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 2w6y_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIYI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKQGVRVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.070 176.094 -0.040 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 L N 3.712 124.882 121.223 -0.089 0.000 2.417 2 L HA 0.564 4.904 4.340 -0.001 0.000 0.268 2 L C 1.063 177.864 176.870 -0.115 0.000 1.158 2 L CA 0.805 55.459 54.840 -0.310 0.000 0.819 2 L CB 1.440 42.870 42.059 -1.049 0.000 1.112 2 L HN 0.931 nan 8.230 nan 0.000 0.458 3 S N 0.508 116.134 115.700 -0.124 0.000 2.614 3 S HA 0.151 4.621 4.470 -0.001 0.000 0.265 3 S C 0.963 175.628 174.600 0.109 0.000 1.303 3 S CA -0.297 57.908 58.200 0.008 0.000 1.000 3 S CB 0.985 64.176 63.200 -0.017 0.000 0.935 3 S HN 0.639 nan 8.310 nan 0.000 0.551 4 E N 1.898 122.210 120.200 0.187 0.000 2.085 4 E HA -0.052 4.298 4.350 -0.001 0.000 0.194 4 E C 2.010 178.718 176.600 0.181 0.000 0.994 4 E CA 1.957 58.507 56.400 0.250 0.000 0.801 4 E CB -1.169 28.627 29.700 0.160 0.000 0.743 4 E HN 0.857 nan 8.360 nan 0.000 0.453 5 G N 0.183 109.034 108.800 0.085 0.000 2.440 5 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.218 5 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.218 5 G C 1.444 176.357 174.900 0.022 0.000 1.154 5 G CA 0.907 46.033 45.100 0.043 0.000 0.767 5 G HN 0.384 nan 8.290 nan 0.000 0.552 6 E N -0.356 119.819 120.200 -0.042 0.000 2.051 6 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 6 E C 2.212 178.754 176.600 -0.096 0.000 0.991 6 E CA 0.873 57.191 56.400 -0.136 0.000 0.799 6 E CB -0.233 29.299 29.700 -0.280 0.000 0.748 6 E HN 0.716 nan 8.360 nan 0.000 0.449 7 W N 1.274 122.592 121.300 0.031 0.000 2.342 7 W HA -0.200 4.460 4.660 -0.000 0.000 0.297 7 W C 2.558 179.124 176.519 0.079 0.000 1.213 7 W CA 0.361 57.731 57.345 0.042 0.000 1.251 7 W CB 0.017 29.496 29.460 0.032 0.000 1.136 7 W HN 0.080 nan 8.180 nan 0.000 0.526 8 Q N 0.195 120.182 119.800 0.311 0.000 2.119 8 Q HA -0.129 4.210 4.340 -0.001 0.000 0.201 8 Q C 2.220 178.406 176.000 0.309 0.000 0.972 8 Q CA 1.232 57.223 55.803 0.313 0.000 0.847 8 Q CB -0.914 27.951 28.738 0.212 0.000 0.903 8 Q HN 0.463 nan 8.270 nan 0.000 0.433 9 L N -0.240 121.073 121.223 0.151 0.000 2.083 9 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 9 L C 2.411 179.406 176.870 0.208 0.000 1.083 9 L CA 0.757 55.669 54.840 0.120 0.000 0.752 9 L CB -0.554 41.519 42.059 0.024 0.000 0.899 9 L HN 0.024 nan 8.230 nan 0.000 0.433 10 V N 0.110 120.150 119.914 0.210 0.000 2.295 10 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 10 V C 2.335 178.613 176.094 0.305 0.000 1.049 10 V CA 1.679 64.133 62.300 0.256 0.000 1.024 10 V CB -0.351 31.612 31.823 0.234 0.000 0.648 10 V HN 0.351 nan 8.190 nan 0.000 0.447 11 L N -1.041 120.358 121.223 0.293 0.000 2.156 11 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 11 L C 2.494 179.459 176.870 0.158 0.000 1.095 11 L CA 1.346 56.318 54.840 0.220 0.000 0.770 11 L CB -0.707 41.438 42.059 0.144 0.000 0.914 11 L HN 0.395 nan 8.230 nan 0.000 0.439 12 H N -1.547 117.606 119.070 0.138 0.000 2.428 12 H HA -0.119 4.437 4.556 -0.001 0.000 0.296 12 H C 2.158 177.522 175.328 0.059 0.000 1.062 12 H CA 1.369 57.469 56.048 0.087 0.000 1.350 12 H CB 0.074 29.878 29.762 0.071 0.000 1.403 12 H HN 0.029 nan 8.280 nan 0.000 0.533 13 V N -0.321 119.721 119.914 0.213 0.000 2.591 13 V HA -0.165 3.955 4.120 -0.001 0.000 0.249 13 V C 1.897 177.959 176.094 -0.053 0.000 1.053 13 V CA 1.049 63.394 62.300 0.075 0.000 1.068 13 V CB -0.283 31.676 31.823 0.227 0.000 0.689 13 V HN 0.653 nan 8.190 nan 0.000 0.462 14 W N 0.428 121.678 121.300 -0.084 0.000 2.374 14 W HA -0.182 4.478 4.660 -0.001 0.000 0.288 14 W C 2.335 178.747 176.519 -0.178 0.000 1.218 14 W CA 1.562 58.827 57.345 -0.134 0.000 1.245 14 W CB -0.244 29.174 29.460 -0.071 0.000 1.126 14 W HN 0.424 nan 8.180 nan 0.000 0.545 15 A N 0.623 123.421 122.820 -0.036 0.000 1.978 15 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 15 A C 1.962 179.412 177.584 -0.223 0.000 1.170 15 A CA 1.670 53.637 52.037 -0.117 0.000 0.636 15 A CB -0.508 18.425 19.000 -0.111 0.000 0.810 15 A HN 0.073 nan 8.150 nan 0.000 0.448 16 K N -0.403 119.798 120.400 -0.332 0.000 2.076 16 K HA 0.041 4.361 4.320 -0.001 0.000 0.204 16 K C 1.953 178.227 176.600 -0.542 0.000 1.051 16 K CA 1.100 57.136 56.287 -0.419 0.000 0.949 16 K CB -1.135 30.935 32.500 -0.717 0.000 0.726 16 K HN 0.328 nan 8.250 nan 0.000 0.443 17 V N 2.301 121.686 119.914 -0.881 0.000 2.324 17 V HA -0.247 3.873 4.120 -0.001 0.000 0.250 17 V C 1.928 177.509 176.094 -0.855 0.000 1.060 17 V CA 1.877 63.353 62.300 -1.374 0.000 1.042 17 V CB -0.529 30.308 31.823 -1.643 0.000 0.650 17 V HN 0.402 nan 8.190 nan 0.000 0.450 18 E N -0.107 119.752 120.200 -0.568 0.000 2.478 18 E HA -0.030 4.320 4.350 -0.001 0.000 0.198 18 E C 2.185 178.685 176.600 -0.167 0.000 1.046 18 E CA 0.703 56.926 56.400 -0.295 0.000 0.870 18 E CB -0.221 29.375 29.700 -0.172 0.000 0.818 18 E HN 0.640 nan 8.360 nan 0.000 0.527 19 A N 1.593 124.321 122.820 -0.153 0.000 2.019 19 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 19 A C 1.100 178.677 177.584 -0.012 0.000 1.164 19 A CA 1.475 53.483 52.037 -0.049 0.000 0.644 19 A CB 0.196 19.196 19.000 -0.000 0.000 0.805 19 A HN 0.183 nan 8.150 nan 0.000 0.449 20 D N -2.189 118.210 120.400 -0.000 0.000 3.036 