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 3mnc_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.121 176.094 0.045 0.000 1.182 16 V CA 0.000 62.325 62.300 0.042 0.000 1.235 16 V CB 0.000 31.834 31.823 0.018 0.000 1.184 17 V N 3.347 123.291 119.914 0.051 0.000 2.465 17 V HA 0.699 5.036 4.120 0.361 0.000 0.279 17 V C 1.327 177.453 176.094 0.053 0.000 1.045 17 V CA 0.960 63.290 62.300 0.049 0.000 0.938 17 V CB 1.095 32.946 31.823 0.047 0.000 0.986 17 V HN 1.641 nan 8.190 nan 0.000 0.467 18 G N 3.515 112.345 108.800 0.051 0.000 2.176 18 G HA2 -0.143 4.034 3.960 0.361 0.000 0.252 18 G HA3 -0.143 4.034 3.960 0.361 0.000 0.252 18 G C 0.461 175.404 174.900 0.072 0.000 1.024 18 G CA 0.067 45.202 45.100 0.058 0.000 0.755 18 G HN 1.309 nan 8.290 nan 0.000 0.507 19 G N -1.072 107.768 108.800 0.066 0.000 2.537 19 G HA2 0.868 5.045 3.960 0.361 0.000 0.297 19 G HA3 0.868 5.045 3.960 0.361 0.000 0.297 19 G C 0.262 175.206 174.900 0.073 0.000 1.310 19 G CA 0.591 45.739 45.100 0.079 0.000 1.027 19 G HN 1.375 nan 8.290 nan 0.000 0.505 20 T N -2.726 111.877 114.554 0.082 0.000 2.916 20 T HA 0.549 5.115 4.350 0.361 0.000 0.292 20 T C -0.490 174.242 174.700 0.054 0.000 1.055 20 T CA -0.739 61.402 62.100 0.069 0.000 1.009 20 T CB 2.240 71.158 68.868 0.084 0.000 1.118 20 T HN 0.551 nan 8.240 nan 0.000 0.497 21 E N 0.866 121.097 120.200 0.052 0.000 2.257 21 E HA 0.467 5.034 4.350 0.361 0.000 0.278 21 E C 0.271 176.925 176.600 0.089 0.000 1.049 21 E CA -0.747 55.688 56.400 0.059 0.000 0.876 21 E CB 0.470 30.217 29.700 0.079 0.000 1.035 21 E HN 0.865 nan 8.360 nan 0.000 0.419 22 A N 5.053 127.942 122.820 0.115 0.000 2.445 22 A HA 0.047 4.583 4.320 0.361 0.000 0.242 22 A C 0.155 177.822 177.584 0.137 0.000 1.075 22 A CA -0.399 51.730 52.037 0.153 0.000 0.777 22 A CB 0.444 19.599 19.000 0.257 0.000 1.013 22 A HN 0.708 nan 8.150 nan 0.000 0.493 23 Q N 0.589 120.378 119.800 -0.019 0.000 2.392 23 Q HA 0.031 4.588 4.340 0.361 0.000 0.262 23 Q C 1.330 177.256 176.000 -0.124 0.000 1.003 23 Q CA 0.237 55.981 55.803 -0.099 0.000 0.888 23 Q CB 0.530 29.169 28.738 -0.165 0.000 1.260 23 Q HN 0.863 nan 8.270 nan 0.000 0.435 24 R N 1.053 121.413 120.500 -0.232 0.000 2.280 24 R HA -0.096 4.461 4.340 0.361 0.000 0.207 24 R C 0.345 176.665 176.300 0.033 0.000 1.043 24 R CA 1.493 57.462 56.100 -0.218 0.000 1.006 24 R CB -0.057 29.985 30.300 -0.430 0.000 0.885 24 R HN 0.477 nan 8.270 nan 0.000 0.467 25 N N -0.546 118.105 118.700 -0.081 0.000 2.235 25 N HA 0.104 5.061 4.740 0.361 0.000 0.231 25 N C 0.264 175.600 175.510 -0.290 0.000 1.177 25 N CA -0.289 52.664 53.050 -0.161 0.000 0.874 25 N CB 0.751 39.071 38.487 -0.278 0.000 1.097 25 N HN -0.021 nan 8.380 nan 0.000 0.518 26 S N -0.477 114.969 115.700 -0.423 0.000 2.387 26 S HA 0.054 4.741 4.470 0.361 0.000 0.226 26 S C -0.285 173.697 174.600 -1.029 0.000 1.026 26 S CA 0.627 58.286 58.200 -0.901 0.000 0.972 26 S CB -0.177 62.214 63.200 -1.347 0.000 0.814 26 S HN 0.617 nan 8.310 nan 0.000 0.477 27 W N 1.734 122.922 121.300 -0.187 0.000 1.890 27 W HA 0.370 5.251 4.660 0.367 0.000 0.293 27 W C -2.305 174.193 176.519 -0.036 0.000 0.895 27 W CA -1.509 55.717 57.345 -0.199 0.000 1.968 27 W CB 0.602 29.904 29.460 -0.263 0.000 2.198 27 W HN 0.072 nan 8.180 nan 0.000 0.401 28 P HA -0.110 nan 4.420 nan 0.000 0.237 28 P C 1.387 178.782 177.300 0.157 0.000 1.178 28 P CA 1.182 64.356 63.100 0.123 0.000 0.766 28 P CB 0.334 32.053 31.700 0.031 0.000 0.876 29 S N -1.866 113.953 115.700 0.198 0.000 2.558 29 S HA 0.001 4.688 4.470 0.361 0.000 0.217 29 S C 1.088 175.813 174.600 0.208 0.000 0.975 29 S CA -0.275 58.040 58.200 0.192 0.000 0.912 29 S CB -0.693 62.625 63.200 0.197 0.000 0.776 29 S HN 0.047 nan 8.310 nan 0.000 0.526 30 Q N 1.894 121.844 119.800 0.249 0.000 2.311 30 Q HA 0.453 5.010 4.340 0.361 0.000 0.272 30 Q C -0.384 175.781 176.000 0.274 0.000 1.012 30 Q CA -0.178 55.768 55.803 0.237 0.000 0.891 30 Q CB 0.345 29.198 28.738 0.191 0.000 1.201 30 Q HN 0.619 nan 8.270 nan 0.000 0.391 31 I N -0.166 120.571 120.570 0.279 0.000 2.957 31 I HA 0.666 5.052 4.170 0.361 0.000 0.310 31 I C -0.760 175.581 176.117 0.375 0.000 1.063 31 I CA -0.768 60.690 61.300 0.264 0.000 1.033 31 I CB 2.380 40.463 38.000 0.139 0.000 1.230 31 I HN 0.453 nan 8.210 nan 0.000 0.447 32 S N 3.824 119.646 115.700 0.204 0.000 2.433 32 S HA 0.670 5.357 4.470 0.361 0.000 0.310 32 S C -0.861 173.756 174.600 0.029 0.000 1.097 32 S CA -0.556 57.714 58.200 0.117 0.000 1.103 32 S CB 0.488 63.538 63.200 -0.250 0.000 0.992 32 S HN 0.726 nan 8.310 nan 0.000 0.469 33 L N 5.808 127.027 121.223 -0.006 0.000 2.264 33 L HA 0.547 5.104 4.340 0.361 0.000 0.289 33 L C -0.442 176.390 176.870 -0.064 0.000 1.044 33 L CA 0.454 55.274 54.840 -0.033 0.000 0.807 33 L CB 1.059 43.102 42.059 -0.026 0.000 1.192 33 L HN 0.754 nan 8.230 nan 0.000 0.425 34 Q N 3.938 123.756 119.800 0.030 0.000 2.413 34 Q HA 0.424 4.981 4.340 0.361 0.000 0.276 34 Q C -1.307 174.893 176.000 0.334 0.000 1.099 34 Q CA -0.670 55.200 55.803 0.111 0.000 0.814 34 Q CB 2.419 31.210 28.738 0.088 0.000 1.379 34 Q HN 0.707 nan 8.270 nan 0.000 0.436 35 Y N -1.754 118.706 120.300 0.267 0.000 3.304 35 Y HA 0.396 5.152 4.550 0.343 0.000 0.302 35 Y C 1.497 177.453 175.900 0.095 0.000 1.660 35 Y CA -0.475 57.764 58.100 0.231 0.000 0.779 35 Y CB -0.476 38.029 38.460 0.076 0.000 1.242 35 Y HN 0.529 nan 8.280 nan 0.000 0.741 36 S N 0.607 116.216 115.700 -0.151 0.000 2.693 36 S HA -0.010 4.677 4.470 0.361 0.000 0.261 36 S C 0.222 174.718 174.600 -0.173 0.000 0.981 36 S CA 0.732 58.843 58.200 -0.149 0.000 0.984 36 S CB -1.659 61.489 63.200 -0.086 0.000 0.763 36 S HN 0.792 nan 8.310 nan 0.000 0.546 37 S N -1.379 114.172 115.700 -0.247 0.000 2.911 37 S HA 0.802 5.489 4.470 0.361 0.000 0.319 37 S C -1.400 172.951 174.600 -0.415 0.000 1.154 37 S CA -1.115 56.967 58.200 -0.197 0.000 0.857 37 S CB 0.571 63.722 63.200 -0.080 0.000 1.279 37 S HN 0.418 nan 8.310 nan 0.000 0.593 38 W N -0.184 121.026 121.300 -0.150 0.000 2.844 38 W HA 0.780 5.656 4.660 0.359 0.000 0.340 38 W C -0.439 175.922 176.519 -0.263 0.000 1.093 38 W CA -0.536 56.688 57.345 -0.201 0.000 1.212 38 W CB 2.313 31.691 29.460 -0.137 0.000 1.422 38 W HN 0.978 nan 8.180 nan 0.000 0.515 39 A N 1.546 124.233 122.820 -0.221 0.000 2.356 39 A HA 0.476 5.013 4.320 0.361 0.000 0.310 39 A C -1.404 176.072 177.584 -0.181 0.000 1.075 39 A CA -0.828 51.033 52.037 -0.292 0.000 0.746 39 A CB 0.534 19.189 19.000 -0.575 0.000 1.221 39 A HN 0.765 nan 8.150 nan 0.000 0.443 40 H N 1.227 120.232 119.070 -0.108 0.000 2.964 40 H HA 0.291 4.984 4.556 0.229 0.000 0.328 40 H C 0.991 176.369 175.328 0.083 0.000 1.030 40 H CA 1.909 57.930 56.048 -0.044 0.000 1.445 40 H CB 1.039 30.732 29.762 -0.114 0.000 1.449 40 H HN 0.588 nan 8.280 nan 0.000 0.581 41 T N 2.939 117.256 114.554 -0.396 0.000 2.964 41 T HA 0.181 4.748 4.350 0.361 0.000 0.250 41 T C -0.304 174.227 174.700 -0.281 0.000 0.982 41 T CA 0.715 62.741 62.100 -0.122 0.000 0.959 41 T CB -0.274 68.708 68.868 0.190 0.000 1.141 41 T HN 0.823 nan 8.240 nan 0.000 0.494 42 C N -0.905 118.061 119.300 -0.558 0.000 3.216 42 C HA 0.850 5.527 4.460 0.361 0.000 0.346 42 C C 0.604 175.581 174.990 -0.022 0.000 1.384 42 C CA -0.661 58.259 59.018 -0.164 0.000 1.208 42 C CB 0.861 28.553 27.740 -0.079 0.000 1.483 42 C HN 0.405 nan 8.230 nan 0.000 0.453 43 G N -0.507 108.388 108.800 0.160 0.000 2.557 43 G HA2 0.880 5.057 3.960 0.361 0.000 0.302 43 G HA3 0.880 5.057 3.960 0.361 0.000 0.302 43 G C -0.000 174.970 174.900 0.117 0.000 1.311 43 G CA -0.137 45.105 45.100 0.237 0.000 1.030 43 G HN 2.271 nan 8.290 nan 0.000 0.509 44 G N -2.402 106.480 108.800 0.135 0.000 2.506 44 G HA2 0.528 4.705 3.960 0.361 0.000 0.292 44 G HA3 0.528 4.705 3.960 0.361 0.000 0.292 44 G C -1.401 173.561 174.900 0.103 0.000 1.425 44 G CA -0.383 44.770 45.100 0.088 0.000 0.788 44 G HN 0.697 nan 