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 1q24_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIQVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.630 174.600 0.049 0.000 1.055 14 S CA 0.000 58.218 58.200 0.030 0.000 1.107 14 S CB 0.000 63.214 63.200 0.023 0.000 0.593 15 V N 1.405 121.335 119.914 0.027 0.000 2.427 15 V HA -0.106 4.326 4.120 0.519 0.000 0.248 15 V C 2.212 178.370 176.094 0.107 0.000 1.051 15 V CA 1.941 64.273 62.300 0.053 0.000 1.048 15 V CB -0.608 31.212 31.823 -0.006 0.000 0.666 15 V HN 0.674 nan 8.190 nan 0.000 0.456 16 K N 0.101 120.537 120.400 0.059 0.000 2.097 16 K HA -0.150 4.481 4.320 0.519 0.000 0.206 16 K C 2.230 178.865 176.600 0.059 0.000 1.049 16 K CA 1.164 57.479 56.287 0.048 0.000 0.933 16 K CB -0.329 32.184 32.500 0.021 0.000 0.717 16 K HN 0.402 nan 8.250 nan 0.000 0.442 17 E N -0.458 119.787 120.200 0.075 0.000 2.072 17 E HA -0.159 4.502 4.350 0.519 0.000 0.190 17 E C 1.879 178.540 176.600 0.101 0.000 0.982 17 E CA 0.857 57.302 56.400 0.074 0.000 0.803 17 E CB -0.181 29.563 29.700 0.074 0.000 0.755 17 E HN 0.268 nan 8.360 nan 0.000 0.453 18 F N 1.062 121.017 119.950 0.009 0.000 2.134 18 F HA -0.201 4.633 4.527 0.511 0.000 0.299 18 F C 1.999 177.836 175.800 0.062 0.000 1.097 18 F CA 0.930 58.943 58.000 0.022 0.000 1.264 18 F CB -0.220 38.765 39.000 -0.026 0.000 1.001 18 F HN 0.038 nan 8.300 nan 0.000 0.479 19 L N 0.351 121.581 121.223 0.011 0.000 2.141 19 L HA -0.048 4.604 4.340 0.519 0.000 0.209 19 L C 2.671 179.488 176.870 -0.089 0.000 1.094 19 L CA 1.643 56.455 54.840 -0.047 0.000 0.763 19 L CB -1.830 40.258 42.059 0.049 0.000 0.908 19 L HN 0.257 nan 8.230 nan 0.000 0.437 20 A N -0.762 122.026 122.820 -0.053 0.000 1.873 20 A HA -0.234 4.397 4.320 0.519 0.000 0.215 20 A C 2.439 179.990 177.584 -0.056 0.000 1.186 20 A CA 1.731 53.744 52.037 -0.040 0.000 0.616 20 A CB -0.442 18.551 19.000 -0.012 0.000 0.823 20 A HN 0.349 nan 8.150 nan 0.000 0.442 21 K N -0.294 120.055 120.400 -0.087 0.000 2.063 21 K HA -0.116 4.516 4.320 0.519 0.000 0.208 21 K C 2.078 178.616 176.600 -0.103 0.000 1.048 21 K CA 1.286 57.522 56.287 -0.085 0.000 0.928 21 K CB -0.305 32.140 32.500 -0.091 0.000 0.713 21 K HN 0.374 nan 8.250 nan 0.000 0.442 22 A N 1.060 123.753 122.820 -0.212 0.000 1.969 22 A HA -0.153 4.479 4.320 0.519 0.000 0.218 22 A C 1.972 179.576 177.584 0.034 0.000 1.169 22 A CA 1.516 53.477 52.037 -0.127 0.000 0.635 22 A CB -0.315 18.547 19.000 -0.229 0.000 0.810 22 A HN 0.334 nan 8.150 nan 0.000 0.445 23 K N -0.110 120.285 120.400 -0.008 0.000 2.062 23 K HA -0.123 4.509 4.320 0.519 0.000 0.205 23 K C 1.902 178.571 176.600 0.116 0.000 1.051 23 K CA 1.428 57.740 56.287 0.042 0.000 0.941 23 K CB -0.129 32.362 32.500 -0.015 0.000 0.719 23 K HN 0.598 nan 8.250 nan 0.000 0.440 24 E N 0.482 120.717 120.200 0.059 0.000 2.051 24 E HA -0.224 4.438 4.350 0.519 0.000 0.192 24 E C 1.710 178.352 176.600 0.071 0.000 0.991 24 E CA 1.457 57.890 56.400 0.055 0.000 0.799 24 E CB -0.133 29.584 29.700 0.027 0.000 0.748 24 E HN 0.361 nan 8.360 nan 0.000 0.449 25 D N 0.306 120.753 120.400 0.079 0.000 2.123 25 D HA -0.207 4.744 4.640 0.519 0.000 0.196 25 D C 1.696 178.077 176.300 0.134 0.000 0.992 25 D CA 0.936 54.991 54.000 0.092 0.000 0.833 25 D CB -0.175 40.680 40.800 0.093 0.000 0.954 25 D HN 0.115 nan 8.370 nan 0.000 0.455 26 F N 0.053 120.033 119.950 0.048 0.000 2.186 26 F HA -0.042 4.798 4.527 0.520 0.000 0.299 26 F C 1.802 177.668 175.800 0.109 0.000 1.090 26 F CA 0.692 58.733 58.000 0.068 0.000 1.307 26 F CB -0.192 38.810 39.000 0.003 0.000 1.019 26 F HN -0.017 nan 8.300 nan 0.000 0.489 27 L N 0.784 121.984 121.223 -0.038 0.000 2.056 27 L HA -0.146 4.505 4.340 0.519 0.000 0.207 27 L C 2.329 179.184 176.870 -0.025 0.000 1.078 27 L CA 1.532 56.336 54.840 -0.061 0.000 0.749 27 L CB -1.238 40.852 42.059 0.051 0.000 0.901 27 L HN 0.049 nan 8.230 nan 0.000 0.433 28 K N -0.013 120.379 120.400 -0.014 0.000 2.097 28 K HA -0.141 4.491 4.320 0.519 0.000 0.206 28 K C 2.007 178.581 176.600 -0.042 0.000 1.049 28 K CA 1.138 57.417 56.287 -0.013 0.000 0.933 28 K CB -0.209 32.292 32.500 0.001 0.000 0.717 28 K HN 0.354 nan 8.250 nan 0.000 0.442 29 K N -0.335 120.027 120.400 -0.063 0.000 2.167 29 K HA -0.083 4.548 4.320 0.519 0.000 0.203 29 K C 1.898 178.418 176.600 -0.133 0.000 1.052 29 K CA 0.551 56.789 56.287 -0.082 0.000 0.956 29 K CB -0.073 32.399 32.500 -0.047 0.000 0.735 29 K HN 0.293 nan 8.250 nan 0.000 0.451 30 W N 2.511 123.545 121.300 -0.444 0.000 2.358 30 W HA -0.194 4.776 4.660 0.516 0.000 0.303 30 W C 1.126 177.502 176.519 -0.237 0.000 1.208 30 W CA 1.393 58.456 57.345 -0.470 0.000 1.274 30 W CB 0.219 29.218 29.460 -0.769 0.000 1.138 30 W HN 0.030 nan 8.180 nan 0.000 0.515 31 E N 0.495 120.599 120.200 -0.161 0.000 2.112 31 E HA -0.114 4.547 4.350 0.519 0.000 0.190 31 E C -0.046 176.434 176.600 -0.199 0.000 0.979 31 E CA 1.025 57.312 56.400 -0.189 0.000 0.814 31 E CB -0.629 29.047 29.700 -0.041 0.000 0.762 31 E HN 0.444 nan 8.360 nan 0.000 0.460 32 N N 1.599 120.208 118.700 -0.152 0.000 2.904 32 N HA 0.234 5.286 4.740 0.519 0.000 0.257 32 N C -2.748 172.688 175.510 -0.122 0.000 1.363 32 N CA -1.084 51.894 53.050 -0.120 0.000 0.856 32 N CB 1.236 39.680 38.487 -0.071 0.000 1.166 32 N HN -0.089 nan 8.380 nan 0.000 0.499 33 P HA 0.202 nan 4.420 nan 0.000 0.274 33 P C -0.397 176.843 177.300 -0.101 0.000 1.231 33 P CA -0.467 62.544 63.100 -0.149 0.000 0.790 33 P CB 0.724 32.300 31.700 -0.207 0.000 0.951 34 A N 2.323 125.093 122.820 -0.084 0.000 2.351 34 A HA 0.427 5.058 4.320 0.519 0.000 0.257 34 A C -0.154 177.403 177.584 -0.046 0.000 1.087 34 A CA 0.034 52.042 52.037 -0.048 0.000 0.798 34 A CB 0.054 19.032 19.000 -0.036 0.000 1.033 34 A HN 0.595 nan 8.150 nan 0.000 0.488 35 Q N 0.139 119.942 119.800 0.005 0.000 2.353 35 Q HA 0.292 4.944 4.340 0.519 0.000 0.275 35 Q C -0.736 175.329 176.000 0.108 0.000 1.029 35 Q CA -0.667 55.160 55.803 0.039 0.000 0.848 35 Q CB 1.636 30.392 28.738 0.030 0.000 1.390 35 Q HN 0.976 nan 8.270 nan 0.000 0.401 36 N N 0.737 119.546 118.700 0.182 0.000 2.699 36 N HA -0.187 4.865 4.740 0.519 0.000 0.256 36 N C -0.230 175.390 175.510 0.184 0.000 0.993 36 N CA 1.405 54.593 53.050 0.230 0.000 0.759 36 N CB -0.752 37.845 38.487 0.183 0.000 0.906 36 N HN 0.651 nan 8.380 nan 0.000 0.541 37 T N -2.397 112.291 114.554 0.223 0.000 3.278 37 T HA 0.673 5.335 4.350 0.519 0.000 0.251 37 T C 0.503 175.278 174.700 0.124 0.000 1.039 37 T CA 0.265 62.485 62.100 0.199 0.000 0.935 37 T CB 0.137 69.165 68.868 0.267 0.000 1.034 37 T HN 0.738 nan 8.240 nan 0.000 0.575 38 A N 0.989 123.786 122.820 -0.037 0.000 2.490 38 A HA 0.695 5.327 4.320 0.519 0.000 0.292 38 A C -1.467 175.550 177.584 -0.945 0.000 1.047 38 A CA -1.237 50.485 52.037 -0.525 0.000 0.632 38 A CB 0.613 19.340 19.000 -0.456 0.000 1.323 38 A HN 0.777 nan 8.150 nan 0.000 0.448 39 H N -1.649 116.830 119.070 -0.984 0.000 2.960 39 H HA 0.684 5.552 4.556 0.520 0.000 0.338 39 H C 0.575 175.406 175.328 -0.829 0.000 1.261 39 H CA -0.624 54.709 56.048 -1.193 0.000 1.136 39 H CB 0.559 30.026 29.762 -0.490 0.000 1.875 39 H HN 0.450 nan 8.280 nan 0.000 0.550 40 L N 0.189 121.221 121.223 -0.318 0.000 2.043 40 L HA -0.205 4.446 4.340 0.519 0.000 0.212 40 L C 1.100 178.037 176.870 0.113 0.000 1.075 40 L CA 2.601 57.447 54.840 0.010 0.000 0.752 40 L CB -0.448 41.596 42.059 -0.025 0.000 0.891 40 L HN 0.869 nan 8.230 nan 0.000 0.432 41 D N -1.815 118.608 120.400 0.038 0.000 2.347 41 D HA -0.197 4.755 4.640 0.519 0.000 0.215 41 D C 1.729 177.977 176.300 -0.087 0.000 0.976 41 D CA 0.495 54.502 54.000 0.013 0.000 0.884 41 D CB -0.354 40.453 40.800 0.011 0.000 0.915 41 D HN 0.388 nan 8.370 nan 0.000 0.526 42 Q N -0.908 118.735 119.800 -0.262 0.000 2.515 42 Q HA 0.088 4.740 4.340 0.519 0.000 0.212 42 Q C -0.558 175.052 176.000 -0.650 0.000 0.970 42 Q CA 0.384 55.854 55.803 -0.554 0.000 0.941 42 Q CB -0.055 28.151 28.738 -0.886 0.000 0.998 42 Q HN 0.319 nan 8.270 nan 0.000 0.518 43 F N -0.187 119.758 119.950 -0.008 0.000 2.547 43 F HA 0.288 5.126 4.527 0.520 0.000 0.316 43 F C -0.096 175.729 175.800 0.042 0.000 1.121 43 F CA -1.224 56.809 58.000 0.055 0.000 0.911 43 F CB 1.627 40.675 39.000 0.079 0.000 1.179 43 F HN -0.212 nan 8.300 nan 0.000 0.443 44 E N 3.344 123.684 120.200 0.233 0.000 2.194 44 E HA 0.168 4.830 4.350 0.519 0.000 0.284 44 E C -0.230 176.469 176.600 0.165 0.000 1.035 44 E CA -0.714 55.778 56.400 0.152 0.000 0.836 44 E CB 0.799 30.561 29.700 0.104 0.000 1.070 44 E HN 0.487 nan 8.360 nan 0.000 0.401 45 R N 6.077 126.653 120.500 0.126 0.000 2.248 45 R HA 0.141 4.793 4.340 0.519 0.000 0.328 45 R C 0.036 176.378 176.300 0.071 0.000 1.067 45 R CA 0.050 56.207 56.100 0.095 0.000 0.924 45 R CB 0.318 30.669 30.300 0.087 0.000 1.013 45 R HN 0.740 nan 8.270 nan 0.000 0.454 46 I N 2.692 123.294 120.570 0.054 0.000 3.136 46 I HA 0.164 4.645 4.170 0.519 0.000 0.262 46 I C 0.274 176.402 176.117 0.019 0.000 1.132 46 I CA 0.285 61.608 61.300 0.038 0.000 1.450 46 I CB 0.240 38.260 38.000 0.033 0.000 1.315 46 I HN 0.501 nan 8.210 nan 0.000 0.460 47 K N -0.023 120.374 120.400 -0.005 0.000 2.589 47 K HA 0.256 4.887 4.320 0.519 0.000 0.265 47 K C -1.170 175.411 176.600 -0.031 0.000 0.935 47 K CA -0.408 55.878 56.287 -0.003 0.000 0.850 47 K CB 1.813 34.311 32.500 -0.003 0.000 1.372 47 K HN -0.203 nan 8.250 nan 0.000 0.420 48 T N 4.707 119.262 114.554 0.001 0.000 2.752 48 T HA 0.193 4.854 4.350 0.519 0.000 0.295 48 T C 1.203 175.873 174.700 -0.050 0.000 0.923 48 T CA -0.144 61.930 62.100 -0.042 0.000 1.112 48 T CB 0.287 69.142 68.868 -0.021 0.000 0.884 48 T HN 0.471 nan 8.240 nan 0.000 0.525 49 L N 2.548 123.665 121.223 -0.177 0.000 2.209 49 L HA 0.317 4.968 4.340 0.519 0.000 0.207 49 L C 1.466 178.256 176.870 -0.134 0.000 1.094 49 L CA 0.328 55.012 54.840 -0.260 0.000 0.790 49 L CB -0.078 41.673 42.059 -0.512 0.000 0.932 49 L HN 0.741 nan 8.230 nan 0.000 0.447 50 G N -2.016 106.550 108.800 -0.389 0.000 2.559 50 G HA2 0.489 4.760 3.960 0.519 0.000 0.291 50 G HA3 0.489 4.760 3.960 0.519 0.000 0.291 50 G C -1.630 172.901 174.900 -0.615 0.000 1.424 50 G CA -0.218 44.529 45.100 -0.587 0.000 0.786 50 G HN -0.276 nan 8.290 nan 0.000 0.485 51 T N -1.707 112.542 114.554 -0.508 0.000 2.864 51 T HA 0.831 5.492 4.350 0.519 0.000 0.299 51 T C 0.046 174.664 174.700 -0.137 0.000 1.166 51 T CA 0.445 62.375 62.100 -0.283 0.000 1.007 51 T CB 1.779 70.488 68.868 -0.264 0.000 1.219 51 T HN 1.598 nan 8.240 nan 0.000 0.506 52 G N 0.157 108.892 108.800 -0.109 0.000 2.827 52 G HA2 0.482 4.754 3.960 0.519 0.000 0.296 52 G HA3 0.482 4.754 3.960 0.519 0.000 0.296 52 G C 0.637 175.419 174.900 -0.196 0.000 1.362 52 G CA -0.190 44.841 45.100 -0.115 0.000 0.809 52 G HN 0.577 nan 8.290 nan 0.000 0.522 53 S N -1.028 114.441 115.700 -0.385 0.000 2.428 53 S HA 0.097 4.878 4.470 0.519 0.000 0.230 53 S C 1.431 175.595 174.600 -0.726 0.000 1.014 53 S CA 1.344 59.145 58.200 -0.664 0.000 0.957 53 S CB -0.268 62.308 63.200 -1.041 0.000 0.784 53 S HN 0.411 nan 8.310 nan 0.000 0.499 54 F N -0.087 119.857 119.950 -0.011 0.000 2.577 54 F HA 0.444 5.281 4.527 0.516 0.000 0.276 54 F C 1.270 177.040 175.800 -0.051 0.000 1.032 54 F CA -0.050 57.941 58.000 -0.015 0.000 1.297 54 F CB 0.133 39.128 39.000 -0.007 0.000 1.061 54 F HN 0.150 nan 8.300 nan 0.000 0.680 55 G N 0.400 109.254 108.800 0.090 0.000 2.695 55 G HA2 0.587 4.859 3.960 0.519 0.000 0.290 55 G HA3 0.587 4.859 3.960 0.519 0.000 0.290 55 G C -1.710 173.161 174.900 -0.047 0.000 