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 2w6w_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT 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 0.000 176.073 176.094 -0.035 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.836 31.823 0.022 0.000 1.184 2 L N 3.723 124.897 121.223 -0.082 0.000 2.397 2 L HA 0.560 4.899 4.340 -0.001 0.000 0.271 2 L C 1.061 177.863 176.870 -0.113 0.000 1.148 2 L CA 0.808 55.468 54.840 -0.300 0.000 0.825 2 L CB 1.458 42.912 42.059 -1.009 0.000 1.117 2 L HN 0.943 nan 8.230 nan 0.000 0.456 3 S N 0.712 116.339 115.700 -0.121 0.000 2.614 3 S HA 0.147 4.616 4.470 -0.001 0.000 0.265 3 S C 0.970 175.634 174.600 0.106 0.000 1.303 3 S CA -0.285 57.921 58.200 0.010 0.000 1.000 3 S CB 0.995 64.187 63.200 -0.013 0.000 0.935 3 S HN 0.649 nan 8.310 nan 0.000 0.551 4 E N 1.841 122.152 120.200 0.185 0.000 2.085 4 E HA -0.038 4.312 4.350 -0.001 0.000 0.194 4 E C 2.025 178.732 176.600 0.178 0.000 0.994 4 E CA 1.922 58.468 56.400 0.243 0.000 0.801 4 E CB -1.180 28.615 29.700 0.158 0.000 0.743 4 E HN 0.856 nan 8.360 nan 0.000 0.453 5 G N 0.223 109.076 108.800 0.089 0.000 2.440 5 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 5 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.218 5 G C 1.468 176.387 174.900 0.032 0.000 1.154 5 G CA 0.938 46.069 45.100 0.051 0.000 0.767 5 G HN 0.382 nan 8.290 nan 0.000 0.552 6 E N -0.491 119.690 120.200 -0.033 0.000 2.072 6 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 6 E C 2.197 178.736 176.600 -0.102 0.000 0.985 6 E CA 0.716 57.038 56.400 -0.130 0.000 0.801 6 E CB -0.198 29.339 29.700 -0.271 0.000 0.750 6 E HN 0.725 nan 8.360 nan 0.000 0.452 7 W N 1.146 122.466 121.300 0.032 0.000 2.363 7 W HA -0.171 4.488 4.660 -0.001 0.000 0.296 7 W C 2.514 179.076 176.519 0.072 0.000 1.212 7 W CA 0.227 57.593 57.345 0.036 0.000 1.260 7 W CB 0.092 29.566 29.460 0.023 0.000 1.131 7 W HN 0.061 nan 8.180 nan 0.000 0.530 8 Q N 0.251 120.241 119.800 0.316 0.000 2.119 8 Q HA -0.125 4.214 4.340 -0.001 0.000 0.201 8 Q C 2.210 178.429 176.000 0.365 0.000 0.972 8 Q CA 1.224 57.227 55.803 0.333 0.000 0.847 8 Q CB -0.906 27.991 28.738 0.264 0.000 0.903 8 Q HN 0.455 nan 8.270 nan 0.000 0.433 9 L N -0.312 121.026 121.223 0.193 0.000 2.046 9 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 9 L C 2.405 179.407 176.870 0.220 0.000 1.077 9 L CA 0.761 55.691 54.840 0.149 0.000 0.747 9 L CB -0.530 41.556 42.059 0.045 0.000 0.896 9 L HN 0.019 nan 8.230 nan 0.000 0.432 10 V N 0.029 120.071 119.914 0.213 0.000 2.295 10 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 10 V C 2.319 178.586 176.094 0.289 0.000 1.049 10 V CA 1.683 64.135 62.300 0.253 0.000 1.024 10 V CB -0.359 31.602 31.823 0.230 0.000 0.648 10 V HN 0.349 nan 8.190 nan 0.000 0.447 11 L N -1.069 120.313 121.223 0.265 0.000 2.156 11 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 11 L C 2.478 179.422 176.870 0.123 0.000 1.095 11 L CA 1.345 56.293 54.840 0.179 0.000 0.770 11 L CB -0.657 41.457 42.059 0.091 0.000 0.914 11 L HN 0.397 nan 8.230 nan 0.000 0.439 12 H N -1.674 117.480 119.070 0.139 0.000 2.428 12 H HA -0.119 4.436 4.556 -0.001 0.000 0.296 12 H C 2.176 177.545 175.328 0.068 0.000 1.062 12 H CA 1.361 57.464 56.048 0.092 0.000 1.350 12 H CB 0.133 29.940 29.762 0.075 0.000 1.403 12 H HN 0.018 nan 8.280 nan 0.000 0.533 13 V N -0.215 119.835 119.914 0.227 0.000 2.548 13 V HA -0.180 3.939 4.120 -0.001 0.000 0.249 13 V C 1.862 177.946 176.094 -0.016 0.000 1.055 13 V CA 1.137 63.499 62.300 0.103 0.000 1.065 13 V CB -0.268 31.712 31.823 0.261 0.000 0.681 13 V HN 0.663 nan 8.190 nan 0.000 0.462 14 W N 0.301 121.560 121.300 -0.069 0.000 2.402 14 W HA -0.133 4.526 4.660 -0.001 0.000 0.286 14 W C 2.306 178.729 176.519 -0.161 0.000 1.221 14 W CA 1.373 58.647 57.345 -0.118 0.000 1.257 14 W CB -0.186 29.239 29.460 -0.059 0.000 1.120 14 W HN 0.414 nan 8.180 nan 0.000 0.551 15 A N 0.660 123.475 122.820 -0.007 0.000 1.978 15 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 15 A C 1.958 179.429 177.584 -0.188 0.000 1.170 15 A CA 1.555 53.539 52.037 -0.088 0.000 0.636 15 A CB -0.480 18.472 19.000 -0.080 0.000 0.810 15 A HN 0.066 nan 8.150 nan 0.000 0.448 16 K N -0.369 119.858 120.400 -0.287 0.000 2.116 16 K HA 0.044 4.363 4.320 -0.001 0.000 0.203 16 K C 1.947 178.254 176.600 -0.488 0.000 1.052 16 K CA 1.091 57.155 56.287 -0.371 0.000 0.952 16 K CB -1.048 31.065 32.500 -0.645 0.000 0.729 16 K HN 0.338 nan 8.250 nan 0.000 0.446 17 V N 2.206 121.643 119.914 -0.794 0.000 2.324 17 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 17 V C 1.892 177.476 176.094 -0.850 0.000 1.060 17 V CA 1.837 63.364 62.300 -1.287 0.000 1.042 17 V CB -0.520 30.359 31.823 -1.574 0.000 0.650 17 V HN 0.391 nan 8.190 nan 0.000 0.450 18 E N -0.127 119.740 120.200 -0.554 0.000 2.516 18 E HA -0.013 4.336 4.350 -0.001 0.000 0.199 18 E C 2.146 178.648 176.600 -0.163 0.000 1.069 18 E CA 0.661 56.886 56.400 -0.291 0.000 0.876 18 E CB -0.183 29.419 29.700 -0.165 0.000 0.843 18 E HN 0.639 nan 8.360 nan 0.000 0.530 19 A N 1.463 124.193 122.820 -0.150 0.000 1.969 19 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 19 A C 1.096 178.675 177.584 -0.009 0.000 1.169 19 A CA 1.279 53.287 52.037 -0.047 0.000 0.635 19 A CB 0.278 19.279 19.000 0.001 0.000 0.810 19 A HN 0.156 nan 8.150 nan 0.000 0.445 20 D N -1.912 118.491 120.400 0.006 0.000 2.934 20 D HA 0.163 