REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qni_1_E DATA FIRST_RESID 10 DATA SEQUENCE AHVAPGELDE YYGFWSGGHQ GEVRVLGVPS MRELMRIPVF NVDSATGWGI DATA SEQUENCE TNESKEILGG DQQYLNGDCH HPHISMTDGR YDGKYLFIND KANTRVARIR DATA SEQUENCE LDIMKTDKIT HIPNVQAIHG LRLQKVPKTN YVFCNAEFVI PQPNDGTDFS DATA SEQUENCE LDNSYTMFTA IDAETMDVAW QVIVDGNLDN TDADYTGKYA TSTCYNSERA DATA SEQUENCE VDLAGTMRND RDWVVVFNVE RIAAAVKAGN FKTIGDSKVP VVDGRGESEF DATA SEQUENCE TRYIPVPKNP HGLNTSPDGK YFIANGKLSP TVSVIAIDKL DDLFEDKIEL DATA SEQUENCE RDTIVAEPEL GLGPLHTTFD GRGNAYTTLF IDSQVCKWNI ADAIKHYNGD DATA SEQUENCE RVNYIRQKLD VQYQPGHNHA SLTESRDADG KWLVVLSKFS KDRFLPVGPL DATA SEQUENCE HPENDQLIDI SGEEMKLVHD GPTYAEPHDC ILVRRDQIKT KKIYERNDPY DATA SEQUENCE FASCRAQAEK DGVTLESDNK VIRDGNKVRV YMTSVAPQYG MTDFKVKEGD DATA SEQUENCE EVTVYITNLD MVEDVTHGFC MVNHGVSMEI SPQQTASVTF TAGKPGVYWY DATA SEQUENCE YCNWFCHALH MEMVGRMLVE AA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.328 177.584 -0.427 0.000 1.274 10 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 10 A CB 0.000 18.873 19.000 -0.211 0.000 0.831 11 H N -0.134 118.974 119.070 0.064 0.000 2.572 11 H HA 0.630 5.186 4.556 0.000 0.000 0.359 11 H C -1.245 174.081 175.328 -0.003 0.000 1.134 11 H CA -0.619 55.436 56.048 0.013 0.000 1.187 11 H CB 1.987 31.765 29.762 0.027 0.000 1.597 11 H HN 0.034 nan 8.280 nan 0.000 0.524 12 V N 2.164 122.122 119.914 0.073 0.000 2.349 12 V HA 0.421 4.542 4.120 0.000 0.000 0.284 12 V C 0.547 176.649 176.094 0.013 0.000 1.014 12 V CA -0.799 61.513 62.300 0.019 0.000 0.826 12 V CB 0.893 32.694 31.823 -0.038 0.000 1.009 12 V HN 0.947 nan 8.190 nan 0.000 0.431 13 A N 6.797 129.628 122.820 0.019 0.000 2.272 13 A HA 0.791 5.111 4.320 0.000 0.000 0.275 13 A C -2.482 175.096 177.584 -0.010 0.000 1.096 13 A CA -1.579 50.461 52.037 0.004 0.000 0.822 13 A CB -0.005 18.999 19.000 0.007 0.000 1.088 13 A HN 0.641 nan 8.150 nan 0.000 0.495 14 P HA 0.282 nan 4.420 nan 0.000 0.262 14 P C 0.901 178.190 177.300 -0.018 0.000 1.199 14 P CA 1.942 65.030 63.100 -0.020 0.000 0.763 14 P CB 0.574 32.262 31.700 -0.019 0.000 0.790 15 G N 2.475 111.263 108.800 -0.021 0.000 2.284 15 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 15 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 15 G C 0.070 174.957 174.900 -0.021 0.000 1.009 15 G CA -0.411 44.678 45.100 -0.019 0.000 0.625 15 G HN 0.530 nan 8.290 nan 0.000 0.501 16 E N 0.447 120.634 120.200 -0.021 0.000 2.349 16 E HA 0.650 5.000 4.350 0.000 0.000 0.265 16 E C 0.078 176.655 176.600 -0.038 0.000 1.064 16 E CA -0.372 56.015 56.400 -0.023 0.000 0.886 16 E CB 1.324 31.018 29.700 -0.011 0.000 1.036 16 E HN 0.355 nan 8.360 nan 0.000 0.413 17 L N 1.467 122.662 121.223 -0.048 0.000 2.322 17 L HA 0.338 4.678 4.340 0.000 0.000 0.269 17 L C -0.175 176.642 176.870 -0.089 0.000 1.012 17 L CA -0.865 53.930 54.840 -0.075 0.000 0.815 17 L CB 1.439 43.448 42.059 -0.083 0.000 1.295 17 L HN 0.463 nan 8.230 nan 0.000 0.438 18 D N -0.174 120.150 120.400 -0.128 0.000 2.360 18 D HA 0.060 4.700 4.640 0.000 0.000 0.242 18 D C 0.521 176.736 176.300 -0.142 0.000 1.184 18 D CA -0.062 53.861 54.000 -0.128 0.000 0.930 18 D CB 1.095 41.792 40.800 -0.171 0.000 1.161 18 D HN 0.513 nan 8.370 nan 0.000 0.447 19 E N -0.554 119.602 120.200 -0.072 0.000 2.364 19 E HA 0.031 4.381 4.350 0.000 0.000 0.196 19 E C -0.416 176.007 176.600 -0.295 0.000 0.990 19 E CA 0.318 56.629 56.400 -0.149 0.000 0.886 19 E CB 0.450 30.116 29.700 -0.057 0.000 0.866 19 E HN 0.409 nan 8.360 nan 0.000 0.493 20 Y N -1.405 118.833 120.300 -0.103 0.000 2.576 20 Y HA 0.358 4.908 4.550 0.000 0.000 0.346 20 Y C -0.747 175.044 175.900 -0.182 0.000 1.018 20 Y CA -1.174 56.891 58.100 -0.059 0.000 1.050 20 Y CB 0.997 39.498 38.460 0.069 0.000 1.280 20 Y HN -0.173 nan 8.280 nan 0.000 0.474 21 Y N 0.202 120.573 120.300 0.118 0.000 2.361 21 Y HA 0.627 5.177 4.550 0.000 0.000 0.332 21 Y C 0.502 176.295 175.900 -0.178 0.000 1.101 21 Y CA -1.037 56.974 58.100 -0.148 0.000 1.137 21 Y CB 1.868 40.185 38.460 -0.238 0.000 1.207 21 Y HN 0.659 nan 8.280 nan 0.000 0.463 22 G N 2.976 111.701 108.800 -0.126 0.000 2.557 22 G HA2 0.520 4.480 3.960 0.000 0.000 0.310 22 G HA3 0.520 4.480 3.960 0.000 0.000 0.310 22 G C -1.748 173.107 174.900 -0.075 0.000 1.328 22 G CA -0.431 44.726 45.100 0.095 0.000 0.945 22 G HN 0.366 nan 8.290 nan 0.000 0.494 23 F N 2.283 122.384 119.950 0.252 0.000 2.293 23 F HA 0.364 4.891 4.527 0.000 0.000 0.370 23 F C 0.308 176.194 175.800 0.142 0.000 1.090 23 F CA -1.133 56.951 58.000 0.141 0.000 1.133 23 F CB 0.952 39.934 39.000 -0.030 0.000 1.360 23 F HN 0.354 nan 8.300 nan 0.000 0.489 24 W N 3.348 124.656 121.300 0.014 0.000 2.316 24 W HA 0.274 4.934 4.660 0.000 0.000 0.311 24 W C 0.305 176.821 176.519 -0.004 0.000 1.217 24 W CA -0.768 56.564 57.345 -0.022 0.000 1.199 24 W CB 1.902 31.342 29.460 -0.034 0.000 1.202 24 W HN 0.395 nan 8.180 nan 0.000 0.528 25 S N 1.556 117.296 115.700 0.066 0.000 2.576 25 S HA 0.280 4.750 4.470 0.000 0.000 0.276 25 S C 0.850 175.527 174.600 0.129 0.000 1.339 25 S CA -0.181 58.057 58.200 0.063 0.000 1.039 25 S CB 1.737 64.933 63.200 -0.007 0.000 0.902 25 S HN 0.614 nan 8.310 nan 0.000 0.516 26 G N 0.409 109.285 108.800 0.126 0.000 3.088 26 G HA2 0.503 4.463 3.960 0.000 0.000 0.217 26 G HA3 0.503 4.463 3.960 0.000 0.000 0.217 26 G C 0.946 175.903 174.900 0.095 0.000 1.159 26 G CA 0.085 45.257 45.100 0.121 0.000 0.760 26 G HN 1.575 nan 8.290 nan 0.000 0.550 27 G N 1.042 109.924 108.800 0.138 0.000 2.528 27 G HA2 -0.332 3.628 3.960 0.000 0.000 0.262 27 G HA3 -0.332 3.628 3.960 0.000 0.000 0.262 27 G C 0.783 175.804 174.900 0.202 0.000 1.200 27 G CA 0.313 45.525 45.100 0.186 0.000 0.951 27 G HN 0.895 nan 8.290 nan 0.000 0.566 28 H N 1.133 120.242 119.070 0.066 0.000 2.547 28 H HA 0.234 4.790 4.556 0.000 0.000 0.274 28 H C 1.883 177.267 175.328 0.094 0.000 1.024 28 H CA 1.226 57.323 56.048 0.081 0.000 1.155 28 H CB 0.054 29.858 29.762 0.069 0.000 1.344 28 H HN 0.510 nan 8.280 nan 0.000 0.598 29 Q N 1.268 121.039 119.800 -0.048 0.000 2.302 29 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 29 Q C 1.228 177.301 176.000 0.123 0.000 0.936 29 Q CA 1.214 57.026 55.803 0.015 0.000 0.886 29 Q CB 0.129 28.882 28.738 0.025 0.000 0.986 29 Q HN 0.721 nan 8.270 nan 0.000 0.487 30 G N 1.109 110.006 108.800 0.162 0.000 2.254 30 G HA2 -0.276 3.684 3.960 0.000 0.000 0.225 30 G HA3 -0.276 3.684 3.960 0.000 0.000 0.225 30 G C 0.209 175.215 174.900 0.177 0.000 1.003 30 G CA 0.439 45.681 45.100 0.237 0.000 0.622 30 G HN 0.543 nan 8.290 nan 0.000 0.507 31 E N -0.076 120.186 120.200 0.104 0.000 2.504 31 E HA 0.710 5.060 4.350 0.000 0.000 0.253 31 E C -0.849 175.773 176.600 0.037 0.000 1.151 31 E CA -0.810 55.606 56.400 0.026 0.000 0.972 31 E CB 2.038 31.750 29.700 0.019 0.000 1.247 31 E HN 0.334 nan 8.360 nan 0.000 0.519 32 V N 0.852 120.765 119.914 -0.000 0.000 2.487 32 V HA 0.379 4.499 4.120 0.000 0.000 0.298 32 V C -0.503 175.639 176.094 0.079 0.000 1.028 32 V CA -0.712 61.618 62.300 0.050 0.000 0.860 32 V CB 1.467 33.290 31.823 0.000 0.000 0.991 32 V HN 0.559 nan 8.190 nan 0.000 0.427 33 R N 3.218 123.801 120.500 0.137 0.000 2.346 33 R HA 0.686 5.026 4.340 0.000 0.000 0.311 33 R C -1.095 175.255 176.300 0.083 0.000 0.983 33 R CA -0.594 55.555 56.100 0.082 0.000 0.880 33 R CB 1.997 32.321 30.300 0.041 0.000 1.100 33 R HN 0.508 nan 8.270 nan 0.000 0.453 34 V N 5.509 125.423 119.914 -0.001 0.000 2.350 34 V HA 0.333 4.453 4.120 0.000 0.000 0.276 34 V C 0.072 176.062 176.094 -0.173 0.000 1.028 34 V CA -0.519 61.715 62.300 -0.111 0.000 0.860 34 V CB 0.736 32.513 31.823 -0.077 0.000 0.990 34 V HN 0.551 nan 8.190 nan 0.000 0.453 35 L N 3.621 124.694 121.223 -0.251 0.000 2.313 35 L HA 0.821 5.161 4.340 0.000 0.000 0.268 35 L C 0.694 177.418 176.870 -0.243 0.000 1.010 35 L CA -0.690 53.952 54.840 -0.330 0.000 0.814 35 L CB 1.840 43.504 42.059 -0.659 0.000 1.304 35 L HN 0.692 nan 8.230 nan 0.000 0.441 36 G N 0.668 109.320 108.800 -0.248 0.000 2.335 36 G HA2 0.556 4.516 3.960 0.000 0.000 0.316 36 G HA3 0.556 4.516 3.960 0.000 0.000 0.316 36 G C -0.835 173.925 174.900 -0.232 0.000 1.129 36 G CA -0.253 44.718 45.100 -0.216 0.000 0.899 36 G HN 0.241 nan 8.290 nan 0.000 0.448 37 V N 4.299 124.110 119.914 -0.171 0.000 2.547 37 V HA 0.414 4.534 4.120 0.000 0.000 0.299 37 V C -1.380 174.631 176.094 -0.138 0.000 1.040 37 V CA -1.577 60.593 62.300 -0.216 0.000 0.913 37 V CB 2.596 34.314 31.823 -0.175 0.000 0.992 37 V HN 0.700 nan 8.190 nan 0.000 0.449 38 P HA 0.016 nan 4.420 nan 0.000 0.257 38 P C 1.201 178.243 177.300 -0.430 0.000 1.281 38 P CA 0.441 63.225 63.100 -0.527 0.000 0.826 38 P CB 0.372 31.675 31.700 -0.662 0.000 1.237 39 S N -0.524 114.991 115.700 -0.310 0.000 2.447 39 S HA -0.096 4.374 4.470 0.000 0.000 0.233 39 S C 1.379 175.725 174.600 -0.425 0.000 1.006 39 S CA 0.568 58.583 58.200 -0.308 0.000 0.957 39 S CB -1.005 62.073 63.200 -0.205 0.000 0.773 39 S HN -0.059 nan 8.310 nan 0.000 0.507 40 M N -0.539 118.809 119.600 -0.421 0.000 2.856 40 M HA -0.152 4.328 4.480 0.000 0.000 0.189 40 M C -0.195 175.879 176.300 -0.377 0.000 0.612 40 M CA 0.889 55.923 55.300 -0.443 0.000 0.673 40 M CB -2.497 29.808 32.600 -0.492 0.000 2.440 40 M HN 0.539 nan 8.290 nan 0.000 0.437 41 R N 0.833 121.148 120.500 -0.309 0.000 2.459 41 R HA 0.447 4.787 4.340 0.000 0.000 0.281 41 R C 0.629 176.778 176.300 -0.252 0.000 1.050 41 R CA -0.551 55.405 56.100 -0.240 0.000 1.055 41 R CB 1.099 31.293 30.300 -0.177 0.000 1.045 41 R HN 0.235 nan 8.270 nan 0.000 0.495 42 E N 3.237 123.306 120.200 -0.219 0.000 2.129 42 E HA 0.026 4.376 4.350 0.000 0.000 0.283 42 E C 0.304 176.826 176.600 -0.131 0.000 1.080 42 E CA -0.134 56.146 56.400 -0.199 0.000 0.867 42 E CB 0.540 30.135 29.700 -0.175 0.000 1.056 42 E HN 0.540 nan 8.360 nan 0.000 0.404 43 L N 3.985 125.140 121.223 -0.114 0.000 2.307 43 L HA 0.223 4.563 4.340 0.000 0.000 0.211 43 L C 0.575 177.429 176.870 -0.026 0.000 1.099 43 L CA 0.201 55.005 54.840 -0.061 0.000 0.816 43 L CB 0.069 42.105 42.059 -0.039 0.000 0.952 43 L HN 0.563 nan 8.230 nan 0.000 0.455 44 M N -0.734 118.849 119.600 -0.029 0.000 2.562 44 M HA 0.385 4.865 4.480 0.000 0.000 0.281 44 M C -1.818 174.480 176.300 -0.003 0.000 1.195 44 M CA -0.463 54.837 55.300 -0.000 0.000 0.888 44 M CB 1.966 34.578 32.600 0.019 0.000 1.731 44 M HN -0.146 nan 8.290 nan 0.000 0.493 45 R N 3.484 123.989 120.500 0.008 0.000 2.494 45 R HA 0.749 5.089 4.340 0.000 0.000 0.305 45 R C -1.090 175.202 176.300 -0.013 0.000 0.959 45 R CA -0.636 55.466 56.100 0.003 0.000 0.864 45 R CB 1.433 31.737 30.300 0.006 0.000 1.159 45 R HN 0.704 nan 8.270 nan 0.000 0.446 46 I N 5.162 125.702 120.570 -0.049 0.000 2.388 46 I HA 0.235 4.406 4.170 0.000 0.000 0.281 46 I C -1.954 174.022 176.117 -0.235 0.000 1.046 46 I CA -2.352 58.863 61.300 -0.142 0.000 1.187 46 I CB 1.416 39.320 38.000 -0.161 0.000 1.351 46 I HN 0.262 nan 8.210 nan 0.000 0.472 47 P HA 0.017 nan 4.420 nan 0.000 0.266 47 P C 0.168 177.022 177.300 -0.742 0.000 1.195 47 P CA 0.232 63.128 63.100 -0.339 0.000 0.768 47 P CB 2.183 33.784 31.700 -0.166 0.000 0.838 48 V N 1.625 121.242 119.914 -0.495 0.000 3.629 48 V HA 0.110 4.230 4.120 0.000 0.000 0.194 48 V C 1.286 177.142 176.094 -0.396 0.000 1.343 48 V CA 0.822 62.727 62.300 -0.658 0.000 1.292 48 V CB -0.607 30.767 31.823 -0.749 0.000 1.287 48 V HN 0.283 nan 8.190 nan 0.000 0.554 49 F N 1.865 121.896 119.950 0.135 0.000 2.682 49 F HA 0.342 4.869 4.527 0.000 0.000 0.308 49 F C 1.026 176.956 175.800 0.218 0.000 1.093 49 F CA -0.856 57.260 58.000 0.193 0.000 1.244 49 F CB -0.419 38.647 39.000 0.111 0.000 1.052 49 F HN 0.350 nan 8.300 nan 0.000 0.573 50 N N -0.689 118.204 118.700 0.322 0.000 2.447 50 N HA 0.510 5.250 4.740 0.000 0.000 0.271 50 N C -1.105 174.598 175.510 0.321 0.000 1.226 50 N CA -0.737 52.478 53.050 0.275 0.000 0.980 50 N CB 1.256 39.862 38.487 0.198 0.000 1.206 50 N HN -0.217 nan 8.380 nan 0.000 0.558 51 V N 0.463 120.524 119.914 0.244 0.000 2.326 51 V HA 0.160 4.280 4.120 0.000 0.000 0.281 51 V C -0.833 175.378 176.094 0.195 0.000 1.015 51 V CA -0.577 61.859 62.300 0.227 0.000 0.823 51 V CB 0.604 32.518 31.823 0.153 0.000 1.009 51 V HN 0.752 nan 8.190 nan 0.000 0.436 52 D N 3.164 123.708 120.400 0.240 0.000 2.339 52 D HA 0.145 4.785 4.640 0.000 0.000 0.241 52 D C 1.302 177.696 176.300 0.157 0.000 1.183 52 D CA 0.341 54.455 54.000 0.189 0.000 0.859 52 D CB 1.799 42.733 40.800 0.222 0.000 1.067 52 D HN 0.433 nan 8.370 nan 0.000 0.484 53 S N 2.886 118.647 115.700 0.101 0.000 2.442 53 S HA -0.136 4.334 4.470 0.000 0.000 0.236 53 S C 1.639 176.279 174.600 0.067 0.000 1.007 53 S CA 1.293 59.535 58.200 0.069 0.000 0.965 53 S CB -0.103 63.118 63.200 0.035 0.000 0.773 53 S HN 0.563 nan 8.310 nan 0.000 0.504 54 A N 1.258 124.123 122.820 0.075 0.000 1.838 54 A HA 0.012 4.332 4.320 0.000 0.000 0.215 54 A C 2.445 180.196 177.584 0.279 0.000 1.273 54 A CA 1.887 53.954 52.037 0.050 0.000 0.602 54 A CB -1.681 17.319 19.000 -0.000 0.000 0.934 54 A HN 0.698 nan 8.150 nan 0.000 0.461 55 T N -3.406 111.388 114.554 0.400 0.000 3.007 55 T HA 0.313 4.663 4.350 0.000 0.000 0.270 55 T C 1.423 176.333 174.700 0.349 0.000 1.107 55 T CA 1.379 63.770 62.100 0.486 0.000 1.118 55 T CB -0.318 68.801 68.868 0.418 0.000 0.889 55 T HN 1.995 nan 8.240 nan 0.000 0.506 56 G N 0.348 109.314 108.800 0.277 0.000 2.141 56 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 56 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 56 G C -0.106 174.905 174.900 0.185 0.000 0.982 56 G CA -0.091 45.125 45.100 0.194 0.000 0.662 56 G HN 0.704 nan 8.290 nan 0.000 0.527 57 W N 0.889 122.257 121.300 0.113 0.000 2.397 57 W HA 0.378 5.038 4.660 0.000 0.000 0.327 57 W C 1.099 177.666 176.519 0.081 0.000 1.421 57 W CA 1.290 58.694 57.345 0.098 0.000 1.288 57 W CB 0.086 29.603 29.460 0.094 0.000 1.312 57 W HN 1.237 nan 8.180 nan 0.000 0.559 58 G N 4.141 112.643 108.800 -0.496 0.000 2.284 58 G HA2 -0.318 3.642 3.960 0.000 0.000 0.216 58 G HA3 -0.318 3.642 3.960 0.000 0.000 0.216 58 G C 0.705 175.516 174.900 -0.147 0.000 1.009 58 G CA 0.383 45.327 45.100 -0.259 0.000 0.625 58 G HN 0.555 nan 8.290 nan 0.000 0.501 59 I N 1.712 122.223 120.570 -0.098 0.000 2.729 59 I HA 0.143 4.314 4.170 0.000 0.000 0.256 59 I C 2.048 178.119 176.117 -0.076 0.000 1.115 59 I CA 1.084 62.357 61.300 -0.046 0.000 1.446 59 I CB -0.452 37.558 38.000 0.017 0.000 1.176 59 I HN 0.393 nan 8.210 nan 0.000 0.446 60 T N -1.352 113.140 114.554 -0.102 0.000 2.795 60 T HA 0.016 4.366 4.350 0.000 0.000 0.314 60 T C 0.713 175.296 174.700 -0.195 0.000 1.069 60 T CA 0.034 62.054 62.100 -0.134 0.000 1.071 60 T CB 0.588 69.375 68.868 -0.135 0.000 0.988 60 T HN 0.200 nan 8.240 nan 0.000 0.543 61 N N 0.086 118.660 118.700 -0.211 0.000 2.354 61 N HA -0.048 4.692 4.740 0.000 0.000 0.179 61 N C 1.650 177.040 175.510 -0.200 0.000 1.021 61 N CA 0.554 53.482 53.050 -0.203 0.000 0.887 61 N CB 0.063 38.413 38.487 -0.229 0.000 0.974 61 N HN 0.656 nan 8.380 nan 0.000 0.437 62 E N 0.441 120.503 120.200 -0.231 0.000 2.028 62 E HA -0.126 4.224 4.350 0.000 0.000 0.190 62 E C 2.191 178.656 176.600 -0.226 0.000 0.984 62 E CA 1.281 57.557 56.400 -0.207 0.000 0.800 62 E CB -0.341 29.166 29.700 -0.322 0.000 0.758 62 E HN 0.282 nan 8.360 nan 0.000 0.448 63 S N 0.958 116.427 115.700 -0.386 0.000 2.370 63 S HA -0.224 4.247 4.470 0.000 0.000 0.226 63 S C 1.818 176.021 174.600 -0.661 0.000 1.033 63 S CA 1.286 58.945 58.200 -0.902 0.000 1.011 63 S CB -0.264 62.140 63.200 -1.326 0.000 0.852 63 S HN 0.102 nan 8.310 nan 0.000 0.457 64 K N 0.969 121.133 120.400 -0.393 0.000 2.097 64 K HA -0.029 4.291 4.320 0.000 0.000 0.205 64 K C 2.412 178.931 176.600 -0.135 0.000 1.050 64 K CA 1.313 57.459 56.287 -0.236 0.000 0.938 64 K CB -0.183 32.216 32.500 -0.168 0.000 0.718 64 K HN 0.615 nan 8.250 nan 0.000 0.442 65 E N 1.143 121.271 120.200 -0.120 0.000 2.110 65 E HA -0.177 4.173 4.350 0.000 0.000 0.193 65 E C 1.891 178.485 176.600 -0.010 0.000 0.988 65 E CA 0.947 57.315 56.400 -0.053 0.000 0.804 65 E CB 0.043 29.716 29.700 -0.045 0.000 0.745 65 E HN 0.234 nan 8.360 nan 0.000 0.458 66 I N 0.576 121.139 120.570 -0.011 0.000 2.202 66 I HA -0.274 3.896 4.170 0.000 0.000 0.242 66 I C 2.361 178.540 176.117 0.103 0.000 1.091 66 I CA 0.791 62.134 61.300 0.073 0.000 1.368 66 I CB -0.179 37.919 38.000 0.165 0.000 1.058 66 I HN 0.171 nan 8.210 nan 0.000 0.410 67 L N 0.492 121.749 121.223 0.058 0.000 2.079 67 L HA -0.122 4.218 4.340 0.000 0.000 0.210 67 L C 1.805 178.798 176.870 0.206 0.000 1.081 67 L CA 1.083 56.008 54.840 0.143 0.000 0.752 67 L CB -1.309 40.787 42.059 0.061 0.000 0.896 67 L HN 0.533 nan 8.230 nan 0.000 0.433 68 G N -0.459 108.405 108.800 0.107 0.000 2.627 68 G HA2 -0.125 3.835 3.960 0.000 0.000 0.312 68 G HA3 -0.125 3.835 3.960 0.000 0.000 0.312 68 G C 0.555 175.508 174.900 0.088 0.000 1.299 68 G CA 0.113 45.266 45.100 0.088 0.000 0.989 68 G HN 1.126 nan 8.290 nan 0.000 0.547 69 G N -1.662 107.120 108.800 -0.030 0.000 2.757 69 G HA2 0.275 4.235 3.960 0.000 0.000 0.686 69 G HA3 0.275 4.235 3.960 0.000 0.000 0.686 69 G C 0.044 174.866 174.900 -0.130 0.000 1.452 69 G CA 0.746 45.725 45.100 -0.202 0.000 0.922 69 G HN 2.236 nan 8.290 nan 0.000 0.588 70 D N -0.451 119.859 120.400 -0.149 0.000 2.370 70 D HA 0.343 4.983 4.640 0.000 0.000 0.230 70 D C 0.660 176.881 176.300 -0.132 0.000 1.143 70 D CA 0.616 54.550 54.000 -0.110 0.000 0.834 70 D CB 0.518 41.268 40.800 -0.083 0.000 0.944 70 D HN 0.757 nan 8.370 nan 0.000 0.504 71 Q N 0.120 119.796 119.800 -0.207 0.000 2.438 71 Q HA 0.075 4.415 4.340 0.000 0.000 0.272 71 Q C -1.708 174.026 176.000 -0.443 0.000 0.994 71 Q CA -0.753 54.864 55.803 -0.311 0.000 0.887 71 Q CB 1.566 30.073 28.738 -0.384 0.000 1.432 71 Q HN 0.209 nan 8.270 nan 0.000 0.392 72 Q N 2.450 122.068 119.800 -0.303 0.000 2.293 72 Q HA 0.286 4.626 4.340 0.000 0.000 0.251 72 Q C -1.682 174.176 176.000 -0.237 0.000 0.930 72 Q CA -0.089 55.595 55.803 -0.197 0.000 0.893 72 Q CB 0.647 29.341 28.738 -0.073 0.000 1.215 72 Q HN 0.545 nan 8.270 nan 0.000 0.425 73 Y N 3.679 124.041 120.300 0.102 0.000 2.326 73 Y HA 0.240 4.791 4.550 0.000 0.000 0.329 73 Y C 0.189 176.165 175.900 0.126 0.000 0.973 73 Y CA -0.742 57.426 58.100 0.113 0.000 1.162 73 Y CB 1.417 39.956 38.460 0.131 0.000 1.147 73 Y HN 0.629 nan 8.280 nan 0.000 0.456 74 L N 2.824 124.209 121.223 0.269 0.000 2.591 74 L HA 0.142 4.482 4.340 0.000 0.000 0.228 74 L C 0.146 177.146 176.870 0.216 0.000 1.133 74 L CA 0.242 55.207 54.840 0.208 0.000 0.880 74 L CB -0.458 41.692 42.059 0.152 0.000 1.033 74 L HN 0.660 nan 8.230 nan 0.000 0.450 75 N N -1.063 117.775 118.700 0.230 0.000 2.571 75 N HA 0.755 5.495 4.740 0.000 0.000 0.273 75 N C -0.538 175.067 175.510 0.159 0.000 1.340 75 N CA -0.613 52.549 53.050 0.187 0.000 0.789 75 N CB 2.259 40.832 38.487 0.142 0.000 1.514 75 N HN -0.121 nan 8.380 nan 0.000 0.499 76 G N -0.687 108.200 108.800 0.145 0.000 2.623 76 G HA2 0.403 4.363 3.960 0.000 0.000 0.290 76 G HA3 0.403 4.363 3.960 0.000 0.000 0.290 76 G C -2.183 172.762 174.900 0.074 0.000 1.437 76 G CA -0.474 44.645 45.100 0.033 0.000 0.798 76 G HN 0.663 nan 8.290 nan 0.000 0.488 77 D N -0.449 119.939 120.400 -0.020 0.000 2.364 77 D HA 0.400 5.040 4.640 0.000 0.000 0.251 77 D C 0.070 176.467 176.300 0.162 0.000 1.282 77 D CA -0.379 53.702 54.000 0.135 0.000 0.927 77 D CB 0.166 41.070 40.800 0.173 0.000 1.267 77 D HN 0.626 nan 8.370 nan 0.000 0.531 78 C N 1.921 121.351 119.300 0.217 0.000 2.330 78 C HA 0.621 5.081 4.460 0.000 0.000 0.344 78 C C 1.227 176.312 174.990 0.158 0.000 1.273 78 C CA -0.580 58.563 59.018 0.208 0.000 1.879 78 C CB 0.381 28.293 27.740 0.288 0.000 2.376 78 C HN 0.681 nan 8.230 nan 0.000 0.534 79 H N 0.024 118.886 119.070 -0.346 0.000 2.800 79 H HA 0.134 4.690 4.556 0.000 0.000 0.257 79 H C -0.209 174.759 175.328 -0.600 0.000 0.967 79 H CA 0.159 55.818 56.048 -0.650 0.000 1.192 79 H CB 0.381 29.294 29.762 -1.414 0.000 1.441 79 H HN 0.767 nan 8.280 nan 0.000 0.461 80 H N 2.116 