8.290 nan 0.000 0.490 45 T N 0.663 115.269 114.554 0.086 0.000 2.841 45 T HA 0.462 5.029 4.350 0.361 0.000 0.285 45 T C -0.551 174.213 174.700 0.106 0.000 0.991 45 T CA -0.369 61.789 62.100 0.097 0.000 0.966 45 T CB 1.673 70.581 68.868 0.067 0.000 0.962 45 T HN 0.567 nan 8.240 nan 0.000 0.438 46 L N 5.440 126.732 121.223 0.116 0.000 2.418 46 L HA 0.385 4.942 4.340 0.361 0.000 0.274 46 L C 0.843 177.780 176.870 0.111 0.000 1.135 46 L CA 0.339 55.246 54.840 0.112 0.000 0.870 46 L CB -0.111 42.010 42.059 0.103 0.000 1.154 46 L HN 0.786 nan 8.230 nan 0.000 0.462 47 I N 0.782 121.425 120.570 0.121 0.000 4.323 47 I HA 0.413 4.800 4.170 0.361 0.000 0.328 47 I C 0.436 176.613 176.117 0.100 0.000 1.310 47 I CA -0.212 61.145 61.300 0.096 0.000 1.186 47 I CB 0.047 38.088 38.000 0.068 0.000 1.130 47 I HN 0.385 nan 8.210 nan 0.000 0.411 48 R N 1.059 121.653 120.500 0.158 0.000 2.855 48 R HA 0.401 4.958 4.340 0.361 0.000 0.266 48 R C 0.145 176.530 176.300 0.142 0.000 1.034 48 R CA -0.624 55.574 56.100 0.163 0.000 0.944 48 R CB 0.866 31.329 30.300 0.272 0.000 1.219 48 R HN 0.061 nan 8.270 nan 0.000 0.474 49 Q N 0.841 120.704 119.800 0.104 0.000 2.291 49 Q HA -0.132 4.424 4.340 0.361 0.000 0.206 49 Q C 0.615 176.636 176.000 0.035 0.000 0.976 49 Q CA 1.603 57.443 55.803 0.062 0.000 0.875 49 Q CB 0.091 28.855 28.738 0.042 0.000 0.927 49 Q HN 0.431 nan 8.270 nan 0.000 0.450 50 N N -1.690 117.035 118.700 0.041 0.000 2.291 50 N HA 0.040 4.997 4.740 0.361 0.000 0.244 50 N C -1.403 173.958 175.510 -0.249 0.000 1.216 50 N CA -0.157 52.826 53.050 -0.112 0.000 0.879 50 N CB 0.048 38.423 38.487 -0.186 0.000 1.167 50 N HN 0.060 nan 8.380 nan 0.000 0.515 51 W N 0.116 121.411 121.300 -0.008 0.000 2.998 51 W HA 0.612 5.483 4.660 0.351 0.000 0.335 51 W C -0.928 175.591 176.519 0.001 0.000 1.110 51 W CA -0.755 56.583 57.345 -0.012 0.000 1.230 51 W CB 1.946 31.390 29.460 -0.026 0.000 1.405 51 W HN -0.317 nan 8.180 nan 0.000 0.493 52 V N 4.337 124.408 119.914 0.263 0.000 2.628 52 V HA 0.466 4.803 4.120 0.361 0.000 0.306 52 V C -0.227 175.974 176.094 0.177 0.000 1.045 52 V CA -1.164 61.239 62.300 0.171 0.000 0.905 52 V CB 1.864 33.748 31.823 0.101 0.000 0.997 52 V HN 0.607 nan 8.190 nan 0.000 0.436 53 M N 3.955 123.632 119.600 0.127 0.000 2.180 53 M HA 0.612 5.309 4.480 0.361 0.000 0.350 53 M C -0.377 175.958 176.300 0.058 0.000 1.125 53 M CA 0.406 55.767 55.300 0.101 0.000 1.031 53 M CB 1.411 34.062 32.600 0.084 0.000 1.623 53 M HN 0.841 nan 8.290 nan 0.000 0.451 54 T N 2.679 117.248 114.554 0.026 0.000 2.654 54 T HA 0.800 5.367 4.350 0.361 0.000 0.289 54 T C -1.465 173.164 174.700 -0.118 0.000 1.062 54 T CA -0.475 61.603 62.100 -0.038 0.000 1.041 54 T CB 1.438 70.282 68.868 -0.040 0.000 1.417 54 T HN 0.807 nan 8.240 nan 0.000 0.510 55 A N 0.622 123.312 122.820 -0.216 0.000 2.327 55 A HA 0.701 5.238 4.320 0.361 0.000 0.283 55 A C 1.552 178.859 177.584 -0.462 0.000 1.127 55 A CA 0.279 52.102 52.037 -0.356 0.000 0.810 55 A CB 0.151 18.879 19.000 -0.454 0.000 1.066 55 A HN 1.190 nan 8.150 nan 0.000 0.492 56 A N 1.334 123.783 122.820 -0.619 0.000 1.917 56 A HA -0.216 4.321 4.320 0.361 0.000 0.219 56 A C 1.848 179.012 177.584 -0.699 0.000 1.182 56 A CA 1.998 53.553 52.037 -0.803 0.000 0.633 56 A CB -1.134 16.987 19.000 -1.465 0.000 0.819 56 A HN 1.125 nan 8.150 nan 0.000 0.448 57 H N -1.725 116.923 119.070 -0.704 0.000 2.521 57 H HA -0.087 4.695 4.556 0.377 0.000 0.286 57 H C 1.864 177.151 175.328 -0.068 0.000 1.034 57 H CA 1.389 57.327 56.048 -0.183 0.000 1.278 57 H CB -0.774 29.005 29.762 0.028 0.000 1.386 57 H HN 0.434 nan 8.280 nan 0.000 0.567 58 C N 1.528 120.534 119.300 -0.490 0.000 2.432 58 C HA -0.020 4.657 4.460 0.361 0.000 0.282 58 C C 2.440 177.362 174.990 -0.112 0.000 1.388 58 C CA 0.857 59.708 59.018 -0.278 0.000 1.777 58 C CB -0.659 26.900 27.740 -0.302 0.000 1.882 58 C HN 0.685 nan 8.230 nan 0.000 0.520 59 V N -2.987 116.868 119.914 -0.099 0.000 3.121 59 V HA 0.270 4.607 4.120 0.361 0.000 0.344 59 V C 0.908 177.017 176.094 0.025 0.000 1.390 59 V CA 0.451 62.733 62.300 -0.030 0.000 1.177 59 V CB -0.571 31.238 31.823 -0.024 0.000 1.163 59 V HN 0.185 nan 8.190 nan 0.000 0.484 60 D N 1.711 122.151 120.400 0.067 0.000 2.144 60 D HA -0.034 4.823 4.640 0.361 0.000 0.200 60 D C 1.262 177.606 176.300 0.073 0.000 0.978 60 D CA 1.014 55.095 54.000 0.135 0.000 0.833 60 D CB 0.098 41.026 40.800 0.214 0.000 0.961 60 D HN 0.525 nan 8.370 nan 0.000 0.470 61 R N 1.225 121.741 120.500 0.027 0.000 2.539 61 R HA 0.106 4.663 4.340 0.361 0.000 0.275 61 R C 0.481 176.775 176.300 -0.009 0.000 1.077 61 R CA -0.161 55.932 56.100 -0.011 0.000 1.097 61 R CB 0.633 30.887 30.300 -0.077 0.000 1.018 61 R HN -0.039 nan 8.270 nan 0.000 0.483 62 E N 3.141 123.336 120.200 -0.009 0.000 2.545 62 E HA 0.050 4.617 4.350 0.361 0.000 0.271 62 E C -0.098 176.500 176.600 -0.003 0.000 1.508 62 E CA 0.151 56.553 56.400 0.003 0.000 1.774 62 E CB -0.315 29.388 29.700 0.006 0.000 1.460 62 E HN 0.336 nan 8.360 nan 0.000 0.449 63 L N -0.221 120.999 121.223 -0.005 0.000 2.400 63 L HA 0.350 4.907 4.340 0.361 0.000 0.264 63 L C 0.958 177.867 176.870 0.064 0.000 1.061 63 L CA -0.686 54.160 54.840 0.011 0.000 0.799 63 L CB 0.946 42.989 42.059 -0.027 0.000 1.240 63 L HN -0.111 nan 8.230 nan 0.000 0.461 64 T N 0.481 115.090 114.554 0.092 0.000 2.847 64 T HA 0.655 5.222 4.350 0.361 0.000 0.279 64 T C -0.373 174.491 174.700 0.274 0.000 0.984 64 T CA -0.549 61.634 62.100 0.138 0.000 0.988 64 T CB 1.172 70.090 68.868 0.083 0.000 1.040 64 T HN 0.730 nan 8.240 nan 0.000 0.528 65 R N -1.438 119.130 120.500 0.113 0.000 2.753 65 R HA 0.585 5.142 4.340 0.361 0.000 0.272 65 R C -2.424 173.816 176.300 -0.101 0.000 1.034 65 R CA -0.902 55.120 56.100 -0.129 0.000 0.869 65 R CB 0.478 30.442 30.300 -0.561 0.000 1.264 65 R HN 0.380 nan 8.270 nan 0.000 0.481 66 V N 1.769 121.621 119.914 -0.104 0.000 2.483 66 V HA 0.529 4.865 4.120 0.361 0.000 0.295 66 V C -0.507 175.515 176.094 -0.120 0.000 1.035 66 V CA -0.700 61.554 62.300 -0.077 0.000 0.896 66 V CB 1.901 33.699 31.823 -0.041 0.000 0.986 66 V HN 0.535 nan 8.190 nan 0.000 0.447 67 V N 5.499 125.338 119.914 -0.125 0.000 2.409 67 V HA 0.534 4.871 4.120 0.361 0.000 0.291 67 V C -0.076 175.939 176.094 -0.131 0.000 1.020 67 V CA -0.627 61.538 62.300 -0.225 0.000 0.848 67 V CB 1.629 33.284 31.823 -0.280 0.000 0.990 67 V HN 0.731 nan 8.190 nan 0.000 0.430 68 V N 1.660 121.487 119.914 -0.144 0.000 2.834 68 V HA 0.989 5.326 4.120 0.361 0.000 0.313 68 V C 1.007 177.069 176.094 -0.054 0.000 1.060 68 V CA 0.126 62.404 62.300 -0.036 0.000 0.989 68 V CB 1.126 32.943 31.823 -0.010 0.000 1.041 68 V HN 1.585 nan 8.190 nan 0.000 0.459 69 G N 1.155 109.990 108.800 0.058 0.000 2.198 69 G HA2 -0.244 3.933 3.960 0.361 0.000 0.260 69 G HA3 -0.244 3.933 3.960 0.361 0.000 0.260 69 G C -0.042 174.880 174.900 0.037 0.000 1.025 69 G CA 0.666 45.806 45.100 0.067 0.000 0.769 69 G HN 1.377 nan 8.290 nan 0.000 0.507 70 E N -1.014 119.257 120.200 0.117 0.000 2.266 70 E HA 0.668 5.235 4.350 0.361 0.000 0.277 70 E C 0.749 177.609 176.600 0.433 0.000 1.018 70 E CA -0.675 55.813 56.400 0.147 0.000 0.840 70 E CB 0.908 30.596 29.700 -0.020 0.000 1.082 70 E HN 0.401 nan 8.360 nan 0.000 0.395 71 H N 2.435 121.670 119.070 0.274 0.000 2.089 71 H HA 0.342 5.117 4.556 0.365 0.000 0.206 71 H C -0.553 175.026 175.328 0.419 0.000 0.872 71 H CA 0.022 56.276 56.048 0.344 0.000 0.979 71 H CB 0.513 30.366 29.762 0.152 0.000 1.266 71 H HN 0.381 nan 8.280 nan 0.000 0.389 72 N N 1.295 120.094 118.700 0.165 0.000 2.446 72 N HA 0.118 5.074 4.740 0.361 0.000 0.265 72 N C 0.396 175.901 175.510 -0.008 0.000 0.975 72 N CA -0.107 52.992 53.050 0.081 0.000 0.928 72 N CB 1.221 39.769 38.487 0.101 0.000 1.160 72 N HN 0.391 nan 8.380 nan 0.000 0.495 73 L N 2.362 123.515 121.223 -0.117 0.000 2.362 73 L HA -0.070 4.487 4.340 0.361 0.000 0.219 73 L C 