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 1sct_1_H DATA FIRST_RESID 2 DATA SEQUENCE KVAELANAVV SNADQKDLLR MSWGVLSVDM EGTGLMLMAN LFKTSPSAKG DATA SEQUENCE KFARLGDVSA GKDNSKLRGH SITLMYALQN FVDALDDVER LKCVVEKFAV DATA SEQUENCE NHINRQISAD EFGEIVGPLR QTLKARMGNY FDEDTVAAWA SLVAVVQASL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.589 176.600 -0.018 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 2 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 3 V N 2.752 122.654 119.914 -0.020 0.000 2.295 3 V HA -0.209 3.911 4.120 0.000 0.000 0.246 3 V C 2.206 178.287 176.094 -0.021 0.000 1.049 3 V CA 2.381 64.668 62.300 -0.022 0.000 1.024 3 V CB -0.832 30.979 31.823 -0.019 0.000 0.648 3 V HN 0.879 nan 8.190 nan 0.000 0.447 4 A N -0.403 122.407 122.820 -0.017 0.000 1.883 4 A HA -0.306 4.014 4.320 0.000 0.000 0.217 4 A C 2.250 179.823 177.584 -0.018 0.000 1.186 4 A CA 2.252 54.279 52.037 -0.016 0.000 0.624 4 A CB -0.606 18.386 19.000 -0.014 0.000 0.822 4 A HN 0.604 nan 8.150 nan 0.000 0.444 5 E N -0.400 119.790 120.200 -0.018 0.000 2.058 5 E HA -0.161 4.189 4.350 0.000 0.000 0.194 5 E C 2.007 178.594 176.600 -0.023 0.000 0.997 5 E CA 1.307 57.696 56.400 -0.018 0.000 0.801 5 E CB -0.200 29.491 29.700 -0.016 0.000 0.746 5 E HN 0.632 nan 8.360 nan 0.000 0.450 6 L N -0.062 121.145 121.223 -0.026 0.000 2.056 6 L HA -0.123 4.217 4.340 0.000 0.000 0.207 6 L C 2.599 179.444 176.870 -0.041 0.000 1.078 6 L CA 0.920 55.740 54.840 -0.033 0.000 0.749 6 L CB -0.508 41.530 42.059 -0.035 0.000 0.901 6 L HN 0.198 nan 8.230 nan 0.000 0.433 7 A N 0.351 123.148 122.820 -0.038 0.000 1.902 7 A HA -0.270 4.050 4.320 0.000 0.000 0.217 7 A C 2.030 179.591 177.584 -0.038 0.000 1.181 7 A CA 2.279 54.292 52.037 -0.040 0.000 0.623 7 A CB -0.842 18.142 19.000 -0.026 0.000 0.818 7 A HN 0.489 nan 8.150 nan 0.000 0.443 8 N N -0.333 118.349 118.700 -0.030 0.000 2.142 8 N HA -0.055 4.685 4.740 0.000 0.000 0.186 8 N C 1.816 177.307 175.510 -0.032 0.000 1.023 8 N CA 1.341 54.375 53.050 -0.027 0.000 0.852 8 N CB -0.251 38.223 38.487 -0.022 0.000 0.998 8 N HN 0.396 nan 8.380 nan 0.000 0.424 9 A N 0.014 122.814 122.820 -0.034 0.000 1.902 9 A HA -0.104 4.216 4.320 0.000 0.000 0.217 9 A C 2.316 179.871 177.584 -0.047 0.000 1.181 9 A CA 1.355 53.370 52.037 -0.036 0.000 0.623 9 A CB -0.891 18.088 19.000 -0.035 0.000 0.818 9 A HN 0.181 nan 8.150 nan 0.000 0.443 10 V N -0.468 119.411 119.914 -0.059 0.000 2.255 10 V HA -0.246 3.874 4.120 0.000 0.000 0.247 10 V C 2.554 178.605 176.094 -0.072 0.000 1.051 10 V CA 2.146 64.398 62.300 -0.079 0.000 1.018 10 V CB -0.786 30.977 31.823 -0.099 0.000 0.641 10 V HN 0.369 nan 8.190 nan 0.000 0.445 11 V N -0.108 119.771 119.914 -0.057 0.000 2.515 11 V HA -0.179 3.941 4.120 0.000 0.000 0.250 11 V C 2.378 178.447 176.094 -0.040 0.000 1.058 11 V CA 2.123 64.394 62.300 -0.047 0.000 1.064 11 V CB -0.368 31.434 31.823 -0.035 0.000 0.675 11 V HN 0.570 nan 8.190 nan 0.000 0.461 12 S N -0.390 115.287 115.700 -0.037 0.000 2.496 12 S HA 0.007 4.477 4.470 0.000 0.000 0.224 12 S C 1.121 175.701 174.600 -0.034 0.000 0.996 12 S CA 0.133 58.314 58.200 -0.031 0.000 0.927 12 S CB -0.296 62.888 63.200 -0.027 0.000 0.774 12 S HN 0.566 nan 8.310 nan 0.000 0.524 13 N N 1.817 120.491 118.700 -0.043 0.000 2.439 13 N HA 0.356 5.096 4.740 0.000 0.000 0.243 13 N C 0.672 176.155 175.510 -0.046 0.000 1.088 13 N CA -0.026 52.998 53.050 -0.044 0.000 0.940 13 N CB 1.085 39.541 38.487 -0.052 0.000 1.180 13 N HN 0.168 nan 8.380 nan 0.000 0.505 14 A N 3.549 126.348 122.820 -0.036 0.000 1.898 14 A HA -0.113 4.207 4.320 0.000 0.000 0.216 14 A C 1.595 179.158 177.584 -0.035 0.000 1.181 14 A CA 1.188 53.205 52.037 -0.033 0.000 0.620 14 A CB -0.078 18.908 19.000 -0.024 0.000 0.819 14 A HN 0.634 nan 8.150 nan 0.000 0.442 15 D N -0.558 119.822 120.400 -0.033 0.000 2.117 15 D HA -0.153 4.488 4.640 0.000 0.000 0.198 15 D C 2.074 178.348 176.300 -0.044 0.000 0.982 15 D CA 1.254 55.235 54.000 -0.032 0.000 0.828 15 D CB -0.358 40.425 40.800 -0.028 0.000 0.967 15 D HN 0.575 nan 8.370 nan 0.000 0.464 16 Q N 0.449 120.214 119.800 -0.058 0.000 2.135 16 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 16 Q C 1.983 177.918 176.000 -0.108 0.000 0.981 16 Q CA 1.102 56.854 55.803 -0.084 0.000 0.856 16 Q CB 0.090 28.769 28.738 -0.097 0.000 0.902 16 Q HN 0.220 nan 8.270 nan 0.000 0.425 17 K N 0.182 120.527 120.400 -0.092 0.000 2.211 17 K HA -0.128 4.192 4.320 0.000 0.000 0.203 17 K C 1.487 178.048 176.600 -0.065 0.000 1.050 17 K CA 1.153 57.382 56.287 -0.096 0.000 0.945 17 K CB 0.146 32.603 32.500 -0.071 0.000 0.732 17 K HN 0.170 nan 8.250 nan 0.000 0.451 18 D N 0.893 121.268 120.400 -0.041 0.000 2.117 18 D HA -0.103 4.537 4.640 0.000 0.000 0.198 18 D C 1.867 178.165 176.300 -0.003 0.000 0.982 18 D CA 1.002 54.993 54.000 -0.014 0.000 0.828 18 D CB -0.027 40.767 40.800 -0.010 0.000 0.967 18 D HN 0.133 nan 8.370 nan 0.000 0.464 19 L N 0.243 121.453 121.223 -0.022 0.000 2.093 19 L HA -0.089 4.251 4.340 0.000 0.000 0.208 19 L C 2.552 179.431 176.870 0.015 0.000 1.085 19 L CA 0.504 55.345 54.840 0.002 0.000 0.755 19 L CB -0.340 41.708 42.059 -0.019 0.000 0.904 19 L HN 0.001 nan 8.230 nan 0.000 0.435 20 L N -0.503 120.659 121.223 -0.102 0.000 2.017 20 L HA -0.189 