121.184 119.070 -0.003 0.000 2.887 80 H HA 0.217 4.773 4.556 0.000 0.000 0.300 80 H C -2.696 172.564 175.328 -0.114 0.000 1.038 80 H CA -2.157 53.837 56.048 -0.089 0.000 1.352 80 H CB 1.733 31.524 29.762 0.050 0.000 1.473 80 H HN 0.156 nan 8.280 nan 0.000 0.503 81 P HA 0.164 nan 4.420 nan 0.000 0.293 81 P C -0.765 176.186 177.300 -0.581 0.000 1.313 81 P CA -0.204 62.741 63.100 -0.258 0.000 0.787 81 P CB 1.434 33.026 31.700 -0.181 0.000 0.910 82 H N 2.594 121.659 119.070 -0.007 0.000 2.717 82 H HA 0.413 4.969 4.556 0.000 0.000 0.366 82 H C -0.395 174.923 175.328 -0.016 0.000 1.132 82 H CA -0.772 55.272 56.048 -0.007 0.000 1.180 82 H CB 2.801 32.596 29.762 0.054 0.000 1.678 82 H HN 0.413 nan 8.280 nan 0.000 0.537 83 I N 2.282 122.845 120.570 -0.013 0.000 2.392 83 I HA 0.162 4.332 4.170 0.000 0.000 0.295 83 I C 0.510 176.677 176.117 0.083 0.000 0.985 83 I CA -0.385 60.872 61.300 -0.071 0.000 1.221 83 I CB 0.861 38.687 38.000 -0.289 0.000 1.366 83 I HN 0.648 nan 8.210 nan 0.000 0.467 84 S N 7.280 123.077 115.700 0.163 0.000 2.566 84 S HA 0.329 4.799 4.470 0.000 0.000 0.280 84 S C -0.324 174.379 174.600 0.172 0.000 1.343 84 S CA -0.353 57.969 58.200 0.204 0.000 1.036 84 S CB 0.771 64.123 63.200 0.253 0.000 0.866 84 S HN 0.659 nan 8.310 nan 0.000 0.526 85 M N 1.026 120.717 119.600 0.151 0.000 2.658 85 M HA 0.466 4.946 4.480 0.000 0.000 0.295 85 M C -1.008 175.342 176.300 0.084 0.000 1.248 85 M CA -0.497 54.893 55.300 0.149 0.000 0.843 85 M CB 2.964 35.662 32.600 0.163 0.000 1.749 85 M HN 0.685 nan 8.290 nan 0.000 0.464 86 T N 0.637 115.236 114.554 0.075 0.000 2.985 86 T HA 0.255 4.605 4.350 0.000 0.000 0.315 86 T C -0.959 173.771 174.700 0.050 0.000 1.001 86 T CA -0.327 61.801 62.100 0.047 0.000 1.016 86 T CB 0.617 69.505 68.868 0.034 0.000 0.993 86 T HN 0.875 nan 8.240 nan 0.000 0.454 87 D N 2.701 123.129 120.400 0.047 0.000 2.697 87 D HA -0.150 4.490 4.640 0.000 0.000 0.238 87 D C 1.255 177.611 176.300 0.094 0.000 1.152 87 D CA 2.110 56.146 54.000 0.062 0.000 0.666 87 D CB -1.161 39.668 40.800 0.049 0.000 1.037 87 D HN 1.223 nan 8.370 nan 0.000 0.423 88 G N -0.017 108.835 108.800 0.086 0.000 2.155 88 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 88 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 88 G C 0.348 175.312 174.900 0.106 0.000 0.983 88 G CA 0.606 45.787 45.100 0.136 0.000 0.676 88 G HN 0.674 nan 8.290 nan 0.000 0.528 89 R N -0.968 119.569 120.500 0.062 0.000 2.750 89 R HA 0.500 4.840 4.340 0.000 0.000 0.281 89 R C -0.694 175.671 176.300 0.109 0.000 0.972 89 R CA -1.084 55.012 56.100 -0.007 0.000 0.912 89 R CB 1.121 31.422 30.300 0.003 0.000 1.187 89 R HN 0.095 nan 8.270 nan 0.000 0.464 90 Y N 1.852 122.216 120.300 0.107 0.000 2.632 90 Y HA -0.047 4.503 4.550 0.000 0.000 0.329 90 Y C 1.225 177.163 175.900 0.064 0.000 1.174 90 Y CA -0.727 57.431 58.100 0.098 0.000 1.469 90 Y CB -0.021 38.519 38.460 0.133 0.000 1.242 90 Y HN 0.686 nan 8.280 nan 0.000 0.540 91 D N -0.482 120.031 120.400 0.189 0.000 2.349 91 D HA 0.146 4.787 4.640 0.000 0.000 0.214 91 D C 1.628 177.947 176.300 0.032 0.000 1.063 91 D CA 0.401 54.450 54.000 0.082 0.000 0.847 91 D CB 0.102 40.920 40.800 0.031 0.000 0.933 91 D HN 0.703 nan 8.370 nan 0.000 0.513 92 G N 0.869 109.694 108.800 0.041 0.000 2.179 92 G HA2 -0.435 3.525 3.960 0.000 0.000 0.257 92 G HA3 -0.435 3.525 3.960 0.000 0.000 0.257 92 G C 0.874 175.690 174.900 -0.140 0.000 1.010 92 G CA 0.847 45.928 45.100 -0.032 0.000 0.736 92 G HN 0.534 nan 8.290 nan 0.000 0.513 93 K N -1.458 118.822 120.400 -0.200 0.000 2.063 93 K HA 0.270 4.590 4.320 0.000 0.000 0.204 93 K C 0.394 176.708 176.600 -0.478 0.000 1.039 93 K CA 0.676 56.714 56.287 -0.416 0.000 0.957 93 K CB 0.184 32.332 32.500 -0.586 0.000 0.764 93 K HN 0.329 nan 8.250 nan 0.000 0.447 94 Y N -0.216 119.982 120.300 -0.171 0.000 2.598 94 Y HA 0.508 5.059 4.550 0.000 0.000 0.340 94 Y C -0.789 174.888 175.900 -0.373 0.000 1.038 94 Y CA -1.256 56.639 58.100 -0.341 0.000 1.100 94 Y CB 1.534 39.727 38.460 -0.446 0.000 1.281 94 Y HN -0.056 nan 8.280 nan 0.000 0.488 95 L N 2.272 123.265 121.223 -0.382 0.000 2.439 95 L HA 0.646 4.986 4.340 0.000 0.000 0.270 95 L C -2.098 174.511 176.870 -0.436 0.000 0.972 95 L CA -0.381 54.250 54.840 -0.350 0.000 0.836 95 L CB 0.791 42.547 42.059 -0.506 0.000 1.255 95 L HN 0.478 nan 8.230 nan 0.000 0.404 96 F N 5.410 125.306 119.950 -0.091 0.000 2.492 96 F HA 0.681 5.208 4.527 0.000 0.000 0.327 96 F C 0.025 175.814 175.800 -0.019 0.000 1.079 96 F CA -0.552 57.406 58.000 -0.069 0.000 0.967 96 F CB 1.912 40.877 39.000 -0.058 0.000 1.169 96 F HN 0.302 nan 8.300 nan 0.000 0.472 97 I N 1.555 122.230 120.570 0.174 0.000 3.006 97 I HA 0.348 4.518 4.170 0.000 0.000 0.306 97 I C -1.407 174.837 176.117 0.212 0.000 1.250 97 I CA -0.780 60.617 61.300 0.163 0.000 0.996 97 I CB 2.351 40.410 38.000 0.098 0.000 1.261 97 I HN 0.839 nan 8.210 nan 0.000 0.442 98 N N 1.948 120.734 118.700 0.143 0.000 2.476 98 N HA 0.492 5.232 4.740 0.000 0.000 0.276 98 N C -1.612 173.851 175.510 -0.079 0.000 1.204 98 N CA -0.581 52.490 53.050 0.037 0.000 0.974 98 N CB 1.356 39.805 38.487 -0.063 0.000 1.204 98 N HN 0.384 nan 8.380 nan 0.000 0.543 99 D N -1.116 119.090 120.400 -0.324 0.000 2.421 99 D HA 0.162 4.802 4.640 0.000 0.000 0.254 99 D C -0.052 176.029 176.300 -0.364 0.000 1.238 99 D CA -0.609 53.028 54.000 -0.606 0.000 0.919 99 D CB 1.251 41.268 40.800 -1.304 0.000 1.152 99 D HN 0.674 nan 8.370 nan 0.000 0.552 100 K N 2.666 122.914 120.400 -0.253 0.000 2.167 100 K HA 0.009 4.329 4.320 0.000 0.000 0.203 100 K C 1.633 178.154 176.600 -0.131 0.000 1.052 100 K CA 1.039 57.210 56.287 -0.193 0.000 0.956 100 K CB 0.150 32.537 32.500 -0.188 0.000 0.735 100 K HN 0.394 nan 8.250 nan 0.000 0.451 101 A N 1.745 124.484 122.820 -0.135 0.000 1.845 101 A HA -0.122 4.198 4.320 0.000 0.000 0.215 101 A C 1.245 178.710 177.584 -0.198 0.000 1.195 101 A CA 1.621 53.589 52.037 -0.115 0.000 0.616 101 A CB -0.317 18.623 19.000 -0.101 0.000 0.832 101 A HN 0.391 nan 8.150 nan 0.000 0.443 102 N N -0.126 118.365 118.700 -0.348 0.000 2.458 102 N HA 0.148 4.888 4.740 0.000 0.000 0.274 102 N C -0.920 174.406 175.510 -0.306 0.000 1.242 102 N CA 0.579 53.354 53.050 -0.460 0.000 0.904 102 N CB 0.409 38.290 38.487 -1.011 0.000 1.206 102 N HN 0.308 nan 8.380 nan 0.000 0.510 103 T N 0.950 115.372 114.554 -0.220 0.000 3.357 103 T HA -0.226 4.124 4.350 0.000 0.000 0.422 103 T C 0.137 174.731 174.700 -0.177 0.000 0.768 103 T CA 0.946 62.955 62.100 -0.152 0.000 2.153 103 T CB -1.048 67.792 68.868 -0.048 0.000 1.688 103 T HN 0.462 nan 8.240 nan 0.000 0.659 104 R N -0.460 119.885 120.500 -0.259 0.000 2.799 104 R HA 0.790 5.130 4.340 0.000 0.000 0.270 104 R C -1.056 175.185 176.300 -0.099 0.000 1.010 104 R CA -1.064 54.907 56.100 -0.215 0.000 0.916 104 R CB 2.049 32.193 30.300 -0.260 0.000 1.228 104 R HN 0.172 nan 8.270 nan 0.000 0.469 105 V N 0.779 120.715 119.914 0.036 0.000 2.709 105 V HA 0.786 4.906 4.120 0.000 0.000 0.308 105 V C -0.800 175.420 176.094 0.210 0.000 1.062 105 V CA -0.712 61.661 62.300 0.123 0.000 0.901 105 V CB 1.844 33.688 31.823 0.034 0.000 1.003 105 V HN 0.934 nan 8.190 nan 0.000 0.425 106 A N 4.404 127.366 122.820 0.236 0.000 2.380 106 A HA 0.945 5.265 4.320 0.000 0.000 0.315 106 A C -0.658 176.882 177.584 -0.073 0.000 1.101 106 A CA -0.807 51.257 52.037 0.044 0.000 0.771 106 A CB 1.882 20.769 19.000 -0.187 0.000 1.287 106 A HN 0.738 nan 8.150 nan 0.000 0.436 107 R N 1.762 122.114 120.500 -0.246 0.000 2.534 107 R HA 0.679 5.019 4.340 0.000 0.000 0.301 107 R C -1.789 174.209 176.300 -0.504 0.000 0.961 107 R CA -0.460 55.285 56.100 -0.592 0.000 0.871 107 R CB 1.032 30.896 30.300 -0.728 0.000 1.170 107 R HN 0.722 nan 8.270 nan 0.000 0.446 108 I N 3.935 124.182 120.570 -0.539 0.000 2.474 108 I HA 0.415 4.585 4.170 0.000 0.000 0.294 108 I C 0.273 176.212 176.117 -0.296 0.000 1.005 108 I CA -1.027 60.032 61.300 -0.402 0.000 1.113 108 I CB 2.055 39.818 38.000 -0.395 0.000 1.289 108 I HN 0.416 nan 8.210 nan 0.000 0.436 109 R N 5.666 126.032 120.500 -0.224 0.000 2.216 109 R HA 0.295 4.635 4.340 0.000 0.000 0.332 109 R C 0.692 176.869 176.300 -0.204 0.000 1.056 109 R CA -0.318 55.706 56.100 -0.125 0.000 0.901 109 R CB 0.893 31.119 30.300 -0.123 0.000 1.039 109 R HN 0.650 nan 8.270 nan 0.000 0.456 110 L N 2.413 123.505 121.223 -0.219 0.000 2.465 110 L HA -0.152 4.188 4.340 0.000 0.000 0.224 110 L C 1.712 178.463 176.870 -0.198 0.000 1.145 110 L CA 0.698 55.391 54.840 -0.244 0.000 0.834 110 L CB -0.268 41.627 42.059 -0.274 0.000 0.944 110 L HN 0.656 nan 8.230 nan 0.000 0.451 111 D N 1.074 121.362 120.400 -0.186 0.000 2.183 111 D HA -0.193 4.447 4.640 0.000 0.000 0.203 111 D C 1.669 177.857 176.300 -0.188 0.000 0.969 111 D CA 1.264 55.162 54.000 -0.170 0.000 0.842 111 D CB -0.106 40.598 40.800 -0.160 0.000 0.957 111 D HN 0.579 nan 8.370 nan 0.000 0.484 112 I N -4.831 115.613 120.570 -0.210 0.000 4.240 112 I HA 0.269 4.439 4.170 0.000 0.000 0.331 112 I C -0.161 175.846 176.117 -0.183 0.000 1.381 112 I CA -0.510 60.651 61.300 -0.232 0.000 1.136 112 I CB 0.264 38.084 38.000 -0.300 0.000 1.137 112 I HN -0.331 nan 8.210 nan 0.000 0.411 113 M N 2.157 121.646 119.600 -0.185 0.000 2.632 113 M HA -0.116 4.364 4.480 0.000 0.000 0.184 113 M C -1.066 175.108 176.300 -0.210 0.000 0.976 113 M CA 1.270 56.469 55.300 -0.168 0.000 0.612 113 M CB -1.823 30.724 32.600 -0.090 0.000 1.181 113 M HN 0.475 nan 8.290 nan 0.000 0.840 114 K N -0.360 119.864 120.400 -0.293 0.000 2.523 114 K HA 0.510 4.831 4.320 0.000 0.000 0.257 114 K C -0.131 176.199 176.600 -0.451 0.000 0.932 114 K CA -0.555 55.495 56.287 -0.396 0.000 0.812 114 K CB 1.569 33.784 32.500 -0.476 0.000 1.326 114 K HN 0.207 nan 8.250 nan 0.000 0.433 115 T N 1.687 115.865 114.554 -0.627 0.000 2.902 115 T HA -0.018 4.332 4.350 0.000 0.000 0.301 115 T C 0.823 175.379 174.700 -0.240 0.000 1.012 115 T CA 0.566 62.347 62.100 -0.531 0.000 1.151 115 T CB 0.475 68.861 68.868 -0.802 0.000 0.946 115 T HN 0.510 nan 8.240 nan 0.000 0.542 116 D N 1.470 121.757 120.400 -0.187 0.000 2.463 116 D HA 0.133 4.773 4.640 0.000 0.000 0.237 116 D C 0.240 176.523 176.300 -0.028 0.000 1.013 116 D CA 0.669 54.612 54.000 -0.096 0.000 0.910 116 D CB 0.475 41.170 40.800 -0.175 0.000 1.080 116 D HN 0.197 nan 8.370 nan 0.000 0.498 117 K N 0.084 120.436 120.400 -0.080 0.000 2.512 117 K HA 0.511 4.831 4.320 0.000 0.000 0.263 117 K C -1.092 175.515 176.600 0.012 0.000 0.966 117 K CA -0.659 55.613 56.287 -0.025 0.000 0.851 117 K CB 2.661 35.112 32.500 -0.082 0.000 1.395 117 K HN -0.029 nan 8.250 nan 0.000 0.440 118 I N 1.510 122.123 120.570 0.071 0.000 2.571 118 I HA 0.162 4.332 4.170 0.000 0.000 0.286 118 I C -0.943 175.239 176.117 0.108 0.000 1.134 118 I CA -0.359 61.003 61.300 0.104 0.000 1.052 118 I CB 2.401 40.500 38.000 0.165 0.000 1.237 118 I HN 0.387 nan 8.210 nan 0.000 0.435 119 T N 3.788 118.384 114.554 0.069 0.000 2.797 119 T HA 0.433 4.783 4.350 0.000 0.000 0.279 119 T C -0.434 174.274 174.700 0.014 0.000 0.991 119 T CA -0.564 61.584 62.100 0.080 0.000 0.979 119 T CB 0.939 69.829 68.868 0.036 0.000 0.943 119 T HN 0.334 nan 8.240 nan 0.000 0.444 120 H N 2.819 121.922 119.070 0.054 0.000 2.562 120 H HA 0.265 4.821 4.556 0.000 0.000 0.314 120 H C -0.055 175.277 175.328 0.008 0.000 1.079 120 H CA -0.662 55.415 56.048 0.047 0.000 1.349 120 H CB 0.982 30.787 29.762 0.072 0.000 1.432 120 H HN 0.309 nan 8.280 nan 0.000 0.479 121 I N 6.323 126.930 120.570 0.061 0.000 2.371 121 I HA 0.133 4.303 4.170 0.000 0.000 0.290 121 I C -1.861 174.279 176.117 0.038 0.000 1.028 121 I CA -2.540 58.765 61.300 0.010 0.000 1.345 121 I CB 0.704 38.675 38.000 -0.048 0.000 1.407 121 I HN 0.354 nan 8.210 nan 0.000 0.501 122 P HA 0.222 nan 4.420 nan 0.000 0.279 122 P C -0.275 177.048 177.300 0.038 0.000 1.252 122 P CA -0.322 62.803 63.100 0.041 0.000 0.811 122 P CB 0.703 32.422 31.700 0.032 0.000 1.035 123 N N -1.958 116.775 118.700 0.054 0.000 2.696 123 N HA -0.127 4.613 4.740 0.000 0.000 0.249 123 N C -0.340 175.213 175.510 0.072 0.000 1.090 123 N CA 0.716 53.805 53.050 0.065 0.000 0.716 123 N CB -1.399 37.125 38.487 0.062 0.000 1.020 123 N HN 0.291 nan 8.380 nan 0.000 0.548 124 V N -0.470 119.482 119.914 0.064 0.000 3.216 124 V HA 0.392 4.512 4.120 0.000 0.000 0.302 124 V C -1.067 175.063 176.094 0.059 0.000 1.286 124 V CA -0.688 61.650 62.300 0.062 0.000 1.048 124 V CB 2.766 34.609 31.823 0.033 0.000 1.081 124 V HN 0.113 nan 8.190 nan 0.000 0.442 125 Q N 1.595 121.434 119.800 0.064 0.000 2.397 125 Q HA 0.741 5.081 4.340 0.000 0.000 0.275 125 Q C -0.480 175.520 176.000 0.000 0.000 1.090 125 Q CA -0.204 55.641 55.803 0.071 0.000 0.809 125 Q CB 2.147 30.981 28.738 0.159 0.000 1.362 125 Q HN 1.601 nan 8.270 nan 0.000 0.431 126 A N 2.376 125.175 122.820 -0.036 0.000 1.848 126 A HA -0.150 4.170 4.320 0.000 0.000 0.241 126 A C -0.481 176.979 177.584 -0.206 0.000 1.341 126 A CA -0.020 51.915 52.037 -0.170 0.000 0.706 126 A CB -1.219 17.531 19.000 -0.416 0.000 1.189 126 A HN 0.472 nan 8.150 nan 0.000 0.259 127 I N 4.391 124.864 120.570 -0.161 0.000 2.363 127 I HA 0.190 4.360 4.170 0.000 0.000 0.292 127 I C 1.447 177.484 176.117 -0.134 0.000 1.075 127 I CA 0.628 61.850 61.300 -0.131 0.000 1.333 127 I CB 0.223 38.145 38.000 -0.129 0.000 1.415 127 I HN 0.849 nan 8.210 nan 0.000 0.502 128 H N 5.568 124.517 119.070 -0.203 0.000 2.570 128 H HA 0.215 4.771 4.556 0.000 0.000 0.268 128 H C 0.806 176.169 175.328 0.058 0.000 1.175 128 H CA 0.273 56.190 56.048 -0.218 0.000 1.686 128 H CB 0.968 30.599 29.762 -0.219 0.000 1.456 128 H HN 0.556 nan 8.280 nan 0.000 0.592 129 G N 1.695 110.479 108.800 -0.027 0.000 2.340 129 G HA2 0.341 4.301 3.960 0.000 0.000 0.245 129 G HA3 0.341 4.301 3.960 0.000 0.000 0.245 129 G C -0.852 174.060 174.900 0.020 0.000 1.294 129 G CA -0.015 45.055 45.100 -0.050 0.000 0.896 129 G HN 0.399 nan 8.290 nan 0.000 0.522 130 L N 2.456 123.689 121.223 0.016 0.000 2.526 130 L HA 0.741 5.081 4.340 0.000 0.000 0.263 130 L C -0.539 176.260 176.870 -0.118 0.000 0.943 130 L CA -0.881 53.967 54.840 0.014 0.000 0.859 130 L CB 1.597 43.708 42.059 0.087 0.000 1.313 130 L HN 0.652 nan 8.230 nan 0.000 0.406 131 R N 3.987 124.402 120.500 -0.141 0.000 2.734 131 R HA 0.653 4.993 4.340 0.000 0.000 0.271 131 R C -1.726 174.519 176.300 -0.092 0.000 1.021 131 R CA -0.904 55.009 56.100 -0.311 0.000 0.893 131 R CB 2.321 32.467 30.300 -0.257 0.000 1.244 131 R HN 0.535 nan 8.270 nan 0.000 0.464 132 L N 1.095 122.259 121.223 -0.099 0.000 2.344 132 L HA 0.446 4.786 4.340 0.000 0.000 0.272 132 L C 0.425 177.338 176.870 0.071 0.000 1.035 132 L CA -0.824 53.966 54.840 -0.084 0.000 0.807 132 L CB 1.401 43.412 42.059 -0.081 0.000 1.237 132 L HN 0.502 nan 8.230 nan 0.000 0.442 133 Q N 1.251 121.070 119.800 0.031 0.000 2.392 133 Q HA 0.072 4.412 4.340 0.000 0.000 0.262 133 Q C -0.052 175.986 176.000 0.064 0.000 1.003 133 Q CA 0.218 56.137 55.803 0.192 0.000 0.888 133 Q CB 1.076 29.905 28.738 0.151 0.000 1.260 133 Q HN 0.593 nan 8.270 nan 0.000 0.435 134 K N 1.668 122.080 120.400 0.020 0.000 2.329 134 K HA 0.209 4.529 4.320 0.000 0.000 0.198 134 K C -0.399 176.179 176.600 -0.037 0.000 1.085 134 K CA 0.193 56.428 56.287 -0.087 0.000 0.961 134 K CB 1.029 33.288 32.500 -0.401 0.000 0.971 134 K HN 0.344 nan 8.250 nan 0.000 0.502 135 V N 2.044 121.960 119.914 0.003 0.000 2.789 135 V HA 0.158 4.278 4.120 0.000 0.000 0.311 135 V C -2.220 173.906 176.094 0.053 0.000 1.073 135 V CA -1.579 60.744 62.300 0.039 0.000 0.921 135 V CB 2.058 33.922 31.823 0.068 0.000 1.009 135 V HN -0.076 nan 8.190 nan 0.000 0.426 136 P HA -0.017 nan 4.420 nan 0.000 0.221 136 P C -0.141 177.172 177.300 0.021 0.000 1.150 136 P CA 0.959 64.075 63.100 0.026 0.000 0.800 136 P CB 0.172 31.880 31.700 0.013 0.000 0.787 137 K N -4.822 115.585 120.400 0.012 0.000 2.755 137 K HA 0.316 4.636 4.320 0.000 0.000 0.294 137 K C -1.210 175.386 176.600 -0.006 0.000 1.060 137 K CA -0.839 55.454 56.287 0.010 0.000 0.845 137 K CB -0.217 32.286 32.500 0.005 0.000 1.539 137 K HN -0.502 nan 8.250 nan 0.000 0.379 138 T N 1.813 116.367 114.554 0.001 0.000 3.182 138 T HA 0.120 4.471 4.350 0.000 0.000 0.274 138 T C 0.271 174.912 174.700 -0.098 0.000 0.997 138 T CA -0.076 61.999 62.100 -0.040 0.000 1.082 138 T CB -0.797 68.074 68.868 0.005 0.000 1.005 138 T HN 0.512 nan 8.240 nan 0.000 0.688 139 N N 1.262 119.857 118.700 -0.175 0.000 2.387 139 N HA 0.066 4.806 4.740 0.000 0.000 0.176 139 N C -0.414 174.832 175.510 -0.440 0.000 1.022 139 N CA 0.405 53.273 53.050 -0.303 0.000 0.883 139 N CB 0.368 38.612 38.487 -0.405 0.000 1.019 139 N HN 0.390 nan 8.380 nan 0.000 0.435 140 Y N 0.439 120.507 120.300 -0.386 0.000 2.446 140 Y HA 0.482 5.032 4.550 0.000 0.000 0.338 140 Y C -0.243 175.083 175.900 -0.957 0.000 1.055 140 Y CA -1.087 56.587 58.100 -0.710 0.000 1.101 140 Y CB 1.399 39.301 38.460 -0.930 0.000 1.221 140 Y HN -0.344 nan 8.280 nan 0.000 0.460 141 V N 4.318 123.742 119.914 -0.816 0.000 2.409 141 V HA 0.350 4.470 4.120 0.000 0.000 0.291 141 V C -1.023 174.557 176.094 -0.856 0.000 1.020 141 V CA -0.967 60.834 62.300 -0.831 0.000 0.848 141 V CB 0.726 32.062 31.823 -0.813 0.000 0.990 141 V HN 0.442 nan 8.190 nan 0.000 0.430 142 F N 3.522 123.244 119.950 -0.380 0.000 2.405 142 F HA 0.551 5.078 4.527 0.000 0.000 0.355 142 F C 0.457 176.003 175.800 -0.422 0.000 1.121 142 F CA -0.621 57.079 58.000 -0.501 0.000 1.112 142 F CB 1.029 39.905 39.000 -0.207 0.000 1.126 142 F HN 0.355 nan 8.300 nan 0.000 0.481 143 C N 2.899 121.954 119.300 -0.407 0.000 2.417 143 C HA 0.464 4.924 4.460 0.000 0.000 0.324 143 C C -0.065 174.815 174.990 -0.184 0.000 1.240 143 C CA -1.325 57.546 59.018 -0.245 0.000 1.632 143 C CB 0.994 28.587 27.740 -0.245 0.000 2.241 143 C HN 0.802 nan 8.230 nan 0.000 0.499 144 N N 0.615 119.312 118.700 -0.006 0.000 2.399 144 N HA 0.620 5.360 4.740 0.000 0.000 0.295 144 N C -0.689 174.833 175.510 0.021 0.000 1.048 144 N CA -0.213 52.895 53.050 0.096 0.000 0.886 144 N CB 1.375 39.962 38.487 0.166 0.000 1.185 144 N HN 0.876 nan 8.380 nan 0.000 0.487 145 A N 1.544 124.379 122.820 0.024 0.000 2.258 145 A HA 0.166 4.486 4.320 0.000 0.000 0.316 145 A C 0.827 178.372 177.584 -0.065 0.000 1.279 145 A CA -0.534 51.483 52.037 -0.034 0.000 0.876 145 A CB 0.693 19.694 19.000 0.001 0.000 1.170 145 A HN 0.873 nan 8.150 nan 0.000 0.520 146 E N 1.962 122.021 120.200 -0.235 0.000 2.107 146 E HA -0.034 4.316 4.350 0.000 0.000 0.191 146 E C -0.656 175.787 176.600 -0.261 0.000 0.982 146 E CA 0.871 57.047 56.400 -0.373 0.000 0.809 146 E CB 0.055 29.308 29.700 -0.745 0.000 0.756 146 E HN 0.658 nan 8.360 nan 0.000 0.459 147 F N 1.359 121.314 119.950 0.009 0.000 2.385 147 F HA 0.191 4.718 4.527 0.000 0.000 0.360 147 F C 0.191 175.999 175.800 0.013 0.000 1.122 147 F CA -1.675 56.327 58.000 0.003 0.000 1.090 147 F CB 0.929 39.934 39.000 0.009 0.000 1.150 147 F HN -0.239 nan 8.300 nan 0.000 0.472 148 V N 4.172 124.201 119.914 0.191 0.000 2.740 148 V HA 0.568 4.689 4.120 0.000 0.000 0.303 148 V C -0.039 176.116 176.094 0.102 0.000 1.054 148 V CA -0.492 61.875 62.300 0.111 0.000 1.106 148 V CB 0.506 32.344 31.823 0.025 0.000 0.957 148 V HN 0.713 nan 8.190 nan 0.000 0.486 149 I N 0.964 121.598 120.570 0.107 0.000 2.994 149 I HA 0.763 4.933 4.170 0.000 0.000 0.306 149 I C -2.806 173.381 176.117 0.117 0.000 1.195 149 I CA -2.768 58.597 61.300 0.108 0.000 1.001 149 I CB 2.456 40.530 38.000 0.124 0.000 1.244 149 I HN 0.428 nan 8.210 nan 0.000 0.437 150 P HA 0.121 nan 4.420 nan 0.000 0.271 150 P C -1.477 175.903 177.300 0.134 0.000 1.233 150 P CA 0.031 63.203 63.100 0.120 0.000 0.789 150 P CB 0.574 32.323 31.700 0.082 0.000 0.951 151 Q N 1.404 121.291 119.800 0.146 0.000 2.347 151 Q HA 0.377 4.717 4.340 0.000 0.000 0.265 151 Q C -1.880 174.168 176.000 0.080 0.000 1.024 151 Q CA -1.634 54.240 55.803 0.119 0.000 0.731 151 Q CB 1.391 30.211 28.738 0.138 0.000 1.245 151 Q HN 0.437 nan 8.270 nan 0.000 0.472 152 P HA 0.142 nan 4.420 nan 0.000 0.276 152 P C -0.651 176.686 