1.455 178.271 176.870 -0.089 0.000 1.134 73 L CA 0.720 55.423 54.840 -0.229 0.000 0.807 73 L CB -0.101 41.742 42.059 -0.360 0.000 0.927 73 L HN 0.576 nan 8.230 nan 0.000 0.447 74 N N -2.225 116.455 118.700 -0.034 0.000 2.250 74 N HA 0.042 4.998 4.740 0.361 0.000 0.190 74 N C 0.336 175.850 175.510 0.007 0.000 1.116 74 N CA 0.006 53.050 53.050 -0.010 0.000 0.881 74 N CB 0.628 39.116 38.487 0.000 0.000 1.006 74 N HN 0.235 nan 8.380 nan 0.000 0.491 75 Q N 1.018 120.829 119.800 0.017 0.000 2.413 75 Q HA 0.246 4.803 4.340 0.361 0.000 0.276 75 Q C -1.142 174.877 176.000 0.032 0.000 1.099 75 Q CA -0.697 55.122 55.803 0.027 0.000 0.814 75 Q CB 2.042 30.803 28.738 0.039 0.000 1.379 75 Q HN 0.029 nan 8.270 nan 0.000 0.436 76 N N 0.946 119.663 118.700 0.029 0.000 2.431 76 N HA 0.013 4.970 4.740 0.361 0.000 0.265 76 N C 0.007 175.526 175.510 0.015 0.000 1.184 76 N CA 0.507 53.574 53.050 0.029 0.000 0.943 76 N CB 0.318 38.819 38.487 0.023 0.000 1.080 76 N HN 0.470 nan 8.380 nan 0.000 0.477 77 N N 2.240 120.942 118.700 0.004 0.000 2.424 77 N HA 0.140 5.097 4.740 0.361 0.000 0.178 77 N C 0.888 176.345 175.510 -0.089 0.000 1.060 77 N CA 0.566 53.598 53.050 -0.030 0.000 0.901 77 N CB 0.285 38.758 38.487 -0.023 0.000 0.979 77 N HN 0.737 nan 8.380 nan 0.000 0.451 78 G N 0.103 108.862 108.800 -0.068 0.000 2.162 78 G HA2 -0.304 3.873 3.960 0.361 0.000 0.260 78 G HA3 -0.304 3.873 3.960 0.361 0.000 0.260 78 G C 0.833 175.654 174.900 -0.131 0.000 0.976 78 G CA 1.112 46.165 45.100 -0.078 0.000 0.655 78 G HN 0.484 nan 8.290 nan 0.000 0.533 79 T N -2.859 111.586 114.554 -0.182 0.000 3.041 79 T HA 0.448 5.015 4.350 0.361 0.000 0.276 79 T C 0.383 174.984 174.700 -0.165 0.000 0.948 79 T CA 0.583 62.538 62.100 -0.243 0.000 0.885 79 T CB 0.842 69.368 68.868 -0.570 0.000 1.175 79 T HN 0.307 nan 8.240 nan 0.000 0.529 80 E N 2.094 122.188 120.200 -0.177 0.000 2.383 80 E HA 0.471 5.038 4.350 0.361 0.000 0.264 80 E C -0.340 176.048 176.600 -0.354 0.000 1.050 80 E CA 0.068 56.272 56.400 -0.326 0.000 0.896 80 E CB 0.557 29.953 29.700 -0.507 0.000 0.982 80 E HN 0.483 nan 8.360 nan 0.000 0.424 81 Q N 1.562 121.111 119.800 -0.417 0.000 2.353 81 Q HA 0.420 4.977 4.340 0.361 0.000 0.268 81 Q C -1.283 174.430 176.000 -0.479 0.000 1.045 81 Q CA -0.709 54.907 55.803 -0.312 0.000 0.811 81 Q CB 1.600 30.261 28.738 -0.129 0.000 1.305 81 Q HN 0.497 nan 8.270 nan 0.000 0.447 82 Y N 0.546 120.778 120.300 -0.112 0.000 2.352 82 Y HA 0.623 5.390 4.550 0.360 0.000 0.339 82 Y C -0.345 175.460 175.900 -0.158 0.000 0.992 82 Y CA -0.944 57.050 58.100 -0.177 0.000 1.100 82 Y CB 1.829 40.148 38.460 -0.235 0.000 1.192 82 Y HN 0.353 nan 8.280 nan 0.000 0.458 83 V N 2.797 122.682 119.914 -0.047 0.000 2.777 83 V HA 0.788 5.125 4.120 0.361 0.000 0.306 83 V C -0.113 175.932 176.094 -0.081 0.000 1.112 83 V CA -0.562 61.703 62.300 -0.058 0.000 0.917 83 V CB 1.736 33.524 31.823 -0.058 0.000 1.018 83 V HN 0.904 nan 8.190 nan 0.000 0.426 84 G N 4.295 113.059 108.800 -0.060 0.000 2.527 84 G HA2 0.458 4.634 3.960 0.361 0.000 0.248 84 G HA3 0.458 4.634 3.960 0.361 0.000 0.248 84 G C -0.430 174.444 174.900 -0.043 0.000 1.231 84 G CA -0.293 44.785 45.100 -0.037 0.000 0.838 84 G HN 0.945 nan 8.290 nan 0.000 0.570 85 V N 1.732 121.635 119.914 -0.018 0.000 2.408 85 V HA 0.120 4.457 4.120 0.361 0.000 0.267 85 V C 1.193 177.265 176.094 -0.038 0.000 1.047 85 V CA 0.011 62.290 62.300 -0.035 0.000 0.937 85 V CB 1.152 32.973 31.823 -0.002 0.000 0.999 85 V HN 1.006 nan 8.190 nan 0.000 0.472 86 Q N 4.143 123.890 119.800 -0.087 0.000 2.297 86 Q HA 0.158 4.715 4.340 0.361 0.000 0.203 86 Q C 0.753 176.708 176.000 -0.075 0.000 0.931 86 Q CA 0.830 56.583 55.803 -0.083 0.000 0.885 86 Q CB 0.507 29.170 28.738 -0.125 0.000 0.991 86 Q HN 0.679 nan 8.270 nan 0.000 0.498 87 K N 0.260 120.599 120.400 -0.102 0.000 2.543 87 K HA 0.418 4.954 4.320 0.361 0.000 0.255 87 K C -1.766 174.823 176.600 -0.018 0.000 0.934 87 K CA -0.478 55.775 56.287 -0.056 0.000 0.810 87 K CB 1.542 33.998 32.500 -0.073 0.000 1.315 87 K HN 0.040 nan 8.250 nan 0.000 0.433 88 I N 3.867 124.462 120.570 0.041 0.000 2.389 88 I HA 0.309 4.696 4.170 0.361 0.000 0.288 88 I C -0.804 175.387 176.117 0.124 0.000 0.999 88 I CA -1.156 60.193 61.300 0.082 0.000 1.129 88 I CB 2.010 40.048 38.000 0.063 0.000 1.288 88 I HN 0.208 nan 8.210 nan 0.000 0.444 89 V N 7.337 127.361 119.914 0.183 0.000 2.304 89 V HA 0.294 4.631 4.120 0.361 0.000 0.278 89 V C 0.161 176.422 176.094 0.277 0.000 1.018 89 V CA -0.651 61.771 62.300 0.205 0.000 0.814 89 V CB 1.490 33.421 31.823 0.180 0.000 1.021 89 V HN 0.400 nan 8.190 nan 0.000 0.440 90 V N 3.716 123.763 119.914 0.223 0.000 2.686 90 V HA 0.249 4.586 4.120 0.361 0.000 0.295 90 V C 0.697 176.930 176.094 0.230 0.000 1.057 90 V CA -0.648 61.766 62.300 0.190 0.000 1.012 90 V CB 1.196 33.098 31.823 0.133 0.000 1.006 90 V HN 0.808 nan 8.190 nan 0.000 0.477 91 H N 6.816 125.848 119.070 -0.063 0.000 3.034 91 H HA 0.031 4.803 4.556 0.359 0.000 0.324 91 H C -1.677 173.604 175.328 -0.079 0.000 1.015 91 H CA -1.111 54.736 56.048 -0.336 0.000 1.429 91 H CB 1.655 31.001 29.762 -0.693 0.000 1.429 91 H HN 0.363 nan 8.280 nan 0.000 0.585 92 P HA -0.111 nan 4.420 nan 0.000 0.226 92 P C 0.264 177.702 177.300 0.229 0.000 1.153 92 P CA 1.090 64.169 63.100 -0.035 0.000 0.777 92 P CB 0.058 31.681 31.700 -0.128 0.000 0.794 93 Y N -2.816 117.583 120.300 0.165 0.000 2.457 93 Y HA 0.158 4.926 4.550 0.363 0.000 0.263 93 Y C 1.205 177.068 175.900 -0.062 0.000 1.164 93 Y CA -1.909 56.072 58.100 -0.198 0.000 1.274 93 Y CB -1.287 36.627 38.460 -0.910 0.000 1.097 93 Y HN 0.067 nan 8.280 nan 0.000 0.523 94 W N 3.248 124.635 121.300 0.146 0.000 2.223 94 W HA 0.129 5.018 4.660 0.380 0.000 0.334 94 W C -0.593 175.998 176.519 0.120 0.000 1.334 94 W CA 0.308 57.749 57.345 0.161 0.000 1.246 94 W CB 0.663 30.191 29.460 0.113 0.000 1.184 94 W HN 0.058 nan 8.180 nan 0.000 0.563 95 N N 3.923 122.105 118.700 -0.863 0.000 2.504 95 N HA 0.044 5.001 4.740 0.361 0.000 0.280 95 N C 0.551 175.245 175.510 -1.359 0.000 1.052 95 N CA -0.174 52.370 53.050 -0.842 0.000 0.887 95 N CB 1.623 39.881 38.487 -0.381 0.000 1.323 95 N HN 0.474 nan 8.380 nan 0.000 0.509 96 T N 1.348 115.260 114.554 -1.070 0.000 2.822 96 T HA -0.119 4.448 4.350 0.361 0.000 0.270 96 T C 0.466 174.952 174.700 -0.357 0.000 1.064 96 T CA 1.488 63.249 62.100 -0.565 0.000 1.131 96 T CB -0.073 68.733 68.868 -0.103 0.000 0.858 96 T HN 0.448 nan 8.240 nan 0.000 0.483 97 D N 0.886 121.093 120.400 -0.321 0.000 2.363 97 D HA 0.154 5.011 4.640 0.361 0.000 0.226 97 D C 0.549 176.716 176.300 -0.221 0.000 1.020 97 D CA 0.457 54.332 54.000 -0.209 0.000 0.892 97 D CB 0.092 40.797 40.800 -0.158 0.000 0.900 97 D HN 0.478 nan 8.370 nan 0.000 0.531 98 D N -2.668 117.538 120.400 -0.323 0.000 2.946 98 D HA 0.515 5.372 4.640 0.361 0.000 0.337 98 D C -0.129 176.005 176.300 -0.277 0.000 1.332 98 D CA 0.347 54.192 54.000 -0.258 0.000 0.935 98 D CB 0.615 41.293 40.800 -0.203 0.000 1.440 98 D HN -0.170 nan 8.370 nan 0.000 0.540 99 A N -1.246 121.536 122.820 -0.063 0.000 3.624 99 A HA 0.307 4.844 4.320 0.361 0.000 0.225 99 A C 1.562 179.054 177.584 -0.154 0.000 0.899 99 A CA 1.440 53.456 52.037 -0.035 0.000 1.848 99 A CB -2.268 16.762 19.000 0.050 0.000 0.804 99 A HN 2.071 nan 8.150 nan 0.000 0.720 100 G N -2.423 106.326 108.800 -0.085 0.000 2.512 100 G HA2 0.241 4.418 3.960 0.361 0.000 0.210 100 G HA3 0.241 4.418 3.960 0.361 0.000 0.210 100 G C 0.350 175.199 174.900 -0.085 0.000 1.295 100 G CA 0.632 45.612 45.100 -0.200 0.000 0.934 100 G HN 1.950 nan 8.290 nan 0.000 0.554 101 Y N -1.590 118.762 120.300 0.086 0.000 4.177 101 Y HA -0.148 4.618 4.550 0.359 0.000 0.227 101 Y C 0.744 176.593 175.900 -0.085 0.000 1.154 101 Y CA 0.832 58.851 58.100 -0.134 0.000 1.887 101 Y CB -1.977 36.442 38.460 -0.069 0.000 1.594 101 Y HN 0.747 nan 8.280 nan 0.000 0.668 102 D N 1.618 