4.151 4.340 0.000 0.000 0.208 20 L C 2.847 179.758 176.870 0.069 0.000 1.073 20 L CA 1.408 56.128 54.840 -0.200 0.000 0.745 20 L CB -0.438 41.357 42.059 -0.440 0.000 0.894 20 L HN 0.177 nan 8.230 nan 0.000 0.432 21 R N -0.712 119.824 120.500 0.060 0.000 2.090 21 R HA -0.124 4.216 4.340 0.000 0.000 0.228 21 R C 2.279 178.693 176.300 0.189 0.000 1.110 21 R CA 1.252 57.443 56.100 0.151 0.000 0.973 21 R CB -0.253 30.096 30.300 0.081 0.000 0.869 21 R HN 0.356 nan 8.270 nan 0.000 0.440 22 M N 0.835 120.515 119.600 0.133 0.000 2.132 22 M HA -0.145 4.335 4.480 0.000 0.000 0.263 22 M C 1.921 178.315 176.300 0.156 0.000 1.065 22 M CA 2.100 57.469 55.300 0.114 0.000 1.122 22 M CB 0.047 32.692 32.600 0.075 0.000 1.365 22 M HN 0.141 nan 8.290 nan 0.000 0.411 23 S N -0.585 115.257 115.700 0.237 0.000 2.436 23 S HA -0.166 4.304 4.470 0.000 0.000 0.228 23 S C 1.867 176.654 174.600 0.310 0.000 1.014 23 S CA 0.504 58.867 58.200 0.271 0.000 0.950 23 S CB -1.215 62.214 63.200 0.382 0.000 0.784 23 S HN 0.805 nan 8.310 nan 0.000 0.504 24 W N 2.782 124.239 121.300 0.263 0.000 2.358 24 W HA -0.080 4.580 4.660 0.000 0.000 0.303 24 W C 2.107 178.688 176.519 0.104 0.000 1.208 24 W CA 1.123 58.604 57.345 0.227 0.000 1.274 24 W CB -0.729 28.883 29.460 0.253 0.000 1.138 24 W HN 0.462 nan 8.180 nan 0.000 0.515 25 G N 0.503 109.312 108.800 0.014 0.000 2.485 25 G HA2 -0.256 3.704 3.960 0.000 0.000 0.221 25 G HA3 -0.256 3.704 3.960 0.000 0.000 0.221 25 G C 1.288 176.087 174.900 -0.168 0.000 1.115 25 G CA 1.427 46.468 45.100 -0.097 0.000 0.751 25 G HN 0.260 nan 8.290 nan 0.000 0.567 26 V N 0.150 119.988 119.914 -0.127 0.000 2.685 26 V HA 0.131 4.251 4.120 0.000 0.000 0.244 26 V C 2.699 178.666 176.094 -0.211 0.000 1.054 26 V CA 0.599 62.825 62.300 -0.123 0.000 1.076 26 V CB -0.043 31.759 31.823 -0.035 0.000 0.725 26 V HN 0.306 nan 8.190 nan 0.000 0.467 27 L N 1.019 122.076 121.223 -0.277 0.000 2.275 27 L HA -0.079 4.261 4.340 0.000 0.000 0.215 27 L C 2.299 178.800 176.870 -0.614 0.000 1.119 27 L CA 1.641 56.260 54.840 -0.369 0.000 0.790 27 L CB -0.451 41.426 42.059 -0.303 0.000 0.919 27 L HN 0.521 nan 8.230 nan 0.000 0.443 28 S N -2.138 113.029 115.700 -0.888 0.000 2.575 28 S HA 0.037 4.508 4.470 0.000 0.000 0.215 28 S C 1.676 176.014 174.600 -0.437 0.000 0.966 28 S CA -0.161 57.508 58.200 -0.886 0.000 0.911 28 S CB 0.096 62.489 63.200 -1.345 0.000 0.780 28 S HN 0.088 nan 8.310 nan 0.000 0.514 29 V N 1.777 121.505 119.914 -0.310 0.000 2.407 29 V HA -0.064 4.056 4.120 0.000 0.000 0.248 29 V C 0.804 176.808 176.094 -0.149 0.000 1.055 29 V CA 2.066 64.255 62.300 -0.184 0.000 1.049 29 V CB -0.465 31.277 31.823 -0.135 0.000 0.662 29 V HN 0.615 nan 8.190 nan 0.000 0.455 30 D N -1.502 118.799 120.400 -0.165 0.000 2.378 30 D HA 0.255 4.895 4.640 0.000 0.000 0.265 30 D C 0.939 177.157 176.300 -0.138 0.000 1.229 30 D CA -0.262 53.667 54.000 -0.118 0.000 0.914 30 D CB 0.622 41.368 40.800 -0.089 0.000 1.140 30 D HN -0.089 nan 8.370 nan 0.000 0.516 31 M N 1.067 120.585 119.600 -0.135 0.000 2.067 31 M HA -0.097 4.383 4.480 0.000 0.000 0.260 31 M C 1.858 178.124 176.300 -0.057 0.000 1.069 31 M CA 1.388 56.611 55.300 -0.129 0.000 1.117 31 M CB -0.705 31.824 32.600 -0.119 0.000 1.334 31 M HN 0.568 nan 8.290 nan 0.000 0.407 32 E N 0.161 120.353 120.200 -0.014 0.000 2.023 32 E HA -0.170 4.180 4.350 0.000 0.000 0.196 32 E C 2.089 178.674 176.600 -0.025 0.000 1.003 32 E CA 1.676 58.076 56.400 -0.000 0.000 0.809 32 E CB -0.332 29.377 29.700 0.014 0.000 0.755 32 E HN 0.499 nan 8.360 nan 0.000 0.449 33 G N -0.374 108.404 108.800 -0.037 0.000 2.440 33 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 33 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 33 G C 1.641 176.503 174.900 -0.064 0.000 1.154 33 G CA 1.399 46.472 45.100 -0.045 0.000 0.767 33 G HN 0.318 nan 8.290 nan 0.000 0.552 34 T N 0.708 115.209 114.554 -0.088 0.000 2.867 34 T HA 0.027 4.377 4.350 0.000 0.000 0.268 34 T C 2.467 177.109 174.700 -0.097 0.000 1.057 34 T CA 1.267 63.302 62.100 -0.108 0.000 1.136 34 T CB -0.331 68.444 68.868 -0.155 0.000 0.874 34 T HN 0.357 nan 8.240 nan 0.000 0.466 35 G N 1.240 109.993 108.800 -0.078 0.000 2.408 35 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 35 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 35 G C 1.426 176.286 174.900 -0.068 0.000 1.150 35 G CA 0.316 45.373 45.100 -0.070 0.000 0.776 35 G HN 0.312 nan 8.290 nan 0.000 0.542 36 L N 0.386 121.581 121.223 -0.046 0.000 2.056 36 L HA 0.158 4.498 4.340 0.000 0.000 0.207 36 L C 2.788 179.631 176.870 -0.045 0.000 1.078 36 L CA 1.610 56.433 54.840 -0.027 0.000 0.749 36 L CB -0.642 41.409 42.059 -0.013 0.000 0.901 36 L HN 0.315 nan 8.230 nan 0.000 0.433 37 M N -1.746 117.817 119.600 -0.061 0.000 2.117 37 M HA -0.223 4.258 4.480 0.000 0.000 0.262 37 M C 2.176 178.415 176.300 -0.101 0.000 1.065 37 M CA 1.677 56.934 55.300 -0.072 0.000 1.114 37 M CB -0.120 32.434 32.600 -0.077 0.000 1.361 37 M HN 0.283 nan 8.290 nan 0.000 0.408 38 L N 1.118 122.268 121.223 -0.123 0.000 1.994 38 L HA -0.221 4.119 4.340 0.000 0.000 0.208 38 L C 2.243 178.987 176.870 -0.210 0.000 1.071 38 L CA 1.983 56.728 54.840 -0.158 0.000 0.745 38 L CB -0.660 41.304 42.059 -0.159 0.000 0.892 38 L HN 0.362 nan 8.230 nan 0.000 0.431 