177.300 0.062 0.000 1.252 152 P CA -0.542 62.596 63.100 0.063 0.000 0.802 152 P CB 0.884 32.614 31.700 0.049 0.000 1.035 153 N N 1.201 119.945 118.700 0.073 0.000 3.188 153 N HA 0.019 4.759 4.740 0.000 0.000 0.279 153 N C 0.054 175.609 175.510 0.074 0.000 1.213 153 N CA -0.193 52.907 53.050 0.084 0.000 1.138 153 N CB -0.594 37.955 38.487 0.102 0.000 1.417 153 N HN 0.263 nan 8.380 nan 0.000 0.526 154 D N 0.247 120.674 120.400 0.044 0.000 2.398 154 D HA 0.188 4.828 4.640 0.000 0.000 0.210 154 D C 1.104 177.417 176.300 0.021 0.000 1.094 154 D CA 0.174 54.195 54.000 0.035 0.000 0.839 154 D CB -0.232 40.578 40.800 0.016 0.000 0.963 154 D HN 0.293 nan 8.370 nan 0.000 0.506 155 G N 0.363 109.154 108.800 -0.015 0.000 2.132 155 G HA2 -0.294 3.666 3.960 0.000 0.000 0.234 155 G HA3 -0.294 3.666 3.960 0.000 0.000 0.234 155 G C 0.940 175.614 174.900 -0.378 0.000 0.989 155 G CA 0.721 45.754 45.100 -0.113 0.000 0.676 155 G HN 0.617 nan 8.290 nan 0.000 0.522 156 T N -3.460 110.913 114.554 -0.302 0.000 3.060 156 T HA 0.445 4.795 4.350 0.000 0.000 0.249 156 T C 0.290 174.786 174.700 -0.340 0.000 1.079 156 T CA 1.009 62.952 62.100 -0.262 0.000 1.013 156 T CB 0.743 69.536 68.868 -0.123 0.000 0.975 156 T HN 0.567 nan 8.240 nan 0.000 0.518 157 D N -0.405 119.708 120.400 -0.478 0.000 2.484 157 D HA 0.279 4.919 4.640 0.000 0.000 0.206 157 D C -0.612 175.491 176.300 -0.330 0.000 1.322 157 D CA -0.723 53.059 54.000 -0.364 0.000 0.913 157 D CB 0.278 40.995 40.800 -0.139 0.000 1.559 157 D HN -0.018 nan 8.370 nan 0.000 0.565 158 F N 1.207 121.166 119.950 0.015 0.000 2.754 158 F HA 0.151 4.678 4.527 0.000 0.000 0.297 158 F C 1.539 177.338 175.800 -0.001 0.000 1.122 158 F CA -0.173 57.832 58.000 0.008 0.000 1.400 158 F CB -0.476 38.526 39.000 0.003 0.000 1.117 158 F HN 0.284 nan 8.300 nan 0.000 0.587 159 S N 1.329 117.106 115.700 0.129 0.000 2.573 159 S HA -0.064 4.406 4.470 0.000 0.000 0.297 159 S C 1.177 175.799 174.600 0.036 0.000 1.280 159 S CA -0.287 57.956 58.200 0.072 0.000 1.061 159 S CB 0.384 63.606 63.200 0.037 0.000 0.812 159 S HN 0.381 nan 8.310 nan 0.000 0.500 160 L N 1.658 122.887 121.223 0.010 0.000 2.291 160 L HA -0.053 4.287 4.340 0.000 0.000 0.214 160 L C 1.870 178.685 176.870 -0.092 0.000 1.120 160 L CA 1.047 55.865 54.840 -0.037 0.000 0.799 160 L CB -0.672 41.367 42.059 -0.034 0.000 0.925 160 L HN 0.663 nan 8.230 nan 0.000 0.446 161 D N 0.205 120.574 120.400 -0.052 0.000 2.149 161 D HA -0.169 4.471 4.640 0.000 0.000 0.198 161 D C 1.160 177.411 176.300 -0.082 0.000 0.990 161 D CA 1.065 55.034 54.000 -0.051 0.000 0.839 161 D CB -0.090 40.711 40.800 0.001 0.000 0.948 161 D HN 0.243 nan 8.370 nan 0.000 0.460 162 N N -0.128 118.545 118.700 -0.045 0.000 2.273 162 N HA 0.121 4.861 4.740 0.000 0.000 0.231 162 N C -0.785 174.710 175.510 -0.026 0.000 1.134 162 N CA 0.065 53.148 53.050 0.054 0.000 0.856 162 N CB 0.988 39.546 38.487 0.118 0.000 1.068 162 N HN -0.077 nan 8.380 nan 0.000 0.510 163 S N 0.525 116.050 115.700 -0.293 0.000 2.462 163 S HA 0.562 5.032 4.470 0.000 0.000 0.294 163 S C -0.785 173.497 174.600 -0.531 0.000 1.144 163 S CA -0.294 57.780 58.200 -0.210 0.000 1.088 163 S CB 0.868 64.007 63.200 -0.101 0.000 1.009 163 S HN 0.160 nan 8.310 nan 0.000 0.484 164 Y N -0.049 120.304 120.300 0.087 0.000 2.644 164 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 164 Y C 0.529 176.491 175.900 0.104 0.000 1.119 164 Y CA -0.832 57.328 58.100 0.099 0.000 1.060 164 Y CB 1.840 40.361 38.460 0.101 0.000 1.294 164 Y HN 0.545 nan 8.280 nan 0.000 0.472 165 T N 0.806 115.539 114.554 0.299 0.000 2.888 165 T HA 0.812 5.162 4.350 0.000 0.000 0.288 165 T C -1.268 173.564 174.700 0.219 0.000 1.063 165 T CA -0.676 61.550 62.100 0.209 0.000 1.010 165 T CB 0.923 69.886 68.868 0.158 0.000 1.214 165 T HN 0.542 nan 8.240 nan 0.000 0.533 166 M N 1.829 121.530 119.600 0.170 0.000 2.531 166 M HA 0.458 4.939 4.480 0.000 0.000 0.286 166 M C -1.593 174.802 176.300 0.157 0.000 1.232 166 M CA -0.792 54.608 55.300 0.167 0.000 0.877 166 M CB 2.568 35.231 32.600 0.105 0.000 1.726 166 M HN 0.614 nan 8.290 nan 0.000 0.463 167 F N 1.429 121.355 119.950 -0.040 0.000 2.411 167 F HA 0.545 5.072 4.527 0.000 0.000 0.350 167 F C -0.538 175.138 175.800 -0.207 0.000 1.114 167 F CA 0.127 58.013 58.000 -0.190 0.000 1.135 167 F CB 0.973 39.621 39.000 -0.586 0.000 1.120 167 F HN 0.428 nan 8.300 nan 0.000 0.495 168 T N 5.871 120.012 114.554 -0.689 0.000 2.807 168 T HA 0.733 5.083 4.350 0.000 0.000 0.279 168 T C -0.698 173.425 174.700 -0.963 0.000 0.993 168 T CA -0.563 61.143 62.100 -0.658 0.000 0.970 168 T CB 1.316 69.946 68.868 -0.396 0.000 0.950 168 T HN 0.762 nan 8.240 nan 0.000 0.441 169 A N 3.807 125.951 122.820 -1.126 0.000 2.303 169 A HA 0.804 5.124 4.320 0.000 0.000 0.320 169 A C -0.398 176.653 177.584 -0.888 0.000 1.192 169 A CA -0.713 50.543 52.037 -1.301 0.000 0.821 169 A CB 0.257 17.835 19.000 -2.371 0.000 1.188 169 A HN 0.859 nan 8.150 nan 0.000 0.492 170 I N 1.323 121.510 120.570 -0.638 0.000 2.493 170 I HA 0.219 4.389 4.170 0.000 0.000 0.298 170 I C -0.386 175.544 176.117 -0.312 0.000 0.998 170 I CA -0.708 60.347 61.300 -0.408 0.000 1.137 170 I CB 2.014 39.812 38.000 -0.338 0.000 1.310 170 I HN 0.733 nan 8.210 nan 0.000 0.445 171 D N 4.118 124.390 120.400 -0.213 0.000 2.346 171 D HA 0.261 4.901 4.640 0.000 0.000 0.260 171 D C 1.002 177.193 176.300 -0.181 0.000 1.252 171 D CA 0.078 53.969 54.000 -0.182 0.000 0.895 171 D CB 1.481 42.205 40.800 -0.127 0.000 1.097 171 D HN 0.630 nan 8.370 nan 0.000 0.489 172 A N 4.547 127.233 122.820 -0.224 0.000 1.917 172 A HA -0.213 4.107 4.320 0.000 0.000 0.219 172 A C 1.970 179.561 177.584 0.011 0.000 1.182 172 A CA 1.187 53.137 52.037 -0.145 0.000 0.633 172 A CB -0.369 18.537 19.000 -0.157 0.000 0.819 172 A HN 0.657 nan 8.150 nan 0.000 0.448 173 E N -0.803 119.397 120.200 -0.000 0.000 2.152 173 E HA -0.076 4.274 4.350 0.000 0.000 0.192 173 E C 1.763 178.351 176.600 -0.021 0.000 0.983 173 E CA 1.658 58.080 56.400 0.037 0.000 0.818 173 E CB -0.359 29.367 29.700 0.042 0.000 0.758 173 E HN 0.632 nan 8.360 nan 0.000 0.467 174 T N -0.008 114.521 114.554 -0.042 0.000 3.015 174 T HA 0.095 4.445 4.350 0.000 0.000 0.250 174 T C 0.805 175.477 174.700 -0.047 0.000 1.057 174 T CA -0.081 61.995 62.100 -0.040 0.000 1.066 174 T CB 0.385 69.232 68.868 -0.035 0.000 0.959 174 T HN -0.026 nan 8.240 nan 0.000 0.488 175 M N 1.556 121.122 119.600 -0.056 0.000 2.818 175 M HA -0.123 4.357 4.480 0.000 0.000 0.204 175 M C -1.507 174.764 176.300 -0.049 0.000 0.552 175 M CA 0.553 55.827 55.300 -0.042 0.000 0.687 175 M CB -1.846 30.739 32.600 -0.025 0.000 2.512 175 M HN 0.197 nan 8.290 nan 0.000 0.563 176 D N 0.054 120.415 120.400 -0.065 0.000 2.192 176 D HA 0.521 5.161 4.640 0.000 0.000 0.246 176 D C 0.167 176.404 176.300 -0.106 0.000 1.042 176 D CA -0.366 53.597 54.000 -0.061 0.000 0.847 176 D CB 1.761 42.535 40.800 -0.044 0.000 1.186 176 D HN -0.028 nan 8.370 nan 0.000 0.461 177 V N 2.165 122.010 119.914 -0.114 0.000 2.617 177 V HA 0.103 4.224 4.120 0.000 0.000 0.304 177 V C 1.382 177.363 176.094 -0.187 0.000 1.040 177 V CA 0.406 62.596 62.300 -0.183 0.000 1.149 177 V CB 0.893 32.622 31.823 -0.156 0.000 0.914 177 V HN 0.770 nan 8.190 nan 0.000 0.487 178 A N 6.107 128.747 122.820 -0.300 0.000 1.871 178 A HA 0.253 4.573 4.320 0.000 0.000 0.211 178 A C 0.664 178.163 177.584 -0.141 0.000 1.207 178 A CA 0.906 52.809 52.037 -0.223 0.000 0.620 178 A CB 0.264 19.105 19.000 -0.265 0.000 0.860 178 A HN 0.962 nan 8.150 nan 0.000 0.450 179 W N -3.062 118.118 121.300 -0.200 0.000 2.926 179 W HA 0.656 5.316 4.660 0.000 0.000 0.361 179 W C -1.694 174.680 176.519 -0.243 0.000 1.195 179 W CA -0.752 56.446 57.345 -0.245 0.000 1.177 179 W CB 0.437 29.737 29.460 -0.268 0.000 1.453 179 W HN 0.089 nan 8.180 nan 0.000 0.571 180 Q N 0.952 120.857 119.800 0.176 0.000 2.359 180 Q HA 0.569 4.909 4.340 0.000 0.000 0.274 180 Q C -1.325 174.758 176.000 0.137 0.000 1.074 180 Q CA -0.989 54.865 55.803 0.084 0.000 0.810 180 Q CB 3.565 32.302 28.738 -0.001 0.000 1.342 180 Q HN 0.270 nan 8.270 nan 0.000 0.427 181 V N 3.288 123.289 119.914 0.145 0.000 2.409 181 V HA 0.446 4.566 4.120 0.000 0.000 0.291 181 V C -0.207 175.984 176.094 0.162 0.000 1.020 181 V CA -0.650 61.718 62.300 0.114 0.000 0.848 181 V CB 1.399 33.298 31.823 0.127 0.000 0.990 181 V HN 0.667 nan 8.190 nan 0.000 0.430 182 I N 5.706 126.357 120.570 0.134 0.000 2.529 182 I HA 0.445 4.615 4.170 0.000 0.000 0.284 182 I C 0.144 176.399 176.117 0.228 0.000 1.082 182 I CA -0.094 61.297 61.300 0.152 0.000 1.406 182 I CB 1.232 39.266 38.000 0.056 0.000 1.405 182 I HN 0.549 nan 8.210 nan 0.000 0.548 183 V N 1.958 122.051 119.914 0.298 0.000 3.158 183 V HA 0.601 4.721 4.120 0.000 0.000 0.311 183 V C -0.651 175.689 176.094 0.410 0.000 1.181 183 V CA -1.007 61.528 62.300 0.392 0.000 1.054 183 V CB 2.037 34.144 31.823 0.474 0.000 1.085 183 V HN 0.493 nan 8.190 nan 0.000 0.446 184 D N 0.036 120.674 120.400 0.396 0.000 2.388 184 D HA 0.606 5.246 4.640 0.000 0.000 0.254 184 D C 0.862 177.505 176.300 0.572 0.000 1.111 184 D CA 1.207 55.426 54.000 0.365 0.000 0.993 184 D CB 1.420 42.230 40.800 0.016 0.000 1.118 184 D HN 1.342 nan 8.370 nan 0.000 0.502 185 G N 1.013 110.081 108.800 0.448 0.000 2.611 185 G HA2 -0.284 3.676 3.960 0.000 0.000 0.301 185 G HA3 -0.284 3.676 3.960 0.000 0.000 0.301 185 G C 0.068 175.049 174.900 0.136 0.000 1.233 185 G CA 0.918 46.150 45.100 0.221 0.000 0.993 185 G HN 0.901 nan 8.290 nan 0.000 0.553 186 N N -2.303 116.415 118.700 0.030 0.000 3.418 186 N HA 0.719 5.459 4.740 0.000 0.000 0.316 186 N C -1.107 174.420 175.510 0.027 0.000 1.601 186 N CA -1.208 51.835 53.050 -0.011 0.000 0.805 186 N CB 1.369 39.729 38.487 -0.212 0.000 1.873 186 N HN 0.719 nan 8.380 nan 0.000 0.615 187 L N -0.415 120.808 121.223 0.000 0.000 2.408 187 L HA 0.431 4.771 4.340 0.000 0.000 0.268 187 L C -0.315 176.590 176.870 0.059 0.000 0.986 187 L CA -0.688 54.203 54.840 0.086 0.000 0.820 187 L CB 1.901 44.080 42.059 0.199 0.000 1.303 187 L HN 0.737 nan 8.230 nan 0.000 0.411 188 D N 0.809 121.287 120.400 0.130 0.000 3.154 188 D HA 0.159 4.800 4.640 0.000 0.000 0.278 188 D C -0.044 176.425 176.300 0.282 0.000 1.460 188 D CA 0.644 54.799 54.000 0.259 0.000 1.114 188 D CB 0.664 41.658 40.800 0.324 0.000 1.151 188 D HN 0.626 nan 8.370 nan 0.000 0.376 189 N N -1.383 117.389 118.700 0.121 0.000 2.453 189 N HA 0.556 5.296 4.740 0.000 0.000 0.290 189 N C -1.146 174.379 175.510 0.026 0.000 1.250 189 N CA -0.523 52.535 53.050 0.013 0.000 0.815 189 N CB 2.614 41.053 38.487 -0.078 0.000 1.381 189 N HN -0.035 nan 8.380 nan 0.000 0.510 190 T N -0.784 113.771 114.554 0.002 0.000 2.821 190 T HA 0.447 4.797 4.350 0.000 0.000 0.306 190 T C -2.256 172.449 174.700 0.009 0.000 1.313 190 T CA -0.458 61.657 62.100 0.025 0.000 1.012 190 T CB 1.416 70.387 68.868 0.171 0.000 1.298 190 T HN 0.461 nan 8.240 nan 0.000 0.502 191 D N -0.312 120.079 120.400 -0.014 0.000 2.639 191 D HA 0.718 5.358 4.640 0.000 0.000 0.271 191 D C -1.398 174.972 176.300 0.116 0.000 1.254 191 D CA -0.135 53.912 54.000 0.079 0.000 0.810 191 D CB 2.163 43.075 40.800 0.187 0.000 1.351 191 D HN 0.859 nan 8.370 nan 0.000 0.427 192 A N 0.579 123.556 122.820 0.263 0.000 2.430 192 A HA 0.694 5.014 4.320 0.000 0.000 0.300 192 A C -0.473 177.336 177.584 0.375 0.000 1.124 192 A CA -0.497 51.733 52.037 0.320 0.000 0.766 192 A CB 1.224 20.384 19.000 0.266 0.000 1.328 192 A HN 0.579 nan 8.150 nan 0.000 0.424 193 D N -1.139 119.459 120.400 0.330 0.000 2.425 193 D HA 0.198 4.838 4.640 0.000 0.000 0.274 193 D C -0.516 175.821 176.300 0.062 0.000 1.242 193 D CA 0.172 54.259 54.000 0.144 0.000 1.060 193 D CB 0.028 40.913 40.800 0.141 0.000 1.112 193 D HN 0.374 nan 8.370 nan 0.000 0.561 194 Y N -1.811 118.496 120.300 0.013 0.000 2.751 194 Y HA 0.235 4.785 4.550 0.000 0.000 0.289 194 Y C 1.359 177.273 175.900 0.023 0.000 1.110 194 Y CA 0.127 58.238 58.100 0.017 0.000 1.251 194 Y CB 0.413 38.853 38.460 -0.032 0.000 1.178 194 Y HN 0.598 nan 8.280 nan 0.000 0.540 195 T N -6.522 108.114 114.554 0.137 0.000 3.057 195 T HA 0.400 4.750 4.350 0.000 0.000 0.254 195 T C 1.697 176.442 174.700 0.074 0.000 0.965 195 T CA 0.673 62.828 62.100 0.091 0.000 0.978 195 T CB 0.427 69.336 68.868 0.068 0.000 1.169 195 T HN 0.252 nan 8.240 nan 0.000 0.489 196 G N 1.661 110.521 108.800 0.101 0.000 2.218 196 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 196 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 196 G C 0.755 175.716 174.900 0.102 0.000 0.994 196 G CA 0.631 45.815 45.100 0.139 0.000 0.637 196 G HN 0.698 nan 8.290 nan 0.000 0.505 197 K N -0.636 119.737 120.400 -0.044 0.000 2.305 197 K HA 0.268 4.588 4.320 0.000 0.000 0.199 197 K C -0.030 176.304 176.600 -0.443 0.000 1.047 197 K CA 0.509 56.611 56.287 -0.309 0.000 0.976 197 K CB 0.025 32.184 32.500 -0.569 0.000 0.765 197 K HN 0.387 nan 8.250 nan 0.000 0.474 198 Y N -0.638 119.710 120.300 0.080 0.000 2.499 198 Y HA 0.593 5.143 4.550 0.000 0.000 0.347 198 Y C -0.380 175.590 175.900 0.117 0.000 0.987 198 Y CA -1.188 56.967 58.100 0.092 0.000 1.044 198 Y CB 2.282 40.845 38.460 0.171 0.000 1.245 198 Y HN -0.063 nan 8.280 nan 0.000 0.461 199 A N 1.021 123.950 122.820 0.183 0.000 2.539 199 A HA 0.940 5.260 4.320 0.000 0.000 0.296 199 A C -0.885 176.569 177.584 -0.217 0.000 1.073 199 A CA -0.579 51.393 52.037 -0.108 0.000 0.700 199 A CB 1.547 20.229 19.000 -0.531 0.000 1.296 199 A HN 0.783 nan 8.150 nan 0.000 0.405 200 T N -1.540 112.744 114.554 -0.450 0.000 2.894 200 T HA 0.821 5.171 4.350 0.000 0.000 0.309 200 T C -0.590 173.890 174.700 -0.367 0.000 1.208 200 T CA -0.591 61.157 62.100 -0.586 0.000 1.016 200 T CB 1.576 69.844 68.868 -1.001 0.000 1.192 200 T HN 0.908 nan 8.240 nan 0.000 0.491 201 S N 0.911 116.441 115.700 -0.283 0.000 2.564 201 S HA 0.803 5.273 4.470 0.000 0.000 0.274 201 S C -0.181 174.402 174.600 -0.027 0.000 1.124 201 S CA -0.975 57.181 58.200 -0.073 0.000 0.869 201 S CB 1.999 65.259 63.200 0.100 0.000 1.105 201 S HN 1.155 nan 8.310 nan 0.000 0.472 202 T N -1.163 113.406 114.554 0.025 0.000 2.899 202 T HA 0.654 5.005 4.350 0.000 0.000 0.284 202 T C -0.129 174.609 174.700 0.063 0.000 1.004 202 T CA -0.722 61.409 62.100 0.051 0.000 1.043 202 T CB 1.010 69.906 68.868 0.047 0.000 1.013 202 T HN 0.714 nan 8.240 nan 0.000 0.518 203 C N 3.690 122.979 119.300 -0.019 0.000 2.547 203 C HA 0.725 5.185 4.460 0.000 0.000 0.313 203 C C 0.196 175.042 174.990 -0.239 0.000 1.191 203 C CA -0.796 58.098 59.018 -0.207 0.000 1.474 203 C CB -0.317 27.140 27.740 -0.472 0.000 2.081 203 C HN 1.050 nan 8.230 nan 0.000 0.476 204 Y N 2.833 123.021 120.300 -0.187 0.000 2.432 204 Y HA 0.498 5.048 4.550 0.000 0.000 0.252 204 Y C 0.630 176.419 175.900 -0.185 0.000 1.097 204 Y CA -0.043 57.956 58.100 -0.168 0.000 1.250 204 Y CB -0.338 38.078 38.460 -0.073 0.000 1.245 204 Y HN 0.528 nan 8.280 nan 0.000 0.522 205 N N 1.345 119.800 118.700 -0.408 0.000 2.735 205 N HA 0.085 4.825 4.740 0.000 0.000 0.312 205 N C 0.710 176.039 175.510 -0.302 0.000 1.843 205 N CA 0.601 53.499 53.050 -0.254 0.000 0.945 205 N CB 0.351 38.666 38.487 -0.287 0.000 1.299 205 N HN 0.399 nan 8.380 nan 0.000 0.489 206 S N -0.441 114.990 115.700 -0.449 0.000 2.474 206 S HA -0.071 4.399 4.470 0.000 0.000 0.235 206 S C 1.054 175.544 174.600 -0.183 0.000 0.997 206 S CA 0.775 58.648 58.200 -0.546 0.000 0.949 206 S CB -0.002 62.592 63.200 -1.010 0.000 0.766 206 S HN 0.288 nan 8.310 nan 0.000 0.517 207 E N 1.106 121.223 120.200 -0.138 0.000 2.435 207 E HA 0.221 4.571 4.350 0.000 0.000 0.195 207 E C 0.326 176.896 176.600 -0.050 0.000 1.029 207 E CA -0.137 56.225 56.400 -0.063 0.000 0.865 207 E CB -0.327 29.344 29.700 -0.049 0.000 0.833 207 E HN 0.423 nan 8.360 nan 0.000 0.510 208 R N -0.128 120.332 120.500 -0.067 0.000 3.251 208 R HA -0.198 4.143 4.340 0.000 0.000 0.249 208 R C -0.668 175.605 176.300 -0.044 0.000 0.949 208 R CA 0.435 56.498 56.100 -0.062 0.000 0.645 208 R CB -2.054 28.196 30.300 -0.084 0.000 1.065 208 R HN 0.239 nan 8.270 nan 0.000 0.452 209 A N -0.420 122.384 122.820 -0.026 0.000 2.350 209 A HA 0.639 4.959 4.320 0.000 0.000 0.318 209 A C 0.607 178.185 177.584 -0.009 0.000 1.132 209 A CA -0.219 51.807 52.037 -0.018 0.000 0.811 209 A CB 1.965 20.957 19.000 -0.014 0.000 1.313 209 A HN 0.112 nan 8.150 nan 0.000 0.454 210 V N 0.113 120.014 119.914 -0.020 0.000 2.922 210 V HA 0.098 4.218 4.120 0.000 0.000 0.242 210 V C 0.405 176.481 176.094 -0.030 0.000 1.094 210 V CA 1.326 63.606 62.300 -0.033 0.000 1.106 210 V CB -0.371 31.419 31.823 -0.055 0.000 0.799 210 V HN 0.950 nan 8.190 nan 0.000 0.474 211 D N 0.334 120.719 120.400 -0.026 0.000 2.372 211 D HA -0.016 4.625 4.640 0.000 0.000 0.243 211 D C 1.398 177.687 176.300 -0.018 0.000 1.121 211 D CA -0.159 53.826 54.000 -0.025 0.000 0.898 211 D CB 1.707 42.494 40.800 -0.022 0.000 1.202 211 D HN 0.286 nan 8.370 nan 0.000 0.428 212 L N 1.661 122.870 121.223 -0.023 0.000 1.997 212 L HA -0.317 4.023 4.340 0.000 0.000 0.216 212 L C 2.585 179.443 176.870 -0.019 0.000 1.074 212 L CA 2.255 57.081 54.840 -0.024 0.000 0.763 212 L CB -0.544 41.497 42.059 -0.030 0.000 0.890 212 L HN 0.683 nan 8.230 nan 0.000 0.434 213 A N -0.318 122.491 122.820 -0.018 0.000 1.908 213 A HA -0.203 4.117 4.320 0.000 0.000 0.218 213 A C 2.285 179.861 177.584 -0.014 0.000 1.181 213 A CA 1.854 53.881 52.037 -0.016 0.000 0.627 213 A CB -1.383 17.608 19.000 -0.014 0.000 0.818 213 A HN 0.558 nan 8.150 nan 0.000 0.445 214 G N -0.623 108.170 108.800 -0.012 0.000 2.442 214 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 214 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 214 G C 1.678 176.572 174.900 -0.009 0.000 1.141 214 G CA 1.990 47.083 45.100 -0.011 0.000 0.763 214 G HN 0.797 nan 8.290 nan 0.000 0.554 215 T N -2.071 112.485 114.554 0.003 0.000 3.113 215 T HA 0.178 4.528 4.350 0.000 0.000 0.263 215 T C 1.977 176.683 174.700 0.010 0.000 1.143 215 T CA 0.825 62.942 62.100 0.027 0.000 1.090 215 T CB -0.130 68.787 68.868 0.082 0.000 0.922 215 T HN 0.265 nan 8.240 nan 0.000 0.521 216 M N -0.677 118.917 119.600 -0.010 0.000 2.306 216 M HA 0.399 4.879 4.480 0.000 0.000 0.292 216 M C 2.184 178.471 176.300 -0.021 0.000 1.018 216 M CA -0.398 54.890 55.300 -0.020 0.000 1.007 216 M CB 0.355 32.940 32.600 -0.025 0.000 1.510 216 M HN 0.094 nan 8.290 nan 0.000 0.537 217 R N 1.548 122.036 120.500 -0.020 0.000 2.103 217 R HA -0.096 4.244 4.340 0.000 0.000 0.234 217 R C 0.235 176.524 176.300 -0.018 0.000 1.132 217 R CA 1.419 57.509 56.100 -0.018 0.000 0.925 217 R CB -0.043 30.247 30.300 -0.016 0.000 0.842 217 R HN 0.317 nan 8.270 nan 0.000 0.430 218 N N 1.537 120.221 118.700 -0.027 0.000 2.492 218 N HA -0.057 4.683 4.740 0.000 0.000 0.262 218 N C 0.157 175.654 175.510 -0.021 0.000 1.202 218 N CA 0.215 53.251 53.050 -0.023 0.000 0.926 218 N CB 0.795 39.260 38.487 -0.036 0.000 1.078 218 N HN 0.199 nan 8.380 nan 0.000 0.454 219 D N 1.389 121.784 120.400 -0.008 0.000 2.144 219 D HA -0.063 4.577 4.640 0.000 0.000 0.199 219 D C 0.233 176.530 176.300 -0.006 0.000 0.984 219 D CA 1.435 55.432 54.000 -0.005 0.000 0.834 219 D CB 0.464 41.267 40.800 0.005 0.000 0.955 219 D HN 0.412 nan 8.370 nan 0.000 0.465 220 R N 0.253 120.752 120.500 -0.001 0.000 2.750 220 R HA 0.306 4.646 4.340 0.000 0.000 0.281 220 R C -0.139 176.143 176.300 -0.031 0.000 0.972 220 R CA -0.664 55.439 56.100 0.004 0.000 0.912 220 R CB 2.321 32.647 30.300 0.044 0.000 1.187 220 R HN -0.112 nan 8.270 nan 0.000 0.464 221 D N 0.363 120.718 120.400 -0.075 0.000 2.995 221 D HA 0.409 5.049 4.640 0.000 0.000 0.208 221 D C -0.464 175.807 176.300 -0.048 0.000 1.222 221 D CA 0.272 54.101 54.000 -0.284 0.000 1.201 221 D CB 0.590 41.166 40.800 -0.374 0.000 1.099 221 D HN 0.434 nan 8.370 nan 0.000 0.449 222 W N -1.006 120.315 121.300 0.034 0.000 2.929 222 W HA 0.535 5.195 4.660 0.000 0.000 0.363 222 W C -2.266 174.257 176.519 0.007 0.000 1.168 222 W CA -0.913 56.452 57.345 0.033 0.000 1.163 222 W CB 0.058 29.570 29.460 0.086 0.000 1.455 222 