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 2al6_1_A DATA FIRST_RESID 31 DATA SEQUENCE GAMERVLKVF HYFENSSEPT TWASIIRHGD ATDVRGIIQK IVDCHKVKNV DATA SEQUENCE ACYGLRLSHL QSEEVHWLHL DMGVSNVREK FELAHPPEEW KYELRIRYLP DATA SEQUENCE KGFLNQFTED KPTLNFFYQQ VKNDYMLEIA DQVDQEIALK LGCLEIRRSY DATA SEQUENCE GEMRGNALEK KSNYEVLEKD VGLRRFFPKS LLDSVKAKTL RKLIQQTFRQ DATA SEQUENCE FANLNREESI LKFFEILSPV YRFDKECFKC ALGSSWIISV ELAIGPEEGI DATA SEQUENCE SYLTDKGANP THLADFNQVQ TIQYSNSEDK DRKGMLQLKI AGAPEPLTVT DATA SEQUENCE APSLTIAENM ADLIDGYCRL VNGATQSFII RPQXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXTDDYAEI IDE 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 31 G C 0.000 174.898 174.900 -0.003 0.000 0.946 31 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 32 A N 3.217 126.034 122.820 -0.005 0.000 2.489 32 A HA 0.512 4.828 4.320 -0.006 0.000 0.289 32 A C 1.089 178.665 177.584 -0.013 0.000 1.216 32 A CA 0.197 52.229 52.037 -0.008 0.000 0.883 32 A CB -0.460 18.534 19.000 -0.009 0.000 1.110 32 A HN 0.694 nan 8.150 nan 0.000 0.523 33 M N 1.763 121.355 119.600 -0.013 0.000 2.245 33 M HA 0.033 4.509 4.480 -0.006 0.000 0.312 33 M C 0.646 176.925 176.300 -0.036 0.000 1.070 33 M CA 0.820 56.109 55.300 -0.019 0.000 1.162 33 M CB 0.269 32.862 32.600 -0.012 0.000 1.448 33 M HN 0.656 nan 8.290 nan 0.000 0.446 34 E N 1.607 121.781 120.200 -0.044 0.000 2.331 34 E HA 0.164 4.510 4.350 -0.006 0.000 0.272 34 E C -0.704 175.828 176.600 -0.114 0.000 1.036 34 E CA -0.306 56.050 56.400 -0.073 0.000 0.864 34 E CB 0.775 30.439 29.700 -0.061 0.000 1.035 34 E HN 0.445 nan 8.360 nan 0.000 0.408 35 R N 1.743 122.119 120.500 -0.207 0.000 2.288 35 R HA 0.213 4.550 4.340 -0.006 0.000 0.330 35 R C -0.675 175.402 176.300 -0.370 0.000 1.069 35 R CA -0.179 55.715 56.100 -0.345 0.000 0.941 35 R CB 0.401 30.322 30.300 -0.632 0.000 0.998 35 R HN 0.170 nan 8.270 nan 0.000 0.452 36 V N 5.024 124.851 119.914 -0.145 0.000 2.656 36 V HA 0.431 4.548 4.120 -0.006 0.000 0.307 36 V C -0.810 175.304 176.094 0.033 0.000 1.051 36 V CA -0.954 61.320 62.300 -0.044 0.000 0.893 36 V CB 1.978 33.782 31.823 -0.032 0.000 0.999 36 V HN 0.482 nan 8.190 nan 0.000 0.426 37 L N 3.870 125.126 121.223 0.056 0.000 2.401 37 L HA 0.631 4.968 4.340 -0.006 0.000 0.266 37 L C -0.543 176.303 176.870 -0.041 0.000 0.991 37 L CA -0.386 54.439 54.840 -0.025 0.000 0.818 37 L CB 1.913 43.911 42.059 -0.101 0.000 1.321 37 L HN 0.668 nan 8.230 nan 0.000 0.413 38 K N 3.654 124.028 120.400 -0.043 0.000 2.240 38 K HA 0.688 5.004 4.320 -0.006 0.000 0.271 38 K C -1.751 174.853 176.600 0.007 0.000 1.018 38 K CA -0.562 55.697 56.287 -0.047 0.000 0.874 38 K CB 1.216 33.688 32.500 -0.046 0.000 1.098 38 K HN 0.516 nan 8.250 nan 0.000 0.458 39 V N 6.121 126.026 119.914 -0.014 0.000 2.376 39 V HA 0.334 4.450 4.120 -0.006 0.000 0.287 39 V C -0.569 175.565 176.094 0.066 0.000 1.015 39 V CA -0.855 61.524 62.300 0.132 0.000 0.834 39 V CB 0.542 32.468 31.823 0.171 0.000 1.001 39 V HN 0.629 nan 8.190 nan 0.000 0.428 40 F N 5.103 125.087 119.950 0.056 0.000 2.450 40 F HA 0.512 5.036 4.527 -0.006 0.000 0.339 40 F C 1.076 176.844 175.800 -0.053 0.000 1.146 40 F CA 0.166 58.097 58.000 -0.114 0.000 1.267 40 F CB 0.486 39.382 39.000 -0.174 0.000 1.178 40 F HN 0.699 nan 8.300 nan 0.000 0.585 41 H N -0.717 118.374 119.070 0.036 0.000 2.905 41 H HA 0.283 4.835 4.556 -0.006 0.000 0.280 41 H C -1.655 173.356 175.328 -0.529 0.000 1.445 41 H CA -0.846 55.170 56.048 -0.053 0.000 1.165 41 H CB 0.925 30.867 29.762 0.301 0.000 1.857 41 H HN 0.582 nan 8.280 nan 0.000 0.567 42 Y N -0.189 119.859 120.300 -0.420 0.000 2.720 42 Y HA 0.300 4.847 4.550 -0.005 0.000 0.268 42 Y C -0.489 175.083 175.900 -0.546 0.000 1.142 42 Y CA -0.493 57.249 58.100 -0.596 0.000 1.193 42 Y CB 0.268 38.005 38.460 -1.205 0.000 1.176 42 Y HN 0.260 nan 8.280 nan 0.000 0.542 43 F N 1.746 121.776 119.950 0.134 0.000 2.404 43 F HA 0.136 4.660 4.527 -0.005 0.000 0.359 43 F C 0.923 176.418 175.800 -0.509 0.000 1.134 43 F CA -0.760 57.139 58.000 -0.167 0.000 1.160 43 F CB 0.344 38.926 39.000 -0.697 0.000 1.186 43 F HN 0.109 nan 8.300 nan 0.000 0.526 44 E N 4.123 123.970 120.200 -0.589 0.000 2.529 44 E HA -0.045 4.302 4.350 -0.006 0.000 0.259 44 E C -0.387 175.703 176.600 -0.850 0.000 0.966 44 E CA 0.207 55.865 56.400 -1.237 0.000 0.937 44 E CB 0.429 29.788 29.700 -0.569 0.000 0.923 44 E HN 0.607 nan 8.360 nan 0.000 0.468 45 N N 1.915 119.926 118.700 -1.149 0.000 3.091 45 N HA 0.102 4.839 4.740 -0.006 0.000 0.329 45 N C -1.219 174.212 175.510 -0.133 0.000 1.430 45 N CA -0.689 52.097 53.050 -0.439 0.000 0.755 45 N CB 1.497 39.803 38.487 -0.301 0.000 1.626 45 N HN 0.300 nan 8.380 nan 0.000 0.614 46 S N 0.414 116.127 115.700 0.022 0.000 3.363 46 S HA 0.450 4.916 4.470 -0.006 0.000 0.267 46 S C -0.469 174.240 174.600 0.183 0.000 1.288 46 S CA -0.138 58.120 58.200 0.097 0.000 0.948 46 S CB -1.359 61.878 63.200 0.063 0.000 1.397 46 S HN 0.611 nan 8.310 nan 0.000 0.493 47 S N 2.200 118.088 115.700 0.313 0.000 2.636 47 S HA 0.205 4.671 4.470 -0.006 0.000 0.277 47 S C -1.062 173.701 174.600 0.272 0.000 1.154 47 S CA -1.085 57.277 58.200 0.270 0.000 1.069 47 S CB 0.292 63.634 63.200 0.238 0.000 1.226 47 S HN 0.564 nan 8.310 nan 0.000 0.457 48 E N 1.756 121.953 120.200 -0.004 0.000 2.338 48 E HA 0.331 4.678 4.350 -0.006 0.000 0.272 48 E C -1.909 174.140 176.600 -0.918 0.000 1.029 48 E CA -1.991 54.236 56.400 -0.288 0.000 0.872 48 E CB 0.817 30.374 29.700 -0.239 0.000 1.015 48 E HN 0.203 nan 8.360 nan 0.000 0.417 49 P HA -0.166 nan 4.420 nan 0.000 0.216 49 P C 0.739 177.240 177.300 -1.332 0.000 1.154 49 P CA 1.675 63.467 63.100 -2.179 0.000 0.865 49 P CB 0.140 31.195 31.700 -1.075 0.000 0.789 50 T N -2.055 112.074 114.554 -0.708 0.000 3.163 50 T HA -0.051 4.295 4.350 -0.006 0.000 0.260 50 T C 1.435 176.002 174.700 -0.221 0.000 1.156 50 T CA 1.629 63.486 62.100 -0.405 0.000 1.072 50 T CB -0.861 67.831 68.868 -0.292 0.000 0.937 50 T HN 0.345 nan 8.240 nan 0.000 0.528 51 T N -2.837 111.517 114.554 -0.332 0.000 3.001 51 T HA 0.095 4.441 4.350 -0.006 0.000 0.251 51 T C 0.309 174.979 174.700 -0.049 0.000 1.040 51 T CA -0.661 61.386 62.100 -0.088 0.000 0.985 51 T CB -0.035 68.785 68.868 -0.081 0.000 1.011 51 T HN 0.203 nan 8.240 nan 0.000 0.509 52 W N 2.790 123.991 121.300 -0.164 0.000 2.381 52 W HA 0.675 5.331 4.660 -0.006 0.000 0.321 52 W C 0.387 176.507 176.519 -0.666 0.000 1.407 52 W CA -1.302 55.843 57.345 -0.334 0.000 1.274 52 W CB -1.028 28.246 29.460 -0.309 0.000 1.310 52 W HN 0.423 nan 8.180 nan 0.000 0.551 53 A N 2.296 124.853 122.820 -0.439 0.000 2.608 53 A HA 0.706 5.022 4.320 -0.006 0.000 0.292 53 A C -1.150 176.371 177.584 -0.105 0.000 1.066 53 A CA -0.663 51.038 52.037 -0.561 0.000 0.676 53 A CB 1.352 19.792 19.000 -0.933 0.000 1.277 53 A HN 0.233 nan 8.150 nan 0.000 0.413 54 S N 0.203 115.946 115.700 0.072 0.000 2.473 54 S HA 0.633 5.099 4.470 -0.006 0.000 0.307 54 S C -0.741 173.870 174.600 0.018 0.000 1.094 54 S CA -0.298 57.986 58.200 0.140 0.000 1.070 54 S CB 0.845 64.190 63.200 0.241 0.000 1.019 54 S HN 0.478 nan 8.310 nan 0.000 0.480 55 I N 4.123 124.693 120.570 -0.001 0.000 2.325 55 I HA 0.327 4.494 4.170 -0.006 0.000 0.291 55 I C -0.408 175.707 176.117 -0.005 0.000 1.019 55 I CA -0.052 61.237 61.300 -0.017 0.000 1.302 55 I CB 0.539 38.526 38.000 -0.022 0.000 1.401 55 I HN 0.424 nan 8.210 nan 0.000 0.485 56 I N 6.182 126.754 120.570 0.003 0.000 2.433 56 I HA 0.426 4.592 4.170 -0.006 0.000 0.292 56 I C 0.170 176.313 176.117 0.044 0.000 1.001 56 I CA -0.682 60.624 61.300 0.009 0.000 1.119 56 I CB 1.444 39.449 38.000 0.007 0.000 1.289 56 I HN 0.530 nan 8.210 nan 0.000 0.438 57 R N 6.511 127.012 120.500 0.001 0.000 2.294 57 R HA 0.433 4.770 4.340 -0.006 0.000 0.319 57 R C -0.800 175.492 176.300 -0.012 0.000 0.984 57 R CA -0.287 55.794 56.100 -0.031 0.000 0.861 57 R CB 0.944 31.223 30.300 -0.035 0.000 1.104 57 R HN 0.824 nan 8.270 nan 0.000 0.451 58 H N 0.783 119.815 119.070 -0.064 0.000 2.941 58 H HA 0.531 5.084 4.556 -0.006 0.000 0.344 58 H C -0.724 174.593 175.328 -0.018 0.000 1.235 58 H CA -0.870 55.139 56.048 -0.065 0.000 1.149 58 H CB 1.310 31.026 29.762 -0.077 0.000 1.885 58 H HN 0.654 nan 8.280 nan 0.000 0.558 59 G N -0.738 108.131 108.800 0.116 0.000 2.531 59 G HA2 0.110 4.066 3.960 -0.006 0.000 0.313 59 G HA3 0.110 4.066 3.960 -0.006 0.000 0.313 59 G C 0.122 175.097 174.900 0.125 0.000 1.238 59 G CA -0.117 45.023 45.100 0.067 0.000 0.994 59 G HN 0.685 nan 8.290 nan 0.000 0.493 60 D N -0.853 119.586 120.400 0.066 0.000 2.264 60 D HA 0.026 4.662 4.640 -0.006 0.000 0.208 60 D C 2.077 178.422 176.300 0.076 0.000 0.966 60 D CA 1.410 55.450 54.000 0.067 0.000 0.864 60 D CB 0.059 40.879 40.800 0.032 0.000 0.933 60 D HN 0.340 nan 8.370 nan 0.000 0.499 61 A N -0.599 122.265 122.820 0.073 0.000 2.465 61 A HA 0.260 4.577 4.320 -0.006 0.000 0.255 61 A C 0.664 178.282 177.584 0.057 0.000 1.274 61 A CA -0.299 51.772 52.037 0.057 0.000 0.920 61 A CB -0.044 18.983 19.000 0.044 0.000 1.033 61 A HN 0.084 nan 8.150 nan 0.000 0.516 62 T N 2.478 117.080 114.554 0.080 0.000 2.901 62 T HA 0.366 4.712 4.350 -0.006 0.000 0.301 62 T C -0.151 174.542 174.700 -0.011 0.000 1.012 62 T CA 0.207 62.330 62.100 0.039 0.000 1.135 62 T CB 0.680 69.580 68.868 0.053 0.000 0.936 62 T HN 0.642 nan 8.240 nan 0.000 0.539 63 D N 1.383 121.773 120.400 -0.016 0.000 2.384 63 D HA 0.342 4.978 4.640 -0.006 0.000 0.250 63 D C 1.158 177.441 176.300 -0.028 0.000 1.029 63 D CA -0.987 53.005 54.000 -0.012 0.000 0.990 63 D CB 0.492 41.296 40.800 0.008 0.000 1.175 63 D HN 0.158 nan 8.370 nan 0.000 0.532 64 V N 0.214 120.128 119.914 -0.001 0.000 2.380 64 V HA -0.283 3.833 4.120 -0.006 0.000 0.251 64 V C 2.601 178.702 176.094 0.012 0.000 1.063 64 V CA 2.305 64.617 62.300 0.019 0.000 1.055 64 V CB -0.785 31.081 31.823 0.072 0.000 0.657 64 V HN 0.668 nan 8.190 nan 0.000 0.455 65 R N 0.155 120.653 120.500 -0.003 0.000 2.083 65 R HA -0.173 4.163 4.340 -0.006 0.000 0.237 65 R C 2.355 178.647 176.300 -0.012 0.000 1.137 65 R CA 1.977 58.072 56.100 -0.008 0.000 0.951 65 R CB -0.787 29.500 30.300 -0.021 0.000 0.851 65 R HN 0.550 nan 8.270 nan 0.000 0.434 66 G N 1.224 110.011 108.800 -0.022 0.000 2.432 66 G HA2 -0.181 3.776 3.960 -0.006 0.000 0.219 66 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.219 66 G C 1.415 176.283 174.900 -0.054 0.000 1.135 66 G CA 0.459 45.538 45.100 -0.035 0.000 0.767 66 G HN 0.197 nan 8.290 nan 0.000 0.550 67 I N 0.946 121.483 120.570 -0.055 0.000 2.202 67 I HA -0.049 4.117 4.170 -0.006 0.000 0.242 67 I C 2.804 178.913 176.117 -0.014 0.000 1.091 67 I CA 0.792 62.059 61.300 -0.054 0.000 1.368 67 I CB -0.940 37.022 38.000 -0.064 0.000 1.058 67 I HN 0.178 nan 8.210 nan 0.000 0.410 68 I N 0.325 120.903 120.570 0.013 0.000 2.179 68 I HA -0.345 3.821 4.170 -0.006 0.000 0.242 68 I C 2.683 178.779 176.117 -0.034 0.000 1.088 68 I CA 1.405 62.721 61.300 0.028 0.000 1.357 68 I CB -0.406 37.636 38.000 0.070 0.000 1.051 68 I HN 0.279 nan 8.210 nan 0.000 0.409 69 Q N 0.767 120.544 119.800 -0.038 0.000 2.084 69 Q HA -0.278 4.058 4.340 -0.006 0.000 0.202 69 Q C 2.148 178.099 176.000 -0.081 0.000 0.978 69 Q CA 1.799 57.566 55.803 -0.061 0.000 0.844 69 Q CB 0.027 28.741 28.738 -0.040 0.000 0.898 69 Q HN 0.136 nan 8.270 nan 0.000 0.426 70 K N 0.585 120.938 120.400 -0.078 0.000 2.026 70 K HA -0.115 4.201 4.320 -0.006 0.000 0.208 70 K C 1.623 178.159 176.600 -0.107 0.000 1.048 70 K CA 1.488 57.716 56.287 -0.098 0.000 0.929 70 K CB -0.329 32.099 32.500 -0.120 0.000 0.713 70 K HN 0.263 nan 8.250 nan 0.000 0.439 71 I N 0.592 121.119 120.570 -0.073 0.000 2.202 71 I HA -0.239 3.927 4.170 -0.006 0.000 0.242 71 I C 2.160 178.218 176.117 -0.098 0.000 1.091 71 I CA 1.303 62.577 61.300 -0.043 0.000 1.368 71 I CB -0.430 37.605 38.000 0.059 0.000 1.058 71 I HN 0.084 nan 8.210 nan 0.000 0.410 72 V N -1.657 118.159 119.914 -0.164 0.000 2.453 72 V HA -0.175 3.941 4.120 -0.006 0.000 0.247 72 V C 1.867 177.811 176.094 -0.251 0.000 