1.410 55 G CA -1.030 44.069 45.100 -0.000 0.000 0.844 55 G HN 0.081 nan 8.290 nan 0.000 0.478 56 R N -0.691 119.763 120.500 -0.075 0.000 2.664 56 R HA 0.763 5.415 4.340 0.519 0.000 0.286 56 R C -1.470 174.774 176.300 -0.092 0.000 0.967 56 R CA -0.673 55.365 56.100 -0.103 0.000 0.933 56 R CB 2.099 32.335 30.300 -0.106 0.000 1.146 56 R HN 0.276 nan 8.270 nan 0.000 0.468 57 V N 3.942 123.789 119.914 -0.112 0.000 2.459 57 V HA 0.422 4.854 4.120 0.519 0.000 0.295 57 V C 0.088 176.119 176.094 -0.105 0.000 1.029 57 V CA -0.725 61.526 62.300 -0.082 0.000 0.874 57 V CB 1.476 33.268 31.823 -0.053 0.000 0.985 57 V HN 0.751 nan 8.190 nan 0.000 0.438 58 M N 4.706 124.263 119.600 -0.072 0.000 2.311 58 M HA 0.458 5.250 4.480 0.519 0.000 0.325 58 M C -0.538 175.708 176.300 -0.090 0.000 1.061 58 M CA -0.646 54.610 55.300 -0.074 0.000 0.957 58 M CB 2.083 34.667 32.600 -0.026 0.000 1.646 58 M HN 0.463 nan 8.290 nan 0.000 0.434 59 L N 3.322 124.443 121.223 -0.170 0.000 2.559 59 L HA 0.200 4.852 4.340 0.519 0.000 0.282 59 L C -0.705 176.128 176.870 -0.062 0.000 1.232 59 L CA 0.591 55.288 54.840 -0.239 0.000 0.885 59 L CB 0.563 42.391 42.059 -0.384 0.000 1.131 59 L HN 0.539 nan 8.230 nan 0.000 0.498 60 V N 4.878 124.811 119.914 0.032 0.000 3.181 60 V HA 0.465 4.896 4.120 0.519 0.000 0.308 60 V C -0.847 175.412 176.094 0.274 0.000 1.214 60 V CA -0.913 61.485 62.300 0.163 0.000 1.053 60 V CB 2.789 34.699 31.823 0.145 0.000 1.069 60 V HN 0.753 nan 8.190 nan 0.000 0.441 61 K N 1.508 122.089 120.400 0.302 0.000 2.579 61 K HA 0.414 5.045 4.320 0.519 0.000 0.250 61 K C -1.171 175.611 176.600 0.303 0.000 0.952 61 K CA -0.715 55.690 56.287 0.197 0.000 0.857 61 K CB 0.801 33.334 32.500 0.055 0.000 1.123 61 K HN 0.851 nan 8.250 nan 0.000 0.433 62 H N 4.619 123.838 119.070 0.248 0.000 3.138 62 H HA 0.021 4.890 4.556 0.521 0.000 0.275 62 H C 0.867 176.149 175.328 -0.076 0.000 0.997 62 H CA 0.706 56.790 56.048 0.059 0.000 1.460 62 H CB 0.562 30.488 29.762 0.273 0.000 1.524 62 H HN 0.680 nan 8.280 nan 0.000 0.532 63 M N 3.125 122.542 119.600 -0.305 0.000 2.394 63 M HA -0.090 4.701 4.480 0.519 0.000 0.264 63 M C 1.815 177.911 176.300 -0.340 0.000 1.073 63 M CA 1.206 56.348 55.300 -0.263 0.000 1.111 63 M CB 0.223 32.701 32.600 -0.203 0.000 1.401 63 M HN 0.718 nan 8.290 nan 0.000 0.448 64 E N -1.134 118.709 120.200 -0.595 0.000 2.140 64 E HA -0.071 4.591 4.350 0.519 0.000 0.191 64 E C 1.811 178.247 176.600 -0.274 0.000 0.973 64 E CA 1.778 57.929 56.400 -0.414 0.000 0.829 64 E CB -0.634 28.826 29.700 -0.400 0.000 0.781 64 E HN 0.526 nan 8.360 nan 0.000 0.466 65 T N -2.373 112.015 114.554 -0.275 0.000 3.054 65 T HA 0.275 4.937 4.350 0.519 0.000 0.259 65 T C 1.666 176.346 174.700 -0.034 0.000 1.092 65 T CA 0.666 62.749 62.100 -0.027 0.000 1.121 65 T CB 0.205 69.196 68.868 0.205 0.000 0.912 65 T HN 0.366 nan 8.240 nan 0.000 0.489 66 G N 1.847 110.595 108.800 -0.087 0.000 2.143 66 G HA2 -0.233 4.038 3.960 0.519 0.000 0.248 66 G HA3 -0.233 4.038 3.960 0.519 0.000 0.248 66 G C -0.102 174.692 174.900 -0.177 0.000 0.991 66 G CA -0.082 44.948 45.100 -0.117 0.000 0.689 66 G HN 0.613 nan 8.290 nan 0.000 0.522 67 N N 0.511 119.154 118.700 -0.094 0.000 2.483 67 N HA 0.369 5.420 4.740 0.519 0.000 0.269 67 N C -0.123 175.150 175.510 -0.395 0.000 1.209 67 N CA -0.082 52.834 53.050 -0.223 0.000 0.969 67 N CB 0.414 38.776 38.487 -0.209 0.000 1.173 67 N HN 0.324 nan 8.380 nan 0.000 0.475 68 H N 1.063 120.012 119.070 -0.202 0.000 2.458 68 H HA 0.351 5.217 4.556 0.517 0.000 0.330 68 H C -0.604 174.550 175.328 -0.290 0.000 1.111 68 H CA 0.092 56.066 56.048 -0.124 0.000 1.245 68 H CB 0.816 30.575 29.762 -0.006 0.000 1.456 68 H HN 0.465 nan 8.280 nan 0.000 0.488 69 Y N -0.535 119.930 120.300 0.275 0.000 2.609 69 Y HA 0.459 5.316 4.550 0.512 0.000 0.342 69 Y C -0.095 175.877 175.900 0.120 0.000 1.058 69 Y CA -1.120 57.122 58.100 0.237 0.000 1.055 69 Y CB 1.541 40.142 38.460 0.236 0.000 1.292 69 Y HN 0.687 nan 8.280 nan 0.000 0.476 70 A N 2.882 125.898 122.820 0.328 0.000 2.276 70 A HA 0.624 5.255 4.320 0.519 0.000 0.300 70 A C -0.640 177.003 177.584 0.099 0.000 1.235 70 A CA -0.523 51.614 52.037 0.167 0.000 0.867 70 A CB 0.157 19.282 19.000 0.209 0.000 1.137 70 A HN 0.782 nan 8.150 nan 0.000 0.527 71 M N 3.303 122.913 119.600 0.018 0.000 2.205 71 M HA 0.387 5.179 4.480 0.519 0.000 0.344 71 M C -0.409 175.877 176.300 -0.022 0.000 1.085 71 M CA -0.465 54.813 55.300 -0.036 0.000 1.001 71 M CB 1.000 33.540 32.600 -0.100 0.000 1.626 71 M HN 0.692 nan 8.290 nan 0.000 0.442 72 K N 5.757 126.141 120.400 -0.028 0.000 2.183 72 K HA 0.491 5.122 4.320 0.519 0.000 0.274 72 K C -1.270 175.259 176.600 -0.118 0.000 1.009 72 K CA -0.509 55.750 56.287 -0.045 0.000 0.888 72 K CB 0.848 33.340 32.500 -0.013 0.000 1.078 72 K HN 0.673 nan 8.250 nan 0.000 0.459 73 I N 6.152 126.631 120.570 -0.152 0.000 2.354 73 I HA 0.221 4.702 4.170 0.519 0.000 0.286 73 I C -0.900 175.056 176.117 -0.268 0.000 1.007 73 I CA -1.012 60.109 61.300 -0.299 0.000 1.167 73 I CB 1.001 38.876 38.000 -0.209 0.000 1.320 73 I HN 0.438 nan 8.210 nan 0.000 0.458 74 L N 5.442 126.447 121.223 -0.363 0.000 2.295 74 L HA 0.359 5.011 4.340 0.519 0.000 0.285 74 L C 0.321 176.976 176.870 -0.359 0.000 1.035 74 L CA -0.046 54.621 54.840 -0.289 0.000 0.806 74 L CB 1.140 43.021 42.059 -0.297 0.000 1.214 74 L HN 0.527 nan 8.230 nan 0.000 0.426 75 D N 3.432 123.695 120.400 -0.227 0.000 2.316 75 D HA 0.069 5.021 4.640 0.519 0.000 0.245 75 D C 0.928 177.104 176.300 -0.206 0.000 1.171 75 D CA -0.159 53.719 54.000 -0.203 0.000 0.856 75 D CB 1.194 41.930 40.800 -0.106 0.000 1.090 75 D HN 0.460 nan 8.370 nan 0.000 0.476 76 K N 2.574 122.798 120.400 -0.294 0.000 2.044 76 K HA -0.231 4.401 4.320 0.519 0.000 0.210 76 K C 1.931 178.519 176.600 -0.021 0.000 1.049 76 K CA 1.501 57.591 56.287 -0.329 0.000 0.927 76 K CB 0.112 32.403 32.500 -0.348 0.000 0.713 76 K HN 0.575 nan 8.250 nan 0.000 0.443 77 Q N 0.537 120.336 119.800 -0.002 0.000 2.096 77 Q HA -0.196 4.456 4.340 0.519 0.000 0.204 77 Q C 2.167 178.203 176.000 0.059 0.000 0.982 77 Q CA 1.446 57.278 55.803 0.048 0.000 0.850 77 Q CB -0.104 28.649 28.738 0.025 0.000 0.901 77 Q HN 0.251 nan 8.270 nan 0.000 0.422 78 K N 0.519 120.940 120.400 0.035 0.000 2.148 78 K HA -0.112 4.520 4.320 0.519 0.000 0.204 78 K C 1.944 178.610 176.600 0.110 0.000 1.050 78 K CA 0.809 57.132 56.287 0.059 0.000 0.942 78 K CB 0.150 32.672 32.500 0.036 0.000 0.724 78 K HN 0.009 nan 8.250 nan 0.000 0.446 79 V N 0.757 120.735 119.914 0.106 0.000 2.343 79 V HA -0.223 4.208 4.120 0.519 0.000 0.247 79 V C 2.231 178.439 176.094 0.191 0.000 1.051 79 V CA 1.505 63.906 62.300 0.168 0.000 1.036 79 V CB -0.160 31.767 31.823 0.174 0.000 0.654 79 V HN 0.157 nan 8.190 nan 0.000 0.451 80 V N -0.511 119.516 119.914 0.188 0.000 2.515 80 V HA -0.187 4.245 4.120 0.519 0.000 0.250 80 V C 2.301 178.447 176.094 0.087 0.000 1.058 80 V CA 1.657 64.034 62.300 0.127 0.000 1.064 80 V CB -0.640 31.253 31.823 0.118 0.000 0.675 80 V HN 0.527 nan 8.190 nan 0.000 0.461 81 K N -0.266 120.190 120.400 0.093 0.000 2.305 81 K HA 0.148 4.780 4.320 0.519 0.000 0.199 81 K C 1.542 178.199 176.600 0.095 0.000 1.047 81 K CA 0.691 57.024 56.287 0.077 0.000 0.976 81 K CB 0.075 32.615 32.500 0.066 0.000 0.765 81 K HN 0.391 nan 8.250 nan 0.000 0.474 82 L N 0.165 121.470 121.223 0.137 0.000 2.628 82 L HA 0.142 4.794 4.340 0.519 0.000 0.229 82 L C -0.090 176.878 176.870 0.164 0.000 1.137 82 L CA -0.156 54.795 54.840 0.186 0.000 0.909 82 L CB 0.065 42.313 42.059 0.316 0.000 1.137 82 L HN 0.000 nan 8.230 nan 0.000 0.470 83 K N 1.200 121.660 120.400 0.100 0.000 3.125 83 K HA -0.171 4.460 4.320 0.519 0.000 0.268 83 K C 0.340 176.951 176.600 0.017 0.000 1.078 83 K CA 0.346 56.659 56.287 0.042 0.000 0.775 83 K CB -0.936 31.581 32.500 0.029 0.000 1.253 83 K HN 0.203 nan 8.250 nan 0.000 0.486 84 Q N -0.721 119.112 119.800 0.056 0.000 2.182 84 Q HA 0.293 4.945 4.340 0.519 0.000 0.270 84 Q C 1.153 177.196 176.000 0.072 0.000 0.861 84 Q CA -0.032 55.797 55.803 0.043 0.000 1.098 84 Q CB 0.303 29.034 28.738 -0.012 0.000 1.188 84 Q HN 0.468 nan 8.270 nan 0.000 0.464 85 I N -0.070 120.508 120.570 0.015 0.000 2.162 85 I HA -0.227 4.255 4.170 0.519 0.000 0.238 85 I C 2.251 178.372 176.117 0.006 0.000 1.076 85 I CA 1.039 62.328 61.300 -0.018 0.000 1.353 85 I CB 0.045 37.889 38.000 -0.260 0.000 1.063 85 I HN 0.144 nan 8.210 nan 0.000 0.408 86 E N 0.684 120.849 120.200 -0.058 0.000 2.130 86 E HA -0.260 4.402 4.350 0.519 0.000 0.196 86 E C 2.034 178.698 176.600 0.106 0.000 0.998 86 E CA 1.785 58.176 56.400 -0.014 0.000 0.806 86 E CB -0.227 29.427 29.700 -0.076 0.000 0.738 86 E HN 0.548 nan 8.360 nan 0.000 0.459 87 H N -1.734 117.382 119.070 0.077 0.000 2.357 87 H HA -0.036 4.833 4.556 0.522 0.000 0.301 87 H C 1.847 177.238 175.328 0.106 0.000 1.082 87 H CA 1.425 57.531 56.048 0.098 0.000 1.342 87 H CB 0.166 29.978 29.762 0.083 0.000 1.389 87 H HN 0.145 nan 8.280 nan 0.000 0.511 88 T N 0.873 115.575 114.554 0.247 0.000 2.867 88 T HA -0.092 4.569 4.350 0.519 0.000 0.268 88 T C 2.057 176.955 174.700 0.330 0.000 1.057 88 T CA 0.788 63.043 62.100 0.257 0.000 1.136 88 T CB -0.099 68.951 68.868 0.303 0.000 0.874 88 T HN 0.214 nan 8.240 nan 0.000 0.466 89 L N 0.897 122.295 121.223 0.291 0.000 2.131 89 L HA -0.003 4.649 4.340 0.519 0.000 0.206 89 L C 2.485 179.452 176.870 0.162 0.000 1.087 89 L CA 0.670 55.652 54.840 0.236 0.000 0.767 89 L CB -0.536 41.617 42.059 0.156 0.000 0.917 89 L HN 0.148 nan 8.230 nan 0.000 0.441 90 N N 0.184 119.005 118.700 0.202 0.000 2.166 90 N HA -0.227 4.825 4.740 0.519 0.000 0.186 90 N C 1.724 177.383 175.510 0.249 0.000 1.019 90 N CA 1.223 54.421 53.050 0.248 0.000 0.856 90 N CB -0.098 38.560 38.487 0.286 0.000 0.993 90 N HN 0.434 nan 8.380 nan 0.000 0.426 91 E N 0.996 121.330 120.200 0.223 0.000 2.031 91 E HA -0.167 4.494 4.350 0.519 0.000 0.193 91 E C 1.878 178.562 176.600 0.139 0.000 0.994 91 E CA 1.003 57.534 56.400 0.219 0.000 0.800 91 E CB 0.099 29.911 29.700 0.185 0.000 0.752 91 E HN 0.039 nan 8.360 nan 0.000 0.447 92 K N 0.962 121.398 120.400 0.059 0.000 2.057 92 K HA -0.176 4.456 4.320 0.519 0.000 0.206 92 K C 2.276 178.814 176.600 -0.103 0.000 1.050 92 K CA 1.232 57.444 56.287 -0.126 0.000 0.935 92 K CB -0.204 31.982 32.500 -0.524 0.000 0.715 92 K HN 0.058 nan 8.250 nan 0.000 0.439 93 R N 0.338 120.814 120.500 -0.039 0.000 2.073 93 R HA 0.017 4.669 4.340 0.519 0.000 0.229 93 R C 2.457 178.856 176.300 0.164 0.000 1.120 93 R CA 1.068 57.149 56.100 -0.032 0.000 0.967 93 R CB -0.135 30.088 30.300 -0.128 0.000 0.862 93 R HN 0.159 nan 8.270 nan 0.000 0.436 94 I N 0.596 121.350 120.570 0.307 0.000 2.252 94 I HA -0.278 4.204 4.170 0.519 0.000 0.245 94 I C 2.328 178.564 176.117 0.198 0.000 1.102 94 I CA 1.016 62.570 61.300 0.424 0.000 1.385 94 I CB -0.166 38.106 38.000 0.454 0.000 1.064 94 I HN 0.282 nan 8.210 nan 0.000 0.414 95 L N 0.679 121.903 121.223 0.002 0.000 2.093 95 L HA -0.230 4.422 4.340 0.519 0.000 0.208 95 L C 2.665 179.485 176.870 -0.083 0.000 1.085 95 L CA 1.383 56.102 54.840 -0.202 0.000 0.755 95 L CB -0.226 41.703 42.059 -0.215 0.000 0.904 95 L HN 0.395 nan 8.230 nan 0.000 0.435 96 Q N -0.792 118.986 119.800 -0.036 0.000 2.297 96 Q HA -0.053 4.599 4.340 0.519 0.000 0.204 96 Q C 1.715 177.729 176.000 0.024 0.000 0.962 96 Q CA 1.401 57.183 55.803 -0.035 0.000 0.879 96 Q CB -0.373 28.321 28.738 -0.073 0.000 0.947 96 Q HN 0.325 nan 8.270 nan 0.000 0.462 97 A N 0.847 123.731 122.820 0.107 