W HN -0.030 nan 8.180 nan 0.000 0.568 223 V N 2.420 122.553 119.914 0.366 0.000 2.448 223 V HA 0.580 4.700 4.120 0.000 0.000 0.295 223 V C -0.425 175.671 176.094 0.003 0.000 1.025 223 V CA -1.104 61.278 62.300 0.137 0.000 0.859 223 V CB 1.311 33.135 31.823 0.000 0.000 0.988 223 V HN 0.511 nan 8.190 nan 0.000 0.431 224 V N 5.850 125.672 119.914 -0.155 0.000 2.432 224 V HA 0.407 4.528 4.120 0.000 0.000 0.275 224 V C 0.037 175.594 176.094 -0.895 0.000 1.043 224 V CA -0.522 61.373 62.300 -0.676 0.000 0.925 224 V CB 1.448 32.801 31.823 -0.784 0.000 0.985 224 V HN 0.579 nan 8.190 nan 0.000 0.466 225 V N 5.514 124.946 119.914 -0.804 0.000 2.427 225 V HA 0.499 4.619 4.120 0.000 0.000 0.286 225 V C -0.477 175.315 176.094 -0.504 0.000 1.034 225 V CA -0.412 61.567 62.300 -0.534 0.000 0.893 225 V CB 1.271 33.012 31.823 -0.137 0.000 0.982 225 V HN 0.639 nan 8.190 nan 0.000 0.452 226 F N 2.783 122.671 119.950 -0.103 0.000 2.436 226 F HA 0.425 4.952 4.527 0.000 0.000 0.340 226 F C 0.705 176.504 175.800 -0.002 0.000 1.113 226 F CA -0.836 57.114 58.000 -0.083 0.000 1.022 226 F CB 1.140 39.958 39.000 -0.303 0.000 1.128 226 F HN 0.396 nan 8.300 nan 0.000 0.466 227 N N 3.050 121.794 118.700 0.073 0.000 2.767 227 N HA 0.114 4.854 4.740 0.000 0.000 0.238 227 N C 0.872 176.327 175.510 -0.093 0.000 1.083 227 N CA 0.070 52.982 53.050 -0.230 0.000 0.964 227 N CB 0.879 39.032 38.487 -0.557 0.000 1.252 227 N HN 0.461 nan 8.380 nan 0.000 0.512 228 V N 2.400 122.293 119.914 -0.035 0.000 2.453 228 V HA -0.243 3.877 4.120 0.000 0.000 0.252 228 V C 2.250 178.322 176.094 -0.038 0.000 1.068 228 V CA 1.742 64.064 62.300 0.037 0.000 1.070 228 V CB -0.489 31.471 31.823 0.228 0.000 0.664 228 V HN 0.637 nan 8.190 nan 0.000 0.461 229 E N 0.227 120.369 120.200 -0.096 0.000 2.017 229 E HA -0.227 4.123 4.350 0.000 0.000 0.193 229 E C 2.524 179.084 176.600 -0.067 0.000 0.997 229 E CA 1.410 57.762 56.400 -0.081 0.000 0.804 229 E CB -0.079 29.529 29.700 -0.154 0.000 0.757 229 E HN 0.521 nan 8.360 nan 0.000 0.448 230 R N 0.031 120.490 120.500 -0.068 0.000 2.120 230 R HA -0.089 4.251 4.340 0.000 0.000 0.234 230 R C 2.443 178.834 176.300 0.152 0.000 1.123 230 R CA 1.168 57.286 56.100 0.031 0.000 0.975 230 R CB -0.235 30.076 30.300 0.019 0.000 0.866 230 R HN 0.317 nan 8.270 nan 0.000 0.446 231 I N 0.493 121.051 120.570 -0.020 0.000 2.163 231 I HA -0.230 3.940 4.170 0.000 0.000 0.240 231 I C 2.611 178.376 176.117 -0.586 0.000 1.081 231 I CA 1.259 62.276 61.300 -0.471 0.000 1.353 231 I CB -0.489 36.926 38.000 -0.974 0.000 1.054 231 I HN 0.158 nan 8.210 nan 0.000 0.407 232 A N 0.754 123.285 122.820 -0.481 0.000 1.978 232 A HA -0.162 4.158 4.320 0.000 0.000 0.220 232 A C 2.487 180.014 177.584 -0.094 0.000 1.170 232 A CA 1.905 53.792 52.037 -0.250 0.000 0.636 232 A CB -0.744 18.300 19.000 0.074 0.000 0.810 232 A HN 0.467 nan 8.150 nan 0.000 0.448 233 A N -0.390 122.402 122.820 -0.046 0.000 1.929 233 A HA 0.266 4.587 4.320 0.000 0.000 0.216 233 A C 2.439 180.048 177.584 0.041 0.000 1.176 233 A CA 1.730 53.773 52.037 0.011 0.000 0.628 233 A CB -0.796 18.213 19.000 0.016 0.000 0.816 233 A HN 0.970 nan 8.150 nan 0.000 0.444 234 A N -0.489 122.371 122.820 0.067 0.000 1.929 234 A HA 0.085 4.405 4.320 0.000 0.000 0.216 234 A C 2.176 179.838 177.584 0.129 0.000 1.176 234 A CA 1.568 53.689 52.037 0.141 0.000 0.628 234 A CB -0.753 18.440 19.000 0.323 0.000 0.816 234 A HN 0.342 nan 8.150 nan 0.000 0.444 235 V N 0.509 120.432 119.914 0.016 0.000 2.307 235 V HA -0.267 3.853 4.120 0.000 0.000 0.245 235 V C 2.518 178.725 176.094 0.187 0.000 1.045 235 V CA 2.321 64.664 62.300 0.072 0.000 1.024 235 V CB -0.711 31.004 31.823 -0.180 0.000 0.651 235 V HN 0.702 nan 8.190 nan 0.000 0.449 236 K N 0.778 121.238 120.400 0.100 0.000 2.103 236 K HA -0.159 4.161 4.320 0.000 0.000 0.207 236 K C 1.892 178.565 176.600 0.121 0.000 1.048 236 K CA 1.655 58.007 56.287 0.107 0.000 0.930 236 K CB -0.289 32.253 32.500 0.069 0.000 0.716 236 K HN 0.449 nan 8.250 nan 0.000 0.444 237 A N 0.133 123.020 122.820 0.111 0.000 2.235 237 A HA 0.173 4.493 4.320 0.000 0.000 0.208 237 A C 1.314 178.944 177.584 0.076 0.000 1.172 237 A CA 0.851 52.936 52.037 0.081 0.000 0.786 237 A CB -0.510 18.527 19.000 0.062 0.000 0.804 237 A HN 0.597 nan 8.150 nan 0.000 0.479 238 G N -0.328 108.566 108.800 0.157 0.000 2.155 238 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 238 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 238 G C -0.029 174.720 174.900 -0.252 0.000 0.983 238 G CA 0.201 45.296 45.100 -0.008 0.000 0.676 238 G HN 0.498 nan 8.290 nan 0.000 0.528 239 N N 0.666 119.371 118.700 0.008 0.000 3.188 239 N HA 0.514 5.254 4.740 0.000 0.000 0.279 239 N C -0.121 175.457 175.510 0.113 0.000 1.213 239 N CA 0.671 53.720 53.050 -0.002 0.000 1.138 239 N CB -0.316 38.218 38.487 0.078 0.000 1.417 239 N HN 0.645 nan 8.380 nan 0.000 0.526 240 F N -1.563 118.399 119.950 0.020 0.000 2.789 240 F HA 0.638 5.165 4.527 0.000 0.000 0.319 240 F C -0.562 175.246 175.800 0.013 0.000 1.168 240 F CA -1.203 56.801 58.000 0.006 0.000 0.934 240 F CB 1.374 40.364 39.000 -0.016 0.000 1.375 240 F HN -0.298 nan 8.300 nan 0.000 0.480 241 K N -0.494 120.114 120.400 0.346 0.000 2.372 241 K HA 0.780 5.100 4.320 0.000 0.000 0.251 241 K C -1.340 175.428 176.600 0.280 0.000 1.055 241 K CA -0.853 55.559 56.287 0.209 0.000 0.879 241 K CB 2.495 35.056 32.500 0.101 0.000 1.384 241 K HN 0.929 nan 8.250 nan 0.000 0.465 242 T N -1.641 113.015 114.554 0.169 0.000 2.907 242 T HA 0.667 5.017 4.350 0.000 0.000 0.292 242 T C -0.394 174.359 174.700 0.087 0.000 1.043 242 T CA -0.816 61.367 62.100 0.139 0.000 1.003 242 T CB 0.882 69.831 68.868 0.136 0.000 1.084 242 T HN 0.360 nan 8.240 nan 0.000 0.483 243 I N 1.870 122.484 120.570 0.072 0.000 2.436 243 I HA 0.569 4.739 4.170 0.000 0.000 0.289 243 I C 1.247 177.396 176.117 0.053 0.000 1.010 243 I CA -0.393 60.943 61.300 0.059 0.000 1.098 243 I CB 1.209 39.244 38.000 0.060 0.000 1.266 243 I HN 1.186 nan 8.210 nan 0.000 0.434 244 G N 5.626 114.454 108.800 0.047 0.000 2.611 244 G HA2 -0.297 3.663 3.960 0.000 0.000 0.301 244 G HA3 -0.297 3.663 3.960 0.000 0.000 0.301 244 G C 0.376 175.300 174.900 0.039 0.000 1.233 244 G CA 0.526 45.651 45.100 0.042 0.000 0.993 244 G HN 0.644 nan 8.290 nan 0.000 0.553 245 D N 0.837 121.258 120.400 0.036 0.000 2.340 245 D HA 0.258 4.898 4.640 0.000 0.000 0.220 245 D C 1.262 177.581 176.300 0.032 0.000 1.039 245 D CA 1.047 55.065 54.000 0.031 0.000 0.866 245 D CB 0.311 41.127 40.800 0.025 0.000 0.913 245 D HN 0.416 nan 8.370 nan 0.000 0.523 246 S N 0.489 116.211 115.700 0.037 0.000 2.562 246 S HA 0.149 4.619 4.470 0.000 0.000 0.275 246 S C 1.119 175.746 174.600 0.044 0.000 1.281 246 S CA -0.545 57.676 58.200 0.034 0.000 1.045 246 S CB 1.075 64.293 63.200 0.029 0.000 0.962 246 S HN -0.200 nan 8.310 nan 0.000 0.503 247 K N 2.474 122.898 120.400 0.039 0.000 2.379 247 K HA 0.178 4.498 4.320 0.000 0.000 0.194 247 K C 0.193 176.815 176.600 0.037 0.000 1.031 247 K CA 0.153 56.475 56.287 0.058 0.000 1.037 247 K CB -0.437 32.094 32.500 0.051 0.000 0.824 247 K HN 0.504 nan 8.250 nan 0.000 0.516 248 V N 4.697 124.610 119.914 -0.001 0.000 2.681 248 V HA -0.068 4.052 4.120 0.000 0.000 0.306 248 V C -2.197 173.838 176.094 -0.099 0.000 1.077 248 V CA -0.666 61.600 62.300 -0.056 0.000 1.224 248 V CB -0.388 31.406 31.823 -0.048 0.000 0.879 248 V HN 0.068 nan 8.190 nan 0.000 0.494 249 P HA 0.242 nan 4.420 nan 0.000 0.268 249 P C -0.879 176.310 177.300 -0.184 0.000 1.205 249 P CA 0.061 62.776 63.100 -0.640 0.000 0.771 249 P CB 0.614 31.574 31.700 -1.233 0.000 0.858 250 V N 4.075 123.993 119.914 0.006 0.000 2.569 250 V HA 0.334 4.454 4.120 0.000 0.000 0.301 250 V C 0.221 176.350 176.094 0.058 0.000 1.044 250 V CA -0.738 61.588 62.300 0.044 0.000 0.874 250 V CB 1.965 33.830 31.823 0.070 0.000 1.002 250 V HN 0.389 nan 8.190 nan 0.000 0.424 251 V N 0.335 120.210 119.914 -0.064 0.000 2.850 251 V HA 0.703 4.823 4.120 0.000 0.000 0.315 251 V C -0.425 175.644 176.094 -0.042 0.000 1.064 251 V CA -0.617 61.597 62.300 -0.142 0.000 0.979 251 V CB 2.125 33.529 31.823 -0.697 0.000 1.039 251 V HN 0.778 nan 8.190 nan 0.000 0.452 252 D N 1.979 122.432 120.400 0.088 0.000 2.373 252 D HA 0.461 5.101 4.640 0.000 0.000 0.227 252 D C 0.669 177.124 176.300 0.258 0.000 1.091 252 D CA 0.127 54.208 54.000 0.135 0.000 0.840 252 D CB 1.609 42.475 40.800 0.109 0.000 1.060 252 D HN 0.925 nan 8.370 nan 0.000 0.502 253 G N 3.589 112.531 108.800 0.237 0.000 3.337 253 G HA2 0.047 4.007 3.960 0.000 0.000 0.246 253 G HA3 0.047 4.007 3.960 0.000 0.000 0.246 253 G C 0.763 175.829 174.900 0.277 0.000 1.131 253 G CA -0.306 44.979 45.100 0.308 0.000 0.773 253 G HN 0.314 nan 8.290 nan 0.000 0.544 254 R N -0.056 120.564 120.500 0.200 0.000 2.679 254 R HA 0.465 4.805 4.340 0.000 0.000 0.269 254 R C 1.445 177.803 176.300 0.096 0.000 1.076 254 R CA 0.643 56.830 56.100 0.146 0.000 1.160 254 R CB 0.521 30.846 30.300 0.040 0.000 1.054 254 R HN 0.263 nan 8.270 nan 0.000 0.507 255 G N 1.572 110.366 108.800 -0.010 0.000 2.614 255 G HA2 -0.371 3.589 3.960 0.000 0.000 0.303 255 G HA3 -0.371 3.589 3.960 0.000 0.000 0.303 255 G C -0.606 174.305 174.900 0.019 0.000 1.270 255 G CA 0.029 45.101 45.100 -0.047 0.000 0.988 255 G HN 0.679 nan 8.290 nan 0.000 0.551 256 E N 0.979 121.176 120.200 -0.004 0.000 2.003 256 E HA 0.479 4.829 4.350 0.000 0.000 0.279 256 E C -0.040 176.559 176.600 -0.001 0.000 1.132 256 E CA 0.388 56.781 56.400 -0.011 0.000 0.888 256 E CB 0.877 30.559 29.700 -0.030 0.000 1.056 256 E HN 0.508 nan 8.360 nan 0.000 0.399 257 S N 2.096 117.802 115.700 0.011 0.000 2.570 257 S HA 0.116 4.586 4.470 0.000 0.000 0.286 257 S C 0.765 175.333 174.600 -0.054 0.000 1.099 257 S CA -0.754 57.445 58.200 -0.002 0.000 0.913 257 S CB 1.183 64.459 63.200 0.125 0.000 1.085 257 S HN 0.612 nan 8.310 nan 0.000 0.480 258 E N 1.888 121.960 120.200 -0.214 0.000 2.358 258 E HA -0.034 4.316 4.350 0.000 0.000 0.195 258 E C 0.459 177.012 176.600 -0.077 0.000 1.010 258 E CA 0.925 57.209 56.400 -0.195 0.000 0.856 258 E CB -0.320 29.156 29.700 -0.374 0.000 0.795 258 E HN 0.645 nan 8.360 nan 0.000 0.504 259 F N 2.310 122.340 119.950 0.134 0.000 2.416 259 F HA 0.106 4.633 4.527 0.000 0.000 0.296 259 F C 1.313 177.257 175.800 0.241 0.000 1.099 259 F CA 0.776 58.855 58.000 0.132 0.000 1.427 259 F CB -0.036 39.009 39.000 0.076 0.000 1.079 259 F HN -0.021 nan 8.300 nan 0.000 0.536 260 T N -1.969 112.778 114.554 0.321 0.000 2.901 260 T HA 0.793 5.143 4.350 0.000 0.000 0.293 260 T C -0.934 173.591 174.700 -0.292 0.000 1.084 260 T CA -0.956 61.145 62.100 0.001 0.000 1.008 260 T CB 2.840 71.508 68.868 -0.332 0.000 1.170 260 T HN -0.146 nan 8.240 nan 0.000 0.509 261 R N 0.246 120.383 120.500 -0.605 0.000 2.533 261 R HA 0.523 4.864 4.340 0.000 0.000 0.288 261 R C -2.024 173.849 176.300 -0.712 0.000 1.039 261 R CA -0.744 54.949 56.100 -0.680 0.000 0.909 261 R CB 1.099 30.845 30.300 -0.923 0.000 1.195 261 R HN 0.765 nan 8.270 nan 0.000 0.438 262 Y N 4.175 124.212 120.300 -0.438 0.000 2.434 262 Y HA 0.451 5.001 4.550 0.000 0.000 0.341 262 Y C 0.282 176.033 175.900 -0.249 0.000 0.965 262 Y CA -0.551 57.256 58.100 -0.489 0.000 1.205 262 Y CB 0.859 38.815 38.460 -0.840 0.000 1.121 262 Y HN 0.369 nan 8.280 nan 0.000 0.507 263 I N 6.596 127.155 120.570 -0.019 0.000 2.297 263 I HA 0.266 4.436 4.170 0.000 0.000 0.291 263 I C -2.351 173.859 176.117 0.155 0.000 1.033 263 I CA -2.257 59.064 61.300 0.035 0.000 1.253 263 I CB 0.979 38.972 38.000 -0.012 0.000 1.396 263 I HN 0.309 nan 8.210 nan 0.000 0.476 264 P HA 0.010 nan 4.420 nan 0.000 0.261 264 P C -0.858 176.510 177.300 0.114 0.000 1.183 264 P CA 0.275 63.479 63.100 0.173 0.000 0.761 264 P CB 0.497 32.269 31.700 0.121 0.000 0.785 265 V N 6.771 126.748 119.914 0.106 0.000 2.638 265 V HA 0.349 4.469 4.120 0.000 0.000 0.306 265 V C -2.175 173.934 176.094 0.026 0.000 1.052 265 V CA -2.284 60.049 62.300 0.055 0.000 0.885 265 V CB 2.294 34.150 31.823 0.054 0.000 0.999 265 V HN 0.474 nan 8.190 nan 0.000 0.424 266 P HA -0.019 nan 4.420 nan 0.000 0.261 266 P C -0.224 177.069 177.300 -0.012 0.000 1.183 266 P CA 0.114 63.214 63.100 -0.000 0.000 0.761 266 P CB 0.260 31.959 31.700 -0.002 0.000 0.785 267 K N 3.255 123.644 120.400 -0.018 0.000 4.470 267 K HA -0.254 4.066 4.320 0.000 0.000 0.427 267 K C 0.124 176.707 176.600 -0.028 0.000 0.889 267 K CA 0.752 57.023 56.287 -0.027 0.000 0.920 267 K CB -1.173 31.311 32.500 -0.027 0.000 1.953 267 K HN 0.562 nan 8.250 nan 0.000 0.290 268 N N -0.715 117.972 118.700 -0.021 0.000 2.705 268 N HA -0.144 4.596 4.740 0.000 0.000 0.255 268 N C -2.579 172.950 175.510 0.032 0.000 1.008 268 N CA 1.039 54.101 53.050 0.020 0.000 0.742 268 N CB -0.764 37.708 38.487 -0.026 0.000 0.906 268 N HN 0.412 nan 8.380 nan 0.000 0.541 269 P HA -0.070 nan 4.420 nan 0.000 0.266 269 P C 0.434 177.807 177.300 0.121 0.000 1.193 269 P CA 0.586 63.715 63.100 0.047 0.000 0.770 269 P CB 0.971 32.688 31.700 0.029 0.000 0.836 270 H N 2.350 121.390 119.070 -0.049 0.000 3.309 270 H HA 0.331 4.887 4.556 0.000 0.000 0.195 270 H C 1.045 176.332 175.328 -0.069 0.000 1.202 270 H CA 0.961 56.971 56.048 -0.064 0.000 1.470 270 H CB -0.355 29.294 29.762 -0.188 0.000 1.411 270 H HN 0.498 nan 8.280 nan 0.000 0.477 271 G N 0.730 109.334 108.800 -0.325 0.000 2.614 271 G HA2 0.351 4.312 3.960 0.000 0.000 0.239 271 G HA3 0.351 4.312 3.960 0.000 0.000 0.239 271 G C -0.992 173.887 174.900 -0.035 0.000 1.240 271 G CA -0.022 44.903 45.100 -0.292 0.000 0.842 271 G HN 0.491 nan 8.290 nan 0.000 0.584 272 L N 1.142 122.402 121.223 0.062 0.000 2.611 272 L HA 0.392 4.732 4.340 0.000 0.000 0.263 272 L C -1.334 175.658 176.870 0.202 0.000 0.969 272 L CA -0.815 54.086 54.840 0.101 0.000 0.894 272 L CB 1.333 43.399 42.059 0.012 0.000 1.229 272 L HN 0.603 nan 8.230 nan 0.000 0.416 273 N N 1.581 120.472 118.700 0.319 0.000 2.269 273 N HA 0.606 5.346 4.740 0.000 0.000 0.304 273 N C -1.205 174.651 175.510 0.578 0.000 1.072 273 N CA -0.645 52.676 53.050 0.451 0.000 0.802 273 N CB 2.278 41.049 38.487 0.475 0.000 1.348 273 N HN 0.272 nan 8.380 nan 0.000 0.484 274 T N 0.561 115.419 114.554 0.507 0.000 2.799 274 T HA 0.376 4.726 4.350 0.000 0.000 0.286 274 T C 0.219 174.889 174.700 -0.050 0.000 0.973 274 T CA -0.738 61.558 62.100 0.326 0.000 1.035 274 T CB 0.360 69.427 68.868 0.332 0.000 0.932 274 T HN 0.590 nan 8.240 nan 0.000 0.469 275 S N 3.694 119.103 115.700 -0.485 0.000 2.576 275 S HA 0.202 4.673 4.470 0.000 0.000 0.276 275 S C -1.918 172.334 174.600 -0.581 0.000 1.339 275 S CA -1.212 56.224 58.200 -1.273 0.000 1.039 275 S CB 0.720 63.422 63.200 -0.830 0.000 0.902 275 S HN 0.335 nan 8.310 nan 0.000 0.516 276 P HA -0.100 nan 4.420 nan 0.000 0.221 276 P C 0.540 177.526 177.300 -0.523 0.000 1.145 276 P CA 1.246 64.160 63.100 -0.311 0.000 0.795 276 P CB -0.192 31.415 31.700 -0.155 0.000 0.775 277 D N -2.009 118.115 120.400 -0.459 0.000 2.349 277 D HA 0.080 4.720 4.640 0.000 0.000 0.224 277 D C 1.424 177.395 176.300 -0.548 0.000 1.029 277 D CA 0.636 54.371 54.000 -0.441 0.000 0.879 277 D CB -1.191 39.422 40.800 -0.311 0.000 0.906 277 D HN 0.154 nan 8.370 nan 0.000 0.528 278 G N 1.202 109.623 108.800 -0.633 0.000 2.153 278 G HA2 -0.395 3.565 3.960 0.000 0.000 0.252 278 G HA3 -0.395 3.565 3.960 0.000 0.000 0.252 278 G C 0.827 175.508 174.900 -0.365 0.000 0.994 278 G CA 0.762 45.593 45.100 -0.448 0.000 0.698 278 G HN 0.622 nan 8.290 nan 0.000 0.521 279 K N -1.437 118.647 120.400 -0.526 0.000 2.358 279 K HA 0.437 4.758 4.320 0.000 0.000 0.200 279 K C -0.173 175.968 176.600 -0.765 0.000 1.030 279 K CA -0.194 55.687 56.287 -0.677 0.000 1.097 279 K CB 0.754 32.749 32.500 -0.841 0.000 0.862 279 K HN 0.302 nan 8.250 nan 0.000 0.534 280 Y N 0.207 120.368 120.300 -0.232 0.000 2.477 280 Y HA 0.452 5.002 4.550 0.000 0.000 0.347 280 Y C -0.930 174.916 175.900 -0.090 0.000 0.981 280 Y CA -1.872 56.142 58.100 -0.142 0.000 1.033 280 Y CB 1.271 39.710 38.460 -0.035 0.000 1.245 280 Y HN -0.170 nan 8.280 nan 0.000 0.455 281 F N 3.673 123.762 119.950 0.232 0.000 2.375 281 F HA 0.518 5.045 4.527 0.000 0.000 0.361 281 F C -0.251 175.663 175.800 0.190 0.000 1.117 281 F CA -1.526 56.579 58.000 0.174 0.000 1.037 281 F CB 0.882 39.937 39.000 0.092 0.000 1.192 281 F HN 0.279 nan 8.300 nan 0.000 0.452 282 I N 4.012 124.851 120.570 0.448 0.000 2.328 282 I HA 0.461 4.631 4.170 0.000 0.000 0.287 282 I C 0.047 176.302 176.117 0.231 0.000 1.012 282 I CA -0.671 60.828 61.300 0.331 0.000 1.195 282 I CB 1.079 39.327 38.000 0.413 0.000 1.350 282 I HN 0.591 nan 8.210 nan 0.000 0.464 283 A N 6.933 129.840 122.820 0.145 0.000 2.301 283 A HA 0.445 4.766 4.320 0.000 0.000 0.298 283 A C -0.217 177.399 177.584 0.054 0.000 1.185 283 A CA -0.649 51.437 52.037 0.081 0.000 0.830 283 A CB 0.306 19.337 19.000 0.053 0.000 1.112 283 A HN 0.744 nan 8.150 nan 0.000 0.508 284 N N 1.974 120.693 118.700 0.032 0.000 2.434 284 N HA 0.200 4.941 4.740 0.000 0.000 0.272 284 N C 1.172 176.680 175.510 -0.004 0.000 1.040 284 N CA 0.355 53.409 53.050 0.006 0.000 0.956 284 N CB 1.764 40.237 38.487 -0.023 0.000 1.108 284 N HN 0.796 nan 8.380 nan 0.000 0.481 285 G N 1.640 110.426 108.800 -0.023 0.000 2.443 285 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 285 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 285 G C 1.137 176.018 174.900 -0.032 0.000 1.131 285 G CA 0.776 45.860 45.100 -0.027 0.000 0.775 285 G HN 0.830 nan 8.290 nan 0.000 0.547 286 K N -1.370 119.005 120.400 -0.042 0.000 10.881 286 K HA -0.344 3.976 4.320 0.000 0.000 0.508 286 K C 1.914 178.478 176.600 -0.060 0.000 0.426 286 K CA 2.211 58.456 56.287 -0.070 0.000 1.827 286 K CB -1.486 30.943 32.500 -0.119 0.000 0.800 286 K HN 0.235 nan 8.250 nan 0.000 1.232 287 L N 0.745 121.930 121.223 -0.063 0.000 2.376 287 L HA 0.024 4.364 4.340 0.000 0.000 0.219 287 L C 1.166 178.017 176.870 -0.031 0.000 1.133 287 L CA 0.682 55.492 54.840 -0.049 0.000 0.816 287 L CB 0.062 42.089 42.059 -0.053 0.000 0.933 287 L HN 0.283 nan 8.230 nan 0.000 0.449 288 S N 0.279 115.961 115.700 -0.031 0.000 2.489 288 S HA 0.327 4.797 4.470 0.000 0.000 0.291 288 S C -1.913 172.668 174.600 -0.032 0.000 1.151 288 S CA -1.575 56.609 58.200 -0.027 0.000 1.082 288 S CB 1.293 64.478 63.200 -0.025 0.000 1.019 288 S HN -0.071 nan 8.310 nan 0.000 0.492 289 P HA 0.118 nan 4.420 nan 0.000 0.259 289 P C 0.168 177.426 177.300 -0.070 0.000 1.480 289 P CA 0.042 63.120 63.100 -0.038 0.000 0.842 289 P CB -0.695 30.989 31.700 -0.025 0.000 1.513 290 T N -3.716 110.790 114.554 -0.080 0.000 2.841 290 T HA 0.635 4.985 4.350 0.000 0.000 0.276 290 T C -0.453 174.160 174.700 -0.145 0.000 1.003 290 T CA -0.944 61.078 62.100 -0.130 0.000 0.995 290 T CB 1.656 70.463 68.868 -0.103 0.000 1.260 290 T HN -0.175 nan 8.240 nan 0.000 0.581 291 V N 0.448 120.242 119.914 -0.201 0.000 2.851 291 V HA 0.607 4.727 4.120 0.000 0.000 0.307 291 V C -0.971 175.035 176.094 -0.147 0.000 1.129 291 V CA -0.695 61.510 62.300 -0.157 0.000 0.932 291 V CB 2.606 34.284 31.823 -0.240 0.000 1.024 291 V HN 1.116 nan 8.190 nan 0.000 0.426 292 S N 3.504 119.167 115.700 -0.061 0.000 2.449 292 S HA 0.632 5.102 4.470 0.000 0.000 0.310 292 S C -0.587 174.006 174.600 -0.010 0.000 1.096 292 S CA -0.489 57.670 58.200 -0.069 0.000 1.095 292 S CB 1.655 64.834 63.200 -0.034 0.000 1.007 292 S HN 0.485 nan 8.310 nan 0.000 0.474 293 V N 5.146 125.020 119.914 -0.066 0.000 2.350 293 V HA 0.416 4.536 4.120 0.000 0.000 0.276 293 V C -0.201 175.897 176.094 0.006 0.000 1.028 293 V CA -0.471 61.820 62.300 -0.015 0.000 0.860 293 V CB 0.683 32.422 31.823 -0.140 0.000 0.990 293 V HN 0.776 nan 8.190 nan 0.000 0.453 294 I N 4.023 124.675 120.570 0.137 0.000 2.336 294 I HA 0.552 4.722 4.170 0.000 0.000 0.292 294 I C 0.705 176.957 176.117 0.225 0.000 0.991 294 I CA -0.420 60.975 61.300 0.158 0.000 1.227 294 I CB 1.664 39.786 38.000 0.203 0.000 1.366 294 I HN 0.654 nan 8.210 nan 0.000 0.466 295 A N 7.104 130.027 122.820 0.172 0.000 2.343 295 A HA 0.388 4.708 4.320 0.000 