4.803 4.640 -0.001 0.000 0.249 20 D C 0.360 176.728 176.300 0.113 0.000 1.293 20 D CA 0.000 54.043 54.000 0.071 0.000 0.812 20 D CB 0.283 41.147 40.800 0.107 0.000 1.439 20 D HN -0.096 nan 8.370 nan 0.000 0.555 21 V N 2.443 122.341 119.914 -0.026 0.000 2.407 21 V HA -0.131 3.989 4.120 -0.001 0.000 0.248 21 V C 2.167 178.267 176.094 0.011 0.000 1.055 21 V CA 2.674 64.932 62.300 -0.069 0.000 1.049 21 V CB -0.309 31.459 31.823 -0.092 0.000 0.662 21 V HN 0.555 nan 8.190 nan 0.000 0.455 22 A N 0.036 122.866 122.820 0.017 0.000 1.883 22 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 22 A C 2.396 179.980 177.584 0.000 0.000 1.186 22 A CA 2.051 54.093 52.037 0.009 0.000 0.624 22 A CB -1.510 17.494 19.000 0.007 0.000 0.822 22 A HN 0.639 nan 8.150 nan 0.000 0.444 23 G N -1.257 107.547 108.800 0.005 0.000 2.440 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 23 G C 1.380 176.215 174.900 -0.108 0.000 1.154 23 G CA 1.394 46.458 45.100 -0.060 0.000 0.767 23 G HN 0.696 nan 8.290 nan 0.000 0.552 24 H N 0.132 119.139 119.070 -0.105 0.000 2.353 24 H HA 0.038 4.593 4.556 -0.001 0.000 0.300 24 H C 2.832 178.090 175.328 -0.116 0.000 1.090 24 H CA 1.351 57.324 56.048 -0.126 0.000 1.327 24 H CB -0.407 29.246 29.762 -0.183 0.000 1.383 24 H HN 0.355 nan 8.280 nan 0.000 0.508 25 G N 0.100 108.911 108.800 0.019 0.000 2.418 25 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 25 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 25 G C 1.471 176.322 174.900 -0.081 0.000 1.158 25 G CA 0.684 45.765 45.100 -0.032 0.000 0.771 25 G HN 0.402 nan 8.290 nan 0.000 0.545 26 Q N 0.084 119.835 119.800 -0.082 0.000 2.030 26 Q HA -0.124 4.215 4.340 -0.001 0.000 0.204 26 Q C 2.320 178.248 176.000 -0.121 0.000 0.986 26 Q CA 1.522 57.261 55.803 -0.106 0.000 0.843 26 Q CB -0.160 28.526 28.738 -0.086 0.000 0.904 26 Q HN 0.318 nan 8.270 nan 0.000 0.420 27 D N 0.461 120.793 120.400 -0.113 0.000 2.123 27 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 27 D C 1.803 178.041 176.300 -0.102 0.000 0.992 27 D CA 1.082 55.017 54.000 -0.109 0.000 0.833 27 D CB -0.166 40.556 40.800 -0.130 0.000 0.954 27 D HN 0.234 nan 8.370 nan 0.000 0.455 28 I N 0.137 120.651 120.570 -0.095 0.000 2.202 28 I HA -0.202 3.968 4.170 -0.001 0.000 0.242 28 I C 2.378 178.379 176.117 -0.193 0.000 1.091 28 I CA 0.617 61.865 61.300 -0.087 0.000 1.368 28 I CB -0.113 37.869 38.000 -0.029 0.000 1.058 28 I HN -0.025 nan 8.210 nan 0.000 0.410 29 L N 0.284 121.335 121.223 -0.286 0.000 2.046 29 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 29 L C 2.519 178.943 176.870 -0.742 0.000 1.077 29 L CA 1.469 55.944 54.840 -0.609 0.000 0.747 29 L CB -0.428 41.290 42.059 -0.568 0.000 0.896 29 L HN 0.222 nan 8.230 nan 0.000 0.432 30 I N -0.345 120.019 120.570 -0.345 0.000 2.179 30 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 30 I C 2.828 178.859 176.117 -0.143 0.000 1.088 30 I CA 1.241 62.443 61.300 -0.164 0.000 1.357 30 I CB -0.267 37.680 38.000 -0.088 0.000 1.051 30 I HN 0.230 nan 8.210 nan 0.000 0.409 31 R N 1.164 121.575 120.500 -0.149 0.000 2.091 31 R HA -0.231 4.108 4.340 -0.001 0.000 0.238 31 R C 2.310 178.532 176.300 -0.131 0.000 1.136 31 R CA 1.643 57.672 56.100 -0.118 0.000 0.959 31 R CB -0.485 29.769 30.300 -0.076 0.000 0.856 31 R HN 0.244 nan 8.270 nan 0.000 0.437 32 L N 0.085 121.199 121.223 -0.181 0.000 1.989 32 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 32 L C 1.816 178.670 176.870 -0.027 0.000 1.071 32 L CA 1.835 56.600 54.840 -0.123 0.000 0.749 32 L CB -0.653 41.260 42.059 -0.244 0.000 0.890 32 L HN 0.165 nan 8.230 nan 0.000 0.431 33 F N 0.143 120.069 119.950 -0.041 0.000 2.186 33 F HA -0.100 4.426 4.527 -0.002 0.000 0.299 33 F C 2.424 178.171 175.800 -0.089 0.000 1.090 33 F CA 1.130 59.097 58.000 -0.056 0.000 1.307 33 F CB -1.016 37.934 39.000 -0.082 0.000 1.019 33 F HN 0.123 nan 8.300 nan 0.000 0.489 34 K N -0.286 120.148 120.400 0.056 0.000 2.031 34 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 34 K C 2.221 178.731 176.600 -0.150 0.000 1.049 34 K CA 1.466 57.727 56.287 -0.042 0.000 0.939 34 K CB -0.306 32.157 32.500 -0.062 0.000 0.717 34 K HN 0.048 nan 8.250 nan 0.000 0.438 35 S N -0.139 115.414 115.700 -0.245 0.000 2.406 35 S HA -0.037 4.432 4.470 -0.001 0.000 0.228 35 S C 0.310 174.376 174.600 -0.889 0.000 1.020 35 S CA 0.711 58.590 58.200 -0.535 0.000 0.965 35 S CB -0.015 62.839 63.200 -0.576 0.000 0.798 35 S HN 0.313 nan 8.310 nan 0.000 0.488 36 H N -0.429 118.498 119.070 -0.238 0.000 2.607 36 H HA 0.243 4.798 4.556 -0.001 0.000 0.248 36 H C -2.467 172.793 175.328 -0.113 0.000 1.355 36 H CA -1.637 54.225 56.048 -0.310 0.000 1.524 36 H CB 0.948 30.299 29.762 -0.685 0.000 1.563 36 H HN 0.108 nan 8.280 nan 0.000 0.509 37 P HA -0.221 nan 4.420 nan 0.000 0.217 37 P C 1.804 179.137 177.300 0.055 0.000 1.148 37 P CA 1.248 64.369 63.100 0.034 0.000 0.828 37 P CB 0.417 32.117 31.700 -0.001 0.000 0.783 38 E N -0.030 120.204 120.200 0.056 0.000 2.204 38 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 38 E C 1.469 178.122 176.600 0.088 0.000 0.990 38 E CA 2.113 58.568 56.400 0.093 0.000 0.821 38 E CB -1.684 28.108 29.700 0.153 0.000 0.750 38 E HN 0.331 nan 8.360 nan 0.000 0.477 39 T N -0.288 114.267 114.554 0.002 0.000 2.867 39 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 39 T C 1.981 176.921 174.700 0.399 0.000 1.057 39 T CA 1.001 63.151 62.100 0.084 0.000 