0.000 2.081 97 A HA 0.295 4.926 4.320 0.519 0.000 0.214 97 A C 0.968 178.770 177.584 0.363 0.000 1.158 97 A CA 0.381 52.523 52.037 0.175 0.000 0.724 97 A CB -0.182 18.881 19.000 0.105 0.000 0.826 97 A HN 0.319 nan 8.150 nan 0.000 0.463 98 V N -1.823 118.285 119.914 0.324 0.000 3.036 98 V HA 0.534 4.965 4.120 0.519 0.000 0.308 98 V C -0.159 176.091 176.094 0.259 0.000 1.070 98 V CA -0.918 61.604 62.300 0.369 0.000 1.056 98 V CB 1.352 33.338 31.823 0.271 0.000 1.084 98 V HN 0.365 nan 8.190 nan 0.000 0.471 99 N N 0.916 119.798 118.700 0.304 0.000 2.875 99 N HA 0.335 5.387 4.740 0.519 0.000 0.253 99 N C -2.285 173.257 175.510 0.052 0.000 1.296 99 N CA -0.153 52.985 53.050 0.147 0.000 0.816 99 N CB 1.500 40.065 38.487 0.129 0.000 1.504 99 N HN 0.723 nan 8.380 nan 0.000 0.582 100 F N 3.111 122.927 119.950 -0.224 0.000 2.626 100 F HA 0.588 5.407 4.527 0.486 0.000 0.311 100 F C -1.761 173.864 175.800 -0.292 0.000 1.088 100 F CA -1.791 55.996 58.000 -0.355 0.000 0.949 100 F CB 2.015 40.717 39.000 -0.497 0.000 1.322 100 F HN 0.187 nan 8.300 nan 0.000 0.461 101 P HA 0.015 nan 4.420 nan 0.000 0.233 101 P C 0.110 177.003 177.300 -0.679 0.000 1.167 101 P CA 1.192 63.736 63.100 -0.927 0.000 0.770 101 P CB 0.032 30.820 31.700 -1.521 0.000 0.837 102 F N -1.387 118.550 119.950 -0.021 0.000 2.698 102 F HA 0.312 4.883 4.527 0.073 0.000 0.304 102 F C 0.592 176.489 175.800 0.162 0.000 1.108 102 F CA -0.736 57.322 58.000 0.096 0.000 1.263 102 F CB -0.231 38.859 39.000 0.151 0.000 1.013 102 F HN -0.235 nan 8.300 nan 0.000 0.532 103 L N 1.290 122.678 121.223 0.275 0.000 2.329 103 L HA 0.535 5.186 4.340 0.519 0.000 0.279 103 L C 0.056 177.022 176.870 0.159 0.000 1.014 103 L CA -1.464 53.533 54.840 0.263 0.000 0.814 103 L CB 2.038 44.263 42.059 0.277 0.000 1.257 103 L HN -0.136 nan 8.230 nan 0.000 0.424 104 V N 0.246 120.259 119.914 0.165 0.000 2.763 104 V HA 0.114 4.546 4.120 0.519 0.000 0.306 104 V C 0.230 176.355 176.094 0.051 0.000 1.059 104 V CA -0.441 61.927 62.300 0.115 0.000 1.138 104 V CB 0.176 32.084 31.823 0.141 0.000 0.940 104 V HN 0.730 nan 8.190 nan 0.000 0.489 105 K N 3.077 123.505 120.400 0.047 0.000 2.234 105 K HA 0.516 5.148 4.320 0.519 0.000 0.282 105 K C -0.672 175.922 176.600 -0.010 0.000 1.039 105 K CA -0.696 55.596 56.287 0.009 0.000 0.928 105 K CB 1.361 33.870 32.500 0.015 0.000 1.039 105 K HN 0.783 nan 8.250 nan 0.000 0.470 106 L N 4.183 125.372 121.223 -0.057 0.000 2.264 106 L HA 0.153 4.804 4.340 0.519 0.000 0.289 106 L C 0.798 177.560 176.870 -0.180 0.000 1.044 106 L CA 0.315 55.102 54.840 -0.088 0.000 0.807 106 L CB 0.847 42.855 42.059 -0.085 0.000 1.192 106 L HN 0.692 nan 8.230 nan 0.000 0.425 107 E N 4.331 124.350 120.200 -0.302 0.000 2.132 107 E HA 0.160 4.821 4.350 0.519 0.000 0.193 107 E C -0.542 175.495 176.600 -0.939 0.000 0.951 107 E CA 0.921 56.897 56.400 -0.707 0.000 0.843 107 E CB 0.258 29.363 29.700 -0.992 0.000 0.807 107 E HN 0.514 nan 8.360 nan 0.000 0.467 108 F N -0.014 119.882 119.950 -0.091 0.000 2.599 108 F HA 0.368 5.210 4.527 0.524 0.000 0.311 108 F C -0.064 175.767 175.800 0.051 0.000 1.076 108 F CA -1.091 56.922 58.000 0.022 0.000 0.937 108 F CB 1.925 40.997 39.000 0.121 0.000 1.282 108 F HN -0.276 nan 8.300 nan 0.000 0.460 109 S N 1.224 117.119 115.700 0.326 0.000 2.564 109 S HA 0.938 5.720 4.470 0.519 0.000 0.274 109 S C -1.262 173.597 174.600 0.432 0.000 1.124 109 S CA -0.759 57.566 58.200 0.209 0.000 0.869 109 S CB 2.320 65.521 63.200 0.002 0.000 1.105 109 S HN 0.836 nan 8.310 nan 0.000 0.472 110 F N -1.447 118.734 119.950 0.384 0.000 2.858 110 F HA 0.823 5.662 4.527 0.519 0.000 0.319 110 F C -1.598 174.456 175.800 0.424 0.000 1.166 110 F CA -1.265 56.946 58.000 0.351 0.000 0.899 110 F CB 0.922 40.052 39.000 0.217 0.000 1.332 110 F HN 0.818 nan 8.300 nan 0.000 0.461 111 K N -0.316 120.404 120.400 0.533 0.000 2.480 111 K HA 0.800 5.432 4.320 0.519 0.000 0.258 111 K C -2.105 174.715 176.600 0.366 0.000 0.990 111 K CA -0.889 55.601 56.287 0.338 0.000 0.857 111 K CB 2.841 35.392 32.500 0.086 0.000 1.384 111 K HN 0.750 nan 8.250 nan 0.000 0.446 112 D N -0.936 119.638 120.400 0.291 0.000 2.837 112 D HA 0.154 5.105 4.640 0.519 0.000 0.294 112 D C 0.032 176.396 176.300 0.106 0.000 1.158 112 D CA -0.824 53.298 54.000 0.203 0.000 1.073 112 D CB 0.158 41.100 40.800 0.236 0.000 1.419 112 D HN 0.606 nan 8.370 nan 0.000 0.584 113 N N -1.029 117.719 118.700 0.081 0.000 2.205 113 N HA -0.119 4.933 4.740 0.519 0.000 0.186 113 N C 1.111 176.633 175.510 0.020 0.000 1.015 113 N CA 1.280 54.358 53.050 0.047 0.000 0.862 113 N CB 0.031 38.542 38.487 0.041 0.000 0.986 113 N HN 0.191 nan 8.380 nan 0.000 0.429 114 S N -0.806 114.904 115.700 0.017 0.000 2.545 114 S HA 0.200 4.981 4.470 0.519 0.000 0.232 114 S C 0.118 174.641 174.600 -0.130 0.000 1.070 114 S CA -0.109 58.073 58.200 -0.030 0.000 0.923 114 S CB 0.341 63.540 63.200 -0.002 0.000 0.806 114 S HN 0.256 nan 8.310 nan 0.000 0.506 115 N N 0.387 118.987 118.700 -0.166 0.000 2.509 115 N HA 0.504 5.555 4.740 0.519 0.000 0.280 115 N C -1.501 173.650 175.510 -0.598 0.000 1.306 115 N CA -0.475 52.310 53.050 -0.441 0.000 0.782 115 N CB 1.470 39.588 38.487 -0.615 0.000 1.493 115 N HN 0.058 nan 8.380 nan 0.000 0.498 116 L N 0.947 121.646 121.223 -0.873 0.000 2.334 116 L HA 0.541 5.193 4.340 0.519 0.000 0.276 116 L C -1.272 175.060 176.870 -0.896 0.000 1.014 116 L CA -0.764 53.511 54.840 -0.942 0.000 0.815 116 L CB 0.894 42.157 42.059 -1.327 0.000 1.268 116 L HN 0.436 nan 8.230 nan 0.000 0.428 117 Y N 2.305 122.336 120.300 -0.447 0.000 2.442 117 Y HA 0.602 5.462 4.550 0.517 0.000 0.344 117 Y C -0.241 175.454 175.900 -0.342 0.000 0.976 117 Y CA -0.697 57.080 58.100 -0.538 0.000 1.040 117 Y CB 2.249 39.982 38.460 -1.211 0.000 1.228 117 Y HN 0.416 nan 8.280 nan 0.000 0.451 118 M N 4.055 123.610 119.600 -0.075 0.000 1.999 118 M HA 0.369 5.161 4.480 0.519 0.000 0.299 118 M C -1.449 174.826 176.300 -0.040 0.000 0.900 118 M CA -0.614 54.676 55.300 -0.017 0.000 0.904 118 M CB 1.273 33.902 32.600 0.048 0.000 1.477 118 M HN 0.326 nan 8.290 nan 0.000 0.403 119 V N 4.732 124.617 119.914 -0.048 0.000 2.488 119 V HA 0.399 4.830 4.120 0.519 0.000 0.277 119 V C 0.232 176.319 176.094 -0.011 0.000 1.046 119 V CA 0.226 62.498 62.300 -0.046 0.000 0.986 119 V CB 0.945 32.719 31.823 -0.080 0.000 0.989 119 V HN 0.865 nan 8.190 nan 0.000 0.475 120 M N 2.489 122.136 119.600 0.078 0.000 2.755 120 M HA 0.473 5.264 4.480 0.519 0.000 0.298 120 M C -0.098 176.388 176.300 0.310 0.000 1.251 120 M CA -0.734 54.644 55.300 0.129 0.000 0.817 120 M CB 2.122 34.800 32.600 0.131 0.000 1.760 120 M HN 0.507 nan 8.290 nan 0.000 0.473 121 E N 1.177 121.541 120.200 0.274 0.000 2.351 121 E HA 0.007 4.668 4.350 0.519 0.000 0.266 121 E C -1.460 175.327 176.600 0.312 0.000 1.031 121 E CA -0.020 56.574 56.400 0.323 0.000 0.911 121 E CB 0.609 30.424 29.700 0.191 0.000 0.986 121 E HN 0.344 nan 8.360 nan 0.000 0.446 122 Y N 3.097 123.513 120.300 0.194 0.000 2.526 122 Y HA 0.203 5.073 4.550 0.534 0.000 0.330 122 Y C -0.562 175.405 175.900 0.112 0.000 1.156 122 Y CA -0.862 57.321 58.100 0.139 0.000 1.419 122 Y CB 0.589 39.124 38.460 0.125 0.000 1.250 122 Y HN 0.431 nan 8.280 nan 0.000 0.540 123 A N 8.960 131.593 122.820 -0.313 0.000 2.277 123 A HA 0.501 5.133 4.320 0.519 0.000 0.318 123 A C -2.271 174.957 177.584 -0.594 0.000 1.339 123 A CA -1.596 50.240 52.037 -0.334 0.000 0.875 123 A CB 0.670 19.655 19.000 -0.025 0.000 1.158 123 A HN 0.660 nan 8.150 nan 0.000 0.514 124 P HA 0.031 nan 4.420 nan 0.000 0.231 124 P C 1.411 178.499 177.300 -0.354 0.000 1.168 124 P CA 1.152 63.727 63.100 -0.875 0.000 0.779 124 P CB 0.360 30.953 31.700 -1.846 0.000 0.844 125 G N -0.740 107.892 108.800 -0.280 0.000 2.776 125 G HA2 0.299 4.571 3.960 0.519 0.000 0.209 125 G HA3 0.299 4.571 3.960 0.519 0.000 0.209 125 G C 0.837 175.710 174.900 -0.044 0.000 1.145 125 G CA 0.401 45.432 45.100 -0.116 0.000 0.791 125 G HN 0.556 nan 8.290 nan 0.000 0.530 126 G N -0.091 108.467 108.800 -0.404 0.000 2.741 126 G HA2 -0.182 4.089 3.960 0.519 0.000 0.222 126 G HA3 -0.182 4.089 3.960 0.519 0.000 0.222 126 G C -0.306 174.478 174.900 -0.194 0.000 1.364 126 G CA -0.283 44.320 45.100 -0.829 0.000 0.866 126 G HN 0.542 nan 8.290 nan 0.000 0.555 127 E N -0.363 119.775 120.200 -0.104 0.000 2.319 127 E HA 0.441 5.102 4.350 0.519 0.000 0.268 127 E C 1.621 178.356 176.600 0.226 0.000 1.050 127 E CA -0.396 56.069 56.400 0.108 0.000 0.878 127 E CB 1.214 31.013 29.700 0.165 0.000 1.066 127 E HN 0.551 nan 8.360 nan 0.000 0.406 128 M N 1.947 121.658 119.600 0.186 0.000 2.202 128 M HA -0.174 4.617 4.480 0.519 0.000 0.262 128 M C 1.689 178.127 176.300 0.230 0.000 1.063 128 M CA 1.559 56.975 55.300 0.194 0.000 1.097 128 M CB -0.098 32.529 32.600 0.045 0.000 1.382 128 M HN 0.718 nan 8.290 nan 0.000 0.413 129 F N 0.307 120.294 119.950 0.060 0.000 2.091 129 F HA -0.270 4.564 4.527 0.513 0.000 0.299 129 F C 2.360 178.151 175.800 -0.015 0.000 1.103 129 F CA 2.239 60.252 58.000 0.022 0.000 1.228 129 F CB -0.585 38.433 39.000 0.029 0.000 0.984 129 F HN 0.113 nan 8.300 nan 0.000 0.477 130 S N -0.571 115.214 115.700 0.141 0.000 2.359 130 S HA -0.238 4.543 4.470 0.519 0.000 0.224 130 S C 1.917 176.367 174.600 -0.249 0.000 1.035 130 S CA 1.518 59.664 58.200 -0.090 0.000 1.018 130 S CB -0.592 62.473 63.200 -0.225 0.000 0.876 130 S HN 0.544 nan 8.310 nan 0.000 0.448 131 H N -0.160 118.900 119.070 -0.018 0.000 2.395 131 H HA 0.055 4.923 4.556 0.520 0.000 0.299 131 H C 2.195 177.459 175.328 -0.106 0.000 1.070 131 H CA 1.147 57.169 56.048 -0.042 0.000 1.356 131 H CB -0.542 29.195 29.762 -0.041 0.000 1.401 131 H HN 0.270 nan 8.280 nan 0.000 0.524 132 L N 1.333 122.505 121.223 -0.085 0.000 2.093 132 L HA -0.103 4.548 4.340 0.519 0.000 0.208 132 L C 2.404 179.026 176.870 -0.414 0.000 1.085 132 L CA 1.329 55.885 54.840 -0.474 0.000 0.755 132 L CB -0.224 41.478 42.059 -0.596 0.000 0.904 132 L HN -0.053 nan 8.230 nan 0.000 0.435 133 R N -0.347 119.895 120.500 -0.430 0.000 2.066 133 R HA -0.114 4.538 4.340 0.519 0.000 0.232 133 R C 2.382 178.546 176.300 -0.227 0.000 1.131 133 R CA 1.473 57.341 56.100 -0.386 0.000 0.955 133 R CB -0.743 29.246 30.300 -0.518 0.000 0.851 133 R HN 0.434 nan 8.270 nan 0.000 0.432 134 R N 0.781 121.175 120.500 -0.176 0.000 2.082 134 R HA -0.053 4.599 4.340 0.519 0.000 0.234 134 R C 2.310 178.563 176.300 -0.078 0.000 1.136 134 R CA 1.540 57.581 56.100 -0.099 0.000 0.935 134 R CB -0.306 29.956 30.300 -0.064 0.000 0.842 134 R HN 0.130 nan 8.270 nan 0.000 0.430 135 I N -0.370 120.155 120.570 -0.076 0.000 2.614 135 I HA -0.095 4.387 4.170 0.519 0.000 0.258 135 I C 1.794 177.853 176.117 -0.097 0.000 1.189 135 I CA 1.055 62.321 61.300 -0.057 0.000 1.462 135 I CB -0.105 37.889 38.000 -0.010 0.000 1.092 135 I HN 0.705 nan 8.210 nan 0.000 0.442 136 G N 1.674 110.380 108.800 -0.156 0.000 3.757 136 G HA2 -0.296 3.976 3.960 0.519 0.000 0.215 136 G HA3 -0.296 3.976 3.960 0.519 0.000 0.215 136 G C 0.542 175.307 174.900 -0.224 0.000 1.411 136 G CA 0.253 45.259 45.100 -0.156 0.000 0.896 136 G HN 0.511 nan 8.290 nan 0.000 0.581 137 R N -0.938 119.429 120.500 -0.222 0.000 2.734 137 R HA 0.723 5.375 4.340 0.519 0.000 0.271 137 R C -1.339 174.849 176.300 -0.186 0.000 1.021 137 R CA -1.019 54.906 56.100 -0.292 0.000 0.893 137 R CB 0.678 30.893 30.300 -0.141 0.000 1.244 137 R HN 0.265 nan 8.270 nan 0.000 0.464 138 F N 0.959 120.817 119.950 -0.154 0.000 2.397 138 F HA 0.395 5.234 4.527 0.520 0.000 0.331 138 F C 0.906 