1.048 72 V CA 1.763 63.888 62.300 -0.291 0.000 1.049 72 V CB -0.759 30.789 31.823 -0.458 0.000 0.672 72 V HN 0.247 nan 8.190 nan 0.000 0.457 73 D N 0.112 120.400 120.400 -0.186 0.000 2.178 73 D HA -0.147 4.490 4.640 -0.006 0.000 0.202 73 D C 2.152 178.332 176.300 -0.199 0.000 0.974 73 D CA 1.670 55.577 54.000 -0.155 0.000 0.841 73 D CB -0.549 40.185 40.800 -0.109 0.000 0.953 73 D HN 0.657 nan 8.370 nan 0.000 0.478 74 C N 0.581 119.724 119.300 -0.262 0.000 2.432 74 C HA -0.076 4.380 4.460 -0.006 0.000 0.280 74 C C 1.793 176.442 174.990 -0.568 0.000 1.353 74 C CA 0.507 59.298 59.018 -0.378 0.000 1.766 74 C CB -1.085 26.403 27.740 -0.420 0.000 1.924 74 C HN 0.334 nan 8.230 nan 0.000 0.509 75 H N 0.365 119.149 119.070 -0.478 0.000 2.520 75 H HA 0.155 4.707 4.556 -0.006 0.000 0.284 75 H C 0.213 175.335 175.328 -0.344 0.000 1.037 75 H CA 0.155 55.862 56.048 -0.569 0.000 1.168 75 H CB 0.056 29.037 29.762 -1.301 0.000 1.497 75 H HN 0.465 nan 8.280 nan 0.000 0.547 76 K N 0.528 120.823 120.400 -0.175 0.000 3.150 76 K HA -0.123 4.193 4.320 -0.006 0.000 0.267 76 K C -0.329 176.238 176.600 -0.055 0.000 1.028 76 K CA 0.111 56.340 56.287 -0.097 0.000 0.753 76 K CB -2.140 30.320 32.500 -0.067 0.000 1.288 76 K HN 0.070 nan 8.250 nan 0.000 0.473 77 V N 1.059 120.926 119.914 -0.079 0.000 2.607 77 V HA 0.089 4.206 4.120 -0.006 0.000 0.289 77 V C 1.731 177.825 176.094 -0.001 0.000 1.053 77 V CA -0.079 62.207 62.300 -0.024 0.000 0.996 77 V CB 1.562 33.328 31.823 -0.095 0.000 0.995 77 V HN 0.312 nan 8.190 nan 0.000 0.476 78 K N 2.411 122.840 120.400 0.047 0.000 2.214 78 K HA 0.123 4.439 4.320 -0.006 0.000 0.201 78 K C 0.390 177.041 176.600 0.085 0.000 1.049 78 K CA 0.545 56.866 56.287 0.057 0.000 0.978 78 K CB 0.086 32.629 32.500 0.073 0.000 0.842 78 K HN 0.585 nan 8.250 nan 0.000 0.474 79 N N 1.634 120.411 118.700 0.129 0.000 3.245 79 N HA 0.026 4.763 4.740 -0.006 0.000 0.296 79 N C 0.506 176.152 175.510 0.227 0.000 1.254 79 N CA -0.210 52.943 53.050 0.172 0.000 1.190 79 N CB 0.745 39.362 38.487 0.216 0.000 1.460 79 N HN -0.118 nan 8.380 nan 0.000 0.538 80 V N 0.172 120.173 119.914 0.145 0.000 2.626 80 V HA -0.190 3.926 4.120 -0.006 0.000 0.252 80 V C 2.124 178.337 176.094 0.198 0.000 1.067 80 V CA 1.679 64.059 62.300 0.135 0.000 1.081 80 V CB -0.569 31.269 31.823 0.025 0.000 0.686 80 V HN 0.614 nan 8.190 nan 0.000 0.468 81 A N -1.557 121.345 122.820 0.137 0.000 2.239 81 A HA -0.127 4.189 4.320 -0.006 0.000 0.209 81 A C 2.016 179.680 177.584 0.133 0.000 1.171 81 A CA 1.305 53.391 52.037 0.082 0.000 0.768 81 A CB -0.838 18.172 19.000 0.016 0.000 0.790 81 A HN 0.620 nan 8.150 nan 0.000 0.478 82 C N -2.021 117.399 119.300 0.200 0.000 2.735 82 C HA 0.264 4.720 4.460 -0.006 0.000 0.271 82 C C 0.383 175.378 174.990 0.007 0.000 1.281 82 C CA -0.621 58.456 59.018 0.100 0.000 1.719 82 C CB -1.370 26.322 27.740 -0.081 0.000 2.024 82 C HN 0.576 nan 8.230 nan 0.000 0.566 83 Y N 1.251 121.597 120.300 0.077 0.000 2.310 83 Y HA 0.556 5.103 4.550 -0.005 0.000 0.326 83 Y C 0.845 176.869 175.900 0.207 0.000 1.151 83 Y CA 0.303 58.434 58.100 0.051 0.000 1.195 83 Y CB 0.475 38.910 38.460 -0.042 0.000 1.210 83 Y HN 0.186 nan 8.280 nan 0.000 0.483 84 G N 1.515 110.535 108.800 0.367 0.000 2.680 84 G HA2 0.585 4.541 3.960 -0.006 0.000 0.290 84 G HA3 0.585 4.541 3.960 -0.006 0.000 0.290 84 G C -2.352 172.831 174.900 0.473 0.000 1.355 84 G CA -0.854 44.517 45.100 0.451 0.000 0.903 84 G HN 0.465 nan 8.290 nan 0.000 0.474 85 L N 0.342 121.826 121.223 0.436 0.000 2.325 85 L HA 0.715 5.051 4.340 -0.006 0.000 0.281 85 L C 0.133 177.078 176.870 0.124 0.000 1.004 85 L CA -0.824 54.188 54.840 0.287 0.000 0.823 85 L CB 1.551 43.761 42.059 0.251 0.000 1.236 85 L HN 0.552 nan 8.230 nan 0.000 0.415 86 R N 4.361 124.749 120.500 -0.187 0.000 2.445 86 R HA 0.622 4.958 4.340 -0.006 0.000 0.308 86 R C -1.636 174.427 176.300 -0.394 0.000 0.961 86 R CA -0.860 54.840 56.100 -0.667 0.000 0.862 86 R CB 1.400 30.941 30.300 -1.265 0.000 1.144 86 R HN 0.632 nan 8.270 nan 0.000 0.447 87 L N 3.163 124.129 121.223 -0.428 0.000 2.280 87 L HA 0.442 4.779 4.340 -0.006 0.000 0.287 87 L C -1.259 175.459 176.870 -0.253 0.000 1.023 87 L CA 0.215 54.778 54.840 -0.463 0.000 0.819 87 L CB 1.775 43.420 42.059 -0.689 0.000 1.212 87 L HN 0.526 nan 8.230 nan 0.000 0.420 88 S N 3.873 119.493 115.700 -0.134 0.000 2.501 88 S HA 0.399 4.865 4.470 -0.006 0.000 0.301 88 S C -0.868 173.792 174.600 0.099 0.000 1.096 88 S CA -0.467 57.714 58.200 -0.031 0.000 1.063 88 S CB 0.827 63.950 63.200 -0.130 0.000 1.042 88 S HN 0.674 nan 8.310 nan 0.000 0.494 89 H N 3.825 122.847 119.070 -0.079 0.000 2.604 89 H HA 0.273 4.825 4.556 -0.006 0.000 0.306 89 H C 0.608 175.728 175.328 -0.347 0.000 1.075 89 H CA -0.394 55.390 56.048 -0.440 0.000 1.357 89 H CB 0.521 29.950 29.762 -0.554 0.000 1.426 89 H HN 0.585 nan 8.280 nan 0.000 0.470 90 L N 3.390 124.178 121.223 -0.724 0.000 2.141 90 L HA -0.161 4.175 4.340 -0.006 0.000 0.209 90 L C 1.884 178.416 176.870 -0.564 0.000 1.094 90 L CA 1.139 55.659 54.840 -0.535 0.000 0.763 90 L CB -0.137 41.664 42.059 -0.429 0.000 0.908 90 L HN 0.647 nan 8.230 nan 0.000 0.437 91 Q N -0.531 118.705 119.800 -0.940 0.000 2.247 91 Q HA 0.087 4.423 4.340 -0.006 0.000 0.205 91 Q C 0.428 176.303 176.000 -0.209 0.000 0.896 91 Q CA 0.123 55.614 55.803 -0.520 0.000 0.950 91 Q CB 0.486 28.954 28.738 -0.449 0.000 1.054 91 Q HN 0.583 nan 8.270 nan 0.000 0.482 92 S N -0.915 114.723 115.700 -0.103 0.000 2.815 92 S HA 0.139 4.605 4.470 -0.006 0.000 0.296 92 S C -0.140 174.459 174.600 -0.002 0.000 1.224 92 S CA -0.661 57.566 58.200 0.045 0.000 0.938 92 S CB 0.519 63.810 63.200 0.153 0.000 1.285 92 S HN 0.249 nan 8.310 nan 0.000 0.549 93 E N -0.002 120.203 120.200 0.009 0.000 2.562 93 E HA 0.199 4.545 4.350 -0.006 0.000 0.214 93 E C -0.001 176.592 176.600 -0.011 0.000 0.979 93 E CA -0.311 56.081 56.400 -0.012 0.000 1.002 93 E CB -0.086 29.606 29.700 -0.012 0.000 1.048 93 E HN 0.750 nan 8.360 nan 0.000 0.488 94 E N 2.221 122.424 120.200 0.005 0.000 2.351 94 E HA 0.209 4.556 4.350 -0.006 0.000 0.266 94 E C 0.138 176.700 176.600 -0.063 0.000 1.031 94 E CA -0.484 55.898 56.400 -0.030 0.000 0.911 94 E CB 1.303 31.017 29.700 0.023 0.000 0.986 94 E HN 0.109 nan 8.360 nan 0.000 0.446 95 V N 1.127 120.926 119.914 -0.191 0.000 2.769 95 V HA 0.562 4.678 4.120 -0.006 0.000 0.312 95 V C -1.247 174.585 176.094 -0.437 0.000 1.061 95 V CA -1.034 61.131 62.300 -0.225 0.000 0.931 95 V CB 1.532 33.248 31.823 -0.178 0.000 1.010 95 V HN 0.762 nan 8.190 nan 0.000 0.433 96 H N 1.946 120.902 119.070 -0.191 0.000 2.823 96 H HA 0.499 5.052 4.556 -0.005 0.000 0.332 96 H C -1.535 173.705 175.328 -0.147 0.000 0.980 96 H CA -0.107 55.873 56.048 -0.113 0.000 1.286 96 H CB 1.191 30.792 29.762 -0.269 0.000 1.541 96 H HN 0.824 nan 8.280 nan 0.000 0.521 97 W N 4.505 125.907 121.300 0.170 0.000 2.311 97 W HA 0.306 4.963 4.660 -0.006 0.000 0.310 97 W C -0.343 176.305 176.519 0.216 0.000 1.274 97 W CA -0.509 56.940 57.345 0.174 0.000 1.215 97 W CB 0.673 30.247 29.460 0.190 0.000 1.227 97 W HN 0.363 nan 8.180 nan 0.000 0.523 98 L N 4.680 126.136 121.223 0.388 0.000 2.260 98 L HA 0.192 4.528 4.340 -0.006 0.000 0.289 98 L C 0.313 177.396 176.870 0.356 0.000 1.057 98 L CA -1.055 53.984 54.840 0.333 0.000 0.811 98 L CB 0.182 42.388 42.059 0.245 0.000 1.184 98 L HN 0.371 nan 8.230 nan 0.000 0.429 99 H N 2.692 121.913 119.070 0.251 0.000 2.928 99 H HA 0.058 4.610 4.556 -0.006 0.000 0.338 99 H C 0.980 176.404 175.328 0.160 0.000 1.047 99 H CA 0.139 56.312 56.048 0.208 0.000 1.435 99 H CB 0.935 30.806 29.762 0.181 0.000 1.428 99 H HN 0.541 nan 8.280 nan 0.000 0.590 100 L N 2.686 123.652 121.223 -0.427 0.000 2.137 100 L HA -0.242 4.095 4.340 -0.006 0.000 0.213 100 L C 1.059 177.856 176.870 -0.122 0.000 1.085 100 L CA 1.556 56.252 54.840 -0.240 0.000 0.760 100 L CB -0.228 41.659 42.059 -0.286 0.000 0.893 100 L HN 0.715 nan 8.230 nan 0.000 0.434 101 D N -0.978 119.372 120.400 -0.083 0.000 2.348 101 D HA 0.091 4.727 4.640 -0.006 0.000 0.211 101 D C 1.023 177.392 176.300 0.115 0.000 0.998 101 D CA 0.361 54.412 54.000 0.085 0.000 0.873 101 D CB 0.149 41.069 40.800 0.200 0.000 0.925 101 D HN 0.267 nan 8.370 nan 0.000 0.524 102 M N 0.462 120.147 119.600 0.142 0.000 2.240 102 M HA 0.269 4.746 4.480 -0.006 0.000 0.333 102 M C 1.029 177.370 176.300 0.067 0.000 1.110 102 M CA -0.075 55.293 55.300 0.113 0.000 1.173 102 M CB 0.912 33.598 32.600 0.143 0.000 1.458 102 M HN -0.147 nan 8.290 nan 0.000 0.458 103 G N 0.947 109.775 108.800 0.047 0.000 2.390 103 G HA2 0.402 4.358 3.960 -0.006 0.000 0.270 103 G HA3 0.402 4.358 3.960 -0.006 0.000 0.270 103 G C 0.724 175.637 174.900 0.020 0.000 1.211 103 G CA -0.818 44.298 45.100 0.028 0.000 0.842 103 G HN 0.651 nan 8.290 nan 0.000 0.519 104 V N 2.498 122.398 119.914 -0.024 0.000 2.287 104 V HA -0.202 3.914 4.120 -0.006 0.000 0.248 104 V C 2.963 179.057 176.094 0.000 0.000 1.053 104 V CA 2.484 64.736 62.300 -0.080 0.000 1.027 104 V CB -0.590 31.017 31.823 -0.361 0.000 0.646 104 V HN 0.682 nan 8.190 nan 0.000 0.447 105 S N 0.267 116.004 115.700 0.062 0.000 2.383 105 S HA -0.157 4.309 4.470 -0.006 0.000 0.227 105 S C 1.878 176.502 174.600 0.041 0.000 1.026 105 S CA 1.226 59.480 58.200 0.090 0.000 0.981 105 S CB -0.438 62.820 63.200 0.098 0.000 0.818 105 S HN 0.626 nan 8.310 nan 0.000 0.472 106 N N 1.738 120.451 118.700 0.021 0.000 2.058 106 N HA -0.111 4.625 4.740 -0.006 0.000 0.191 106 N C 2.084 177.569 175.510 -0.041 0.000 1.037 106 N CA 1.777 54.819 53.050 -0.013 0.000 0.848 106 N CB -0.940 37.538 38.487 -0.015 0.000 1.021 106 N HN 0.472 nan 8.380 nan 0.000 0.422 107 V N 0.105 120.023 119.914 0.007 0.000 2.295 107 V HA -0.165 3.951 4.120 -0.006 0.000 0.246 107 V C 2.229 178.371 176.094 0.081 0.000 1.049 107 V CA 1.445 63.770 62.300 0.040 0.000 1.024 107 V CB -0.780 31.168 31.823 0.209 0.000 0.648 107 V HN 0.132 nan 8.190 nan 0.000 0.447 108 R N 0.188 120.756 120.500 0.113 0.000 2.120 108 R HA -0.144 4.193 4.340 -0.006 0.000 0.234 108 R C 2.366 178.694 176.300 0.046 0.000 1.123 108 R CA 1.802 57.975 56.100 0.122 0.000 0.975 108 R CB -0.364 29.998 30.300 0.104 0.000 0.866 108 R HN 0.593 nan 8.270 nan 0.000 0.446 109 E N 1.072 121.273 120.200 0.001 0.000 2.007 109 E HA -0.194 4.152 4.350 -0.006 0.000 0.194 109 E C 1.838 178.386 176.600 -0.087 0.000 0.999 109 E CA 1.453 57.838 56.400 -0.025 0.000 0.811 109 E CB -0.003 29.676 29.700 -0.035 0.000 0.762 109 E HN 0.115 nan 8.360 nan 0.000 0.450 110 K N -0.641 119.637 120.400 -0.204 0.000 2.059 110 K HA -0.212 4.105 4.320 -0.006 0.000 0.212 110 K C 1.860 178.205 176.600 -0.426 0.000 1.050 110 K CA 1.863 57.919 56.287 -0.384 0.000 0.927 110 K CB -0.308 31.811 32.500 -0.635 0.000 0.714 110 K HN 0.118 nan 8.250 nan 0.000 0.447 111 F N 1.255 121.079 119.950 -0.210 0.000 2.367 111 F HA 0.052 4.575 4.527 -0.006 0.000 0.298 111 F C 1.970 177.761 175.800 -0.016 0.000 1.094 111 F CA 0.768 58.589 58.000 -0.298 0.000 1.409 111 F CB -0.124 38.331 39.000 -0.909 0.000 1.064 111 F HN 0.113 nan 8.300 nan 0.000 0.528 112 E N 0.238 120.532 120.200 0.155 0.000 2.409 112 E HA -0.130 4.217 4.350 -0.006 0.000 0.198 112 E C 2.107 178.836 176.600 0.215 0.000 1.024 112 E CA 0.418 56.986 56.400 0.279 0.000 0.861 112 E CB -0.194 29.622 29.700 0.193 0.000 0.788 112 E HN 0.443 nan 8.360 nan 0.000 0.521 113 L N -0.051 121.242 121.223 0.117 0.000 2.179 113 L HA -0.068 4.268 4.340 -0.006 0.000 0.208 113 L C 2.388 179.290 176.870 0.053 0.000 1.096 113 L CA 0.648 55.522 54.840 0.057 0.000 0.779 113 L CB -0.190 41.863 42.059 -0.010 0.000 0.922 113 L HN 0.141 nan 8.230 nan 0.000 0.443 114 A N -1.451 121.431 122.820 0.104 0.000 1.855 114 A HA 0.012 4.328 4.320 -0.006 0.000 0.213 114 A C 0.722 178.133 177.584 -0.287 0.000 1.195 114 A CA 0.860 52.864 52.037 -0.054 0.000 0.610 114 A CB -0.049 19.024 19.000 0.123 0.000 0.837 114 A HN 0.315 nan 8.150 nan 0.000 0.444 115 H N -1.970 117.357 119.070 0.428 0.000 2.961 115 H HA 0.388 4.941 4.556 -0.006 0.000 0.371 115 H C -2.949 172.596 175.328 0.362 0.000 1.190 115 H CA -2.279 53.920 56.048 0.252 0.000 1.138 115 H CB 1.171 30.897 29.762 -0.060 0.000 1.816 115 H HN 0.023 nan 8.280 nan 0.000 0.551 116 P HA 0.018 nan 4.420 nan 0.000 0.269 116 P C -1.838 175.667 177.300 0.342 0.000 1.215 116 P CA -0.978 62.281 63.100 0.264 0.000 0.780 116 P CB 0.428 32.218 31.700 0.151 0.000 0.898 117 P HA -0.219 nan 4.420 nan 0.000 0.217 117 P C 0.863 178.346 177.300 0.305 0.000 1.148 117 P CA 1.591 64.938 63.100 0.411 0.000 0.834 117 P CB -0.120 31.741 31.700 0.268 0.000 0.783 118 E N -0.388 119.912 120.200 0.166 0.000 2.338 118 E HA -0.150 4.196 4.350 -0.006 0.000 0.197 118 E C 1.323 177.916 176.600 -0.012 0.000 1.007 118 E CA 0.874 57.322 56.400 0.081 0.000 0.849 118 E CB -0.687 29.037 29.700 0.040 0.000 0.774 118 E HN 0.489 nan 8.360 nan 0.000 0.506 119 E N -1.002 119.136 120.200 -0.104 0.000 2.463 119 E HA 0.043 4.389 4.350 -0.006 0.000 0.193 119 E C -0.487 175.798 176.600 -0.526 0.000 1.041 119 E CA -0.191 55.972 56.400 -0.395 0.000 0.879 119 E CB 0.222 29.604 29.700 -0.530 0.000 0.997 119 E HN 0.241 nan 8.360 nan 0.000 0.478 120 W N 1.341 122.650 121.300 0.015 0.000 2.606 120 W HA 0.390 5.046 4.660 -0.007 0.000 0.332 120 W C 0.093 176.606 176.519 -0.010 0.000 1.052 120 W CA -0.941 56.397 57.345 -0.012 0.000 1.223 120 W CB 1.423 30.919 29.460 0.061 0.000 1.383 120 W HN -0.331 nan 8.180 nan 0.000 0.524 121 K N 2.824 123.332 120.400 0.180 0.000 2.507 121 K HA 0.335 4.651 4.320 -0.006 0.000 0.252 121 K C -1.862 174.752 176.600 0.022 0.000 0.943 121 K CA -0.799 55.551 56.287 0.106 0.000 0.808 121 K CB 1.085 33.515 32.500 -0.117 0.000 1.142 121 K HN 0.465 nan 8.250 nan 0.000 0.426 122 Y N 1.976 122.383 120.300 0.179 0.000 2.326 122 Y HA 0.277 4.824 4.550 -0.006 0.000 0.337 122 Y C 0.033 176.050 175.900 0.195 0.000 1.023 122 Y CA -0.405 57.776 58.100 0.135 0.000 1.143 122 Y CB 1.540 40.077 38.460 0.127 0.000 1.183 122 Y HN 0.529 nan 8.280 nan 0.000 0.485 123 E N 3.366 123.694 120.200 0.213 0.000 2.246 123 E HA 0.395 4.742 4.350 -0.006 0.000 0.266 123 E C -1.799 174.955 176.600 0.256 0.000 0.880 123 E CA -1.117 55.415 56.400 0.219 0.000 0.762 123 E CB 1.556 31.305 29.700 0.082 0.000 1.180 123 E HN 0.593 nan 8.360 nan 0.000 0.416 124 L N 4.428 125.873 121.223 0.369 0.000 2.331 124 L HA 0.478 4.815 4.340 -0.006 0.000 0.278 124 L C -0.811 176.433 176.870 0.624 0.000 1.106 124 L CA 0.379 55.494 54.840 0.458 0.000 0.824 124 L CB 0.524 42.887 42.059 0.507 0.000 1.142 124 L HN 0.589 nan 8.230 nan 0.000 0.443 125 R N 4.139 124.980 120.500 0.567 0.000 2.764 125 R HA 0.552 4.889 4.340 -0.006 0.000 0.270 125 R C -1.345 175.134 176.300 0.299 0.000 1.014 125 R CA -0.946 55.515 56.100 0.602 0.000 0.904 125 R CB 1.575 32.190 30.300 0.524 0.000 1.236 125 R HN 0.551 nan 8.270 nan 0.000 0.466 126 I N 1.603 122.269 120.570 0.161 0.000 2.325 126 I HA 0.258 4.424 4.170 -0.006 0.000 0.291 126 I C 1.177 177.206 176.117 -0.148 0.000 1.019 126 I CA 0.213 61.377 61.300 -0.227 0.000 1.302 126 I CB 1.225 39.066 38.000 -0.265 0.000 1.401 126 I HN 0.588 nan 8.210 nan 0.000 0.485 127 R N 4.873 125.087 120.500 -0.478 0.000 2.412 127 R HA 0.155 4.492 4.340 -0.006 0.000 0.212 127 R C -0.629 175.092 176.300 -0.966 0.000 0.878 127 R CA 0.004 55.641 56.100 -0.772 0.000 1.022 127 R CB 0.592 30.128 30.300 -1.275 0.000 1.265 127 R HN 0.511 nan 8.270 nan 0.000 0.620 128 Y N 1.712 121.733 120.300 -0.465 0.000 2.417 128 Y HA 0.416 4.962 4.550 -0.007 0.000 0.336 128 Y C -0.547 175.049 175.900 -0.507 0.000 0.961 128 Y CA -0.849 56.743 58.100 -0.847 0.000 1.215 128 Y CB 1.066 38.956 38.460 -0.951 0.000 1.120 128 Y HN -0.154 nan 8.280 nan 0.000 0.499 129 L N 6.619 127.709 121.223 -0.223 0.000 2.275 129 L HA 0.502 4.838 4.340 -0.006 0.000 0.288 129 L C -2.210 174.725 176.870 0.108 0.000 1.046 129 L CA -2.125 52.623 54.840 -0.153 0.000 0.805 129 L CB 1.429 43.214 42.059 -0.457 0.000 1.193 129 L HN 0.352 nan 8.230 nan 0.000 0.426 130 P HA 0.156 nan 4.420 nan 0.000 0.276 130 P C -1.070 176.321 177.300 0.153 0.000 1.244 130 P CA -0.748 62.425 63.100 0.121 0.000 0.801 130 P CB 0.881 32.615 31.700 0.058 0.000 1.006 131 K N 0.619 121.099 120.400 0.134 0.000 2.448 131 K HA 0.333 4.649 4.320 -0.006 0.000 0.278 131 K C 1.243 177.844 176.600 0.000 0.000 1.009 131 K CA 1.239 57.581 56.287 0.091 0.000 0.995 131 K CB -1.072 31.460 32.500 0.054 0.000 0.917 131 K HN 0.818 nan 8.250 nan 0.000 0.481 132 G N 3.212 111.961 108.800 -0.086 0.000 2.314 132 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.292 132 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.292 132 G C 0.495 175.189 174.900 -0.344 0.000 1.059 132 G CA 0.586 45.535 45.100 -0.252 0.000 0.982 132 G HN 0.656 nan 8.290 nan 0.000 0.505 133 F N -1.648 118.091 119.950 -0.352 0.000 2.161 133 F HA 0.065 4.588 4.527 -0.007 0.000 0.300 133 F C 2.326 177.633 175.800 -0.822 0.000 1.089 133 F CA 1.327 58.868 58.000 -0.765 0.000 1.282 133 F CB -0.663 37.760 39.000 -0.962 0.000 1.010 133 F HN 0.256 nan 8.300 nan 0.000 0.485 134 L N 0.663 121.326 121.223 -0.933 0.000 2.017 134 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 134 L C 2.439 179.203 176.870 -0.177 0.000 1.073 134 L CA 1.460 56.049 54.840 -0.418 0.000 0.745 134 L CB -0.819 40.980 42.059 -0.433 0.000 0.894 134 L HN 0.226 nan 8.230 nan 0.000 0.432 135 N N -0.326 118.246 118.700 -0.213 0.000 2.166 135 N HA -0.231 4.505 4.740 -0.006 0.000 0.186 135 N C 1.815 177.312 175.510 -0.022 0.000 1.019 135 N CA 1.121 54.121 53.050 -0.084 0.000 0.856 135 N CB -0.176 38.257 38.487 -0.091 0.000 0.993 135 N HN 0.430 nan 8.380 nan 0.000 0.426 136 Q N -0.184 119.577 119.800 -0.064 0.000 2.123 136 Q HA 0.048 4.385 4.340 -0.006 0.000 0.199 136 Q C 1.664 177.809 176.000 0.241 0.000 0.966 136 Q CA 0.864 56.693 55.803 0.042 0.000 0.845 136 Q CB -0.034 28.700 28.738 -0.007 0.000 0.907 136 Q HN 0.390 nan 8.270 nan 0.000 0.439 137 F N 0.081 120.068 119.950 0.062 0.000 2.365 137 F HA -0.135 4.389 4.527 -0.005 0.000 0.300 137 F C 2.501 178.363 175.800 0.104 0.000 1.090 137 F CA 0.799 58.856 58.000 0.096 0.000 1.408 137 F CB -0.060 39.016 39.000 0.127 0.000 1.060 137 F HN 0.310 nan 8.300 nan 0.000 0.534 138 T N -2.794 111.919 114.554 0.265 0.000 2.962 138 T HA -0.147 4.200 4.350 -0.006 0.000 0.270 138 T C 1.307 176.093 174.700 0.144 0.000 1.088 138 T CA 0.963 63.170 62.100 0.179 0.000 1.127 138 T CB -0.194 68.745 68.868 0.118 0.000 0.883 138 T HN 0.058 nan 8.240 nan 0.000 0.493 139 E N 1.182 121.470 120.200 0.147 0.000 2.465 139 E HA 0.150 4.496 4.350 -0.006 0.000 0.191 139 E C -0.052 176.620 176.600 0.120 0.000 1.053 139 E CA 0.174 56.643 56.400 0.114 0.000 0.869 139 E CB 0.183 29.941 29.700 0.097 0.000 0.977 139 E HN 0.565 nan 8.360 nan 0.000 0.483 140 D N 0.158 120.647 120.400 0.148 0.000 2.621 140 D HA 0.078 4.714 4.640 -0.006 0.000 0.274 140 D C 1.064 177.440 176.300 0.126 0.000 1.215 140 D CA -0.245 53.830 54.000 0.125 0.000 0.810 140 D CB 0.399 41.276 40.800 0.127 0.000 1.248 140 D HN -0.275 nan 8.370 nan 0.000 0.517 141 K N 1.826 122.297 120.400 0.119 0.000 2.071 141 K HA -0.148 4.168 4.320 -0.006 0.000 0.217 141 K C -1.102 175.590 176.600 0.154 0.000 1.054 141 K CA 2.208 58.569 56.287 0.124 0.000 0.937 141 K CB -0.941 31.615 32.500 0.092 0.000 0.719 141 K HN 0.280 nan 8.250 nan 0.000 0.454 142 P HA -0.137 nan 4.420 nan 0.000 0.216 142 P C 1.018 178.532 177.300 0.358 0.000 1.153 142 P CA 1.873 65.135 63.100 0.270 0.000 0.858 142 P CB -0.095 31.736 31.700 0.218 0.000 0.789 143 T N -0.534 114.149 114.554 0.215 0.000 2.857 143 T HA -0.093 4.254 4.350 -0.006 0.000 0.266 143 T C 1.655 176.346 174.700 -0.015 0.000 1.048 143 T CA 0.738 62.869 62.100 0.051 0.000 1.139 143 T CB -0.827 67.893 68.868 -0.247 0.000 0.874 143 T HN -0.011 nan 8.240 nan 0.000 0.455 144 L N 1.788 123.075 121.223 0.105 0.000 2.046 144 L HA -0.030 4.307 4.340 -0.006 0.000 0.208 144 L C 1.806 178.892 176.870 0.360 0.000 1.077 144 L CA 1.822 56.839 54.840 0.294 0.000 0.747 144 L CB -0.788 41.446 42.059 0.292 0.000 0.896 144 L HN 0.136 nan 8.230 nan 0.000 0.432 145 N N -1.447 117.418 118.700 0.275 0.000 2.188 145 N HA -0.187 4.549 4.740 -0.006 0.000 0.184 145 N C 1.644 177.331 175.510 0.295 0.000 1.018 145 N CA 1.514 54.722 53.050 0.264 0.000 0.858 145 N CB -0.349 38.248 38.487 0.184 0.000 0.989 145 N HN 0.400 nan 8.380 nan 0.000 0.426 146 F N 0.394 120.421 119.950 0.129 0.000 2.051 146 F HA -0.157 4.366 4.527 -0.007 0.000 0.296 146 F C 2.002 177.865 175.800 0.104 0.000 1.122 146 F CA 1.348 59.364 58.000 0.027 0.000 1.201 146 F CB -0.394 38.534 39.000 -0.120 0.000 0.978 146 F HN 0.023 nan 8.300 nan 0.000 0.472 147 F N -0.769 119.362 119.950 0.302 0.000 2.126 147 F HA -0.320 4.203 4.527 -0.007 0.000 0.299 147 F C 2.390 178.333 175.800 0.237 0.000 1.096 147 F CA 1.649 59.797 58.000 0.247 0.000 1.255 147 F CB -0.585 38.604 39.000 0.315 0.000 0.997 147 F HN 0.186 nan 8.300 nan 0.000 0.479 148 Y N 1.119 121.522 120.300 0.171 0.000 2.145 148 Y HA -0.275 4.272 4.550 -0.006 0.000 0.286 148 Y C 2.447 178.122 175.900 -0.374 0.000 1.145 148 Y CA 1.877 59.879 58.100 -0.164 0.000 1.148 148 Y CB -0.727 37.641 38.460 -0.154 0.000 0.981 148 Y HN 0.071 nan 8.280 nan 0.000 0.507 149 Q N 0.388 119.965 119.800 -0.371 0.000 2.119 149 Q HA -0.237 4.100 4.340 -0.006 0.000 0.201 149 Q C 2.303 177.888 176.000 -0.691 0.000 0.972 149 Q CA 1.841 57.386 55.803 -0.430 0.000 0.847 149 Q CB -0.456 28.331 28.738 0.082 0.000 0.903 149 Q HN 0.707 nan 8.270 nan 0.000 0.433 150 Q N 0.161 119.417 119.800 -0.908 0.000 2.046 150 Q HA -0.113 4.223 4.340 -0.006 0.000 0.200 150 Q C 2.064 177.657 176.000 -0.679 0.000 0.975 150 Q CA 1.450 56.505 55.803 -1.248 0.000 0.836 150 Q CB 0.240 28.500 28.738 -0.796 0.000 0.896 150 Q HN 0.185 nan 8.270 nan 0.000 0.428 151 V N 1.208 120.771 119.914 -0.585 0.000 2.427 151 V HA -0.229 3.888 4.120 -0.006 0.000 0.248 151 V C 2.349 178.279 176.094 -0.273 0.000 1.051 151 V CA 1.981 64.060 62.300 -0.369 0.000 1.048 151 V CB -0.585 30.933 31.823 -0.509 0.000 0.666 151 V HN 0.358 nan 8.190 nan 0.000 0.456 152 K N 0.569 120.651 120.400 -0.531 0.000 2.026 152 K HA -0.237 4.079 4.320 -0.006 0.000 0.208 152 K C 2.209 178.683 176.600 -0.209 0.000 1.048 152 K CA 1.842 57.871 56.287 -0.431 0.000 0.929 152 K CB -0.319 31.633 32.500 -0.913 0.000 0.713 152 K HN 0.487 nan 8.250 nan 0.000 0.439 153 N N 0.583 119.102 118.700 -0.303 0.000 2.166 153 N HA -0.169 4.567 4.740 -0.006 0.000 0.186 153 N C 1.030 176.450 175.510 -0.151 0.000 1.019 153 N CA 1.547 54.473 53.050 -0.207 0.000 0.856 153 N CB -0.061 38.332 38.487 -0.157 0.000 0.993 153 N HN 0.214 nan 8.380 nan 0.000 0.426 154 D N -0.278 120.047 120.400 -0.124 0.000 2.117 154 D HA -0.153 4.483 4.640 -0.006 0.000 0.198 154 D C 1.690 177.928 176.300 -0.103 0.000 0.982 154 D CA 0.721 54.706 54.000 -0.024 0.000 0.828 154 D CB -0.554 40.326 40.800 0.134 0.000 0.967 154 D HN 0.418 nan 8.370 nan 0.000 0.464 155 Y N 1.108 121.211 120.300 -0.329 0.000 2.114 155 Y HA -0.209 4.337 4.550 -0.007 0.000 0.284 155 Y C 2.111 177.833 175.900 -0.297 0.000 1.143 155 Y CA 1.510 59.297 58.100 -0.522 0.000 1.135 155 Y CB -0.351 37.871 38.460 -0.396 0.000 0.980 155 Y HN -0.185 nan 8.280 nan 0.000 0.499 156 M N -0.494 118.845 119.600 -0.435 0.000 2.149 156 M HA -0.183 4.293 4.480 -0.006 0.000 0.261 156 M C 1.865 177.948 176.300 -0.362 0.000 1.064 156 M CA 1.452 56.459 55.300 -0.487 0.000 1.102 156 M CB -1.018 31.428 32.600 -0.256 0.000 1.369 156 M HN 0.387 nan 8.290 nan 0.000 0.408 157 L N -0.971 120.098 121.223 -0.258 0.000 2.307 157 L HA -0.014 4.322 4.340 -0.006 0.000 0.211 157 L C 2.062 178.837 176.870 -0.158 0.000 1.099 157 L CA 1.296 56.027 54.840 -0.183 0.000 0.816 157 L CB -0.516 41.465 42.059 -0.131 0.000 0.952 157 L HN 0.294 nan 8.230 nan 0.000 0.455 158 E N -0.666 119.431 120.200 -0.172 0.000 2.244 158 E HA 0.150 4.496 4.350 -0.006 0.000 0.196 158 E C 1.449 177.980 176.600 -0.115 0.000 0.939 158 E CA 0.792 57.135 56.400 -0.095 