121.985 120.400 -0.055 0.000 2.558 102 D HA 0.511 5.368 4.640 0.361 0.000 0.221 102 D C -0.100 175.949 176.300 -0.419 0.000 1.143 102 D CA 0.285 54.088 54.000 -0.328 0.000 1.010 102 D CB -0.277 40.453 40.800 -0.116 0.000 1.068 102 D HN 0.480 nan 8.370 nan 0.000 0.511 103 I N 0.876 121.157 120.570 -0.481 0.000 2.787 103 I HA 0.641 5.028 4.170 0.361 0.000 0.294 103 I C -1.908 174.061 176.117 -0.247 0.000 1.365 103 I CA -0.575 60.491 61.300 -0.391 0.000 1.029 103 I CB 1.751 39.407 38.000 -0.573 0.000 1.313 103 I HN 0.246 nan 8.210 nan 0.000 0.431 104 A N 7.090 129.890 122.820 -0.033 0.000 2.594 104 A HA 0.814 5.351 4.320 0.361 0.000 0.295 104 A C -2.116 175.606 177.584 0.232 0.000 1.071 104 A CA -0.529 51.593 52.037 0.142 0.000 0.685 104 A CB 1.776 20.776 19.000 -0.000 0.000 1.285 104 A HN 0.603 nan 8.150 nan 0.000 0.405 105 L N 1.496 122.897 121.223 0.297 0.000 2.346 105 L HA 0.606 5.163 4.340 0.361 0.000 0.276 105 L C -1.020 176.050 176.870 0.333 0.000 1.006 105 L CA -0.565 54.445 54.840 0.283 0.000 0.817 105 L CB 1.728 43.875 42.059 0.147 0.000 1.272 105 L HN 0.607 nan 8.230 nan 0.000 0.421 106 L N 3.436 124.842 121.223 0.306 0.000 2.325 106 L HA 0.551 5.108 4.340 0.361 0.000 0.281 106 L C -0.148 176.681 176.870 -0.068 0.000 1.004 106 L CA -0.515 54.395 54.840 0.117 0.000 0.823 106 L CB 1.754 43.845 42.059 0.053 0.000 1.236 106 L HN 0.569 nan 8.230 nan 0.000 0.415 107 R N 3.623 123.842 120.500 -0.468 0.000 2.265 107 R HA 0.545 5.102 4.340 0.361 0.000 0.314 107 R C -0.768 175.239 176.300 -0.488 0.000 1.053 107 R CA -0.491 54.997 56.100 -1.020 0.000 0.931 107 R CB 0.737 30.236 30.300 -1.334 0.000 1.024 107 R HN 0.597 nan 8.270 nan 0.000 0.457 108 L N 3.599 124.571 121.223 -0.418 0.000 2.399 108 L HA 0.288 4.844 4.340 0.361 0.000 0.266 108 L C 1.422 178.171 176.870 -0.201 0.000 1.114 108 L CA -0.380 54.324 54.840 -0.226 0.000 0.804 108 L CB 1.357 43.321 42.059 -0.158 0.000 1.146 108 L HN 0.821 nan 8.230 nan 0.000 0.451 109 A N 1.697 124.440 122.820 -0.128 0.000 2.015 109 A HA -0.033 4.504 4.320 0.361 0.000 0.219 109 A C 0.733 178.266 177.584 -0.084 0.000 1.163 109 A CA 1.118 53.097 52.037 -0.097 0.000 0.646 109 A CB -0.078 18.886 19.000 -0.060 0.000 0.806 109 A HN 0.774 nan 8.150 nan 0.000 0.448 110 Q N -1.322 118.431 119.800 -0.078 0.000 2.451 110 Q HA 0.573 5.130 4.340 0.361 0.000 0.281 110 Q C -0.864 175.098 176.000 -0.063 0.000 1.099 110 Q CA -0.351 55.417 55.803 -0.059 0.000 0.806 110 Q CB 1.979 30.695 28.738 -0.038 0.000 1.419 110 Q HN 0.149 nan 8.270 nan 0.000 0.427 111 S N 0.636 116.310 115.700 -0.044 0.000 2.499 111 S HA 0.403 5.090 4.470 0.361 0.000 0.275 111 S C -0.030 174.560 174.600 -0.017 0.000 1.257 111 S CA -0.752 57.431 58.200 -0.029 0.000 1.050 111 S CB 0.297 63.489 63.200 -0.013 0.000 0.937 111 S HN 0.452 nan 8.310 nan 0.000 0.490 112 V N 2.374 122.281 119.914 -0.011 0.000 3.003 112 V HA 0.509 4.846 4.120 0.361 0.000 0.305 112 V C 0.341 176.439 176.094 0.006 0.000 1.078 112 V CA -0.525 61.771 62.300 -0.006 0.000 1.083 112 V CB 0.561 32.380 31.823 -0.007 0.000 1.039 112 V HN 0.686 nan 8.190 nan 0.000 0.481 113 T N 4.910 119.469 114.554 0.007 0.000 2.806 113 T HA 0.562 5.129 4.350 0.361 0.000 0.290 113 T C -0.062 174.652 174.700 0.023 0.000 0.966 113 T CA -0.282 61.827 62.100 0.014 0.000 1.060 113 T CB 0.713 69.589 68.868 0.013 0.000 0.927 113 T HN 0.596 nan 8.240 nan 0.000 0.485 114 L N 4.432 125.669 121.223 0.023 0.000 2.350 114 L HA 0.559 5.116 4.340 0.361 0.000 0.275 114 L C 0.459 177.341 176.870 0.020 0.000 1.099 114 L CA -0.633 54.222 54.840 0.025 0.000 0.808 114 L CB 0.526 42.597 42.059 0.020 0.000 1.149 114 L HN 0.818 nan 8.230 nan 0.000 0.442 115 N N -1.349 117.361 118.700 0.017 0.000 3.449 115 N HA 0.062 5.019 4.740 0.361 0.000 0.312 115 N C 0.136 175.596 175.510 -0.084 0.000 1.557 115 N CA -0.206 52.840 53.050 -0.008 0.000 0.864 115 N CB 0.402 38.919 38.487 0.049 0.000 1.799 115 N HN 0.323 nan 8.380 nan 0.000 0.554 116 S N -1.952 113.610 115.700 -0.230 0.000 2.507 116 S HA -0.077 4.610 4.470 0.361 0.000 0.235 116 S C 0.423 174.715 174.600 -0.515 0.000 0.988 116 S CA 0.703 58.654 58.200 -0.416 0.000 0.944 116 S CB -0.803 62.067 63.200 -0.550 0.000 0.762 116 S HN 0.549 nan 8.310 nan 0.000 0.526 117 Y N 0.699 120.989 120.300 -0.016 0.000 2.449 117 Y HA 0.524 5.288 4.550 0.356 0.000 0.254 117 Y C 0.239 176.152 175.900 0.022 0.000 1.140 117 Y CA -0.587 57.512 58.100 -0.001 0.000 1.272 117 Y CB 0.584 39.044 38.460 0.000 0.000 1.114 117 Y HN 0.114 nan 8.280 nan 0.000 0.525 118 V N 1.835 121.816 119.914 0.111 0.000 2.509 118 V HA 0.405 4.742 4.120 0.361 0.000 0.289 118 V C -0.771 175.356 176.094 0.055 0.000 1.026 118 V CA -0.773 61.582 62.300 0.091 0.000 0.872 118 V CB 1.382 33.254 31.823 0.081 0.000 1.017 118 V HN -0.012 nan 8.190 nan 0.000 0.436 119 Q N 3.084 122.922 119.800 0.063 0.000 2.456 119 Q HA 0.617 5.174 4.340 0.361 0.000 0.284 119 Q C -0.968 175.077 176.000 0.076 0.000 1.061 119 Q CA -0.792 55.043 55.803 0.053 0.000 0.799 119 Q CB 3.316 32.076 28.738 0.036 0.000 1.445 119 Q HN 0.597 nan 8.270 nan 0.000 0.411 120 L N 0.768 122.032 121.223 0.069 0.000 2.426 120 L HA 0.379 4.936 4.340 0.361 0.000 0.271 120 L C 1.039 177.967 176.870 0.097 0.000 1.169 120 L CA -0.345 54.543 54.840 0.080 0.000 0.836 120 L CB 0.292 42.391 42.059 0.066 0.000 1.112 120 L HN 0.658 nan 8.230 nan 0.000 0.465 121 G N 2.120 110.987 108.800 0.110 0.000 2.432 121 G HA2 0.379 4.556 3.960 0.361 0.000 0.257 121 G HA3 0.379 4.556 3.960 0.361 0.000 0.257 121 G C -0.305 174.657 174.900 0.103 0.000 1.238 121 G CA -0.450 44.728 45.100 0.131 0.000 0.838 121 G HN 0.348 nan 8.290 nan 0.000 0.547 122 V N 3.767 123.754 119.914 0.122 0.000 2.408 122 V HA 0.206 4.543 4.120 0.361 0.000 0.267 122 V C 0.603 176.736 176.094 0.065 0.000 1.047 122 V CA -0.222 62.134 62.300 0.093 0.000 0.937 122 V CB 0.485 32.379 31.823 0.117 0.000 0.999 122 V HN 0.455 nan 8.190 nan 0.000 0.472 123 L N 7.387 128.623 121.223 0.022 0.000 2.360 123 L HA 0.527 5.084 4.340 0.361 0.000 0.271 123 L C -2.094 174.732 176.870 -0.073 0.000 1.057 123 L CA -1.891 52.933 54.840 -0.028 0.000 0.803 123 L CB 1.537 43.585 42.059 -0.017 0.000 1.207 123 L HN 0.399 nan 8.230 nan 0.000 0.445 124 P HA 0.172 nan 4.420 nan 0.000 0.274 124 P C -0.833 176.408 177.300 -0.099 0.000 1.246 124 P CA -0.558 62.413 63.100 -0.215 0.000 0.795 124 P CB 0.449 31.833 31.700 -0.528 0.000 1.006 125 R N 0.541 121.010 120.500 -0.052 0.000 2.623 125 R HA 0.319 4.876 4.340 0.361 0.000 0.271 125 R C 0.391 176.674 176.300 -0.028 0.000 1.043 125 R CA -0.207 55.877 56.100 -0.026 0.000 1.083 125 R CB 0.058 30.354 30.300 -0.007 0.000 0.974 125 R HN 0.562 nan 8.270 nan 0.000 0.436 126 A N 1.513 124.322 122.820 -0.018 0.000 2.587 126 A HA 0.276 4.813 4.320 0.361 0.000 0.235 126 A C 1.393 178.967 177.584 -0.017 0.000 1.044 126 A CA 0.926 52.953 52.037 -0.016 0.000 0.754 126 A CB -0.346 18.649 19.000 -0.009 0.000 0.968 126 A HN 0.964 nan 8.150 nan 0.000 0.509 127 G N 1.919 110.706 108.800 -0.022 0.000 2.199 127 G HA2 -0.226 3.951 3.960 0.361 0.000 0.254 127 G HA3 -0.226 3.951 3.960 0.361 0.000 0.254 127 G C 0.499 175.396 174.900 -0.006 0.000 0.982 127 G CA 0.552 45.640 45.100 -0.021 0.000 0.632 127 G HN 1.286 nan 8.290 nan 0.000 0.529 128 T N 2.445 117.004 114.554 0.007 0.000 2.888 128 T HA 0.486 5.053 4.350 0.361 0.000 0.301 128 T C 0.391 175.132 174.700 0.067 0.000 1.001 128 T CA 0.413 62.539 62.100 0.043 0.000 1.147 128 T CB 1.026 69.940 68.868 0.076 0.000 0.931 128 T HN 0.273 nan 8.240 nan 0.000 0.541 129 I N 4.220 124.823 120.570 0.054 0.000 2.436 129 I HA 0.355 4.742 4.170 0.361 0.000 0.289 129 I C 0.075 176.211 176.117 0.032 0.000 1.010 129 I CA -0.769 60.558 61.300 0.045 0.000 1.098 129 I CB 1.468 39.477 38.000 0.014 0.000 1.266 129 I HN 0.479 nan 8.210 nan 0.000 0.434 130 L N 4.479 125.708 121.223 0.010 0.000 2.350 130 L