20 D HA 0.126 4.766 4.640 -0.001 0.000 0.244 20 D C 0.352 176.712 176.300 0.101 0.000 1.337 20 D CA 0.143 54.181 54.000 0.063 0.000 0.829 20 D CB 0.053 40.908 40.800 0.092 0.000 1.478 20 D HN -0.076 nan 8.370 nan 0.000 0.570 21 V N 2.266 122.165 119.914 -0.025 0.000 2.407 21 V HA -0.127 3.992 4.120 -0.001 0.000 0.248 21 V C 2.193 178.294 176.094 0.011 0.000 1.055 21 V CA 2.730 64.989 62.300 -0.068 0.000 1.049 21 V CB -0.346 31.424 31.823 -0.089 0.000 0.662 21 V HN 0.542 nan 8.190 nan 0.000 0.455 22 A N 0.060 122.892 122.820 0.019 0.000 1.883 22 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 22 A C 2.384 179.972 177.584 0.007 0.000 1.186 22 A CA 2.126 54.173 52.037 0.016 0.000 0.624 22 A CB -1.495 17.514 19.000 0.015 0.000 0.822 22 A HN 0.663 nan 8.150 nan 0.000 0.444 23 G N -1.486 107.318 108.800 0.006 0.000 2.402 23 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 23 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 23 G C 1.364 176.198 174.900 -0.109 0.000 1.162 23 G CA 1.277 46.342 45.100 -0.059 0.000 0.777 23 G HN 0.689 nan 8.290 nan 0.000 0.539 24 H N 0.241 119.242 119.070 -0.114 0.000 2.353 24 H HA 0.014 4.569 4.556 -0.001 0.000 0.300 24 H C 2.832 178.071 175.328 -0.149 0.000 1.090 24 H CA 1.430 57.390 56.048 -0.147 0.000 1.327 24 H CB -0.404 29.231 29.762 -0.211 0.000 1.383 24 H HN 0.349 nan 8.280 nan 0.000 0.508 25 G N 0.121 108.911 108.800 -0.017 0.000 2.440 25 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 25 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 25 G C 1.464 176.312 174.900 -0.087 0.000 1.154 25 G CA 0.790 45.833 45.100 -0.096 0.000 0.767 25 G HN 0.414 nan 8.290 nan 0.000 0.552 26 Q N 0.078 119.855 119.800 -0.039 0.000 2.061 26 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 26 Q C 2.288 178.258 176.000 -0.051 0.000 0.984 26 Q CA 1.490 57.278 55.803 -0.025 0.000 0.846 26 Q CB -0.141 28.575 28.738 -0.036 0.000 0.902 26 Q HN 0.325 nan 8.270 nan 0.000 0.421 27 D N 0.494 120.844 120.400 -0.083 0.000 2.117 27 D HA -0.129 4.511 4.640 -0.001 0.000 0.197 27 D C 1.817 178.070 176.300 -0.078 0.000 0.987 27 D CA 0.992 54.942 54.000 -0.083 0.000 0.829 27 D CB -0.143 40.585 40.800 -0.119 0.000 0.961 27 D HN 0.237 nan 8.370 nan 0.000 0.460 28 I N -0.169 120.335 120.570 -0.110 0.000 2.202 28 I HA -0.289 3.881 4.170 -0.001 0.000 0.242 28 I C 2.123 178.109 176.117 -0.219 0.000 1.091 28 I CA 0.865 62.077 61.300 -0.146 0.000 1.368 28 I CB -0.208 37.685 38.000 -0.179 0.000 1.058 28 I HN -0.015 nan 8.210 nan 0.000 0.410 29 Y N 0.896 121.010 120.300 -0.309 0.000 2.145 29 Y HA -0.209 4.340 4.550 -0.001 0.000 0.286 29 Y C 2.434 177.955 175.900 -0.632 0.000 1.145 29 Y CA 1.229 58.946 58.100 -0.640 0.000 1.148 29 Y CB -0.633 37.482 38.460 -0.575 0.000 0.981 29 Y HN 0.081 nan 8.280 nan 0.000 0.507 30 I N -0.648 119.852 120.570 -0.116 0.000 2.208 30 I HA -0.344 3.826 4.170 -0.001 0.000 0.245 30 I C 2.585 178.657 176.117 -0.074 0.000 1.097 30 I CA 1.551 62.821 61.300 -0.050 0.000 1.363 30 I CB -0.269 37.716 38.000 -0.024 0.000 1.051 30 I HN 0.030 nan 8.210 nan 0.000 0.413 31 R N 1.207 121.648 120.500 -0.098 0.000 2.081 31 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 31 R C 2.120 178.350 176.300 -0.117 0.000 1.131 31 R CA 1.628 57.662 56.100 -0.111 0.000 0.960 31 R CB -0.827 29.424 30.300 -0.082 0.000 0.856 31 R HN 0.274 nan 8.270 nan 0.000 0.436 32 L N -0.383 120.751 121.223 -0.148 0.000 2.017 32 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 32 L C 1.764 178.637 176.870 0.007 0.000 1.073 32 L CA 1.830 56.616 54.840 -0.089 0.000 0.745 32 L CB -0.682 41.260 42.059 -0.195 0.000 0.894 32 L HN 0.147 nan 8.230 nan 0.000 0.432 33 F N 0.335 120.294 119.950 0.014 0.000 2.325 33 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 33 F C 2.352 178.107 175.800 -0.074 0.000 1.090 33 F CA 1.302 59.282 58.000 -0.034 0.000 1.392 33 F CB -1.062 37.893 39.000 -0.075 0.000 1.053 33 F HN 0.306 nan 8.300 nan 0.000 0.521 34 K N -0.428 120.014 120.400 0.069 0.000 2.137 34 K HA 0.009 4.329 4.320 -0.001 0.000 0.202 34 K C 1.811 178.330 176.600 -0.135 0.000 1.052 34 K CA 1.635 57.904 56.287 -0.030 0.000 0.961 34 K CB -0.722 31.750 32.500 -0.047 0.000 0.741 34 K HN -0.085 nan 8.250 nan 0.000 0.452 35 S N 0.067 115.636 115.700 -0.218 0.000 2.406 35 S HA -0.003 4.467 4.470 -0.001 0.000 0.228 35 S C 0.058 174.160 174.600 -0.831 0.000 1.020 35 S CA 0.401 58.304 58.200 -0.496 0.000 0.965 35 S CB -0.253 62.636 63.200 -0.518 0.000 0.798 35 S HN 0.439 nan 8.310 nan 0.000 0.488 36 H N -0.519 118.418 119.070 -0.221 0.000 2.490 36 H HA 0.232 4.787 4.556 -0.001 0.000 0.230 36 H C -2.470 172.798 175.328 -0.100 0.000 1.417 36 H CA -1.483 54.382 56.048 -0.305 0.000 1.449 36 H CB 0.807 30.150 29.762 -0.700 0.000 1.649 36 H HN 0.137 nan 8.280 nan 0.000 0.519 37 P HA -0.212 nan 4.420 nan 0.000 0.218 37 P C 1.788 179.120 177.300 0.053 0.000 1.146 37 P CA 1.203 64.328 63.100 0.042 0.000 0.813 37 P CB 0.399 32.099 31.700 0.001 0.000 0.778 38 E N 0.075 120.312 120.200 0.061 0.000 2.209 38 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 38 E C 1.467 178.109 176.600 0.070 0.000 0.993 38 E CA 2.136 58.594 56.400 0.096 0.000 0.819 38 E CB -1.733 28.074 29.700 0.178 0.000 0.745 38 E HN 0.335 nan 8.360 nan 0.000 0.477 39 T N -0.234 114.306 114.554 -0.023 0.000 2.867 39 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 39 T C 1.979 176.884 