39 M N -0.815 118.651 119.600 -0.224 0.000 2.175 39 M HA -0.107 4.373 4.480 0.000 0.000 0.264 39 M C 2.394 178.487 176.300 -0.344 0.000 1.063 39 M CA 1.631 56.695 55.300 -0.394 0.000 1.119 39 M CB -1.499 30.936 32.600 -0.274 0.000 1.377 39 M HN 0.459 nan 8.290 nan 0.000 0.415 40 A N 0.937 123.698 122.820 -0.098 0.000 1.902 40 A HA -0.170 4.150 4.320 0.000 0.000 0.217 40 A C 2.012 179.584 177.584 -0.021 0.000 1.181 40 A CA 1.662 53.715 52.037 0.028 0.000 0.623 40 A CB -0.723 18.287 19.000 0.017 0.000 0.818 40 A HN 0.483 nan 8.150 nan 0.000 0.443 41 N N -0.309 118.336 118.700 -0.091 0.000 2.188 41 N HA -0.124 4.616 4.740 0.000 0.000 0.184 41 N C 1.646 177.078 175.510 -0.129 0.000 1.018 41 N CA 1.430 54.424 53.050 -0.093 0.000 0.858 41 N CB -0.459 37.964 38.487 -0.107 0.000 0.989 41 N HN 0.429 nan 8.380 nan 0.000 0.426 42 L N 0.441 121.510 121.223 -0.256 0.000 2.017 42 L HA -0.066 4.274 4.340 0.000 0.000 0.208 42 L C 1.732 178.471 176.870 -0.218 0.000 1.073 42 L CA 1.508 56.160 54.840 -0.313 0.000 0.745 42 L CB -0.734 41.001 42.059 -0.541 0.000 0.894 42 L HN -0.062 nan 8.230 nan 0.000 0.432 43 F N 0.129 120.038 119.950 -0.069 0.000 2.333 43 F HA -0.160 4.367 4.527 0.000 0.000 0.300 43 F C 2.355 178.141 175.800 -0.024 0.000 1.083 43 F CA 1.081 59.056 58.000 -0.043 0.000 1.395 43 F CB -0.842 38.120 39.000 -0.065 0.000 1.056 43 F HN 0.122 nan 8.300 nan 0.000 0.529 44 K N -0.578 119.898 120.400 0.127 0.000 2.031 44 K HA -0.095 4.225 4.320 0.000 0.000 0.205 44 K C 2.107 178.731 176.600 0.041 0.000 1.049 44 K CA 1.720 58.046 56.287 0.064 0.000 0.939 44 K CB -0.538 31.977 32.500 0.026 0.000 0.717 44 K HN 0.105 nan 8.250 nan 0.000 0.438 45 T N 0.788 115.352 114.554 0.017 0.000 2.746 45 T HA -0.052 4.298 4.350 0.000 0.000 0.267 45 T C 0.650 175.366 174.700 0.028 0.000 1.039 45 T CA 1.084 63.187 62.100 0.005 0.000 1.142 45 T CB 0.045 68.897 68.868 -0.027 0.000 0.866 45 T HN 0.056 nan 8.240 nan 0.000 0.444 46 S N 1.599 117.331 115.700 0.053 0.000 2.542 46 S HA 0.271 4.741 4.470 0.000 0.000 0.245 46 S C -1.834 172.846 174.600 0.133 0.000 1.325 46 S CA -1.142 57.106 58.200 0.081 0.000 1.176 46 S CB 1.888 65.138 63.200 0.082 0.000 1.045 46 S HN 0.245 nan 8.310 nan 0.000 0.481 47 P HA -0.216 nan 4.420 nan 0.000 0.217 47 P C 1.538 178.903 177.300 0.108 0.000 1.148 47 P CA 1.469 64.626 63.100 0.095 0.000 0.834 47 P CB 0.066 31.800 31.700 0.057 0.000 0.783 48 S N -0.182 115.583 115.700 0.109 0.000 2.414 48 S HA 0.047 4.517 4.470 0.000 0.000 0.227 48 S C 2.283 176.985 174.600 0.171 0.000 1.022 48 S CA 0.777 59.042 58.200 0.108 0.000 0.958 48 S CB -1.235 62.015 63.200 0.082 0.000 0.797 48 S HN 0.146 nan 8.310 nan 0.000 0.493 49 A N 2.350 125.322 122.820 0.254 0.000 1.978 49 A HA -0.088 4.232 4.320 0.000 0.000 0.220 49 A C 2.218 180.175 177.584 0.622 0.000 1.170 49 A CA 1.592 53.880 52.037 0.419 0.000 0.636 49 A CB -0.733 18.530 19.000 0.439 0.000 0.810 49 A HN 0.568 nan 8.150 nan 0.000 0.448 50 K N -0.995 119.680 120.400 0.457 0.000 2.173 50 K HA -0.192 4.128 4.320 0.000 0.000 0.207 50 K C 1.998 178.665 176.600 0.111 0.000 1.046 50 K CA 1.253 57.614 56.287 0.123 0.000 0.929 50 K CB -0.421 32.043 32.500 -0.059 0.000 0.720 50 K HN 0.536 nan 8.250 nan 0.000 0.453 51 G N 1.033 109.904 108.800 0.117 0.000 2.403 51 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 51 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 51 G C 1.408 176.331 174.900 0.037 0.000 1.154 51 G CA 0.249 45.384 45.100 0.058 0.000 0.784 51 G HN 0.104 nan 8.290 nan 0.000 0.538 52 K N -0.058 120.363 120.400 0.036 0.000 2.288 52 K HA 0.084 4.404 4.320 0.000 0.000 0.201 52 K C 0.766 177.183 176.600 -0.306 0.000 1.048 52 K CA 0.322 56.522 56.287 -0.146 0.000 0.956 52 K CB -0.116 32.256 32.500 -0.214 0.000 0.746 52 K HN 0.426 nan 8.250 nan 0.000 0.461 53 F N 0.118 120.104 119.950 0.060 0.000 2.750 53 F HA 0.240 4.767 4.527 0.000 0.000 0.297 53 F C 1.615 177.396 175.800 -0.032 0.000 1.138 53 F CA -0.431 57.585 58.000 0.027 0.000 1.346 53 F CB -0.090 38.996 39.000 0.143 0.000 0.965 53 F HN -0.121 nan 8.300 nan 0.000 0.514 54 A N 0.453 123.314 122.820 0.068 0.000 1.986 54 A HA -0.244 4.076 4.320 0.000 0.000 0.220 54 A C 2.523 180.122 177.584 0.024 0.000 1.171 54 A CA 1.725 53.778 52.037 0.025 0.000 0.640 54 A CB -0.610 18.393 19.000 0.004 0.000 0.811 54 A HN 0.415 nan 8.150 nan 0.000 0.451 55 R N -0.049 120.471 120.500 0.033 0.000 2.105 55 R HA -0.098 4.242 4.340 0.000 0.000 0.239 55 R C 1.612 177.939 176.300 0.044 0.000 1.135 55 R CA 1.625 57.744 56.100 0.033 0.000 0.967 55 R CB -0.427 29.893 30.300 0.034 0.000 0.861 55 R HN 0.564 nan 8.270 nan 0.000 0.442 56 L N 0.227 121.490 121.223 0.068 0.000 2.549 56 L HA 0.040 4.380 4.340 0.000 0.000 0.229 56 L C 1.559 178.438 176.870 0.016 0.000 1.158 56 L CA 0.596 55.471 54.840 0.058 0.000 0.842 56 L CB -0.758 41.352 42.059 0.085 0.000 0.952 56 L HN 0.588 nan 8.230 nan 0.000 0.452 57 G N 0.677 109.476 108.800 -0.001 0.000 2.531 57 G HA2 -0.370 3.590 3.960 0.000 0.000 0.274 57 G HA3 -0.370 3.590 3.960 0.000 0.000 0.274 57 G C -0.136 174.729 174.900 -0.058 0.000 1.159 57 G CA 0.194 45.280 45.100 -0.022 0.000 0.969 57 G HN 0.310 nan 8.290 nan 0.000 0.554 58 D N 0.962 121.330 120.400 -0.055 0.000 2.498 58 D HA 0.413 5.053 