HA 0.537 5.094 4.340 0.361 0.000 0.275 130 L C 0.999 177.847 176.870 -0.036 0.000 1.099 130 L CA -0.606 54.208 54.840 -0.043 0.000 0.808 130 L CB 1.245 43.221 42.059 -0.138 0.000 1.149 130 L HN 0.704 nan 8.230 nan 0.000 0.442 131 A N 2.556 125.355 122.820 -0.036 0.000 2.507 131 A HA -0.010 4.527 4.320 0.361 0.000 0.235 131 A C 0.268 177.830 177.584 -0.037 0.000 1.070 131 A CA -0.193 51.828 52.037 -0.027 0.000 0.768 131 A CB -0.160 18.826 19.000 -0.024 0.000 1.011 131 A HN 0.823 nan 8.150 nan 0.000 0.502 132 N N 0.652 119.335 118.700 -0.028 0.000 2.294 132 N HA -0.073 4.883 4.740 0.361 0.000 0.248 132 N C 0.553 176.039 175.510 -0.039 0.000 1.242 132 N CA 1.613 54.642 53.050 -0.035 0.000 0.848 132 N CB -0.094 38.374 38.487 -0.031 0.000 1.084 132 N HN 0.770 nan 8.380 nan 0.000 0.457 133 N N 0.172 118.843 118.700 -0.050 0.000 2.776 133 N HA -0.210 4.747 4.740 0.361 0.000 0.250 133 N C -1.335 174.136 175.510 -0.066 0.000 1.112 133 N CA 0.950 53.969 53.050 -0.052 0.000 0.733 133 N CB -1.273 37.200 38.487 -0.022 0.000 1.097 133 N HN 0.442 nan 8.380 nan 0.000 0.558 134 S N 1.002 116.648 115.700 -0.090 0.000 2.576 134 S HA 0.321 5.008 4.470 0.361 0.000 0.276 134 S C -2.273 172.241 174.600 -0.144 0.000 1.339 134 S CA -0.639 57.500 58.200 -0.101 0.000 1.039 134 S CB 1.073 64.196 63.200 -0.128 0.000 0.902 134 S HN 0.176 nan 8.310 nan 0.000 0.516 135 P HA 0.368 nan 4.420 nan 0.000 0.282 135 P C -1.023 176.214 177.300 -0.104 0.000 1.262 135 P CA -0.252 62.795 63.100 -0.087 0.000 0.773 135 P CB 0.115 31.910 31.700 0.159 0.000 0.879 136 c N 3.521 121.942 118.600 -0.298 0.000 3.090 136 c HA 0.540 5.327 4.570 0.361 0.000 0.305 136 c C -0.879 173.037 174.090 -0.290 0.000 1.292 136 c CA -0.467 55.771 56.329 -0.151 0.000 1.482 136 c CB 1.429 43.798 42.510 -0.235 0.000 1.897 136 c HN 0.495 nan 8.230 nan 0.000 0.469 137 Y N 0.937 121.246 120.300 0.014 0.000 2.376 137 Y HA 0.640 5.405 4.550 0.358 0.000 0.340 137 Y C 0.194 175.989 175.900 -0.175 0.000 0.965 137 Y CA -0.498 57.561 58.100 -0.067 0.000 1.078 137 Y CB 1.236 39.609 38.460 -0.145 0.000 1.193 137 Y HN 0.629 nan 8.280 nan 0.000 0.452 138 I N 3.600 124.175 120.570 0.008 0.000 2.472 138 I HA 0.444 4.831 4.170 0.361 0.000 0.290 138 I C -0.306 175.754 176.117 -0.096 0.000 1.016 138 I CA -0.075 61.212 61.300 -0.021 0.000 1.348 138 I CB 0.865 38.934 38.000 0.115 0.000 1.417 138 I HN 0.792 nan 8.210 nan 0.000 0.521 139 T N 2.773 117.224 114.554 -0.172 0.000 2.907 139 T HA 0.927 5.494 4.350 0.361 0.000 0.292 139 T C -0.383 174.204 174.700 -0.189 0.000 1.043 139 T CA -0.505 61.433 62.100 -0.269 0.000 1.003 139 T CB 1.906 70.475 68.868 -0.499 0.000 1.084 139 T HN 1.044 nan 8.240 nan 0.000 0.483 140 G N -0.070 108.560 108.800 -0.284 0.000 2.316 140 G HA2 0.353 4.530 3.960 0.361 0.000 0.296 140 G HA3 0.353 4.530 3.960 0.361 0.000 0.296 140 G C -1.096 173.610 174.900 -0.324 0.000 1.399 140 G CA -0.850 44.110 45.100 -0.232 0.000 0.833 140 G HN 0.676 nan 8.290 nan 0.000 0.565 141 W N 1.063 122.314 121.300 -0.082 0.000 3.239 141 W HA 0.365 5.119 4.660 0.157 0.000 0.368 141 W C 1.205 177.654 176.519 -0.117 0.000 1.154 141 W CA -0.069 57.154 57.345 -0.203 0.000 1.860 141 W CB 0.749 29.895 29.460 -0.522 0.000 1.094 141 W HN 0.822 nan 8.180 nan 0.000 0.643 142 G N 1.117 110.026 108.800 0.182 0.000 2.683 142 G HA2 0.266 4.443 3.960 0.361 0.000 0.260 142 G HA3 0.266 4.443 3.960 0.361 0.000 0.260 142 G C 0.135 175.108 174.900 0.122 0.000 1.238 142 G CA -0.667 44.541 45.100 0.179 0.000 0.934 142 G HN -0.045 nan 8.290 nan 0.000 0.534 143 L N -0.235 121.058 121.223 0.116 0.000 2.543 143 L HA 0.046 4.603 4.340 0.361 0.000 0.285 143 L C 2.016 178.928 176.870 0.071 0.000 1.236 143 L CA 0.472 55.366 54.840 0.090 0.000 0.871 143 L CB 0.396 42.505 42.059 0.084 0.000 1.121 143 L HN 0.776 nan 8.230 nan 0.000 0.501 144 T N -0.782 113.808 114.554 0.060 0.000 3.081 144 T HA 0.207 4.774 4.350 0.361 0.000 0.250 144 T C 0.792 175.519 174.700 0.046 0.000 1.100 144 T CA -0.014 62.116 62.100 0.050 0.000 1.038 144 T CB 0.245 69.140 68.868 0.045 0.000 0.962 144 T HN 0.614 nan 8.240 nan 0.000 0.516 148 N N 0.346 119.072 118.700 0.043 0.000 2.714 148 N HA -0.157 4.800 4.740 0.361 0.000 0.250 148 N C 0.587 176.122 175.510 0.042 0.000 1.117 148 N CA 1.509 54.584 53.050 0.042 0.000 0.719 148 N CB -0.905 37.602 38.487 0.033 0.000 1.081 148 N HN 0.927 nan 8.380 nan 0.000 0.557 149 G N -0.234 108.595 108.800 0.048 0.000 2.773 149 G HA2 0.519 4.696 3.960 0.361 0.000 0.186 149 G HA3 0.519 4.696 3.960 0.361 0.000 0.186 149 G C 0.049 174.982 174.900 0.055 0.000 1.411 149 G CA 0.030 45.158 45.100 0.047 0.000 1.054 149 G HN 0.337 nan 8.290 nan 0.000 0.579 150 Q N -1.163 118.671 119.800 0.057 0.000 2.433 150 Q HA 0.617 5.174 4.340 0.361 0.000 0.279 150 Q C -0.834 175.210 176.000 0.073 0.000 1.105 150 Q CA -0.922 54.919 55.803 0.063 0.000 0.815 150 Q CB 1.848 30.617 28.738 0.052 0.000 1.403 150 Q HN 0.358 nan 8.270 nan 0.000 0.435 151 L N 1.514 122.788 121.223 0.084 0.000 2.506 151 L HA 0.243 4.800 4.340 0.361 0.000 0.281 151 L C 0.514 177.432 176.870 0.079 0.000 1.228 151 L CA -0.140 54.757 54.840 0.094 0.000 0.850 151 L CB 0.275 42.390 42.059 0.093 0.000 1.110 151 L HN 0.866 nan 8.230 nan 0.000 0.496 152 A N 2.744 125.621 122.820 0.095 0.000 2.425 152 A HA 0.110 4.647 4.320 0.361 0.000 0.242 152 A C 0.862 178.523 177.584 0.130 0.000 1.077 152 A CA -0.083 52.012 52.037 0.096 0.000 0.781 152 A CB 0.453 19.499 19.000 0.076 0.000 1.020 152 A HN 0.911 nan 8.150 nan 0.000 0.494 153 Q N -0.169 119.689 119.800 0.097 0.000 2.123 153 Q HA -0.006 4.551 4.340 0.361 0.000 0.196 153 Q C 0.601 176.688 176.000 0.145 0.000 0.958 153 Q CA 1.461 57.317 55.803 0.089 0.000 0.841 153 Q CB -0.091 28.676 28.738 0.049 0.000 0.915 153 Q HN 0.943 nan 8.270 nan 0.000 0.455 154 T N -1.358 113.246 114.554 0.083 0.000 2.895 154 T HA 0.445 5.011 4.350 0.361 0.000 0.283 154 T C -0.239 174.328 174.700 -0.221 0.000 1.014 154 T CA -0.942 61.109 62.100 -0.082 0.000 1.037 154 T CB 1.563 70.347 68.868 -0.141 0.000 1.006 154 T HN -0.001 nan 8.240 nan 0.000 0.468 155 L N 2.741 123.637 121.223 -0.545 0.000 2.540 155 L HA 0.199 4.756 4.340 0.361 0.000 0.276 155 L C 0.098 176.725 176.870 -0.405 0.000 1.212 155 L CA 0.803 55.113 54.840 -0.882 0.000 0.893 155 L CB -0.068 41.533 42.059 -0.764 0.000 1.138 155 L HN 0.636 nan 8.230 nan 0.000 0.491 156 Q N 4.681 124.261 119.800 -0.367 0.000 2.257 156 Q HA 0.436 4.993 4.340 0.361 0.000 0.262 156 Q C -1.006 174.917 176.000 -0.129 0.000 0.997 156 Q CA -0.559 55.151 55.803 -0.154 0.000 0.873 156 Q CB 1.987 30.668 28.738 -0.094 0.000 1.312 156 Q HN 0.750 nan 8.270 nan 0.000 0.450 157 Q N -0.716 119.074 119.800 -0.017 0.000 2.397 157 Q HA 0.879 5.435 4.340 0.361 0.000 0.275 157 Q C -1.661 174.438 176.000 0.165 0.000 1.090 157 Q CA -1.127 54.694 55.803 0.031 0.000 0.809 157 Q CB 2.278 31.050 28.738 0.056 0.000 1.362 157 Q HN 0.530 nan 8.270 nan 0.000 0.431 158 A N 1.826 124.786 122.820 0.234 0.000 2.455 158 A HA 0.479 5.016 4.320 0.361 0.000 0.300 158 A C -2.101 175.623 177.584 0.233 0.000 1.040 158 A CA -0.662 51.522 52.037 0.244 0.000 0.697 158 A CB 1.314 20.393 19.000 0.131 0.000 1.265 158 A HN 0.724 nan 8.150 nan 0.000 0.407 159 Y N 2.770 123.058 120.300 -0.021 0.000 2.436 159 Y HA 0.564 5.330 4.550 0.360 0.000 0.343 159 Y C -0.768 175.030 175.900 -0.170 0.000 1.008 159 Y CA -0.261 57.622 58.100 -0.361 0.000 1.241 159 Y CB 0.365 38.631 38.460 -0.324 0.000 1.153 159 Y HN 0.485 nan 8.280 nan 0.000 0.521 160 L N 9.998 130.888 121.223 -0.555 0.000 2.427 160 L HA 0.395 4.952 4.340 0.361 0.000 0.264 160 L C -2.524 174.062 176.870 -0.474 0.000 0.989 160 L CA -2.193 52.436 54.840 -0.352 0.000 0.865 160 L CB 1.618 43.599 42.059 -0.130 0.000 1.209 160 L HN 0.530 nan 8.230 nan 0.000 0.430 161 P HA 0.080 nan 4.420 nan 0.000 0.271 161 P C 0.076 177.264 177.300 -0.186 0.000 1.218 