174.700 0.341 0.000 1.057 39 T CA 1.024 63.129 62.100 0.008 0.000 1.136 39 T CB -0.402 68.525 68.868 0.099 0.000 0.874 39 T HN 0.132 nan 8.240 nan 0.000 0.466 40 L N 1.702 123.018 121.223 0.155 0.000 2.191 40 L HA 0.045 4.385 4.340 -0.001 0.000 0.212 40 L C 2.328 179.240 176.870 0.069 0.000 1.103 40 L CA 1.594 56.308 54.840 -0.210 0.000 0.769 40 L CB -0.796 40.885 42.059 -0.628 0.000 0.908 40 L HN 0.334 nan 8.230 nan 0.000 0.438 41 E N -0.819 119.442 120.200 0.101 0.000 2.265 41 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 41 E C 1.644 178.323 176.600 0.131 0.000 0.996 41 E CA 0.533 56.997 56.400 0.107 0.000 0.832 41 E CB -0.033 29.734 29.700 0.111 0.000 0.756 41 E HN 0.386 nan 8.360 nan 0.000 0.491 42 K N 0.199 120.702 120.400 0.171 0.000 2.365 42 K HA -0.008 4.311 4.320 -0.001 0.000 0.199 42 K C 0.036 176.545 176.600 -0.151 0.000 1.045 42 K CA 0.468 56.765 56.287 0.018 0.000 0.962 42 K CB 0.029 32.529 32.500 -0.001 0.000 0.759 42 K HN 0.082 nan 8.250 nan 0.000 0.469 43 F N 1.879 121.861 119.950 0.053 0.000 2.334 43 F HA 0.106 4.633 4.527 -0.001 0.000 0.365 43 F C 1.036 176.808 175.800 -0.047 0.000 1.124 43 F CA -0.679 57.341 58.000 0.032 0.000 1.166 43 F CB 0.896 39.982 39.000 0.144 0.000 1.355 43 F HN -0.128 nan 8.300 nan 0.000 0.532 44 D N 1.310 121.730 120.400 0.033 0.000 2.133 44 D HA -0.183 4.456 4.640 -0.001 0.000 0.195 44 D C 2.028 178.284 176.300 -0.074 0.000 0.997 44 D CA 1.519 55.509 54.000 -0.017 0.000 0.840 44 D CB 0.001 40.777 40.800 -0.041 0.000 0.947 44 D HN 0.485 nan 8.370 nan 0.000 0.452 45 R N -0.954 119.399 120.500 -0.246 0.000 2.236 45 R HA 0.035 4.374 4.340 -0.001 0.000 0.208 45 R C 0.916 176.924 176.300 -0.487 0.000 1.036 45 R CA 0.508 56.304 56.100 -0.505 0.000 1.001 45 R CB 0.116 29.883 30.300 -0.889 0.000 0.896 45 R HN 0.237 nan 8.270 nan 0.000 0.464 46 F N -0.008 120.018 119.950 0.125 0.000 2.767 46 F HA 0.157 4.683 4.527 -0.001 0.000 0.323 46 F C 1.620 177.281 175.800 -0.231 0.000 1.091 46 F CA -0.411 57.533 58.000 -0.093 0.000 1.192 46 F CB 0.157 38.982 39.000 -0.292 0.000 1.056 46 F HN -0.143 nan 8.300 nan 0.000 0.571 47 K N 0.958 121.405 120.400 0.077 0.000 2.442 47 K HA -0.159 4.161 4.320 -0.001 0.000 0.198 47 K C 1.543 178.124 176.600 -0.031 0.000 1.042 47 K CA 1.722 57.999 56.287 -0.017 0.000 0.958 47 K CB -0.769 31.757 32.500 0.044 0.000 0.766 47 K HN 0.425 nan 8.250 nan 0.000 0.474 48 H N 0.945 119.998 119.070 -0.029 0.000 2.547 48 H HA 0.127 4.682 4.556 -0.001 0.000 0.272 48 H C 0.405 175.716 175.328 -0.028 0.000 0.989 48 H CA -0.212 55.821 56.048 -0.024 0.000 1.214 48 H CB -0.475 29.278 29.762 -0.015 0.000 1.389 48 H HN 0.097 nan 8.280 nan 0.000 0.577 49 L N 2.103 122.955 121.223 -0.619 0.000 2.462 49 L HA 0.039 4.378 4.340 -0.001 0.000 0.272 49 L C 1.234 177.979 176.870 -0.208 0.000 1.166 49 L CA 0.158 54.743 54.840 -0.424 0.000 0.880 49 L CB 0.857 42.677 42.059 -0.399 0.000 1.142 49 L HN 0.142 nan 8.230 nan 0.000 0.473 50 K N 0.914 121.243 120.400 -0.119 0.000 2.308 50 K HA 0.098 4.418 4.320 -0.001 0.000 0.197 50 K C 0.456 177.023 176.600 -0.056 0.000 1.049 50 K CA 0.493 56.739 56.287 -0.069 0.000 0.991 50 K CB 0.548 33.028 32.500 -0.033 0.000 0.836 50 K HN 0.805 nan 8.250 nan 0.000 0.500 51 T N -2.824 111.698 114.554 -0.054 0.000 2.883 51 T HA 0.176 4.526 4.350 -0.001 0.000 0.296 51 T C 0.702 175.382 174.700 -0.033 0.000 1.117 51 T CA -0.911 61.168 62.100 -0.036 0.000 1.006 51 T CB 2.306 71.159 68.868 -0.026 0.000 1.191 51 T HN 0.072 nan 8.240 nan 0.000 0.508 52 E N 0.675 120.862 120.200 -0.021 0.000 2.118 52 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 52 E C 2.203 178.790 176.600 -0.022 0.000 0.992 52 E CA 1.527 57.917 56.400 -0.016 0.000 0.804 52 E CB -0.538 29.153 29.700 -0.015 0.000 0.741 52 E HN 0.759 nan 8.360 nan 0.000 0.458 53 A N 1.150 123.957 122.820 -0.022 0.000 1.883 53 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 53 A C 1.971 179.543 177.584 -0.021 0.000 1.186 53 A CA 1.852 53.877 52.037 -0.019 0.000 0.624 53 A CB -0.587 18.404 19.000 -0.015 0.000 0.822 53 A HN 0.392 nan 8.150 nan 0.000 0.444 54 E N -0.768 119.416 120.200 -0.027 0.000 2.072 54 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 54 E C 2.114 178.685 176.600 -0.049 0.000 0.985 54 E CA 1.385 57.766 56.400 -0.032 0.000 0.801 54 E CB -0.283 29.390 29.700 -0.045 0.000 0.750 54 E HN 0.683 nan 8.360 nan 0.000 0.452 55 M N 0.642 120.206 119.600 -0.059 0.000 2.080 55 M HA -0.189 4.290 4.480 -0.001 0.000 0.260 55 M C 2.349 178.615 176.300 -0.057 0.000 1.068 55 M CA 1.337 56.594 55.300 -0.070 0.000 1.109 55 M CB -0.160 32.424 32.600 -0.027 0.000 1.342 55 M HN -0.133 nan 8.290 nan 0.000 0.405 56 K N 0.809 121.187 120.400 -0.037 0.000 2.147 56 K HA -0.044 4.276 4.320 -0.001 0.000 0.205 56 K C 1.639 178.225 176.600 -0.024 0.000 1.049 56 K CA 1.639 57.907 56.287 -0.031 0.000 0.936 56 K CB -0.290 32.193 32.500 -0.028 0.000 0.722 56 K HN 0.291 nan 8.250 nan 0.000 0.446 57 A N -0.304 122.505 122.820 -0.017 0.000 2.169 57 A HA 0.082 4.402 4.320 -0.001 0.000 0.212 57 A C 0.892 178.482 177.584 0.009 0.000 1.153 57 A CA 0.468 52.504 52.037 -0.003 0.000 0.756 57 A CB -0.251 18.751 19.000 0.004 0.000 0.813 57 A HN 0.248 nan 8.150 nan 0.000 0.471 58 S N 0.099 115.797 115.700 -0.003 0.000 2.422 58 S HA 0.214 4.683 4.470 -0.001 0.000 0.283 58 S C 0.948 175.562 174.600 0.023 0.000 1.163 58 S CA -0.132 58.082 58.200 0.023 