0.000 0.884 158 E CB 0.502 30.219 29.700 0.029 0.000 0.850 158 E HN 0.524 nan 8.360 nan 0.000 0.481 159 I N -4.632 115.796 120.570 -0.236 0.000 4.620 159 I HA 0.445 4.611 4.170 -0.006 0.000 0.347 159 I C 1.724 177.682 176.117 -0.265 0.000 1.302 159 I CA -0.170 61.030 61.300 -0.167 0.000 1.277 159 I CB 0.603 38.578 38.000 -0.042 0.000 1.566 159 I HN -0.134 nan 8.210 nan 0.000 0.547 160 A N 1.780 124.258 122.820 -0.570 0.000 1.917 160 A HA -0.228 4.088 4.320 -0.006 0.000 0.219 160 A C 1.858 179.311 177.584 -0.218 0.000 1.182 160 A CA 2.499 54.153 52.037 -0.640 0.000 0.633 160 A CB -0.661 17.892 19.000 -0.746 0.000 0.819 160 A HN 0.532 nan 8.150 nan 0.000 0.448 161 D N -1.021 119.281 120.400 -0.164 0.000 2.363 161 D HA -0.039 4.597 4.640 -0.006 0.000 0.220 161 D C 1.663 177.940 176.300 -0.037 0.000 0.994 161 D CA 0.645 54.600 54.000 -0.074 0.000 0.890 161 D CB 0.078 40.836 40.800 -0.069 0.000 0.906 161 D HN 0.490 nan 8.370 nan 0.000 0.530 162 Q N -0.040 119.737 119.800 -0.038 0.000 2.394 162 Q HA 0.086 4.422 4.340 -0.006 0.000 0.218 162 Q C 1.268 177.283 176.000 0.025 0.000 0.907 162 Q CA -0.052 55.749 55.803 -0.003 0.000 0.919 162 Q CB -0.275 28.463 28.738 0.000 0.000 1.051 162 Q HN 0.112 nan 8.270 nan 0.000 0.538 163 V N 3.765 123.704 119.914 0.042 0.000 3.287 163 V HA -0.022 4.094 4.120 -0.006 0.000 0.306 163 V C -0.129 176.008 176.094 0.072 0.000 1.103 163 V CA -0.262 62.086 62.300 0.080 0.000 1.159 163 V CB 0.665 32.575 31.823 0.145 0.000 1.036 163 V HN 0.392 nan 8.190 nan 0.000 0.487 164 D N 4.712 125.156 120.400 0.072 0.000 2.345 164 D HA 0.080 4.717 4.640 -0.006 0.000 0.247 164 D C 0.822 177.171 176.300 0.081 0.000 1.108 164 D CA -0.492 53.547 54.000 0.064 0.000 0.894 164 D CB 1.144 41.977 40.800 0.054 0.000 1.203 164 D HN 0.541 nan 8.370 nan 0.000 0.430 165 Q N 2.133 121.977 119.800 0.073 0.000 2.124 165 Q HA -0.295 4.042 4.340 -0.006 0.000 0.215 165 Q C 1.596 177.662 176.000 0.109 0.000 1.015 165 Q CA 2.109 57.963 55.803 0.085 0.000 0.890 165 Q CB -0.650 28.123 28.738 0.058 0.000 0.966 165 Q HN 0.644 nan 8.270 nan 0.000 0.412 166 E N 0.290 120.544 120.200 0.091 0.000 2.049 166 E HA -0.148 4.199 4.350 -0.006 0.000 0.198 166 E C 2.129 178.804 176.600 0.126 0.000 1.007 166 E CA 1.186 57.646 56.400 0.100 0.000 0.809 166 E CB -0.276 29.468 29.700 0.074 0.000 0.749 166 E HN 0.278 nan 8.360 nan 0.000 0.450 167 I N 0.773 121.407 120.570 0.105 0.000 2.142 167 I HA -0.245 3.921 4.170 -0.006 0.000 0.240 167 I C 2.334 178.528 176.117 0.128 0.000 1.078 167 I CA 1.507 62.859 61.300 0.087 0.000 1.343 167 I CB -1.544 36.490 38.000 0.057 0.000 1.046 167 I HN 0.088 nan 8.210 nan 0.000 0.405 168 A N 0.624 123.559 122.820 0.191 0.000 1.940 168 A HA -0.225 4.091 4.320 -0.006 0.000 0.219 168 A C 2.328 180.139 177.584 0.377 0.000 1.176 168 A CA 1.567 53.780 52.037 0.293 0.000 0.631 168 A CB -0.880 18.282 19.000 0.269 0.000 0.814 168 A HN 0.365 nan 8.150 nan 0.000 0.446 169 L N -0.387 121.046 121.223 0.350 0.000 2.056 169 L HA -0.090 4.246 4.340 -0.006 0.000 0.207 169 L C 2.295 179.450 176.870 0.475 0.000 1.078 169 L CA 2.040 57.158 54.840 0.464 0.000 0.749 169 L CB -0.437 41.782 42.059 0.266 0.000 0.901 169 L HN 0.331 nan 8.230 nan 0.000 0.433 170 K N -0.969 119.631 120.400 0.334 0.000 2.057 170 K HA -0.100 4.217 4.320 -0.006 0.000 0.206 170 K C 2.043 178.758 176.600 0.191 0.000 1.050 170 K CA 1.278 57.790 56.287 0.375 0.000 0.935 170 K CB -0.215 32.493 32.500 0.347 0.000 0.715 170 K HN 0.301 nan 8.250 nan 0.000 0.439 171 L N 0.008 121.287 121.223 0.093 0.000 2.056 171 L HA -0.110 4.227 4.340 -0.006 0.000 0.207 171 L C 2.563 179.498 176.870 0.108 0.000 1.078 171 L CA 1.368 56.232 54.840 0.040 0.000 0.749 171 L CB -0.868 41.106 42.059 -0.142 0.000 0.901 171 L HN 0.333 nan 8.230 nan 0.000 0.433 172 G N -0.750 108.058 108.800 0.014 0.000 2.418 172 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.217 172 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.217 172 G C 1.596 176.346 174.900 -0.249 0.000 1.158 172 G CA 0.979 45.779 45.100 -0.499 0.000 0.771 172 G HN 0.401 nan 8.290 nan 0.000 0.545 173 C N 0.068 119.466 119.300 0.163 0.000 2.440 173 C HA 0.160 4.616 4.460 -0.006 0.000 0.278 173 C C 2.879 177.994 174.990 0.209 0.000 1.295 173 C CA 0.235 59.474 59.018 0.368 0.000 1.738 173 C CB -1.023 27.076 27.740 0.599 0.000 1.987 173 C HN 0.427 nan 8.230 nan 0.000 0.492 174 L N 0.928 122.151 121.223 -0.001 0.000 2.042 174 L HA -0.177 4.160 4.340 -0.006 0.000 0.210 174 L C 2.709 179.551 176.870 -0.046 0.000 1.076 174 L CA 1.867 56.595 54.840 -0.186 0.000 0.749 174 L CB -0.585 41.299 42.059 -0.292 0.000 0.893 174 L HN 0.339 nan 8.230 nan 0.000 0.432 175 E N 0.702 120.923 120.200 0.036 0.000 2.150 175 E HA -0.180 4.166 4.350 -0.006 0.000 0.193 175 E C 2.012 178.666 176.600 0.090 0.000 0.985 175 E CA 1.174 57.623 56.400 0.082 0.000 0.814 175 E CB -0.166 29.639 29.700 0.175 0.000 0.752 175 E HN 0.442 nan 8.360 nan 0.000 0.466 176 I N 0.085 120.677 120.570 0.037 0.000 2.202 176 I HA -0.228 3.939 4.170 -0.006 0.000 0.242 176 I C 2.542 178.837 176.117 0.296 0.000 1.091 176 I CA 1.202 62.510 61.300 0.014 0.000 1.368 176 I CB -0.253 37.711 38.000 -0.061 0.000 1.058 176 I HN 0.102 nan 8.210 nan 0.000 0.410 177 R N 1.167 121.895 120.500 0.381 0.000 2.091 177 R HA -0.176 4.160 4.340 -0.006 0.000 0.238 177 R C 2.397 178.767 176.300 0.117 0.000 1.136 177 R CA 1.561 57.838 56.100 0.294 0.000 0.959 177 R CB -0.461 29.822 30.300 -0.029 0.000 0.856 177 R HN 0.110 nan 8.270 nan 0.000 0.437 178 R N -0.154 120.347 120.500 0.001 0.000 2.073 178 R HA 0.051 4.388 4.340 -0.006 0.000 0.229 178 R C 1.952 178.196 176.300 -0.093 0.000 1.120 178 R CA 1.768 57.816 56.100 -0.088 0.000 0.967 178 R CB -0.338 29.833 30.300 -0.215 0.000 0.862 178 R HN 0.300 nan 8.270 nan 0.000 0.436 179 S N -0.312 115.302 115.700 -0.144 0.000 2.402 179 S HA -0.090 4.377 4.470 -0.006 0.000 0.229 179 S C 0.251 174.548 174.600 -0.505 0.000 1.021 179 S CA 0.891 58.874 58.200 -0.360 0.000 0.974 179 S CB -0.084 62.786 63.200 -0.550 0.000 0.800 179 S HN 0.359 nan 8.310 nan 0.000 0.484 180 Y N 0.843 121.199 120.300 0.093 0.000 2.726 180 Y HA 0.457 5.004 4.550 -0.006 0.000 0.367 180 Y C 1.436 177.387 175.900 0.084 0.000 1.038 180 Y CA -0.897 57.252 58.100 0.082 0.000 1.174 180 Y CB 0.115 38.616 38.460 0.069 0.000 1.265 180 Y HN 0.147 nan 8.280 nan 0.000 0.622 181 G N -0.005 108.873 108.800 0.130 0.000 2.679 181 G HA2 -0.119 3.837 3.960 -0.006 0.000 0.212 181 G HA3 -0.119 3.837 3.960 -0.006 0.000 0.212 181 G C 1.314 176.280 174.900 0.109 0.000 1.137 181 G CA 0.477 45.638 45.100 0.102 0.000 0.787 181 G HN 0.348 nan 8.290 nan 0.000 0.534 182 E N -0.576 119.702 120.200 0.131 0.000 2.307 182 E HA 0.140 4.486 4.350 -0.006 0.000 0.195 182 E C 1.314 177.979 176.600 0.108 0.000 0.975 182 E CA -0.308 56.155 56.400 0.105 0.000 0.878 182 E CB 0.046 29.804 29.700 0.096 0.000 0.845 182 E HN 0.425 nan 8.360 nan 0.000 0.488 183 M N 1.525 121.210 119.600 0.142 0.000 2.248 183 M HA 0.045 4.521 4.480 -0.006 0.000 0.337 183 M C 0.054 176.425 176.300 0.119 0.000 1.121 183 M CA 0.196 55.561 55.300 0.109 0.000 1.155 183 M CB 0.592 33.253 32.600 0.101 0.000 1.514 183 M HN -0.221 nan 8.290 nan 0.000 0.452 184 R N 2.170 122.722 120.500 0.086 0.000 2.582 184 R HA 0.156 4.492 4.340 -0.006 0.000 0.271 184 R C 1.358 177.744 176.300 0.143 0.000 1.078 184 R CA 0.346 56.503 56.100 0.096 0.000 1.127 184 R CB 0.358 30.695 30.300 0.062 0.000 1.038 184 R HN 1.024 nan 8.270 nan 0.000 0.500 185 G N 1.781 110.678 108.800 0.161 0.000 2.507 185 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.221 185 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.221 185 G C 0.860 175.907 174.900 0.245 0.000 1.119 185 G CA 1.076 46.317 45.100 0.234 0.000 0.751 185 G HN 0.742 nan 8.290 nan 0.000 0.574 186 N N 0.319 119.098 118.700 0.132 0.000 2.214 186 N HA 0.383 5.119 4.740 -0.006 0.000 0.214 186 N C 1.740 177.268 175.510 0.030 0.000 1.132 186 N CA 0.619 53.722 53.050 0.089 0.000 0.856 186 N CB 0.010 38.533 38.487 0.061 0.000 1.020 186 N HN 0.179 nan 8.380 nan 0.000 0.509 187 A N 0.787 123.613 122.820 0.011 0.000 1.978 187 A HA -0.031 4.285 4.320 -0.006 0.000 0.220 187 A C 1.999 179.534 177.584 -0.082 0.000 1.170 187 A CA 0.763 52.777 52.037 -0.038 0.000 0.636 187 A CB -0.517 18.452 19.000 -0.052 0.000 0.810 187 A HN 0.242 nan 8.150 nan 0.000 0.448 188 L N -0.070 121.066 121.223 -0.145 0.000 2.362 188 L HA -0.098 4.239 4.340 -0.006 0.000 0.219 188 L C 2.148 178.986 176.870 -0.054 0.000 1.134 188 L CA 1.207 55.950 54.840 -0.162 0.000 0.807 188 L CB -0.313 41.526 42.059 -0.366 0.000 0.927 188 L HN 0.352 nan 8.230 nan 0.000 0.447 189 E N 0.251 120.431 120.200 -0.033 0.000 2.153 189 E HA -0.139 4.207 4.350 -0.006 0.000 0.194 189 E C 0.597 177.183 176.600 -0.024 0.000 0.988 189 E CA 0.655 57.042 56.400 -0.021 0.000 0.811 189 E CB -0.227 29.471 29.700 -0.003 0.000 0.746 189 E HN 0.485 nan 8.360 nan 0.000 0.466 190 K N 1.623 122.013 120.400 -0.016 0.000 2.379 190 K HA 0.114 4.431 4.320 -0.006 0.000 0.284 190 K C 1.089 177.695 176.600 0.010 0.000 1.044 190 K CA -0.032 56.249 56.287 -0.009 0.000 0.974 190 K CB 0.967 33.460 32.500 -0.010 0.000 0.962 190 K HN -0.085 nan 8.250 nan 0.000 0.474 191 K N 1.076 121.480 120.400 0.005 0.000 2.097 191 K HA -0.174 4.143 4.320 -0.006 0.000 0.206 191 K C 2.213 178.853 176.600 0.067 0.000 1.049 191 K CA 1.891 58.197 56.287 0.032 0.000 0.933 191 K CB -0.066 32.435 32.500 0.002 0.000 0.717 191 K HN 0.683 nan 8.250 nan 0.000 0.442 192 S N 1.481 117.200 115.700 0.030 0.000 2.370 192 S HA -0.179 4.287 4.470 -0.006 0.000 0.226 192 S C 1.743 176.351 174.600 0.012 0.000 1.033 192 S CA 1.386 59.599 58.200 0.021 0.000 1.011 192 S CB -0.364 62.838 63.200 0.005 0.000 0.852 192 S HN 0.225 nan 8.310 nan 0.000 0.457 193 N N 0.775 119.477 118.700 0.003 0.000 2.135 193 N HA -0.040 4.696 4.740 -0.006 0.000 0.186 193 N C 1.513 177.002 175.510 -0.035 0.000 1.027 193 N CA 1.506 54.532 53.050 -0.039 0.000 0.849 193 N CB -0.828 37.619 38.487 -0.068 0.000 1.002 193 N HN 0.631 nan 8.380 nan 0.000 0.425 194 Y N 2.256 122.501 120.300 -0.093 0.000 2.207 194 Y HA -0.205 4.342 4.550 -0.006 0.000 0.287 194 Y C 2.494 178.368 175.900 -0.043 0.000 1.156 194 Y CA 1.801 59.852 58.100 -0.081 0.000 1.182 194 Y CB -0.130 38.288 38.460 -0.070 0.000 0.979 194 Y HN 0.170 nan 8.280 nan 0.000 0.521 195 E N -0.343 119.915 120.200 0.096 0.000 2.070 195 E HA -0.225 4.121 4.350 -0.006 0.000 0.197 195 E C 2.072 178.644 176.600 -0.047 0.000 1.004 195 E CA 2.157 58.584 56.400 0.045 0.000 0.805 195 E CB -0.307 29.427 29.700 0.056 0.000 0.744 195 E HN 0.389 nan 8.360 nan 0.000 0.451 196 V N 1.640 121.519 119.914 -0.058 0.000 2.287 196 V HA -0.284 3.833 4.120 -0.006 0.000 0.248 196 V C 2.575 178.627 176.094 -0.070 0.000 1.053 196 V CA 1.743 64.008 62.300 -0.058 0.000 1.027 196 V CB -0.539 31.245 31.823 -0.064 0.000 0.646 196 V HN 0.339 nan 8.190 nan 0.000 0.447 197 L N -0.212 120.929 121.223 -0.137 0.000 2.093 197 L HA -0.176 4.160 4.340 -0.006 0.000 0.208 197 L C 2.605 179.421 176.870 -0.090 0.000 1.085 197 L CA 2.009 56.797 54.840 -0.087 0.000 0.755 197 L CB -0.621 41.329 42.059 -0.182 0.000 0.904 197 L HN 0.450 nan 8.230 nan 0.000 0.435 198 E N 0.192 120.243 120.200 -0.249 0.000 2.107 198 E HA -0.185 4.161 4.350 -0.006 0.000 0.191 198 E C 1.993 178.568 176.600 -0.043 0.000 0.982 198 E CA 0.926 57.223 56.400 -0.173 0.000 0.809 198 E CB 0.352 29.925 29.700 -0.211 0.000 0.756 198 E HN 0.258 nan 8.360 nan 0.000 0.459 199 K N 0.312 120.693 120.400 -0.031 0.000 2.190 199 K HA 0.024 4.340 4.320 -0.006 0.000 0.202 199 K C 1.718 178.320 176.600 0.003 0.000 1.045 199 K CA 0.839 57.124 56.287 -0.004 0.000 0.976 199 K CB -0.089 32.413 32.500 0.003 0.000 0.849 199 K HN 0.134 nan 8.250 nan 0.000 0.468 200 D N 0.761 121.162 120.400 0.002 0.000 2.144 200 D HA -0.060 4.576 4.640 -0.006 0.000 0.207 200 D C 2.132 178.447 176.300 0.026 0.000 0.970 200 D CA 0.833 54.840 54.000 0.012 0.000 0.853 