1.136 39 T CB -0.384 68.563 68.868 0.131 0.000 0.874 39 T HN 0.134 nan 8.240 nan 0.000 0.466 40 L N 1.361 122.722 121.223 0.230 0.000 2.131 40 L HA 0.048 4.387 4.340 -0.001 0.000 0.210 40 L C 2.347 179.273 176.870 0.092 0.000 1.092 40 L CA 1.668 56.442 54.840 -0.110 0.000 0.759 40 L CB -0.736 41.030 42.059 -0.489 0.000 0.903 40 L HN 0.123 nan 8.230 nan 0.000 0.435 41 E N -0.175 120.098 120.200 0.122 0.000 2.338 41 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 41 E C 1.868 178.552 176.600 0.140 0.000 1.007 41 E CA 0.491 56.962 56.400 0.117 0.000 0.849 41 E CB -0.127 29.642 29.700 0.114 0.000 0.774 41 E HN 0.484 nan 8.360 nan 0.000 0.506 42 K N -0.064 120.453 120.400 0.194 0.000 2.365 42 K HA 0.005 4.324 4.320 -0.001 0.000 0.199 42 K C 0.296 176.830 176.600 -0.109 0.000 1.045 42 K CA 0.204 56.529 56.287 0.064 0.000 0.962 42 K CB -0.078 32.477 32.500 0.091 0.000 0.759 42 K HN 0.082 nan 8.250 nan 0.000 0.469 43 F N 1.900 121.893 119.950 0.072 0.000 2.351 43 F HA 0.110 4.637 4.527 -0.001 0.000 0.362 43 F C 1.030 176.802 175.800 -0.047 0.000 1.131 43 F CA -0.561 57.453 58.000 0.023 0.000 1.187 43 F CB 0.818 39.920 39.000 0.169 0.000 1.434 43 F HN -0.137 nan 8.300 nan 0.000 0.553 44 D N 1.068 121.489 120.400 0.035 0.000 2.218 44 D HA -0.158 4.481 4.640 -0.001 0.000 0.204 44 D C 2.298 178.576 176.300 -0.035 0.000 0.976 44 D CA 0.975 54.977 54.000 0.003 0.000 0.853 44 D CB -0.021 40.762 40.800 -0.028 0.000 0.939 44 D HN 0.459 nan 8.370 nan 0.000 0.481 45 R N -0.690 119.713 120.500 -0.161 0.000 2.115 45 R HA -0.075 4.265 4.340 -0.001 0.000 0.230 45 R C 0.953 177.030 176.300 -0.372 0.000 1.111 45 R CA 1.008 56.855 56.100 -0.422 0.000 0.976 45 R CB 0.053 29.841 30.300 -0.854 0.000 0.870 45 R HN 0.115 nan 8.270 nan 0.000 0.445 46 F N -0.173 119.850 119.950 0.121 0.000 2.767 46 F HA 0.201 4.727 4.527 -0.001 0.000 0.323 46 F C 1.359 177.006 175.800 -0.255 0.000 1.091 46 F CA -0.287 57.657 58.000 -0.094 0.000 1.192 46 F CB 0.331 39.188 39.000 -0.239 0.000 1.056 46 F HN -0.058 nan 8.300 nan 0.000 0.571 47 K N 0.930 121.364 120.400 0.057 0.000 2.442 47 K HA -0.157 4.163 4.320 -0.001 0.000 0.198 47 K C 1.600 178.183 176.600 -0.027 0.000 1.042 47 K CA 1.615 57.886 56.287 -0.028 0.000 0.958 47 K CB -0.814 31.703 32.500 0.029 0.000 0.766 47 K HN 0.434 nan 8.250 nan 0.000 0.474 48 H N 1.143 120.213 119.070 0.000 0.000 2.495 48 H HA 0.063 4.618 4.556 -0.001 0.000 0.287 48 H C 0.402 175.729 175.328 -0.000 0.000 1.033 48 H CA -0.027 56.022 56.048 0.001 0.000 1.307 48 H CB -0.499 29.268 29.762 0.007 0.000 1.401 48 H HN 0.118 nan 8.280 nan 0.000 0.555 49 L N 2.371 123.277 121.223 -0.529 0.000 2.500 49 L HA 0.044 4.384 4.340 -0.001 0.000 0.272 49 L C 1.288 178.061 176.870 -0.161 0.000 1.149 49 L CA 0.085 54.724 54.840 -0.336 0.000 0.897 49 L CB 0.800 42.649 42.059 -0.349 0.000 1.178 49 L HN 0.138 nan 8.230 nan 0.000 0.473 50 K N 1.079 121.430 120.400 -0.082 0.000 2.242 50 K HA 0.065 4.384 4.320 -0.001 0.000 0.200 50 K C 0.659 177.234 176.600 -0.042 0.000 1.050 50 K CA 0.686 56.945 56.287 -0.047 0.000 0.981 50 K CB 0.398 32.888 32.500 -0.017 0.000 0.795 50 K HN 0.791 nan 8.250 nan 0.000 0.477 51 T N -2.965 111.565 114.554 -0.040 0.000 2.887 51 T HA 0.191 4.540 4.350 -0.001 0.000 0.292 51 T C 0.731 175.414 174.700 -0.028 0.000 1.087 51 T CA -0.916 61.167 62.100 -0.028 0.000 1.009 51 T CB 2.252 71.109 68.868 -0.019 0.000 1.203 51 T HN 0.050 nan 8.240 nan 0.000 0.518 52 E N 0.381 120.568 120.200 -0.021 0.000 2.110 52 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 52 E C 2.218 178.804 176.600 -0.024 0.000 0.988 52 E CA 1.356 57.744 56.400 -0.020 0.000 0.804 52 E CB -0.504 29.182 29.700 -0.023 0.000 0.745 52 E HN 0.750 nan 8.360 nan 0.000 0.458 53 A N 1.169 123.977 122.820 -0.021 0.000 1.883 53 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 53 A C 1.950 179.525 177.584 -0.015 0.000 1.186 53 A CA 1.779 53.805 52.037 -0.017 0.000 0.624 53 A CB -0.552 18.441 19.000 -0.013 0.000 0.822 53 A HN 0.349 nan 8.150 nan 0.000 0.444 54 E N -0.748 119.442 120.200 -0.016 0.000 2.110 54 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 54 E C 2.109 178.694 176.600 -0.026 0.000 0.988 54 E CA 1.403 57.795 56.400 -0.013 0.000 0.804 54 E CB -0.276 29.413 29.700 -0.018 0.000 0.745 54 E HN 0.675 nan 8.360 nan 0.000 0.458 55 M N 0.597 120.172 119.600 -0.042 0.000 2.086 55 M HA -0.183 4.296 4.480 -0.001 0.000 0.261 55 M C 2.164 178.435 176.300 -0.048 0.000 1.067 55 M CA 1.505 56.773 55.300 -0.052 0.000 1.116 55 M CB -0.162 32.423 32.600 -0.025 0.000 1.348 55 M HN -0.070 nan 8.290 nan 0.000 0.407 56 K N 0.104 120.482 120.400 -0.037 0.000 2.147 56 K HA -0.072 4.248 4.320 -0.001 0.000 0.205 56 K C 1.856 178.442 176.600 -0.023 0.000 1.049 56 K CA 1.355 57.621 56.287 -0.036 0.000 0.936 56 K CB -0.152 32.328 32.500 -0.033 0.000 0.722 56 K HN 0.306 nan 8.250 nan 0.000 0.446 57 A N 0.736 123.550 122.820 -0.010 0.000 2.178 57 A HA 0.010 4.329 4.320 -0.001 0.000 0.211 57 A C 1.034 178.630 177.584 0.021 0.000 1.157 57 A CA 0.071 52.111 52.037 0.005 0.000 0.780 57 A CB 0.150 19.157 19.000 0.011 0.000 0.828 57 A HN 0.132 nan 8.150 nan 0.000 0.476 58 S N 0.494 116.205 115.700 0.018 0.000 2.414 58 S HA 0.129 4.599 4.470 -0.001 0.000 0.290 58 S C 0.794 175.423 174.600 0.048 0.000 1.160 58 S CA -0.274 57.957 58.200 0.052 0.000 1.069 58 S CB 0.099 63.328 63.200 0.048 0.000 1.012 58 S HN 0.532 