176.655 175.800 -0.085 0.000 1.090 138 F CA -1.132 56.727 58.000 -0.235 0.000 1.065 138 F CB 1.807 40.565 39.000 -0.403 0.000 1.184 138 F HN 0.717 nan 8.300 nan 0.000 0.499 139 S N 0.689 116.494 115.700 0.175 0.000 2.576 139 S HA 0.081 4.862 4.470 0.519 0.000 0.272 139 S C 0.990 175.674 174.600 0.139 0.000 1.352 139 S CA -0.514 57.757 58.200 0.119 0.000 1.021 139 S CB 0.669 63.916 63.200 0.078 0.000 0.887 139 S HN 0.706 nan 8.310 nan 0.000 0.542 140 E N 1.649 121.916 120.200 0.112 0.000 2.049 140 E HA -0.129 4.532 4.350 0.519 0.000 0.198 140 E C -0.752 175.879 176.600 0.050 0.000 1.007 140 E CA 1.588 58.078 56.400 0.150 0.000 0.809 140 E CB -1.414 28.390 29.700 0.174 0.000 0.749 140 E HN 0.602 nan 8.360 nan 0.000 0.450 141 P HA -0.192 nan 4.420 nan 0.000 0.217 141 P C 0.957 178.179 177.300 -0.131 0.000 1.148 141 P CA 1.406 64.406 63.100 -0.167 0.000 0.828 141 P CB -0.068 31.539 31.700 -0.155 0.000 0.783 142 H N -0.642 118.320 119.070 -0.179 0.000 2.299 142 H HA -0.027 4.837 4.556 0.513 0.000 0.302 142 H C 1.981 177.164 175.328 -0.241 0.000 1.078 142 H CA 1.285 57.157 56.048 -0.292 0.000 1.323 142 H CB -0.267 29.328 29.762 -0.278 0.000 1.381 142 H HN -0.028 nan 8.280 nan 0.000 0.498 143 A N 1.125 124.068 122.820 0.206 0.000 1.948 143 A HA -0.248 4.383 4.320 0.519 0.000 0.220 143 A C 2.361 180.108 177.584 0.273 0.000 1.177 143 A CA 1.819 54.054 52.037 0.331 0.000 0.636 143 A CB -0.737 18.478 19.000 0.359 0.000 0.815 143 A HN 0.505 nan 8.150 nan 0.000 0.449 144 R N -1.782 118.760 120.500 0.070 0.000 2.081 144 R HA -0.162 4.489 4.340 0.519 0.000 0.235 144 R C 1.979 178.234 176.300 -0.077 0.000 1.131 144 R CA 1.778 57.746 56.100 -0.219 0.000 0.960 144 R CB -0.468 29.389 30.300 -0.739 0.000 0.856 144 R HN 0.521 nan 8.270 nan 0.000 0.436 145 F N 0.529 120.305 119.950 -0.291 0.000 2.091 145 F HA -0.280 4.580 4.527 0.554 0.000 0.299 145 F C 1.482 177.146 175.800 -0.227 0.000 1.103 145 F CA 1.562 59.346 58.000 -0.361 0.000 1.228 145 F CB -0.510 38.131 39.000 -0.599 0.000 0.984 145 F HN 0.035 nan 8.300 nan 0.000 0.477 146 Y N 0.259 120.440 120.300 -0.197 0.000 2.220 146 Y HA 0.058 4.910 4.550 0.504 0.000 0.291 146 Y C 2.663 178.497 175.900 -0.111 0.000 1.129 146 Y CA 0.634 58.579 58.100 -0.258 0.000 1.161 146 Y CB -1.640 36.809 38.460 -0.018 0.000 0.997 146 Y HN 0.150 nan 8.280 nan 0.000 0.522 147 A N 0.309 123.287 122.820 0.263 0.000 1.883 147 A HA -0.156 4.476 4.320 0.519 0.000 0.217 147 A C 2.525 180.339 177.584 0.385 0.000 1.186 147 A CA 2.125 54.391 52.037 0.381 0.000 0.624 147 A CB -1.271 18.097 19.000 0.613 0.000 0.822 147 A HN 0.384 nan 8.150 nan 0.000 0.444 148 A N -0.660 122.379 122.820 0.364 0.000 1.908 148 A HA -0.260 4.372 4.320 0.519 0.000 0.218 148 A C 2.117 179.862 177.584 0.267 0.000 1.181 148 A CA 1.813 54.066 52.037 0.359 0.000 0.627 148 A CB -0.619 18.361 19.000 -0.033 0.000 0.818 148 A HN 0.690 nan 8.150 nan 0.000 0.445 149 Q N -0.820 118.932 119.800 -0.081 0.000 2.119 149 Q HA -0.061 4.591 4.340 0.519 0.000 0.201 149 Q C 1.911 177.836 176.000 -0.125 0.000 0.972 149 Q CA 1.080 56.668 55.803 -0.358 0.000 0.847 149 Q CB -0.191 27.974 28.738 -0.956 0.000 0.903 149 Q HN 0.615 nan 8.270 nan 0.000 0.433 150 I N 0.008 120.506 120.570 -0.119 0.000 2.439 150 I HA -0.160 4.322 4.170 0.519 0.000 0.251 150 I C 2.220 178.174 176.117 -0.271 0.000 1.139 150 I CA 0.842 61.969 61.300 -0.288 0.000 1.438 150 I CB -0.706 37.111 38.000 -0.305 0.000 1.085 150 I HN 0.057 nan 8.210 nan 0.000 0.427 151 V N 1.228 121.193 119.914 0.085 0.000 2.295 151 V HA -0.240 4.191 4.120 0.519 0.000 0.246 151 V C 2.570 178.797 176.094 0.222 0.000 1.049 151 V CA 1.482 63.947 62.300 0.274 0.000 1.024 151 V CB -0.412 31.561 31.823 0.251 0.000 0.648 151 V HN 0.323 nan 8.190 nan 0.000 0.447 152 L N -0.531 120.847 121.223 0.257 0.000 2.141 152 L HA -0.137 4.514 4.340 0.519 0.000 0.209 152 L C 2.543 179.566 176.870 0.254 0.000 1.094 152 L CA 1.699 56.740 54.840 0.335 0.000 0.763 152 L CB -0.911 41.529 42.059 0.633 0.000 0.908 152 L HN 0.365 nan 8.230 nan 0.000 0.437 153 T N -0.461 114.224 114.554 0.219 0.000 2.857 153 T HA -0.088 4.573 4.350 0.519 0.000 0.266 153 T C 1.623 176.293 174.700 -0.050 0.000 1.048 153 T CA 1.024 63.154 62.100 0.049 0.000 1.139 153 T CB -0.131 68.797 68.868 0.099 0.000 0.874 153 T HN 0.073 nan 8.240 nan 0.000 0.455 154 F N 1.489 121.299 119.950 -0.234 0.000 2.293 154 F HA 0.171 5.025 4.527 0.546 0.000 0.297 154 F C 2.389 177.888 175.800 -0.501 0.000 1.089 154 F CA -0.084 57.553 58.000 -0.604 0.000 1.377 154 F CB -0.807 37.557 39.000 -1.059 0.000 1.051 154 F HN 0.250 nan 8.300 nan 0.000 0.511 155 E N -0.555 119.676 120.200 0.052 0.000 2.058 155 E HA -0.307 4.355 4.350 0.519 0.000 0.194 155 E C 2.267 178.865 176.600 -0.004 0.000 0.997 155 E CA 1.494 57.946 56.400 0.087 0.000 0.801 155 E CB -0.446 29.315 29.700 0.102 0.000 0.746 155 E HN 0.413 nan 8.360 nan 0.000 0.450 156 Y N 1.071 121.224 120.300 -0.246 0.000 2.114 156 Y HA -0.200 4.669 4.550 0.532 0.000 0.284 156 Y C 1.965 177.714 175.900 -0.251 0.000 1.143 156 Y CA 1.798 59.685 58.100 -0.355 0.000 1.135 156 Y CB -0.440 37.447 38.460 -0.955 0.000 0.980 156 Y HN 0.023 nan 8.280 nan 0.000 0.499 157 L N -0.673 120.351 121.223 -0.331 0.000 2.046 157 L HA -0.268 4.383 4.340 0.519 0.000 0.208 157 L C 2.445 179.222 176.870 -0.154 0.000 1.077 157 L CA 1.522 56.186 54.840 -0.293 0.000 0.747 157 L CB -0.723 41.336 42.059 0.000 0.000 0.896 157 L HN 0.304 nan 8.230 nan 0.000 0.432 158 H N -1.022 117.927 119.070 -0.202 0.000 2.428 158 H HA -0.075 4.797 4.556 0.527 0.000 0.296 158 H C 2.579 177.800 175.328 -0.179 0.000 1.062 158 H CA 1.188 57.139 56.048 -0.162 0.000 1.350 158 H CB -0.399 29.332 29.762 -0.052 0.000 1.403 158 H HN 0.358 nan 8.280 nan 0.000 0.533 159 S N 0.241 115.895 115.700 -0.077 0.000 2.447 159 S HA -0.072 4.710 4.470 0.519 0.000 0.233 159 S C 1.452 175.905 174.600 -0.245 0.000 1.006 159 S CA 0.573 58.693 58.200 -0.133 0.000 0.957 159 S CB -0.234 62.898 63.200 -0.114 0.000 0.773 159 S HN 0.098 nan 8.310 nan 0.000 0.507 160 L N 2.333 123.307 121.223 -0.416 0.000 2.653 160 L HA 0.322 4.974 4.340 0.519 0.000 0.232 160 L C 0.213 176.819 176.870 -0.439 0.000 1.169 160 L CA 0.158 54.656 54.840 -0.571 0.000 0.951 160 L CB -1.140 40.237 42.059 -1.137 0.000 1.181 160 L HN 0.245 nan 8.230 nan 0.000 0.460 161 D N -1.137 119.097 120.400 -0.277 0.000 2.882 161 D HA -0.217 4.734 4.640 0.519 0.000 0.229 161 D C 0.097 176.264 176.300 -0.222 0.000 1.167 161 D CA 0.495 54.362 54.000 -0.222 0.000 0.759 161 D CB -0.648 40.035 40.800 -0.195 0.000 1.088 161 D HN 0.110 nan 8.370 nan 0.000 0.425 162 L N 0.811 121.902 121.223 -0.219 0.000 2.307 162 L HA 0.478 5.130 4.340 0.519 0.000 0.282 162 L C 0.746 177.577 176.870 -0.064 0.000 1.051 162 L CA -0.520 54.245 54.840 -0.125 0.000 0.804 162 L CB 1.342 43.332 42.059 -0.116 0.000 1.197 162 L HN -0.012 nan 8.230 nan 0.000 0.431 163 I N 2.473 123.004 120.570 -0.065 0.000 2.460 163 I HA 0.187 4.669 4.170 0.519 0.000 0.298 163 I C 0.137 176.267 176.117 0.021 0.000 0.989 163 I CA -0.675 60.578 61.300 -0.078 0.000 1.173 163 I CB 1.663 39.588 38.000 -0.125 0.000 1.338 163 I HN 0.555 nan 8.210 nan 0.000 0.456 164 Y N 4.762 124.981 120.300 -0.135 0.000 2.239 164 Y HA 0.153 5.034 4.550 0.552 0.000 0.293 164 Y C 1.360 177.215 175.900 -0.075 0.000 1.126 164 Y CA 0.755 58.764 58.100 -0.153 0.000 1.128 164 Y CB 0.286 38.673 38.460 -0.121 0.000 1.066 164 Y HN 0.549 nan 8.280 nan 0.000 0.516 165 R N 0.072 120.434 120.500 -0.230 0.000 3.963 165 R HA -0.204 4.447 4.340 0.519 0.000 0.394 165 R C -0.886 175.340 176.300 -0.123 0.000 1.131 165 R CA 1.036 57.047 56.100 -0.148 0.000 1.059 165 R CB -2.043 28.217 30.300 -0.066 0.000 1.614 165 R HN 0.408 nan 8.270 nan 0.000 0.546 166 D N 0.156 120.321 120.400 -0.392 0.000 3.404 166 D HA 0.118 5.069 4.640 0.519 0.000 0.329 166 D C -1.115 175.197 176.300 0.020 0.000 1.421 166 D CA -0.401 53.498 54.000 -0.168 0.000 0.742 166 D CB 0.335 40.989 40.800 -0.243 0.000 1.290 166 D HN 0.060 nan 8.370 nan 0.000 0.600 167 L N 2.335 123.719 121.223 0.267 0.000 2.433 167 L HA 0.334 4.985 4.340 0.519 0.000 0.275 167 L C -0.137 176.625 176.870 -0.180 0.000 1.128 167 L CA 0.716 55.739 54.840 0.304 0.000 0.875 167 L CB -0.136 42.192 42.059 0.449 0.000 1.171 167 L HN 0.165 nan 8.230 nan 0.000 0.463 168 K N 3.416 123.688 120.400 -0.213 0.000 2.587 168 K HA 0.444 5.075 4.320 0.519 0.000 0.276 168 K C -2.852 173.687 176.600 -0.101 0.000 0.956 168 K CA -1.581 54.421 56.287 -0.475 0.000 0.857 168 K CB 1.066 33.277 32.500 -0.481 0.000 1.431 168 K HN 0.031 nan 8.250 nan 0.000 0.420 169 P HA -0.170 nan 4.420 nan 0.000 0.218 169 P C 0.336 177.734 177.300 0.162 0.000 1.146 169 P CA 1.375 64.559 63.100 0.140 0.000 0.813 169 P CB 0.185 32.040 31.700 0.258 0.000 0.778 170 E N -1.163 119.097 120.200 0.101 0.000 2.274 170 E HA -0.079 4.583 4.350 0.519 0.000 0.194 170 E C 1.035 177.668 176.600 0.055 0.000 0.996 170 E CA 0.724 57.137 56.400 0.022 0.000 0.840 170 E CB -0.545 29.079 29.700 -0.127 0.000 0.772 170 E HN 0.248 nan 8.360 nan 0.000 0.491 171 N N -0.238 118.499 118.700 0.063 0.000 2.235 171 N HA 0.131 5.183 4.740 0.519 0.000 0.209 171 N C -0.742 174.834 175.510 0.109 0.000 1.122 171 N CA 0.143 53.257 53.050 0.106 0.000 0.845 171 N CB 0.641 39.212 38.487 0.140 0.000 1.004 171 N HN 0.085 nan 8.380 nan 0.000 0.499 172 L N 1.343 122.613 121.223 0.078 0.000 2.301 172 L HA 0.431 5.082 4.340 0.519 0.000 0.278 172 L C -0.304 176.598 176.870 0.053 0.000 1.022 172 L CA -0.422 54.442 54.840 0.040 0.000 0.854 172 L CB 0.815 42.859 42.059 -0.026 0.000 1.226 172 L HN -0.161 nan 8.230 nan 0.000 0.429 173 M N 3.863 123.513 119.600 0.083 0.000 2.255 173 M HA 0.433 5.225 4.480 0.519 0.000 0.336 173 M C -0.050 176.282 176.300 0.053 0.000 1.135 173 M CA -0.360 54.996 55.300 0.092 0.000 1.145 173 M CB 1.727 34.409 32.600 0.138 0.000 1.473 173 M HN 0.324 nan 8.290 nan 0.000 0.462 174 I N 2.249 122.845 120.570 0.043 0.000 2.336 174 I HA 0.192 4.673 4.170 0.519 0.000 0.292 174 I C 0.065 176.186 176.117 0.007 0.000 0.991 174 I CA -0.766 60.560 61.300 0.044 0.000 1.227 174 I CB 1.259 39.291 38.000 0.053 0.000 1.366 174 I HN 0.621 nan 8.210 nan 0.000 0.466 175 D N 4.480 124.904 120.400 0.040 0.000 2.478 175 D HA 0.043 4.995 4.640 0.519 0.000 0.269 175 D C 0.717 176.981 176.300 -0.060 0.000 1.232 175 D CA -0.451 53.536 54.000 -0.023 0.000 1.059 175 D CB 0.677 41.499 40.800 0.036 0.000 1.104 175 D HN 0.538 nan 8.370 nan 0.000 0.566 176 Q N -1.392 118.349 119.800 -0.099 0.000 2.170 176 Q HA -0.189 4.463 4.340 0.519 0.000 0.203 176 Q C 1.668 177.655 176.000 -0.021 0.000 0.976 176 Q CA 1.129 56.877 55.803 -0.092 0.000 0.858 176 Q CB 0.012 28.717 28.738 -0.055 0.000 0.907 176 Q HN 0.544 nan 8.270 nan 0.000 0.433 177 Q N -1.309 118.521 119.800 0.049 0.000 2.444 177 Q HA 0.034 4.685 4.340 0.519 0.000 0.206 177 Q C 0.456 176.575 176.000 0.200 0.000 0.948 177 Q CA 0.433 56.311 55.803 0.125 0.000 0.946 177 Q CB 0.308 29.142 28.738 0.161 0.000 1.027 177 Q HN 0.633 nan 8.270 nan 0.000 0.513 178 G N 0.137 109.005 108.800 0.112 0.000 2.148 178 G HA2 -0.306 3.965 3.960 0.519 0.000 0.254 178 G HA3 -0.306 3.965 3.960 0.519 0.000 0.254 178 G C -0.314 174.750 174.900 0.274 0.000 0.981 178 G CA 0.297 45.455 45.100 0.097 0.000 0.670 178 G HN 0.343 nan 8.290 nan 0.000 0.528 179 Y N -0.539 119.897 120.300 0.227 0.000 2.408 179 Y HA 0.663 5.478 4.550 0.442 0.000 0.324 179 Y C 1.128 177.099 175.900 0.119 0.000 1.302 179 Y CA -1.189 