161 P CA -0.171 62.723 63.100 -0.343 0.000 0.780 161 P CB 0.556 32.128 31.700 -0.213 0.000 0.901 162 T N -0.730 113.726 114.554 -0.164 0.000 2.900 162 T HA 0.292 4.859 4.350 0.361 0.000 0.307 162 T C -0.012 174.656 174.700 -0.053 0.000 1.065 162 T CA -0.450 61.589 62.100 -0.101 0.000 1.105 162 T CB 0.080 68.884 68.868 -0.108 0.000 0.979 162 T HN 0.103 nan 8.240 nan 0.000 0.544 163 V N 3.739 123.641 119.914 -0.020 0.000 2.376 163 V HA 0.314 4.651 4.120 0.361 0.000 0.287 163 V C 0.030 176.104 176.094 -0.034 0.000 1.015 163 V CA -1.128 61.154 62.300 -0.030 0.000 0.834 163 V CB 0.967 32.791 31.823 0.002 0.000 1.001 163 V HN 1.147 nan 8.190 nan 0.000 0.428 164 D N 2.835 123.207 120.400 -0.047 0.000 2.361 164 D HA -0.065 4.792 4.640 0.361 0.000 0.239 164 D C 1.084 177.389 176.300 0.008 0.000 1.200 164 D CA -0.174 53.825 54.000 -0.002 0.000 0.915 164 D CB 0.689 41.491 40.800 0.003 0.000 1.170 164 D HN 0.454 nan 8.370 nan 0.000 0.444 165 Y N 1.100 121.376 120.300 -0.041 0.000 2.151 165 Y HA -0.245 4.521 4.550 0.360 0.000 0.284 165 Y C 2.459 178.336 175.900 -0.039 0.000 1.166 165 Y CA 2.779 60.862 58.100 -0.028 0.000 1.163 165 Y CB -0.683 37.767 38.460 -0.017 0.000 0.974 165 Y HN 0.502 nan 8.280 nan 0.000 0.511 166 A N 0.105 122.893 122.820 -0.053 0.000 1.940 166 A HA -0.177 4.360 4.320 0.361 0.000 0.219 166 A C 2.282 179.728 177.584 -0.231 0.000 1.176 166 A CA 2.111 54.063 52.037 -0.141 0.000 0.631 166 A CB -1.034 17.952 19.000 -0.023 0.000 0.814 166 A HN 0.598 nan 8.150 nan 0.000 0.446 167 I N -0.265 120.155 120.570 -0.250 0.000 2.339 167 I HA -0.207 4.180 4.170 0.361 0.000 0.245 167 I C 2.604 178.390 176.117 -0.552 0.000 1.096 167 I CA 1.202 62.256 61.300 -0.410 0.000 1.408 167 I CB -0.360 37.368 38.000 -0.453 0.000 1.092 167 I HN 0.611 nan 8.210 nan 0.000 0.423 168 C N -0.260 118.811 119.300 -0.382 0.000 2.500 168 C HA 0.101 4.778 4.460 0.361 0.000 0.273 168 C C 1.918 176.896 174.990 -0.020 0.000 1.428 168 C CA -0.222 58.701 59.018 -0.159 0.000 1.766 168 C CB -1.932 25.837 27.740 0.049 0.000 1.817 168 C HN 0.495 nan 8.230 nan 0.000 0.543 169 S N 1.393 116.933 115.700 -0.268 0.000 3.700 169 S HA 0.319 5.006 4.470 0.361 0.000 0.192 169 S C 1.106 175.626 174.600 -0.132 0.000 1.430 169 S CA 0.523 58.573 58.200 -0.250 0.000 0.999 169 S CB -0.622 62.159 63.200 -0.698 0.000 1.411 169 S HN 1.230 nan 8.310 nan 0.000 0.491 170 S N 0.230 115.967 115.700 0.063 0.000 2.569 170 S HA -0.362 4.325 4.470 0.361 0.000 0.331 170 S C 0.719 175.239 174.600 -0.133 0.000 1.248 170 S CA 1.863 60.044 58.200 -0.031 0.000 1.168 170 S CB -1.517 61.656 63.200 -0.046 0.000 0.595 170 S HN 0.785 nan 8.310 nan 0.000 0.517 171 Y N -0.856 119.387 120.300 -0.096 0.000 3.115 171 Y HA 0.472 5.238 4.550 0.360 0.000 0.252 171 Y C 1.929 177.721 175.900 -0.180 0.000 0.907 171 Y CA 0.048 58.062 58.100 -0.144 0.000 1.261 171 Y CB -0.626 37.820 38.460 -0.024 0.000 1.128 171 Y HN 0.200 nan 8.280 nan 0.000 0.541 172 W N 0.303 121.713 121.300 0.183 0.000 3.211 172 W HA 0.347 5.225 4.660 0.362 0.000 0.292 172 W C 1.212 177.775 176.519 0.073 0.000 1.268 172 W CA 0.667 58.082 57.345 0.118 0.000 1.702 172 W CB -0.136 29.409 29.460 0.141 0.000 1.092 172 W HN 0.652 nan 8.180 nan 0.000 0.643 173 G N 1.288 110.226 108.800 0.231 0.000 2.594 173 G HA2 -0.421 3.756 3.960 0.361 0.000 0.297 173 G HA3 -0.421 3.756 3.960 0.361 0.000 0.297 173 G C 0.964 175.941 174.900 0.128 0.000 1.273 173 G CA 0.901 46.080 45.100 0.131 0.000 0.974 173 G HN 0.392 nan 8.290 nan 0.000 0.552 174 S N -0.664 115.100 115.700 0.106 0.000 2.720 174 S HA 0.185 4.872 4.470 0.361 0.000 0.222 174 S C 1.865 176.536 174.600 0.119 0.000 0.958 174 S CA 1.488 59.750 58.200 0.102 0.000 0.943 174 S CB 0.069 63.315 63.200 0.077 0.000 0.779 174 S HN 0.837 nan 8.310 nan 0.000 0.526 175 T N 1.942 116.599 114.554 0.171 0.000 2.708 175 T HA -0.006 4.561 4.350 0.361 0.000 0.266 175 T C 0.987 175.769 174.700 0.137 0.000 1.037 175 T CA 0.981 63.178 62.100 0.161 0.000 1.146 175 T CB -0.284 68.778 68.868 0.324 0.000 0.865 175 T HN 0.405 nan 8.240 nan 0.000 0.435 176 V N 2.030 122.044 119.914 0.166 0.000 2.881 176 V HA 0.309 4.646 4.120 0.361 0.000 0.303 176 V C -0.314 175.902 176.094 0.203 0.000 1.070 176 V CA -0.162 62.214 62.300 0.126 0.000 1.074 176 V CB 0.885 32.755 31.823 0.078 0.000 1.012 176 V HN 0.185 nan 8.190 nan 0.000 0.482 177 K N 3.694 124.206 120.400 0.187 0.000 2.400 177 K HA 0.352 4.889 4.320 0.361 0.000 0.246 177 K C 0.390 177.047 176.600 0.095 0.000 0.995 177 K CA -0.822 55.561 56.287 0.160 0.000 0.840 177 K CB 1.103 33.613 32.500 0.016 0.000 1.293 177 K HN 0.586 nan 8.250 nan 0.000 0.445 178 N N 0.471 119.076 118.700 -0.158 0.000 2.453 178 N HA -0.127 4.830 4.740 0.361 0.000 0.183 178 N C 0.812 176.245 175.510 -0.128 0.000 1.041 178 N CA 1.123 53.996 53.050 -0.295 0.000 0.900 178 N CB 0.127 38.323 38.487 -0.485 0.000 0.961 178 N HN 0.531 nan 8.380 nan 0.000 0.443 179 S N -1.261 114.383 115.700 -0.093 0.000 2.701 179 S HA 0.197 4.884 4.470 0.361 0.000 0.220 179 S C 0.451 175.068 174.600 0.029 0.000 0.954 179 S CA -0.197 57.968 58.200 -0.059 0.000 0.936 179 S CB -0.284 62.850 63.200 -0.109 0.000 0.777 179 S HN 0.144 nan 8.310 nan 0.000 0.518 180 M N 0.916 120.533 119.600 0.028 0.000 2.662 180 M HA 0.552 5.249 4.480 0.361 0.000 0.310 180 M C -1.334 175.002 176.300 0.061 0.000 1.204 180 M CA -0.822 54.503 55.300 0.042 0.000 0.891 180 M CB 2.527 35.126 32.600 -0.001 0.000 1.732 180 M HN -0.127 nan 8.290 nan 0.000 0.467 181 V N 0.661 120.625 119.914 0.083 0.000 2.555 181 V HA 0.448 4.785 4.120 0.361 0.000 0.302 181 V C -0.798 175.383 176.094 0.145 0.000 1.038 181 V CA -0.785 61.568 62.300 0.090 0.000 0.887 181 V CB 1.717 33.566 31.823 0.044 0.000 0.991 181 V HN 0.950 nan 8.190 nan 0.000 0.434 182 C N 3.715 123.077 119.300 0.104 0.000 2.376 182 C HA 0.958 5.635 4.460 0.361 0.000 0.335 182 C C 0.486 175.562 174.990 0.144 0.000 1.229 182 C CA -0.468 58.633 59.018 0.137 0.000 1.867 182 C CB 0.592 28.401 27.740 0.116 0.000 2.319 182 C HN 1.067 nan 8.230 nan 0.000 0.515 183 A N 2.246 125.204 122.820 0.231 0.000 2.520 183 A HA 0.910 5.447 4.320 0.361 0.000 0.298 183 A C 0.064 177.731 177.584 0.139 0.000 1.051 183 A CA 0.489 52.595 52.037 0.115 0.000 0.690 183 A CB 0.928 19.918 19.000 -0.016 0.000 1.281 183 A HN 2.400 nan 8.150 nan 0.000 0.402 184 G N 0.924 109.756 108.800 0.053 0.000 2.578 184 G HA2 0.430 4.607 3.960 0.361 0.000 0.232 184 G HA3 0.430 4.607 3.960 0.361 0.000 0.232 184 G C 1.424 176.379 174.900 0.092 0.000 1.176 184 G CA 1.406 46.538 45.100 0.053 0.000 0.968 184 G HN 2.859 nan 8.290 nan 0.000 0.583 185 G N -0.186 108.669 108.800 0.092 0.000 2.136 185 G HA2 -0.033 4.144 3.960 0.361 0.000 0.242 185 G HA3 -0.033 4.144 3.960 0.361 0.000 0.242 185 G C 0.822 175.737 174.900 0.025 0.000 0.989 185 G CA 1.499 46.641 45.100 0.070 0.000 0.682 185 G HN 2.230 nan 8.290 nan 0.000 0.522 186 D N -0.056 120.362 120.400 0.030 0.000 2.355 186 D HA 0.322 5.179 4.640 0.361 0.000 0.218 186 D C 1.769 178.071 176.300 0.003 0.000 1.004 186 D CA 0.792 54.804 54.000 0.019 0.000 0.880 186 D CB -0.641 40.179 40.800 0.034 0.000 0.911 186 D HN 1.644 nan 8.370 nan 0.000 0.528 187 G N 0.928 109.727 108.800 -0.002 0.000 2.142 187 G HA2 -0.333 3.844 3.960 0.361 0.000 0.225 187 G HA3 -0.333 3.844 3.960 0.361 0.000 0.225 187 G C 0.055 174.959 174.900 0.007 0.000 1.015 187 G CA -0.130 44.965 45.100 -0.009 0.000 0.716 187 G HN 0.458 nan 8.290 nan 0.000 0.508 188 R N -0.152 120.376 120.500 0.048 0.000 2.465 188 R HA 0.219 4.776 4.340 0.361 0.000 0.273 188 R C 0.531 176.865 176.300 0.057 0.000 0.952 188 R CA 1.570 57.704 56.100 0.058 0.000 1.103 188 R CB 0.181 30.523 30.300 0.070 0.000 0.861 188 R HN 0.702 nan 8.270 nan 0.000 0.425 189 S N 0.211 115.948 115.700 0.062 0.000 2.580 189 S HA 0.377 5.063 4.470 0.361 0.000 0.281 189 S C -0.330 174.307 174.600 0.063 0.000 