nan 8.310 nan 0.000 0.510 59 E N 3.170 123.412 120.200 0.071 0.000 2.150 59 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 59 E C 1.062 177.727 176.600 0.108 0.000 0.985 59 E CA 1.088 57.530 56.400 0.070 0.000 0.814 59 E CB 0.013 29.753 29.700 0.066 0.000 0.752 59 E HN 0.736 nan 8.360 nan 0.000 0.466 60 D N 0.587 121.089 120.400 0.170 0.000 2.117 60 D HA -0.141 4.498 4.640 -0.001 0.000 0.198 60 D C 1.834 178.327 176.300 0.322 0.000 0.982 60 D CA 0.493 54.662 54.000 0.282 0.000 0.828 60 D CB 0.039 41.062 40.800 0.373 0.000 0.967 60 D HN 0.033 nan 8.370 nan 0.000 0.464 61 L N 0.844 122.126 121.223 0.099 0.000 2.056 61 L HA -0.068 4.271 4.340 -0.001 0.000 0.207 61 L C 2.135 178.932 176.870 -0.122 0.000 1.078 61 L CA 1.733 56.358 54.840 -0.358 0.000 0.749 61 L CB -0.540 41.210 42.059 -0.515 0.000 0.901 61 L HN -0.077 nan 8.230 nan 0.000 0.433 62 K N -0.358 120.022 120.400 -0.033 0.000 2.032 62 K HA -0.276 4.043 4.320 -0.001 0.000 0.209 62 K C 2.332 178.957 176.600 0.042 0.000 1.048 62 K CA 1.877 58.160 56.287 -0.007 0.000 0.927 62 K CB -0.192 32.311 32.500 0.005 0.000 0.712 62 K HN 0.280 nan 8.250 nan 0.000 0.441 63 K N -0.428 120.031 120.400 0.097 0.000 2.063 63 K HA -0.258 4.062 4.320 -0.001 0.000 0.208 63 K C 2.185 178.892 176.600 0.179 0.000 1.048 63 K CA 2.007 58.374 56.287 0.133 0.000 0.928 63 K CB -0.230 32.367 32.500 0.161 0.000 0.713 63 K HN 0.287 nan 8.250 nan 0.000 0.442 64 H N -0.475 118.676 119.070 0.135 0.000 2.389 64 H HA 0.021 4.576 4.556 -0.001 0.000 0.299 64 H C 1.825 177.214 175.328 0.103 0.000 1.081 64 H CA 1.917 58.070 56.048 0.176 0.000 1.345 64 H CB -0.494 29.455 29.762 0.312 0.000 1.393 64 H HN 0.354 nan 8.280 nan 0.000 0.520 65 G N -0.066 108.722 108.800 -0.021 0.000 2.469 65 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.219 65 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.219 65 G C 1.826 176.699 174.900 -0.045 0.000 1.150 65 G CA 1.342 46.395 45.100 -0.077 0.000 0.763 65 G HN 0.381 nan 8.290 nan 0.000 0.561 66 V N 0.869 120.780 119.914 -0.005 0.000 2.295 66 V HA -0.192 3.928 4.120 -0.001 0.000 0.246 66 V C 3.151 179.259 176.094 0.023 0.000 1.049 66 V CA 2.374 64.684 62.300 0.017 0.000 1.024 66 V CB -1.013 30.830 31.823 0.034 0.000 0.648 66 V HN 0.397 nan 8.190 nan 0.000 0.447 67 T N 0.081 114.643 114.554 0.014 0.000 2.684 67 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 67 T C 1.944 176.641 174.700 -0.004 0.000 1.036 67 T CA 1.750 63.865 62.100 0.025 0.000 1.148 67 T CB -0.259 68.654 68.868 0.075 0.000 0.863 67 T HN 0.282 nan 8.240 nan 0.000 0.436 68 V N 1.438 121.290 119.914 -0.103 0.000 2.261 68 V HA -0.093 4.027 4.120 -0.001 0.000 0.246 68 V C 2.506 178.643 176.094 0.070 0.000 1.047 68 V CA 1.485 63.763 62.300 -0.036 0.000 1.015 68 V CB -0.642 31.125 31.823 -0.093 0.000 0.642 68 V HN 0.433 nan 8.190 nan 0.000 0.446 69 L N -0.346 120.935 121.223 0.097 0.000 2.141 69 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 69 L C 2.582 179.622 176.870 0.284 0.000 1.094 69 L CA 1.667 56.652 54.840 0.243 0.000 0.763 69 L CB -0.890 41.268 42.059 0.166 0.000 0.908 69 L HN 0.392 nan 8.230 nan 0.000 0.437 70 T N -0.071 114.576 114.554 0.154 0.000 2.777 70 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 70 T C 2.038 176.782 174.700 0.073 0.000 1.040 70 T CA 1.207 63.384 62.100 0.129 0.000 1.141 70 T CB -0.124 68.793 68.868 0.082 0.000 0.868 70 T HN 0.426 nan 8.240 nan 0.000 0.444 71 A N 1.411 124.263 122.820 0.053 0.000 1.873 71 A HA 0.015 4.334 4.320 -0.001 0.000 0.215 71 A C 2.236 179.771 177.584 -0.082 0.000 1.186 71 A CA 1.215 53.259 52.037 0.011 0.000 0.616 71 A CB -0.802 18.230 19.000 0.054 0.000 0.823 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N 0.224 121.398 121.223 -0.082 0.000 2.046 72 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 72 L C 2.370 178.973 176.870 -0.445 0.000 1.077 72 L CA 2.348 57.023 54.840 -0.276 0.000 0.747 72 L CB -1.129 40.847 42.059 -0.139 0.000 0.896 72 L HN 0.294 nan 8.230 nan 0.000 0.432 73 G N -0.970 107.650 108.800 -0.300 0.000 2.440 73 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 73 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 73 G C 1.598 176.309 174.900 -0.316 0.000 1.154 73 G CA 0.849 45.676 45.100 -0.454 0.000 0.767 73 G HN 0.647 nan 8.290 nan 0.000 0.552 74 A N 0.475 123.192 122.820 -0.171 0.000 1.933 74 A HA 0.090 4.409 4.320 -0.001 0.000 0.218 74 A C 2.389 179.859 177.584 -0.189 0.000 1.175 74 A CA 1.208 53.162 52.037 -0.138 0.000 0.628 74 A CB -0.293 18.664 19.000 -0.072 0.000 0.814 74 A HN 0.386 nan 8.150 nan 0.000 0.444 75 I N -0.361 120.050 120.570 -0.264 0.000 2.202 75 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 75 I C 2.310 178.252 176.117 -0.292 0.000 1.091 75 I CA 1.052 62.175 61.300 -0.295 0.000 1.368 75 I CB -0.276 37.404 38.000 -0.533 0.000 1.058 75 I HN 0.276 nan 8.210 nan 0.000 0.410 76 L N 0.330 121.326 121.223 -0.379 0.000 2.083 76 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 76 L C 2.369 179.034 176.870 -0.342 0.000 1.083 76 L CA 1.456 56.113 54.840 -0.304 0.000 0.752 76 L CB -0.595 41.202 42.059 -0.436 0.000 0.899 76 L HN 0.183 nan 8.230 nan 0.000 0.433 77 K N -0.243 119.974 120.400 -0.306 0.000 2.283 77 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 77 K C 1.786 178.217 176.600 -0.281 0.000 1.048 77 K CA 0.600 56.737 56.287 -0.250 0.000 0.948 77 K CB 0.094 32.492 32.500 -0.169 0.000 0.742 77 K HN 0.095 nan 8.250 nan 0.000 0.458 78 K N 0.973 121.202 120.400 -0.284 0.000 2.486 78 K HA 0.002 4.321 4.320 -0.001 0.000 0.194 78 K C -0.059 176.298 176.600 -0.406 0.000 1.033 78 K CA 0.382 56.523 56.287 -0.244 0.000 1.004 78 K CB 0.086 32.514 32.500 -0.121 0.000 0.798 78 K HN 0.104 nan 8.250 nan 0.000 0.495 79 K N 0.124 120.015 120.400 -0.849 0.000 3.278 79 K HA -0.259 4.060 4.320 -0.001 0.000 0.270 79 K C 0.683 176.646 176.600 -1.061 0.000 0.955 79 K CA 0.342 55.525 56.287 -1.841 0.000 0.723 79 K CB -1.955 29.640 32.500 -1.507 0.000 1.382 79 K HN 0.522 nan 8.250 nan 0.000 0.461 80 G N -0.346 108.123 108.800 -0.552 0.000 2.234 80 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.235 80 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.235 80 G C -0.047 174.414 174.900 -0.732 0.000 0.997 80 G CA 0.328 45.224 45.100 -0.340 0.000 0.623 80 G HN 0.595 nan 8.290 nan 0.000 0.514 81 H N 1.312 120.146 119.070 -0.394 0.000 2.638 81 H HA 0.416 4.972 4.556 -0.000 0.000 0.232 81 H C 1.349 176.546 175.328 -0.218 0.000 1.756 81 H CA 0.383 56.254 56.048 -0.296 0.000 1.234 81 H CB -0.409 29.232 29.762 -0.201 0.000 1.616 81 H HN 0.754 nan 8.280 nan 0.000 0.510 82 H N -0.921 118.138 119.070 -0.018 0.000 2.486 82 H HA 0.114 4.669 4.556 -0.001 0.000 0.284 82 H C 1.219 176.550 175.328 0.006 0.000 1.103 82 H CA -0.022 56.007 56.048 -0.032 0.000 1.089 82 H CB 0.604 30.321 29.762 -0.076 0.000 1.603 82 H HN 0.356 nan 8.280 nan 0.000 0.557 83 E N 2.674 122.953 120.200 0.131 0.000 2.070 83 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 83 E C 2.358 179.024 176.600 0.110 0.000 1.004 83 E CA 2.108 58.587 56.400 0.131 0.000 0.805 83 E CB -0.266 29.473 29.700 0.064 0.000 0.744 83 E HN 0.507 nan 8.360 nan 0.000 0.451 84 A N 0.167 123.034 122.820 0.078 0.000 1.902 84 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 84 A C 2.059 179.683 177.584 0.067 0.000 1.181 84 A CA 1.848 53.921 52.037 0.060 0.000 0.623 84 A CB -0.620 18.402 19.000 0.038 0.000 0.818 84 A HN 0.304 nan 8.150 nan 0.000 0.443 85 E N -0.703 119.539 120.200 0.071 0.000 2.152 85 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 85 E C 1.734 178.380 176.600 0.078 0.000 0.983 85 E CA 0.601 57.035 56.400 0.056 0.000 0.818 85 E CB -0.201 29.510 29.700 0.018 0.000 0.758 85 E HN 0.454 nan 8.360 nan 0.000 0.467 86 L N 0.611 121.898 121.223 0.106 0.000 2.179 86 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 86 L C 1.714 178.658 176.870 0.123 0.000 1.096 86 L CA 1.374 56.291 54.840 0.128 0.000 0.779 86 L CB -0.084 42.063 42.059 0.147 0.000 0.922 86 L HN -0.051 nan 8.230 nan 0.000 0.443 87 K N -0.039 120.427 120.400 0.109 0.000 2.001 87 K HA -0.175 4.144 4.320 -0.001 0.000 0.214 87 K C -0.496 176.168 176.600 0.106 0.000 1.050 87 K CA 2.138 58.485 56.287 0.099 0.000 0.934 87 K CB -1.334 31.213 32.500 0.079 0.000 0.718 87 K HN 0.316 nan 8.250 nan 0.000 0.443 88 P HA -0.136 nan 4.420 nan 0.000 0.219 88 P C 1.378 178.775 177.300 0.163 0.000 1.150 88 P CA 1.275 64.442 63.100 0.111 0.000 0.814 88 P CB 0.041 31.800 31.700 0.099 0.000 0.787 89 L N -0.307 121.028 121.223 0.186 0.000 2.027 89 L HA -0.128 4.211 4.340 -0.001 0.000 0.206 89 L C 2.795 179.841 176.870 0.293 0.000 1.074 89 L CA 1.628 56.622 54.840 0.256 0.000 0.745 89 L CB -1.181 40.983 42.059 0.173 0.000 0.898 89 L HN -0.063 nan 8.230 nan 0.000 0.433 90 A N -0.554 122.393 122.820 0.212 0.000 1.883 90 A HA -0.317 4.002 4.320 -0.001 0.000 0.217 90 A C 2.237 179.996 177.584 0.292 0.000 1.186 90 A CA 2.124 54.332 52.037 0.285 0.000 0.624 90 A CB -0.657 18.464 19.000 0.201 0.000 0.822 90 A HN 0.521 nan 8.150 nan 0.000 0.444 91 Q N 0.168 120.069 119.800 0.169 0.000 2.046 91 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 91 Q C 2.291 178.283 176.000 -0.014 0.000 0.975 91 Q CA 2.379 58.222 55.803 0.066 0.000 0.836 91 Q CB -0.222 28.541 28.738 0.042 0.000 0.896 91 Q HN 0.786 nan 8.270 nan 0.000 0.428 92 S N -0.767 114.948 115.700 0.024 0.000 2.368 92 S HA -0.183 4.287 4.470 -0.001 0.000 0.224 92 S C 1.517 175.916 174.600 -0.335 0.000 1.029 92 S CA 1.384 59.476 58.200 -0.180 0.000 0.988 92 S CB -0.578 62.581 63.200 -0.069 0.000 0.838 92 S HN 0.545 nan 8.310 nan 0.000 0.462 93 H N 1.419 120.494 119.070 0.008 0.000 2.502 93 H HA 0.464 5.019 4.556 -0.001 0.000 0.283 93 H C 2.337 177.542 175.328 -0.205 0.000 1.015 93 H CA 0.935 57.044 56.048 0.101 0.000 1.298 93 H CB -0.331 29.615 29.762 0.307 0.000 1.411 93 H HN 0.586 nan 8.280 nan 0.000 0.556 94 A N -0.332 122.326 122.820 -0.271 0.000 1.874 94 A HA -0.076 4.243 4.320 -0.001 0.000 0.214 94 A C 2.166 179.238 177.584 -0.853 0.000 1.189 94 A CA 1.767 53.262 52.037 -0.904 0.000 0.615 94 A CB -0.439 18.209 19.000 -0.588 0.000 0.830 94 A HN 0.381 nan 8.150 nan 0.000 0.443 95 T N -1.209 113.063 114.554 -0.470 0.000 2.983 95 T HA 0.072 4.421 4.350 -0.001 0.000 0.250 95 T C 1.965 176.456 174.700 -0.348 0.000 1.037 95 T CA 1.238 63.118 62.100 -0.367 0.000 1.142 95 T CB 0.081 68.814 68.868 -0.226 0.000 0.876 95 T HN 0.441 nan 8.240 nan 0.000 0.455 96 K N 0.032 120.184 120.400 -0.413 0.000 2.108 96 K HA -0.003 4.317 4.320 -0.001 0.000 0.204 96 K C 2.221 178.594 176.600 -0.379 0.000 1.036 96 K CA 0.544 56.577 56.287 -0.424 0.000 0.965 96 K CB 0.083 32.251 32.500 -0.554 0.000 0.804 96 K HN 0.286 nan 8.250 nan 0.000 0.454 97 H N 0.988 119.895 119.070 -0.271 0.000 2.470 97 H HA 0.113 4.668 