4.640 0.000 0.000 0.229 58 D C 1.700 177.943 176.300 -0.096 0.000 1.188 58 D CA 0.576 54.530 54.000 -0.077 0.000 1.028 58 D CB 0.547 41.317 40.800 -0.050 0.000 1.087 58 D HN 0.392 nan 8.370 nan 0.000 0.510 59 V N 2.519 122.327 119.914 -0.176 0.000 2.660 59 V HA -0.266 3.854 4.120 0.000 0.000 0.257 59 V C 2.193 178.190 176.094 -0.162 0.000 1.088 59 V CA 2.235 64.381 62.300 -0.256 0.000 1.106 59 V CB -0.417 31.029 31.823 -0.628 0.000 0.686 59 V HN 0.638 nan 8.190 nan 0.000 0.481 60 S N -0.229 115.394 115.700 -0.129 0.000 2.561 60 S HA 0.126 4.596 4.470 0.000 0.000 0.225 60 S C 1.745 176.325 174.600 -0.034 0.000 0.977 60 S CA 0.692 58.851 58.200 -0.068 0.000 0.926 60 S CB 0.015 63.175 63.200 -0.066 0.000 0.769 60 S HN 0.559 nan 8.310 nan 0.000 0.533 61 A N 1.131 123.932 122.820 -0.032 0.000 2.238 61 A HA 0.562 4.882 4.320 0.000 0.000 0.208 61 A C 1.723 179.305 177.584 -0.004 0.000 1.177 61 A CA 0.580 52.608 52.037 -0.016 0.000 0.804 61 A CB -1.277 17.714 19.000 -0.015 0.000 0.823 61 A HN 1.196 nan 8.150 nan 0.000 0.482 62 G N 0.265 109.066 108.800 0.003 0.000 2.591 62 G HA2 -0.434 3.526 3.960 0.000 0.000 0.298 62 G HA3 -0.434 3.526 3.960 0.000 0.000 0.298 62 G C 1.100 176.010 174.900 0.017 0.000 1.195 62 G CA 0.768 45.878 45.100 0.016 0.000 0.989 62 G HN 0.467 nan 8.290 nan 0.000 0.551 63 K N 1.017 121.425 120.400 0.012 0.000 2.283 63 K HA -0.032 4.288 4.320 0.000 0.000 0.202 63 K C 0.833 177.439 176.600 0.011 0.000 1.048 63 K CA 1.283 57.577 56.287 0.012 0.000 0.948 63 K CB -0.175 32.329 32.500 0.006 0.000 0.742 63 K HN 0.482 nan 8.250 nan 0.000 0.458 64 D N 1.345 121.749 120.400 0.007 0.000 2.676 64 D HA -0.030 4.610 4.640 0.000 0.000 0.239 64 D C -0.415 175.888 176.300 0.006 0.000 1.213 64 D CA 0.321 54.324 54.000 0.005 0.000 0.835 64 D CB -0.138 40.662 40.800 0.000 0.000 1.009 64 D HN 0.100 nan 8.370 nan 0.000 0.479 65 N N 0.432 119.139 118.700 0.012 0.000 2.699 65 N HA -0.084 4.656 4.740 0.000 0.000 0.271 65 N C 0.701 176.227 175.510 0.027 0.000 1.216 65 N CA -0.221 52.837 53.050 0.014 0.000 0.844 65 N CB 1.240 39.732 38.487 0.009 0.000 1.462 65 N HN -0.161 nan 8.380 nan 0.000 0.555 66 S N 2.664 118.379 115.700 0.026 0.000 2.453 66 S HA -0.028 4.442 4.470 0.000 0.000 0.231 66 S C 1.384 176.013 174.600 0.048 0.000 1.005 66 S CA 0.702 58.921 58.200 0.033 0.000 0.949 66 S CB 0.063 63.278 63.200 0.025 0.000 0.774 66 S HN 0.544 nan 8.310 nan 0.000 0.510 67 K N 0.402 120.834 120.400 0.053 0.000 2.103 67 K HA 0.109 4.429 4.320 0.000 0.000 0.204 67 K C 2.062 178.731 176.600 0.115 0.000 1.052 67 K CA 1.085 57.418 56.287 0.077 0.000 0.945 67 K CB -0.385 32.156 32.500 0.068 0.000 0.722 67 K HN 0.325 nan 8.250 nan 0.000 0.443 68 L N 1.603 122.885 121.223 0.099 0.000 2.056 68 L HA -0.132 4.208 4.340 0.000 0.000 0.207 68 L C 2.419 179.365 176.870 0.128 0.000 1.078 68 L CA 1.546 56.464 54.840 0.130 0.000 0.749 68 L CB -0.326 41.786 42.059 0.089 0.000 0.901 68 L HN 0.022 nan 8.230 nan 0.000 0.433 69 R N -0.671 119.877 120.500 0.081 0.000 2.083 69 R HA -0.144 4.196 4.340 0.000 0.000 0.237 69 R C 2.143 178.480 176.300 0.062 0.000 1.137 69 R CA 1.518 57.654 56.100 0.059 0.000 0.951 69 R CB -0.810 29.515 30.300 0.041 0.000 0.851 69 R HN 0.548 nan 8.270 nan 0.000 0.434 70 G N -0.754 108.090 108.800 0.073 0.000 2.422 70 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 70 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 70 G C 1.245 176.191 174.900 0.078 0.000 1.146 70 G CA 1.197 46.337 45.100 0.067 0.000 0.769 70 G HN 0.518 nan 8.290 nan 0.000 0.547 71 H N 0.897 120.008 119.070 0.067 0.000 2.363 71 H HA 0.048 4.604 4.556 0.000 0.000 0.301 71 H C 2.675 178.044 175.328 0.069 0.000 1.074 71 H CA 1.872 57.971 56.048 0.085 0.000 1.354 71 H CB -0.088 29.743 29.762 0.116 0.000 1.397 71 H HN 0.249 nan 8.280 nan 0.000 0.516 72 S N -0.142 115.491 115.700 -0.111 0.000 2.382 72 S HA -0.096 4.374 4.470 0.000 0.000 0.228 72 S C 2.224 176.779 174.600 -0.075 0.000 1.027 72 S CA 1.351 59.481 58.200 -0.118 0.000 0.991 72 S CB -0.182 63.014 63.200 -0.006 0.000 0.823 72 S HN 0.409 nan 8.310 nan 0.000 0.469 73 I N 1.251 121.820 120.570 -0.001 0.000 2.286 73 I HA -0.137 4.033 4.170 0.000 0.000 0.245 73 I C 2.364 178.596 176.117 0.191 0.000 1.104 73 I CA 1.076 62.441 61.300 0.108 0.000 1.397 73 I CB -0.646 37.425 38.000 0.119 0.000 1.072 73 I HN 0.242 nan 8.210 nan 0.000 0.417 74 T N 1.378 115.969 114.554 0.061 0.000 2.867 74 T HA -0.119 4.231 4.350 0.000 0.000 0.268 74 T C 1.984 176.696 174.700 0.021 0.000 1.057 74 T CA 0.827 62.969 62.100 0.070 0.000 1.136 74 T CB -0.199 68.662 68.868 -0.012 0.000 0.874 74 T HN 0.286 nan 8.240 nan 0.000 0.466 75 L N 0.473 121.621 121.223 -0.124 0.000 2.046 75 L HA -0.103 4.237 4.340 0.000 0.000 0.208 75 L C 2.305 179.147 176.870 -0.047 0.000 1.077 75 L CA 1.447 56.204 54.840 -0.137 0.000 0.747 75 L CB -0.332 41.612 42.059 -0.191 0.000 0.896 75 L HN 0.253 nan 8.230 nan 0.000 0.432 76 M N -1.274 118.339 119.600 0.022 0.000 2.213 76 M HA -0.226 4.254 4.480 0.000 0.000 0.263 76 M C 2.130 178.441 176.300 0.019 0.000 1.062 76 M CA 1.624 56.967 55.300 0.072 0.000 1.105 76 M CB -1.269 31.340 32.600 0.015 0.000 1.385 76 M HN 0.245 nan 8.290 nan 0.000 0.417 77 Y N 0.085 120.420 120.300 0.059 0.000 2.457 77 Y