200 D CB -0.164 40.643 40.800 0.012 0.000 1.007 200 D HN -0.160 nan 8.370 nan 0.000 0.469 201 V N 0.217 120.158 119.914 0.046 0.000 2.255 201 V HA 0.161 4.277 4.120 -0.006 0.000 0.243 201 V C 1.186 177.309 176.094 0.049 0.000 1.038 201 V CA 1.332 63.678 62.300 0.078 0.000 1.008 201 V CB -0.813 31.119 31.823 0.182 0.000 0.645 201 V HN 0.496 nan 8.190 nan 0.000 0.449 202 G N -0.571 108.271 108.800 0.070 0.000 3.355 202 G HA2 -0.120 3.836 3.960 -0.006 0.000 0.686 202 G HA3 -0.120 3.836 3.960 -0.006 0.000 0.686 202 G C -0.191 174.779 174.900 0.118 0.000 1.097 202 G CA -0.253 44.880 45.100 0.054 0.000 0.881 202 G HN 0.226 nan 8.290 nan 0.000 0.550 203 L N 1.949 123.282 121.223 0.184 0.000 2.549 203 L HA 0.003 4.339 4.340 -0.006 0.000 0.229 203 L C 2.813 179.879 176.870 0.326 0.000 1.158 203 L CA 0.373 55.450 54.840 0.394 0.000 0.842 203 L CB -0.315 41.932 42.059 0.314 0.000 0.952 203 L HN 0.501 nan 8.230 nan 0.000 0.452 204 R N 0.313 120.875 120.500 0.103 0.000 2.235 204 R HA -0.074 4.263 4.340 -0.006 0.000 0.213 204 R C 2.080 178.308 176.300 -0.118 0.000 1.059 204 R CA 0.594 56.709 56.100 0.024 0.000 0.997 204 R CB -0.396 29.890 30.300 -0.023 0.000 0.884 204 R HN 0.383 nan 8.270 nan 0.000 0.462 205 R N -0.275 120.039 120.500 -0.309 0.000 2.236 205 R HA -0.040 4.297 4.340 -0.006 0.000 0.208 205 R C 0.635 176.425 176.300 -0.849 0.000 1.036 205 R CA 1.091 56.794 56.100 -0.663 0.000 1.001 205 R CB 0.190 29.921 30.300 -0.949 0.000 0.896 205 R HN 0.122 nan 8.270 nan 0.000 0.464 206 F N -2.152 117.751 119.950 -0.078 0.000 2.747 206 F HA 0.349 4.872 4.527 -0.006 0.000 0.305 206 F C -0.051 175.434 175.800 -0.525 0.000 1.065 206 F CA -0.788 57.006 58.000 -0.343 0.000 1.230 206 F CB 0.433 39.101 39.000 -0.553 0.000 1.027 206 F HN -0.226 nan 8.300 nan 0.000 0.607 207 F N 1.563 121.649 119.950 0.226 0.000 2.561 207 F HA 0.561 5.085 4.527 -0.006 0.000 0.321 207 F C -2.408 173.424 175.800 0.053 0.000 1.065 207 F CA -3.061 55.035 58.000 0.160 0.000 0.934 207 F CB 0.844 39.947 39.000 0.171 0.000 1.215 207 F HN -0.380 nan 8.300 nan 0.000 0.471 208 P HA 0.093 nan 4.420 nan 0.000 0.274 208 P C 0.127 177.467 177.300 0.067 0.000 1.237 208 P CA -0.360 62.771 63.100 0.051 0.000 0.793 208 P CB 1.490 33.180 31.700 -0.016 0.000 0.977 209 K N 1.420 121.828 120.400 0.012 0.000 2.032 209 K HA -0.164 4.153 4.320 -0.006 0.000 0.209 209 K C 2.155 178.763 176.600 0.015 0.000 1.048 209 K CA 2.348 58.642 56.287 0.011 0.000 0.927 209 K CB -0.515 31.976 32.500 -0.015 0.000 0.712 209 K HN 0.549 nan 8.250 nan 0.000 0.441 210 S N 1.535 117.239 115.700 0.006 0.000 2.372 210 S HA -0.219 4.247 4.470 -0.006 0.000 0.227 210 S C 1.979 176.592 174.600 0.020 0.000 1.044 210 S CA 1.411 59.616 58.200 0.008 0.000 1.050 210 S CB -0.770 62.431 63.200 0.002 0.000 0.901 210 S HN 0.409 nan 8.310 nan 0.000 0.447 211 L N 0.903 122.150 121.223 0.040 0.000 2.141 211 L HA 0.152 4.488 4.340 -0.006 0.000 0.209 211 L C 2.189 179.069 176.870 0.015 0.000 1.094 211 L CA 1.608 56.473 54.840 0.042 0.000 0.763 211 L CB -0.813 41.300 42.059 0.090 0.000 0.908 211 L HN 0.426 nan 8.230 nan 0.000 0.437 212 L N -0.607 120.633 121.223 0.029 0.000 2.478 212 L HA -0.074 4.262 4.340 -0.006 0.000 0.223 212 L C 1.098 177.974 176.870 0.010 0.000 1.140 212 L CA 0.389 55.238 54.840 0.015 0.000 0.842 212 L CB -0.185 41.902 42.059 0.047 0.000 0.953 212 L HN 0.192 nan 8.230 nan 0.000 0.452 213 D N -2.037 118.369 120.400 0.009 0.000 2.469 213 D HA 0.029 4.665 4.640 -0.006 0.000 0.213 213 D C 1.671 177.972 176.300 0.002 0.000 1.135 213 D CA 0.486 54.489 54.000 0.005 0.000 0.834 213 D CB 0.659 41.461 40.800 0.003 0.000 1.009 213 D HN 0.155 nan 8.370 nan 0.000 0.507 214 S N -0.892 114.809 115.700 0.002 0.000 2.559 214 S HA 0.264 4.730 4.470 -0.006 0.000 0.226 214 S C 0.399 174.998 174.600 -0.002 0.000 1.000 214 S CA -0.340 57.861 58.200 0.001 0.000 0.948 214 S CB 0.575 63.778 63.200 0.005 0.000 0.870 214 S HN -0.137 nan 8.310 nan 0.000 0.497 215 V N 1.625 121.536 119.914 -0.006 0.000 2.823 215 V HA 0.429 4.546 4.120 -0.006 0.000 0.312 215 V C -0.506 175.580 176.094 -0.013 0.000 1.072 215 V CA -1.200 61.093 62.300 -0.012 0.000 0.937 215 V CB 2.031 33.841 31.823 -0.022 0.000 1.013 215 V HN 0.209 nan 8.190 nan 0.000 0.430 216 K N 1.980 122.371 120.400 -0.015 0.000 2.412 216 K HA 0.340 4.656 4.320 -0.006 0.000 0.281 216 K C 1.315 177.906 176.600 -0.016 0.000 1.027 216 K CA 0.441 56.720 56.287 -0.014 0.000 0.989 216 K CB 0.954 33.444 32.500 -0.017 0.000 0.935 216 K HN 0.833 nan 8.250 nan 0.000 0.475 217 A N 4.239 127.057 122.820 -0.005 0.000 1.884 217 A HA -0.270 4.046 4.320 -0.006 0.000 0.219 217 A C 2.069 179.644 177.584 -0.015 0.000 1.197 217 A CA 1.844 53.887 52.037 0.010 0.000 0.637 217 A CB -0.352 18.663 19.000 0.025 0.000 0.827 217 A HN 0.843 nan 8.150 nan 0.000 0.450 218 K N -1.395 118.985 120.400 -0.034 0.000 2.148 218 K HA -0.101 4.216 4.320 -0.006 0.000 0.204 218 K C 1.905 178.451 176.600 -0.091 0.000 1.050 218 K CA 1.642 57.887 56.287 -0.070 0.000 0.942 218 K CB -0.206 32.262 32.500 -0.053 0.000 0.724 218 K HN 0.513 nan 8.250 nan 0.000 0.446 219 T N 1.699 116.215 114.554 -0.063 0.000 2.896 219 T HA -0.101 4.245 4.350 -0.006 0.000 0.263 219 T C 1.622 176.277 174.700 -0.074 0.000 1.050 219 T CA 0.680 62.743 62.100 -0.062 0.000 1.140 219 T CB -0.081 68.763 68.868 -0.040 0.000 0.877 219 T HN 0.116 nan 8.240 nan 0.000 0.457 220 L N 1.819 123.002 121.223 -0.067 0.000 2.042 220 L HA -0.005 4.331 4.340 -0.006 0.000 0.210 220 L C 2.506 179.318 176.870 -0.097 0.000 1.076 220 L CA 1.769 56.565 54.840 -0.073 0.000 0.749 220 L CB -0.571 41.459 42.059 -0.049 0.000 0.893 220 L HN 0.097 nan 8.230 nan 0.000 0.432 221 R N -0.320 120.075 120.500 -0.175 0.000 2.080 221 R HA -0.214 4.123 4.340 -0.006 0.000 0.236 221 R C 2.282 178.385 176.300 -0.328 0.000 1.137 221 R CA 2.047 57.849 56.100 -0.496 0.000 0.943 221 R CB -0.220 29.574 30.300 -0.844 0.000 0.846 221 R HN 0.348 nan 8.270 nan 0.000 0.431 222 K N 0.370 120.642 120.400 -0.214 0.000 2.057 222 K HA -0.126 4.190 4.320 -0.006 0.000 0.207 222 K C 2.195 178.752 176.600 -0.071 0.000 1.049 222 K CA 1.682 57.889 56.287 -0.134 0.000 0.931 222 K CB -0.220 32.221 32.500 -0.098 0.000 0.714 222 K HN 0.203 nan 8.250 nan 0.000 0.440 223 L N 0.845 122.034 121.223 -0.056 0.000 2.012 223 L HA -0.227 4.109 4.340 -0.006 0.000 0.210 223 L C 2.405 179.295 176.870 0.032 0.000 1.073 223 L CA 1.328 56.160 54.840 -0.013 0.000 0.748 223 L CB -0.481 41.565 42.059 -0.021 0.000 0.891 223 L HN 0.180 nan 8.230 nan 0.000 0.431 224 I N -0.681 119.907 120.570 0.029 0.000 2.142 224 I HA -0.337 3.830 4.170 -0.006 0.000 0.240 224 I C 2.706 178.929 176.117 0.176 0.000 1.078 224 I CA 1.403 62.789 61.300 0.142 0.000 1.343 224 I CB -0.355 37.756 38.000 0.185 0.000 1.046 224 I HN 0.339 nan 8.210 nan 0.000 0.405 225 Q N 0.133 119.977 119.800 0.073 0.000 2.077 225 Q HA -0.321 4.016 4.340 -0.006 0.000 0.206 225 Q C 2.265 178.332 176.000 0.111 0.000 0.989 225 Q CA 1.946 57.791 55.803 0.070 0.000 0.853 225 Q CB -0.287 28.432 28.738 -0.032 0.000 0.907 225 Q HN 0.537 nan 8.270 nan 0.000 0.418 226 Q N -0.065 119.770 119.800 0.058 0.000 2.020 226 Q HA -0.165 4.171 4.340 -0.006 0.000 0.202 226 Q C 1.952 177.975 176.000 0.038 0.000 0.982 226 Q CA 1.895 57.720 55.803 0.036 0.000 0.838 226 Q CB 0.039 28.780 28.738 0.005 0.000 0.899 226 Q HN 0.368 nan 8.270 nan 0.000 0.423 227 T N 0.741 115.339 114.554 0.073 0.000 2.759 227 T HA -0.181 4.166 4.350 -0.006 0.000 0.269 227 T C 1.321 176.045 174.700 0.040 0.000 1.042 227 T CA 1.343 63.474 62.100 0.051 0.000 1.140 227 T CB -0.448 68.536 68.868 0.193 0.000 0.864 227 T HN 0.306 nan 8.240 nan 0.000 0.455 228 F N 2.053 122.045 119.950 0.070 0.000 2.134 228 F HA -0.050 4.474 4.527 -0.006 0.000 0.299 228 F C 2.470 178.282 175.800 0.019 0.000 1.097 228 F CA 1.081 59.158 58.000 0.127 0.000 1.264 228 F CB -0.166 38.914 39.000 0.135 0.000 1.001 228 F HN -0.075 nan 8.300 nan 0.000 0.479 229 R N -0.015 120.544 120.500 0.099 0.000 2.133 229 R HA -0.254 4.082 4.340 -0.006 0.000 0.247 229 R C 2.083 178.278 176.300 -0.175 0.000 1.151 229 R CA 2.045 58.144 56.100 -0.002 0.000 0.971 229 R CB -0.582 29.723 30.300 0.008 0.000 0.866 229 R HN 0.491 nan 8.270 nan 0.000 0.447 230 Q N -1.020 118.554 119.800 -0.377 0.000 2.291 230 Q HA -0.107 4.229 4.340 -0.006 0.000 0.205 230 Q C 0.881 176.565 176.000 -0.526 0.000 0.970 230 Q CA 1.199 56.666 55.803 -0.560 0.000 0.876 230 Q CB 0.167 28.335 28.738 -0.950 0.000 0.935 230 Q HN 0.425 nan 8.270 nan 0.000 0.455 231 F N -1.759 118.060 119.950 -0.219 0.000 2.688 231 F HA 0.403 4.926 4.527 -0.007 0.000 0.310 231 F C 1.666 177.225 175.800 -0.402 0.000 1.098 231 F CA -0.348 57.481 58.000 -0.284 0.000 1.228 231 F CB 0.344 39.155 39.000 -0.314 0.000 1.042 231 F HN -0.045 nan 8.300 nan 0.000 0.557 232 A N 1.491 124.157 122.820 -0.257 0.000 2.024 232 A HA -0.222 4.094 4.320 -0.006 0.000 0.220 232 A C 2.118 179.687 177.584 -0.025 0.000 1.164 232 A CA 1.989 53.924 52.037 -0.171 0.000 0.643 232 A CB -0.661 18.356 19.000 0.027 0.000 0.806 232 A HN 0.507 nan 8.150 nan 0.000 0.451 233 N N -0.642 118.052 118.700 -0.011 0.000 2.422 233 N HA 0.040 4.776 4.740 -0.006 0.000 0.181 233 N C -0.037 175.485 175.510 0.021 0.000 1.080 233 N CA 0.062 53.122 53.050 0.017 0.000 0.893 233 N CB -0.339 38.158 38.487 0.017 0.000 0.973 233 N HN 0.265 nan 8.380 nan 0.000 0.456 234 L N 3.093 124.325 121.223 0.015 0.000 2.367 234 L HA 0.130 4.466 4.340 -0.006 0.000 0.275 234 L C 0.571 177.441 176.870 0.000 0.000 1.129 234 L CA -0.239 54.607 54.840 0.010 0.000 0.839 234 L CB 0.487 42.548 42.059 0.004 0.000 1.133 234 L HN 0.279 nan 8.230 nan 0.000 0.453 235 N N 2.663 121.364 118.700 0.003 0.000 2.418 235 N HA 0.255 4.991 4.740 -0.006 0.000 0.283 235 N C 0.831 176.325 175.510 -0.026 0.000 1.267 235 N CA -0.327 52.724 53.050 0.002 0.000 0.975 235 N CB 0.387 38.881 38.487 0.012 0.000 1.167 235 N HN 0.362 nan 8.380 nan 0.000 0.581 236 R N -0.704 119.778 120.500 -0.030 0.000 2.083 236 R HA -0.179 4.157 4.340 -0.006 0.000 0.237 236 R C 1.796 178.039 176.300 -0.096 0.000 1.137 236 R CA 1.762 57.818 56.100 -0.074 0.000 0.951 236 R CB -0.452 29.815 30.300 -0.056 0.000 0.851 236 R HN 0.787 nan 8.270 nan 0.000 0.434 237 E N 1.342 121.519 120.200 -0.039 0.000 2.031 237 E HA -0.208 4.138 4.350 -0.006 0.000 0.193 237 E C 1.648 178.243 176.600 -0.009 0.000 0.994 237 E CA 1.325 57.720 56.400 -0.009 0.000 0.800 237 E CB 0.102 29.819 29.700 0.029 0.000 0.752 237 E HN 0.387 nan 8.360 nan 0.000 0.447 238 E N 0.041 120.237 120.200 -0.007 0.000 2.265 238 E HA -0.127 4.219 4.350 -0.006 0.000 0.196 238 E C 2.108 178.684 176.600 -0.041 0.000 0.996 238 E CA 0.956 57.355 56.400 -0.000 0.000 0.832 238 E CB 0.066 29.771 29.700 0.009 0.000 0.756 238 E HN 0.117 nan 8.360 nan 0.000 0.491 239 S N 0.550 116.191 115.700 -0.100 0.000 2.395 239 S HA -0.004 4.463 4.470 -0.006 0.000 0.225 239 S C 1.980 176.461 174.600 -0.199 0.000 1.027 239 S CA 0.396 58.489 58.200 -0.179 0.000 0.965 239 S CB 0.024 63.100 63.200 -0.207 0.000 0.812 239 S HN 0.194 nan 8.310 nan 0.000 0.482 240 I N 1.624 122.049 120.570 -0.242 0.000 2.202 240 I HA -0.173 3.994 4.170 -0.006 0.000 0.242 240 I C 2.014 178.190 176.117 0.097 0.000 1.091 240 I CA 1.137 62.266 61.300 -0.285 0.000 1.368 240 I CB -0.401 37.445 38.000 -0.256 0.000 1.058 240 I HN 0.233 nan 8.210 nan 0.000 0.410 241 L N 0.548 121.874 121.223 0.172 0.000 2.046 241 L HA -0.239 4.098 4.340 -0.006 0.000 0.208 241 L C 2.587 179.584 176.870 0.212 0.000 1.077 241 L CA 1.484 56.490 54.840 0.278 0.000 0.747 241 L CB -0.606 41.551 42.059 0.164 0.000 0.896 241 L HN 0.211 nan 8.230 nan 0.000 0.432 242 K N 0.045 120.492 120.400 0.078 0.000 2.148 242 K HA -0.211 4.105 4.320 -0.006 0.000 0.204 242 K C 2.080 178.675 176.600 -0.007 0.000 1.050 242 K CA 1.145 57.441 56.287 0.015 0.000 0.942 242 K CB -0.196 32.245 32.500 -0.098 0.000 0.724 242 K HN 0.116 nan 8.250 nan 0.000 0.446 243 F N 0.230 120.071 119.950 -0.181 0.000 2.095 243 