1.129 189 S CA -0.307 57.932 58.200 0.065 0.000 0.862 189 S CB 1.201 64.435 63.200 0.056 0.000 1.090 189 S HN 0.805 nan 8.310 nan 0.000 0.451 190 G N 1.114 109.947 108.800 0.055 0.000 2.732 190 G HA2 0.484 4.661 3.960 0.361 0.000 0.244 190 G HA3 0.484 4.661 3.960 0.361 0.000 0.244 190 G C 0.134 175.058 174.900 0.039 0.000 1.226 190 G CA 0.328 45.449 45.100 0.035 0.000 0.860 190 G HN 1.061 nan 8.290 nan 0.000 0.583 191 c N -1.083 117.550 118.600 0.054 0.000 3.336 191 c HA 0.535 5.322 4.570 0.361 0.000 0.339 191 c C -0.518 173.628 174.090 0.094 0.000 1.468 191 c CA -0.716 55.656 56.329 0.070 0.000 1.287 191 c CB 1.101 43.654 42.510 0.071 0.000 1.682 191 c HN 0.834 nan 8.230 nan 0.000 0.451 192 Q N 0.636 120.498 119.800 0.104 0.000 2.315 192 Q HA 0.423 4.980 4.340 0.361 0.000 0.289 192 Q C 1.025 177.124 176.000 0.165 0.000 1.044 192 Q CA 2.079 57.959 55.803 0.128 0.000 0.920 192 Q CB 0.282 29.089 28.738 0.116 0.000 1.214 192 Q HN 1.476 nan 8.270 nan 0.000 0.392 193 G N 2.233 111.151 108.800 0.197 0.000 2.213 193 G HA2 -0.250 3.927 3.960 0.361 0.000 0.236 193 G HA3 -0.250 3.927 3.960 0.361 0.000 0.236 193 G C 0.496 175.598 174.900 0.337 0.000 0.991 193 G CA 0.216 45.490 45.100 0.290 0.000 0.629 193 G HN 0.646 nan 8.290 nan 0.000 0.517 194 D N 0.940 121.470 120.400 0.216 0.000 2.333 194 D HA 0.179 5.036 4.640 0.361 0.000 0.208 194 D C 1.433 177.810 176.300 0.128 0.000 0.984 194 D CA 0.735 54.840 54.000 0.175 0.000 0.873 194 D CB 0.049 40.913 40.800 0.106 0.000 0.935 194 D HN 0.370 nan 8.370 nan 0.000 0.521 195 S N -0.460 115.309 115.700 0.116 0.000 2.561 195 S HA 0.256 4.942 4.470 0.361 0.000 0.294 195 S C 1.590 176.186 174.600 -0.007 0.000 1.294 195 S CA 0.898 59.141 58.200 0.072 0.000 1.055 195 S CB 0.848 64.143 63.200 0.158 0.000 0.819 195 S HN 0.486 nan 8.310 nan 0.000 0.503 196 G N 1.969 110.737 108.800 -0.052 0.000 2.253 196 G HA2 -0.205 3.972 3.960 0.361 0.000 0.251 196 G HA3 -0.205 3.972 3.960 0.361 0.000 0.251 196 G C 0.450 175.355 174.900 0.008 0.000 0.998 196 G CA 0.098 45.158 45.100 -0.066 0.000 0.621 196 G HN 1.133 nan 8.290 nan 0.000 0.524 197 G N 0.782 109.613 108.800 0.051 0.000 2.588 197 G HA2 0.644 4.821 3.960 0.361 0.000 0.281 197 G HA3 0.644 4.821 3.960 0.361 0.000 0.281 197 G C -2.140 172.767 174.900 0.012 0.000 1.236 197 G CA -0.340 44.792 45.100 0.053 0.000 0.969 197 G HN 0.362 nan 8.290 nan 0.000 0.504 198 P HA 0.303 nan 4.420 nan 0.000 0.284 198 P C -1.061 176.016 177.300 -0.371 0.000 1.258 198 P CA -0.571 62.349 63.100 -0.299 0.000 0.824 198 P CB 1.977 33.297 31.700 -0.633 0.000 1.038 199 L N 3.874 124.854 121.223 -0.406 0.000 2.280 199 L HA 0.359 4.916 4.340 0.361 0.000 0.287 199 L C -0.249 176.400 176.870 -0.368 0.000 1.023 199 L CA -0.353 54.180 54.840 -0.513 0.000 0.819 199 L CB 0.109 41.595 42.059 -0.954 0.000 1.212 199 L HN 0.345 nan 8.230 nan 0.000 0.420 200 H N 4.478 123.468 119.070 -0.134 0.000 2.552 200 H HA 0.410 5.179 4.556 0.355 0.000 0.311 200 H C -0.857 174.621 175.328 0.251 0.000 1.071 200 H CA -0.550 55.546 56.048 0.080 0.000 1.307 200 H CB 1.166 30.895 29.762 -0.055 0.000 1.416 200 H HN 0.586 nan 8.280 nan 0.000 0.464 201 c N 4.074 122.911 118.600 0.395 0.000 2.498 201 c HA 0.213 5.000 4.570 0.361 0.000 0.316 201 c C 0.219 174.377 174.090 0.112 0.000 1.209 201 c CA -0.929 55.498 56.329 0.162 0.000 1.518 201 c CB 1.284 43.632 42.510 -0.269 0.000 2.147 201 c HN 0.623 nan 8.230 nan 0.000 0.483 202 L N 4.334 125.499 121.223 -0.096 0.000 2.283 202 L HA 0.682 5.239 4.340 0.361 0.000 0.287 202 L C -0.551 176.207 176.870 -0.185 0.000 1.073 202 L CA 0.494 55.092 54.840 -0.404 0.000 0.822 202 L CB 0.454 42.184 42.059 -0.550 0.000 1.186 202 L HN 0.573 nan 8.230 nan 0.000 0.436 203 V N 5.288 125.133 119.914 -0.116 0.000 2.623 203 V HA 0.411 4.748 4.120 0.361 0.000 0.304 203 V C 0.001 176.076 176.094 -0.031 0.000 1.054 203 V CA -1.025 61.245 62.300 -0.049 0.000 0.882 203 V CB 1.636 33.470 31.823 0.019 0.000 1.002 203 V HN 0.774 nan 8.190 nan 0.000 0.424 204 N N 3.688 122.370 118.700 -0.031 0.000 2.716 204 N HA -0.235 4.722 4.740 0.361 0.000 0.250 204 N C 1.218 176.710 175.510 -0.030 0.000 1.033 204 N CA 1.591 54.628 53.050 -0.021 0.000 0.727 204 N CB -0.894 37.591 38.487 -0.003 0.000 0.950 204 N HN 1.634 nan 8.380 nan 0.000 0.541 205 G N -1.831 106.933 108.800 -0.059 0.000 2.199 205 G HA2 -0.312 3.865 3.960 0.361 0.000 0.254 205 G HA3 -0.312 3.865 3.960 0.361 0.000 0.254 205 G C -0.168 174.684 174.900 -0.080 0.000 0.982 205 G CA 0.561 45.621 45.100 -0.067 0.000 0.632 205 G HN 0.440 nan 8.290 nan 0.000 0.529 206 Q N -0.673 119.086 119.800 -0.068 0.000 2.377 206 Q HA 0.596 5.153 4.340 0.361 0.000 0.271 206 Q C -0.885 175.090 176.000 -0.042 0.000 1.077 206 Q CA -0.817 54.975 55.803 -0.018 0.000 0.820 206 Q CB 1.500 30.264 28.738 0.044 0.000 1.347 206 Q HN 0.287 nan 8.270 nan 0.000 0.444 207 Y N 0.315 120.697 120.300 0.137 0.000 2.319 207 Y HA 0.469 5.240 4.550 0.368 0.000 0.328 207 Y C 0.374 176.409 175.900 0.225 0.000 1.133 207 Y CA -0.021 58.209 58.100 0.217 0.000 1.265 207 Y CB 1.234 39.874 38.460 0.300 0.000 1.218 207 Y HN 0.604 nan 8.280 nan 0.000 0.508 208 A N 2.032 125.106 122.820 0.424 0.000 2.469 208 A HA 0.731 5.268 4.320 0.361 0.000 0.299 208 A C -1.479 176.318 177.584 0.355 0.000 1.098 208 A CA -0.825 51.407 52.037 0.325 0.000 0.737 208 A CB 1.055 20.183 19.000 0.213 0.000 1.312 208 A HN 0.450 nan 8.150 nan 0.000 0.414 209 V N 3.108 123.129 119.914 0.178 0.000 2.356 209 V HA 0.161 4.498 4.120 0.361 0.000 0.258 209 V C 0.809 176.903 176.094 0.001 0.000 1.065 209 V CA 0.053 62.389 62.300 0.060 0.000 0.935 209 V CB -0.468 31.355 31.823 0.000 0.000 1.061 209 V HN 0.995 nan 8.190 nan 0.000 0.484 210 H N 3.094 122.129 119.070 -0.059 0.000 2.562 210 H HA 0.251 5.022 4.556 0.359 0.000 0.267 210 H C 1.101 176.380 175.328 -0.082 0.000 0.959 210 H CA 0.696 56.709 56.048 -0.058 0.000 1.204 210 H CB 1.330 31.048 29.762 -0.074 0.000 1.430 210 H HN 0.684 nan 8.280 nan 0.000 0.545 211 G N 0.446 109.220 108.800 -0.044 0.000 2.612 211 G HA2 0.449 4.626 3.960 0.361 0.000 0.298 211 G HA3 0.449 4.626 3.960 0.361 0.000 0.298 211 G C -1.360 173.574 174.900 0.057 0.000 1.336 211 G CA -0.351 44.737 45.100 -0.021 0.000 0.953 211 G HN -0.019 nan 8.290 nan 0.000 0.482 212 V N 1.248 121.253 119.914 0.152 0.000 2.378 212 V HA 0.348 4.685 4.120 0.361 0.000 0.288 212 V C 0.421 176.614 176.094 0.166 0.000 1.016 212 V CA -0.675 61.691 62.300 0.111 0.000 0.840 212 V CB 1.375 33.198 31.823 0.000 0.000 0.994 212 V HN 0.814 nan 8.190 nan 0.000 0.431 213 T N 3.482 118.135 114.554 0.166 0.000 2.871 213 T HA 0.066 4.633 4.350 0.361 0.000 0.296 213 T C 1.035 175.673 174.700 -0.103 0.000 0.998 213 T CA 0.816 62.852 62.100 -0.106 0.000 1.162 213 T CB 1.011 69.845 68.868 -0.058 0.000 0.947 213 T HN 0.828 nan 8.240 nan 0.000 0.536 214 S N 2.422 117.988 115.700 -0.222 0.000 2.891 214 S HA 0.447 5.133 4.470 0.361 0.000 0.247 214 S C -0.143 174.527 174.600 0.116 0.000 1.063 214 S CA -0.380 57.840 58.200 0.033 0.000 0.857 214 S CB 0.205 63.426 63.200 0.035 0.000 0.800 214 S HN 0.686 nan 8.310 nan 0.000 0.540 215 F N 0.102 119.917 119.950 -0.224 0.000 2.713 215 F HA 0.716 5.458 4.527 0.358 0.000 0.311 215 F C -0.199 175.509 175.800 -0.153 0.000 1.141 215 F CA -0.661 57.226 58.000 -0.189 0.000 0.939 215 F CB 1.127 40.005 39.000 -0.204 0.000 1.325 215 F HN 0.028 nan 8.300 nan 0.000 0.453 216 V N -0.094 119.954 119.914 0.224 0.000 5.486 216 V HA 0.589 4.925 4.120 0.361 0.000 0.127 216 V C 0.958 177.374 176.094 0.536 0.000 0.885 216 V CA -0.243 62.241 62.300 0.307 0.000 1.394 216 V CB 0.421 32.338 31.823 0.156 0.000 2.448 216 V HN 0.847 nan 8.190 nan 0.000 0.355 217 R N -0.563 120.018 120.500 0.134 0.000 2.250 217 R HA 0.475 5.031 4.340 0.361 0.000 0.194 217 R C 2.212 178.537 176.300 0.042 0.000 0.927 217 R CA 0.450 56.595 56.100 0.075 0.000 1.052 217 R CB 