0.000 0.305 295 A C 1.055 178.634 177.584 -0.007 0.000 1.308 295 A CA -0.300 51.827 52.037 0.150 0.000 0.949 295 A CB -0.172 18.913 19.000 0.141 0.000 1.148 295 A HN 0.858 nan 8.150 nan 0.000 0.545 296 I N 1.344 121.833 120.570 -0.135 0.000 2.530 296 I HA -0.208 3.962 4.170 0.000 0.000 0.257 296 I C 2.042 178.087 176.117 -0.119 0.000 1.179 296 I CA 1.236 62.408 61.300 -0.214 0.000 1.440 296 I CB -0.053 37.718 38.000 -0.381 0.000 1.087 296 I HN 0.754 nan 8.210 nan 0.000 0.440 297 D N 1.672 122.013 120.400 -0.098 0.000 2.178 297 D HA -0.178 4.462 4.640 0.000 0.000 0.201 297 D C 1.757 178.053 176.300 -0.007 0.000 0.980 297 D CA 1.206 55.177 54.000 -0.049 0.000 0.842 297 D CB 0.190 40.953 40.800 -0.061 0.000 0.948 297 D HN 0.374 nan 8.370 nan 0.000 0.472 298 K N -0.159 120.235 120.400 -0.009 0.000 2.404 298 K HA 0.145 4.465 4.320 0.000 0.000 0.194 298 K C 2.094 178.697 176.600 0.006 0.000 1.023 298 K CA -0.262 56.030 56.287 0.008 0.000 1.094 298 K CB 0.597 33.104 32.500 0.013 0.000 0.841 298 K HN 0.161 nan 8.250 nan 0.000 0.523 299 L N 1.183 122.380 121.223 -0.042 0.000 2.083 299 L HA -0.217 4.123 4.340 0.000 0.000 0.209 299 L C 1.646 178.617 176.870 0.169 0.000 1.083 299 L CA 1.123 55.914 54.840 -0.082 0.000 0.752 299 L CB -0.354 41.347 42.059 -0.597 0.000 0.899 299 L HN 0.184 nan 8.230 nan 0.000 0.433 300 D N 0.102 120.630 120.400 0.213 0.000 2.097 300 D HA -0.192 4.448 4.640 0.000 0.000 0.195 300 D C 1.789 178.208 176.300 0.198 0.000 0.989 300 D CA 1.267 55.431 54.000 0.273 0.000 0.827 300 D CB -0.180 40.732 40.800 0.186 0.000 0.966 300 D HN 0.310 nan 8.370 nan 0.000 0.456 301 D N 0.115 120.586 120.400 0.118 0.000 2.178 301 D HA -0.112 4.528 4.640 0.000 0.000 0.202 301 D C 2.170 178.505 176.300 0.058 0.000 0.974 301 D CA 0.222 54.267 54.000 0.075 0.000 0.841 301 D CB -0.055 40.770 40.800 0.043 0.000 0.953 301 D HN 0.149 nan 8.370 nan 0.000 0.478 302 L N -0.269 120.984 121.223 0.050 0.000 2.093 302 L HA -0.049 4.291 4.340 0.000 0.000 0.208 302 L C 1.530 178.334 176.870 -0.111 0.000 1.085 302 L CA 1.388 56.192 54.840 -0.061 0.000 0.755 302 L CB -0.564 41.408 42.059 -0.145 0.000 0.904 302 L HN -0.145 nan 8.230 nan 0.000 0.435 303 F N -0.782 119.168 119.950 0.001 0.000 2.804 303 F HA 0.074 4.601 4.527 0.000 0.000 0.303 303 F C 1.896 177.697 175.800 0.001 0.000 1.154 303 F CA 0.266 58.272 58.000 0.010 0.000 1.401 303 F CB -0.007 39.037 39.000 0.073 0.000 1.106 303 F HN 0.180 nan 8.300 nan 0.000 0.568 304 E N -0.520 119.754 120.200 0.124 0.000 2.539 304 E HA 0.049 4.399 4.350 0.000 0.000 0.215 304 E C 0.053 176.666 176.600 0.021 0.000 0.965 304 E CA 0.250 56.693 56.400 0.072 0.000 1.019 304 E CB 0.141 29.884 29.700 0.071 0.000 1.059 304 E HN 0.062 nan 8.360 nan 0.000 0.496 305 D N -0.023 120.373 120.400 -0.007 0.000 2.981 305 D HA -0.201 4.439 4.640 0.000 0.000 0.223 305 D C 0.498 176.787 176.300 -0.017 0.000 1.151 305 D CA 0.744 54.725 54.000 -0.032 0.000 0.827 305 D CB -0.860 39.920 40.800 -0.032 0.000 1.101 305 D HN 0.344 nan 8.370 nan 0.000 0.426 306 K N -0.146 120.252 120.400 -0.004 0.000 2.365 306 K HA 0.106 4.426 4.320 0.000 0.000 0.197 306 K C 1.517 178.116 176.600 -0.003 0.000 1.042 306 K CA 0.725 57.013 56.287 0.002 0.000 0.987 306 K CB 0.516 33.025 32.500 0.014 0.000 0.779 306 K HN 0.528 nan 8.250 nan 0.000 0.484 307 I N -3.024 117.539 120.570 -0.011 0.000 3.343 307 I HA 0.448 4.618 4.170 0.000 0.000 0.315 307 I C -0.971 175.131 176.117 -0.026 0.000 1.153 307 I CA -1.281 60.012 61.300 -0.011 0.000 0.952 307 I CB 1.880 39.877 38.000 -0.004 0.000 1.287 307 I HN -0.346 nan 8.210 nan 0.000 0.472 308 E N 0.484 120.673 120.200 -0.020 0.000 2.283 308 E HA 0.423 4.773 4.350 0.000 0.000 0.267 308 E C 0.520 177.098 176.600 -0.037 0.000 1.045 308 E CA -0.404 55.980 56.400 -0.026 0.000 0.884 308 E CB 1.489 31.183 29.700 -0.009 0.000 1.106 308 E HN 0.653 nan 8.360 nan 0.000 0.408 309 L N 1.908 123.101 121.223 -0.050 0.000 1.971 309 L HA -0.241 4.100 4.340 0.000 0.000 0.215 309 L C 2.119 178.973 176.870 -0.028 0.000 1.072 309 L CA 1.278 56.080 54.840 -0.063 0.000 0.758 309 L CB -0.304 41.719 42.059 -0.059 0.000 0.889 309 L HN 0.453 nan 8.230 nan 0.000 0.433 310 R N 0.026 120.526 120.500 0.000 0.000 2.241 310 R HA -0.124 4.217 4.340 0.000 0.000 0.224 310 R C 1.504 177.827 176.300 0.039 0.000 1.101 310 R CA 0.808 56.924 56.100 0.026 0.000 0.995 310 R CB -0.806 29.521 30.300 0.045 0.000 0.870 310 R HN 0.453 nan 8.270 nan 0.000 0.463 311 D N -0.180 120.236 120.400 0.027 0.000 2.310 311 D HA -0.091 4.549 4.640 0.000 0.000 0.212 311 D C 1.620 177.942 176.300 0.037 0.000 0.965 311 D CA 1.471 55.495 54.000 0.041 0.000 0.879 311 D CB -0.002 40.813 40.800 0.025 0.000 0.921 311 D HN 0.355 nan 8.370 nan 0.000 0.510 312 T N -1.484 113.079 114.554 0.016 0.000 3.035 312 T HA -0.035 4.315 4.350 0.000 0.000 0.268 312 T C 1.110 175.821 174.700 0.019 0.000 1.109 312 T CA -0.042 62.067 62.100 0.016 0.000 1.119 312 T CB 0.054 68.921 68.868 -0.002 0.000 0.900 312 T HN -0.075 nan 8.240 nan 0.000 0.503 313 I N 2.907 123.478 120.570 0.001 0.000 2.406 313 I HA 0.127 4.297 4.170 0.000 0.000 0.293 313 I C 1.234 177.273 176.117 -0.129 0.000 1.101 313 I CA -0.409 60.843 61.300 -0.079 0.000 1.334 313 I CB 0.627 38.572 38.000 -0.092 0.000 1.421 313 I HN 0.069 nan 8.210 nan 0.000 0.513 314 V N 5.927 125.746 119.914 -0.158 0.000 3.354 314 V HA 0.267 4.387 4.120 0.000 0.000 0.258 314 V C 0.826 176.712 176.094 -0.347 0.000 1.159 314 V CA 0.832 63.061 62.300 -0.118 0.000 1.125 314 V CB 0.045 31.861 31.823 -0.012 0.000 0.774 314 V HN 0.890 nan 8.190 nan 0.000 0.464 315 A N -0.311 122.105 122.820 -0.672 0.000 2.590 315 A HA 0.716 5.036 4.320 0.000 0.000 0.294 315 A C -0.713 176.436 177.584 -0.724 0.000 1.046 315 A CA -0.421 51.113 52.037 -0.839 0.000 0.684 315 A CB 1.371 20.177 19.000 -0.324 0.000 1.279 315 A HN 0.109 nan 8.150 nan 0.000 0.415 316 E N 1.419 121.275 120.200 -0.574 0.000 3.428 316 E HA 0.275 4.625 4.350 0.000 0.000 0.286 316 E C -2.786 173.675 176.600 -0.231 0.000 1.204 316 E CA -1.271 54.942 56.400 -0.312 0.000 1.015 316 E CB 1.153 30.743 29.700 -0.183 0.000 1.370 316 E HN 0.571 nan 8.360 nan 0.000 0.391 317 P HA 0.069 nan 4.420 nan 0.000 0.275 317 P C -0.489 176.594 177.300 -0.362 0.000 1.228 317 P CA -0.156 62.594 63.100 -0.584 0.000 0.786 317 P CB 1.132 32.093 31.700 -1.231 0.000 0.927 318 E N 1.844 121.954 120.200 -0.150 0.000 2.229 318 E HA 0.208 4.558 4.350 0.000 0.000 0.283 318 E C 0.166 176.731 176.600 -0.059 0.000 1.030 318 E CA -0.357 55.997 56.400 -0.076 0.000 0.836 318 E CB 0.432 30.129 29.700 -0.005 0.000 1.068 318 E HN 0.414 nan 8.360 nan 0.000 0.401 319 L N 2.901 124.051 121.223 -0.122 0.000 2.586 319 L HA 0.497 4.837 4.340 0.000 0.000 0.204 319 L C 0.985 177.817 176.870 -0.063 0.000 1.053 319 L CA 0.277 55.044 54.840 -0.121 0.000 0.856 319 L CB 0.668 42.576 42.059 -0.252 0.000 1.192 319 L HN 0.671 nan 8.230 nan 0.000 0.484 320 G N -0.463 108.307 108.800 -0.051 0.000 2.340 320 G HA2 0.339 4.299 3.960 0.000 0.000 0.299 320 G HA3 0.339 4.299 3.960 0.000 0.000 0.299 320 G C -1.921 172.975 174.900 -0.007 0.000 1.291 320 G CA -0.813 44.276 45.100 -0.019 0.000 0.841 320 G HN -0.129 nan 8.290 nan 0.000 0.500 321 L N 1.425 122.656 121.223 0.013 0.000 2.281 321 L HA 0.485 4.826 4.340 0.000 0.000 0.285 321 L C 1.292 178.197 176.870 0.059 0.000 1.074 321 L CA 0.813 55.670 54.840 0.028 0.000 0.817 321 L CB 0.955 43.034 42.059 0.034 0.000 1.168 321 L HN 1.650 nan 8.230 nan 0.000 0.434 322 G N 3.375 112.204 108.800 0.049 0.000 2.248 322 G HA2 -0.156 3.804 3.960 0.000 0.000 0.263 322 G HA3 -0.156 3.804 3.960 0.000 0.000 0.263 322 G C -2.381 172.558 174.900 0.065 0.000 1.082 322 G CA -0.901 44.242 45.100 0.072 0.000 0.863 322 G HN 0.430 nan 8.290 nan 0.000 0.495 323 P HA 0.276 nan 4.420 nan 0.000 0.271 323 P C 0.984 178.283 177.300 -0.002 0.000 1.233 323 P CA -0.110 63.004 63.100 0.023 0.000 0.764 323 P CB 1.159 32.850 31.700 -0.015 0.000 0.825 324 L N 2.652 123.881 121.223 0.010 0.000 2.433 324 L HA 0.228 4.568 4.340 0.000 0.000 0.200 324 L C 1.073 177.723 176.870 -0.368 0.000 1.059 324 L CA 0.541 55.316 54.840 -0.108 0.000 0.835 324 L CB -0.132 41.902 42.059 -0.043 0.000 1.076 324 L HN 0.470 nan 8.230 nan 0.000 0.481 325 H N -0.767 118.370 119.070 0.112 0.000 2.895 325 H HA 0.477 5.033 4.556 0.000 0.000 0.373 325 H C -1.109 174.282 175.328 0.106 0.000 1.174 325 H CA -0.371 55.730 56.048 0.087 0.000 1.144 325 H CB 2.363 32.150 29.762 0.043 0.000 1.793 325 H HN -0.155 nan 8.280 nan 0.000 0.551 326 T N 1.044 115.722 114.554 0.208 0.000 2.893 326 T HA 0.416 4.766 4.350 0.000 0.000 0.291 326 T C -0.090 174.534 174.700 -0.127 0.000 1.028 326 T CA -0.562 61.571 62.100 0.056 0.000 0.995 326 T CB 2.599 71.495 68.868 0.046 0.000 1.051 326 T HN 0.566 nan 8.240 nan 0.000 0.470 327 T N 1.155 115.518 114.554 -0.318 0.000 2.865 327 T HA 0.799 5.149 4.350 0.000 0.000 0.294 327 T C -1.854 172.479 174.700 -0.611 0.000 1.119 327 T CA -0.583 61.300 62.100 -0.362 0.000 1.007 327 T CB 0.689 69.522 68.868 -0.058 0.000 1.225 327 T HN 0.362 nan 8.240 nan 0.000 0.515 328 F N 1.238 121.260 119.950 0.120 0.000 2.563 328 F HA 0.400 4.927 4.527 0.000 0.000 0.316 328 F C 0.857 176.711 175.800 0.090 0.000 1.076 328 F CA -1.129 56.947 58.000 0.127 0.000 0.921 328 F CB 1.480 40.518 39.000 0.063 0.000 1.209 328 F HN 0.586 nan 8.300 nan 0.000 0.462 329 D N -0.972 119.632 120.400 0.340 0.000 2.339 329 D HA 0.218 4.858 4.640 0.000 0.000 0.217 329 D C 1.653 178.030 176.300 0.129 0.000 1.050 329 D CA 0.526 54.639 54.000 0.189 0.000 0.856 329 D CB 0.218 41.171 40.800 0.255 0.000 0.922 329 D HN 0.870 nan 8.370 nan 0.000 0.518 330 G N 0.827 109.712 108.800 0.143 0.000 2.168 330 G HA2 -0.381 3.579 3.960 0.000 0.000 0.263 330 G HA3 -0.381 3.579 3.960 0.000 0.000 0.263 330 G C 1.041 175.961 174.900 0.033 0.000 0.977 330 G CA 0.312 45.445 45.100 0.056 0.000 0.659 330 G HN 0.447 nan 8.290 nan 0.000 0.533 331 R N -0.462 120.072 120.500 0.056 0.000 2.472 331 R HA 0.424 4.764 4.340 0.000 0.000 0.279 331 R C 1.833 178.146 176.300 0.022 0.000 0.953 331 R CA 0.649 56.769 56.100 0.033 0.000 1.088 331 R CB 0.631 30.955 30.300 0.041 0.000 1.197 331 R HN 1.181 nan 8.270 nan 0.000 0.536 332 G N 0.898 109.714 108.800 0.026 0.000 2.201 332 G HA2 -0.203 3.757 3.960 0.000 0.000 0.212 332 G HA3 -0.203 3.757 3.960 0.000 0.000 0.212 332 G C -0.172 174.697 174.900 -0.052 0.000 0.994 332 G CA -0.565 44.538 45.100 0.004 0.000 0.644 332 G HN 0.223 nan 8.290 nan 0.000 0.508 333 N N 0.837 119.499 118.700 -0.062 0.000 2.466 333 N HA 0.729 5.469 4.740 0.000 0.000 0.294 333 N C 0.011 175.329 175.510 -0.321 0.000 1.129 333 N CA 0.520 53.420 53.050 -0.250 0.000 0.931 333 N CB 1.845 40.173 38.487 -0.265 0.000 1.193 333 N HN 0.747 nan 8.380 nan 0.000 0.500 334 A N 1.068 123.408 122.820 -0.800 0.000 2.374 334 A HA 0.697 5.018 4.320 0.000 0.000 0.317 334 A C -1.679 175.403 177.584 -0.837 0.000 1.094 334 A CA -0.543 50.983 52.037 -0.851 0.000 0.765 334 A CB 0.774 18.953 19.000 -1.368 0.000 1.268 334 A HN 0.589 nan 8.150 nan 0.000 0.438 335 Y N 0.468 120.592 120.300 -0.294 0.000 2.331 335 Y HA 0.583 5.133 4.550 0.000 0.000 0.334 335 Y C 0.372 176.310 175.900 0.064 0.000 0.960 335 Y CA -0.385 57.693 58.100 -0.037 0.000 1.130 335 Y CB 2.446 40.885 38.460 -0.034 0.000 1.164 335 Y HN 0.579 nan 8.280 nan 0.000 0.458 336 T N 1.782 116.527 114.554 0.318 0.000 2.863 336 T HA 0.440 4.790 4.350 0.000 0.000 0.285 336 T C -0.249 174.576 174.700 0.209 0.000 1.009 336 T CA -1.033 61.228 62.100 0.270 0.000 0.989 336 T CB 1.193 70.239 68.868 0.296 0.000 1.004 336 T HN 0.595 nan 8.240 nan 0.000 0.455 337 T N 1.259 115.929 114.554 0.193 0.000 2.856 337 T HA 0.635 4.985 4.350 0.000 0.000 0.292 337 T C -0.206 174.584 174.700 0.149 0.000 0.980 337 T CA -0.857 61.349 62.100 0.178 0.000 1.091 337 T CB 0.192 69.190 68.868 0.216 0.000 0.936 337 T HN 0.416 nan 8.240 nan 0.000 0.503 338 L N 3.956 125.257 121.223 0.129 0.000 2.356 338 L HA 0.378 4.718 4.340 0.000 0.000 0.264 338 L C 0.840 177.790 176.870 0.134 0.000 1.029 338 L CA -0.873 54.036 54.840 0.114 0.000 0.897 338 L CB 0.597 42.698 42.059 0.070 0.000 1.256 338 L HN 0.691 nan 8.230 nan 0.000 0.444 339 F N 2.678 122.645 119.950 0.028 0.000 2.065 339 F HA -0.261 4.267 4.527 0.000 0.000 0.298 339 F C 1.945 177.773 175.800 0.046 0.000 1.112 339 F CA 2.030 60.048 58.000 0.030 0.000 1.212 339 F CB 0.191 39.187 39.000 -0.007 0.000 0.975 339 F HN 0.385 nan 8.300 nan 0.000 0.476 340 I N -0.245 120.447 120.570 0.204 0.000 2.202 340 I HA -0.251 3.920 4.170 0.000 0.000 0.242 340 I C 1.596 177.726 176.117 0.022 0.000 1.091 340 I CA 1.456 62.820 61.300 0.106 0.000 1.368 340 I CB -0.572 37.508 38.000 0.135 0.000 1.058 340 I HN 0.043 nan 8.210 nan 0.000 0.410 341 D N 0.504 120.923 120.400 0.031 0.000 2.355 341 D HA -0.048 4.592 4.640 0.000 0.000 0.218 341 D C 0.960 177.263 176.300 0.006 0.000 1.004 341 D CA 0.473 54.484 54.000 0.018 0.000 0.880 341 D CB 0.073 40.887 40.800 0.023 0.000 0.911 341 D HN 0.133 nan 8.370 nan 0.000 0.528 342 S N 0.434 116.123 115.700 -0.019 0.000 3.628 342 S HA -0.230 4.240 4.470 0.000 0.000 0.373 342 S C -0.267 174.328 174.600 -0.007 0.000 0.968 342 S CA 0.736 58.915 58.200 -0.035 0.000 1.215 342 S CB -1.366 61.824 63.200 -0.016 0.000 0.912 342 S HN 0.532 nan 8.310 nan 0.000 0.495 343 Q N -0.635 119.178 119.800 0.021 0.000 2.590 343 Q HA 0.761 5.102 4.340 0.000 0.000 0.295 343 Q C -1.223 174.822 176.000 0.074 0.000 0.973 343 Q CA -1.318 54.508 55.803 0.037 0.000 0.768 343 Q CB 1.644 30.403 28.738 0.034 0.000 1.479 343 Q HN 0.161 nan 8.270 nan 0.000 0.419 344 V N 0.775 120.746 119.914 0.094 0.000 2.398 344 V HA 0.385 4.505 4.120 0.000 0.000 0.286 344 V C -0.645 175.538 176.094 0.149 0.000 1.026 344 V CA -0.738 61.647 62.300 0.143 0.000 0.868 344 V CB 1.442 33.368 31.823 0.173 0.000 0.982 344 V HN 0.930 nan 8.190 nan 0.000 0.443 345 C N 6.680 126.080 119.300 0.167 0.000 2.264 345 C HA 0.514 4.974 4.460 0.000 0.000 0.324 345 C C 0.194 175.312 174.990 0.213 0.000 1.267 345 C CA -0.969 58.147 59.018 0.163 0.000 1.618 345 C CB -0.154 27.661 27.740 0.124 0.000 2.278 345 C HN 0.985 nan 8.230 nan 0.000 0.499 346 K N 7.307 127.760 120.400 0.089 0.000 2.276 346 K HA 0.488 4.808 4.320 0.000 0.000 0.285 346 K C -0.550 176.065 176.600 0.024 0.000 1.062 346 K CA -0.304 55.876 56.287 -0.178 0.000 0.918 346 K CB 0.519 32.863 32.500 -0.260 0.000 1.055 346 K HN 0.886 nan 8.250 nan 0.000 0.477 347 W N 3.159 124.318 121.300 -0.236 0.000 3.031 347 W HA 0.355 5.015 4.660 0.000 0.000 0.337 347 W C -1.275 175.199 176.519 -0.076 0.000 1.187 347 W CA -1.182 56.117 57.345 -0.076 0.000 1.166 347 W CB 0.116 29.603 29.460 0.044 0.000 1.437 347 W HN 0.438 nan 8.180 nan 0.000 0.551 348 N N 1.683 120.455 118.700 0.121 0.000 2.434 348 N HA 0.209 4.949 4.740 0.000 0.000 0.272 348 N C 0.809 176.344 175.510 0.042 0.000 1.040 348 N CA -0.234 52.810 53.050 -0.010 0.000 0.956 348 N CB 1.297 39.825 38.487 0.068 0.000 1.108 348 N HN 0.504 nan 8.380 nan 0.000 0.481 349 I N 2.962 123.433 120.570 -0.165 0.000 2.202 349 I HA -0.226 3.944 4.170 0.000 0.000 0.242 349 I C 2.366 178.491 176.117 0.014 0.000 1.091 349 I CA 1.073 62.299 61.300 -0.123 0.000 1.368 349 I CB -0.320 37.552 38.000 -0.213 0.000 1.058 349 I HN 0.608 nan 8.210 nan 0.000 0.410 350 A N 0.699 123.539 122.820 0.034 0.000 1.883 350 A HA -0.258 4.062 4.320 0.000 0.000 0.217 350 A C 1.986 179.633 177.584 0.105 0.000 1.186 350 A CA 2.191 54.270 52.037 0.069 0.000 0.624 350 A CB -0.675 18.367 19.000 0.069 0.000 0.822 350 A HN 0.356 nan 8.150 nan 0.000 0.444 351 D N -0.133 120.350 120.400 0.140 0.000 2.178 351 D HA -0.046 4.594 4.640 0.000 0.000 0.201 351 D C 2.130 178.581 176.300 0.253 0.000 0.980 351 D CA 1.393 55.515 54.000 0.203 0.000 0.842 351 D CB -0.293 40.650 40.800 0.238 0.000 0.948 351 D HN 0.452 nan 8.370 nan 0.000 0.472 352 A N 0.394 123.326 122.820 0.188 0.000 1.968 352 A HA -0.056 4.264 4.320 0.000 0.000 0.217 352 A C 2.324 179.945 177.584 0.063 0.000 1.169 352 A CA 0.455 52.480 52.037 -0.019 0.000 0.638 352 A CB -0.456 18.469 19.000 -0.126 0.000 0.812 352 A HN 0.173 nan 8.150 nan 0.000 0.446 353 I N -0.397 120.220 120.570 0.078 0.000 2.179 353 I HA -0.283 3.887 4.170 0.000 0.000 0.242 353 I C 2.454 178.667 176.117 0.160 0.000 1.088 353 I CA 1.590 62.943 61.300 0.089 0.000 1.357 353 I CB -0.292 37.746 38.000 0.063 0.000 1.051 353 I HN 0.281 nan 8.210 nan 0.000 0.409 354 K N -0.395 120.098 120.400 0.154 0.000 2.025 354 K HA -0.219 4.101 4.320 0.000 0.000 0.207 354 K C 2.305 179.003 176.600 0.165 0.000 1.049 354 K CA 1.208 57.580 56.287 0.142 0.000 0.933 354 K CB -0.400 32.177 32.500 0.128 0.000 0.714 354 K HN 0.357 nan 8.250 nan 0.000 0.438 355 H N -0.096 119.060 119.070 0.143 0.000 2.387 355 H HA -0.182 4.375 4.556 0.000 0.000 0.299 355 H C 1.853 177.260 175.328 0.131 0.000 1.099 355 H CA 1.625 57.770 56.048 0.162 0.000 1.315 355 H CB -0.052 29.885 29.762 0.293 0.000 1.380 355 H HN 0.238 nan 8.280 nan 0.000 0.513 356 Y N 1.658 122.057 120.300 0.165 0.000 2.293 356 Y HA -0.107 4.443 4.550 0.000 0.000 0.291 356 Y C 1.976 177.894 175.900 0.031 0.000 1.137 356 Y CA 1.331 59.485 58.100 0.089 0.000 1.202 356 Y CB -0.153 38.323 38.460 0.027 0.000 0.990 356 Y HN 0.195 nan 8.280 nan 0.000 0.537 357 N N -0.559 118.168 118.700 0.044 0.000 2.463 357 N HA 0.061 4.801 4.740 0.000 0.000 0.181 357 N C 1.375 176.831 175.510 -0.090 0.000 1.078 357 N CA 1.240 54.266 53.050 -0.040 0.000 0.902 357 N CB 0.426 38.936 38.487 0.038 0.000 0.970 357 N HN 0.527 nan 8.380 nan 0.000 0.451 358 G N -0.136 108.597 108.800 -0.112 0.000 2.273 358 G HA2 -0.167 3.793 3.960 0.000 0.000 0.162 358 G HA3 -0.167 3.793 3.960 0.000 0.000 0.162 358 G C -0.046 174.775 174.900 -0.132 0.000 1.006 358 G CA -0.381 44.640 45.100 -0.132 0.000 0.704 358 G HN 0.188 nan 8.290 nan 0.000 0.487 359 D N -0.033 120.306 120.400 -0.103 0.000 2.346 359 D HA 0.441 5.081 4.640 0.000 0.000 0.249 359 D C 1.350 177.563 176.300 -0.145 0.000 1.308 359 D CA 0.130 54.089 54.000 -0.069 0.000 0.987 359 D CB 0.405 41.213 40.800 0.013 0.000 1.114 359 D HN 0.320 nan 8.370 nan 0.000 0.529 360 R N -0.605 119.867 120.500 -0.048 0.000 2.566 360 R HA 0.222 4.562 4.340 0.000 0.000 0.388 360 R C -0.209 176.144 176.300 0.089 0.000 0.989 360 R CA -0.286 55.800 56.100 -0.023 0.000 1.164 360 R CB 0.645 30.934 30.300 -0.018 0.000 1.459 360 R HN 0.046 nan 8.270 nan 0.000 0.553 361 V N 1.867 121.858 119.914 0.129 0.000 2.999 361 V HA -0.058 4.062 4.120 0.000 0.000 0.307 361 V C 0.469 176.676 176.094 0.189 0.000 1.084 361 V CA 0.112 62.500 62.300 0.147 0.000 1.155 361 V CB 0.545 32.460 31.823 0.154 0.000 0.975 361 V HN 0.330 nan 8.190 nan 0.000 0.490 362 N N 2.033 120.780 118.700 0.079 0.000 2.406 362 N HA 0.254 4.994 4.740 0.000 0.000 0.251 362 N C 0.174 175.684 175.510 0.000 0.000 1.069 362 N CA -0.370 52.652 53.050 -0.047 0.000 0.947 362 N CB 0.620 39.070 38.487 -0.060 0.000 1.111 362 N HN 0.820 nan 8.380 nan 0.000 0.497 363 Y N 1.540 121.875 120.300 0.058 0.000 2.503 363 Y HA 0.360 4.910 4.550 0.000 0.000 0.278 363 Y C 0.401 176.373 175.900 0.120 0.000 1.111 363 Y CA -0.403 57.755 58.100 0.096 0.000 1.270 363 Y CB 0.037 38.562 38.460 0.109 0.000 1.063 363 Y HN 0.277 nan 8.280 nan 0.000 0.548 364 I N 2.605 123.129 120.570 -0.077 0.000 2.441 364 I HA 0.156 4.327 4.170 0.000 0.000 0.287 364 I C 0.786 176.918 176.117 0.025 0.000 1.049 364 I CA -0.241 61.088 61.300 0.047 0.000 1.381 364 I CB 1.128 39.067 38.000 -0.102 0.000 1.409 364 I HN 0.183 nan 8.210 nan 0.000 0.523 365 R N 3.679 124.215 120.500 0.061 0.000 2.195 365 R HA 0.247 4.587 4.340 0.000 0.000 0.197 365 R C 0.160 176.472 176.300 0.020 0.000 0.990 365 R CA 0.388 56.503 56.100 0.025 0.000 1.048 365 R CB 0.299 30.605 30.300 0.010 0.000 0.997 365 R HN 0.699 nan 8.270 nan 0.000 0.502 366 Q N -0.152 119.667 119.800 0.031 0.000 2.666 366 Q HA 0.261 4.601 4.340 0.000 0.000 0.276 366 Q C -1.759 174.273 176.000 0.053 0.000 0.952 366 Q CA -0.468 55.357 55.803 0.037 