57.042 58.100 0.218 0.000 1.384 179 Y CB 0.609 39.192 38.460 0.205 0.000 1.367 179 Y HN 0.026 nan 8.280 nan 0.000 0.525 180 I N 2.163 122.836 120.570 0.170 0.000 2.395 180 I HA 0.134 4.615 4.170 0.519 0.000 0.289 180 I C -0.528 175.705 176.117 0.195 0.000 1.023 180 I CA -0.697 60.643 61.300 0.067 0.000 1.350 180 I CB 0.875 38.809 38.000 -0.111 0.000 1.409 180 I HN 0.449 nan 8.210 nan 0.000 0.507 181 Q N 5.842 125.729 119.800 0.146 0.000 2.401 181 Q HA 0.317 4.969 4.340 0.519 0.000 0.260 181 Q C -0.734 175.357 176.000 0.152 0.000 1.034 181 Q CA -0.680 55.227 55.803 0.173 0.000 0.737 181 Q CB 2.244 31.070 28.738 0.146 0.000 1.227 181 Q HN 0.327 nan 8.270 nan 0.000 0.488 182 V N 2.648 122.658 119.914 0.160 0.000 2.485 182 V HA 0.100 4.532 4.120 0.519 0.000 0.287 182 V C 0.866 177.125 176.094 0.274 0.000 1.022 182 V CA 0.574 62.949 62.300 0.124 0.000 1.067 182 V CB 0.802 32.616 31.823 -0.014 0.000 0.967 182 V HN 0.651 nan 8.190 nan 0.000 0.479 183 T N 2.866 117.582 114.554 0.269 0.000 2.919 183 T HA 0.458 5.120 4.350 0.519 0.000 0.282 183 T C -0.415 174.526 174.700 0.401 0.000 1.020 183 T CA -0.185 62.119 62.100 0.339 0.000 0.994 183 T CB 1.095 70.104 68.868 0.236 0.000 1.180 183 T HN 0.924 nan 8.240 nan 0.000 0.566 184 D N 0.301 120.927 120.400 0.377 0.000 4.161 184 D HA -0.153 4.798 4.640 0.519 0.000 0.246 184 D C -0.818 175.630 176.300 0.247 0.000 1.064 184 D CA 0.386 54.532 54.000 0.244 0.000 1.187 184 D CB -1.295 39.565 40.800 0.100 0.000 0.871 184 D HN 0.403 nan 8.370 nan 0.000 0.413 185 F N 0.788 120.801 119.950 0.105 0.000 2.819 185 F HA 0.406 5.225 4.527 0.487 0.000 0.294 185 F C 2.090 177.865 175.800 -0.041 0.000 1.166 185 F CA 0.176 58.242 58.000 0.110 0.000 1.374 185 F CB 0.583 39.699 39.000 0.192 0.000 0.956 185 F HN 0.367 nan 8.300 nan 0.000 0.509 186 G N -0.474 108.248 108.800 -0.130 0.000 2.443 186 G HA2 -0.223 4.049 3.960 0.519 0.000 0.219 186 G HA3 -0.223 4.049 3.960 0.519 0.000 0.219 186 G C 1.084 175.794 174.900 -0.317 0.000 1.131 186 G CA 0.719 45.639 45.100 -0.300 0.000 0.775 186 G HN 0.269 nan 8.290 nan 0.000 0.547 187 F N 0.899 120.679 119.950 -0.283 0.000 2.661 187 F HA 0.593 5.433 4.527 0.522 0.000 0.306 187 F C 1.332 176.985 175.800 -0.246 0.000 1.094 187 F CA -1.529 56.224 58.000 -0.411 0.000 1.254 187 F CB -0.339 38.420 39.000 -0.403 0.000 1.040 187 F HN 0.124 nan 8.300 nan 0.000 0.562 188 A N 1.317 124.155 122.820 0.030 0.000 2.462 188 A HA 0.422 5.054 4.320 0.519 0.000 0.243 188 A C 0.342 178.030 177.584 0.174 0.000 1.076 188 A CA 0.107 52.215 52.037 0.119 0.000 0.773 188 A CB 0.233 19.437 19.000 0.339 0.000 1.010 188 A HN 0.307 nan 8.150 nan 0.000 0.493 189 K N 1.323 121.806 120.400 0.139 0.000 2.589 189 K HA 0.255 4.886 4.320 0.519 0.000 0.253 189 K C -0.840 175.795 176.600 0.060 0.000 0.974 189 K CA -0.467 55.901 56.287 0.135 0.000 0.835 189 K CB 1.317 33.879 32.500 0.103 0.000 1.272 189 K HN 0.791 nan 8.250 nan 0.000 0.444 190 R N 3.444 123.982 120.500 0.063 0.000 2.291 190 R HA 0.248 4.899 4.340 0.519 0.000 0.333 190 R C -0.992 175.279 176.300 -0.048 0.000 1.082 190 R CA -0.162 55.888 56.100 -0.084 0.000 0.948 190 R CB 0.250 30.360 30.300 -0.318 0.000 1.009 190 R HN 0.287 nan 8.270 nan 0.000 0.460 191 V N 3.247 123.107 119.914 -0.091 0.000 2.623 191 V HA 0.375 4.806 4.120 0.519 0.000 0.304 191 V C -0.519 175.506 176.094 -0.116 0.000 1.054 191 V CA -1.167 61.081 62.300 -0.087 0.000 0.882 191 V CB 1.808 33.562 31.823 -0.115 0.000 1.002 191 V HN 0.639 nan 8.190 nan 0.000 0.424 192 K N 2.851 123.198 120.400 -0.088 0.000 2.172 192 K HA 0.722 5.353 4.320 0.519 0.000 0.276 192 K C 0.742 177.288 176.600 -0.090 0.000 1.013 192 K CA 0.385 56.619 56.287 -0.088 0.000 0.913 192 K CB 1.688 34.151 32.500 -0.061 0.000 1.055 192 K HN 1.349 nan 8.250 nan 0.000 0.461 193 G N 2.269 111.003 108.800 -0.109 0.000 2.584 193 G HA2 -0.271 4.001 3.960 0.519 0.000 0.229 193 G HA3 -0.271 4.001 3.960 0.519 0.000 0.229 193 G C -0.649 174.113 174.900 -0.230 0.000 1.320 193 G CA -0.633 44.391 45.100 -0.128 0.000 0.891 193 G HN 0.610 nan 8.290 nan 0.000 0.573 194 R N -0.838 119.463 120.500 -0.331 0.000 2.607 194 R HA 0.754 5.406 4.340 0.519 0.000 0.261 194 R C -0.170 175.601 176.300 -0.881 0.000 1.051 194 R CA 0.096 55.788 56.100 -0.679 0.000 1.110 194 R CB 1.591 31.344 30.300 -0.912 0.000 1.158 194 R HN 0.693 nan 8.270 nan 0.000 0.543 195 T N 0.079 113.903 114.554 -1.216 0.000 2.923 195 T HA 0.470 5.132 4.350 0.519 0.000 0.311 195 T C -1.519 172.496 174.700 -1.142 0.000 1.183 195 T CA -0.589 60.986 62.100 -0.874 0.000 1.020 195 T CB 0.790 69.322 68.868 -0.560 0.000 1.165 195 T HN 0.425 nan 8.240 nan 0.000 0.482 199 C N 1.259 120.429 119.300 -0.217 0.000 3.311 199 C HA 1.040 5.811 4.460 0.519 0.000 0.325 199 C C 0.455 175.207 174.990 -0.396 0.000 1.352 199 C CA 0.386 59.121 59.018 -0.471 0.000 1.308 199 C CB 1.211 28.306 27.740 -1.075 0.000 1.619 199 C HN 1.829 nan 8.230 nan 0.000 0.469 200 G N 0.795 109.432 108.800 -0.272 0.000 2.225 200 G HA2 0.449 4.720 3.960 0.519 0.000 0.203 200 G HA3 0.449 4.720 3.960 0.519 0.000 0.203 200 G C -0.876 174.182 174.900 0.264 0.000 1.335 200 G CA 0.132 45.309 45.100 0.129 0.000 1.183 200 G HN 1.481 nan 8.290 nan 0.000 0.488 201 T N 2.421 117.121 114.554 0.243 0.000 2.928 201 T HA 0.591 5.252 4.350 0.519 0.000 0.296 201 T C -1.774 173.115 174.700 0.315 0.000 1.000 201 T CA -0.589 61.669 62.100 0.264 0.000 0.989 201 T CB 2.705 71.715 68.868 0.237 0.000 1.005 201 T HN 0.249 nan 8.240 nan 0.000 0.442 202 P HA -0.170 nan 4.420 nan 0.000 0.217 202 P C 1.177 178.670 177.300 0.322 0.000 1.158 202 P CA 1.311 64.624 63.100 0.355 0.000 0.887 202 P CB 0.317 32.128 31.700 0.185 0.000 0.792 203 E N -2.387 118.003 120.200 0.317 0.000 2.150 203 E HA -0.150 4.512 4.350 0.519 0.000 0.193 203 E C 1.367 178.073 176.600 0.177 0.000 0.985 203 E CA 1.034 57.585 56.400 0.252 0.000 0.814 203 E CB -0.634 29.209 29.700 0.238 0.000 0.752 203 E HN 0.439 nan 8.360 nan 0.000 0.466 204 Y N -0.169 120.299 120.300 0.281 0.000 2.457 204 Y HA 0.215 5.080 4.550 0.525 0.000 0.263 204 Y C 0.281 176.364 175.900 0.304 0.000 1.164 204 Y CA -0.254 58.034 58.100 0.313 0.000 1.274 204 Y CB 0.203 38.816 38.460 0.255 0.000 1.097 204 Y HN -0.098 nan 8.280 nan 0.000 0.523 205 L N 1.047 122.450 121.223 0.300 0.000 2.455 205 L HA 0.181 4.833 4.340 0.519 0.000 0.272 205 L C 0.760 177.558 176.870 -0.120 0.000 1.174 205 L CA -0.462 54.416 54.840 0.064 0.000 0.869 205 L CB 0.323 42.381 42.059 -0.001 0.000 1.130 205 L HN 0.123 nan 8.230 nan 0.000 0.474 206 A N 5.914 128.477 122.820 -0.428 0.000 2.332 206 A HA 0.388 5.020 4.320 0.519 0.000 0.258 206 A C -1.594 175.489 177.584 -0.836 0.000 1.087 206 A CA -1.240 50.140 52.037 -1.095 0.000 0.802 206 A CB 0.087 18.590 19.000 -0.828 0.000 1.042 206 A HN 0.609 nan 8.150 nan 0.000 0.489 207 P HA -0.122 nan 4.420 nan 0.000 0.219 207 P C 0.697 177.752 177.300 -0.408 0.000 1.146 207 P CA 1.456 64.199 63.100 -0.595 0.000 0.808 207 P CB 0.166 31.525 31.700 -0.569 0.000 0.779 208 E N -0.523 119.435 120.200 -0.403 0.000 2.072 208 E HA -0.110 4.551 4.350 0.519 0.000 0.191 208 E C 2.007 178.464 176.600 -0.238 0.000 0.985 208 E CA 0.861 57.110 56.400 -0.252 0.000 0.801 208 E CB -0.779 28.805 29.700 -0.193 0.000 0.750 208 E HN 0.237 nan 8.360 nan 0.000 0.452 209 I N 0.951 121.264 120.570 -0.428 0.000 2.127 209 I HA -0.258 4.224 4.170 0.519 0.000 0.241 209 I C 2.530 178.492 176.117 -0.257 0.000 1.075 209 I CA 1.172 62.227 61.300 -0.407 0.000 1.334 209 I CB -0.441 37.212 38.000 -0.577 0.000 1.040 209 I HN 0.194 nan 8.210 nan 0.000 0.405 210 I N -0.057 120.318 120.570 -0.327 0.000 2.493 210 I HA -0.178 4.303 4.170 0.519 0.000 0.254 210 I C 1.894 177.878 176.117 -0.222 0.000 1.160 210 I CA 1.760 62.849 61.300 -0.351 0.000 1.445 210 I CB -0.371 37.351 38.000 -0.463 0.000 1.086 210 I HN 0.085 nan 8.210 nan 0.000 0.433 211 L N 0.734 121.854 121.223 -0.171 0.000 2.591 211 L HA 0.192 4.844 4.340 0.519 0.000 0.228 211 L C 0.878 177.723 176.870 -0.041 0.000 1.133 211 L CA 0.200 54.979 54.840 -0.102 0.000 0.880 211 L CB -0.472 41.526 42.059 -0.102 0.000 1.033 211 L HN 0.329 nan 8.230 nan 0.000 0.450 212 S N -0.158 115.533 115.700 -0.015 0.000 3.682 212 S HA -0.212 4.570 4.470 0.519 0.000 0.354 212 S C 1.113 175.797 174.600 0.140 0.000 1.034 212 S CA 0.816 59.063 58.200 0.078 0.000 1.084 212 S CB -1.211 62.018 63.200 0.047 0.000 0.903 212 S HN 0.515 nan 8.310 nan 0.000 0.470 213 K N 0.987 121.453 120.400 0.109 0.000 2.262 213 K HA 0.351 4.983 4.320 0.519 0.000 0.200 213 K C 1.151 177.824 176.600 0.122 0.000 1.049 213 K CA 0.489 56.837 56.287 0.103 0.000 0.979 213 K CB 0.147 32.661 32.500 0.022 0.000 0.773 213 K HN 0.820 nan 8.250 nan 0.000 0.474 214 G N 1.260 110.063 108.800 0.004 0.000 2.879 214 G HA2 -0.198 4.074 3.960 0.519 0.000 0.686 214 G HA3 -0.198 4.074 3.960 0.519 0.000 0.686 214 G C -0.864 173.803 174.900 -0.388 0.000 1.115 214 G CA -0.372 44.313 45.100 -0.693 0.000 0.770 214 G HN 0.296 nan 8.290 nan 0.000 0.601 215 Y N 0.077 120.048 120.300 -0.548 0.000 2.705 215 Y HA 0.852 5.713 4.550 0.518 0.000 0.332 215 Y C -0.186 175.512 175.900 -0.335 0.000 1.221 215 Y CA -0.904 56.990 58.100 -0.344 0.000 1.059 215 Y CB 0.893 39.195 38.460 -0.263 0.000 1.298 215 Y HN 1.085 nan 8.280 nan 0.000 0.459 216 N N -0.971 117.722 118.700 -0.011 0.000 3.439 216 N HA 0.303 5.354 4.740 0.519 0.000 0.343 216 N C 0.116 175.581 175.510 -0.075 0.000 1.597 216 N CA -0.855 52.125 53.050 -0.117 0.000 0.733 216 N CB 0.310 38.716 38.487 -0.136 0.000 1.973 216 N HN 0.537 nan 8.380 nan 0.000 0.646 217 K N -0.245 120.027 120.400 -0.214 0.000 2.189 217 K HA -0.148 4.483 4.320 0.519 0.000 0.207 217 K C 1.641 178.159 176.600 -0.137 0.000 1.046 217 K CA 1.706 57.748 56.287 -0.409 0.000 0.928 217 K CB -0.997 31.132 32.500 -0.618 0.000 0.720 217 K HN 0.663 nan 8.250 nan 0.000 0.458 218 A N 1.530 124.386 122.820 0.060 0.000 2.070 218 A HA -0.117 4.515 4.320 0.519 0.000 0.220 218 A C 2.379 180.083 177.584 0.201 0.000 1.159 218 A CA 1.613 53.796 52.037 0.243 0.000 0.656 218 A CB -0.743 18.376 19.000 0.198 0.000 0.800 218 A HN 0.218 nan 8.150 nan 0.000 0.453 219 V N -2.473 117.470 119.914 0.049 0.000 2.626 219 V HA -0.168 4.263 4.120 0.519 0.000 0.252 219 V C 1.580 177.707 176.094 0.055 0.000 1.067 219 V CA 2.226 64.526 62.300 -0.001 0.000 1.081 219 V CB -0.695 30.994 31.823 -0.223 0.000 0.686 219 V HN 0.371 nan 8.190 nan 0.000 0.468 220 D N -0.136 120.197 120.400 -0.113 0.000 2.183 220 D HA -0.094 4.858 4.640 0.519 0.000 0.203 220 D C 1.781 178.009 176.300 -0.120 0.000 0.969 220 D CA 1.558 55.344 54.000 -0.357 0.000 0.842 220 D CB -0.221 39.914 40.800 -1.109 0.000 0.957 220 D HN 0.733 nan 8.370 nan 0.000 0.484 221 W N 0.287 121.720 121.300 0.222 0.000 2.476 221 W HA -0.025 4.948 4.660 0.522 0.000 0.281 221 W C 2.338 179.058 176.519 0.334 0.000 1.230 221 W CA -0.414 57.119 57.345 0.312 0.000 1.287 221 W CB -0.335 29.288 29.460 0.271 0.000 1.108 221 W HN 0.042 nan 8.180 nan 0.000 0.567 222 W N 1.545 123.047 121.300 0.337 0.000 2.355 222 W HA -0.212 4.759 4.660 0.517 0.000 0.309 222 W C 2.026 178.699 176.519 0.256 0.000 1.206 222 W CA 2.407 59.898 57.345 0.244 0.000 1.284 222 W CB -0.913 28.633 29.460 0.144 0.000 1.145 222 W HN -0.096 nan 8.180 nan 0.000 0.502 223 A N 1.102 124.247 122.820 0.542 0.000 1.940 223 A HA -0.242 4.389 4.320 0.519 0.000 0.219 223 A C 1.997 179.863 177.584 0.469 0.000 1.176 223 A CA 1.927 54.278 52.037 0.524 0.000 0.631 223 A CB -1.180 18.123 19.000 