F HA -0.161 4.363 4.527 -0.005 0.000 0.298 243 F C 1.414 177.113 175.800 -0.168 0.000 1.104 243 F CA 1.585 59.437 58.000 -0.247 0.000 1.232 243 F CB -0.236 38.583 39.000 -0.301 0.000 0.987 243 F HN -0.009 nan 8.300 nan 0.000 0.475 244 F N 0.692 120.763 119.950 0.202 0.000 2.146 244 F HA -0.156 4.368 4.527 -0.006 0.000 0.298 244 F C 2.635 178.530 175.800 0.158 0.000 1.096 244 F CA 1.496 59.603 58.000 0.180 0.000 1.275 244 F CB -0.655 38.518 39.000 0.288 0.000 1.008 244 F HN 0.062 nan 8.300 nan 0.000 0.480 245 E N 1.006 121.376 120.200 0.283 0.000 2.085 245 E HA -0.234 4.113 4.350 -0.006 0.000 0.194 245 E C 2.157 178.810 176.600 0.089 0.000 0.994 245 E CA 1.601 58.103 56.400 0.170 0.000 0.801 245 E CB -0.224 29.546 29.700 0.116 0.000 0.743 245 E HN 0.453 nan 8.360 nan 0.000 0.453 246 I N 0.440 121.007 120.570 -0.006 0.000 2.406 246 I HA -0.191 3.975 4.170 -0.006 0.000 0.249 246 I C 2.400 178.448 176.117 -0.114 0.000 1.122 246 I CA 0.231 61.489 61.300 -0.070 0.000 1.431 246 I CB -0.017 37.901 38.000 -0.137 0.000 1.087 246 I HN 0.221 nan 8.210 nan 0.000 0.424 247 L N -0.193 120.907 121.223 -0.205 0.000 2.131 247 L HA -0.082 4.254 4.340 -0.006 0.000 0.206 247 L C 2.560 179.548 176.870 0.196 0.000 1.087 247 L CA 1.532 56.275 54.840 -0.161 0.000 0.767 247 L CB -0.595 41.194 42.059 -0.451 0.000 0.917 247 L HN 0.089 nan 8.230 nan 0.000 0.441 248 S N -0.018 115.885 115.700 0.338 0.000 2.368 248 S HA -0.163 4.304 4.470 -0.006 0.000 0.226 248 S C -0.189 174.451 174.600 0.068 0.000 1.044 248 S CA 2.206 60.543 58.200 0.227 0.000 1.062 248 S CB -1.188 62.131 63.200 0.197 0.000 0.931 248 S HN 0.363 nan 8.310 nan 0.000 0.440 249 P HA -0.035 nan 4.420 nan 0.000 0.217 249 P C 1.280 178.609 177.300 0.048 0.000 1.148 249 P CA 0.823 63.945 63.100 0.036 0.000 0.828 249 P CB 0.040 31.761 31.700 0.035 0.000 0.783 250 V N -3.834 116.134 119.914 0.088 0.000 3.556 250 V HA 0.216 4.332 4.120 -0.006 0.000 0.287 250 V C -0.613 175.614 176.094 0.222 0.000 1.422 250 V CA -0.205 62.167 62.300 0.119 0.000 1.038 250 V CB -0.091 31.796 31.823 0.108 0.000 0.850 250 V HN -0.067 nan 8.190 nan 0.000 0.437 251 Y N 1.863 122.201 120.300 0.064 0.000 2.322 251 Y HA 0.593 5.140 4.550 -0.005 0.000 0.324 251 Y C -0.178 175.752 175.900 0.050 0.000 1.027 251 Y CA -1.432 56.736 58.100 0.113 0.000 1.179 251 Y CB 0.994 39.581 38.460 0.212 0.000 1.136 251 Y HN -0.033 nan 8.280 nan 0.000 0.449 252 R N 6.828 127.103 120.500 -0.375 0.000 2.210 252 R HA 0.180 4.516 4.340 -0.006 0.000 0.338 252 R C -0.538 175.417 176.300 -0.575 0.000 1.062 252 R CA -0.098 55.727 56.100 -0.459 0.000 0.902 252 R CB -0.360 29.771 30.300 -0.281 0.000 1.050 252 R HN 0.797 nan 8.270 nan 0.000 0.461 253 F N -0.291 119.523 119.950 -0.227 0.000 2.688 253 F HA 0.275 4.800 4.527 -0.003 0.000 0.310 253 F C 0.390 176.199 175.800 0.014 0.000 1.098 253 F CA -1.040 56.875 58.000 -0.141 0.000 1.228 253 F CB 0.283 39.302 39.000 0.032 0.000 1.042 253 F HN 0.226 nan 8.300 nan 0.000 0.557 254 D N 1.163 121.463 120.400 -0.166 0.000 2.501 254 D HA 0.176 4.812 4.640 -0.006 0.000 0.226 254 D C -0.166 176.111 176.300 -0.038 0.000 1.198 254 D CA -0.052 53.908 54.000 -0.066 0.000 0.830 254 D CB 0.051 40.830 40.800 -0.034 0.000 1.014 254 D HN 0.635 nan 8.370 nan 0.000 0.496 255 K N -1.001 119.377 120.400 -0.038 0.000 2.589 255 K HA 0.371 4.687 4.320 -0.006 0.000 0.265 255 K C -1.451 175.138 176.600 -0.019 0.000 0.935 255 K CA -0.740 55.544 56.287 -0.005 0.000 0.850 255 K CB 1.755 34.240 32.500 -0.025 0.000 1.372 255 K HN -0.183 nan 8.250 nan 0.000 0.420 256 E N 1.705 121.921 120.200 0.027 0.000 2.214 256 E HA 0.445 4.792 4.350 -0.006 0.000 0.274 256 E C -0.928 175.613 176.600 -0.097 0.000 0.977 256 E CA -0.996 55.362 56.400 -0.070 0.000 0.827 256 E CB 1.914 31.609 29.700 -0.008 0.000 1.130 256 E HN 0.537 nan 8.360 nan 0.000 0.394 257 C N 2.486 121.589 119.300 -0.328 0.000 2.507 257 C HA 0.630 5.086 4.460 -0.006 0.000 0.319 257 C C -0.983 173.713 174.990 -0.490 0.000 1.208 257 C CA -0.789 58.106 59.018 -0.205 0.000 1.619 257 C CB -0.175 27.502 27.740 -0.105 0.000 2.230 257 C HN 0.576 nan 8.230 nan 0.000 0.492 258 F N 1.071 121.046 119.950 0.041 0.000 2.569 258 F HA 0.450 4.973 4.527 -0.008 0.000 0.312 258 F C 0.167 175.992 175.800 0.043 0.000 1.109 258 F CA -0.814 57.214 58.000 0.046 0.000 0.919 258 F CB 1.246 40.275 39.000 0.049 0.000 1.211 258 F HN 0.308 nan 8.300 nan 0.000 0.446 259 K N 3.030 123.550 120.400 0.200 0.000 2.262 259 K HA 0.606 4.922 4.320 -0.006 0.000 0.282 259 K C -0.582 176.100 176.600 0.136 0.000 1.066 259 K CA -0.278 56.089 56.287 0.134 0.000 0.901 259 K CB 0.709 33.263 32.500 0.089 0.000 1.089 259 K HN 0.881 nan 8.250 nan 0.000 0.476 260 C N -0.181 119.183 119.300 0.106 0.000 3.221 260 C HA 0.923 5.380 4.460 -0.006 0.000 0.371 260 C C -1.111 173.903 174.990 0.040 0.000 2.951 260 C CA -1.114 57.949 59.018 0.073 0.000 1.273 260 C CB 0.824 28.603 27.740 0.065 0.000 3.371 260 C HN 0.707 nan 8.230 nan 0.000 0.457 261 A N 0.179 123.010 122.820 0.019 0.000 2.488 261 A HA 0.788 5.105 4.320 -0.006 0.000 0.298 261 A C -1.393 176.180 177.584 -0.019 0.000 1.044 261 A CA -0.379 51.658 52.037 -0.000 0.000 0.693 261 A CB 0.805 19.811 19.000 0.011 0.000 1.272 261 A HN 0.930 nan 8.150 nan 0.000 0.402 262 L N 1.603 122.800 121.223 -0.043 0.000 2.322 262 L HA 0.846 5.182 4.340 -0.006 0.000 0.279 262 L C 0.661 177.514 176.870 -0.028 0.000 1.036 262 L CA -0.171 54.637 54.840 -0.053 0.000 0.807 262 L CB 1.840 43.835 42.059 -0.106 0.000 1.226 262 L HN 1.320 nan 8.230 nan 0.000 0.433 263 G N 1.095 109.884 108.800 -0.018 0.000 2.535 263 G HA2 -0.023 3.934 3.960 -0.006 0.000 0.662 263 G HA3 -0.023 3.934 3.960 -0.006 0.000 0.662 263 G C -0.250 174.646 174.900 -0.007 0.000 1.417 263 G CA -0.225 44.879 45.100 0.006 0.000 0.866 263 G HN 0.522 nan 8.290 nan 0.000 0.647 264 S N 0.282 115.976 115.700 -0.010 0.000 2.438 264 S HA 0.147 4.614 4.470 -0.006 0.000 0.220 264 S C 2.402 176.953 174.600 -0.081 0.000 1.045 264 S CA 1.489 59.667 58.200 -0.036 0.000 0.940 264 S CB 0.114 63.297 63.200 -0.028 0.000 0.863 264 S HN 1.128 nan 8.310 nan 0.000 0.539 265 S N -0.085 115.550 115.700 -0.108 0.000 2.339 265 S HA 0.114 4.580 4.470 -0.006 0.000 0.213 265 S C -0.453 173.890 174.600 -0.428 0.000 1.033 265 S CA 0.068 58.089 58.200 -0.300 0.000 0.950 265 S CB -0.267 62.728 63.200 -0.341 0.000 0.893 265 S HN 0.517 nan 8.310 nan 0.000 0.492 266 W N 2.147 123.434 121.300 -0.020 0.000 2.338 266 W HA 0.526 5.185 4.660 -0.002 0.000 0.307 266 W C -0.611 175.890 176.519 -0.029 0.000 1.167 266 W CA -0.823 56.508 57.345 -0.022 0.000 1.208 266 W CB 0.589 30.035 29.460 -0.024 0.000 1.228 266 W HN 0.098 nan 8.180 nan 0.000 0.499 267 I N 5.494 126.157 120.570 0.155 0.000 2.321 267 I HA 0.334 4.501 4.170 -0.006 0.000 0.291 267 I C -0.233 175.934 176.117 0.082 0.000 0.998 267 I CA -1.315 60.032 61.300 0.079 0.000 1.227 267 I CB 0.501 38.523 38.000 0.035 0.000 1.368 267 I HN 0.344 nan 8.210 nan 0.000 0.466 268 I N 5.411 126.004 120.570 0.038 0.000 2.410 268 I HA 0.160 4.326 4.170 -0.006 0.000 0.286 268 I C 0.505 176.612 176.117 -0.017 0.000 1.009 268 I CA -0.524 60.780 61.300 0.007 0.000 1.111 268 I CB 1.846 39.828 38.000 -0.030 0.000 1.262 268 I HN 0.603 nan 8.210 nan 0.000 0.443 269 S N 6.902 122.603 115.700 0.002 0.000 2.531 269 S HA 0.614 5.080 4.470 -0.006 0.000 0.279 269 S C -0.177 174.423 174.600 0.000 0.000 1.305 269 S CA -0.458 57.747 58.200 0.008 0.000 1.058 269 S CB 1.196 64.411 63.200 0.025 0.000 0.899 269 S HN 0.561 nan 8.310 nan 0.000 0.493 270 V N 0.223 120.142 119.914 0.009 0.000 3.181 270 V HA 0.742 4.858 4.120 -0.006 0.000 0.307 270 V C -1.043 175.099 176.094 0.079 0.000 1.310 270 V CA -1.155 61.164 62.300 0.033 0.000 1.067 270 V CB 1.484 33.287 31.823 -0.034 0.000 1.081 270 V HN 0.993 nan 8.190 nan 0.000 0.453 271 E N 0.537 120.809 120.200 0.121 0.000 2.165 271 E HA 0.635 4.981 4.350 -0.006 0.000 0.266 271 E C -1.409 175.289 176.600 0.163 0.000 0.889 271 E CA -0.682 55.794 56.400 0.127 0.000 0.756 271 E CB 1.648 31.405 29.700 0.095 0.000 1.131 271 E HN 0.748 nan 8.360 nan 0.000 0.411 272 L N 3.151 124.485 121.223 0.184 0.000 2.312 272 L HA 0.615 4.952 4.340 -0.006 0.000 0.281 272 L C -0.212 176.776 176.870 0.197 0.000 1.070 272 L CA -0.795 54.162 54.840 0.194 0.000 0.805 272 L CB 1.545 43.716 42.059 0.187 0.000 1.174 272 L HN 0.614 nan 8.230 nan 0.000 0.434 273 A N 5.812 128.710 122.820 0.129 0.000 2.285 273 A HA 0.702 5.018 4.320 -0.006 0.000 0.310 273 A C -0.600 177.037 177.584 0.088 0.000 1.266 273 A CA -0.391 51.699 52.037 0.088 0.000 0.832 273 A CB 0.330 19.343 19.000 0.021 0.000 1.163 273 A HN 0.642 nan 8.150 nan 0.000 0.499 274 I N 2.577 123.239 120.570 0.153 0.000 2.378 274 I HA 0.702 4.868 4.170 -0.006 0.000 0.291 274 I C 0.628 176.815 176.117 0.118 0.000 0.992 274 I CA -0.156 61.235 61.300 0.152 0.000 1.154 274 I CB 2.097 40.251 38.000 0.257 0.000 1.315 274 I HN 0.797 nan 8.210 nan 0.000 0.448 275 G N 6.408 115.237 108.800 0.050 0.000 2.451 275 G HA2 0.292 4.249 3.960 -0.006 0.000 0.292 275 G HA3 0.292 4.249 3.960 -0.006 0.000 0.292 275 G C -2.771 172.145 174.900 0.026 0.000 1.427 275 G CA -0.492 44.626 45.100 0.030 0.000 0.792 275 G HN 0.284 nan 8.290 nan 0.000 0.498 276 P HA -0.100 nan 4.420 nan 0.000 0.215 276 P C 1.199 178.534 177.300 0.060 0.000 1.157 276 P CA 1.286 64.501 63.100 0.191 0.000 0.868 276 P CB 0.320 32.177 31.700 0.261 0.000 0.788 277 E N 0.601 120.826 120.200 0.041 0.000 2.021 277 E HA -0.192 4.154 4.350 -0.006 0.000 0.200 277 E C 1.253 177.805 176.600 -0.080 0.000 1.015 277 E CA 1.626 58.017 56.400 -0.016 0.000 0.824 277 E CB -0.540 29.151 29.700 -0.015 0.000 0.762 277 E HN 0.502 nan 8.360 nan 0.000 0.454 278 E N -0.241 119.905 120.200 -0.091 0.000 2.496 278 E HA 0.344 4.690 4.350 -0.006 0.000 0.202 278 E C 1.004 177.516 176.600 -0.147 0.000 1.021 278 E CA 0.362 56.707 56.400 -0.092 0.000 1.015 278 E CB -0.136 29.535 29.700 -0.048 0.000 1.102 278 E HN 0.199 nan 8.360 nan 0.000 0.452 279 G N 1.918 110.478 108.800 -0.401 0.000 2.702 279 G HA2 -0.369 3.588 3.960 -0.006 0.000 0.342 279 G HA3 -0.369 3.588 3.960 -0.006 0.000 0.342 279 G C 0.102 174.596 174.900 -0.675 0.000 1.258 279 G CA 0.755 45.230 45.100 -1.042 0.000 0.990 279 G HN 0.411 nan 8.290 nan 0.000 0.548 280 I N 2.124 122.381 120.570 -0.521 0.000 2.355 280 I HA 0.564 4.731 4.170 -0.006 0.000 0.288 280 I C 0.395 176.376 176.117 -0.227 0.000 0.999 280 I CA 0.205 61.352 61.300 -0.255 0.000 1.163 280 I CB 1.671 39.554 38.000 -0.196 0.000 1.316 280 I HN 0.816 nan 8.210 nan 0.000 0.454 281 S N 5.614 121.258 115.700 -0.094 0.000 2.705 281 S HA 0.719 5.185 4.470 -0.006 0.000 0.280 281 S C -1.174 173.464 174.600 0.063 0.000 1.174 281 S CA -0.774 57.392 58.200 -0.057 0.000 0.823 281 S CB 2.047 65.198 63.200 -0.081 0.000 1.162 281 S HN 0.541 nan 8.310 nan 0.000 0.487 282 Y N -0.620 119.658 120.300 -0.037 0.000 2.545 282 Y HA 0.816 5.361 4.550 -0.008 0.000 0.348 282 Y C -1.546 174.350 175.900 -0.006 0.000 1.002 282 Y CA -1.568 56.525 58.100 -0.012 0.000 1.039 282 Y CB 0.924 39.376 38.460 -0.013 0.000 1.271 282 Y HN 0.677 nan 8.280 nan 0.000 0.467 283 L N 3.196 124.483 121.223 0.107 0.000 2.276 283 L HA 0.335 4.671 4.340 -0.006 0.000 0.286 283 L C 1.161 178.112 176.870 0.134 0.000 1.061 283 L CA -0.215 54.635 54.840 0.016 0.000 0.807 283 L CB 1.772 43.852 42.059 0.036 0.000 1.177 283 L HN 1.054 nan 8.230 nan 0.000 0.429 284 T N -1.538 113.032 114.554 0.026 0.000 2.732 284 T HA -0.037 4.309 4.350 -0.006 0.000 0.261 284 T C 0.299 175.053 174.700 0.089 0.000 1.040 284 T CA 0.748 62.922 62.100 0.124 0.000 1.145 284 T CB -0.083 68.807 68.868 0.037 0.000 0.866 284 T HN 0.741 nan 8.240 nan 0.000 0.427 285 D N 0.513 120.937 120.400 0.040 0.000 2.736 285 D HA 0.191 4.827 4.640 -0.006 0.000 0.223 285 D C -1.302 175.007 176.300 0.015 0.000 1.231 285 D CA -1.034 52.984 54.000 0.031 0.000 0.818 285 D CB 1.742 42.556 40.800 0.023 0.000 1.587 285 D HN 0.490 nan 8.370 nan 0.000 0.463 286 K N 