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 6std_1_A DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 9 G C 0.000 174.929 174.900 0.048 0.000 0.946 9 G CA 0.000 45.127 45.100 0.044 0.000 0.502 10 E N 0.978 121.202 120.200 0.041 0.000 2.320 10 E HA 0.614 4.961 4.350 -0.005 0.000 0.264 10 E C 0.564 177.176 176.600 0.021 0.000 0.923 10 E CA -1.174 55.248 56.400 0.035 0.000 0.796 10 E CB 2.521 32.239 29.700 0.029 0.000 1.262 10 E HN 0.584 nan 8.360 nan 0.000 0.428 11 I N -1.298 119.261 120.570 -0.018 0.000 2.882 11 I HA 0.247 4.414 4.170 -0.005 0.000 0.286 11 I C 0.538 176.633 176.117 -0.038 0.000 1.139 11 I CA -0.572 60.687 61.300 -0.068 0.000 1.379 11 I CB 0.559 38.405 38.000 -0.256 0.000 1.410 11 I HN 0.452 nan 8.210 nan 0.000 0.594 12 T N 1.079 115.627 114.554 -0.010 0.000 2.881 12 T HA 0.256 4.603 4.350 -0.005 0.000 0.278 12 T C 0.541 175.266 174.700 0.042 0.000 0.982 12 T CA -0.398 61.725 62.100 0.038 0.000 0.989 12 T CB 1.177 70.084 68.868 0.066 0.000 1.058 12 T HN 0.654 nan 8.240 nan 0.000 0.529 13 F N 0.813 120.741 119.950 -0.036 0.000 2.216 13 F HA 0.006 4.530 4.527 -0.005 0.000 0.300 13 F C 2.715 178.535 175.800 0.033 0.000 1.085 13 F CA 1.706 59.695 58.000 -0.019 0.000 1.326 13 F CB -0.726 38.255 39.000 -0.032 0.000 1.027 13 F HN 0.658 nan 8.300 nan 0.000 0.497 14 S N -0.066 115.618 115.700 -0.027 0.000 2.368 14 S HA -0.202 4.265 4.470 -0.005 0.000 0.225 14 S C 1.884 176.418 174.600 -0.111 0.000 1.030 14 S CA 1.789 59.939 58.200 -0.083 0.000 0.999 14 S CB -0.567 62.652 63.200 0.032 0.000 0.844 14 S HN 0.465 nan 8.310 nan 0.000 0.459 15 D N -0.150 120.217 120.400 -0.055 0.000 2.097 15 D HA -0.119 4.518 4.640 -0.005 0.000 0.195 15 D C 1.654 177.682 176.300 -0.453 0.000 0.989 15 D CA 1.414 55.359 54.000 -0.091 0.000 0.827 15 D CB -0.689 40.036 40.800 -0.125 0.000 0.966 15 D HN 0.614 nan 8.370 nan 0.000 0.456 16 Y N 1.656 121.587 120.300 -0.616 0.000 2.151 16 Y HA -0.226 4.321 4.550 -0.005 0.000 0.284 16 Y C 2.268 177.796 175.900 -0.620 0.000 1.166 16 Y CA 1.418 59.062 58.100 -0.760 0.000 1.163 16 Y CB -0.454 37.656 38.460 -0.583 0.000 0.974 16 Y HN -0.073 nan 8.280 nan 0.000 0.511 17 L N -0.579 120.292 121.223 -0.586 0.000 2.046 17 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 17 L C 2.729 179.383 176.870 -0.361 0.000 1.077 17 L CA 1.397 55.934 54.840 -0.505 0.000 0.747 17 L CB -1.233 40.572 42.059 -0.424 0.000 0.896 17 L HN 0.441 nan 8.230 nan 0.000 0.432 18 G N -0.140 108.508 108.800 -0.254 0.000 2.402 18 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.216 