HA 0.023 4.573 4.550 0.000 0.000 0.292 77 Y C 2.495 178.359 175.900 -0.059 0.000 1.125 77 Y CA 1.067 59.194 58.100 0.045 0.000 1.254 77 Y CB -0.720 37.763 38.460 0.038 0.000 1.012 77 Y HN 0.258 nan 8.280 nan 0.000 0.555 78 A N -0.104 122.683 122.820 -0.055 0.000 1.930 78 A HA -0.108 4.212 4.320 0.000 0.000 0.217 78 A C 2.126 179.418 177.584 -0.486 0.000 1.175 78 A CA 1.271 53.082 52.037 -0.376 0.000 0.627 78 A CB -0.857 17.676 19.000 -0.779 0.000 0.815 78 A HN 0.465 nan 8.150 nan 0.000 0.443 79 L N -1.211 119.865 121.223 -0.245 0.000 2.109 79 L HA -0.171 4.169 4.340 0.000 0.000 0.207 79 L C 2.787 179.367 176.870 -0.482 0.000 1.086 79 L CA 1.452 56.210 54.840 -0.136 0.000 0.760 79 L CB -0.457 41.590 42.059 -0.020 0.000 0.910 79 L HN 0.449 nan 8.230 nan 0.000 0.437 80 Q N 0.824 120.257 119.800 -0.612 0.000 2.096 80 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 80 Q C 1.997 177.842 176.000 -0.259 0.000 0.982 80 Q CA 1.901 57.377 55.803 -0.544 0.000 0.850 80 Q CB -0.315 28.365 28.738 -0.098 0.000 0.901 80 Q HN 0.323 nan 8.270 nan 0.000 0.422 81 N N -0.645 117.961 118.700 -0.156 0.000 2.069 81 N HA -0.163 4.577 4.740 0.000 0.000 0.191 81 N C 1.366 176.854 175.510 -0.037 0.000 1.031 81 N CA 1.500 54.504 53.050 -0.078 0.000 0.852 81 N CB -0.361 38.099 38.487 -0.045 0.000 1.018 81 N HN 0.251 nan 8.380 nan 0.000 0.423 82 F N 0.861 120.807 119.950 -0.007 0.000 2.069 82 F HA -0.090 4.437 4.527 0.000 0.000 0.298 82 F C 2.591 178.306 175.800 -0.141 0.000 1.113 82 F CA 0.609 58.588 58.000 -0.034 0.000 1.214 82 F CB -1.108 37.882 39.000 -0.017 0.000 0.978 82 F HN -0.130 nan 8.300 nan 0.000 0.474 83 V N 0.016 119.894 119.914 -0.059 0.000 2.469 83 V HA -0.263 3.857 4.120 0.000 0.000 0.251 83 V C 1.685 177.720 176.094 -0.099 0.000 1.064 83 V CA 2.030 64.219 62.300 -0.185 0.000 1.066 83 V CB -0.572 30.981 31.823 -0.450 0.000 0.667 83 V HN 0.232 nan 8.190 nan 0.000 0.461 84 D N -0.007 120.353 120.400 -0.068 0.000 2.347 84 D HA 0.075 4.715 4.640 0.000 0.000 0.213 84 D C 1.778 178.079 176.300 0.002 0.000 0.985 84 D CA 1.078 55.066 54.000 -0.020 0.000 0.879 84 D CB 0.101 40.898 40.800 -0.005 0.000 0.919 84 D HN 0.470 nan 8.370 nan 0.000 0.526 85 A N -0.053 122.779 122.820 0.020 0.000 2.345 85 A HA 0.177 4.497 4.320 0.000 0.000 0.225 85 A C 1.802 179.392 177.584 0.010 0.000 1.243 85 A CA -0.172 51.883 52.037 0.030 0.000 0.875 85 A CB -0.323 18.721 19.000 0.072 0.000 0.929 85 A HN 0.152 nan 8.150 nan 0.000 0.502 86 L N -0.673 120.542 121.223 -0.014 0.000 2.465 86 L HA -0.051 4.289 4.340 0.000 0.000 0.224 86 L C 0.798 177.650 176.870 -0.031 0.000 1.145 86 L CA 0.643 55.460 54.840 -0.039 0.000 0.834 86 L CB -0.045 41.971 42.059 -0.071 0.000 0.944 86 L HN 0.254 nan 8.230 nan 0.000 0.451 87 D N -1.100 119.289 120.400 -0.018 0.000 2.369 87 D HA 0.051 4.691 4.640 0.000 0.000 0.211 87 D C 0.042 176.335 176.300 -0.011 0.000 1.077 87 D CA 0.438 54.429 54.000 -0.015 0.000 0.842 87 D CB 0.590 41.384 40.800 -0.010 0.000 0.947 87 D HN 0.092 nan 8.370 nan 0.000 0.509 88 D N 0.649 121.044 120.400 -0.007 0.000 2.476 88 D HA 0.072 4.712 4.640 0.000 0.000 0.251 88 D C 1.337 177.634 176.300 -0.004 0.000 1.291 88 D CA -0.519 53.478 54.000 -0.005 0.000 0.939 88 D CB 1.872 42.672 40.800 -0.001 0.000 1.221 88 D HN -0.312 nan 8.370 nan 0.000 0.567 89 V N 3.767 123.676 119.914 -0.009 0.000 2.282 89 V HA -0.243 3.877 4.120 0.000 0.000 0.249 89 V C 2.102 178.193 176.094 -0.005 0.000 1.057 89 V CA 1.722 64.016 62.300 -0.010 0.000 1.032 89 V CB -0.132 31.683 31.823 -0.013 0.000 0.645 89 V HN 0.562 nan 8.190 nan 0.000 0.447 90 E N -0.188 120.009 120.200 -0.005 0.000 2.072 90 E HA -0.226 4.124 4.350 0.000 0.000 0.191 90 E C 2.233 178.831 176.600 -0.003 0.000 0.985 90 E CA 1.312 57.708 56.400 -0.005 0.000 0.801 90 E CB -0.449 29.246 29.700 -0.007 0.000 0.750 90 E HN 0.609 nan 8.360 nan 0.000 0.452 91 R N 0.762 121.262 120.500 0.000 0.000 2.073 91 R HA -0.060 4.280 4.340 0.000 0.000 0.234 91 R C 2.443 178.755 176.300 0.020 0.000 1.134 91 R CA 0.928 57.030 56.100 0.004 0.000 0.952 91 R CB -0.334 29.970 30.300 0.006 0.000 0.850 91 R HN 0.151 nan 8.270 nan 0.000 0.433 92 L N 0.997 122.239 121.223 0.031 0.000 2.083 92 L HA -0.167 4.173 4.340 0.000 0.000 0.209 92 L C 1.878 178.783 176.870 0.059 0.000 1.083 92 L CA 1.796 56.675 54.840 0.065 0.000 0.752 92 L CB -0.353 41.730 42.059 0.040 0.000 0.899 92 L HN 0.320 nan 8.230 nan 0.000 0.433 93 K N -0.405 120.009 120.400 0.023 0.000 2.026 93 K HA -0.216 4.104 4.320 0.000 0.000 0.208 93 K C 2.212 178.816 176.600 0.007 0.000 1.048 93 K CA 1.779 58.074 56.287 0.013 0.000 0.929 93 K CB -0.438 32.060 32.500 -0.002 0.000 0.713 93 K HN 0.593 nan 8.250 nan 0.000 0.439 94 C N 0.275 119.569 119.300 -0.009 0.000 2.435 94 C HA -0.007 4.453 4.460 0.000 0.000 0.279 94 C C 2.633 177.581 174.990 -0.070 0.000 1.321 94 C CA 0.347 59.343 59.018 -0.036 0.000 1.752 94 C CB -1.216 26.500 27.740 -0.039 0.000 1.959 94 C HN 0.347 nan 8.230 nan 0.000 0.500 95 V N 0.113 119.997 119.914 -0.050 0.000 2.871 95 V HA 0.038 4.158 4.120 0.000 0.000 0.256 95 V C 2.285 178.356 176.094 -0.037 0.000 1.082 95 V CA 1.781 63.989 62.300 -0.154 0.000 1.105 95 V CB -1.099 30.669 31.823 -0.091 0.000 0.713 95 V HN 0.419 nan 8.190 nan 0.000 0.473 96 V N 1.135 