4.556 -0.001 0.000 0.289 97 H C -0.034 175.149 175.328 -0.241 0.000 1.033 97 H CA 0.664 56.547 56.048 -0.276 0.000 1.331 97 H CB 0.065 29.602 29.762 -0.374 0.000 1.414 97 H HN 0.130 nan 8.280 nan 0.000 0.545 98 K N 0.758 121.005 120.400 -0.255 0.000 3.939 98 K HA -0.120 4.199 4.320 -0.001 0.000 0.281 98 K C -0.987 175.549 176.600 -0.108 0.000 0.981 98 K CA 0.078 56.146 56.287 -0.365 0.000 0.833 98 K CB -1.106 31.239 32.500 -0.258 0.000 1.501 98 K HN 0.149 nan 8.250 nan 0.000 0.445 99 I N 1.637 122.211 120.570 0.005 0.000 2.307 99 I HA 0.237 4.406 4.170 -0.001 0.000 0.289 99 I C -1.865 174.405 176.117 0.255 0.000 1.021 99 I CA -2.852 58.549 61.300 0.169 0.000 1.224 99 I CB 0.458 38.668 38.000 0.350 0.000 1.376 99 I HN 0.016 nan 8.210 nan 0.000 0.470 100 P HA 0.190 nan 4.420 nan 0.000 0.272 100 P C 1.337 178.659 177.300 0.037 0.000 1.230 100 P CA -0.384 62.691 63.100 -0.042 0.000 0.788 100 P CB 1.153 32.639 31.700 -0.356 0.000 0.949 101 I N 1.176 121.761 120.570 0.025 0.000 2.264 101 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 101 I C 2.103 178.139 176.117 -0.134 0.000 1.111 101 I CA 1.736 63.000 61.300 -0.060 0.000 1.382 101 I CB -1.134 36.808 38.000 -0.096 0.000 1.060 101 I HN 0.573 nan 8.210 nan 0.000 0.418 102 K N 0.394 120.683 120.400 -0.185 0.000 2.074 102 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 102 K C 2.228 178.484 176.600 -0.574 0.000 1.048 102 K CA 1.756 57.822 56.287 -0.368 0.000 0.926 102 K CB -0.150 32.179 32.500 -0.285 0.000 0.713 102 K HN 0.162 nan 8.250 nan 0.000 0.444 103 Y N 0.756 120.798 120.300 -0.430 0.000 2.314 103 Y HA -0.045 4.504 4.550 -0.001 0.000 0.293 103 Y C 1.959 177.816 175.900 -0.071 0.000 1.129 103 Y CA 0.507 58.484 58.100 -0.205 0.000 1.201 103 Y CB -0.289 38.218 38.460 0.078 0.000 0.999 103 Y HN 0.028 nan 8.280 nan 0.000 0.541 104 L N -0.555 120.708 121.223 0.066 0.000 2.156 104 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 104 L C 2.069 178.927 176.870 -0.021 0.000 1.095 104 L CA 1.161 56.005 54.840 0.008 0.000 0.770 104 L CB -0.418 41.572 42.059 -0.115 0.000 0.914 104 L HN 0.193 nan 8.230 nan 0.000 0.439 105 E N -0.141 119.996 120.200 -0.106 0.000 2.072 105 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 105 E C 2.134 178.770 176.600 0.059 0.000 0.985 105 E CA 1.112 57.467 56.400 -0.074 0.000 0.801 105 E CB -0.048 29.553 29.700 -0.166 0.000 0.750 105 E HN 0.298 nan 8.360 nan 0.000 0.452 106 F N 0.698 120.618 119.950 -0.050 0.000 2.102 106 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 106 F C 2.285 178.092 175.800 0.011 0.000 1.105 106 F CA 0.601 58.520 58.000 -0.135 0.000 1.239 106 F CB -0.766 38.011 39.000 -0.371 0.000 0.991 106 F HN 0.028 nan 8.300 nan 0.000 0.474 107 I N -0.857 119.854 120.570 0.234 0.000 2.394 107 I HA -0.269 3.901 4.170 -0.001 0.000 0.251 107 I C 2.279 178.494 176.117 0.164 0.000 1.136 107 I CA 0.953 62.358 61.300 0.175 0.000 1.425 107 I CB -0.216 37.888 38.000 0.173 0.000 1.079 107 I HN -0.005 nan 8.210 nan 0.000 0.425 108 S N 0.555 116.351 115.700 0.159 0.000 2.368 108 S HA -0.231 4.239 4.470 -0.001 0.000 0.225 108 S C 1.731 176.436 174.600 0.176 0.000 1.030 108 S CA 1.595 59.892 58.200 0.163 0.000 0.999 108 S CB -0.319 62.959 63.200 0.130 0.000 0.844 108 S HN 0.526 nan 8.310 nan 0.000 0.459 109 E N 1.262 121.572 120.200 0.183 0.000 2.077 109 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 109 E C 2.359 179.069 176.600 0.183 0.000 0.989 109 E CA 1.032 57.547 56.400 0.191 0.000 0.800 109 E CB -0.266 29.565 29.700 0.218 0.000 0.746 109 E HN 0.518 nan 8.360 nan 0.000 0.452 110 A N 1.076 123.990 122.820 0.158 0.000 1.902 110 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 110 A C 2.178 179.838 177.584 0.126 0.000 1.181 110 A CA 1.099 53.205 52.037 0.114 0.000 0.623 110 A CB -0.574 18.462 19.000 0.059 0.000 0.818 110 A HN 0.131 nan 8.150 nan 0.000 0.443 111 I N -0.351 120.300 120.570 0.136 0.000 2.179 111 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 111 I C 2.323 178.502 176.117 0.104 0.000 1.088 111 I CA 1.485 62.864 61.300 0.132 0.000 1.357 111 I CB -0.335 37.781 38.000 0.193 0.000 1.051 111 I HN 0.298 nan 8.210 nan 0.000 0.409 112 I N -0.167 120.509 120.570 0.176 0.000 2.226 112 I HA -0.354 3.815 4.170 -0.001 0.000 0.245 112 I C 2.642 178.882 176.117 0.205 0.000 1.100 112 I CA 1.653 63.098 61.300 0.240 0.000 1.374 112 I CB -0.529 37.671 38.000 0.333 0.000 1.057 112 I HN 0.272 nan 8.210 nan 0.000 0.413 113 H N 0.229 119.365 119.070 0.111 0.000 2.353 113 H HA -0.132 4.423 4.556 -0.001 0.000 0.300 113 H C 2.163 177.535 175.328 0.073 0.000 1.090 113 H CA 1.851 57.959 56.048 0.100 0.000 1.327 113 H CB 0.045 29.842 29.762 0.058 0.000 1.383 113 H HN 0.036 nan 8.280 nan 0.000 0.508 114 V N 0.437 120.405 119.914 0.091 0.000 2.358 114 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 114 V C 2.542 178.573 176.094 -0.106 0.000 1.047 114 V CA 1.697 63.989 62.300 -0.014 0.000 1.035 114 V CB -0.512 31.308 31.823 -0.005 0.000 0.658 114 V HN 0.416 nan 8.190 nan 0.000 0.452 115 L N -0.483 120.624 121.223 -0.193 0.000 2.083 115 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 115 L C 2.576 179.245 176.870 -0.334 0.000 1.083 115 L CA 2.076 56.673 54.840 -0.406 0.000 0.752 115 L CB -0.857 40.560 42.059 -1.070 0.000 0.899 115 L HN 0.470 nan 8.230 nan 0.000 0.433 116 H N 0.343 119.277 119.070 -0.228 0.000 2.353 116 