0.020 30.351 30.300 0.052 0.000 1.055 217 R HN 0.480 nan 8.270 nan 0.000 0.537 218 L N 0.262 121.496 121.223 0.019 0.000 2.083 218 L HA -0.022 4.535 4.340 0.361 0.000 0.209 218 L C 1.059 177.934 176.870 0.008 0.000 1.083 218 L CA 1.143 55.982 54.840 -0.002 0.000 0.752 218 L CB -0.176 41.863 42.059 -0.034 0.000 0.899 218 L HN 0.294 nan 8.230 nan 0.000 0.433 219 G N -3.430 105.383 108.800 0.021 0.000 2.368 219 G HA2 0.099 4.275 3.960 0.361 0.000 0.293 219 G HA3 0.099 4.275 3.960 0.361 0.000 0.293 219 G C -0.742 174.185 174.900 0.045 0.000 1.467 219 G CA -0.556 44.561 45.100 0.028 0.000 0.804 219 G HN -0.162 nan 8.290 nan 0.000 0.535 220 c N 0.213 118.841 118.600 0.047 0.000 2.511 220 c HA 0.501 5.288 4.570 0.361 0.000 0.300 220 c C 0.599 174.718 174.090 0.048 0.000 1.393 220 c CA 0.264 56.627 56.329 0.058 0.000 1.637 220 c CB -2.452 40.091 42.510 0.055 0.000 1.637 220 c HN 0.848 nan 8.230 nan 0.000 0.595 221 V N -0.544 119.358 119.914 -0.020 0.000 2.323 221 V HA -0.019 4.317 4.120 0.361 0.000 0.272 221 V C -0.047 175.988 176.094 -0.098 0.000 1.806 221 V CA -0.570 61.691 62.300 -0.065 0.000 0.734 221 V CB -0.394 31.373 31.823 -0.092 0.000 1.276 221 V HN 0.300 nan 8.190 nan 0.000 0.470 222 T N 6.187 120.676 114.554 -0.108 0.000 2.902 222 T HA 0.356 4.923 4.350 0.361 0.000 0.301 222 T C 0.973 175.523 174.700 -0.251 0.000 1.012 222 T CA 0.751 62.769 62.100 -0.137 0.000 1.151 222 T CB 0.184 68.984 68.868 -0.114 0.000 0.946 222 T HN 0.851 nan 8.240 nan 0.000 0.542 223 R N 0.321 120.627 120.500 -0.323 0.000 3.951 223 R HA -0.126 4.431 4.340 0.361 0.000 0.352 223 R C -0.459 175.521 176.300 -0.533 0.000 1.178 223 R CA 0.688 56.389 56.100 -0.666 0.000 0.949 223 R CB -0.870 28.847 30.300 -0.971 0.000 1.452 223 R HN 0.420 nan 8.270 nan 0.000 0.540 224 K N 0.503 120.708 120.400 -0.325 0.000 2.762 224 K HA 0.262 4.799 4.320 0.361 0.000 0.180 224 K C -2.435 174.243 176.600 0.131 0.000 1.067 224 K CA -1.682 54.378 56.287 -0.379 0.000 0.973 224 K CB 1.527 33.712 32.500 -0.525 0.000 1.290 224 K HN 0.038 nan 8.250 nan 0.000 0.604 225 P HA -0.030 nan 4.420 nan 0.000 0.268 225 P C -0.121 177.383 177.300 0.341 0.000 1.208 225 P CA 0.068 63.362 63.100 0.323 0.000 0.777 225 P CB 0.378 32.273 31.700 0.325 0.000 0.875 226 T N 1.035 115.674 114.554 0.142 0.000 2.940 226 T HA 0.180 4.747 4.350 0.361 0.000 0.309 226 T C 0.321 174.811 174.700 -0.350 0.000 1.056 226 T CA -0.025 61.998 62.100 -0.128 0.000 1.137 226 T CB 0.016 68.778 68.868 -0.176 0.000 0.976 226 T HN 0.110 nan 8.240 nan 0.000 0.547 227 V N 4.116 123.542 119.914 -0.815 0.000 2.459 227 V HA 0.590 4.927 4.120 0.361 0.000 0.295 227 V C -0.577 174.944 176.094 -0.955 0.000 1.029 227 V CA -0.786 60.952 62.300 -0.937 0.000 0.874 227 V CB 0.939 31.702 31.823 -1.765 0.000 0.985 227 V HN 0.747 nan 8.190 nan 0.000 0.438 228 F N 0.594 120.354 119.950 -0.318 0.000 2.546 228 F HA 0.500 5.236 4.527 0.348 0.000 0.320 228 F C 0.786 176.511 175.800 -0.126 0.000 1.076 228 F CA -0.806 57.087 58.000 -0.180 0.000 0.928 228 F CB 1.849 40.780 39.000 -0.114 0.000 1.189 228 F HN 0.327 nan 8.300 nan 0.000 0.465 229 T N 1.779 116.377 114.554 0.074 0.000 2.888 229 T HA 0.080 4.647 4.350 0.361 0.000 0.301 229 T C 0.211 174.982 174.700 0.119 0.000 1.001 229 T CA -0.265 61.866 62.100 0.052 0.000 1.147 229 T CB 0.235 69.058 68.868 -0.075 0.000 0.931 229 T HN 0.459 nan 8.240 nan 0.000 0.541 230 R N 3.530 124.127 120.500 0.161 0.000 2.248 230 R HA 0.212 4.769 4.340 0.361 0.000 0.337 230 R C 1.007 177.435 176.300 0.212 0.000 1.085 230 R CA -0.296 55.893 56.100 0.149 0.000 0.934 230 R CB -0.067 30.292 30.300 0.098 0.000 1.034 230 R HN 0.527 nan 8.270 nan 0.000 0.465 231 V N 3.018 123.015 119.914 0.138 0.000 2.392 231 V HA -0.289 4.048 4.120 0.361 0.000 0.249 231 V C 2.170 178.344 176.094 0.132 0.000 1.059 231 V CA 2.343 64.730 62.300 0.145 0.000 1.051 231 V CB -0.418 31.426 31.823 0.035 0.000 0.658 231 V HN 0.935 nan 8.190 nan 0.000 0.455 232 S N 0.732 116.452 115.700 0.034 0.000 2.507 232 S HA -0.007 4.680 4.470 0.361 0.000 0.235 232 S C 1.798 176.390 174.600 -0.014 0.000 0.988 232 S CA 1.005 59.201 58.200 -0.007 0.000 0.944 232 S CB -0.305 62.870 63.200 -0.041 0.000 0.762 232 S HN 0.580 nan 8.310 nan 0.000 0.526 233 A N -0.216 122.581 122.820 -0.039 0.000 2.208 233 A HA 0.342 4.879 4.320 0.361 0.000 0.209 233 A C 0.995 178.318 177.584 -0.435 0.000 1.161 233 A CA 0.209 52.090 52.037 -0.260 0.000 0.782 233 A CB -0.434 18.323 19.000 -0.404 0.000 0.816 233 A HN 0.662 nan 8.150 nan 0.000 0.477 234 Y N -1.218 119.129 120.300 0.079 0.000 2.641 234 Y HA 0.255 5.026 4.550 0.369 0.000 0.248 234 Y C 1.490 177.508 175.900 0.197 0.000 1.170 234 Y CA -0.815 57.391 58.100 0.178 0.000 1.201 234 Y CB 0.407 38.982 38.460 0.193 0.000 1.232 234 Y HN 0.124 nan 8.280 nan 0.000 0.537 235 I N 0.103 120.779 120.570 0.177 0.000 2.163 235 I HA -0.294 4.093 4.170 0.361 0.000 0.243 235 I C 2.477 178.647 176.117 0.088 0.000 1.085 235 I CA 1.980 63.343 61.300 0.106 0.000 1.347 235 I CB -1.372 36.652 38.000 0.040 0.000 1.044 235 I HN 0.294 nan 8.210 nan 0.000 0.408 236 S N -0.070 115.686 115.700 0.093 0.000 2.382 236 S HA -0.254 4.433 4.470 0.361 0.000 0.228 236 S C 1.922 176.573 174.600 0.084 0.000 1.027 236 S CA 0.889 59.127 58.200 0.064 0.000 0.991 236 S CB -1.208 62.028 63.200 0.059 0.000 0.823 236 S HN 0.587 nan 8.310 nan 0.000 0.469 237 W N 2.394 123.713 121.300 0.033 0.000 2.335 237 W HA -0.019 4.853 4.660 0.352 0.000 0.311 237 W C 1.814 178.314 176.519 -0.030 0.000 1.213 237 W CA 1.357 58.721 57.345 0.031 0.000 1.274 237 W CB -0.523 29.049 29.460 0.186 0.000 1.148 237 W HN 0.260 nan 8.180 nan 0.000 0.498 238 I N 0.997 121.530 120.570 -0.063 0.000 2.163 238 I HA -0.406 3.981 4.170 0.361 0.000 0.243 238 I C 2.185 178.045 176.117 -0.428 0.000 1.085 238 I CA 1.749 62.842 61.300 -0.344 0.000 1.347 238 I CB -0.852 37.113 38.000 -0.058 0.000 1.044 238 I HN 0.044 nan 8.210 nan 0.000 0.408 239 N N 0.997 119.549 118.700 -0.246 0.000 2.166 239 N HA -0.156 4.801 4.740 0.361 0.000 0.186 239 N C 1.573 176.916 175.510 -0.278 0.000 1.019 239 N CA 1.197 54.107 53.050 -0.233 0.000 0.856 239 N CB -0.602 37.808 38.487 -0.128 0.000 0.993 239 N HN 0.345 nan 8.380 nan 0.000 0.426 240 N N 0.446 118.979 118.700 -0.279 0.000 2.120 240 N HA -0.068 4.889 4.740 0.361 0.000 0.188 240 N C 1.844 177.133 175.510 -0.369 0.000 1.024 240 N CA 0.508 53.399 53.050 -0.265 0.000 0.852 240 N CB -0.486 37.876 38.487 -0.209 0.000 1.003 240 N HN 0.041 nan 8.380 nan 0.000 0.424 241 V N 1.607 121.160 119.914 -0.600 0.000 2.295 241 V HA -0.148 4.189 4.120 0.361 0.000 0.246 241 V C 2.242 177.986 176.094 -0.583 0.000 1.049 241 V CA 1.180 63.101 62.300 -0.632 0.000 1.024 241 V CB -0.378 30.866 31.823 -0.965 0.000 0.648 241 V HN 0.215 nan 8.190 nan 0.000 0.447 242 I N 0.482 120.610 120.570 -0.737 0.000 2.286 242 I HA -0.211 4.176 4.170 0.361 0.000 0.248 242 I C 2.566 178.506 176.117 -0.295 0.000 1.115 242 I CA 1.469 62.313 61.300 -0.760 0.000 1.392 242 I CB -0.504 37.000 38.000 -0.827 0.000 1.065 242 I HN 0.284 nan 8.210 nan 0.000 0.418 243 A N -0.357 122.320 122.820 -0.238 0.000 2.066 243 A HA -0.116 4.421 4.320 0.361 0.000 0.218 243 A C 2.410 179.949 177.584 -0.076 0.000 1.157 243 A CA 1.667 53.631 52.037 -0.122 0.000 0.670 243 A CB -0.401 18.531 19.000 -0.114 0.000 0.804 243 A HN 0.367 nan 8.150 nan 0.000 0.453 244 S N 0.038 115.680 115.700 -0.096 0.000 2.446 244 S HA 0.049 4.736 4.470 0.361 0.000 0.225 244 S C 0.910 175.518 174.600 0.013 0.000 1.016 244 S CA 0.065 58.237 58.200 -0.047 0.000 0.943 244 S CB -0.086 63.072 63.200 -0.069 0.000 0.786 244 S HN 0.617 nan 8.310 nan 0.000 0.508 245 N N 0.000 118.738 118.700 0.064 0.000 1.763 245 N HA 0.000 4.957 4.740 0.361 0.000 0.220 245 N CA 0.000 53.166 53.050 0.193 0.000 0.885 245 N CB 0.000 38.717 38.487 0.383 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667