0.000 1.054 58 S CB 0.725 63.922 63.200 -0.005 0.000 0.967 58 S HN 0.450 nan 8.310 nan 0.000 0.499 59 E N 3.993 124.228 120.200 0.059 0.000 2.106 59 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 59 E C 0.991 177.646 176.600 0.091 0.000 0.984 59 E CA 1.776 58.213 56.400 0.060 0.000 0.806 59 E CB -0.038 29.699 29.700 0.062 0.000 0.750 59 E HN 0.747 nan 8.360 nan 0.000 0.458 60 D N -0.249 120.250 120.400 0.164 0.000 2.144 60 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 60 D C 1.855 178.281 176.300 0.210 0.000 0.978 60 D CA 0.617 54.787 54.000 0.283 0.000 0.833 60 D CB -0.246 40.811 40.800 0.428 0.000 0.961 60 D HN 0.206 nan 8.370 nan 0.000 0.470 61 L N 1.266 122.402 121.223 -0.145 0.000 2.046 61 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 61 L C 2.084 178.845 176.870 -0.182 0.000 1.077 61 L CA 1.713 56.158 54.840 -0.658 0.000 0.747 61 L CB -0.385 41.199 42.059 -0.792 0.000 0.896 61 L HN -0.141 nan 8.230 nan 0.000 0.432 62 K N -0.423 119.942 120.400 -0.058 0.000 2.032 62 K HA -0.238 4.082 4.320 -0.001 0.000 0.209 62 K C 2.140 178.774 176.600 0.056 0.000 1.048 62 K CA 1.815 58.109 56.287 0.011 0.000 0.927 62 K CB -0.071 32.437 32.500 0.013 0.000 0.712 62 K HN 0.301 nan 8.250 nan 0.000 0.441 63 K N 0.138 120.584 120.400 0.078 0.000 2.097 63 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 63 K C 2.372 179.062 176.600 0.149 0.000 1.049 63 K CA 1.107 57.459 56.287 0.109 0.000 0.933 63 K CB -0.027 32.547 32.500 0.124 0.000 0.717 63 K HN 0.157 nan 8.250 nan 0.000 0.442 64 Q N 0.252 120.165 119.800 0.189 0.000 2.079 64 Q HA -0.095 4.245 4.340 -0.001 0.000 0.200 64 Q C 2.183 178.361 176.000 0.296 0.000 0.974 64 Q CA 1.790 57.762 55.803 0.282 0.000 0.840 64 Q CB -0.386 28.558 28.738 0.343 0.000 0.898 64 Q HN 0.443 nan 8.270 nan 0.000 0.430 65 G N -0.193 108.768 108.800 0.269 0.000 2.422 65 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.218 65 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.218 65 G C 1.581 176.512 174.900 0.051 0.000 1.146 65 G CA 0.986 46.150 45.100 0.106 0.000 0.769 65 G HN 0.296 nan 8.290 nan 0.000 0.547 66 V N 0.651 120.612 119.914 0.078 0.000 2.343 66 V HA -0.170 3.950 4.120 -0.001 0.000 0.247 66 V C 2.943 179.090 176.094 0.089 0.000 1.051 66 V CA 1.852 64.192 62.300 0.066 0.000 1.036 66 V CB -0.442 31.419 31.823 0.063 0.000 0.654 66 V HN 0.316 nan 8.190 nan 0.000 0.451 67 R N -0.351 120.221 120.500 0.120 0.000 2.083 67 R HA -0.137 4.203 4.340 -0.001 0.000 0.237 67 R C 2.275 178.653 176.300 0.130 0.000 1.137 67 R CA 1.634 57.814 56.100 0.134 0.000 0.951 67 R CB -0.732 29.672 30.300 0.173 0.000 0.851 67 R HN 0.425 nan 8.270 nan 0.000 0.434 68 V N 1.826 121.821 119.914 0.136 0.000 2.255 68 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 68 V C 2.424 178.561 176.094 0.072 0.000 1.051 68 V CA 1.765 64.127 62.300 0.103 0.000 1.018 68 V CB -0.463 31.394 31.823 0.056 0.000 0.641 68 V HN 0.293 nan 8.190 nan 0.000 0.445 69 L N -0.490 120.784 121.223 0.085 0.000 2.141 69 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 69 L C 2.545 179.570 176.870 0.257 0.000 1.094 69 L CA 1.617 56.578 54.840 0.203 0.000 0.763 69 L CB -0.902 41.236 42.059 0.131 0.000 0.908 69 L HN 0.384 nan 8.230 nan 0.000 0.437 70 T N -0.082 114.563 114.554 0.152 0.000 2.812 70 T HA -0.063 4.287 4.350 -0.001 0.000 0.264 70 T C 2.074 176.817 174.700 0.072 0.000 1.042 70 T CA 1.137 63.317 62.100 0.132 0.000 1.140 70 T CB -0.094 68.831 68.868 0.095 0.000 0.870 70 T HN 0.410 nan 8.240 nan 0.000 0.445 71 A N 1.446 124.298 122.820 0.053 0.000 1.902 71 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 71 A C 2.231 179.767 177.584 -0.081 0.000 1.181 71 A CA 1.252 53.297 52.037 0.012 0.000 0.623 71 A CB -0.812 18.215 19.000 0.046 0.000 0.818 71 A HN 0.396 nan 8.150 nan 0.000 0.443 72 L N 0.145 121.290 121.223 -0.130 0.000 2.046 72 L HA 0.002 4.342 4.340 -0.001 0.000 0.208 72 L C 2.400 178.991 176.870 -0.465 0.000 1.077 72 L CA 2.292 56.924 54.840 -0.347 0.000 0.747 72 L CB -1.111 40.731 42.059 -0.360 0.000 0.896 72 L HN 0.301 nan 8.230 nan 0.000 0.432 73 G N -0.977 107.612 108.800 -0.352 0.000 2.440 73 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 73 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 73 G C 1.606 176.325 174.900 -0.301 0.000 1.154 73 G CA 0.880 45.673 45.100 -0.513 0.000 0.767 73 G HN 0.641 nan 8.290 nan 0.000 0.552 74 A N 0.586 123.319 122.820 -0.145 0.000 1.933 74 A HA 0.057 4.377 4.320 -0.001 0.000 0.218 74 A C 2.404 179.916 177.584 -0.120 0.000 1.175 74 A CA 1.283 53.262 52.037 -0.097 0.000 0.628 74 A CB -0.330 18.648 19.000 -0.038 0.000 0.814 74 A HN 0.387 nan 8.150 nan 0.000 0.444 75 I N -0.312 120.170 120.570 -0.147 0.000 2.179 75 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 75 I C 2.353 178.398 176.117 -0.121 0.000 1.088 75 I CA 1.201 62.441 61.300 -0.099 0.000 1.357 75 I CB -0.317 37.590 38.000 -0.154 0.000 1.051 75 I HN 0.292 nan 8.210 nan 0.000 0.409 76 L N 0.332 121.405 121.223 -0.249 0.000 2.079 76 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 76 L C 2.391 179.102 176.870 -0.265 0.000 1.081 76 L CA 1.495 56.210 54.840 -0.208 0.000 0.752 76 L CB -0.610 41.222 42.059 -0.379 0.000 0.896 76 L HN 0.185 nan 8.230 nan 0.000 0.433 77 K N -0.280 119.974 120.400 -0.243 0.000 2.283 77 K HA -0.105 4.214 4.320 -0.001 0.000 0.202 77 K C 1.834 178.286 176.600 -0.246 0.000 1.048 77 K