0.193 120.603 120.400 0.016 0.000 2.473 286 K HA 0.282 4.598 4.320 -0.006 0.000 0.277 286 K C 0.953 177.553 176.600 0.001 0.000 1.052 286 K CA 0.698 56.990 56.287 0.009 0.000 1.114 286 K CB -0.126 32.381 32.500 0.011 0.000 0.869 286 K HN 0.824 nan 8.250 nan 0.000 0.481 287 G N 1.757 110.553 108.800 -0.006 0.000 2.349 287 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.213 287 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.213 287 G C 0.264 175.152 174.900 -0.019 0.000 1.044 287 G CA -0.205 44.889 45.100 -0.010 0.000 0.633 287 G HN 1.049 nan 8.290 nan 0.000 0.506 288 A N 0.647 123.455 122.820 -0.021 0.000 2.407 288 A HA 0.615 4.932 4.320 -0.006 0.000 0.248 288 A C 0.485 178.038 177.584 -0.051 0.000 1.082 288 A CA 0.434 52.451 52.037 -0.033 0.000 0.785 288 A CB 0.041 19.022 19.000 -0.031 0.000 1.020 288 A HN 0.700 nan 8.150 nan 0.000 0.489 289 N N 2.054 120.718 118.700 -0.060 0.000 2.395 289 N HA 0.254 4.990 4.740 -0.006 0.000 0.246 289 N C -2.329 173.113 175.510 -0.114 0.000 1.246 289 N CA -0.196 52.809 53.050 -0.076 0.000 0.879 289 N CB 0.017 38.461 38.487 -0.072 0.000 1.098 289 N HN 0.524 nan 8.380 nan 0.000 0.444 290 P HA 0.079 nan 4.420 nan 0.000 0.275 290 P C -0.859 176.297 177.300 -0.240 0.000 1.227 290 P CA -0.173 62.818 63.100 -0.181 0.000 0.781 290 P CB 0.653 32.283 31.700 -0.116 0.000 0.906 291 T N 2.420 116.698 114.554 -0.460 0.000 2.743 291 T HA 0.134 4.481 4.350 -0.006 0.000 0.293 291 T C 0.106 174.655 174.700 -0.251 0.000 0.945 291 T CA 0.017 61.861 62.100 -0.426 0.000 1.030 291 T CB -0.282 68.152 68.868 -0.723 0.000 0.912 291 T HN 0.421 nan 8.240 nan 0.000 0.483 292 H N 2.921 121.885 119.070 -0.177 0.000 2.928 292 H HA 0.184 4.735 4.556 -0.008 0.000 0.338 292 H C 0.492 175.792 175.328 -0.047 0.000 1.047 292 H CA 0.184 56.161 56.048 -0.118 0.000 1.435 292 H CB 0.353 30.045 29.762 -0.116 0.000 1.428 292 H HN 0.556 nan 8.280 nan 0.000 0.590 293 L N 3.389 124.250 121.223 -0.603 0.000 2.515 293 L HA 0.502 4.838 4.340 -0.006 0.000 0.202 293 L C 0.337 176.891 176.870 -0.527 0.000 1.056 293 L CA 0.598 55.223 54.840 -0.359 0.000 0.847 293 L CB 0.229 42.200 42.059 -0.147 0.000 1.131 293 L HN 0.718 nan 8.230 nan 0.000 0.484 294 A N -1.078 121.254 122.820 -0.813 0.000 2.605 294 A HA 0.482 4.799 4.320 -0.006 0.000 0.294 294 A C -1.877 175.496 177.584 -0.351 0.000 1.062 294 A CA -0.724 51.046 52.037 -0.445 0.000 0.682 294 A CB 1.145 20.017 19.000 -0.215 0.000 1.278 294 A HN -0.055 nan 8.150 nan 0.000 0.410 295 D N 0.288 120.644 120.400 -0.073 0.000 2.294 295 D HA 0.463 5.099 4.640 -0.006 0.000 0.250 295 D C 0.804 176.999 176.300 -0.175 0.000 1.058 295 D CA -0.210 53.708 54.000 -0.137 0.000 0.950 295 D CB 0.778 41.559 40.800 -0.033 0.000 1.158 295 D HN 0.440 nan 8.370 nan 0.000 0.453 296 F N 0.865 120.784 119.950 -0.051 0.000 2.161 296 F HA -0.251 4.274 4.527 -0.004 0.000 0.300 296 F C 2.130 177.872 175.800 -0.097 0.000 1.089 296 F CA 0.830 58.779 58.000 -0.084 0.000 1.282 296 F CB -0.221 38.739 39.000 -0.067 0.000 1.010 296 F HN 0.341 nan 8.300 nan 0.000 0.485 297 N N 0.494 119.254 118.700 0.100 0.000 2.520 297 N HA -0.174 4.563 4.740 -0.006 0.000 0.185 297 N C 0.988 176.497 175.510 -0.002 0.000 1.068 297 N CA 1.003 54.069 53.050 0.027 0.000 0.911 297 N CB -0.853 37.652 38.487 0.031 0.000 0.961 297 N HN 0.431 nan 8.380 nan 0.000 0.446 298 Q N -0.186 119.612 119.800 -0.002 0.000 2.408 298 Q HA 0.188 4.524 4.340 -0.006 0.000 0.205 298 Q C -0.258 175.731 176.000 -0.017 0.000 0.919 298 Q CA 0.019 55.817 55.803 -0.008 0.000 0.932 298 Q CB 0.710 29.442 28.738 -0.011 0.000 1.058 298 Q HN 0.185 nan 8.270 nan 0.000 0.517 299 V N 2.343 122.239 119.914 -0.031 0.000 2.479 299 V HA -0.067 4.050 4.120 -0.006 0.000 0.281 299 V C 0.898 176.957 176.094 -0.059 0.000 1.031 299 V CA 0.690 62.964 62.300 -0.044 0.000 1.038 299 V CB 1.006 32.800 31.823 -0.049 0.000 0.981 299 V HN 0.328 nan 8.190 nan 0.000 0.478 300 Q N 2.399 122.206 119.800 0.013 0.000 2.442 300 Q HA 0.163 4.500 4.340 -0.006 0.000 0.228 300 Q C 0.536 176.643 176.000 0.178 0.000 0.902 300 Q CA 0.752 56.613 55.803 0.096 0.000 0.933 300 Q CB 1.046 29.830 28.738 0.077 0.000 1.071 300 Q HN 0.933 nan 8.270 nan 0.000 0.562 301 T N -1.750 112.866 114.554 0.104 0.000 2.923 301 T HA 0.671 5.018 4.350 -0.006 0.000 0.311 301 T C -0.902 173.823 174.700 0.042 0.000 1.183 301 T CA -0.756 61.409 62.100 0.108 0.000 1.020 301 T CB 1.535 70.446 68.868 0.071 0.000 1.165 301 T HN 0.024 nan 8.240 nan 0.000 0.482 302 I N 1.459 122.046 120.570 0.029 0.000 2.465 302 I HA 0.566 4.733 4.170 -0.006 0.000 0.291 302 I C -0.446 175.622 176.117 -0.082 0.000 1.014 302 I CA -0.684 60.583 61.300 -0.055 0.000 1.093 302 I CB 2.222 40.178 38.000 -0.074 0.000 1.267 302 I HN 0.675 nan 8.210 nan 0.000 0.431 303 Q N 4.556 124.281 119.800 -0.125 0.000 2.305 303 Q HA 0.456 4.793 4.340 -0.006 0.000 0.271 303 Q C -1.699 174.225 176.000 -0.127 0.000 1.046 303 Q CA -0.677 55.077 55.803 -0.081 0.000 0.798 303 Q CB 2.398 31.126 28.738 -0.016 0.000 1.286 303 Q HN 0.480 nan 8.270 nan 0.000 0.435 304 Y N 0.554 120.848 120.300 -0.010 0.000 2.295 304 Y HA 0.499 5.046 4.550 -0.005 0.000 0.331 304 Y C 0.179 176.075 175.900 -0.006 0.000 1.311 304 Y CA 0.320 58.415 58.100 -0.009 0.000 1.430 304 Y CB 1.695 40.149 38.460 -0.010 0.000 1.339 304 Y HN 0.541 nan 8.280 nan 0.000 0.552 305 S N -0.196 115.637 115.700 0.221 0.000 2.543 305 S HA 0.214 4.681 4.470 -0.006 0.000 0.274 305 S C -0.440 174.222 174.600 0.104 0.000 1.149 305 S CA -1.134 57.133 58.200 0.112 0.000 0.866 305 S CB 1.691 64.927 63.200 0.061 0.000 1.111 305 S HN 0.784 nan 8.310 nan 0.000 0.457 306 N N 0.638 119.374 118.700 0.060 0.000 1.785 306 N HA 0.471 5.207 4.740 -0.006 0.000 0.207 306 N C -0.596 174.935 175.510 0.035 0.000 1.228 306 N CA -0.288 52.789 53.050 0.044 0.000 0.988 306 N CB 0.574 39.074 38.487 0.022 0.000 1.281 306 N HN 0.450 nan 8.380 nan 0.000 0.374 307 S N -0.026 115.687 115.700 0.022 0.000 2.720 307 S HA 0.084 4.551 4.470 -0.006 0.000 0.278 307 S C 0.034 174.639 174.600 0.008 0.000 1.172 307 S CA -0.697 57.512 58.200 0.015 0.000 1.019 307 S CB 1.090 64.300 63.200 0.017 0.000 1.049 307 S HN 0.540 nan 8.310 nan 0.000 0.483 308 E N 3.303 123.505 120.200 0.003 0.000 2.463 308 E HA -0.087 4.260 4.350 -0.006 0.000 0.201 308 E C 0.230 176.828 176.600 -0.003 0.000 1.045 308 E CA 0.897 57.296 56.400 -0.002 0.000 0.872 308 E CB -0.308 29.387 29.700 -0.007 0.000 0.797 308 E HN 0.809 nan 8.360 nan 0.000 0.538 309 D N -0.619 119.780 120.400 -0.001 0.000 2.784 309 D HA 0.168 4.804 4.640 -0.006 0.000 0.256 309 D C 0.820 177.122 176.300 0.003 0.000 1.129 309 D CA -0.871 53.129 54.000 -0.001 0.000 1.102 309 D CB 0.638 41.436 40.800 -0.003 0.000 1.330 309 D HN -0.338 nan 8.370 nan 0.000 0.626 310 K N -0.294 120.108 120.400 0.003 0.000 2.152 310 K HA -0.083 4.233 4.320 -0.006 0.000 0.206 310 K C 0.378 176.983 176.600 0.010 0.000 1.048 310 K CA 0.732 57.022 56.287 0.006 0.000 0.933 310 K CB -0.569 31.935 32.500 0.005 0.000 0.721 310 K HN 0.441 nan 8.250 nan 0.000 0.447 311 D N 0.370 120.777 120.400 0.010 0.000 2.370 311 D HA -0.081 4.556 4.640 -0.006 0.000 0.235 311 D C 0.653 176.965 176.300 0.020 0.000 1.228 311 D CA 0.590 54.600 54.000 0.015 0.000 0.884 311 D CB 0.591 41.400 40.800 0.014 0.000 1.201 311 D HN -0.045 nan 8.370 nan 0.000 0.456 312 R N 0.654 121.170 120.500 0.027 0.000 2.535 312 R HA 0.128 4.465 4.340 -0.006 0.000 0.323 312 R C 0.221 176.547 176.300 0.044 0.000 0.979 312 R CA -0.366 55.754 56.100 0.034 0.000 1.120 312 R CB 0.546 30.868 30.300 0.038 0.000 1.306 312 R HN 0.282 nan 8.270 nan 0.000 0.540 313 K N 0.617 121.042 120.400 0.041 0.000 2.397 313 K HA 0.085 4.401 4.320 -0.006 0.000 0.265 313 K C 0.464 177.098 176.600 0.057 0.000 0.982 313 K CA 0.309 56.626 56.287 0.049 0.000 0.931 313 K CB 0.556 33.079 32.500 0.039 0.000 0.943 313 K HN 0.065 nan 8.250 nan 0.000 0.501 314 G N 1.775 110.618 108.800 0.072 0.000 2.415 314 G HA2 0.524 4.480 3.960 -0.006 0.000 0.327 314 G HA3 0.524 4.480 3.960 -0.006 0.000 0.327 314 G C -0.785 174.162 174.900 0.078 0.000 1.182 314 G CA -0.725 44.432 45.100 0.096 0.000 0.924 314 G HN 0.365 nan 8.290 nan 0.000 0.470 315 M N 1.729 121.376 119.600 0.079 0.000 2.294 315 M HA 0.422 4.899 4.480 -0.006 0.000 0.335 315 M C -1.206 175.100 176.300 0.009 0.000 1.079 315 M CA -0.752 54.570 55.300 0.036 0.000 0.982 315 M CB 2.346 34.960 32.600 0.024 0.000 1.651 315 M HN 0.270 nan 8.290 nan 0.000 0.437 316 L N 3.060 124.254 121.223 -0.048 0.000 2.341 316 L HA 0.435 4.771 4.340 -0.006 0.000 0.278 316 L C -0.794 176.020 176.870 -0.093 0.000 1.005 316 L CA 0.052 54.815 54.840 -0.127 0.000 0.818 316 L CB 1.890 43.851 42.059 -0.162 0.000 1.259 316 L HN 0.631 nan 8.230 nan 0.000 0.418 317 Q N 4.271 124.013 119.800 -0.097 0.000 2.341 317 Q HA 0.583 4.920 4.340 -0.006 0.000 0.268 317 Q C -1.683 174.278 176.000 -0.064 0.000 1.013 317 Q CA -0.490 55.276 55.803 -0.062 0.000 0.798 317 Q CB 1.345 30.060 28.738 -0.038 0.000 1.253 317 Q HN 0.586 nan 8.270 nan 0.000 0.457 318 L N 3.475 124.665 121.223 -0.054 0.000 2.280 318 L HA 0.479 4.815 4.340 -0.006 0.000 0.287 318 L C -0.401 176.453 176.870 -0.026 0.000 1.023 318 L CA -0.909 53.905 54.840 -0.043 0.000 0.819 318 L CB 1.207 43.237 42.059 -0.049 0.000 1.212 318 L HN 0.302 nan 8.230 nan 0.000 0.420 319 K N 3.854 124.247 120.400 -0.011 0.000 2.285 319 K HA 0.483 4.800 4.320 -0.006 0.000 0.286 319 K C -0.962 175.638 176.600 -0.001 0.000 1.072 319 K CA -0.076 56.210 56.287 -0.001 0.000 0.913 319 K CB 0.449 32.957 32.500 0.013 0.000 1.067 319 K HN 0.337 nan 8.250 nan 0.000 0.479 320 I N 3.752 124.317 120.570 -0.008 0.000 2.377 320 I HA 0.352 4.518 4.170 -0.006 0.000 0.293 320 I C -0.071 176.045 176.117 -0.002 0.000 0.987 320 I CA -0.533 60.760 61.300 -0.011 0.000 1.185 320 I CB 1.638 39.623 38.000 -0.026 0.000 1.341 320 I HN 0.731 nan 8.210 nan 0.000 0.455 321 A N 4.501 127.322 122.820 0.003 0.000 2.520 321 A HA 0.482 4.798 4.320 -0.006 0.000 0.245 321 A C 1.306 178.893 177.584 0.005 0.000 1.072 321 A CA 0.690 52.733 52.037 0.009 0.000 0.761 321 A CB -0.596 18.412 19.000 0.014 0.000 1.004 321 A HN 1.401 nan 8.150 nan 0.000 0.499 322 G N 0.864 109.668 108.800 0.007 0.000 2.241 322 G HA2 0.163 4.120 3.960 -0.006 0.000 0.244 322 G HA3 0.163 4.120 3.960 -0.006 0.000 0.244 322 G C 0.445 175.346 174.900 0.003 0.000 0.998 322 G CA 0.337 45.440 45.100 0.005 0.000 0.621 322 G HN 2.273 nan 8.290 nan 0.000 0.519 323 A N 1.034 123.854 122.820 0.000 0.000 2.273 323 A HA 0.813 5.130 4.320 -0.006 0.000 0.315 323 A C -0.305 177.279 177.584 -0.000 0.000 1.256 323 A CA -0.629 51.406 52.037 -0.002 0.000 0.851 323 A CB 1.441 20.436 19.000 -0.009 0.000 1.172 323 A HN 0.099 nan 8.150 nan 0.000 0.508 324 P HA -0.146 nan 4.420 nan 0.000 0.216 324 P C 0.368 177.669 177.300 0.002 0.000 1.153 324 P CA 0.985 64.087 63.100 0.003 0.000 0.848 324 P CB 0.295 31.997 31.700 0.004 0.000 0.787 325 E N 1.616 121.817 120.200 0.000 0.000 2.227 325 E HA 0.243 4.589 4.350 -0.006 0.000 0.282 325 E C -1.985 174.610 176.600 -0.007 0.000 1.015 325 E CA -2.665 53.734 56.400 -0.001 0.000 0.823 325 E CB 0.903 30.604 29.700 0.002 0.000 1.081 325 E HN 0.106 nan 8.360 nan 0.000 0.396 326 P HA 0.005 nan 4.420 nan 0.000 0.272 326 P C -0.744 176.543 177.300 -0.021 0.000 1.223 326 P CA -0.458 62.634 63.100 -0.015 0.000 0.784 326 P CB 0.676 32.368 31.700 -0.014 0.000 0.923 327 L N 2.914 124.120 121.223 -0.030 0.000 2.283 327 L HA 0.248 4.585 4.340 -0.006 0.000 0.287 327 L C -0.157 176.689 176.870 -0.040 0.000 1.073 327 L CA 0.497 55.315 54.840 -0.037 0.000 0.822 327 L CB -0.232 41.799 42.059 -0.047 0.000 1.186 327 L HN 0.308 nan 8.230 nan 0.000 0.436 328 T N 4.674 119.206 114.554 -0.035 0.000 2.799 328 T HA 0.591 4.938 4.350 -0.006 0.000 0.286 328 T C -0.337 174.340 174.700 -0.038 0.000 0.973 328 T CA -0.403 61.676 62.100 -0.035 0.000 1.035 328 T CB 1.244 70.097 68.868 -0.027 0.000 0.932 328 T HN 0.334 nan 8.240 nan 0.000 0.469 329 V N 3.325 123.214 119.914 -0.042 0.000 2.604 329 V HA 0.563 4.679 4.120 -0.006 0.000 0.305 329 V C 0.027 176.107 176.094 -0.024 0.000 1.043 329 V CA -0.797 61.480 62.300 -0.039 0.000 0.888 329 V CB 2.302 34.089 31.823 -0.060 0.000 0.995 329 V HN 0.962 nan 8.190 nan 0.000 0.429 330 T N 3.754 118.303 114.554 -0.008 0.000 2.812 330 T HA 0.768 5.115 4.350 -0.006 0.000 0.282 330 T C -0.097 174.618 174.700 0.025 0.000 0.990 330 T CA -0.259 61.847 62.100 0.010 0.000 0.960 330 T CB 1.671 70.545 68.868 0.011 0.000 0.948 330 T HN 0.961 nan 8.240 nan 0.000 0.438 331 A N 3.975 126.819 122.820 0.040 0.000 2.330 331 A HA 0.779 5.096 4.320 -0.006 0.000 0.329 331 A C -1.906 175.720 177.584 0.070 0.000 1.135 331 A CA -2.001 50.074 52.037 0.062 0.000 0.817 331 A CB 0.737 19.780 19.000 0.073 0.000 1.269 331 A HN 0.504 nan 8.150 nan 0.000 0.469 332 P HA -0.058 nan 4.420 nan 0.000 0.221 332 P C 0.306 177.651 177.300 0.075 0.000 1.145 332 P CA 1.899 65.043 63.100 0.073 0.000 0.795 332 P CB 0.161 31.909 31.700 0.079 0.000 0.775 333 S N -3.569 112.185 115.700 0.090 0.000 2.643 333 S HA 0.300 4.767 4.470 -0.006 0.000 0.270 333 S C 0.554 175.222 174.600 0.114 0.000 1.166 333 S CA -0.849 57.409 58.200 0.096 0.000 0.815 333 S CB 0.257 63.518 63.200 0.102 0.000 1.139 333 S HN -0.144 nan 8.310 nan 0.000 0.472 334 L N 0.594 121.887 121.223 0.117 0.000 2.093 334 L HA -0.025 4.311 4.340 -0.006 0.000 0.208 334 L C 2.707 179.682 176.870 0.176 0.000 1.085 334 L CA 1.603 56.522 54.840 0.131 0.000 0.755 334 L CB -1.293 40.823 42.059 0.095 0.000 0.904 334 L HN 0.823 nan 8.230 nan 0.000 0.435 335 T N 0.604 115.273 114.554 0.192 0.000 2.652 335 T HA -0.182 4.164 4.350 -0.006 0.000 0.267 335 T C 1.947 176.775 174.700 0.213 0.000 1.039 335 T CA 1.611 63.851 62.100 0.233 0.000 1.153 335 T CB -0.240 68.737 68.868 0.183 0.000 0.863 335 T HN 0.205 nan 8.240 nan 0.000 0.428 336 I N 1.185 121.865 120.570 0.184 0.000 2.252 336 I HA -0.165 4.002 4.170 -0.006 0.000 0.245 336 I C 2.938 179.154 176.117 0.166 0.000 1.102 336 I CA 1.012 62.438 61.300 0.209 0.000 1.385 336 I CB -0.534 37.587 38.000 0.202 0.000 1.064 336 I HN 0.197 nan 8.210 nan 0.000 0.414 337 A N 0.758 123.668 122.820 0.151 0.000 1.883 337 A HA -0.265 4.051 4.320 -0.006 0.000 0.217 337 A C 2.193 179.899 177.584 0.203 0.000 1.186 337 A CA 2.016 54.133 52.037 0.133 0.000 0.624 337 A CB -0.678 18.434 19.000 0.186 0.000 0.822 337 A HN 0.464 nan 8.150 nan 0.000 0.444 338 E N -0.156 120.233 120.200 0.315 0.000 2.077 338 E HA -0.169 4.177 4.350 -0.006 0.000 0.193 338 E C 1.764 178.541 176.600 0.295 0.000 0.989 338 E CA 1.111 57.739 56.400 0.382 0.000 0.800 338 E CB -0.201 29.687 29.700 0.314 0.000 0.746 338 E HN 0.553 nan 8.360 nan 0.000 0.452 339 N N 0.348 119.218 118.700 0.285 0.000 2.223 339 N HA -0.111 4.625 4.740 -0.006 0.000 0.185 339 N C 1.697 177.269 175.510 0.104 0.000 1.016 339 N CA 1.084 54.325 53.050 0.317 0.000 0.863 339 N CB -0.064 38.707 38.487 0.474 0.000 0.983 339 N HN 0.223 nan 8.380 nan 0.000 0.429 340 M N 0.213 119.765 119.600 -0.079 0.000 2.156 340 M HA 0.016 4.492 4.480 -0.006 0.000 0.264 340 M C 2.225 178.420 176.300 -0.175 0.000 1.067 340 M CA 1.098 56.169 55.300 -0.381 0.000 1.131 340 M CB -0.165 32.108 32.600 -0.544 0.000 1.368 340 M HN 0.108 nan 8.290 nan 0.000 0.416 341 A N 0.322 123.084 122.820 -0.097 0.000 1.908 341 A HA -0.253 4.063 4.320 -0.006 0.000 0.218 341 A C 1.709 179.300 177.584 0.011 0.000 1.181 341 A CA 2.402 54.370 52.037 -0.113 0.000 0.627 341 A CB -1.001 17.860 19.000 -0.231 0.000 0.818 341 A HN 0.536 nan 8.150 nan 0.000 0.445 342 D N -0.873 119.599 120.400 0.119 0.000 2.117 342 D HA -0.152 4.484 4.640 -0.006 0.000 0.197 342 D C 1.752 178.161 176.300 0.182 0.000 0.987 342 D CA 1.353 55.492 54.000 0.230 0.000 0.829 342 D CB -0.138 40.854 40.800 0.320 0.000 0.961 342 D HN 0.262 nan 8.370 nan 0.000 0.460 343 L N 0.265 121.547 121.223 0.098 0.000 2.027 343 L HA 0.023 4.359 4.340 -0.006 0.000 0.206 343 L C 2.091 179.061 176.870 0.167 0.000 1.074 343 L CA 1.498 56.431 54.840 0.155 0.000 0.745 343 L CB -0.518 41.587 42.059 0.077 0.000 0.898 343 L HN 0.196 nan 8.230 nan 0.000 0.433 344 I N -0.428 120.180 120.570 0.065 0.000 2.315 344 I HA -0.247 3.920 4.170 -0.006 0.000 0.248 344 I C 2.100 178.193 176.117 -0.041 0.000 1.117 344 I CA 1.467 62.785 61.300 0.029 0.000 1.404 344 I CB -0.424 37.577 38.000 0.001 0.000 1.071 344 I HN 0.335 nan 8.210 nan 0.000 0.419 345 D N 0.896 121.283 120.400 -0.023 0.000 2.117 345 D HA -0.116 4.521 4.640 -0.006 0.000 0.198 345 D C 2.234 178.438 176.300 -0.159 0.000 0.982 345 D CA 1.470 55.466 54.000 -0.007 0.000 0.828 345 D CB -0.203 40.670 40.800 0.121 0.000 0.967 345 D HN 0.246 nan 8.370 nan 0.000 0.464 346 G N -1.065 107.513 108.800 -0.371 0.000 2.418 346 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.217 346 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.217 346 G C 1.507 175.912 174.900 -0.825 0.000 1.158 346 G CA 0.744 45.182 45.100 -1.102 0.000 0.771 346 G HN 0.349 nan 8.290 nan 0.000 0.545 347 Y N -0.026 119.958 120.300 -0.525 0.000 2.293 347 Y HA -0.118 4.430 4.550 -0.004 0.000 0.291 347 Y C 3.120 178.734 175.900 -0.477 0.000 1.137 347 Y CA 0.776 58.501 58.100 -0.625 0.000 1.202 347 Y CB -0.164 37.486 38.460 -1.350 0.000 0.990 347 Y HN 0.236 nan 8.280 nan 0.000 0.537 348 C N -0.330 118.809 119.300 -0.268 0.000 2.446 348 C HA -0.146 4.311 4.460 -0.006 0.000 0.277 348 C C 2.689 177.499 174.990 -0.301 0.000 1.275 348 C CA 0.854 59.635 59.018 -0.395 0.000 1.727 348 C CB -0.900 26.462 27.740 -0.631 0.000 2.010 348 C HN 0.487 nan 8.230 nan 0.000 0.486 349 R N 0.271 120.700 120.500 -0.119 0.000 2.073 349 R HA -0.125 4.211 4.340 -0.006 0.000 0.234 349 R C 2.127 178.407 176.300 -0.033 0.000 1.134 349 R CA 1.284 57.405 56.100 0.036 0.000 0.952 349 R CB -0.776 29.503 30.300 -0.035 0.000 0.850 349 R HN 0.425 nan 8.270 nan 0.000 0.433 350 L N 0.899 122.043 121.223 -0.132 0.000 1.989 350 L HA -0.153 4.183 4.340 -0.006 0.000 0.211 350 L C 2.139 179.006 176.870 -0.005 0.000 1.071 350 L CA 1.682 56.475 54.840 -0.079 0.000 0.749 350 L CB -0.541 41.436 42.059 -0.137 0.000 0.890 350 L HN -0.092 nan 8.230 nan 0.000 0.431 351 V N 0.428 120.343 119.914 0.001 0.000 2.515 351 V HA -0.205 3.912 4.120 -0.006 0.000 0.250 351 V C 1.947 178.062 176.094 0.035 0.000 1.058 351 V CA 1.840 64.169 62.300 0.049 0.000 1.064 351 V CB -0.749 31.133 31.823 0.098 0.000 0.675 351 V HN 0.575 nan 8.190 nan 0.000 0.461 352 N N -0.314 118.398 118.700 0.021 0.000 2.299 352 N HA 0.096 4.832 4.740 -0.006 0.000 0.187 352 N C 1.517 177.084 175.510 0.096 0.000 1.099 352 N CA 0.929 54.022 53.050 0.072 0.000 0.867 352 N CB 0.938 39.502 38.487 0.128 0.000 0.974 352 N HN 0.517 nan 8.380 nan 0.000 0.477 353 G N 0.833 109.677 108.800 0.073 0.000 2.179 353 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.257 353 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.257 353 G C 0.160 175.105 174.900 0.075 0.000 1.010 353 G CA 0.488 45.626 45.100 0.064 0.000 0.736 353 G HN 0.591 nan 8.290 nan 0.000 0.513 354 A N -0.539 122.351 122.820 0.118 0.000 2.303 354 A HA 0.823 5.140 4.320 -0.006 0.000 0.317 354 A C 1.373 178.998 177.584 0.067 0.000 1.149 354 A CA 0.875 52.977 52.037 0.109 0.000 0.822 354 A CB 0.797 19.913 19.000 0.194 0.000 1.131 354 A HN 1.244 nan 8.150 nan 0.000 0.493 355 T N -0.720 113.848 114.554 0.023 0.000 3.037 355 T HA 0.126 4.472 4.350 -0.006 0.000 0.251 355 T C 0.723 175.416 174.700 -0.012 0.000 1.079 355 T CA 0.483 62.585 62.100 0.003 0.000 1.067 355 T CB -0.149 68.718 68.868 -0.003 0.000 0.948 355 T HN 0.686 nan 8.240 nan 0.000 0.496 356 Q N 1.492 121.271 119.800 -0.035 0.000 2.221 356 Q HA 0.495 4.832 4.340 -0.006 0.000 0.242 356 Q C -0.348 175.609 176.000 -0.072 0.000 0.940 356 Q CA -0.585 55.178 55.803 -0.066 0.000 0.896 356 Q CB 1.424 30.091 28.738 -0.117 0.000 1.226 356 Q HN 0.295 nan 8.270 nan 0.000 0.463 357 S N 1.550 117.239 115.700 -0.018 0.000 2.580 357 S HA 0.184 4.650 4.470 -0.006 0.000 0.274 357 S C -0.070 174.500 174.600 -0.050 0.000 1.329 357 S CA -0.325 57.925 58.200 0.084 0.000 1.036 357 S CB 0.227 63.559 63.200 0.221 0.000 0.919 357 S HN 0.589 nan 8.310 nan 0.000 0.515 358 F N 2.957 122.926 119.950 0.032 0.000 2.660 358 F HA 0.414 4.938 4.527 -0.005 0.000 0.302 358 F C 0.334 176.135 175.800 0.002 0.000 1.103 358 F CA -0.241 57.766 58.000 0.012 0.000 1.340 358 F CB 0.172 39.174 39.000 0.003 0.000 1.048 358 F HN 0.384 nan 8.300 nan 0.000 0.551 359 I N 2.876 123.521 120.570 0.123 0.000 2.342 359 I HA 0.230 4.397 4.170 -0.006 0.000 0.291 359 I C 0.239 176.383 176.117 0.046 0.000 1.010 359 I CA -0.696 60.639 61.300 0.059 0.000 1.308 359 I CB 0.777 38.787 38.000 0.018 0.000 1.400 359 I HN 0.009 nan 8.210 nan 0.000 0.488 360 I N 2.875 123.470 120.570 0.042 0.000 2.707 360 I HA 0.584 4.751 4.170 -0.006 0.000 0.309 360 I C 0.135 176.281 176.117 0.049 0.000 1.001 360 I CA -1.142 60.179 61.300 0.035 0.000 1.129 360 I CB 1.285 39.301 38.000 0.026 0.000 1.308 360 I HN 0.483 nan 8.210 nan 0.000 0.466 361 R N 3.057 123.579 120.500 0.037 0.000 2.640 361 R HA 0.235 4.571 4.340 -0.006 0.000 0.270 361 R C -2.363 173.963 176.300 0.044 0.000 1.024 361 R CA -0.651 55.473 56.100 0.039 0.000 1.085 361 R CB 0.083 30.397 30.300 0.023 0.000 0.963 361 R HN 0.466 nan 8.270 nan 0.000 0.426 362 P HA 0.065 nan 4.420 nan 0.000 0.267 362 P C -0.656 176.663 177.300 0.031 0.000 1.209 362 P CA 0.260 63.392 63.100 0.053 0.000 0.763 362 P CB 1.092 32.828 31.700 0.060 0.000 0.816 395 D N 1.709 122.147 120.400 0.064 0.000 2.323 395 D HA 0.043 4.680 4.640 -0.006 0.000 0.209 395 D C 1.198 177.551 176.300 0.088 0.000 0.973 395 D CA 1.714 55.753 54.000 0.065 0.000 0.874 395 D CB 0.263 41.087 40.800 0.041 0.000 0.930 395 D HN 0.599 nan 8.370 nan 0.000 0.521 396 D N -1.351 119.111 120.400 0.104 0.000 2.433 396 D HA -0.076 4.561 4.640 -0.006 0.000 0.211 396 D C 0.330 176.705 176.300 0.126 0.000 1.114 396 D CA -0.575 53.484 54.000 0.099 0.000 0.837 396 D CB -1.028 39.813 40.800 0.068 0.000 0.984 396 D HN 0.188 nan 8.370 nan 0.000 0.505 397 Y N 2.472 122.788 120.300 0.026 0.000 2.788 397 Y HA 0.260 4.806 4.550 -0.006 0.000 0.341 397 Y C -0.263 175.662 175.900 0.042 0.000 1.258 397 Y CA -0.231 57.881 58.100 0.021 0.000 1.503 397 Y CB 0.568 39.033 38.460 0.009 0.000 1.325 397 Y HN 0.142 nan 8.280 nan 0.000 0.614 398 A N 5.773 128.122 122.820 -0.786 0.000 2.455 398 A HA 0.624 4.941 4.320 -0.006 0.000 0.300 398 A C -1.367 175.701 177.584 -0.860 0.000 1.040 398 A CA -0.631 51.066 52.037 -0.567 0.000 0.697 398 A CB 1.159 20.011 19.000 -0.247 0.000 1.265 398 A HN 0.776 nan 8.150 nan 0.000 0.407 399 E N 2.200 122.102 120.200 -0.498 0.000 2.314 399 E HA 0.643 4.990 4.350 -0.006 0.000 0.272 399 E C -1.462 175.060 176.600 -0.131 0.000 0.884 399 E CA -0.790 55.426 56.400 -0.307 0.000 0.753 399 E CB 1.674 31.292 29.700 -0.137 0.000 1.213 399 E HN 0.493 nan 8.360 nan 0.000 0.432 400 I N 4.121 124.634 120.570 -0.094 0.000 2.337 400 I HA 0.138 4.304 4.170 -0.006 0.000 0.291 400 I C 0.951 177.047 176.117 -0.035 0.000 1.046 400 I CA -0.381 60.885 61.300 -0.057 0.000 1.324 400 I CB 0.550 38.510 38.000 -0.066 0.000 1.409 400 I HN 0.646 nan 8.210 nan 0.000 0.494 401 I N 1.213 121.770 120.570 -0.022 0.000 3.976 401 I HA 0.481 4.648 4.170 -0.006 0.000 0.337 401 I C -0.265 175.846 176.117 -0.010 0.000 1.359 401 I CA 0.092 61.384 61.300 -0.013 0.000 1.098 401 I CB 0.267 38.261 38.000 -0.009 0.000 1.027 401 I HN 0.498 nan 8.210 nan 0.000 0.394 402 D N -0.173 120.222 120.400 -0.008 0.000 2.912 402 D HA 0.300 4.936 4.640 -0.006 0.000 0.263 402 D C -1.309 175.001 176.300 0.016 0.000 1.152 402 D CA -0.345 53.654 54.000 -0.001 0.000 0.728 402 D CB 1.478 42.276 40.800 -0.005 0.000 1.337 402 D HN 0.076 nan 8.370 nan 0.000 0.435 403 E N 0.000 120.215 120.200 0.025 0.000 2.725 403 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 403 E CA 0.000 56.436 56.400 0.060 0.000 0.976 403 E CB 0.000 29.748 29.700 0.080 0.000 0.812 403 E HN 0.000 nan 8.360 nan 0.000 0.440