0.000 0.850 366 Q CB 1.806 30.573 28.738 0.047 0.000 1.512 366 Q HN -0.133 nan 8.270 nan 0.000 0.395 367 K N 2.765 123.193 120.400 0.046 0.000 2.463 367 K HA 0.504 4.824 4.320 0.000 0.000 0.255 367 K C -1.355 175.275 176.600 0.050 0.000 0.942 367 K CA -0.539 55.780 56.287 0.052 0.000 0.814 367 K CB 1.800 34.319 32.500 0.033 0.000 1.122 367 K HN 0.540 nan 8.250 nan 0.000 0.425 368 L N 3.321 124.583 121.223 0.064 0.000 2.305 368 L HA 0.305 4.646 4.340 0.000 0.000 0.284 368 L C -0.733 176.158 176.870 0.035 0.000 1.013 368 L CA -0.795 54.077 54.840 0.053 0.000 0.819 368 L CB 1.211 43.313 42.059 0.073 0.000 1.227 368 L HN 0.582 nan 8.230 nan 0.000 0.417 369 D N 3.720 124.128 120.400 0.013 0.000 2.450 369 D HA 0.100 4.740 4.640 0.000 0.000 0.247 369 D C -0.262 176.014 176.300 -0.039 0.000 1.162 369 D CA 0.357 54.349 54.000 -0.012 0.000 0.879 369 D CB 1.626 42.413 40.800 -0.022 0.000 1.163 369 D HN 0.100 nan 8.370 nan 0.000 0.472 370 V N 3.102 122.983 119.914 -0.055 0.000 2.547 370 V HA 0.081 4.201 4.120 0.000 0.000 0.299 370 V C 0.095 176.057 176.094 -0.219 0.000 1.040 370 V CA -0.772 61.477 62.300 -0.084 0.000 0.913 370 V CB 1.927 33.739 31.823 -0.019 0.000 0.992 370 V HN 0.334 nan 8.190 nan 0.000 0.449 371 Q N 4.738 124.337 119.800 -0.335 0.000 2.513 371 Q HA 0.374 4.714 4.340 0.000 0.000 0.227 371 Q C -1.419 174.169 176.000 -0.687 0.000 1.257 371 Q CA 0.169 55.493 55.803 -0.799 0.000 0.915 371 Q CB -0.737 27.540 28.738 -0.768 0.000 1.507 371 Q HN 0.544 nan 8.270 nan 0.000 0.543 372 Y N -0.289 120.014 120.300 0.006 0.000 2.740 372 Y HA -0.214 4.336 4.550 0.000 0.000 0.042 372 Y C -0.147 175.738 175.900 -0.025 0.000 1.950 372 Y CA -0.234 57.884 58.100 0.030 0.000 1.238 372 Y CB -2.230 36.298 38.460 0.113 0.000 1.901 372 Y HN 0.587 nan 8.280 nan 0.000 0.287 373 Q N -0.903 118.855 119.800 -0.070 0.000 2.409 373 Q HA -0.148 4.192 4.340 0.000 0.000 0.363 373 Q C -2.419 173.439 176.000 -0.236 0.000 1.356 373 Q CA 1.196 56.677 55.803 -0.537 0.000 1.044 373 Q CB -0.576 27.599 28.738 -0.939 0.000 1.173 373 Q HN 0.510 nan 8.270 nan 0.000 0.309 374 P HA 0.153 nan 4.420 nan 0.000 0.276 374 P C 0.446 177.923 177.300 0.296 0.000 1.230 374 P CA 0.426 63.599 63.100 0.121 0.000 0.776 374 P CB 1.578 33.344 31.700 0.110 0.000 0.888 375 G N 2.810 111.766 108.800 0.260 0.000 2.766 375 G HA2 0.103 4.064 3.960 0.000 0.000 0.206 375 G HA3 0.103 4.064 3.960 0.000 0.000 0.206 375 G C 0.190 175.269 174.900 0.299 0.000 2.072 375 G CA 0.040 45.321 45.100 0.302 0.000 0.798 375 G HN 0.544 nan 8.290 nan 0.000 0.703 376 H N 0.344 119.495 119.070 0.134 0.000 2.671 376 H HA 0.291 4.847 4.556 0.000 0.000 0.372 376 H C -0.560 174.799 175.328 0.052 0.000 1.227 376 H CA 0.298 56.292 56.048 -0.090 0.000 1.426 376 H CB 1.313 30.931 29.762 -0.239 0.000 1.480 376 H HN 0.188 nan 8.280 nan 0.000 0.611 377 N N -0.073 118.756 118.700 0.215 0.000 2.240 377 N HA 0.199 4.939 4.740 0.000 0.000 0.302 377 N C -1.718 173.912 175.510 0.201 0.000 1.106 377 N CA -0.515 52.646 53.050 0.185 0.000 0.778 377 N CB 1.568 40.172 38.487 0.194 0.000 1.431 377 N HN 0.620 nan 8.380 nan 0.000 0.479 378 H N 0.097 119.180 119.070 0.022 0.000 3.128 378 H HA 0.652 5.208 4.556 0.000 0.000 0.336 378 H C -1.653 173.672 175.328 -0.005 0.000 1.026 378 H CA -0.561 55.492 56.048 0.008 0.000 1.376 378 H CB 0.896 30.618 29.762 -0.066 0.000 1.882 378 H HN 0.602 nan 8.280 nan 0.000 0.479 379 A N 3.182 125.748 122.820 -0.424 0.000 2.317 379 A HA 0.514 4.834 4.320 0.000 0.000 0.327 379 A C -0.127 177.283 177.584 -0.289 0.000 1.178 379 A CA -0.288 51.586 52.037 -0.272 0.000 0.817 379 A CB 0.441 19.313 19.000 -0.214 0.000 1.189 379 A HN 0.930 nan 8.150 nan 0.000 0.489 380 S N 2.116 117.761 115.700 -0.092 0.000 2.737 380 S HA 0.224 4.694 4.470 0.000 0.000 0.315 380 S C 0.651 175.316 174.600 0.108 0.000 1.236 380 S CA 0.498 58.699 58.200 0.002 0.000 1.093 380 S CB -0.673 62.444 63.200 -0.137 0.000 0.832 380 S HN 1.378 nan 8.310 nan 0.000 0.507 381 L N -0.112 121.272 121.223 0.269 0.000 4.759 381 L HA -0.248 4.092 4.340 0.000 0.000 0.419 381 L C 1.978 178.956 176.870 0.181 0.000 1.093 381 L CA 0.841 55.854 54.840 0.287 0.000 1.037 381 L CB -2.835 39.323 42.059 0.166 0.000 2.095 381 L HN 0.850 nan 8.230 nan 0.000 0.739 382 T N -0.173 114.460 114.554 0.132 0.000 2.778 382 T HA -0.174 4.176 4.350 0.000 0.000 0.269 382 T C 1.368 176.237 174.700 0.281 0.000 1.050 382 T CA 2.127 64.328 62.100 0.167 0.000 1.137 382 T CB -0.102 68.827 68.868 0.103 0.000 0.860 382 T HN 0.590 nan 8.240 nan 0.000 0.468 383 E N 1.241 121.681 120.200 0.399 0.000 2.511 383 E HA 0.082 4.432 4.350 0.000 0.000 0.196 383 E C 0.848 177.661 176.600 0.355 0.000 1.066 383 E CA 0.075 56.740 56.400 0.441 0.000 0.871 383 E CB 0.148 30.188 29.700 0.566 0.000 0.863 383 E HN 0.608 nan 8.360 nan 0.000 0.520 384 S N -0.688 115.115 115.700 0.172 0.000 2.715 384 S HA 0.402 4.872 4.470 0.000 0.000 0.307 384 S C 0.658 175.326 174.600 0.113 0.000 1.119 384 S CA -0.937 57.290 58.200 0.045 0.000 0.937 384 S CB 1.979 64.885 63.200 -0.490 0.000 1.150 384 S HN -0.069 nan 8.310 nan 0.000 0.521 385 R N 0.204 120.772 120.500 0.113 0.000 2.152 385 R HA 0.008 4.348 4.340 0.000 0.000 0.232 385 R C 0.028 176.300 176.300 -0.048 0.000 1.117 385 R CA 1.304 57.393 56.100 -0.019 0.000 0.981 385 R CB -0.368 29.926 30.300 -0.010 0.000 0.870 385 R HN 0.624 nan 8.270 nan 0.000 0.451 386 D N 1.016 121.384 120.400 -0.053 0.000 2.352 386 D HA 0.066 4.706 4.640 0.000 0.000 0.236 386 D C -0.246 176.050 176.300 -0.007 0.000 1.148 386 D CA 0.120 54.096 54.000 -0.039 0.000 0.844 386 D CB 0.138 40.908 40.800 -0.049 0.000 0.933 386 D HN 0.140 nan 8.370 nan 0.000 0.507 387 A N 1.833 124.655 122.820 0.004 0.000 2.524 387 A HA -0.038 4.283 4.320 0.000 0.000 0.271 387 A C 1.071 178.681 177.584 0.044 0.000 1.097 387 A CA -0.071 51.992 52.037 0.044 0.000 0.791 387 A CB -0.092 18.945 19.000 0.061 0.000 1.028 387 A HN 0.122 nan 8.150 nan 0.000 0.518 388 D N 2.226 122.666 120.400 0.066 0.000 2.355 388 D HA 0.207 4.847 4.640 0.000 0.000 0.218 388 D C 1.110 177.426 176.300 0.027 0.000 1.004 388 D CA 0.626 54.661 54.000 0.059 0.000 0.880 388 D CB -0.318 40.548 40.800 0.111 0.000 0.911 388 D HN 1.143 nan 8.370 nan 0.000 0.528 389 G N 0.534 109.343 108.800 0.015 0.000 2.356 389 G HA2 -0.377 3.583 3.960 0.000 0.000 0.296 389 G HA3 -0.377 3.583 3.960 0.000 0.000 0.296 389 G C 0.967 175.812 174.900 -0.091 0.000 1.022 389 G CA 0.863 45.947 45.100 -0.026 0.000 0.961 389 G HN 0.347 nan 8.290 nan 0.000 0.510 390 K N -1.437 118.892 120.400 -0.119 0.000 2.240 390 K HA 0.320 4.640 4.320 0.000 0.000 0.202 390 K C 0.678 176.998 176.600 -0.467 0.000 1.053 390 K CA 0.722 56.829 56.287 -0.300 0.000 0.973 390 K CB 0.229 32.576 32.500 -0.254 0.000 0.924 390 K HN 0.539 nan 8.250 nan 0.000 0.477 391 W N 0.153 121.363 121.300 -0.149 0.000 2.736 391 W HA 0.508 5.168 4.660 0.000 0.000 0.335 391 W C -1.142 175.269 176.519 -0.180 0.000 1.059 391 W CA -1.121 56.125 57.345 -0.165 0.000 1.226 391 W CB 1.318 30.643 29.460 -0.225 0.000 1.416 391 W HN -0.210 nan 8.180 nan 0.000 0.505 392 L N 3.600 124.939 121.223 0.195 0.000 2.381 392 L HA 0.734 5.074 4.340 0.000 0.000 0.274 392 L C -1.304 175.625 176.870 0.098 0.000 0.988 392 L CA -0.780 54.074 54.840 0.023 0.000 0.824 392 L CB 1.630 43.609 42.059 -0.132 0.000 1.263 392 L HN 0.193 nan 8.230 nan 0.000 0.410 393 V N 5.616 125.583 119.914 0.089 0.000 2.417 393 V HA 0.582 4.702 4.120 0.000 0.000 0.291 393 V C -0.573 175.579 176.094 0.097 0.000 1.024 393 V CA -0.661 61.705 62.300 0.110 0.000 0.861 393 V CB 1.931 33.810 31.823 0.092 0.000 0.985 393 V HN 0.513 nan 8.190 nan 0.000 0.436 394 V N 6.491 126.473 119.914 0.113 0.000 2.378 394 V HA 0.437 4.557 4.120 0.000 0.000 0.288 394 V C -0.520 175.645 176.094 0.120 0.000 1.016 394 V CA -0.507 61.861 62.300 0.113 0.000 0.840 394 V CB 1.567 33.453 31.823 0.105 0.000 0.994 394 V HN 0.654 nan 8.190 nan 0.000 0.431 395 L N 4.646 125.936 121.223 0.111 0.000 2.287 395 L HA 0.439 4.779 4.340 0.000 0.000 0.280 395 L C 0.665 177.601 176.870 0.110 0.000 1.055 395 L CA 0.623 55.529 54.840 0.111 0.000 0.863 395 L CB 0.861 42.951 42.059 0.053 0.000 1.245 395 L HN 0.547 nan 8.230 nan 0.000 0.432 396 S N 1.698 117.459 115.700 0.103 0.000 2.617 396 S HA 0.324 4.794 4.470 0.000 0.000 0.269 396 S C 1.115 175.737 174.600 0.036 0.000 1.292 396 S CA -0.717 57.526 58.200 0.072 0.000 1.010 396 S CB 1.120 64.357 63.200 0.062 0.000 0.944 396 S HN 0.417 nan 8.310 nan 0.000 0.536 397 K N 0.415 120.775 120.400 -0.067 0.000 2.379 397 K HA 0.249 4.569 4.320 0.000 0.000 0.194 397 K C -0.618 175.796 176.600 -0.310 0.000 1.031 397 K CA 0.543 56.689 56.287 -0.235 0.000 1.037 397 K CB 0.020 32.300 32.500 -0.368 0.000 0.824 397 K HN 0.412 nan 8.250 nan 0.000 0.516 398 F N -0.065 119.955 119.950 0.117 0.000 2.563 398 F HA 0.187 4.714 4.527 0.000 0.000 0.316 398 F C 1.252 177.183 175.800 0.218 0.000 1.076 398 F CA -1.209 56.855 58.000 0.106 0.000 0.921 398 F CB 1.953 40.975 39.000 0.036 0.000 1.209 398 F HN -0.162 nan 8.300 nan 0.000 0.462 399 S N -0.053 115.910 115.700 0.437 0.000 2.554 399 S HA 0.216 4.686 4.470 0.000 0.000 0.227 399 S C 0.961 175.776 174.600 0.360 0.000 1.050 399 S CA 0.118 58.570 58.200 0.421 0.000 0.927 399 S CB 0.054 63.562 63.200 0.513 0.000 0.859 399 S HN 0.680 nan 8.310 nan 0.000 0.494 400 K N 1.649 122.180 120.400 0.219 0.000 3.138 400 K HA -0.292 4.028 4.320 0.000 0.000 0.187 400 K C 0.560 177.251 176.600 0.152 0.000 0.767 400 K CA 2.348 58.659 56.287 0.041 0.000 0.521 400 K CB -1.550 30.719 32.500 -0.386 0.000 0.757 400 K HN 0.630 nan 8.250 nan 0.000 0.792 401 D N 0.671 121.110 120.400 0.065 0.000 2.349 401 D HA 0.004 4.644 4.640 0.000 0.000 0.214 401 D C 1.315 177.604 176.300 -0.018 0.000 1.063 401 D CA 0.282 54.309 54.000 0.044 0.000 0.847 401 D CB 0.042 40.852 40.800 0.017 0.000 0.933 401 D HN 0.211 nan 8.370 nan 0.000 0.513 402 R N -0.267 120.173 120.500 -0.100 0.000 2.127 402 R HA 0.011 4.351 4.340 0.000 0.000 0.238 402 R C 0.099 175.934 176.300 -0.774 0.000 1.134 402 R CA 0.821 56.613 56.100 -0.513 0.000 0.975 402 R CB -0.249 29.555 30.300 -0.828 0.000 0.865 402 R HN 0.259 nan 8.270 nan 0.000 0.447 403 F N -0.947 119.051 119.950 0.078 0.000 2.679 403 F HA 0.392 4.919 4.527 0.000 0.000 0.341 403 F C 0.586 176.402 175.800 0.027 0.000 1.095 403 F CA -1.311 56.715 58.000 0.042 0.000 1.004 403 F CB 0.239 39.265 39.000 0.042 0.000 1.388 403 F HN -0.324 nan 8.300 nan 0.000 0.505 404 L N 3.277 124.635 121.223 0.225 0.000 2.483 404 L HA 0.183 4.523 4.340 0.000 0.000 0.276 404 L C -1.935 174.975 176.870 0.066 0.000 1.213 404 L CA -1.553 53.350 54.840 0.104 0.000 0.843 404 L CB 0.008 42.111 42.059 0.073 0.000 1.107 404 L HN 0.302 nan 8.230 nan 0.000 0.487 405 P HA 0.025 nan 4.420 nan 0.000 0.271 405 P C -0.140 177.130 177.300 -0.050 0.000 1.216 405 P CA -0.059 63.012 63.100 -0.048 0.000 0.771 405 P CB 1.214 32.890 31.700 -0.040 0.000 0.864 406 V N -1.066 118.789 119.914 -0.098 0.000 3.070 406 V HA 0.641 4.761 4.120 0.000 0.000 0.355 406 V C 0.328 176.388 176.094 -0.057 0.000 1.400 406 V CA 0.207 62.475 62.300 -0.053 0.000 1.170 406 V CB -0.161 31.651 31.823 -0.019 0.000 1.169 406 V HN 0.977 nan 8.190 nan 0.000 0.554 407 G N 0.995 109.741 108.800 -0.090 0.000 2.525 407 G HA2 -0.017 3.943 3.960 0.000 0.000 0.685 407 G HA3 -0.017 3.943 3.960 0.000 0.000 0.685 407 G C -1.788 173.083 174.900 -0.049 0.000 1.290 407 G CA -0.140 44.933 45.100 -0.045 0.000 0.915 407 G HN 0.221 nan 8.290 nan 0.000 0.548 408 P HA -0.004 nan 4.420 nan 0.000 0.216 408 P C 1.207 178.658 177.300 0.251 0.000 1.150 408 P CA 0.703 63.882 63.100 0.131 0.000 0.843 408 P CB 0.167 31.925 31.700 0.097 0.000 0.787 409 L N 0.556 121.884 121.223 0.174 0.000 2.278 409 L HA 0.144 4.485 4.340 0.000 0.000 0.287 409 L C 0.195 177.199 176.870 0.223 0.000 1.072 409 L CA -0.205 54.764 54.840 0.215 0.000 0.819 409 L CB 0.118 42.262 42.059 0.143 0.000 1.176 409 L HN 0.153 nan 8.230 nan 0.000 0.435 410 H N 4.989 124.128 119.070 0.114 0.000 2.502 410 H HA 0.453 5.009 4.556 0.000 0.000 0.338 410 H C -2.157 173.259 175.328 0.146 0.000 1.155 410 H CA -1.903 54.233 56.048 0.146 0.000 1.237 410 H CB 1.736 31.601 29.762 0.172 0.000 1.534 410 H HN 0.488 nan 8.280 nan 0.000 0.523 411 P HA 0.061 nan 4.420 nan 0.000 0.276 411 P C -0.309 177.134 177.300 0.237 0.000 1.261 411 P CA -0.525 62.689 63.100 0.190 0.000 0.800 411 P CB 1.422 33.174 31.700 0.087 0.000 1.066 412 E N 0.433 120.731 120.200 0.163 0.000 2.359 412 E HA 0.271 4.621 4.350 0.000 0.000 0.255 412 E C -0.128 176.633 176.600 0.267 0.000 1.191 412 E CA -0.365 56.143 56.400 0.181 0.000 0.952 412 E CB 0.067 29.828 29.700 0.103 0.000 1.152 412 E HN 0.377 nan 8.360 nan 0.000 0.496 413 N N 1.188 120.051 118.700 0.272 0.000 2.549 413 N HA 0.132 4.872 4.740 0.000 0.000 0.281 413 N C -1.881 173.769 175.510 0.234 0.000 1.084 413 N CA -0.366 52.885 53.050 0.335 0.000 0.862 413 N CB 0.660 39.347 38.487 0.334 0.000 1.333 413 N HN 0.102 nan 8.380 nan 0.000 0.523 414 D N 2.308 122.860 120.400 0.254 0.000 2.329 414 D HA 0.222 4.862 4.640 0.000 0.000 0.232 414 D C -0.216 176.229 176.300 0.241 0.000 1.088 414 D CA -0.030 54.131 54.000 0.268 0.000 0.835 414 D CB 1.312 42.376 40.800 0.440 0.000 1.078 414 D HN 0.487 nan 8.370 nan 0.000 0.495 415 Q N 1.081 120.991 119.800 0.182 0.000 2.256 415 Q HA 0.472 4.812 4.340 0.000 0.000 0.257 415 Q C -0.547 175.546 176.000 0.155 0.000 0.936 415 Q CA -1.059 54.834 55.803 0.149 0.000 0.903 415 Q CB 2.489 31.278 28.738 0.084 0.000 1.263 415 Q HN 0.287 nan 8.270 nan 0.000 0.440 416 L N 3.454 124.767 121.223 0.150 0.000 2.276 416 L HA 0.469 4.809 4.340 0.000 0.000 0.286 416 L C -1.282 175.691 176.870 0.171 0.000 1.061 416 L CA 0.047 54.949 54.840 0.102 0.000 0.807 416 L CB 0.704 42.722 42.059 -0.068 0.000 1.177 416 L HN 0.555 nan 8.230 nan 0.000 0.429 417 I N 4.392 125.101 120.570 0.231 0.000 2.436 417 I HA 0.268 4.439 4.170 0.000 0.000 0.289 417 I C -0.601 175.711 176.117 0.325 0.000 1.010 417 I CA -0.730 60.712 61.300 0.237 0.000 1.098 417 I CB 1.777 39.858 38.000 0.134 0.000 1.266 417 I HN 0.516 nan 8.210 nan 0.000 0.434 418 D N 7.327 127.882 120.400 0.258 0.000 2.339 418 D HA 0.201 4.841 4.640 0.000 0.000 0.256 418 D C 0.469 176.731 176.300 -0.063 0.000 1.214 418 D CA 0.028 54.025 54.000 -0.005 0.000 0.877 418 D CB 1.041 41.796 40.800 -0.075 0.000 1.111 418 D HN 0.561 nan 8.370 nan 0.000 0.478 419 I N 0.953 121.434 120.570 -0.149 0.000 3.936 419 I HA 0.107 4.277 4.170 0.000 0.000 0.330 419 I C 1.545 177.599 176.117 -0.106 0.000 1.509 419 I CA -0.482 60.757 61.300 -0.102 0.000 1.126 419 I CB 0.305 38.173 38.000 -0.219 0.000 1.115 419 I HN 0.133 nan 8.210 nan 0.000 0.424 420 S N 0.717 116.303 115.700 -0.188 0.000 2.423 420 S HA 0.127 4.597 4.470 0.000 0.000 0.231 420 S C 1.190 175.745 174.600 -0.075 0.000 1.014 420 S CA 0.571 58.677 58.200 -0.157 0.000 0.965 420 S CB -0.668 62.392 63.200 -0.232 0.000 0.785 420 S HN 0.575 nan 8.310 nan 0.000 0.495 421 G N 0.177 108.945 108.800 -0.053 0.000 2.671 421 G HA2 0.463 4.423 3.960 0.000 0.000 0.275 421 G HA3 0.463 4.423 3.960 0.000 0.000 0.275 421 G C 0.105 175.017 174.900 0.019 0.000 1.368 421 G CA -0.330 44.760 45.100 -0.017 0.000 1.044 421 G HN 0.278 nan 8.290 nan 0.000 0.543 422 E N -1.163 119.051 120.200 0.022 0.000 2.285 422 E HA -0.006 4.344 4.350 0.000 0.000 0.194 422 E C 0.559 177.188 176.600 0.048 0.000 0.997 422 E CA 0.307 56.728 56.400 0.035 0.000 0.845 422 E CB 0.161 29.875 29.700 0.024 0.000 0.782 422 E HN 0.459 nan 8.360 nan 0.000 0.491 423 E N 0.574 120.800 120.200 0.044 0.000 2.183 423 E HA 0.214 4.564 4.350 0.000 0.000 0.271 423 E C -0.818 175.822 176.600 0.067 0.000 0.919 423 E CA -0.554 55.878 56.400 0.053 0.000 0.781 423 E CB 1.089 30.812 29.700 0.039 0.000 1.140 423 E HN 0.071 nan 8.360 nan 0.000 0.402 424 M N 3.442 123.100 119.600 0.095 0.000 2.200 424 M HA 0.226 4.706 4.480 0.000 0.000 0.355 424 M C -0.443 175.905 176.300 0.079 0.000 1.283 424 M CA 0.512 55.876 55.300 0.106 0.000 1.124 424 M CB 0.700 33.394 32.600 0.156 0.000 1.625 424 M HN 0.176 nan 8.290 nan 0.000 0.463 425 K N 3.056 123.501 120.400 0.076 0.000 2.545 425 K HA 0.402 4.722 4.320 0.000 0.000 0.252 425 K C -1.315 175.346 176.600 0.102 0.000 0.948 425 K CA -0.883 55.450 56.287 0.076 0.000 0.827 425 K CB 2.129 34.667 32.500 0.063 0.000 1.128 425 K HN 0.446 nan 8.250 nan 0.000 0.429 426 L N 3.764 125.040 121.223 0.088 0.000 2.499 426 L HA 0.011 4.351 4.340 0.000 0.000 0.273 426 L C 0.194 177.133 176.870 0.116 0.000 1.195 426 L CA 0.803 55.699 54.840 0.094 0.000 0.882 426 L CB 0.866 42.956 42.059 0.053 0.000 1.133 426 L HN 0.643 nan 8.230 nan 0.000 0.483 427 V N 3.985 123.990 119.914 0.151 0.000 3.250 427 V HA 0.235 4.355 4.120 0.000 0.000 0.240 427 V C 0.145 176.351 176.094 0.187 0.000 1.275 427 V CA 0.169 62.571 62.300 0.170 0.000 1.206 427 V CB -0.084 31.879 31.823 0.232 0.000 0.976 427 V HN 0.879 nan 8.190 nan 0.000 0.467 428 H N 0.330 119.427 119.070 0.047 0.000 3.029 428 H HA 0.398 4.954 4.556 0.000 0.000 0.358 428 H C -1.917 173.450 175.328 0.065 0.000 1.129 428 H CA -0.444 55.628 56.048 0.039 0.000 1.230 428 H CB 2.423 32.174 29.762 -0.017 0.000 1.827 428 H HN 0.136 nan 8.280 nan 0.000 0.530 429 D N 2.507 122.622 120.400 -0.474 0.000 2.373 429 D HA 0.302 4.942 4.640 0.000 0.000 0.227 429 D C 0.107 176.324 176.300 -0.137 0.000 1.091 429 D CA -0.045 53.866 54.000 -0.147 0.000 0.840 429 D CB 1.400 42.166 40.800 -0.056 0.000 1.060 429 D HN 0.640 nan 8.370 nan 0.000 0.502 430 G N 3.232 112.120 108.800 0.146 0.000 2.428 430 G HA2 0.417 4.377 3.960 0.000 0.000 0.320 430 G HA3 0.417 4.377 3.960 0.000 0.000 0.320 430 G C -2.527 172.392 174.900 0.032 0.000 1.098 430 G CA -1.320 43.871 45.100 0.151 0.000 0.984 430 G HN 0.186 nan 8.290 nan 0.000 0.444 431 P HA 0.257 nan 4.420 nan 0.000 0.271 431 P C -0.404 176.755 177.300 -0.237 0.000 1.216 431 P CA 0.118 62.829 63.100 -0.649 0.000 0.771 431 P CB 1.565 32.484 31.700 -1.301 0.000 0.864 432 T N 2.656 117.163 114.554 -0.078 0.000 2.916 432 T HA 0.295 4.645 4.350 0.000 0.000 0.305 432 T C -0.969 173.784 174.700 0.087 0.000 1.119 432 T CA -0.247 61.860 62.100 0.013 0.000 1.008 432 T CB 1.138 70.057 68.868 0.085 0.000 1.129 432 T HN 0.282 nan 8.240 nan 0.000 0.480 433 Y N 2.135 122.414 120.300 -0.034 0.000 2.392 433 Y HA 0.497 5.047 4.550 0.000 0.000 0.323 433 Y C 0.687 176.571 175.900 -0.027 0.000 1.291 433 Y CA -0.175 57.910 58.100 -0.025 0.000 1.345 433 Y CB 0.531 38.966 38.460 -0.041 0.000 1.320 433 Y HN 1.027 nan 8.280 nan 0.000 0.518 434 A N 3.646 125.951 122.820 -0.859 0.000 1.999 434 A HA -0.300 4.020 4.320 0.000 0.000 0.261 434 A C 0.481 177.870 177.584 -0.325 0.000 1.316 434 A CA 1.249 52.860 52.037 -0.711 0.000 0.752 434 A CB -2.059 16.555 19.000 -0.643 0.000 1.166 434 A HN 0.880 nan 8.150 nan 0.000 0.311 435 E N -0.350 119.742 120.200 -0.180 0.000 1.173 435 E HA -0.201 4.149 4.350 0.000 0.000 0.264 435 E C -1.764 174.751 176.600 -0.141 0.000 1.053 435 E CA 0.675 57.011 56.400 -0.105 0.000 0.899 435 E CB -0.133 29.551 29.700 -0.027 0.000 0.855 435 E HN 0.626 nan 8.360 nan 0.000 0.297 436 P HA 0.073 nan 4.420 nan 0.000 0.277 436 P C -0.186 177.022 177.300 -0.154 0.000 1.240 436 P CA -0.141 62.959 63.100 0.000 0.000 0.798 436 P CB 1.027 32.845 31.700 0.196 0.000 0.979 437 H N -0.267 118.749 119.070 -0.090 0.000 2.429 437 H HA 0.176 4.732 4.556 0.000 0.000 0.303 437 H C 0.090 175.281 175.328 -0.227 0.000 1.201 437 H CA 0.562 56.592 56.048 -0.030 0.000 1.776 437 H CB 0.007 29.753 29.762 -0.027 0.000 1.505 437 H HN 0.438 nan 8.280 nan 0.000 0.631 438 D N 0.211 120.372 120.400 -0.398 0.000 2.384 438 D HA 0.346 4.986 4.640 0.000 0.000 0.250 438 D C -0.384 175.573 176.300 -0.571 0.000 1.029 438 D CA -0.415 53.175 54.000 -0.683 0.000 0.990 438 D CB 1.834 42.089 40.800 -0.909 0.000 1.175 438 D HN 0.477 nan 8.370 nan 0.000 0.532 439 C N 0.401 119.286 119.300 -0.692 0.000 3.288 439 C HA 0.828 5.288 4.460 0.000 0.000 0.318 439 C C -0.959 