18 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.216 18 G C 1.631 176.426 174.900 -0.175 0.000 1.162 18 G CA 0.407 45.460 45.100 -0.078 0.000 0.777 18 G HN 0.207 nan 8.290 nan 0.000 0.539 19 L N -0.069 120.850 121.223 -0.508 0.000 2.056 19 L HA -0.054 4.283 4.340 -0.005 0.000 0.207 19 L C 3.047 179.669 176.870 -0.413 0.000 1.078 19 L CA 0.705 55.128 54.840 -0.696 0.000 0.749 19 L CB -0.317 40.934 42.059 -1.347 0.000 0.901 19 L HN 0.112 nan 8.230 nan 0.000 0.433 20 M N -0.730 118.581 119.600 -0.481 0.000 2.117 20 M HA -0.157 4.320 4.480 -0.005 0.000 0.262 20 M C 2.401 178.642 176.300 -0.099 0.000 1.065 20 M CA 1.823 56.953 55.300 -0.285 0.000 1.114 20 M CB -1.466 30.833 32.600 -0.500 0.000 1.361 20 M HN 0.211 nan 8.290 nan 0.000 0.408 21 T N -0.025 114.457 114.554 -0.120 0.000 2.720 21 T HA -0.187 4.160 4.350 -0.005 0.000 0.268 21 T C 2.029 176.791 174.700 0.104 0.000 1.037 21 T CA 1.629 63.722 62.100 -0.011 0.000 1.144 21 T CB -0.626 68.224 68.868 -0.029 0.000 0.864 21 T HN 0.535 nan 8.240 nan 0.000 0.444 22 C N 0.750 120.107 119.300 0.096 0.000 2.413 22 C HA -0.025 4.432 4.460 -0.005 0.000 0.277 22 C C 2.783 177.942 174.990 0.283 0.000 1.228 22 C CA 0.888 60.034 59.018 0.213 0.000 1.731 22 C CB -1.259 26.638 27.740 0.262 0.000 2.042 22 C HN 0.386 nan 8.230 nan 0.000 0.468 23 V N -0.336 119.732 119.914 0.257 0.000 2.427 23 V HA -0.137 3.980 4.120 -0.005 0.000 0.248 23 V C 2.032 178.270 176.094 0.241 0.000 1.051 23 V CA 2.346 64.813 62.300 0.278 0.000 1.048 23 V CB -0.910 30.996 31.823 0.138 0.000 0.666 23 V HN 0.757 nan 8.190 nan 0.000 0.456 24 Y N 1.081 121.419 120.300 0.064 0.000 2.145 24 Y HA -0.192 4.355 4.550 -0.005 0.000 0.286 24 Y C 2.567 178.477 175.900 0.017 0.000 1.145 24 Y CA 2.315 60.425 58.100 0.017 0.000 1.148 24 Y CB -0.111 38.337 38.460 -0.020 0.000 0.981 24 Y HN 0.288 nan 8.280 nan 0.000 0.507 25 E N -0.492 119.841 120.200 0.222 0.000 2.110 25 E HA -0.261 4.086 4.350 -0.005 0.000 0.193 25 E C 1.870 178.458 176.600 -0.021 0.000 0.988 25 E CA 1.374 57.840 56.400 0.111 0.000 0.804 25 E CB -0.962 28.837 29.700 0.165 0.000 0.745 25 E HN 0.757 nan 8.360 nan 0.000 0.458 26 W N 1.845 123.030 121.300 -0.191 0.000 2.332 26 W HA -0.227 4.429 4.660 -0.005 0.000 0.321 26 W C 2.453 178.630 176.519 -0.571 0.000 1.219 26 W CA 2.702 59.800 57.345 -0.413 0.000 1.277 26 W CB -0.605 28.485 29.460 -0.617 0.000 1.161 26 W HN 0.029 nan 8.180 nan 0.000 0.476 27 A N -0.159 122.269 122.820 -0.654 0.000 1.877 27 A HA -0.242 4.075 4.320 -0.005 0.000 0.216 27 A C 1.732 178.947 