0.506 0.000 0.814 223 A HN 0.362 nan 8.150 nan 0.000 0.446 224 L N 0.060 121.567 121.223 0.474 0.000 2.093 224 L HA 0.005 4.656 4.340 0.519 0.000 0.208 224 L C 2.332 179.380 176.870 0.296 0.000 1.085 224 L CA 2.255 57.357 54.840 0.438 0.000 0.755 224 L CB -1.027 41.379 42.059 0.578 0.000 0.904 224 L HN 0.278 nan 8.230 nan 0.000 0.435 225 G N -1.257 107.662 108.800 0.197 0.000 2.432 225 G HA2 -0.153 4.118 3.960 0.519 0.000 0.219 225 G HA3 -0.153 4.118 3.960 0.519 0.000 0.219 225 G C 1.459 176.331 174.900 -0.047 0.000 1.135 225 G CA 0.977 46.090 45.100 0.022 0.000 0.767 225 G HN 0.346 nan 8.290 nan 0.000 0.550 226 V N 0.610 120.474 119.914 -0.082 0.000 2.307 226 V HA -0.098 4.334 4.120 0.519 0.000 0.245 226 V C 2.628 178.757 176.094 0.058 0.000 1.045 226 V CA 1.485 63.682 62.300 -0.173 0.000 1.024 226 V CB -0.517 31.070 31.823 -0.393 0.000 0.651 226 V HN 0.349 nan 8.190 nan 0.000 0.449 227 L N 0.024 121.439 121.223 0.319 0.000 2.012 227 L HA -0.181 4.471 4.340 0.519 0.000 0.210 227 L C 2.210 179.224 176.870 0.239 0.000 1.073 227 L CA 2.032 57.111 54.840 0.399 0.000 0.748 227 L CB -0.450 41.834 42.059 0.375 0.000 0.891 227 L HN 0.211 nan 8.230 nan 0.000 0.431 228 I N -1.901 118.772 120.570 0.172 0.000 2.226 228 I HA -0.325 4.156 4.170 0.519 0.000 0.245 228 I C 2.350 178.467 176.117 -0.001 0.000 1.100 228 I CA 1.433 62.771 61.300 0.064 0.000 1.374 228 I CB -0.436 37.523 38.000 -0.068 0.000 1.057 228 I HN 0.353 nan 8.210 nan 0.000 0.413 229 Y N 1.606 121.859 120.300 -0.078 0.000 2.181 229 Y HA -0.287 4.573 4.550 0.517 0.000 0.288 229 Y C 2.538 178.428 175.900 -0.017 0.000 1.146 229 Y CA 1.957 60.049 58.100 -0.013 0.000 1.164 229 Y CB -0.225 38.208 38.460 -0.046 0.000 0.982 229 Y HN 0.162 nan 8.280 nan 0.000 0.515 230 E N -0.649 119.700 120.200 0.248 0.000 2.152 230 E HA -0.173 4.488 4.350 0.519 0.000 0.192 230 E C 2.173 178.761 176.600 -0.019 0.000 0.983 230 E CA 0.992 57.472 56.400 0.133 0.000 0.818 230 E CB -0.100 29.708 29.700 0.181 0.000 0.758 230 E HN 0.527 nan 8.360 nan 0.000 0.467 231 M N -0.146 119.464 119.600 0.016 0.000 2.099 231 M HA -0.093 4.699 4.480 0.519 0.000 0.262 231 M C 2.319 178.563 176.300 -0.093 0.000 1.067 231 M CA 1.470 56.739 55.300 -0.052 0.000 1.124 231 M CB -0.004 32.742 32.600 0.243 0.000 1.353 231 M HN 0.140 nan 8.290 nan 0.000 0.410 232 A N -0.574 122.224 122.820 -0.038 0.000 2.119 232 A HA 0.232 4.864 4.320 0.519 0.000 0.216 232 A C 2.048 179.709 177.584 0.129 0.000 1.152 232 A CA 1.434 53.455 52.037 -0.026 0.000 0.708 232 A CB -0.405 18.386 19.000 -0.348 0.000 0.805 232 A HN 0.489 nan 8.150 nan 0.000 0.460 233 A N -2.629 120.163 122.820 -0.047 0.000 2.108 233 A HA 0.462 5.094 4.320 0.519 0.000 0.206 233 A C 1.815 179.180 177.584 -0.366 0.000 1.212 233 A CA 1.156 53.018 52.037 -0.292 0.000 0.843 233 A CB -0.205 18.238 19.000 -0.928 0.000 0.902 233 A HN 1.703 nan 8.150 nan 0.000 0.477 234 G N -1.926 106.713 108.800 -0.268 0.000 2.195 234 G HA2 -0.239 4.032 3.960 0.519 0.000 0.246 234 G HA3 -0.239 4.032 3.960 0.519 0.000 0.246 234 G C 0.067 174.951 174.900 -0.027 0.000 0.984 234 G CA 0.676 45.681 45.100 -0.158 0.000 0.633 234 G HN 1.625 nan 8.290 nan 0.000 0.525 235 Y N -1.651 118.657 120.300 0.014 0.000 2.544 235 Y HA 0.766 5.629 4.550 0.521 0.000 0.342 235 Y C -2.875 173.147 175.900 0.204 0.000 1.062 235 Y CA -2.959 55.160 58.100 0.032 0.000 1.023 235 Y CB 0.776 39.202 38.460 -0.057 0.000 1.308 235 Y HN 0.066 nan 8.280 nan 0.000 0.457 236 P HA 0.152 nan 4.420 nan 0.000 0.272 236 P C -2.220 175.066 177.300 -0.023 0.000 1.223 236 P CA -1.599 61.579 63.100 0.129 0.000 0.784 236 P CB 1.128 32.885 31.700 0.096 0.000 0.923 237 P HA -0.009 nan 4.420 nan 0.000 0.223 237 P C -0.301 176.280 177.300 -1.198 0.000 1.151 237 P CA 1.262 63.457 63.100 -1.509 0.000 0.787 237 P CB 0.006 30.347 31.700 -2.265 0.000 0.788 238 F N 0.994 120.816 119.950 -0.213 0.000 2.646 238 F HA 0.393 5.230 4.527 0.518 0.000 0.364 238 F C -0.041 175.742 175.800 -0.027 0.000 1.137 238 F CA -1.451 56.451 58.000 -0.162 0.000 1.085 238 F CB 0.765 39.708 39.000 -0.096 0.000 1.331 238 F HN -0.239 nan 8.300 nan 0.000 0.472 239 F N 1.078 121.069 119.950 0.068 0.000 2.561 239 F HA 1.027 5.865 4.527 0.519 0.000 0.321 239 F C -0.564 175.248 175.800 0.019 0.000 1.065 239 F CA -1.427 56.600 58.000 0.046 0.000 0.934 239 F CB 1.453 40.475 39.000 0.036 0.000 1.215 239 F HN 0.500 nan 8.300 nan 0.000 0.471 240 A N 1.990 124.938 122.820 0.212 0.000 2.515 240 A HA 0.492 5.123 4.320 0.519 0.000 0.299 240 A C -0.639 177.024 177.584 0.132 0.000 1.179 240 A CA -0.478 51.627 52.037 0.113 0.000 0.656 240 A CB 0.657 19.650 19.000 -0.013 0.000 1.306 240 A HN 0.705 nan 8.150 nan 0.000 0.459 241 D N 0.047 120.490 120.400 0.071 0.000 2.249 241 D HA 0.080 5.031 4.640 0.519 0.000 0.205 241 D C 0.619 176.931 176.300 0.020 0.000 0.962 241 D CA 1.552 55.583 54.000 0.052 0.000 0.860 241 D CB 0.251 41.073 40.800 0.037 0.000 0.955 241 D HN 0.543 nan 8.370 nan 0.000 0.505 242 Q N -1.131 118.662 119.800 -0.011 0.000 2.397 242 Q HA 0.367 5.018 4.340 0.519 0.000 0.275 242 Q C -2.545 173.382 176.000 -0.122 0.000 1.090 242 Q CA -1.911 53.865 55.803 -0.044 0.000 0.809 242 Q CB 2.335 31.052 28.738 -0.034 0.000 1.362 242 Q HN -0.254 nan 8.270 nan 0.000 0.431 243 P HA -0.206 nan 4.420 nan 0.000 0.216 243 P C 1.446 178.285 177.300 -0.770 0.000 1.153 243 P CA 1.791 64.610 63.100 -0.469 0.000 0.858 243 P CB -0.140 31.334 31.700 -0.376 0.000 0.789 244 I N -1.865 118.469 120.570 -0.393 0.000 2.335 244 I HA -0.279 4.202 4.170 0.519 0.000 0.251 244 I C 1.997 178.027 176.117 -0.145 0.000 1.129 244 I CA 1.601 62.787 61.300 -0.191 0.000 1.402 244 I CB -1.373 36.620 38.000 -0.012 0.000 1.069 244 I HN 0.003 nan 8.210 nan 0.000 0.424 245 Q N 1.520 121.231 119.800 -0.148 0.000 2.172 245 Q HA -0.008 4.644 4.340 0.519 0.000 0.200 245 Q C 2.373 178.308 176.000 -0.108 0.000 0.964 245 Q CA 1.364 57.110 55.803 -0.095 0.000 0.855 245 Q CB -0.363 28.334 28.738 -0.068 0.000 0.918 245 Q HN 0.570 nan 8.270 nan 0.000 0.444 246 I N 0.367 120.831 120.570 -0.176 0.000 2.142 246 I HA -0.276 4.206 4.170 0.519 0.000 0.240 246 I C 1.921 177.992 176.117 -0.076 0.000 1.078 246 I CA 1.192 62.419 61.300 -0.122 0.000 1.343 246 I CB -0.418 37.499 38.000 -0.139 0.000 1.046 246 I HN 0.097 nan 8.210 nan 0.000 0.405 247 Y N 1.092 121.355 120.300 -0.060 0.000 2.193 247 Y HA -0.259 4.602 4.550 0.518 0.000 0.285 247 Y C 2.527 178.346 175.900 -0.136 0.000 1.166 247 Y CA 0.932 58.968 58.100 -0.107 0.000 1.181 247 Y CB -1.148 37.267 38.460 -0.075 0.000 0.976 247 Y HN 0.276 nan 8.280 nan 0.000 0.520 248 E N 0.237 120.456 120.200 0.033 0.000 2.051 248 E HA -0.207 4.455 4.350 0.519 0.000 0.192 248 E C 2.037 178.593 176.600 -0.073 0.000 0.991 248 E CA 1.399 57.786 56.400 -0.021 0.000 0.799 248 E CB -0.041 29.645 29.700 -0.023 0.000 0.748 248 E HN 0.462 nan 8.360 nan 0.000 0.449 249 K N 0.072 120.414 120.400 -0.097 0.000 2.103 249 K HA -0.075 4.556 4.320 0.519 0.000 0.204 249 K C 2.103 178.487 176.600 -0.360 0.000 1.052 249 K CA 0.801 57.023 56.287 -0.109 0.000 0.945 249 K CB -0.006 32.511 32.500 0.029 0.000 0.722 249 K HN 0.126 nan 8.250 nan 0.000 0.443 250 I N 1.042 121.252 120.570 -0.600 0.000 2.142 250 I HA -0.272 4.209 4.170 0.519 0.000 0.240 250 I C 2.349 178.227 176.117 -0.399 0.000 1.078 250 I CA 1.178 61.965 61.300 -0.854 0.000 1.343 250 I CB -0.469 37.208 38.000 -0.539 0.000 1.046 250 I HN 0.003 nan 8.210 nan 0.000 0.405 251 V N -1.290 118.469 119.914 -0.258 0.000 2.490 251 V HA -0.217 4.215 4.120 0.519 0.000 0.250 251 V C 2.521 178.551 176.094 -0.107 0.000 1.061 251 V CA 1.934 64.129 62.300 -0.175 0.000 1.064 251 V CB -1.291 30.455 31.823 -0.129 0.000 0.670 251 V HN 0.556 nan 8.190 nan 0.000 0.461 252 S N 1.393 117.037 115.700 -0.093 0.000 2.442 252 S HA 0.088 4.870 4.470 0.519 0.000 0.236 252 S C 1.808 176.411 174.600 0.005 0.000 1.007 252 S CA 1.094 59.272 58.200 -0.037 0.000 0.965 252 S CB -1.154 62.030 63.200 -0.027 0.000 0.773 252 S HN 2.137 nan 8.310 nan 0.000 0.504 253 G N 1.091 109.905 108.800 0.023 0.000 2.323 253 G HA2 -0.260 4.011 3.960 0.519 0.000 0.292 253 G HA3 -0.260 4.011 3.960 0.519 0.000 0.292 253 G C -0.223 174.754 174.900 0.129 0.000 1.040 253 G CA 0.483 45.656 45.100 0.121 0.000 0.942 253 G HN 0.629 nan 8.290 nan 0.000 0.506 254 K N -0.085 120.406 120.400 0.151 0.000 2.535 254 K HA 0.540 5.171 4.320 0.519 0.000 0.253 254 K C -0.213 176.443 176.600 0.094 0.000 0.953 254 K CA -0.648 55.694 56.287 0.093 0.000 0.863 254 K CB 2.116 34.647 32.500 0.050 0.000 1.111 254 K HN 0.118 nan 8.250 nan 0.000 0.431 255 V N 3.152 123.032 119.914 -0.057 0.000 2.715 255 V HA 0.571 5.002 4.120 0.519 0.000 0.310 255 V C -0.251 175.594 176.094 -0.414 0.000 1.054 255 V CA -1.154 60.945 62.300 -0.336 0.000 0.928 255 V CB 1.906 33.403 31.823 -0.544 0.000 1.007 255 V HN 0.623 nan 8.190 nan 0.000 0.437 256 R N 2.113 122.330 120.500 -0.471 0.000 2.599 256 R HA 0.618 5.269 4.340 0.519 0.000 0.295 256 R C -1.674 174.369 176.300 -0.428 0.000 0.963 256 R CA -0.409 55.482 56.100 -0.348 0.000 0.883 256 R CB 2.084 32.287 30.300 -0.162 0.000 1.171 256 R HN 0.576 nan 8.270 nan 0.000 0.450 257 F N 2.252 122.142 119.950 -0.101 0.000 2.443 257 F HA 0.404 5.241 4.527 0.517 0.000 0.335 257 F C -1.465 174.031 175.800 -0.506 0.000 1.104 257 F CA -2.449 55.344 58.000 -0.344 0.000 1.013 257 F CB 0.667 39.525 39.000 -0.237 0.000 1.136 257 F HN 0.223 nan 8.300 nan 0.000 0.470 258 P HA -0.013 nan 4.420 nan 0.000 0.266 258 P C 0.553 177.556 177.300 -0.495 0.000 1.186 258 P CA 0.231 62.932 63.100 -0.665 0.000 0.767 258 P CB 0.520 31.500 31.700 -1.200 0.000 0.820 259 S N 0.912 116.478 115.700 -0.224 0.000 2.474 259 S HA -0.194 4.588 4.470 0.519 0.000 0.235 259 S C 1.346 175.924 174.600 -0.037 0.000 0.997 259 S CA 1.171 59.318 58.200 -0.089 0.000 0.949 259 S CB -1.173 62.020 63.200 -0.012 0.000 0.766 259 S HN 0.730 nan 8.310 nan 0.000 0.517 260 H N -0.807 118.260 119.070 -0.005 0.000 2.539 260 H HA 0.402 5.269 4.556 0.518 0.000 0.267 260 H C -0.232 175.217 175.328 0.203 0.000 0.982 260 H CA -0.703 55.388 56.048 0.072 0.000 1.146 260 H CB -0.553 29.246 29.762 0.061 0.000 1.382 260 H HN 0.215 nan 8.280 nan 0.000 0.577 261 F N 2.877 122.634 119.950 -0.321 0.000 2.495 261 F HA 0.165 5.005 4.527 0.522 0.000 0.365 261 F C 0.956 176.673 175.800 -0.138 0.000 1.090 261 F CA -1.149 56.704 58.000 -0.245 0.000 1.235 261 F CB 0.491 39.281 39.000 -0.350 0.000 1.119 261 F HN 0.297 nan 8.300 nan 0.000 0.562 262 S N 1.265 116.998 115.700 0.056 0.000 2.569 262 S HA 0.038 4.819 4.470 0.519 0.000 0.274 262 S C 1.239 175.818 174.600 -0.036 0.000 1.353 262 S CA -0.143 58.075 58.200 0.031 0.000 1.023 262 S CB 0.651 63.897 63.200 0.077 0.000 0.876 262 S HN 0.666 nan 8.310 nan 0.000 0.540 263 S N 0.706 116.394 115.700 -0.020 0.000 2.383 263 S HA -0.140 4.641 4.470 0.519 0.000 0.227 263 S C 1.137 175.699 174.600 -0.063 0.000 1.026 263 S CA 1.042 59.209 58.200 -0.054 0.000 0.981 263 S CB -0.789 62.397 63.200 -0.022 0.000 0.818 263 S HN 0.761 nan 8.310 nan 0.000 0.472 264 D N 1.532 121.939 120.400 0.012 0.000 2.149 264 D HA -0.053 4.898 4.640 0.519 0.000 0.198 264 D C 1.844 178.124 176.300 -0.035 0.000 0.990 264 D CA 0.895 54.955 54.000 0.100 0.000 0.839 264 D CB -0.442 40.501 40.800 0.239 0.000 0.948 264 D HN 0.355 nan 8.370 nan 0.000 0.460 265 L N 1.182 122.239 121.223 -0.277 0.000 2.044 265 L HA -0.079 4.573 4.340 0.519 0.000 0.205 265 L C 1.923 178.398 176.870 -0.659 0.000 1.075 265 L CA 1.718 