121.149 119.914 0.168 0.000 2.261 96 V HA -0.232 3.888 4.120 0.000 0.000 0.246 96 V C 2.800 178.957 176.094 0.104 0.000 1.047 96 V CA 2.709 65.157 62.300 0.247 0.000 1.015 96 V CB -0.676 31.225 31.823 0.129 0.000 0.642 96 V HN 0.613 nan 8.190 nan 0.000 0.446 97 E N -0.156 120.054 120.200 0.017 0.000 2.118 97 E HA -0.296 4.054 4.350 0.000 0.000 0.195 97 E C 2.181 178.756 176.600 -0.042 0.000 0.992 97 E CA 1.504 57.897 56.400 -0.011 0.000 0.804 97 E CB -0.157 29.528 29.700 -0.024 0.000 0.741 97 E HN 0.420 nan 8.360 nan 0.000 0.458 98 K N 0.769 121.083 120.400 -0.143 0.000 2.026 98 K HA -0.154 4.166 4.320 0.000 0.000 0.208 98 K C 1.619 178.128 176.600 -0.151 0.000 1.048 98 K CA 1.425 57.579 56.287 -0.221 0.000 0.929 98 K CB -0.395 31.855 32.500 -0.417 0.000 0.713 98 K HN 0.007 nan 8.250 nan 0.000 0.439 99 F N 0.782 120.803 119.950 0.119 0.000 2.234 99 F HA 0.113 4.640 4.527 0.000 0.000 0.299 99 F C 2.286 178.234 175.800 0.246 0.000 1.087 99 F CA 0.637 58.765 58.000 0.213 0.000 1.340 99 F CB -1.146 38.033 39.000 0.298 0.000 1.031 99 F HN 0.159 nan 8.300 nan 0.000 0.500 100 A N 0.078 123.045 122.820 0.246 0.000 1.851 100 A HA -0.155 4.165 4.320 0.000 0.000 0.216 100 A C 2.499 180.156 177.584 0.121 0.000 1.195 100 A CA 2.037 54.139 52.037 0.107 0.000 0.622 100 A CB -1.312 17.700 19.000 0.020 0.000 0.831 100 A HN 0.139 nan 8.150 nan 0.000 0.444 101 V N 1.225 121.186 119.914 0.079 0.000 2.282 101 V HA -0.330 3.790 4.120 0.000 0.000 0.249 101 V C 2.309 178.440 176.094 0.061 0.000 1.057 101 V CA 2.437 64.767 62.300 0.051 0.000 1.032 101 V CB -0.967 30.866 31.823 0.017 0.000 0.645 101 V HN 0.613 nan 8.190 nan 0.000 0.447 102 N N -0.678 118.070 118.700 0.080 0.000 2.223 102 N HA -0.156 4.585 4.740 0.000 0.000 0.185 102 N C 1.645 177.099 175.510 -0.093 0.000 1.016 102 N CA 1.575 54.622 53.050 -0.006 0.000 0.863 102 N CB -0.419 38.057 38.487 -0.018 0.000 0.983 102 N HN 0.670 nan 8.380 nan 0.000 0.429 103 H N 0.071 119.207 119.070 0.110 0.000 2.448 103 H HA 0.251 4.807 4.556 0.000 0.000 0.292 103 H C 2.026 177.384 175.328 0.051 0.000 1.035 103 H CA 0.376 56.485 56.048 0.100 0.000 1.349 103 H CB 0.118 29.964 29.762 0.141 0.000 1.425 103 H HN 0.098 nan 8.280 nan 0.000 0.539 104 I N 0.636 121.276 120.570 0.118 0.000 2.226 104 I HA -0.281 3.889 4.170 0.000 0.000 0.245 104 I C 1.669 177.808 176.117 0.037 0.000 1.100 104 I CA 0.970 62.308 61.300 0.063 0.000 1.374 104 I CB -0.120 37.904 38.000 0.039 0.000 1.057 104 I HN 0.315 nan 8.210 nan 0.000 0.413 105 N N 0.861 119.575 118.700 0.023 0.000 2.166 105 N HA -0.177 4.563 4.740 0.000 0.000 0.186 105 N C 1.774 177.282 175.510 -0.004 0.000 1.019 105 N CA 1.146 54.199 53.050 0.005 0.000 0.856 105 N CB -0.316 38.168 38.487 -0.005 0.000 0.993 105 N HN 0.133 nan 8.380 nan 0.000 0.426 106 R N 1.126 121.620 120.500 -0.010 0.000 2.313 106 R HA 0.164 4.504 4.340 0.000 0.000 0.199 106 R C -0.117 176.181 176.300 -0.002 0.000 0.958 106 R CA 0.019 56.103 56.100 -0.027 0.000 1.047 106 R CB -0.403 29.858 30.300 -0.064 0.000 0.955 106 R HN 0.260 nan 8.270 nan 0.000 0.481 107 Q N -0.026 119.788 119.800 0.023 0.000 2.468 107 Q HA -0.190 4.150 4.340 0.000 0.000 0.289 107 Q C -0.732 175.302 176.000 0.058 0.000 1.299 107 Q CA 0.378 56.202 55.803 0.034 0.000 0.838 107 Q CB -1.217 27.532 28.738 0.018 0.000 1.195 107 Q HN 0.191 nan 8.270 nan 0.000 0.456 108 I N 1.180 121.813 120.570 0.104 0.000 2.441 108 I HA 0.132 4.303 4.170 0.000 0.000 0.287 108 I C 1.354 177.548 176.117 0.129 0.000 1.049 108 I CA 0.307 61.698 61.300 0.152 0.000 1.381 108 I CB 1.032 39.206 38.000 0.290 0.000 1.409 108 I HN 0.209 nan 8.210 nan 0.000 0.523 109 S N 4.648 120.417 115.700 0.116 0.000 2.693 109 S HA 0.543 5.014 4.470 0.000 0.000 0.276 109 S C 1.178 175.849 174.600 0.119 0.000 1.192 109 S CA -0.150 58.103 58.200 0.090 0.000 0.994 109 S CB 1.676 64.918 63.200 0.071 0.000 1.012 109 S HN 0.695 nan 8.310 nan 0.000 0.550 110 A N 0.856 123.723 122.820 0.077 0.000 1.940 110 A HA -0.127 4.193 4.320 0.000 0.000 0.219 110 A C 1.664 179.330 177.584 0.137 0.000 1.176 110 A CA 1.935 54.025 52.037 0.087 0.000 0.631 110 A CB -1.065 17.959 19.000 0.041 0.000 0.814 110 A HN 0.866 nan 8.150 nan 0.000 0.446 111 D N -0.565 119.897 120.400 0.102 0.000 2.194 111 D HA -0.055 4.585 4.640 0.000 0.000 0.204 111 D C 1.892 178.250 176.300 0.097 0.000 0.964 111 D CA 1.145 55.199 54.000 0.090 0.000 0.846 111 D CB -0.361 40.476 40.800 0.062 0.000 0.962 111 D HN 0.664 nan 8.370 nan 0.000 0.490 112 E N -0.189 120.079 120.200 0.113 0.000 2.107 112 E HA -0.117 4.233 4.350 0.000 0.000 0.191 112 E C 1.742 178.406 176.600 0.107 0.000 0.982 112 E CA 0.289 56.751 56.400 0.102 0.000 0.809 112 E CB -0.130 29.637 29.700 0.112 0.000 0.756 112 E HN 0.202 nan 8.360 nan 0.000 0.459 113 F N 1.267 121.228 119.950 0.019 0.000 2.186 113 F HA -0.036 4.491 4.527 0.000 0.000 0.299 113 F C 2.207 178.005 175.800 -0.004 0.000 1.090 113 F CA 1.534 59.530 58.000 -0.006 0.000 1.307 113 F CB -0.284 38.697 39.000 -0.031 0.000 1.019 113 F HN -0.035 nan 8.300 nan 0.000 0.489 114 G N -0.707 108.164 108.800 0.117 0.000 2.535 114 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 114 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 114 G C 1.413 176.295 174.900 -0.031 0.000 1.122 