CA 0.607 56.771 56.287 -0.205 0.000 0.948 77 K CB 0.061 32.481 32.500 -0.133 0.000 0.742 77 K HN 0.087 nan 8.250 nan 0.000 0.458 78 K N 1.008 121.265 120.400 -0.239 0.000 2.432 78 K HA -0.006 4.314 4.320 -0.001 0.000 0.196 78 K C -0.019 176.338 176.600 -0.405 0.000 1.038 78 K CA 0.435 56.593 56.287 -0.215 0.000 0.986 78 K CB 0.075 32.528 32.500 -0.077 0.000 0.782 78 K HN 0.113 nan 8.250 nan 0.000 0.485 79 K N -0.042 119.839 120.400 -0.865 0.000 3.156 79 K HA -0.256 4.063 4.320 -0.001 0.000 0.266 79 K C 0.665 176.623 176.600 -1.070 0.000 0.966 79 K CA 0.331 55.455 56.287 -1.938 0.000 0.719 79 K CB -1.943 29.615 32.500 -1.569 0.000 1.333 79 K HN 0.509 nan 8.250 nan 0.000 0.468 80 G N -0.372 108.068 108.800 -0.601 0.000 2.234 80 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.235 80 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.235 80 G C -0.074 174.341 174.900 -0.808 0.000 0.997 80 G CA 0.347 45.176 45.100 -0.452 0.000 0.623 80 G HN 0.587 nan 8.290 nan 0.000 0.514 81 H N 1.285 120.109 119.070 -0.410 0.000 2.640 81 H HA 0.431 4.987 4.556 0.000 0.000 0.220 81 H C 1.327 176.551 175.328 -0.174 0.000 1.852 81 H CA 0.441 56.324 56.048 -0.275 0.000 1.275 81 H CB -0.467 29.184 29.762 -0.185 0.000 1.675 81 H HN 0.766 nan 8.280 nan 0.000 0.523 82 H N -1.124 117.956 119.070 0.017 0.000 2.512 82 H HA 0.229 4.785 4.556 -0.001 0.000 0.276 82 H C 0.574 175.919 175.328 0.029 0.000 1.126 82 H CA -0.142 55.916 56.048 0.017 0.000 1.060 82 H CB 0.451 30.226 29.762 0.021 0.000 1.646 82 H HN 0.429 nan 8.280 nan 0.000 0.571 83 E N 1.678 121.993 120.200 0.191 0.000 2.058 83 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 83 E C 2.323 178.987 176.600 0.107 0.000 0.997 83 E CA 1.464 57.952 56.400 0.147 0.000 0.801 83 E CB 0.107 29.856 29.700 0.082 0.000 0.746 83 E HN 0.594 nan 8.360 nan 0.000 0.450 84 A N 1.225 124.097 122.820 0.086 0.000 1.902 84 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 84 A C 1.935 179.560 177.584 0.068 0.000 1.181 84 A CA 1.634 53.709 52.037 0.064 0.000 0.623 84 A CB -0.364 18.664 19.000 0.048 0.000 0.818 84 A HN 0.086 nan 8.150 nan 0.000 0.443 85 E N -0.508 119.740 120.200 0.081 0.000 2.106 85 E HA -0.080 4.270 4.350 -0.001 0.000 0.192 85 E C 1.711 178.352 176.600 0.069 0.000 0.984 85 E CA 0.684 57.127 56.400 0.071 0.000 0.806 85 E CB -0.236 29.505 29.700 0.068 0.000 0.750 85 E HN 0.421 nan 8.360 nan 0.000 0.458 86 L N 0.839 122.101 121.223 0.067 0.000 2.217 86 L HA -0.078 4.261 4.340 -0.001 0.000 0.211 86 L C 1.701 178.596 176.870 0.042 0.000 1.107 86 L CA 1.463 56.321 54.840 0.030 0.000 0.783 86 L CB -0.294 41.749 42.059 -0.027 0.000 0.919 86 L HN -0.001 nan 8.230 nan 0.000 0.442 87 K N -0.044 120.390 120.400 0.057 0.000 1.987 87 K HA -0.167 4.153 4.320 -0.001 0.000 0.216 87 K C -0.387 176.258 176.600 0.074 0.000 1.051 87 K CA 1.983 58.306 56.287 0.060 0.000 0.942 87 K CB -1.372 31.160 32.500 0.054 0.000 0.722 87 K HN 0.306 nan 8.250 nan 0.000 0.444 88 P HA -0.157 nan 4.420 nan 0.000 0.219 88 P C 1.443 178.827 177.300 0.139 0.000 1.150 88 P CA 1.037 64.193 63.100 0.093 0.000 0.814 88 P CB 0.089 31.842 31.700 0.088 0.000 0.787 89 L N 0.348 121.656 121.223 0.143 0.000 2.027 89 L HA -0.043 4.296 4.340 -0.001 0.000 0.206 89 L C 2.604 179.610 176.870 0.227 0.000 1.074 89 L CA 2.037 56.988 54.840 0.185 0.000 0.745 89 L CB -1.580 40.534 42.059 0.092 0.000 0.898 89 L HN -0.096 nan 8.230 nan 0.000 0.433 90 A N -1.244 121.665 122.820 0.149 0.000 1.902 90 A HA -0.296 4.024 4.320 -0.001 0.000 0.217 90 A C 2.312 180.063 177.584 0.278 0.000 1.181 90 A CA 1.918 54.096 52.037 0.236 0.000 0.623 90 A CB -0.708 18.373 19.000 0.135 0.000 0.818 90 A HN 0.637 nan 8.150 nan 0.000 0.443 91 Q N 0.248 120.144 119.800 0.160 0.000 2.046 91 Q HA -0.175 4.164 4.340 -0.001 0.000 0.200 91 Q C 2.309 178.322 176.000 0.023 0.000 0.975 91 Q CA 2.327 58.177 55.803 0.079 0.000 0.836 91 Q CB -0.201 28.565 28.738 0.046 0.000 0.896 91 Q HN 0.793 nan 8.270 nan 0.000 0.428 92 S N -0.736 115.007 115.700 0.072 0.000 2.368 92 S HA -0.181 4.289 4.470 -0.001 0.000 0.224 92 S C 1.551 176.041 174.600 -0.184 0.000 1.029 92 S CA 1.365 59.508 58.200 -0.094 0.000 0.988 92 S CB -0.586 62.622 63.200 0.013 0.000 0.838 92 S HN 0.520 nan 8.310 nan 0.000 0.462 93 H N 1.722 120.837 119.070 0.075 0.000 2.462 93 H HA 0.431 4.987 4.556 -0.001 0.000 0.292 93 H C 2.402 177.655 175.328 -0.126 0.000 1.049 93 H CA 0.976 57.122 56.048 0.163 0.000 1.334 93 H CB -0.509 29.468 29.762 0.357 0.000 1.404 93 H HN 0.579 nan 8.280 nan 0.000 0.544 94 A N -0.377 122.343 122.820 -0.166 0.000 1.872 94 A HA -0.099 4.221 4.320 -0.001 0.000 0.214 94 A C 2.161 179.274 177.584 -0.785 0.000 1.187 94 A CA 1.973 53.533 52.037 -0.796 0.000 0.614 94 A CB -0.439 18.273 19.000 -0.479 0.000 0.826 94 A HN 0.407 nan 8.150 nan 0.000 0.442 95 T N -1.554 112.745 114.554 -0.425 0.000 3.042 95 T HA 0.094 4.444 4.350 -0.001 0.000 0.245 95 T C 1.917 176.423 174.700 -0.323 0.000 1.029 95 T CA 1.096 62.989 62.100 -0.345 0.000 1.120 95 T CB 0.157 68.898 68.868 -0.212 0.000 0.917 95 T HN 0.468 nan 8.240 nan 0.000 0.467 96 K N 0.252 120.422 120.400 -0.384 0.000 2.063 96 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 96 K C 2.101 178.471 176.600 -0.384 0.000 1.039 96 K CA 0.680 56.713 56.287 -0.424 0.000 0.957 96 K CB 0.080 32.214 32.500 -0.610 0.000 0.764 96 K HN 0.270 nan 8.250 nan 0.000 0.447 97 H N 0.771 119.689 