56.081 54.840 -0.796 0.000 0.747 265 L CB -0.443 41.069 42.059 -0.912 0.000 0.903 265 L HN -0.205 nan 8.230 nan 0.000 0.435 266 K N -0.351 119.709 120.400 -0.566 0.000 2.127 266 K HA -0.267 4.365 4.320 0.519 0.000 0.208 266 K C 1.836 178.084 176.600 -0.587 0.000 1.047 266 K CA 2.005 57.769 56.287 -0.872 0.000 0.927 266 K CB -0.297 31.774 32.500 -0.715 0.000 0.716 266 K HN 0.545 nan 8.250 nan 0.000 0.450 267 D N 0.134 120.348 120.400 -0.309 0.000 2.137 267 D HA -0.083 4.868 4.640 0.519 0.000 0.202 267 D C 1.783 177.993 176.300 -0.150 0.000 0.970 267 D CA 0.433 54.352 54.000 -0.135 0.000 0.837 267 D CB 0.097 40.912 40.800 0.025 0.000 0.981 267 D HN 0.023 nan 8.370 nan 0.000 0.475 268 L N 0.092 121.146 121.223 -0.281 0.000 2.013 268 L HA -0.172 4.479 4.340 0.519 0.000 0.212 268 L C 1.955 178.596 176.870 -0.381 0.000 1.073 268 L CA 1.218 55.703 54.840 -0.593 0.000 0.753 268 L CB -0.324 41.284 42.059 -0.751 0.000 0.890 268 L HN 0.240 nan 8.230 nan 0.000 0.432 269 L N -0.360 120.668 121.223 -0.326 0.000 2.156 269 L HA -0.126 4.526 4.340 0.519 0.000 0.208 269 L C 2.697 179.550 176.870 -0.028 0.000 1.095 269 L CA 1.425 56.185 54.840 -0.133 0.000 0.770 269 L CB -0.935 41.147 42.059 0.039 0.000 0.914 269 L HN 0.190 nan 8.230 nan 0.000 0.439 270 R N -0.599 119.875 120.500 -0.044 0.000 2.115 270 R HA -0.110 4.541 4.340 0.519 0.000 0.230 270 R C 1.819 178.075 176.300 -0.073 0.000 1.111 270 R CA 1.448 57.565 56.100 0.029 0.000 0.976 270 R CB -0.171 30.138 30.300 0.015 0.000 0.870 270 R HN 0.530 nan 8.270 nan 0.000 0.445 271 N N -0.310 118.242 118.700 -0.246 0.000 2.300 271 N HA -0.079 4.972 4.740 0.519 0.000 0.179 271 N C 1.226 176.656 175.510 -0.134 0.000 1.016 271 N CA 0.346 53.171 53.050 -0.375 0.000 0.876 271 N CB 0.158 37.906 38.487 -1.232 0.000 0.979 271 N HN -0.004 nan 8.380 nan 0.000 0.432 272 L N 0.475 121.647 121.223 -0.085 0.000 2.131 272 L HA 0.105 4.756 4.340 0.519 0.000 0.206 272 L C 0.932 177.811 176.870 0.015 0.000 1.087 272 L CA 1.289 56.166 54.840 0.063 0.000 0.767 272 L CB -0.627 41.473 42.059 0.068 0.000 0.917 272 L HN 0.237 nan 8.230 nan 0.000 0.441 273 L N 0.131 121.261 121.223 -0.155 0.000 3.001 273 L HA 0.186 4.838 4.340 0.519 0.000 0.234 273 L C 0.275 177.193 176.870 0.079 0.000 1.321 273 L CA -0.316 54.237 54.840 -0.477 0.000 1.138 273 L CB -0.235 41.477 42.059 -0.578 0.000 1.503 273 L HN 0.147 nan 8.230 nan 0.000 0.487 274 Q N 0.147 120.110 119.800 0.272 0.000 2.295 274 Q HA 0.123 4.774 4.340 0.519 0.000 0.259 274 Q C 0.650 176.922 176.000 0.452 0.000 0.976 274 Q CA 0.113 56.091 55.803 0.292 0.000 0.923 274 Q CB 1.703 30.553 28.738 0.186 0.000 1.185 274 Q HN 0.160 nan 8.270 nan 0.000 0.410 275 V N 3.050 123.182 119.914 0.364 0.000 2.667 275 V HA -0.113 4.319 4.120 0.519 0.000 0.252 275 V C 0.464 176.600 176.094 0.071 0.000 1.065 275 V CA 1.661 64.069 62.300 0.180 0.000 1.083 275 V CB -0.350 31.531 31.823 0.098 0.000 0.692 275 V HN 0.860 nan 8.190 nan 0.000 0.468 276 D N 1.805 122.266 120.400 0.101 0.000 2.435 276 D HA 0.058 5.010 4.640 0.519 0.000 0.230 276 D C 1.178 177.529 176.300 0.086 0.000 1.215 276 D CA -0.366 53.675 54.000 0.068 0.000 0.947 276 D CB 0.369 41.209 40.800 0.067 0.000 1.048 276 D HN 0.170 nan 8.370 nan 0.000 0.512 277 L N 2.818 124.079 121.223 0.063 0.000 2.784 277 L HA 0.050 4.701 4.340 0.519 0.000 0.247 277 L C 1.171 178.088 176.870 0.077 0.000 1.162 277 L CA 1.011 55.900 54.840 0.081 0.000 0.881 277 L CB -2.122 39.964 42.059 0.045 0.000 1.032 277 L HN 0.408 nan 8.230 nan 0.000 0.446 278 T N -1.588 113.007 114.554 0.069 0.000 3.044 278 T HA 0.096 4.758 4.350 0.519 0.000 0.250 278 T C 1.273 176.024 174.700 0.085 0.000 1.081 278 T CA 0.300 62.439 62.100 0.064 0.000 1.040 278 T CB 0.068 68.963 68.868 0.046 0.000 0.962 278 T HN 0.527 nan 8.240 nan 0.000 0.506 279 K N 0.559 121.023 120.400 0.108 0.000 2.478 279 K HA 0.301 4.932 4.320 0.519 0.000 0.205 279 K C 0.415 177.127 176.600 0.186 0.000 1.033 279 K CA -0.372 55.996 56.287 0.134 0.000 1.091 279 K CB 0.827 33.391 32.500 0.108 0.000 0.844 279 K HN 0.117 nan 8.250 nan 0.000 0.507 280 R N 1.426 122.044 120.500 0.198 0.000 2.221 280 R HA 0.162 4.813 4.340 0.519 0.000 0.327 280 R C -0.734 175.749 176.300 0.306 0.000 1.033 280 R CA -0.574 55.674 56.100 0.247 0.000 0.887 280 R CB 0.350 30.810 30.300 0.266 0.000 1.057 280 R HN -0.177 nan 8.270 nan 0.000 0.455 281 F N 3.075 123.046 119.950 0.035 0.000 2.623 281 F HA 0.069 4.906 4.527 0.517 0.000 0.386 281 F C 1.713 177.374 175.800 -0.233 0.000 1.068 281 F CA 1.799 59.757 58.000 -0.070 0.000 1.265 281 F CB 0.706 39.673 39.000 -0.055 0.000 1.026 281 F HN 0.931 nan 8.300 nan 0.000 0.568 282 G N 2.791 111.380 108.800 -0.352 0.000 2.254 282 G HA2 -0.342 3.929 3.960 0.519 0.000 0.225 282 G HA3 -0.342 3.929 3.960 0.519 0.000 0.225 282 G C 1.038 175.829 174.900 -0.181 0.000 1.003 282 G CA 0.340 45.000 45.100 -0.733 0.000 0.622 282 G HN 0.607 nan 8.290 nan 0.000 0.507 283 N N 0.077 118.771 118.700 -0.011 0.000 2.184 283 N HA 0.347 5.399 4.740 0.519 0.000 0.206 283 N C 1.212 176.734 175.510 0.021 0.000 1.151 283 N CA -0.000 53.089 53.050 0.065 0.000 0.878 283 N CB 0.070 38.630 38.487 0.120 0.000 1.014 283 N HN 0.542 nan 8.380 nan 0.000 0.512 284 L N 0.543 121.753 121.223 -0.021 0.000 2.600 284 L HA 0.203 4.854 4.340 0.519 0.000 0.221 284 L C 1.775 178.616 176.870 -0.049 0.000 1.197 284 L CA -0.786 54.038 54.840 -0.027 0.000 0.838 284 L CB 0.124 42.155 42.059 -0.046 0.000 1.474 284 L HN -0.046 nan 8.230 nan 0.000 0.514 285 K N 0.068 120.441 120.400 -0.045 0.000 2.032 285 K HA -0.143 4.489 4.320 0.519 0.000 0.209 285 K C 1.181 177.741 176.600 -0.066 0.000 1.048 285 K CA 1.611 57.871 56.287 -0.044 0.000 0.927 285 K CB -1.047 31.432 32.500 -0.034 0.000 0.712 285 K HN 0.407 nan 8.250 nan 0.000 0.441 286 N N 1.092 119.732 118.700 -0.100 0.000 2.515 286 N HA 0.019 5.071 4.740 0.519 0.000 0.185 286 N C 1.121 176.538 175.510 -0.155 0.000 1.109 286 N CA 0.983 53.958 53.050 -0.125 0.000 0.903 286 N CB 0.191 38.587 38.487 -0.151 0.000 0.969 286 N HN 0.490 nan 8.380 nan 0.000 0.450 287 G N 1.098 109.804 108.800 -0.156 0.000 2.591 287 G HA2 -0.371 3.901 3.960 0.519 0.000 0.298 287 G HA3 -0.371 3.901 3.960 0.519 0.000 0.298 287 G C 0.824 175.555 174.900 -0.282 0.000 1.195 287 G CA 0.307 45.316 45.100 -0.153 0.000 0.989 287 G HN 0.224 nan 8.290 nan 0.000 0.551 288 V N 2.179 121.948 119.914 -0.241 0.000 3.305 288 V HA 0.003 4.434 4.120 0.519 0.000 0.269 288 V C 2.314 178.179 176.094 -0.382 0.000 1.157 288 V CA 2.401 64.478 62.300 -0.373 0.000 1.157 288 V CB -0.630 31.104 31.823 -0.149 0.000 0.772 288 V HN 0.594 nan 8.190 nan 0.000 0.498 289 N N 0.545 119.064 118.700 -0.302 0.000 2.331 289 N HA -0.099 4.952 4.740 0.519 0.000 0.180 289 N C 1.331 176.676 175.510 -0.275 0.000 1.019 289 N CA 1.357 54.243 53.050 -0.273 0.000 0.881 289 N CB -0.237 38.133 38.487 -0.194 0.000 0.972 289 N HN 0.507 nan 8.380 nan 0.000 0.435 290 D N 0.919 121.085 120.400 -0.390 0.000 2.218 290 D HA -0.055 4.896 4.640 0.519 0.000 0.204 290 D C 1.944 178.016 176.300 -0.380 0.000 0.976 290 D CA 0.555 54.208 54.000 -0.578 0.000 0.853 290 D CB 0.014 40.130 40.800 -1.140 0.000 0.939 290 D HN 0.344 nan 8.370 nan 0.000 0.481 291 I N 0.227 120.626 120.570 -0.286 0.000 2.400 291 I HA -0.125 4.357 4.170 0.519 0.000 0.248 291 I C 2.163 178.284 176.117 0.006 0.000 1.109 291 I CA 0.743 62.027 61.300 -0.026 0.000 1.425 291 I CB 0.088 37.955 38.000 -0.222 0.000 1.094 291 I HN -0.171 nan 8.210 nan 0.000 0.425 292 K N 0.586 120.843 120.400 -0.238 0.000 2.155 292 K HA -0.016 4.616 4.320 0.519 0.000 0.203 292 K C 1.071 177.777 176.600 0.177 0.000 1.052 292 K CA 0.862 56.969 56.287 -0.301 0.000 0.948 292 K CB 0.014 32.027 32.500 -0.812 0.000 0.728 292 K HN 0.211 nan 8.250 nan 0.000 0.448 293 N N 0.354 119.126 118.700 0.120 0.000 2.268 293 N HA -0.061 4.991 4.740 0.519 0.000 0.204 293 N C -0.318 175.344 175.510 0.255 0.000 1.124 293 N CA 0.164 53.319 53.050 0.175 0.000 0.838 293 N CB 0.098 38.618 38.487 0.055 0.000 0.994 293 N HN 0.228 nan 8.380 nan 0.000 0.489 294 H N 1.471 120.728 119.070 0.311 0.000 2.707 294 H HA 0.071 4.939 4.556 0.520 0.000 0.359 294 H C 0.702 176.247 175.328 0.362 0.000 1.113 294 H CA 0.415 56.690 56.048 0.378 0.000 1.422 294 H CB 1.331 31.413 29.762 0.533 0.000 1.443 294 H HN -0.169 nan 8.280 nan 0.000 0.591 295 K N 3.189 123.575 120.400 -0.025 0.000 2.059 295 K HA -0.241 4.391 4.320 0.519 0.000 0.212 295 K C 1.884 178.652 176.600 0.280 0.000 1.050 295 K CA 1.997 58.338 56.287 0.091 0.000 0.927 295 K CB -0.414 32.064 32.500 -0.036 0.000 0.714 295 K HN 0.617 nan 8.250 nan 0.000 0.447 296 W N 0.005 121.503 121.300 0.329 0.000 2.350 296 W HA -0.129 4.838 4.660 0.513 0.000 0.289 296 W C 0.844 177.307 176.519 -0.094 0.000 1.215 296 W CA 1.274 58.653 57.345 0.057 0.000 1.236 296 W CB -0.118 29.288 29.460 -0.090 0.000 1.130 296 W HN -0.001 nan 8.180 nan 0.000 0.541 297 F N -0.235 119.852 119.950 0.228 0.000 2.660 297 F HA 0.275 5.110 4.527 0.513 0.000 0.302 297 F C 2.043 177.829 175.800 -0.025 0.000 1.103 297 F CA 0.467 58.487 58.000 0.033 0.000 1.340 297 F CB -0.874 38.342 39.000 0.360 0.000 1.048 297 F HN -0.081 nan 8.300 nan 0.000 0.551 298 A N 0.009 122.901 122.820 0.120 0.000 1.972 298 A HA -0.201 4.430 4.320 0.519 0.000 0.219 298 A C 2.336 179.913 177.584 -0.012 0.000 1.169 298 A CA 2.281 54.365 52.037 0.079 0.000 0.635 298 A CB -1.159 17.870 19.000 0.050 0.000 0.810 298 A HN 0.387 nan 8.150 nan 0.000 0.446 299 T N -2.967 111.528 114.554 -0.098 0.000 3.023 299 T HA 0.016 4.677 4.350 0.519 0.000 0.266 299 T C 0.824 175.417 174.700 -0.179 0.000 1.093 299 T CA 1.084 63.103 62.100 -0.135 0.000 1.129 299 T CB -0.773 67.988 68.868 -0.178 0.000 0.899 299 T HN 0.248 nan 8.240 nan 0.000 0.491 300 T N 3.791 118.198 114.554 -0.246 0.000 2.751 300 T HA 0.111 4.773 4.350 0.519 0.000 0.290 300 T C -0.285 174.111 174.700 -0.506 0.000 0.919 300 T CA -0.250 61.585 62.100 -0.442 0.000 1.136 300 T CB 0.356 68.813 68.868 -0.685 0.000 0.875 300 T HN 0.292 nan 8.240 nan 0.000 0.532 301 D N 2.547 122.758 120.400 -0.314 0.000 2.365 301 D HA 0.061 5.012 4.640 0.519 0.000 0.237 301 D C 0.216 176.431 176.300 -0.142 0.000 1.190 301 D CA -0.459 53.446 54.000 -0.159 0.000 0.867 301 D CB 0.555 41.324 40.800 -0.052 0.000 1.050 301 D HN 0.610 nan 8.370 nan 0.000 0.491 302 W N 3.127 124.463 121.300 0.061 0.000 2.388 302 W HA -0.057 4.904 4.660 0.502 0.000 0.294 302 W C 2.118 178.699 176.519 0.104 0.000 1.212 302 W CA -0.155 57.235 57.345 0.076 0.000 1.271 302 W CB -0.176 29.306 29.460 0.036 0.000 1.126 302 W HN 0.452 nan 8.180 nan 0.000 0.535 303 I N 0.681 121.418 120.570 0.278 0.000 2.286 303 I HA -0.262 4.219 4.170 0.519 0.000 0.248 303 I C 2.571 178.800 176.117 0.187 0.000 1.115 303 I CA 1.742 63.155 61.300 0.188 0.000 1.392 303 I CB -1.215 36.846 38.000 0.103 0.000 1.065 303 I HN -0.023 nan 8.210 nan 0.000 0.418 304 A N 0.668 123.569 122.820 0.136 0.000 1.902 304 A HA -0.149 4.483 4.320 0.519 0.000 0.217 304 A C 2.283 179.964 177.584 0.161 0.000 1.181 304 A CA 1.368 53.469 52.037 0.106 0.000 0.623 304 A CB -0.686 18.351 19.000 0.061 0.000 0.818 304 A HN 0.299 nan 8.150 nan 0.000 0.443 305 I N -1.419 119.273 120.570 0.204 0.000 2.286 305 I HA -0.235 4.246 4.170 0.519 0.000 0.248 305 I C 2.390 178.761 176.117 0.423 0.000 1.115 305 I CA 1.655 63.140 61.300 0.307 0.000 1.392 305 I CB -1.400 36.723 38.000 0.205 0.000 1.065 305 I HN 0.621 nan 8.210 nan 0.000 0.418 306 Y N 1.880 122.311 120.300 0.218 0.000 