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 116 H C 2.444 177.749 175.328 -0.038 0.000 1.090 116 H CA 1.972 58.092 56.048 0.119 0.000 1.327 116 H CB 0.103 29.949 29.762 0.140 0.000 1.383 116 H HN 0.354 nan 8.280 nan 0.000 0.508 117 S N -0.123 115.479 115.700 -0.163 0.000 2.357 117 S HA -0.092 4.377 4.470 -0.001 0.000 0.221 117 S C 2.197 176.653 174.600 -0.242 0.000 1.031 117 S CA 0.878 58.946 58.200 -0.220 0.000 0.982 117 S CB -0.130 62.966 63.200 -0.172 0.000 0.853 117 S HN 0.425 nan 8.310 nan 0.000 0.458 118 R N 0.296 120.623 120.500 -0.288 0.000 2.119 118 R HA 0.123 4.463 4.340 -0.001 0.000 0.222 118 R C 0.422 176.359 176.300 -0.604 0.000 1.088 118 R CA 1.025 56.829 56.100 -0.494 0.000 0.984 118 R CB -0.040 29.854 30.300 -0.676 0.000 0.884 118 R HN 0.536 nan 8.270 nan 0.000 0.447 119 H N -0.308 118.718 119.070 -0.074 0.000 2.471 119 H HA 0.182 4.738 4.556 -0.001 0.000 0.234 119 H C -1.937 173.412 175.328 0.035 0.000 1.388 119 H CA -1.835 54.206 56.048 -0.012 0.000 1.198 119 H CB 1.092 30.857 29.762 0.004 0.000 1.714 119 H HN 0.115 nan 8.280 nan 0.000 0.536 120 P HA -0.098 nan 4.420 nan 0.000 0.222 120 P C 1.719 179.063 177.300 0.073 0.000 1.147 120 P CA 0.961 64.073 63.100 0.020 0.000 0.790 120 P CB 0.075 31.735 31.700 -0.066 0.000 0.780 121 G N -0.082 108.773 108.800 0.091 0.000 2.443 121 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.219 121 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.219 121 G C 1.038 175.999 174.900 0.102 0.000 1.131 121 G CA 0.613 45.763 45.100 0.083 0.000 0.775 121 G HN 0.241 nan 8.290 nan 0.000 0.547 122 D N -1.429 119.068 120.400 0.161 0.000 2.540 122 D HA 0.140 4.779 4.640 -0.001 0.000 0.229 122 D C -0.663 175.812 176.300 0.292 0.000 1.250 122 D CA -0.356 53.747 54.000 0.173 0.000 0.817 122 D CB 0.691 41.574 40.800 0.137 0.000 1.060 122 D HN 0.220 nan 8.370 nan 0.000 0.508 123 F N 1.590 121.586 119.950 0.077 0.000 2.623 123 F HA 0.357 4.884 4.527 -0.001 0.000 0.361 123 F C 0.874 176.724 175.800 0.083 0.000 1.469 123 F CA -0.695 57.360 58.000 0.093 0.000 1.126 123 F CB 0.619 39.697 39.000 0.129 0.000 1.221 123 F HN -0.205 nan 8.300 nan 0.000 0.536 124 G N 0.387 109.191 108.800 0.006 0.000 2.525 124 G HA2 0.336 4.295 3.960 -0.001 0.000 0.276 124 G HA3 0.336 4.295 3.960 -0.001 0.000 0.276 124 G C 1.144 175.963 174.900 -0.136 0.000 1.388 124 G CA 0.076 45.157 45.100 -0.032 0.000 1.050 124 G HN 0.459 nan 8.290 nan 0.000 0.520 125 A N -0.740 122.028 122.820 -0.086 0.000 1.877 125 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 125 A C 2.042 179.540 177.584 -0.143 0.000 1.186 125 A CA 2.294 54.268 52.037 -0.105 0.000 0.620 125 A CB -0.548 18.419 19.000 -0.056 0.000 0.822 125 A HN 0.515 nan 8.150 nan 0.000 0.443 126 D N 0.038 120.369 120.400 -0.114 0.000 2.097 126 D HA -0.046 4.593 4.640 -0.001 0.000 0.195 126 D C 2.247 178.458 176.300 -0.149 0.000 0.989 126 D CA 1.612 55.546 54.000 -0.109 0.000 0.827 126 D CB -0.483 40.273 40.800 -0.075 0.000 0.966 126 D HN 0.417 nan 8.370 nan 0.000 0.456 127 A N 0.642 123.354 122.820 -0.181 0.000 1.898 127 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 127 A C 2.144 179.463 177.584 -0.442 0.000 1.181 127 A CA 1.813 53.727 52.037 -0.206 0.000 0.620 127 A CB -0.708 18.227 19.000 -0.109 0.000 0.819 127 A HN 0.260 nan 8.150 nan 0.000 0.442 128 Q N -0.568 118.758 119.800 -0.790 0.000 2.084 128 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 128 Q C 2.036 177.857 176.000 -0.298 0.000 0.978 128 Q CA 1.661 56.922 55.803 -0.902 0.000 0.844 128 Q CB -0.551 27.738 28.738 -0.748 0.000 0.898 128 Q HN 0.564 nan 8.270 nan 0.000 0.426 129 G N 0.298 108.968 108.800 -0.217 0.000 2.440 129 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 129 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 129 G C 1.449 176.281 174.900 -0.113 0.000 1.154 129 G CA 0.917 45.942 45.100 -0.125 0.000 0.767 129 G HN 0.506 nan 8.290 nan 0.000 0.552 130 A N 0.152 122.895 122.820 -0.130 0.000 1.902 130 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 130 A C 2.319 179.839 177.584 -0.106 0.000 1.181 130 A CA 2.245 54.197 52.037 -0.141 0.000 0.623 130 A CB -0.361 18.566 19.000 -0.123 0.000 0.818 130 A HN 0.397 nan 8.150 nan 0.000 0.443 131 M N 0.592 120.192 119.600 -0.000 0.000 2.117 131 M HA -0.120 4.359 4.480 -0.001 0.000 0.262 131 M C 1.699 178.053 176.300 0.090 0.000 1.065 131 M CA 2.195 57.572 55.300 0.127 0.000 1.114 131 M CB -0.849 31.995 32.600 0.408 0.000 1.361 131 M HN 0.501 nan 8.290 nan 0.000 0.408 132 N N 0.048 118.785 118.700 0.062 0.000 2.069 132 N HA -0.215 4.524 4.740 -0.001 0.000 0.191 132 N C 1.712 177.223 175.510 0.002 0.000 1.031 132 N CA 1.926 55.005 53.050 0.048 0.000 0.852 132 N CB -0.204 38.298 38.487 0.024 0.000 1.018 132 N HN 0.461 nan 8.380 nan 0.000 0.423 133 K N -0.525 119.841 120.400 -0.057 0.000 2.063 133 K HA -0.063 4.256 4.320 -0.001 0.000 0.208 133 K C 1.911 178.444 176.600 -0.111 0.000 1.048 133 K CA 1.291 57.518 56.287 -0.101 0.000 0.928 133 K CB -0.280 32.117 32.500 -0.172 0.000 0.713 133 K HN 0.304 nan 8.250 nan 0.000 0.442 134 A N 0.904 123.632 122.820 -0.153 0.000 1.902 134 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 134 A C 2.043 179.666 177.584 0.064 0.000 1.181 134 A CA 1.258 53.228 52.037 -0.112 0.000 0.623 134 A CB -0.557 18.366 19.000 -0.128 0.000 0.818 134 A HN 0.252 nan 8.150 nan 0.000 0.443 135 L N -0.836 120.437 121.223 0.084 0.000 2.156 