119.070 -0.253 0.000 2.482 97 H HA 0.144 4.699 4.556 -0.001 0.000 0.286 97 H C -0.033 175.156 175.328 -0.232 0.000 1.017 97 H CA 0.616 56.506 56.048 -0.263 0.000 1.322 97 H CB 0.193 29.727 29.762 -0.380 0.000 1.426 97 H HN 0.142 nan 8.280 nan 0.000 0.546 98 K N 0.760 121.021 120.400 -0.233 0.000 3.585 98 K HA -0.112 4.207 4.320 -0.001 0.000 0.275 98 K C -1.034 175.509 176.600 -0.095 0.000 1.026 98 K CA 0.048 56.124 56.287 -0.351 0.000 0.800 98 K CB -1.098 31.249 32.500 -0.255 0.000 1.401 98 K HN 0.136 nan 8.250 nan 0.000 0.453 99 I N 1.904 122.492 120.570 0.030 0.000 2.330 99 I HA 0.233 4.403 4.170 -0.001 0.000 0.286 99 I C -1.741 174.564 176.117 0.313 0.000 1.025 99 I CA -2.781 58.654 61.300 0.225 0.000 1.197 99 I CB 0.329 38.575 38.000 0.410 0.000 1.358 99 I HN 0.025 nan 8.210 nan 0.000 0.467 100 P HA 0.186 nan 4.420 nan 0.000 0.272 100 P C 1.306 178.652 177.300 0.076 0.000 1.230 100 P CA -0.385 62.717 63.100 0.003 0.000 0.788 100 P CB 1.350 32.865 31.700 -0.308 0.000 0.949 101 I N 1.053 121.663 120.570 0.067 0.000 2.264 101 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 101 I C 2.210 178.270 176.117 -0.094 0.000 1.111 101 I CA 1.792 63.086 61.300 -0.011 0.000 1.382 101 I CB -1.177 36.783 38.000 -0.067 0.000 1.060 101 I HN 0.572 nan 8.210 nan 0.000 0.418 102 K N 0.323 120.618 120.400 -0.175 0.000 2.113 102 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 102 K C 2.217 178.492 176.600 -0.543 0.000 1.047 102 K CA 1.644 57.713 56.287 -0.363 0.000 0.928 102 K CB -0.135 32.166 32.500 -0.331 0.000 0.716 102 K HN 0.151 nan 8.250 nan 0.000 0.446 103 Y N 0.827 120.899 120.300 -0.379 0.000 2.314 103 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 103 Y C 1.937 177.834 175.900 -0.006 0.000 1.129 103 Y CA 0.487 58.488 58.100 -0.164 0.000 1.201 103 Y CB -0.389 38.154 38.460 0.138 0.000 0.999 103 Y HN 0.028 nan 8.280 nan 0.000 0.541 104 L N -0.465 120.856 121.223 0.162 0.000 2.141 104 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 104 L C 2.129 179.061 176.870 0.103 0.000 1.094 104 L CA 1.266 56.200 54.840 0.157 0.000 0.763 104 L CB -0.483 41.632 42.059 0.093 0.000 0.908 104 L HN 0.186 nan 8.230 nan 0.000 0.437 105 E N -0.087 120.101 120.200 -0.021 0.000 2.051 105 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 105 E C 2.166 178.831 176.600 0.108 0.000 0.991 105 E CA 1.206 57.599 56.400 -0.012 0.000 0.799 105 E CB -0.104 29.524 29.700 -0.120 0.000 0.748 105 E HN 0.288 nan 8.360 nan 0.000 0.449 106 F N 0.788 120.733 119.950 -0.009 0.000 2.095 106 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 106 F C 2.321 178.135 175.800 0.024 0.000 1.104 106 F CA 0.711 58.639 58.000 -0.120 0.000 1.232 106 F CB -0.822 37.976 39.000 -0.337 0.000 0.987 106 F HN 0.042 nan 8.300 nan 0.000 0.475 107 I N -0.871 119.859 120.570 0.267 0.000 2.394 107 I HA -0.264 3.905 4.170 -0.001 0.000 0.251 107 I C 2.250 178.453 176.117 0.144 0.000 1.136 107 I CA 0.917 62.324 61.300 0.178 0.000 1.425 107 I CB -0.209 37.896 38.000 0.175 0.000 1.079 107 I HN 0.012 nan 8.210 nan 0.000 0.425 108 S N 0.628 116.425 115.700 0.162 0.000 2.368 108 S HA -0.232 4.238 4.470 -0.001 0.000 0.225 108 S C 1.698 176.393 174.600 0.158 0.000 1.030 108 S CA 1.591 59.880 58.200 0.149 0.000 0.999 108 S CB -0.307 62.983 63.200 0.149 0.000 0.844 108 S HN 0.523 nan 8.310 nan 0.000 0.459 109 E N 1.363 121.671 120.200 0.179 0.000 2.085 109 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 109 E C 2.340 179.044 176.600 0.172 0.000 0.994 109 E CA 1.086 57.598 56.400 0.186 0.000 0.801 109 E CB -0.278 29.557 29.700 0.224 0.000 0.743 109 E HN 0.522 nan 8.360 nan 0.000 0.453 110 A N 1.006 123.912 122.820 0.143 0.000 1.898 110 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 110 A C 2.185 179.829 177.584 0.101 0.000 1.181 110 A CA 1.062 53.156 52.037 0.096 0.000 0.620 110 A CB -0.564 18.455 19.000 0.032 0.000 0.819 110 A HN 0.136 nan 8.150 nan 0.000 0.442 111 I N -0.317 120.304 120.570 0.085 0.000 2.127 111 I HA -0.285 3.885 4.170 -0.001 0.000 0.241 111 I C 2.332 178.486 176.117 0.062 0.000 1.075 111 I CA 1.508 62.849 61.300 0.069 0.000 1.334 111 I CB -0.331 37.732 38.000 0.105 0.000 1.040 111 I HN 0.306 nan 8.210 nan 0.000 0.405 112 I N -0.192 120.462 120.570 0.140 0.000 2.208 112 I HA -0.366 3.804 4.170 -0.001 0.000 0.245 112 I C 2.727 178.951 176.117 0.179 0.000 1.097 112 I CA 1.473 62.897 61.300 0.206 0.000 1.363 112 I CB -0.700 37.480 38.000 0.300 0.000 1.051 112 I HN 0.394 nan 8.210 nan 0.000 0.413 113 H N 0.871 119.993 119.070 0.088 0.000 2.321 113 H HA -0.141 4.415 4.556 -0.001 0.000 0.300 113 H C 2.283 177.644 175.328 0.055 0.000 1.087 113 H CA 2.118 58.214 56.048 0.080 0.000 1.319 113 H CB 0.058 29.846 29.762 0.043 0.000 1.379 113 H HN 0.133 nan 8.280 nan 0.000 0.501 114 V N 1.504 121.441 119.914 0.038 0.000 2.358 114 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 114 V C 3.048 179.043 176.094 -0.165 0.000 1.047 114 V CA 1.389 63.646 62.300 -0.071 0.000 1.035 114 V CB -0.547 31.265 31.823 -0.019 0.000 0.658 114 V HN 0.327 nan 8.190 nan 0.000 0.452 115 L N -0.453 120.624 121.223 -0.243 0.000 2.046 115 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 115 L C 2.582 179.218 176.870 -0.390 0.000 1.077 115 L CA 2.131 56.688 54.840 -0.471 0.000 0.747 115 L CB -0.871 40.493 42.059 -1.157 0.000 0.896 115 L HN 0.471 nan 8.230 nan 0.000 0.432 116 H N -0.664 118.243 119.070 -0.271 0.000 2.352 116 H HA -0.187 4.369 4.556 0.000 0.000 0.299 116 H C 2.532 177.828 175.328 -0.054 0.000 1.097 116 H CA 1.918 58.027 56.048 0.101 0.000 1.311 116 H CB 0.132 29.992 29.762 0.162 0.000 1.377 116 H HN 0.170 nan 8.280 nan 0.000 0.504 117 S N -0.450 115.130 115.700 -0.199 0.000 2.357 117 S HA -0.068 4.402 4.470 -0.001 0.000 0.221 117 S C 2.176 176.610 174.600 -0.276 0.000 1.031 117 S CA 1.137 59.181 58.200 -0.259 0.000 0.982 117 S CB -0.082 62.950 63.200 -0.281 0.000 0.853 117 S HN 0.501 nan 8.310 nan 0.000 0.458 118 R N -0.712 119.592 120.500 -0.328 0.000 2.127 118 R HA 0.112 4.452 4.340 -0.001 0.000 0.217 118 R C 0.393 176.311 176.300 -0.637 0.000 1.074 118 R CA 0.824 56.612 56.100 -0.520 0.000 0.991 118 R CB 0.007 29.887 30.300 -0.701 0.000 0.895 118 R HN 0.452 nan 8.270 nan 0.000 0.450 119 H N -0.222 118.790 119.070 -0.096 0.000 2.551 119 H HA 0.184 4.740 4.556 -0.001 0.000 0.238 119 H C -1.900 173.443 175.328 0.025 0.000 1.345 119 H CA -1.877 54.154 56.048 -0.029 0.000 1.105 119 H CB 1.001 30.748 29.762 -0.025 0.000 1.805 119 H HN 0.106 nan 8.280 nan 0.000 0.553 120 P HA -0.095 nan 4.420 nan 0.000 0.222 120 P C 1.725 179.068 177.300 0.070 0.000 1.147 120 P CA 0.957 64.067 63.100 0.017 0.000 0.790 120 P CB 0.042 31.700 31.700 -0.070 0.000 0.780 121 G N -0.237 108.615 108.800 0.088 0.000 2.471 121 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.219 121 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.219 121 G C 1.021 175.982 174.900 0.103 0.000 1.125 121 G CA 0.580 45.729 45.100 0.082 0.000 0.775 121 G HN 0.235 nan 8.290 nan 0.000 0.548 122 D N -1.483 119.014 120.400 0.162 0.000 2.556 122 D HA 0.144 4.784 4.640 -0.001 0.000 0.237 122 D C -0.723 175.753 176.300 0.294 0.000 1.296 122 D CA -0.367 53.737 54.000 0.174 0.000 0.807 122 D CB 0.667 41.550 40.800 0.137 0.000 1.084 122 D HN 0.214 nan 8.370 nan 0.000 0.510 123 F N 1.373 121.362 119.950 0.064 0.000 2.619 123 F HA 0.344 4.870 4.527 -0.001 0.000 0.382 123 F C 0.846 176.683 175.800 0.063 0.000 1.466 123 F CA -0.642 57.404 58.000 0.075 0.000 1.137 123 F CB 0.633 39.697 39.000 0.106 0.000 1.205 123 F HN -0.192 nan 8.300 nan 0.000 0.525 124 G N 0.377 109.176 108.800 -0.001 0.000 2.570 124 G HA2 0.332 4.292 3.960 -0.001 0.000 0.276 124 G HA3 0.332 4.292 3.960 -0.001 0.000 0.276 124 G C 1.143 175.956 174.900 -0.145 0.000 1.346 124 G CA 0.071 45.147 45.100 -0.041 0.000 1.034 124 G HN 0.459 nan 8.290 nan 0.000 0.512 125 A N -0.716 122.050 122.820 -0.090 0.000 1.877 125 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 125 A C 2.040 179.532 177.584 -0.152 0.000 1.186 125 A CA 2.287 54.259 52.037 -0.109 0.000 0.620 125 A CB -0.531 18.436 19.000 -0.056 0.000 0.822 125 A HN 0.523 nan 8.150 nan 0.000 0.443 126 D N 0.018 120.344 120.400 -0.123 0.000 2.117 126 D HA -0.041 4.599 4.640 -0.001 0.000 0.197 126 D C 2.248 178.449 176.300 -0.166 0.000 0.987 126 D CA 1.560 55.488 54.000 -0.120 0.000 0.829 126 D CB -0.478 40.271 40.800 -0.084 0.000 0.961 126 D HN 0.419 nan 8.370 nan 0.000 0.460 127 A N 0.703 123.402 122.820 -0.203 0.000 1.902 127 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 127 A C 2.148 179.438 177.584 -0.490 0.000 1.181 127 A CA 1.838 53.732 52.037 -0.238 0.000 0.623 127 A CB -0.731 18.181 19.000 -0.147 0.000 0.818 127 A HN 0.258 nan 8.150 nan 0.000 0.443 128 Q N -0.595 118.705 119.800 -0.833 0.000 2.084 128 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 128 Q C 2.023 177.839 176.000 -0.308 0.000 0.978 128 Q CA 1.673 56.925 55.803 -0.920 0.000 0.844 128 Q CB -0.543 27.767 28.738 -0.714 0.000 0.898 128 Q HN 0.575 nan 8.270 nan 0.000 0.426 129 G N 0.217 108.882 108.800 -0.224 0.000 2.418 129 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 129 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 129 G C 1.439 176.267 174.900 -0.121 0.000 1.158 129 G CA 0.867 45.890 45.100 -0.130 0.000 0.771 129 G HN 0.502 nan 8.290 nan 0.000 0.545 130 A N 0.299 123.035 122.820 -0.140 0.000 1.877 130 A HA 0.008 4.328 4.320 -0.001 0.000 0.216 130 A C 2.326 179.842 177.584 -0.114 0.000 1.186 130 A CA 2.272 54.220 52.037 -0.148 0.000 0.620 130 A CB -0.384 18.540 19.000 -0.127 0.000 0.822 130 A HN 0.397 nan 8.150 nan 0.000 0.443 131 M N 0.579 120.171 119.600 -0.012 0.000 2.117 131 M HA -0.136 4.343 4.480 -0.001 0.000 0.262 131 M C 1.702 178.046 176.300 0.073 0.000 1.065 131 M CA 2.254 57.621 55.300 0.112 0.000 1.114 131 M CB -0.803 32.031 32.600 0.389 0.000 1.361 131 M HN 0.507 nan 8.290 nan 0.000 0.408 132 N N 0.089 118.818 118.700 0.049 0.000 2.104 132 N HA -0.224 4.515 4.740 -0.001 0.000 0.190 132 N C 1.711 177.220 175.510 -0.002 0.000 1.024 132 N CA 1.922 54.997 53.050 0.042 0.000 0.853 132 N CB -0.245 38.256 38.487 0.024 0.000 1.008 132 N HN 0.494 nan 8.380 nan 0.000 0.424 133 K N -0.445 119.917 120.400 -0.063 0.000 2.063 133 K HA -0.074 4.246 4.320 -0.001 0.000 0.208 133 K C 1.873 178.408 176.600 -0.110 0.000 1.048 133 K CA 1.331 57.556 56.287 -0.104 0.000 0.928 133 K CB -0.300 32.092 32.500 -0.180 0.000 0.713 133 K HN 0.284 nan 8.250 nan 0.000 0.442 134 A N 0.936 123.666 122.820 -0.150 0.000 1.902 134 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 134 A C 2.067 179.695 177.584 0.074 0.000 1.181 134 A CA 1.263 53.241 52.037 -0.098 0.000 0.623 134 A CB -0.560 18.375 19.000 -0.108 0.000 0.818 134 A HN 0.293 nan 8.150 nan 0.000 0.443 135 L N -0.881 