114 G CA 0.560 45.688 45.100 0.046 0.000 0.769 114 G HN 0.420 nan 8.290 nan 0.000 0.549 115 E N -0.673 119.496 120.200 -0.052 0.000 2.333 115 E HA -0.073 4.277 4.350 0.000 0.000 0.198 115 E C 2.019 178.555 176.600 -0.107 0.000 1.007 115 E CA 0.172 56.537 56.400 -0.058 0.000 0.845 115 E CB -0.044 29.634 29.700 -0.037 0.000 0.766 115 E HN 0.520 nan 8.360 nan 0.000 0.507 116 I N -0.590 119.872 120.570 -0.181 0.000 3.059 116 I HA -0.145 4.025 4.170 0.000 0.000 0.270 116 I C 1.592 177.632 176.117 -0.128 0.000 1.238 116 I CA 0.488 61.667 61.300 -0.201 0.000 1.478 116 I CB 0.391 38.194 38.000 -0.330 0.000 1.097 116 I HN -0.080 nan 8.210 nan 0.000 0.455 117 V N 0.736 120.605 119.914 -0.076 0.000 2.358 117 V HA -0.159 3.961 4.120 0.000 0.000 0.246 117 V C 2.564 178.646 176.094 -0.020 0.000 1.047 117 V CA 1.889 64.177 62.300 -0.020 0.000 1.035 117 V CB -1.691 30.143 31.823 0.019 0.000 0.658 117 V HN 0.555 nan 8.190 nan 0.000 0.452 118 G N 0.660 109.443 108.800 -0.029 0.000 2.459 118 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 118 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 118 G C -0.181 174.685 174.900 -0.056 0.000 1.183 118 G CA 1.104 46.186 45.100 -0.029 0.000 0.776 118 G HN 0.490 nan 8.290 nan 0.000 0.552 119 P HA -0.076 nan 4.420 nan 0.000 0.216 119 P C 1.962 179.190 177.300 -0.119 0.000 1.150 119 P CA 0.518 63.550 63.100 -0.112 0.000 0.843 119 P CB -0.028 31.583 31.700 -0.148 0.000 0.787 120 L N -0.628 120.525 121.223 -0.116 0.000 2.072 120 L HA -0.045 4.295 4.340 0.000 0.000 0.205 120 L C 2.531 179.353 176.870 -0.079 0.000 1.079 120 L CA 1.697 56.451 54.840 -0.142 0.000 0.752 120 L CB -0.982 40.987 42.059 -0.149 0.000 0.906 120 L HN -0.213 nan 8.230 nan 0.000 0.436 121 R N -1.193 119.298 120.500 -0.014 0.000 2.091 121 R HA -0.191 4.149 4.340 0.000 0.000 0.238 121 R C 2.123 178.381 176.300 -0.070 0.000 1.136 121 R CA 1.490 57.617 56.100 0.045 0.000 0.959 121 R CB -0.041 30.302 30.300 0.072 0.000 0.856 121 R HN 0.405 nan 8.270 nan 0.000 0.437 122 Q N -0.466 119.270 119.800 -0.107 0.000 2.119 122 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 122 Q C 2.004 177.917 176.000 -0.145 0.000 0.972 122 Q CA 1.878 57.590 55.803 -0.150 0.000 0.847 122 Q CB -0.293 28.375 28.738 -0.117 0.000 0.903 122 Q HN 0.374 nan 8.270 nan 0.000 0.433 123 T N 1.555 116.036 114.554 -0.122 0.000 2.857 123 T HA 0.001 4.351 4.350 0.000 0.000 0.266 123 T C 2.060 176.703 174.700 -0.094 0.000 1.048 123 T CA 0.544 62.574 62.100 -0.117 0.000 1.139 123 T CB -0.121 68.665 68.868 -0.137 0.000 0.874 123 T HN 0.129 nan 8.240 nan 0.000 0.455 124 L N 0.637 121.825 121.223 -0.057 0.000 2.083 124 L HA -0.052 4.288 4.340 0.000 0.000 0.209 124 L C 2.753 179.668 176.870 0.075 0.000 1.083 124 L CA 1.243 56.124 54.840 0.067 0.000 0.752 124 L CB -0.373 41.825 42.059 0.230 0.000 0.899 124 L HN 0.158 nan 8.230 nan 0.000 0.433 125 K N 0.165 120.433 120.400 -0.219 0.000 2.057 125 K HA -0.166 4.154 4.320 0.000 0.000 0.206 125 K C 2.138 178.625 176.600 -0.188 0.000 1.050 125 K CA 1.314 57.313 56.287 -0.480 0.000 0.935 125 K CB -0.054 31.990 32.500 -0.759 0.000 0.715 125 K HN 0.275 nan 8.250 nan 0.000 0.439 126 A N 1.608 124.342 122.820 -0.144 0.000 1.933 126 A HA -0.134 4.186 4.320 0.000 0.000 0.218 126 A C 2.027 179.585 177.584 -0.044 0.000 1.175 126 A CA 1.157 53.142 52.037 -0.088 0.000 0.628 126 A CB -0.265 18.682 19.000 -0.088 0.000 0.814 126 A HN 0.242 nan 8.150 nan 0.000 0.444 127 R N -1.271 119.213 120.500 -0.027 0.000 2.140 127 R HA 0.203 4.543 4.340 0.000 0.000 0.213 127 R C 1.803 178.128 176.300 0.041 0.000 1.059 127 R CA 1.003 57.096 56.100 -0.010 0.000 1.000 127 R CB -0.334 29.945 30.300 -0.035 0.000 0.910 127 R HN 0.546 nan 8.270 nan 0.000 0.455 128 M N -0.004 119.655 119.600 0.098 0.000 2.541 128 M HA 0.100 4.580 4.480 0.000 0.000 0.252 128 M C 1.153 177.572 176.300 0.198 0.000 1.125 128 M CA 0.620 56.024 55.300 0.174 0.000 1.091 128 M CB 0.112 32.868 32.600 0.260 0.000 1.420 128 M HN 0.313 nan 8.290 nan 0.000 0.486 129 G N 1.889 110.762 108.800 0.121 0.000 2.629 129 G HA2 -0.365 3.596 3.960 0.000 0.000 0.313 129 G HA3 -0.365 3.596 3.960 0.000 0.000 0.313 129 G C 0.441 175.381 174.900 0.067 0.000 1.217 129 G CA 0.647 45.794 45.100 0.079 0.000 0.994 129 G HN 0.466 nan 8.290 nan 0.000 0.549 130 N N 0.412 119.100 118.700 -0.020 0.000 2.515 130 N HA 0.086 4.826 4.740 0.000 0.000 0.185 130 N C 1.186 176.380 175.510 -0.526 0.000 1.109 130 N CA 1.112 53.994 53.050 -0.280 0.000 0.903 130 N CB -0.074 38.117 38.487 -0.494 0.000 0.969 130 N HN 0.579 nan 8.380 nan 0.000 0.450 131 Y N -0.736 119.620 120.300 0.094 0.000 2.555 131 Y HA 0.247 4.797 4.550 0.000 0.000 0.259 131 Y C 0.289 176.236 175.900 0.079 0.000 1.179 131 Y CA -1.112 57.029 58.100 0.068 0.000 1.230 131 Y CB -0.347 38.140 38.460 0.045 0.000 1.146 131 Y HN -0.121 nan 8.280 nan 0.000 0.526 132 F N 3.601 123.590 119.950 0.065 0.000 2.602 132 F HA 0.228 4.755 4.527 0.000 0.000 0.367 132 F C 0.146 175.971 175.800 0.042 0.000 1.126 132 F CA -0.250 57.780 58.000 0.051 0.000 1.321 132 F CB 0.416 39.424 39.000 0.014 0.000 1.094 132 F HN 0.256 nan 8.300 nan 0.000 0.594 133 D N 3.870 123.628 120.400 -1.070 0.000 2.609 133 D HA 0.127 4.767 4.640 0.000 0.000 0.239 133 D C 0.035 175.776 