135 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 135 L C 2.527 179.474 176.870 0.128 0.000 1.095 135 L CA 1.258 56.194 54.840 0.160 0.000 0.770 135 L CB -0.580 41.572 42.059 0.157 0.000 0.914 135 L HN 0.462 nan 8.230 nan 0.000 0.439 136 E N 0.188 120.427 120.200 0.064 0.000 2.077 136 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 136 E C 2.125 178.751 176.600 0.043 0.000 0.989 136 E CA 1.133 57.551 56.400 0.030 0.000 0.800 136 E CB -0.140 29.563 29.700 0.006 0.000 0.746 136 E HN 0.258 nan 8.360 nan 0.000 0.452 137 L N 0.747 122.017 121.223 0.077 0.000 2.046 137 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 137 L C 2.107 179.089 176.870 0.187 0.000 1.077 137 L CA 1.492 56.409 54.840 0.128 0.000 0.747 137 L CB -0.575 41.587 42.059 0.171 0.000 0.896 137 L HN 0.060 nan 8.230 nan 0.000 0.432 138 F N 1.002 120.938 119.950 -0.024 0.000 2.043 138 F HA -0.247 4.280 4.527 0.000 0.000 0.297 138 F C 2.631 178.347 175.800 -0.140 0.000 1.121 138 F CA 2.021 59.935 58.000 -0.144 0.000 1.199 138 F CB -0.669 38.249 39.000 -0.136 0.000 0.968 138 F HN 0.108 nan 8.300 nan 0.000 0.478 139 R N 0.161 120.561 120.500 -0.165 0.000 2.096 139 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 139 R C 2.377 178.546 176.300 -0.218 0.000 1.127 139 R CA 1.484 57.397 56.100 -0.312 0.000 0.968 139 R CB -0.485 29.693 30.300 -0.203 0.000 0.861 139 R HN 0.316 nan 8.270 nan 0.000 0.440 140 K N 0.949 121.292 120.400 -0.095 0.000 2.026 140 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 140 K C 1.264 177.830 176.600 -0.057 0.000 1.048 140 K CA 1.984 58.235 56.287 -0.059 0.000 0.929 140 K CB 0.027 32.523 32.500 -0.006 0.000 0.713 140 K HN 0.013 nan 8.250 nan 0.000 0.439 141 D N 0.754 121.149 120.400 -0.008 0.000 2.144 141 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 141 D C 1.945 178.204 176.300 -0.067 0.000 0.978 141 D CA 0.687 54.706 54.000 0.031 0.000 0.833 141 D CB -0.031 40.887 40.800 0.196 0.000 0.961 141 D HN 0.197 nan 8.370 nan 0.000 0.470 142 I N 1.210 121.650 120.570 -0.217 0.000 2.226 142 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 142 I C 2.391 178.193 176.117 -0.524 0.000 1.100 142 I CA 0.712 61.758 61.300 -0.422 0.000 1.374 142 I CB -1.007 36.566 38.000 -0.713 0.000 1.057 142 I HN -0.107 nan 8.210 nan 0.000 0.413 143 A N 0.864 123.438 122.820 -0.409 0.000 1.908 143 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 143 A C 2.568 180.110 177.584 -0.070 0.000 1.181 143 A CA 2.074 53.961 52.037 -0.250 0.000 0.627 143 A CB -0.748 18.155 19.000 -0.163 0.000 0.818 143 A HN 0.432 nan 8.150 nan 0.000 0.445 144 A N -0.635 122.152 122.820 -0.055 0.000 1.902 144 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 144 A C 2.139 179.750 177.584 0.044 0.000 1.181 144 A CA 1.757 53.796 52.037 0.003 0.000 0.623 144 A CB -0.342 18.662 19.000 0.007 0.000 0.818 144 A HN 0.346 nan 8.150 nan 0.000 0.443 145 K N -1.111 119.315 120.400 0.043 0.000 2.057 145 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 145 K C 1.856 178.587 176.600 0.219 0.000 1.050 145 K CA 1.116 57.466 56.287 0.105 0.000 0.935 145 K CB -0.598 31.959 32.500 0.094 0.000 0.715 145 K HN 0.563 nan 8.250 nan 0.000 0.439 146 Y N 1.856 122.188 120.300 0.053 0.000 2.069 146 Y HA -0.243 4.305 4.550 -0.002 0.000 0.278 146 Y C 2.220 178.164 175.900 0.073 0.000 1.175 146 Y CA 1.263 59.424 58.100 0.102 0.000 1.134 146 Y CB -0.514 38.001 38.460 0.092 0.000 0.965 146 Y HN 0.091 nan 8.280 nan 0.000 0.498 147 K N -0.123 120.394 120.400 0.195 0.000 2.097 147 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 147 K C 1.956 178.602 176.600 0.076 0.000 1.049 147 K CA 1.548 57.890 56.287 0.092 0.000 0.933 147 K CB -0.230 32.300 32.500 0.050 0.000 0.717 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 E N 0.804 121.055 120.200 0.084 0.000 2.110 148 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 148 E C 1.757 178.397 176.600 0.066 0.000 0.988 148 E CA 0.914 57.353 56.400 0.065 0.000 0.804 148 E CB -0.039 29.699 29.700 0.064 0.000 0.745 148 E HN 0.242 nan 8.360 nan 0.000 0.458 149 L N -0.686 120.592 121.223 0.092 0.000 2.554 149 L HA 0.114 4.453 4.340 -0.001 0.000 0.226 149 L C 1.265 178.169 176.870 0.056 0.000 1.137 149 L CA 0.410 55.293 54.840 0.072 0.000 0.863 149 L CB 0.151 42.262 42.059 0.087 0.000 0.985 149 L HN 0.279 nan 8.230 nan 0.000 0.451 150 G N -0.683 108.158 108.800 0.069 0.000 2.140 150 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.211 150 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.211 150 G C -0.328 174.626 174.900 0.090 0.000 1.013 150 G CA -0.340 44.793 45.100 0.055 0.000 0.705 150 G HN 0.227 nan 8.290 nan 0.000 0.508 151 Y N 0.761 121.017 120.300 -0.073 0.000 2.350 151 Y HA 0.585 5.136 4.550 0.002 0.000 0.338 151 Y C 1.272 177.120 175.900 -0.087 0.000 0.961 151 Y CA -0.803 57.211 58.100 -0.142 0.000 1.100 151 Y CB 1.323 39.591 38.460 -0.320 0.000 1.179 151 Y HN 0.153 nan 8.280 nan 0.000 0.454 152 Q N 4.266 123.755 119.800 -0.518 0.000 2.096 152 Q HA 0.102 4.441 4.340 -0.001 0.000 0.204 152 Q C 0.989 176.640 176.000 -0.582 0.000 0.982 152 Q CA 1.402 56.935 55.803 -0.450 0.000 0.850 152 Q CB -0.224 28.314 28.738 -0.333 0.000 0.901 152 Q HN 1.107 nan 8.270 nan 0.000 0.422 153 G N 0.000 108.041 108.800 -1.265 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.698 45.100 -0.669 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925