120.384 121.223 0.069 0.000 2.093 135 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 135 L C 2.541 179.513 176.870 0.169 0.000 1.085 135 L CA 1.305 56.229 54.840 0.141 0.000 0.755 135 L CB -0.601 41.528 42.059 0.117 0.000 0.904 135 L HN 0.467 nan 8.230 nan 0.000 0.435 136 E N 0.167 120.419 120.200 0.087 0.000 2.077 136 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 136 E C 2.106 178.736 176.600 0.049 0.000 0.989 136 E CA 1.168 57.597 56.400 0.049 0.000 0.800 136 E CB -0.130 29.579 29.700 0.015 0.000 0.746 136 E HN 0.242 nan 8.360 nan 0.000 0.452 137 L N 0.661 121.932 121.223 0.080 0.000 2.017 137 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 137 L C 2.113 179.069 176.870 0.145 0.000 1.073 137 L CA 1.555 56.466 54.840 0.117 0.000 0.745 137 L CB -0.659 41.504 42.059 0.174 0.000 0.894 137 L HN 0.090 nan 8.230 nan 0.000 0.432 138 F N 0.679 120.636 119.950 0.012 0.000 2.065 138 F HA -0.255 4.272 4.527 0.000 0.000 0.298 138 F C 2.555 178.275 175.800 -0.133 0.000 1.112 138 F CA 2.013 59.944 58.000 -0.114 0.000 1.212 138 F CB -0.396 38.534 39.000 -0.117 0.000 0.975 138 F HN 0.036 nan 8.300 nan 0.000 0.476 139 R N 0.267 120.623 120.500 -0.240 0.000 2.092 139 R HA -0.156 4.184 4.340 -0.001 0.000 0.231 139 R C 2.396 178.514 176.300 -0.303 0.000 1.119 139 R CA 1.484 57.363 56.100 -0.369 0.000 0.970 139 R CB -0.489 29.729 30.300 -0.137 0.000 0.864 139 R HN 0.344 nan 8.270 nan 0.000 0.440 140 K N 0.971 121.273 120.400 -0.164 0.000 2.026 140 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 140 K C 1.152 177.663 176.600 -0.148 0.000 1.048 140 K CA 1.988 58.203 56.287 -0.121 0.000 0.929 140 K CB 0.051 32.521 32.500 -0.050 0.000 0.713 140 K HN 0.000 nan 8.250 nan 0.000 0.439 141 D N 0.701 121.013 120.400 -0.147 0.000 2.149 141 D HA -0.097 4.543 4.640 -0.001 0.000 0.201 141 D C 1.946 178.098 176.300 -0.246 0.000 0.972 141 D CA 0.650 54.579 54.000 -0.117 0.000 0.835 141 D CB -0.007 40.812 40.800 0.032 0.000 0.966 141 D HN 0.180 nan 8.370 nan 0.000 0.476 142 I N 1.309 121.596 120.570 -0.471 0.000 2.179 142 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 142 I C 2.419 178.171 176.117 -0.609 0.000 1.088 142 I CA 0.820 61.742 61.300 -0.630 0.000 1.357 142 I CB -1.176 36.244 38.000 -0.967 0.000 1.051 142 I HN -0.101 nan 8.210 nan 0.000 0.409 143 A N 0.896 123.427 122.820 -0.482 0.000 1.908 143 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 143 A C 2.571 180.089 177.584 -0.111 0.000 1.181 143 A CA 2.208 54.072 52.037 -0.289 0.000 0.627 143 A CB -0.810 18.078 19.000 -0.187 0.000 0.818 143 A HN 0.438 nan 8.150 nan 0.000 0.445 144 A N -0.522 122.235 122.820 -0.106 0.000 1.933 144 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 144 A C 2.081 179.666 177.584 0.002 0.000 1.175 144 A CA 2.330 54.344 52.037 -0.038 0.000 0.628 144 A CB -0.367 18.611 19.000 -0.036 0.000 0.814 144 A HN 0.431 nan 8.150 nan 0.000 0.444 145 K N -1.193 119.197 120.400 -0.017 0.000 2.057 145 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 145 K C 1.701 178.407 176.600 0.176 0.000 1.050 145 K CA 1.198 57.514 56.287 0.049 0.000 0.935 145 K CB -0.623 31.888 32.500 0.017 0.000 0.715 145 K HN 0.424 nan 8.250 nan 0.000 0.439 146 Y N 1.379 121.688 120.300 0.015 0.000 2.102 146 Y HA -0.260 4.289 4.550 -0.002 0.000 0.280 146 Y C 2.252 178.182 175.900 0.051 0.000 1.178 146 Y CA 1.645 59.790 58.100 0.076 0.000 1.146 146 Y CB -0.729 37.767 38.460 0.060 0.000 0.968 146 Y HN 0.163 nan 8.280 nan 0.000 0.504 147 K N 0.414 120.921 120.400 0.178 0.000 2.026 147 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 147 K C 1.911 178.550 176.600 0.065 0.000 1.048 147 K CA 1.858 58.192 56.287 0.078 0.000 0.929 147 K CB -0.145 32.377 32.500 0.036 0.000 0.713 147 K HN 0.366 nan 8.250 nan 0.000 0.439 148 E N 0.404 120.645 120.200 0.068 0.000 2.118 148 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 148 E C 1.857 178.490 176.600 0.055 0.000 0.992 148 E CA 1.200 57.631 56.400 0.051 0.000 0.804 148 E CB -0.034 29.694 29.700 0.047 0.000 0.741 148 E HN 0.326 nan 8.360 nan 0.000 0.458 149 L N -0.768 120.504 121.223 0.081 0.000 2.554 149 L HA 0.099 4.438 4.340 -0.001 0.000 0.226 149 L C 1.352 178.253 176.870 0.051 0.000 1.137 149 L CA 0.442 55.321 54.840 0.066 0.000 0.863 149 L CB 0.136 42.248 42.059 0.088 0.000 0.985 149 L HN 0.332 nan 8.230 nan 0.000 0.451 150 G N -0.919 107.919 108.800 0.062 0.000 2.131 150 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.223 150 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.223 150 G C -0.214 174.736 174.900 0.083 0.000 0.990 150 G CA -0.353 44.776 45.100 0.049 0.000 0.671 150 G HN 0.213 nan 8.290 nan 0.000 0.521 151 Y N 1.365 121.616 120.300 -0.083 0.000 2.335 151 Y HA 0.634 5.186 4.550 0.003 0.000 0.338 151 Y C 1.117 176.957 175.900 -0.100 0.000 0.977 151 Y CA -1.301 56.705 58.100 -0.156 0.000 1.114 151 Y CB 1.504 39.756 38.460 -0.347 0.000 1.182 151 Y HN 0.021 nan 8.280 nan 0.000 0.463 152 Q N 4.150 123.682 119.800 -0.447 0.000 2.230 152 Q HA 0.182 4.522 4.340 -0.001 0.000 0.202 152 Q C 1.119 176.782 176.000 -0.562 0.000 0.963 152 Q CA 1.065 56.634 55.803 -0.391 0.000 0.866 152 Q CB -0.472 28.118 28.738 -0.246 0.000 0.931 152 Q HN 1.045 nan 8.270 nan 0.000 0.452 153 G N 0.000 108.013 108.800 -1.312 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.581 45.100 -0.865 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925