173.475 174.990 -0.927 0.000 1.356 439 C CA -0.966 57.572 59.018 -0.801 0.000 1.359 439 C CB 0.142 27.046 27.740 -1.393 0.000 1.688 439 C HN 0.625 nan 8.230 nan 0.000 0.467 440 I N 1.632 121.839 120.570 -0.605 0.000 2.499 440 I HA 0.627 4.797 4.170 0.000 0.000 0.288 440 I C -1.208 174.876 176.117 -0.055 0.000 1.048 440 I CA -0.906 60.079 61.300 -0.526 0.000 1.062 440 I CB 1.391 39.219 38.000 -0.286 0.000 1.238 440 I HN 0.786 nan 8.210 nan 0.000 0.426 441 L N 7.776 129.111 121.223 0.186 0.000 2.325 441 L HA 0.718 5.059 4.340 0.000 0.000 0.279 441 L C -0.603 176.544 176.870 0.462 0.000 1.054 441 L CA -0.876 54.157 54.840 0.322 0.000 0.804 441 L CB 1.651 43.875 42.059 0.275 0.000 1.200 441 L HN 0.467 nan 8.230 nan 0.000 0.436 442 V N 0.042 120.263 119.914 0.511 0.000 2.971 442 V HA 0.552 4.672 4.120 0.000 0.000 0.309 442 V C -0.291 176.129 176.094 0.543 0.000 1.130 442 V CA -1.155 61.489 62.300 0.574 0.000 0.964 442 V CB 1.869 33.976 31.823 0.474 0.000 1.029 442 V HN 0.704 nan 8.190 nan 0.000 0.427 443 R N 1.458 122.198 120.500 0.399 0.000 2.694 443 R HA 0.266 4.607 4.340 0.000 0.000 0.268 443 R C 1.546 177.915 176.300 0.116 0.000 1.061 443 R CA 0.110 56.254 56.100 0.073 0.000 1.133 443 R CB 0.566 30.870 30.300 0.008 0.000 1.020 443 R HN 0.901 nan 8.270 nan 0.000 0.475 444 R N 1.633 122.090 120.500 -0.072 0.000 2.139 444 R HA -0.193 4.148 4.340 0.000 0.000 0.243 444 R C 0.687 177.051 176.300 0.106 0.000 1.145 444 R CA 2.467 58.527 56.100 -0.065 0.000 0.976 444 R CB -0.104 30.082 30.300 -0.190 0.000 0.866 444 R HN 0.735 nan 8.270 nan 0.000 0.449 445 D N -1.035 119.402 120.400 0.061 0.000 2.340 445 D HA -0.084 4.556 4.640 0.000 0.000 0.220 445 D C 1.007 177.371 176.300 0.106 0.000 1.039 445 D CA 0.304 54.347 54.000 0.072 0.000 0.866 445 D CB 0.149 40.965 40.800 0.027 0.000 0.913 445 D HN 0.369 nan 8.370 nan 0.000 0.523 446 Q N -0.198 119.700 119.800 0.164 0.000 2.360 446 Q HA 0.164 4.504 4.340 0.000 0.000 0.202 446 Q C -0.055 176.034 176.000 0.148 0.000 0.915 446 Q CA 0.175 56.080 55.803 0.171 0.000 0.943 446 Q CB 0.963 29.853 28.738 0.253 0.000 1.064 446 Q HN 0.362 nan 8.270 nan 0.000 0.511 447 I N 1.298 121.966 120.570 0.164 0.000 2.436 447 I HA 0.281 4.451 4.170 0.000 0.000 0.289 447 I C -0.438 175.712 176.117 0.054 0.000 1.010 447 I CA -0.561 60.783 61.300 0.074 0.000 1.098 447 I CB 1.773 39.758 38.000 -0.025 0.000 1.266 447 I HN -0.108 nan 8.210 nan 0.000 0.434 448 K N 4.675 125.070 120.400 -0.010 0.000 2.404 448 K HA 0.435 4.755 4.320 0.000 0.000 0.257 448 K C -0.364 176.204 176.600 -0.053 0.000 1.026 448 K CA -0.403 55.874 56.287 -0.016 0.000 0.951 448 K CB 1.545 34.029 32.500 -0.026 0.000 1.203 448 K HN 0.464 nan 8.250 nan 0.000 0.446 449 T N 2.587 117.118 114.554 -0.039 0.000 2.882 449 T HA 0.225 4.575 4.350 0.000 0.000 0.287 449 T C 0.007 174.663 174.700 -0.072 0.000 0.992 449 T CA -0.519 61.540 62.100 -0.068 0.000 1.076 449 T CB 0.899 69.742 68.868 -0.041 0.000 0.961 449 T HN 0.276 nan 8.240 nan 0.000 0.490 450 K N 1.906 122.236 120.400 -0.115 0.000 2.098 450 K HA 0.379 4.700 4.320 0.000 0.000 0.261 450 K C 0.539 177.064 176.600 -0.126 0.000 0.987 450 K CA -0.780 55.431 56.287 -0.127 0.000 0.916 450 K CB 1.073 33.461 32.500 -0.188 0.000 1.039 450 K HN 0.238 nan 8.250 nan 0.000 0.455 451 K N 0.954 121.299 120.400 -0.093 0.000 2.335 451 K HA 0.224 4.544 4.320 0.000 0.000 0.195 451 K C 0.369 176.930 176.600 -0.065 0.000 1.058 451 K CA 0.401 56.648 56.287 -0.067 0.000 0.988 451 K CB 0.334 32.817 32.500 -0.029 0.000 0.880 451 K HN 0.628 nan 8.250 nan 0.000 0.513 452 I N -3.295 117.235 120.570 -0.067 0.000 2.969 452 I HA 0.444 4.614 4.170 0.000 0.000 0.307 452 I C -0.893 175.211 176.117 -0.022 0.000 1.149 452 I CA -1.409 59.895 61.300 0.006 0.000 1.008 452 I CB 1.517 39.552 38.000 0.059 0.000 1.232 452 I HN -0.258 nan 8.210 nan 0.000 0.435 453 Y N 1.307 121.663 120.300 0.093 0.000 2.300 453 Y HA 0.374 4.924 4.550 0.000 0.000 0.328 453 Y C 0.461 176.448 175.900 0.145 0.000 1.270 453 Y CA -0.099 58.088 58.100 0.145 0.000 1.352 453 Y CB 0.735 39.373 38.460 0.298 0.000 1.286 453 Y HN 0.434 nan 8.280 nan 0.000 0.536 454 E N 1.569 121.953 120.200 0.308 0.000 2.191 454 E HA 0.221 4.572 4.350 0.000 0.000 0.278 454 E C 0.378 177.178 176.600 0.333 0.000 0.972 454 E CA -0.683 55.847 56.400 0.216 0.000 0.804 454 E CB 1.285 31.052 29.700 0.112 0.000 1.110 454 E HN 0.541 nan 8.360 nan 0.000 0.394 455 R N 1.311 121.979 120.500 0.280 0.000 2.377 455 R HA -0.119 4.221 4.340 0.000 0.000 0.207 455 R C 0.987 177.497 176.300 0.350 0.000 1.075 455 R CA 0.686 56.988 56.100 0.337 0.000 1.035 455 R CB -0.641 29.759 30.300 0.168 0.000 0.857 455 R HN 0.639 nan 8.270 nan 0.000 0.475 456 N N -0.707 118.117 118.700 0.207 0.000 2.204 456 N HA -0.015 4.725 4.740 0.000 0.000 0.219 456 N C -0.253 175.256 175.510 -0.002 0.000 1.151 456 N CA -0.445 52.674 53.050 0.115 0.000 0.867 456 N CB 0.393 38.922 38.487 0.070 0.000 1.043 456 N HN -0.161 nan 8.380 nan 0.000 0.516 457 D N 1.885 122.218 120.400 -0.112 0.000 2.458 457 D HA 0.026 4.666 4.640 0.000 0.000 0.243 457 D C -1.366 174.678 176.300 -0.427 0.000 1.146 457 D CA -1.329 52.498 54.000 -0.288 0.000 0.877 457 D CB 1.473 42.073 40.800 -0.334 0.000 1.176 457 D HN 0.112 nan 8.370 nan 0.000 0.461 458 P HA -0.127 nan 4.420 nan 0.000 0.225 458 P C 0.917 178.182 177.300 -0.057 0.000 1.148 458 P CA 0.588 63.631 63.100 -0.094 0.000 0.779 458 P CB -0.030 31.658 31.700 -0.021 0.000 0.780 459 Y N 0.678 120.799 120.300 -0.299 0.000 2.574 459 Y HA -0.050 4.500 4.550 0.000 0.000 0.294 459 Y C 0.720 176.554 175.900 -0.110 0.000 1.142 459 Y CA 0.412 58.411 58.100 -0.169 0.000 1.314 459 Y CB -0.623 37.795 38.460 -0.070 0.000 0.991 459 Y HN -0.024 nan 8.280 nan 0.000 0.555 460 F N -3.844 116.119 119.950 0.022 0.000 2.608 460 F HA 0.663 5.190 4.527 0.000 0.000 0.383 460 F C 0.876 176.674 175.800 -0.003 0.000 1.371 460 F CA -0.782 57.169 58.000 -0.082 0.000 1.123 460 F CB -0.981 37.928 39.000 -0.151 0.000 1.207 460 F HN -0.162 nan 8.300 nan 0.000 0.512 461 A N 0.761 123.652 122.820 0.118 0.000 1.929 461 A HA -0.055 4.265 4.320 0.000 0.000 0.216 461 A C 2.371 180.028 177.584 0.121 0.000 1.176 461 A CA 1.926 54.034 52.037 0.118 0.000 0.628 461 A CB -0.977 18.051 19.000 0.047 0.000 0.816 461 A HN 0.560 nan 8.150 nan 0.000 0.444 462 S N -0.596 115.161 115.700 0.096 0.000 2.419 462 S HA -0.204 4.266 4.470 0.000 0.000 0.233 462 S C 1.889 176.569 174.600 0.133 0.000 1.016 462 S CA 1.410 59.660 58.200 0.083 0.000 0.974 462 S CB -1.302 61.925 63.200 0.044 0.000 0.786 462 S HN 0.585 nan 8.310 nan 0.000 0.492 463 C N 3.141 122.550 119.300 0.182 0.000 2.473 463 C HA 0.016 4.476 4.460 0.000 0.000 0.279 463 C C 3.011 178.123 174.990 0.204 0.000 1.250 463 C CA 0.968 60.163 59.018 0.294 0.000 1.713 463 C CB -1.230 26.674 27.740 0.274 0.000 2.066 463 C HN 0.804 nan 8.230 nan 0.000 0.474 464 R N 2.180 122.779 120.500 0.165 0.000 2.193 464 R HA -0.006 4.334 4.340 0.000 0.000 0.229 464 R C 1.928 178.267 176.300 0.065 0.000 1.110 464 R CA 1.636 57.794 56.100 0.098 0.000 0.988 464 R CB -0.547 29.824 30.300 0.118 0.000 0.871 464 R HN 0.450 nan 8.270 nan 0.000 0.458 465 A N 1.080 123.949 122.820 0.080 0.000 1.929 465 A HA -0.151 4.169 4.320 0.000 0.000 0.216 465 A C 2.144 179.753 177.584 0.041 0.000 1.176 465 A CA 1.236 53.304 52.037 0.052 0.000 0.628 465 A CB -0.256 18.777 19.000 0.054 0.000 0.816 465 A HN 0.360 nan 8.150 nan 0.000 0.444 466 Q N -0.222 119.619 119.800 0.068 0.000 2.245 466 Q HA 0.183 4.523 4.340 0.000 0.000 0.201 466 Q C 1.888 177.899 176.000 0.019 0.000 0.955 466 Q CA 1.544 57.384 55.803 0.061 0.000 0.870 466 Q CB -0.520 28.294 28.738 0.126 0.000 0.945 466 Q HN 0.511 nan 8.270 nan 0.000 0.461 467 A N 0.097 122.916 122.820 -0.002 0.000 1.897 467 A HA -0.142 4.178 4.320 0.000 0.000 0.215 467 A C 2.007 179.500 177.584 -0.152 0.000 1.181 467 A CA 1.598 53.557 52.037 -0.131 0.000 0.620 467 A CB -0.614 18.320 19.000 -0.110 0.000 0.821 467 A HN 0.424 nan 8.150 nan 0.000 0.443 468 E N 0.630 120.785 120.200 -0.075 0.000 2.058 468 E HA -0.182 4.168 4.350 0.000 0.000 0.194 468 E C 1.875 178.434 176.600 -0.068 0.000 0.997 468 E CA 1.908 58.269 56.400 -0.066 0.000 0.801 468 E CB -0.268 29.414 29.700 -0.029 0.000 0.746 468 E HN 0.590 nan 8.360 nan 0.000 0.450 469 K N -0.145 120.227 120.400 -0.048 0.000 2.209 469 K HA -0.117 4.203 4.320 0.000 0.000 0.204 469 K C 1.006 177.568 176.600 -0.062 0.000 1.048 469 K CA 1.260 57.522 56.287 -0.041 0.000 0.940 469 K CB 0.015 32.505 32.500 -0.018 0.000 0.729 469 K HN 0.160 nan 8.250 nan 0.000 0.451 470 D N -0.524 119.817 120.400 -0.099 0.000 2.339 470 D HA 0.047 4.687 4.640 0.000 0.000 0.217 470 D C 0.569 176.759 176.300 -0.182 0.000 1.050 470 D CA 0.426 54.342 54.000 -0.139 0.000 0.856 470 D CB 0.574 41.258 40.800 -0.193 0.000 0.922 470 D HN 0.298 nan 8.370 nan 0.000 0.518 471 G N 1.250 109.951 108.800 -0.164 0.000 2.314 471 G HA2 -0.189 3.771 3.960 0.000 0.000 0.292 471 G HA3 -0.189 3.771 3.960 0.000 0.000 0.292 471 G C 0.339 175.109 174.900 -0.217 0.000 1.059 471 G CA 0.605 45.612 45.100 -0.155 0.000 0.982 471 G HN 0.419 nan 8.290 nan 0.000 0.505 472 V N -3.215 116.517 119.914 -0.304 0.000 2.769 472 V HA 0.931 5.051 4.120 0.000 0.000 0.312 472 V C 0.204 176.129 176.094 -0.282 0.000 1.061 472 V CA -0.559 61.511 62.300 -0.383 0.000 0.931 472 V CB 2.291 33.656 31.823 -0.764 0.000 1.010 472 V HN 0.375 nan 8.190 nan 0.000 0.433 473 T N 5.053 119.474 114.554 -0.221 0.000 2.853 473 T HA 0.449 4.800 4.350 0.000 0.000 0.317 473 T C 1.212 175.826 174.700 -0.143 0.000 1.059 473 T CA -0.195 61.817 62.100 -0.147 0.000 0.954 473 T CB 0.835 69.640 68.868 -0.104 0.000 0.994 473 T HN 0.654 nan 8.240 nan 0.000 0.479 474 L N 2.038 123.184 121.223 -0.128 0.000 2.089 474 L HA -0.196 4.144 4.340 0.000 0.000 0.213 474 L C 2.328 179.146 176.870 -0.087 0.000 1.079 474 L CA 1.439 56.221 54.840 -0.096 0.000 0.758 474 L CB -0.277 41.730 42.059 -0.087 0.000 0.891 474 L HN 0.513 nan 8.230 nan 0.000 0.433 475 E N -0.602 119.551 120.200 -0.078 0.000 2.204 475 E HA -0.143 4.207 4.350 0.000 0.000 0.194 475 E C 2.072 178.639 176.600 -0.055 0.000 0.989 475 E CA 1.392 57.755 56.400 -0.062 0.000 0.824 475 E CB -0.013 29.662 29.700 -0.042 0.000 0.756 475 E HN 0.590 nan 8.360 nan 0.000 0.477 476 S N -1.380 114.283 115.700 -0.062 0.000 2.653 476 S HA 0.132 4.602 4.470 0.000 0.000 0.259 476 S C 0.313 174.875 174.600 -0.063 0.000 1.076 476 S CA -0.545 57.622 58.200 -0.055 0.000 1.051 476 S CB 0.266 63.437 63.200 -0.048 0.000 0.994 476 S HN -0.099 nan 8.310 nan 0.000 0.552 477 D N 3.041 123.387 120.400 -0.089 0.000 2.368 477 D HA 0.350 4.990 4.640 0.000 0.000 0.240 477 D C -0.288 175.964 176.300 -0.079 0.000 1.169 477 D CA 0.363 54.300 54.000 -0.105 0.000 0.906 477 D CB 0.223 40.916 40.800 -0.179 0.000 1.187 477 D HN 0.222 nan 8.370 nan 0.000 0.435 478 N N 1.461 120.119 118.700 -0.071 0.000 2.697 478 N HA 0.082 4.822 4.740 0.000 0.000 0.253 478 N C -0.811 174.671 175.510 -0.047 0.000 1.604 478 N CA -0.247 52.776 53.050 -0.044 0.000 0.772 478 N CB 0.911 39.384 38.487 -0.023 0.000 1.267 478 N HN 0.205 nan 8.380 nan 0.000 0.510 479 K N -0.238 120.126 120.400 -0.060 0.000 2.267 479 K HA 0.686 5.006 4.320 0.000 0.000 0.236 479 K C -0.179 176.412 176.600 -0.014 0.000 1.030 479 K CA -0.855 55.399 56.287 -0.055 0.000 0.930 479 K CB 1.920 34.349 32.500 -0.118 0.000 1.182 479 K HN -0.180 nan 8.250 nan 0.000 0.474 480 V N 2.381 122.291 119.914 -0.007 0.000 2.538 480 V HA 0.250 4.370 4.120 0.000 0.000 0.265 480 V C -0.729 175.377 176.094 0.021 0.000 0.977 480 V CA -0.544 61.762 62.300 0.009 0.000 0.852 480 V CB 0.548 32.390 31.823 0.032 0.000 1.058 480 V HN 0.585 nan 8.190 nan 0.000 0.462 481 I N 4.009 124.600 120.570 0.035 0.000 2.441 481 I HA 0.424 4.594 4.170 0.000 0.000 0.287 481 I C 0.563 176.693 176.117 0.022 0.000 1.049 481 I CA -0.131 61.181 61.300 0.020 0.000 1.381 481 I CB 0.867 38.882 38.000 0.025 0.000 1.409 481 I HN 0.409 nan 8.210 nan 0.000 0.523 482 R N 4.239 124.747 120.500 0.013 0.000 2.393 482 R HA 0.317 4.657 4.340 0.000 0.000 0.310 482 R C -0.868 175.436 176.300 0.005 0.000 0.968 482 R CA -0.692 55.415 56.100 0.013 0.000 0.867 482 R CB 1.544 31.854 30.300 0.016 0.000 1.124 482 R HN 0.462 nan 8.270 nan 0.000 0.450 483 D N 2.548 122.950 120.400 0.004 0.000 2.513 483 D HA 0.217 4.857 4.640 0.000 0.000 0.295 483 D C 0.777 177.077 176.300 -0.001 0.000 1.202 483 D CA 0.374 54.374 54.000 0.000 0.000 0.849 483 D CB 0.543 41.343 40.800 0.000 0.000 1.116 483 D HN 0.767 nan 8.370 nan 0.000 0.502 484 G N 3.306 112.106 108.800 0.001 0.000 2.557 484 G HA2 -0.377 3.583 3.960 0.000 0.000 0.292 484 G HA3 -0.377 3.583 3.960 0.000 0.000 0.292 484 G C 1.002 175.903 174.900 0.002 0.000 1.162 484 G CA 0.265 45.365 45.100 0.001 0.000 0.964 484 G HN 0.462 nan 8.290 nan 0.000 0.541 485 N N 1.902 120.602 118.700 -0.001 0.000 2.422 485 N HA 0.061 4.801 4.740 0.000 0.000 0.181 485 N C 0.658 176.162 175.510 -0.009 0.000 1.080 485 N CA 0.864 53.913 53.050 -0.001 0.000 0.893 485 N CB 0.227 38.713 38.487 -0.001 0.000 0.973 485 N HN 0.574 nan 8.380 nan 0.000 0.456 486 K N 0.819 121.211 120.400 -0.013 0.000 2.130 486 K HA 0.504 4.824 4.320 0.000 0.000 0.268 486 K C -0.655 175.933 176.600 -0.020 0.000 0.983 486 K CA -0.421 55.850 56.287 -0.027 0.000 0.893 486 K CB 2.504 34.989 32.500 -0.024 0.000 1.066 486 K HN -0.294 nan 8.250 nan 0.000 0.450 487 V N 3.463 123.354 119.914 -0.039 0.000 2.488 487 V HA 0.267 4.387 4.120 0.000 0.000 0.293 487 V C -0.668 175.392 176.094 -0.058 0.000 1.027 487 V CA -0.820 61.467 62.300 -0.022 0.000 0.862 487 V CB 1.409 33.240 31.823 0.013 0.000 1.008 487 V HN 0.681 nan 8.190 nan 0.000 0.428 488 R N 3.479 123.958 120.500 -0.035 0.000 2.215 488 R HA 0.603 4.943 4.340 0.000 0.000 0.337 488 R C -0.913 175.322 176.300 -0.107 0.000 1.010 488 R CA -0.469 55.583 56.100 -0.080 0.000 0.871 488 R CB 1.830 32.112 30.300 -0.030 0.000 1.134 488 R HN 0.502 nan 8.270 nan 0.000 0.477 489 V N 4.835 124.608 119.914 -0.236 0.000 2.407 489 V HA 0.240 4.360 4.120 0.000 0.000 0.278 489 V C -0.693 175.210 176.094 -0.319 0.000 1.037 489 V CA -0.593 61.532 62.300 -0.292 0.000 0.900 489 V CB 0.696 32.148 31.823 -0.619 0.000 0.983 489 V HN 0.554 nan 8.190 nan 0.000 0.459 490 Y N 5.003 125.145 120.300 -0.265 0.000 2.334 490 Y HA 0.663 5.213 4.550 0.000 0.000 0.336 490 Y C 0.295 176.065 175.900 -0.216 0.000 0.960 490 Y CA -0.470 57.486 58.100 -0.241 0.000 1.164 490 Y CB 1.468 39.765 38.460 -0.271 0.000 1.155 490 Y HN 0.505 nan 8.280 nan 0.000 0.478 491 M N 1.331 120.880 119.600 -0.085 0.000 2.821 491 M HA 0.591 5.071 4.480 0.000 0.000 0.304 491 M C -0.260 176.014 176.300 -0.043 0.000 1.233 491 M CA -0.748 54.508 55.300 -0.075 0.000 0.851 491 M CB 2.506 35.039 32.600 -0.111 0.000 1.723 491 M HN 0.549 nan 8.290 nan 0.000 0.493 492 T N 0.280 114.821 114.554 -0.021 0.000 2.906 492 T HA 0.731 5.082 4.350 0.000 0.000 0.295 492 T C -1.452 173.210 174.700 -0.063 0.000 1.075 492 T CA -0.558 61.514 62.100 -0.046 0.000 1.005 492 T CB 1.416 70.259 68.868 -0.042 0.000 1.136 492 T HN 0.794 nan 8.240 nan 0.000 0.498 493 S N 1.154 116.781 115.700 -0.123 0.000 2.540 493 S HA 0.870 5.341 4.470 0.000 0.000 0.275 493 S C -0.984 173.495 174.600 -0.202 0.000 1.123 493 S CA -0.607 57.439 58.200 -0.257 0.000 0.907 493 S CB 1.241 64.163 63.200 -0.464 0.000 1.081 493 S HN 1.388 nan 8.310 nan 0.000 0.476 494 V N -1.737 118.038 119.914 -0.231 0.000 3.177 494 V HA 0.930 5.051 4.120 0.000 0.000 0.287 494 V C 0.399 176.447 176.094 -0.077 0.000 1.465 494 V CA -0.552 61.703 62.300 -0.074 0.000 1.020 494 V CB 0.217 32.025 31.823 -0.025 0.000 1.152 494 V HN 2.820 nan 8.190 nan 0.000 0.448 495 A N 2.572 125.422 122.820 0.050 0.000 6.182 495 A HA -0.059 4.261 4.320 0.000 0.000 0.285 495 A C -1.752 175.791 177.584 -0.068 0.000 1.979 495 A CA 1.111 53.161 52.037 0.023 0.000 0.740 495 A CB -2.337 16.634 19.000 -0.048 0.000 1.172 495 A HN 1.504 nan 8.150 nan 0.000 0.388 496 P HA 0.225 nan 4.420 nan 0.000 0.235 496 P C -0.463 176.757 177.300 -0.133 0.000 1.725 496 P CA 0.678 63.675 63.100 -0.172 0.000 0.894 496 P CB -0.288 31.230 31.700 -0.303 0.000 1.704 497 Q N -0.156 119.540 119.800 -0.174 0.000 2.340 497 Q HA 0.363 4.703 4.340 0.000 0.000 0.276 497 Q C -1.068 174.836 176.000 -0.161 0.000 1.048 497 Q CA -0.759 54.990 55.803 -0.090 0.000 0.832 497 Q CB 1.711 30.433 28.738 -0.027 0.000 1.373 497 Q HN 0.075 nan 8.270 nan 0.000 0.409 498 Y N -0.756 119.540 120.300 -0.007 0.000 2.354 498 Y HA 0.357 4.908 4.550 0.000 0.000 0.322 498 Y C 1.487 177.388 175.900 0.002 0.000 1.253 498 Y CA -0.058 58.044 58.100 0.003 0.000 1.272 498 Y CB 0.909 39.442 38.460 0.121 0.000 1.255 498 Y HN 0.883 nan 8.280 nan 0.000 0.500 499 G N 1.435 110.317 108.800 0.136 0.000 3.210 499 G HA2 0.166 4.126 3.960 0.000 0.000 0.220 499 G HA3 0.166 4.126 3.960 0.000 0.000 0.220 499 G C -0.132 174.816 174.900 0.081 0.000 1.200 499 G CA 0.070 45.211 45.100 0.069 0.000 0.834 499 G HN 0.509 nan 8.290 nan 0.000 0.524 500 M N 0.114 119.800 119.600 0.143 0.000 2.323 500 M HA 0.218 4.699 4.480 0.000 0.000 0.278 500 M C -0.223 176.209 176.300 0.221 0.000 1.069 500 M CA -0.371 55.008 55.300 0.131 0.000 0.950 500 M CB 1.640 34.277 32.600 0.062 0.000 1.879 500 M HN 0.021 nan 8.290 nan 0.000 0.491 501 T N -0.860 113.803 114.554 0.182 0.000 3.252 501 T HA 0.391 4.741 4.350 0.000 0.000 0.286 501 T C -0.483 174.291 174.700 0.123 0.000 1.013 501 T CA -0.232 61.956 62.100 0.148 0.000 0.914 501 T CB -0.074 68.822 68.868 0.047 0.000 1.131 501 T HN 0.697 nan 8.240 nan 0.000 0.529 502 D N 0.410 120.967 120.400 0.263 0.000 2.747 502 D HA 0.380 5.020 4.640 0.000 0.000 0.218 502 D C -1.744 174.774 176.300 0.363 0.000 1.230 502 D CA -0.421 53.711 54.000 0.219 0.000 0.774 502 D CB 1.967 42.791 40.800 0.040 0.000 1.667 502 D HN 0.238 nan 8.370 nan 0.000 0.499 503 F N 0.194 120.184 119.950 0.066 0.000 2.688 503 F HA 0.582 5.109 4.527 0.000 0.000 0.308 503 F C -1.622 174.202 175.800 0.039 0.000 1.117 503 F CA -0.916 57.110 58.000 0.042 0.000 0.976 503 F CB 1.024 40.046 39.000 0.037 0.000 1.291 503 F HN 0.013 nan 8.300 nan 0.000 0.439 504 K N 2.426 122.827 120.400 0.001 0.000 2.207 504 K HA 0.843 5.163 4.320 0.000 0.000 0.255 504 K C -1.177 175.421 176.600 -0.003 0.000 0.941 504 K CA -1.098 55.138 56.287 -0.086 0.000 0.825 504 K CB 2.747 35.228 32.500 -0.032 0.000 1.119 504 K HN 0.735 nan 8.250 nan 0.000 0.430 505 V N -1.500 118.392 119.914 -0.036 0.000 3.159 505 V HA 0.527 4.647 4.120 0.000 0.000 0.308 505 V C -1.095 175.015 176.094 0.027 0.000 1.190 505 V CA -1.300 61.018 62.300 0.030 0.000 1.037 505 V CB 1.838 33.699 31.823 0.064 0.000 1.060 505 V HN 0.625 nan 8.190 nan 0.000 0.437 506 K N 0.893 121.317 120.400 0.040 0.000 2.123 506 K HA 0.429 4.749 4.320 0.000 0.000 0.259 506 K C -0.141 176.496 176.600 0.062 0.000 0.960 506 K CA -0.553 55.759 56.287 0.041 0.000 0.872 506 K CB 1.939 34.457 32.500 0.030 0.000 1.079 506 K HN 0.963 nan 8.250 nan 0.000 0.440 507 E N 0.681 120.923 120.200 0.069 0.000 2.608 507 E HA -0.138 4.212 4.350 0.000 0.000 0.259 507 E C 0.562 177.203 176.600 0.069 0.000 0.951 507 E CA 1.159 57.611 56.400 0.087 0.000 0.945 507 E CB 0.024 29.770 29.700 0.076 0.000 0.916 507 E HN 0.781 nan 8.360 nan 0.000 0.477 508 G N 3.703 112.551 108.800 0.079 0.000 2.176 508 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 508 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 508 G C -0.233 174.693 174.900 0.045 0.000 0.979 508 G CA 0.209 45.344 45.100 0.057 0.000 0.641 508 G HN 0.679 nan 8.290 nan 0.000 0.530 509 D N 0.554 120.983 120.400 0.048 0.000 2.414 509 D HA 0.421 5.061 4.640 0.000 0.000 0.242 509 D C 0.588 176.881 176.300 -0.010 0.000 1.129 509 D CA 0.137 54.149 54.000 0.020 0.000 0.885 509 D CB 0.760 41.577 40.800 0.027 0.000 1.198 509 D HN 0.375 nan 8.370 nan 0.000 0.437 510 E N 2.065 122.238 120.200 -0.046 0.000 1.924 510 E HA 0.215 4.565 4.350 0.000 0.000 0.261 510 E C -1.008 175.475 176.600 -0.194 0.000 1.088 