2.314 306 Y HA -0.182 4.686 4.550 0.530 0.000 0.293 306 Y C 2.488 178.284 175.900 -0.174 0.000 1.129 306 Y CA 1.423 59.547 58.100 0.040 0.000 1.201 306 Y CB -0.086 38.337 38.460 -0.062 0.000 0.999 306 Y HN 0.224 nan 8.280 nan 0.000 0.541 307 Q N 0.173 119.880 119.800 -0.155 0.000 2.451 307 Q HA 0.059 4.710 4.340 0.519 0.000 0.206 307 Q C 0.167 175.996 176.000 -0.285 0.000 0.947 307 Q CA 0.504 56.146 55.803 -0.268 0.000 0.937 307 Q CB 0.211 28.904 28.738 -0.075 0.000 1.025 307 Q HN 0.412 nan 8.270 nan 0.000 0.511 308 R N 0.077 120.434 120.500 -0.239 0.000 3.776 308 R HA -0.195 4.457 4.340 0.519 0.000 0.312 308 R C 0.342 176.586 176.300 -0.094 0.000 1.181 308 R CA 1.271 57.142 56.100 -0.382 0.000 0.836 308 R CB -1.942 27.956 30.300 -0.670 0.000 1.324 308 R HN 0.313 nan 8.270 nan 0.000 0.501 309 K N -0.720 119.690 120.400 0.017 0.000 2.446 309 K HA 0.268 4.899 4.320 0.519 0.000 0.203 309 K C 0.219 176.868 176.600 0.080 0.000 1.027 309 K CA -0.294 56.013 56.287 0.034 0.000 1.166 309 K CB 0.911 33.411 32.500 -0.000 0.000 0.869 309 K HN -0.015 nan 8.250 nan 0.000 0.504 310 V N 3.018 123.046 119.914 0.190 0.000 2.644 310 V HA 0.077 4.509 4.120 0.519 0.000 0.295 310 V C -0.387 175.742 176.094 0.057 0.000 1.053 310 V CA -0.792 61.584 62.300 0.127 0.000 0.987 310 V CB 1.467 33.396 31.823 0.176 0.000 1.006 310 V HN 0.393 nan 8.190 nan 0.000 0.472 311 E N 3.454 123.587 120.200 -0.112 0.000 2.166 311 E HA 0.491 5.152 4.350 0.519 0.000 0.279 311 E C 0.097 176.394 176.600 -0.505 0.000 1.095 311 E CA -0.150 56.121 56.400 -0.215 0.000 0.888 311 E CB 0.308 29.891 29.700 -0.196 0.000 1.041 311 E HN 0.729 nan 8.360 nan 0.000 0.414 312 A N 5.456 127.930 122.820 -0.577 0.000 2.477 312 A HA 0.243 4.875 4.320 0.519 0.000 0.246 312 A C -1.139 175.987 177.584 -0.762 0.000 1.078 312 A CA -1.047 50.365 52.037 -1.042 0.000 0.770 312 A CB 0.081 18.697 19.000 -0.640 0.000 1.011 312 A HN 0.620 nan 8.150 nan 0.000 0.494 313 P HA 0.052 nan 4.420 nan 0.000 0.236 313 P C -0.259 176.796 177.300 -0.408 0.000 1.177 313 P CA 0.891 63.605 63.100 -0.643 0.000 0.773 313 P CB 0.046 31.242 31.700 -0.840 0.000 0.878 314 F N 0.473 120.084 119.950 -0.565 0.000 2.831 314 F HA 0.456 5.288 4.527 0.508 0.000 0.346 314 F C -1.346 174.324 175.800 -0.217 0.000 1.224 314 F CA -1.143 56.666 58.000 -0.319 0.000 1.048 314 F CB 0.841 39.695 39.000 -0.243 0.000 1.339 314 F HN -0.409 nan 8.300 nan 0.000 0.514 315 I N 8.455 128.610 120.570 -0.691 0.000 2.312 315 I HA 0.372 4.854 4.170 0.519 0.000 0.290 315 I C -1.896 173.717 176.117 -0.840 0.000 1.008 315 I CA -1.907 59.037 61.300 -0.594 0.000 1.226 315 I CB 1.104 38.924 38.000 -0.301 0.000 1.371 315 I HN 0.394 nan 8.210 nan 0.000 0.468 316 P HA 0.152 nan 4.420 nan 0.000 0.272 316 P C -1.081 176.107 177.300 -0.186 0.000 1.223 316 P CA -0.543 62.236 63.100 -0.534 0.000 0.784 316 P CB 0.613 32.167 31.700 -0.243 0.000 0.923 317 K N 1.757 122.137 120.400 -0.034 0.000 2.258 317 K HA 0.368 5.000 4.320 0.519 0.000 0.284 317 K C -0.642 176.083 176.600 0.209 0.000 1.051 317 K CA -0.169 56.160 56.287 0.070 0.000 0.923 317 K CB 0.577 33.117 32.500 0.067 0.000 1.046 317 K HN 0.468 nan 8.250 nan 0.000 0.474 318 F N 3.174 123.132 119.950 0.012 0.000 2.610 318 F HA 0.245 5.095 4.527 0.537 0.000 0.355 318 F C -0.490 175.333 175.800 0.039 0.000 1.140 318 F CA -1.238 56.787 58.000 0.043 0.000 1.037 318 F CB 0.915 39.934 39.000 0.032 0.000 1.287 318 F HN 0.294 nan 8.300 nan 0.000 0.457 319 K N 5.181 125.531 120.400 -0.084 0.000 2.243 319 K HA 0.471 5.103 4.320 0.519 0.000 0.232 319 K C 0.359 176.762 176.600 -0.328 0.000 1.237 319 K CA 0.416 56.613 56.287 -0.150 0.000 1.161 319 K CB 0.084 32.550 32.500 -0.057 0.000 1.505 319 K HN 0.847 nan 8.250 nan 0.000 0.271 320 G N 2.205 110.722 108.800 -0.472 0.000 2.756 320 G HA2 -0.164 4.108 3.960 0.519 0.000 0.678 320 G HA3 -0.164 4.108 3.960 0.519 0.000 0.678 320 G C -2.910 171.463 174.900 -0.877 0.000 1.349 320 G CA -1.211 43.604 45.100 -0.475 0.000 0.847 320 G HN 0.283 nan 8.290 nan 0.000 0.548 321 P HA 0.463 nan 4.420 nan 0.000 0.282 321 P C 0.978 178.155 177.300 -0.205 0.000 1.249 321 P CA 1.373 64.381 63.100 -0.152 0.000 0.806 321 P CB 1.112 32.895 31.700 0.139 0.000 0.984 322 G N 1.555 110.272 108.800 -0.138 0.000 2.162 322 G HA2 -0.259 4.012 3.960 0.519 0.000 0.260 322 G HA3 -0.259 4.012 3.960 0.519 0.000 0.260 322 G C 0.110 174.986 174.900 -0.040 0.000 0.976 322 G CA 0.432 45.270 45.100 -0.436 0.000 0.655 322 G HN 0.743 nan 8.290 nan 0.000 0.533 323 D N 0.514 120.982 120.400 0.114 0.000 2.424 323 D HA 0.461 5.412 4.640 0.519 0.000 0.244 323 D C 1.430 178.029 176.300 0.499 0.000 1.134 323 D CA 1.035 55.161 54.000 0.210 0.000 0.881 323 D CB 0.641 41.467 40.800 0.043 0.000 1.191 323 D HN 0.402 nan 8.370 nan 0.000 0.445 324 T N -0.662 114.106 114.554 0.357 0.000 3.380 324 T HA 0.139 4.801 4.350 0.519 0.000 0.289 324 T C 1.136 176.092 174.700 0.426 0.000 1.012 324 T CA 0.042 62.414 62.100 0.453 0.000 0.944 324 T CB -0.464 68.552 68.868 0.247 0.000 1.172 324 T HN 0.260 nan 8.240 nan 0.000 0.502 325 S N 1.116 117.025 115.700 0.348 0.000 2.522 325 S HA 0.024 4.805 4.470 0.519 0.000 0.227 325 S C 1.448 176.180 174.600 0.220 0.000 0.986 325 S CA 0.040 58.388 58.200 0.246 0.000 0.929 325 S CB -0.433 62.882 63.200 0.192 0.000 0.769 325 S HN 0.431 nan 8.310 nan 0.000 0.529 326 N N 0.512 119.359 118.700 0.246 0.000 2.322 326 N HA 0.320 5.371 4.740 0.519 0.000 0.194 326 N C -1.071 174.335 175.510 -0.173 0.000 1.126 326 N CA 0.163 53.240 53.050 0.045 0.000 0.845 326 N CB 0.069 38.570 38.487 0.024 0.000 0.976 326 N HN 0.407 nan 8.380 nan 0.000 0.475 327 F N 0.430 120.480 119.950 0.168 0.000 2.522 327 F HA 0.297 5.130 4.527 0.510 0.000 0.324 327 F C 0.799 176.684 175.800 0.142 0.000 1.077 327 F CA -1.156 56.955 58.000 0.185 0.000 0.944 327 F CB 1.157 40.305 39.000 0.245 0.000 1.175 327 F HN -0.242 nan 8.300 nan 0.000 0.468 328 D N 1.058 121.633 120.400 0.293 0.000 2.361 328 D HA 0.048 5.000 4.640 0.519 0.000 0.239 328 D C -0.551 175.783 176.300 0.057 0.000 1.200 328 D CA 0.213 54.249 54.000 0.060 0.000 0.915 328 D CB 0.588 41.284 40.800 -0.174 0.000 1.170 328 D HN 0.381 nan 8.370 nan 0.000 0.444 329 D N 0.302 120.659 120.400 -0.071 0.000 2.210 329 D HA 0.221 5.173 4.640 0.519 0.000 0.249 329 D C -0.367 175.803 176.300 -0.217 0.000 1.078 329 D CA 0.083 54.070 54.000 -0.021 0.000 0.875 329 D CB 0.733 41.538 40.800 0.009 0.000 1.175 329 D HN 0.239 nan 8.370 nan 0.000 0.440 330 Y N 0.043 120.377 120.300 0.056 0.000 2.562 330 Y HA 0.148 5.008 4.550 0.518 0.000 0.343 330 Y C 0.709 176.627 175.900 0.031 0.000 1.025 330 Y CA -1.141 56.983 58.100 0.041 0.000 1.082 330 Y CB 1.242 39.724 38.460 0.036 0.000 1.264 330 Y HN 0.265 nan 8.280 nan 0.000 0.478 331 E N 1.197 121.507 120.200 0.184 0.000 2.344 331 E HA 0.157 4.819 4.350 0.519 0.000 0.270 331 E C -0.935 175.727 176.600 0.105 0.000 1.021 331 E CA -0.677 55.789 56.400 0.110 0.000 0.887 331 E CB 0.798 30.544 29.700 0.076 0.000 0.997 331 E HN 0.363 nan 8.360 nan 0.000 0.429 332 E N 2.763 123.009 120.200 0.076 0.000 2.343 332 E HA 0.196 4.858 4.350 0.519 0.000 0.269 332 E C -0.450 176.177 176.600 0.044 0.000 1.047 332 E CA -0.096 56.339 56.400 0.058 0.000 0.874 332 E CB 1.062 30.793 29.700 0.051 0.000 1.033 332 E HN 0.538 nan 8.360 nan 0.000 0.409 333 E N 1.290 121.511 120.200 0.034 0.000 2.272 333 E HA 0.202 4.863 4.350 0.519 0.000 0.269 333 E C -0.678 175.939 176.600 0.029 0.000 0.877 333 E CA -0.772 55.645 56.400 0.028 0.000 0.755 333 E CB 1.806 31.518 29.700 0.019 0.000 1.192 333 E HN 0.250 nan 8.360 nan 0.000 0.422 334 E N 1.774 121.992 120.200 0.030 0.000 2.373 334 E HA 0.180 4.841 4.350 0.519 0.000 0.263 334 E C 0.028 176.651 176.600 0.038 0.000 1.073 334 E CA -0.274 56.147 56.400 0.036 0.000 0.894 334 E CB 0.840 30.561 29.700 0.034 0.000 1.008 334 E HN 0.355 nan 8.360 nan 0.000 0.420 335 I N 2.988 123.591 120.570 0.054 0.000 2.308 335 I HA 0.144 4.626 4.170 0.519 0.000 0.293 335 I C 0.590 176.746 176.117 0.065 0.000 1.078 335 I CA -0.102 61.239 61.300 0.070 0.000 1.292 335 I CB -0.367 37.704 38.000 0.117 0.000 1.423 335 I HN 0.139 nan 8.210 nan 0.000 0.493 336 R N 4.477 125.005 120.500 0.047 0.000 2.265 336 R HA 0.651 5.302 4.340 0.519 0.000 0.319 336 R C -0.291 176.038 176.300 0.048 0.000 1.006 336 R CA -0.435 55.690 56.100 0.042 0.000 0.880 336 R CB 1.868 32.184 30.300 0.027 0.000 1.077 336 R HN 0.356 nan 8.270 nan 0.000 0.454 340 N N 3.776 122.487 118.700 0.018 0.000 2.430 340 N HA 0.275 5.326 4.740 0.519 0.000 0.292 340 N C -0.757 174.768 175.510 0.024 0.000 1.051 340 N CA -0.382 52.680 53.050 0.020 0.000 0.917 340 N CB 2.195 40.693 38.487 0.018 0.000 1.164 340 N HN 0.301 nan 8.380 nan 0.000 0.484 341 E N 1.280 121.497 120.200 0.028 0.000 2.414 341 E HA -0.055 4.606 4.350 0.519 0.000 0.263 341 E C 0.306 176.928 176.600 0.036 0.000 1.000 341 E CA 0.015 56.436 56.400 0.035 0.000 0.914 341 E CB 0.603 30.327 29.700 0.041 0.000 0.948 341 E HN 0.316 nan 8.360 nan 0.000 0.444 342 K N 2.616 123.040 120.400 0.040 0.000 2.225 342 K HA 0.135 4.766 4.320 0.519 0.000 0.204 342 K C 0.277 176.917 176.600 0.067 0.000 1.047 342 K CA 0.533 56.845 56.287 0.043 0.000 0.970 342 K CB 0.368 32.885 32.500 0.028 0.000 0.939 342 K HN 0.515 nan 8.250 nan 0.000 0.472 343 C N 1.256 120.620 119.300 0.107 0.000 3.465 343 C HA 0.378 5.149 4.460 0.519 0.000 0.193 343 C C 1.520 176.621 174.990 0.185 0.000 1.515 343 C CA -1.191 57.920 59.018 0.156 0.000 1.340 343 C CB -0.082 27.818 27.740 0.266 0.000 1.928 343 C HN 0.520 nan 8.230 nan 0.000 0.510 344 G N 1.784 110.651 108.800 0.112 0.000 2.421 344 G HA2 -0.157 4.115 3.960 0.519 0.000 0.216 344 G HA3 -0.157 4.115 3.960 0.519 0.000 0.216 344 G C 1.743 176.698 174.900 0.092 0.000 1.171 344 G CA 0.755 45.920 45.100 0.108 0.000 0.775 344 G HN 0.519 nan 8.290 nan 0.000 0.543 345 K N 0.741 121.167 120.400 0.043 0.000 2.097 345 K HA -0.046 4.585 4.320 0.519 0.000 0.206 345 K C 2.275 178.850 176.600 -0.042 0.000 1.049 345 K CA 1.211 57.502 56.287 0.006 0.000 0.933 345 K CB -0.288 32.206 32.500 -0.011 0.000 0.717 345 K HN 0.331 nan 8.250 nan 0.000 0.442 346 E N -0.192 119.949 120.200 -0.098 0.000 2.150 346 E HA -0.071 4.590 4.350 0.519 0.000 0.193 346 E C 0.510 176.812 176.600 -0.497 0.000 0.985 346 E CA 0.925 57.122 56.400 -0.337 0.000 0.814 346 E CB -0.022 29.387 29.700 -0.484 0.000 0.752 346 E HN 0.205 nan 8.360 nan 0.000 0.466 347 F N -0.210 119.753 119.950 0.022 0.000 2.855 347 F HA 0.202 5.040 4.527 0.518 0.000 0.317 347 F C 1.314 177.169 175.800 0.093 0.000 1.169 347 F CA -0.344 57.688 58.000 0.053 0.000 1.299 347 F CB 0.318 39.307 39.000 -0.017 0.000 0.962 347 F HN -0.082 nan 8.300 nan 0.000 0.506 348 S N -0.525 115.268 115.700 0.155 0.000 2.382 348 S HA -0.252 4.529 4.470 0.519 0.000 0.228 348 S C 1.851 176.533 174.600 0.138 0.000 1.027 348 S CA 1.437 59.714 58.200 0.129 0.000 0.991 348 S CB -0.423 62.815 63.200 0.063 0.000 0.823 348 S HN 0.702 nan 8.310 nan 0.000 0.469 349 E N 0.310 120.585 120.200 0.125 0.000 2.371 349 E HA 0.043 4.705 4.350 0.519 0.000 0.194 349 E C 0.672 177.341 176.600 0.116 0.000 1.012 349 E CA -0.383 56.064 56.400 0.078 0.000 0.860 349 E CB -0.235 29.472 29.700 0.010 0.000 0.811 349 E HN 0.450 nan 8.360 nan 0.000 0.502 350 F N 0.000 120.004 119.950 0.090 0.000 2.286 350 F HA 0.000 4.838 4.527 0.519 0.000 0.279 350 F CA 0.000 58.057 58.000 0.096 0.000 1.383 350 F CB 0.000 39.086 39.000 0.144 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574