176.300 -0.932 0.000 1.229 133 D CA -0.524 52.926 54.000 -0.916 0.000 0.808 133 D CB 0.995 41.594 40.800 -0.335 0.000 1.448 133 D HN 0.451 nan 8.370 nan 0.000 0.433 134 E N 0.508 120.391 120.200 -0.529 0.000 2.265 134 E HA -0.112 4.238 4.350 0.000 0.000 0.196 134 E C 0.704 177.230 176.600 -0.124 0.000 0.996 134 E CA 0.963 57.224 56.400 -0.231 0.000 0.832 134 E CB 0.074 29.735 29.700 -0.065 0.000 0.756 134 E HN 0.471 nan 8.360 nan 0.000 0.491 135 D N 0.013 120.334 120.400 -0.131 0.000 2.117 135 D HA -0.089 4.551 4.640 0.000 0.000 0.198 135 D C 1.822 178.098 176.300 -0.041 0.000 0.982 135 D CA 1.247 55.206 54.000 -0.068 0.000 0.828 135 D CB -0.347 40.415 40.800 -0.064 0.000 0.967 135 D HN 0.119 nan 8.370 nan 0.000 0.464 136 T N 0.608 115.128 114.554 -0.057 0.000 2.684 136 T HA -0.116 4.234 4.350 0.000 0.000 0.267 136 T C 2.254 177.054 174.700 0.167 0.000 1.036 136 T CA 1.054 63.186 62.100 0.054 0.000 1.148 136 T CB -0.395 68.504 68.868 0.052 0.000 0.863 136 T HN -0.026 nan 8.240 nan 0.000 0.436 137 V N 1.912 121.900 119.914 0.122 0.000 2.282 137 V HA -0.230 3.890 4.120 0.000 0.000 0.249 137 V C 2.899 179.090 176.094 0.163 0.000 1.057 137 V CA 1.835 64.254 62.300 0.198 0.000 1.032 137 V CB -1.299 30.630 31.823 0.178 0.000 0.645 137 V HN 0.555 nan 8.190 nan 0.000 0.447 138 A N -0.218 122.650 122.820 0.081 0.000 1.972 138 A HA -0.032 4.288 4.320 0.000 0.000 0.219 138 A C 2.389 179.988 177.584 0.025 0.000 1.169 138 A CA 1.931 53.997 52.037 0.048 0.000 0.635 138 A CB -0.636 18.372 19.000 0.014 0.000 0.810 138 A HN 0.585 nan 8.150 nan 0.000 0.446 139 A N -1.510 121.309 122.820 -0.001 0.000 1.897 139 A HA -0.089 4.231 4.320 0.000 0.000 0.215 139 A C 1.944 179.431 177.584 -0.163 0.000 1.181 139 A CA 1.201 53.175 52.037 -0.106 0.000 0.620 139 A CB -0.788 18.116 19.000 -0.161 0.000 0.821 139 A HN 0.718 nan 8.150 nan 0.000 0.443 140 W N -0.265 121.034 121.300 -0.002 0.000 2.388 140 W HA 0.018 4.678 4.660 0.000 0.000 0.294 140 W C 2.693 179.197 176.519 -0.024 0.000 1.212 140 W CA 1.355 58.696 57.345 -0.007 0.000 1.271 140 W CB -0.046 29.429 29.460 0.025 0.000 1.126 140 W HN 0.369 nan 8.180 nan 0.000 0.535 141 A N -0.854 122.079 122.820 0.189 0.000 2.015 141 A HA -0.143 4.177 4.320 0.000 0.000 0.219 141 A C 1.972 179.584 177.584 0.046 0.000 1.163 141 A CA 1.870 53.974 52.037 0.112 0.000 0.646 141 A CB -0.875 18.179 19.000 0.090 0.000 0.806 141 A HN 0.139 nan 8.150 nan 0.000 0.448 142 S N -0.536 115.164 115.700 -0.001 0.000 2.402 142 S HA -0.025 4.446 4.470 0.000 0.000 0.229 142 S C 1.794 176.352 174.600 -0.071 0.000 1.021 142 S CA 0.941 59.119 58.200 -0.038 0.000 0.974 142 S CB -0.305 62.857 63.200 -0.063 0.000 0.800 142 S HN 0.558 nan 8.310 nan 0.000 0.484 143 L N 1.165 122.323 121.223 -0.108 0.000 2.027 143 L HA -0.071 4.269 4.340 0.000 0.000 0.206 143 L C 2.127 178.910 176.870 -0.144 0.000 1.074 143 L CA 1.126 55.851 54.840 -0.190 0.000 0.745 143 L CB -0.367 41.523 42.059 -0.282 0.000 0.898 143 L HN 0.182 nan 8.230 nan 0.000 0.433 144 V N 0.230 120.141 119.914 -0.005 0.000 2.392 144 V HA -0.313 3.807 4.120 0.000 0.000 0.249 144 V C 2.737 178.897 176.094 0.110 0.000 1.059 144 V CA 1.716 64.089 62.300 0.122 0.000 1.051 144 V CB -1.003 30.915 31.823 0.157 0.000 0.658 144 V HN 0.566 nan 8.190 nan 0.000 0.455 145 A N -0.349 122.498 122.820 0.046 0.000 2.019 145 A HA -0.125 4.195 4.320 0.000 0.000 0.219 145 A C 2.338 179.913 177.584 -0.016 0.000 1.164 145 A CA 1.799 53.852 52.037 0.027 0.000 0.644 145 A CB -0.511 18.496 19.000 0.012 0.000 0.805 145 A HN 0.377 nan 8.150 nan 0.000 0.449 146 V N -0.466 119.416 119.914 -0.052 0.000 2.515 146 V HA -0.187 3.933 4.120 0.000 0.000 0.250 146 V C 2.497 178.548 176.094 -0.072 0.000 1.058 146 V CA 1.837 64.098 62.300 -0.065 0.000 1.064 146 V CB -0.578 31.191 31.823 -0.091 0.000 0.675 146 V HN 0.389 nan 8.190 nan 0.000 0.461 147 V N -0.542 119.315 119.914 -0.095 0.000 2.323 147 V HA -0.252 3.868 4.120 0.000 0.000 0.244 147 V C 2.399 178.333 176.094 -0.267 0.000 1.041 147 V CA 1.694 63.892 62.300 -0.171 0.000 1.025 147 V CB -0.750 30.951 31.823 -0.204 0.000 0.656 147 V HN 0.517 nan 8.190 nan 0.000 0.451 148 Q N 0.138 119.826 119.800 -0.187 0.000 2.181 148 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 148 Q C 2.247 178.203 176.000 -0.073 0.000 0.980 148 Q CA 1.689 57.426 55.803 -0.109 0.000 0.862 148 Q CB -0.382 28.383 28.738 0.045 0.000 0.905 148 Q HN 0.682 nan 8.270 nan 0.000 0.429 149 A N 0.615 123.399 122.820 -0.059 0.000 2.168 149 A HA -0.065 4.255 4.320 0.000 0.000 0.215 149 A C 1.859 179.416 177.584 -0.045 0.000 1.152 149 A CA 1.211 53.225 52.037 -0.039 0.000 0.716 149 A CB 0.003 18.984 19.000 -0.031 0.000 0.794 149 A HN 0.354 nan 8.150 nan 0.000 0.465 150 S N -1.433 114.226 115.700 -0.069 0.000 2.578 150 S HA 0.519 4.989 4.470 0.000 0.000 0.231 150 S C 0.304 174.868 174.600 -0.060 0.000 0.994 150 S CA -0.515 57.652 58.200 -0.054 0.000 0.956 150 S CB -0.336 62.838 63.200 -0.044 0.000 0.870 150 S HN 0.300 nan 8.310 nan 0.000 0.494 151 L N 0.000 121.175 121.223 -0.080 0.000 2.949 151 L HA 0.000 4.340 4.340 0.000 0.000 0.249 151 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 151 L CB 0.000 41.992 42.059 -0.111 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502