510 E CA -0.595 55.745 56.400 -0.100 0.000 0.909 510 E CB 0.277 29.936 29.700 -0.068 0.000 1.112 510 E HN 0.137 nan 8.360 nan 0.000 0.425 511 V N 3.811 123.502 119.914 -0.372 0.000 2.555 511 V HA 0.160 4.280 4.120 0.000 0.000 0.286 511 V C 0.323 176.026 176.094 -0.651 0.000 1.044 511 V CA -0.092 61.890 62.300 -0.530 0.000 1.026 511 V CB 1.458 32.829 31.823 -0.753 0.000 0.981 511 V HN 0.593 nan 8.190 nan 0.000 0.480 512 T N 4.418 118.742 114.554 -0.383 0.000 2.892 512 T HA 0.403 4.753 4.350 0.000 0.000 0.311 512 T C -0.400 174.139 174.700 -0.269 0.000 1.033 512 T CA -0.314 61.598 62.100 -0.315 0.000 0.991 512 T CB 1.217 69.978 68.868 -0.179 0.000 0.981 512 T HN 0.345 nan 8.240 nan 0.000 0.457 513 V N 4.714 124.462 119.914 -0.277 0.000 2.383 513 V HA 0.409 4.529 4.120 0.000 0.000 0.275 513 V C -0.845 175.012 176.094 -0.395 0.000 1.036 513 V CA -0.730 61.373 62.300 -0.328 0.000 0.889 513 V CB 0.229 31.854 31.823 -0.329 0.000 0.985 513 V HN 0.718 nan 8.190 nan 0.000 0.459 514 Y N 4.864 124.820 120.300 -0.573 0.000 2.360 514 Y HA 0.645 5.196 4.550 0.000 0.000 0.337 514 Y C 0.098 175.742 175.900 -0.427 0.000 1.039 514 Y CA -1.243 56.566 58.100 -0.486 0.000 1.109 514 Y CB 1.516 39.633 38.460 -0.572 0.000 1.201 514 Y HN 0.334 nan 8.280 nan 0.000 0.458 515 I N 2.947 123.390 120.570 -0.213 0.000 2.466 515 I HA 0.303 4.473 4.170 0.000 0.000 0.289 515 I C -0.526 175.501 176.117 -0.150 0.000 1.026 515 I CA -0.663 60.517 61.300 -0.200 0.000 1.078 515 I CB 1.823 39.683 38.000 -0.233 0.000 1.249 515 I HN 0.543 nan 8.210 nan 0.000 0.429 516 T N 4.867 119.346 114.554 -0.125 0.000 2.792 516 T HA 0.272 4.622 4.350 0.000 0.000 0.280 516 T C 0.110 174.744 174.700 -0.111 0.000 0.990 516 T CA -0.600 61.411 62.100 -0.149 0.000 0.960 516 T CB 1.307 70.087 68.868 -0.146 0.000 0.939 516 T HN 0.412 nan 8.240 nan 0.000 0.439 517 N N 3.392 122.034 118.700 -0.096 0.000 2.408 517 N HA 0.212 4.952 4.740 0.000 0.000 0.257 517 N C 0.521 176.023 175.510 -0.013 0.000 1.064 517 N CA -0.306 52.735 53.050 -0.015 0.000 0.952 517 N CB 0.725 39.234 38.487 0.038 0.000 1.093 517 N HN 0.573 nan 8.380 nan 0.000 0.490 518 L N 1.231 122.453 121.223 -0.002 0.000 2.513 518 L HA 0.170 4.510 4.340 0.000 0.000 0.222 518 L C 0.592 177.482 176.870 0.035 0.000 1.096 518 L CA -0.071 54.771 54.840 0.004 0.000 0.857 518 L CB -0.108 41.944 42.059 -0.011 0.000 1.026 518 L HN 0.416 nan 8.230 nan 0.000 0.469 519 D N 0.329 120.769 120.400 0.066 0.000 2.406 519 D HA -0.043 4.597 4.640 0.000 0.000 0.234 519 D C 0.885 177.219 176.300 0.057 0.000 1.196 519 D CA 0.735 54.780 54.000 0.075 0.000 0.881 519 D CB 1.105 41.972 40.800 0.111 0.000 1.205 519 D HN 0.024 nan 8.370 nan 0.000 0.453 520 M N 0.613 120.243 119.600 0.050 0.000 2.279 520 M HA 0.063 4.543 4.480 0.000 0.000 0.299 520 M C -0.153 176.169 176.300 0.037 0.000 0.970 520 M CA 0.112 55.439 55.300 0.044 0.000 1.065 520 M CB 0.514 33.137 32.600 0.039 0.000 1.669 520 M HN 0.013 nan 8.290 nan 0.000 0.582 521 V N 2.447 122.382 119.914 0.035 0.000 2.655 521 V HA 0.203 4.323 4.120 0.000 0.000 0.300 521 V C 0.936 177.040 176.094 0.018 0.000 1.044 521 V CA -0.252 62.064 62.300 0.027 0.000 1.095 521 V CB 0.013 31.854 31.823 0.030 0.000 0.952 521 V HN 0.519 nan 8.190 nan 0.000 0.485 522 E N 2.284 122.493 120.200 0.014 0.000 2.398 522 E HA 0.231 4.581 4.350 0.000 0.000 0.263 522 E C 0.841 177.443 176.600 0.005 0.000 1.046 522 E CA 0.307 56.712 56.400 0.009 0.000 0.908 522 E CB 0.059 nan 29.700 nan 0.000 0.963 522 E HN 0.982 nan 8.360 nan 0.000 0.431 523 D N -0.407 119.993 120.400 0.000 0.000 2.837 523 D HA -0.173 4.467 4.640 0.000 0.000 0.195 523 D C -0.004 176.285 176.300 -0.018 0.000 1.033 523 D CA 1.362 55.363 54.000 0.003 0.000 1.021 523 D CB -1.375 39.434 40.800 0.017 0.000 1.101 523 D HN 0.516 nan 8.370 nan 0.000 0.431 524 V N 2.074 121.963 119.914 -0.042 0.000 2.229 524 V HA 0.252 4.372 4.120 0.000 0.000 0.245 524 V C 0.710 176.664 176.094 -0.233 0.000 1.243 524 V CA 0.509 62.747 62.300 -0.103 0.000 1.176 524 V CB 0.631 32.418 31.823 -0.060 0.000 1.323 524 V HN 0.113 nan 8.190 nan 0.000 0.499 525 T N 4.274 118.664 114.554 -0.273 0.000 2.875 525 T HA 0.490 4.841 4.350 0.000 0.000 0.284 525 T C -0.294 174.102 174.700 -0.507 0.000 0.995 525 T CA -0.316 61.518 62.100 -0.444 0.000 1.060 525 T CB 0.919 69.386 68.868 -0.669 0.000 0.967 525 T HN 0.545 nan 8.240 nan 0.000 0.476 526 H N 0.216 119.174 119.070 -0.187 0.000 2.621 526 H HA 0.686 5.242 4.556 0.000 0.000 0.360 526 H C 0.431 175.802 175.328 0.071 0.000 1.163 526 H CA -0.510 55.547 56.048 0.015 0.000 1.194 526 H CB 1.954 31.697 29.762 -0.033 0.000 1.649 526 H HN 0.837 nan 8.280 nan 0.000 0.532 527 G N -0.055 109.061 108.800 0.527 0.000 3.108 527 G HA2 0.516 4.476 3.960 0.000 0.000 0.268 527 G HA3 0.516 4.476 3.960 0.000 0.000 0.268 527 G C -1.821 173.411 174.900 0.554 0.000 1.361 527 G CA -0.518 44.949 45.100 0.612 0.000 1.047 527 G HN 0.382 nan 8.290 nan 0.000 0.540 528 F N -0.316 119.783 119.950 0.248 0.000 2.767 528 F HA 0.492 5.019 4.527 0.000 0.000 0.341 528 F C -1.191 174.615 175.800 0.010 0.000 1.192 528 F CA -1.531 56.566 58.000 0.163 0.000 1.127 528 F CB 0.944 40.033 39.000 0.148 0.000 1.388 528 F HN 0.616 nan 8.300 nan 0.000 0.574 529 C N 8.168 127.032 119.300 -0.726 0.000 2.431 529 C HA 0.783 5.243 4.460 0.000 0.000 0.321 529 C C -0.835 173.732 174.990 -0.704 0.000 1.202 529 C CA -0.655 57.936 59.018 -0.713 0.000 1.398 529 C CB 0.559 27.892 27.740 -0.678 0.000 2.047 529 C HN 0.868 nan 8.230 nan 0.000 0.465 530 M N 7.325 126.540 119.600 -0.643 0.000 2.111 530 M HA 0.436 4.916 4.480 0.000 0.000 0.351 530 M C -0.244 175.952 176.300 -0.174 0.000 1.214 530 M CA -0.317 54.722 55.300 -0.434 0.000 1.120 530 M CB 0.513 32.684 32.600 -0.715 0.000 1.443 530 M HN 0.567 nan 8.290 nan 0.000 0.429 531 V N 7.027 126.978 119.914 0.062 0.000 2.790 531 V HA -0.110 4.010 4.120 0.000 0.000 0.304 531 V C 0.850 177.034 176.094 0.151 0.000 1.142 531 V CA 0.601 62.994 62.300 0.156 0.000 1.282 531 V CB -0.658 31.318 31.823 0.256 0.000 0.877 531 V HN 1.050 nan 8.190 nan 0.000 0.504 532 N N 2.027 120.771 118.700 0.072 0.000 2.708 532 N HA -0.219 4.521 4.740 0.000 0.000 0.251 532 N C 0.207 175.572 175.510 -0.242 0.000 1.123 532 N CA 1.524 54.555 53.050 -0.033 0.000 0.739 532 N CB -1.352 37.144 38.487 0.016 0.000 1.113 532 N HN 0.952 nan 8.380 nan 0.000 0.561 533 H N -1.297 117.607 119.070 -0.277 0.000 2.785 533 H HA 0.424 4.980 4.556 0.000 0.000 0.268 533 H C 1.301 176.478 175.328 -0.252 0.000 1.153 533 H CA 0.277 56.112 56.048 -0.356 0.000 1.111 533 H CB 0.392 29.741 29.762 -0.688 0.000 1.633 533 H HN 0.307 nan 8.280 nan 0.000 0.576 534 G N 1.309 110.046 108.800 -0.105 0.000 2.371 534 G HA2 -0.222 3.739 3.960 0.000 0.000 0.299 534 G HA3 -0.222 3.739 3.960 0.000 0.000 0.299 534 G C -0.433 174.433 174.900 -0.057 0.000 1.014 534 G CA 0.731 45.792 45.100 -0.065 0.000 1.097 534 G HN 0.272 nan 8.290 nan 0.000 0.512 535 V N -0.548 119.302 119.914 -0.106 0.000 2.841 535 V HA 0.923 5.043 4.120 0.000 0.000 0.310 535 V C 0.041 176.069 176.094 -0.110 0.000 1.090 535 V CA 0.005 62.251 62.300 -0.091 0.000 0.930 535 V CB 2.350 34.078 31.823 -0.158 0.000 1.014 535 V HN 1.203 nan 8.190 nan 0.000 0.425 536 S N 4.965 120.657 115.700 -0.013 0.000 2.578 536 S HA 0.825 5.295 4.470 0.000 0.000 0.285 536 S C -1.262 173.426 174.600 0.146 0.000 1.126 536 S CA -0.494 57.723 58.200 0.029 0.000 0.878 536 S CB 1.490 64.700 63.200 0.018 0.000 1.091 536 S HN 1.119 nan 8.310 nan 0.000 0.450 537 M N 2.034 121.779 119.600 0.242 0.000 2.682 537 M HA 0.633 5.113 4.480 0.000 0.000 0.272 537 M C -1.581 174.913 176.300 0.324 0.000 1.232 537 M CA -0.729 54.722 55.300 0.253 0.000 0.849 537 M CB 1.816 34.519 32.600 0.172 0.000 1.695 537 M HN 0.602 nan 8.290 nan 0.000 0.481 538 E N 1.716 122.037 120.200 0.201 0.000 2.191 538 E HA 0.635 4.985 4.350 0.000 0.000 0.278 538 E C -1.844 174.673 176.600 -0.137 0.000 0.972 538 E CA -0.709 55.641 56.400 -0.083 0.000 0.804 538 E CB 1.542 31.130 29.700 -0.187 0.000 1.110 538 E HN 0.707 nan 8.360 nan 0.000 0.394 539 I N 2.963 123.392 120.570 -0.234 0.000 2.542 539 I HA 0.175 4.345 4.170 0.000 0.000 0.278 539 I C -0.095 175.906 176.117 -0.193 0.000 1.069 539 I CA -0.255 60.952 61.300 -0.156 0.000 1.100 539 I CB 1.618 39.582 38.000 -0.059 0.000 1.204 539 I HN 0.248 nan 8.210 nan 0.000 0.470 540 S N 5.360 120.967 115.700 -0.155 0.000 2.681 540 S HA 0.507 4.978 4.470 0.000 0.000 0.270 540 S C -2.400 172.220 174.600 0.033 0.000 1.209 540 S CA -1.148 57.008 58.200 -0.073 0.000 0.988 540 S CB 0.792 64.050 63.200 0.097 0.000 1.006 540 S HN 0.276 nan 8.310 nan 0.000 0.558 541 P HA -0.024 nan 4.420 nan 0.000 0.255 541 P C -0.272 177.128 177.300 0.168 0.000 1.161 541 P CA 1.002 64.160 63.100 0.097 0.000 0.768 541 P CB 0.091 31.840 31.700 0.080 0.000 0.746 542 Q N -1.083 118.770 119.800 0.088 0.000 2.416 542 Q HA -0.259 4.081 4.340 0.000 0.000 0.235 542 Q C 0.135 176.144 176.000 0.015 0.000 0.773 542 Q CA 1.297 57.147 55.803 0.079 0.000 1.286 542 Q CB -1.661 27.176 28.738 0.165 0.000 1.556 542 Q HN 0.667 nan 8.270 nan 0.000 0.650 543 Q N -0.005 119.732 119.800 -0.104 0.000 2.205 543 Q HA 0.509 4.849 4.340 0.000 0.000 0.249 543 Q C -0.767 174.893 176.000 -0.566 0.000 0.948 543 Q CA -0.038 55.535 55.803 -0.382 0.000 0.895 543 Q CB 1.229 29.657 28.738 -0.516 0.000 1.249 543 Q HN 0.066 nan 8.270 nan 0.000 0.458 544 T N 1.385 115.388 114.554 -0.918 0.000 2.848 544 T HA 0.743 5.093 4.350 0.000 0.000 0.285 544 T C -1.530 172.952 174.700 -0.363 0.000 0.995 544 T CA -0.531 61.197 62.100 -0.620 0.000 0.970 544 T CB 1.487 69.913 68.868 -0.736 0.000 0.976 544 T HN 0.643 nan 8.240 nan 0.000 0.441 545 A N 2.415 125.080 122.820 -0.258 0.000 2.422 545 A HA 0.851 5.171 4.320 0.000 0.000 0.302 545 A C -0.136 177.270 177.584 -0.297 0.000 1.041 545 A CA -0.845 51.046 52.037 -0.244 0.000 0.708 545 A CB 1.399 20.288 19.000 -0.185 0.000 1.257 545 A HN 0.868 nan 8.150 nan 0.000 0.414 546 S N 0.278 115.733 115.700 -0.409 0.000 2.607 546 S HA 0.861 5.331 4.470 0.000 0.000 0.303 546 S C -0.842 173.539 174.600 -0.365 0.000 1.086 546 S CA -0.682 57.147 58.200 -0.618 0.000 0.995 546 S CB 1.709 64.129 63.200 -1.298 0.000 1.084 546 S HN 2.071 nan 8.310 nan 0.000 0.507 547 V N 1.249 120.990 119.914 -0.288 0.000 2.752 547 V HA 0.655 4.775 4.120 0.000 0.000 0.302 547 V C -0.552 175.518 176.094 -0.041 0.000 1.133 547 V CA 0.072 62.324 62.300 -0.080 0.000 0.919 547 V CB 1.754 33.642 31.823 0.108 0.000 1.026 547 V HN 1.290 nan 8.190 nan 0.000 0.429 548 T N 6.550 121.067 114.554 -0.061 0.000 2.895 548 T HA 0.905 5.255 4.350 0.000 0.000 0.283 548 T C -0.882 173.847 174.700 0.050 0.000 1.014 548 T CA -0.181 61.842 62.100 -0.129 0.000 1.037 548 T CB 1.112 69.883 68.868 -0.162 0.000 1.006 548 T HN 1.302 nan 8.240 nan 0.000 0.468 549 F N -0.565 119.389 119.950 0.005 0.000 2.713 549 F HA 0.637 5.164 4.527 0.000 0.000 0.311 549 F C -0.826 175.007 175.800 0.055 0.000 1.141 549 F CA -1.157 56.864 58.000 0.036 0.000 0.939 549 F CB 0.754 39.799 39.000 0.075 0.000 1.325 549 F HN 0.399 nan 8.300 nan 0.000 0.453 550 T N 1.999 116.746 114.554 0.321 0.000 2.806 550 T HA 0.653 5.003 4.350 0.000 0.000 0.290 550 T C 0.081 175.009 174.700 0.379 0.000 0.966 550 T CA -0.096 62.132 62.100 0.213 0.000 1.060 550 T CB 1.128 70.063 68.868 0.111 0.000 0.927 550 T HN 0.920 nan 8.240 nan 0.000 0.485 551 A N 3.398 126.398 122.820 0.299 0.000 2.522 551 A HA 0.546 4.867 4.320 0.000 0.000 0.256 551 A C 1.177 178.912 177.584 0.253 0.000 1.086 551 A CA -0.198 52.053 52.037 0.357 0.000 0.763 551 A CB -0.264 18.873 19.000 0.229 0.000 1.024 551 A HN 0.963 nan 8.150 nan 0.000 0.502 552 G N 2.139 111.094 108.800 0.258 0.000 2.447 552 G HA2 0.308 4.268 3.960 0.000 0.000 0.269 552 G HA3 0.308 4.268 3.960 0.000 0.000 0.269 552 G C 0.424 175.426 174.900 0.169 0.000 1.455 552 G CA -0.085 45.029 45.100 0.022 0.000 1.061 552 G HN 1.049 nan 8.290 nan 0.000 0.545 553 K N 0.619 121.129 120.400 0.183 0.000 2.276 553 K HA 0.239 4.560 4.320 0.000 0.000 0.259 553 K C -2.429 174.330 176.600 0.264 0.000 1.001 553 K CA -1.131 55.266 56.287 0.183 0.000 0.927 553 K CB 0.593 33.174 32.500 0.135 0.000 0.969 553 K HN 0.197 nan 8.250 nan 0.000 0.490 554 P HA 0.084 nan 4.420 nan 0.000 0.268 554 P C -0.023 177.269 177.300 -0.013 0.000 1.204 554 P CA 0.340 63.489 63.100 0.082 0.000 0.768 554 P CB 0.906 32.629 31.700 0.038 0.000 0.842 555 G N 1.098 109.821 108.800 -0.129 0.000 2.345 555 G HA2 0.208 4.168 3.960 0.000 0.000 0.285 555 G HA3 0.208 4.168 3.960 0.000 0.000 0.285 555 G C -1.595 173.006 174.900 -0.498 0.000 1.297 555 G CA -0.666 44.246 45.100 -0.312 0.000 0.875 555 G HN 0.365 nan 8.290 nan 0.000 0.506 556 V N 0.442 120.036 119.914 -0.534 0.000 2.439 556 V HA 0.615 4.735 4.120 0.000 0.000 0.282 556 V C -1.063 174.682 176.094 -0.582 0.000 1.039 556 V CA -0.316 61.709 62.300 -0.458 0.000 0.913 556 V CB 0.870 32.530 31.823 -0.271 0.000 0.983 556 V HN 0.563 nan 8.190 nan 0.000 0.460 557 Y N 2.589 122.857 120.300 -0.053 0.000 2.402 557 Y HA 0.427 4.977 4.550 0.000 0.000 0.325 557 Y C -0.322 175.612 175.900 0.056 0.000 1.009 557 Y CA -1.191 56.937 58.100 0.047 0.000 1.278 557 Y CB 0.844 39.308 38.460 0.008 0.000 1.105 557 Y HN 0.644 nan 8.280 nan 0.000 0.476 558 W N 3.724 125.082 121.300 0.097 0.000 2.137 558 W HA 0.329 4.989 4.660 0.000 0.000 0.344 558 W C -0.310 176.277 176.519 0.114 0.000 1.286 558 W CA -0.074 57.275 57.345 0.007 0.000 1.240 558 W CB 0.222 29.654 29.460 -0.046 0.000 1.141 558 W HN 0.453 nan 8.180 nan 0.000 0.579 559 Y N 1.727 122.219 120.300 0.320 0.000 2.421 559 Y HA 0.622 5.172 4.550 0.000 0.000 0.339 559 Y C -1.059 174.983 175.900 0.236 0.000 0.996 559 Y CA -2.523 55.663 58.100 0.142 0.000 1.046 559 Y CB 0.290 38.757 38.460 0.013 0.000 1.226 559 Y HN 0.466 nan 8.280 nan 0.000 0.445 560 Y N 1.156 121.546 120.300 0.150 0.000 2.665 560 Y HA 0.744 5.294 4.550 0.000 0.000 0.336 560 Y C -0.870 175.247 175.900 0.362 0.000 1.085 560 Y CA -2.870 55.355 58.100 0.208 0.000 1.096 560 Y CB 0.665 39.166 38.460 0.068 0.000 1.301 560 Y HN 1.006 nan 8.280 nan 0.000 0.493 561 C N 2.654 122.231 119.300 0.461 0.000 2.347 561 C HA 0.393 4.853 4.460 0.000 0.000 0.353 561 C C 0.755 175.943 174.990 0.330 0.000 1.273 561 C CA 0.108 59.379 59.018 0.421 0.000 1.861 561 C CB -1.208 26.784 27.740 0.420 0.000 2.420 561 C HN 1.032 nan 8.230 nan 0.000 0.542 562 N N 3.143 122.002 118.700 0.265 0.000 2.299 562 N HA 0.014 4.755 4.740 0.000 0.000 0.187 562 N C 0.065 175.749 175.510 0.290 0.000 1.099 562 N CA -0.326 52.874 53.050 0.249 0.000 0.867 562 N CB 0.158 38.629 38.487 -0.027 0.000 0.974 562 N HN 0.746 nan 8.380 nan 0.000 0.477 563 W N 1.936 123.413 121.300 0.295 0.000 2.367 563 W HA 0.321 4.981 4.660 0.000 0.000 0.329 563 W C -0.532 175.988 176.519 0.002 0.000 1.066 563 W CA -1.048 56.392 57.345 0.158 0.000 1.435 563 W CB 0.064 29.598 29.460 0.123 0.000 1.296 563 W HN -0.067 nan 8.180 nan 0.000 0.401 564 F N 4.393 124.163 119.950 -0.300 0.000 2.514 564 F HA -0.177 4.350 4.527 0.000 0.000 0.399 564 F C 1.483 177.191 175.800 -0.153 0.000 1.011 564 F CA 1.023 58.590 58.000 -0.722 0.000 1.109 564 F CB 0.410 39.147 39.000 -0.438 0.000 0.980 564 F HN 0.368 nan 8.300 nan 0.000 0.538 565 C N 3.289 122.645 119.300 0.093 0.000 3.580 565 C HA 0.400 4.860 4.460 0.000 0.000 0.337 565 C C 0.168 175.335 174.990 0.296 0.000 1.412 565 C CA -0.275 58.854 59.018 0.186 0.000 1.797 565 C CB -0.850 26.964 27.740 0.123 0.000 2.470 565 C HN 0.801 nan 8.230 nan 0.000 0.691 566 H N -0.907 118.289 119.070 0.210 0.000 3.003 566 H HA 0.460 5.016 4.556 0.000 0.000 0.327 566 H C 0.513 175.984 175.328 0.240 0.000 1.353 566 H CA 0.416 56.585 56.048 0.201 0.000 1.142 566 H CB 1.764 31.627 29.762 0.168 0.000 1.864 566 H HN -0.043 nan 8.280 nan 0.000 0.529 567 A N 1.896 124.829 122.820 0.188 0.000 2.121 567 A HA 0.016 4.336 4.320 0.000 0.000 0.218 567 A C 1.637 179.449 177.584 0.380 0.000 1.154 567 A CA 1.044 53.259 52.037 0.298 0.000 0.679 567 A CB -0.314 18.754 19.000 0.113 0.000 0.795 567 A HN 0.444 nan 8.150 nan 0.000 0.458 568 L N -1.160 120.384 121.223 0.534 0.000 2.791 568 L HA 0.121 4.461 4.340 0.000 0.000 0.239 568 L C 1.700 178.630 176.870 0.100 0.000 1.203 568 L CA -0.048 54.920 54.840 0.214 0.000 1.002 568 L CB -0.404 41.702 42.059 0.078 0.000 1.295 568 L HN 0.538 nan 8.230 nan 0.000 0.504 569 H N 1.264 120.320 119.070 -0.023 0.000 2.321 569 H HA -0.249 4.307 4.556 0.000 0.000 0.295 569 H C 2.165 177.404 175.328 -0.149 0.000 1.102 569 H CA 2.098 58.020 56.048 -0.211 0.000 1.266 569 H CB 0.252 29.506 29.762 -0.847 0.000 1.363 569 H HN 0.141 nan 8.280 nan 0.000 0.492 570 M N 0.092 119.543 119.600 -0.249 0.000 2.346 570 M HA -0.102 4.378 4.480 0.000 0.000 0.263 570 M C 1.315 177.521 176.300 -0.157 0.000 1.064 570 M CA 1.362 56.527 55.300 -0.225 0.000 1.083 570 M CB -0.517 32.032 32.600 -0.085 0.000 1.399 570 M HN 0.367 nan 8.290 nan 0.000 0.435 571 E N -0.289 119.861 120.200 -0.084 0.000 2.447 571 E HA 0.148 4.499 4.350 0.000 0.000 0.195 571 E C 0.757 177.376 176.600 0.031 0.000 1.028 571 E CA -0.042 56.347 56.400 -0.018 0.000 0.876 571 E CB -0.005 29.699 29.700 0.006 0.000 0.885 571 E HN 0.362 nan 8.360 nan 0.000 0.500 572 M N 2.251 121.861 119.600 0.017 0.000 2.685 572 M HA 0.114 4.595 4.480 0.000 0.000 0.316 572 M C -0.543 175.965 176.300 0.347 0.000 1.523 572 M CA -0.105 55.280 55.300 0.141 0.000 1.472 572 M CB -0.311 32.324 32.600 0.059 0.000 1.525 572 M HN -0.020 nan 8.290 nan 0.000 0.471 573 V N 1.692 121.792 119.914 0.310 0.000 3.069 573 V HA 1.117 5.237 4.120 0.000 0.000 0.312 573 V C -0.355 175.646 176.094 -0.156 0.000 1.369 573 V CA -0.152 62.253 62.300 0.176 0.000 1.047 573 V CB 1.389 33.338 31.823 0.211 0.000 1.098 573 V HN 0.695 nan 8.190 nan 0.000 0.473 574 G N -0.296 108.110 108.800 -0.656 0.000 2.488 574 G HA2 0.730 4.690 3.960 0.000 0.000 0.301 574 G HA3 0.730 4.690 3.960 0.000 0.000 0.301 574 G C -1.939 172.296 174.900 -1.109 0.000 1.339 574 G CA -1.066 43.360 45.100 -1.122 0.000 0.803 574 G HN 0.829 nan 8.290 nan 0.000 0.482 575 R N -0.323 119.778 120.500 -0.664 0.000 2.522 575 R HA 0.458 4.799 4.340 0.000 0.000 0.283 575 R C -0.738 175.487 176.300 -0.126 0.000 1.074 575 R CA -0.638 55.182 56.100 -0.467 0.000 0.925 575 R CB 2.368 32.227 30.300 -0.736 0.000 1.205 575 R HN 0.583 nan 8.270 nan 0.000 0.436 576 M N 4.892 124.433 119.600 -0.098 0.000 2.157 576 M HA 0.412 4.892 4.480 0.000 0.000 0.354 576 M C -1.370 174.742 176.300 -0.313 0.000 1.170 576 M CA -0.504 54.529 55.300 -0.446 0.000 1.060 576 M CB 0.754 33.141 32.600 -0.355 0.000 1.615 576 M HN 0.507 nan 8.290 nan 0.000 0.460 577 L N 6.462 127.463 121.223 -0.369 0.000 2.276 577 L HA 0.473 4.814 4.340 0.000 0.000 0.286 577 L C -0.998 175.787 176.870 -0.141 0.000 1.024 577 L CA -0.907 53.802 54.840 -0.219 0.000 0.826 577 L CB 1.247 43.193 42.059 -0.187 0.000 1.211 577 L HN 0.448 nan 8.230 nan 0.000 0.422 578 V N 3.441 123.325 119.914 -0.049 0.000 2.350 578 V HA 0.252 4.372 4.120 0.000 0.000 0.276 578 V C 0.211 176.314 176.094 0.014 0.000 1.028 578 V CA -0.642 61.681 62.300 0.039 0.000 0.860 578 V CB 1.307 33.259 31.823 0.215 0.000 0.990 578 V HN 0.789 nan 8.190 nan 0.000 0.453 579 E N 3.978 124.182 120.200 0.008 0.000 2.232 579 E HA 0.808 5.158 4.350 0.000 0.000 0.265 579 E C -0.150 176.462 176.600 0.020 0.000 1.001 579 E CA -1.014 55.387 56.400 0.002 0.000 0.870 579 E CB 1.621 31.315 29.700 -0.011 0.000 1.175 579 E HN 0.635 nan 8.360 nan 0.000 0.407 580 A N 1.209 124.037 122.820 0.014 0.000 2.511 580 A HA 0.403 4.723 4.320 0.000 0.000 0.242 580 A C 0.437 178.032 177.584 0.018 0.000 1.069 580 A CA 0.279 52.328 52.037 0.019 0.000 0.763 580 A CB -0.112 18.895 19.000 0.012 0.000 1.001 580 A HN 0.732 nan 8.150 nan 0.000 0.498 581 A N 0.000 122.833 122.820 0.022 0.000 2.254 581 A HA 0.000 4.320 4.320 0.000 0.000 0.244 581 A CA 0.000 52.048 52.037 0.019 0.000 0.836 581 A CB 0.000 19.014 19.000 0.023 0.000 0.831 581 A HN 0.000 nan 8.150 nan 0.000 0.486