177.584 -0.615 0.000 1.186 27 A CA 2.299 53.787 52.037 -0.914 0.000 0.620 27 A CB -1.296 17.488 19.000 -0.360 0.000 0.822 27 A HN 0.415 nan 8.150 nan 0.000 0.443 28 D N -0.548 119.539 120.400 -0.521 0.000 2.224 28 D HA -0.108 4.529 4.640 -0.005 0.000 0.205 28 D C 2.333 178.456 176.300 -0.295 0.000 0.965 28 D CA 1.499 55.249 54.000 -0.416 0.000 0.852 28 D CB 0.031 40.503 40.800 -0.547 0.000 0.947 28 D HN 0.514 nan 8.370 nan 0.000 0.494 29 S N -0.984 114.549 115.700 -0.279 0.000 2.383 29 S HA -0.187 4.280 4.470 -0.005 0.000 0.227 29 S C 1.961 176.399 174.600 -0.271 0.000 1.026 29 S CA 0.500 58.559 58.200 -0.235 0.000 0.981 29 S CB -0.741 62.391 63.200 -0.113 0.000 0.818 29 S HN 0.203 nan 8.310 nan 0.000 0.472 30 Y N 2.885 122.890 120.300 -0.492 0.000 2.097 30 Y HA -0.068 4.479 4.550 -0.005 0.000 0.282 30 Y C 2.408 178.118 175.900 -0.317 0.000 1.152 30 Y CA 1.007 58.844 58.100 -0.438 0.000 1.136 30 Y CB -0.972 36.949 38.460 -0.897 0.000 0.975 30 Y HN 0.293 nan 8.280 nan 0.000 0.498 31 D N -1.020 119.318 120.400 -0.103 0.000 2.144 31 D HA -0.114 4.523 4.640 -0.005 0.000 0.200 31 D C 2.116 178.338 176.300 -0.130 0.000 0.978 31 D CA 1.664 55.629 54.000 -0.058 0.000 0.833 31 D CB -0.443 40.329 40.800 -0.047 0.000 0.961 31 D HN 0.394 nan 8.370 nan 0.000 0.470 32 S N -0.184 115.388 115.700 -0.214 0.000 2.593 32 S HA 0.042 4.509 4.470 -0.005 0.000 0.217 32 S C 0.647 175.022 174.600 -0.376 0.000 0.966 32 S CA -0.257 57.803 58.200 -0.235 0.000 0.914 32 S CB -0.116 62.960 63.200 -0.206 0.000 0.776 32 S HN 0.140 nan 8.310 nan 0.000 0.523 33 K N 1.166 121.222 120.400 -0.573 0.000 3.077 33 K HA -0.157 4.160 4.320 -0.005 0.000 0.264 33 K C -0.921 174.816 176.600 -1.438 0.000 1.008 33 K CA 0.842 56.467 56.287 -1.103 0.000 0.740 33 K CB -1.679 30.555 32.500 -0.444 0.000 1.273 33 K HN 0.443 nan 8.250 nan 0.000 0.477 34 D N -0.065 119.679 120.400 -1.095 0.000 2.499 34 D HA 0.132 4.769 4.640 -0.005 0.000 0.225 34 D C 0.574 176.537 176.300 -0.561 0.000 1.124 34 D CA -0.568 53.020 54.000 -0.686 0.000 0.938 34 D CB 0.061 40.654 40.800 -0.346 0.000 1.014 34 D HN 0.249 nan 8.370 nan 0.000 0.517 35 W N 1.738 123.008 121.300 -0.050 0.000 2.425 35 W HA -0.061 4.596 4.660 -0.005 0.000 0.277 35 W C 1.644 178.155 176.519 -0.013 0.000 1.231 35 W CA -0.324 56.993 57.345 -0.048 0.000 1.248 35 W CB 0.256 29.675 29.460 -0.069 0.000 1.117 35 W HN 0.248 nan 8.180 nan 0.000 0.568 36 D N 0.077 120.547 120.400 0.118 0.000 2.178 36 D HA -0.126 4.511 4.640 -0.005 0.000 0.202 36 D C 2.029 178.372 176.300 0.071 0.000 0.974 36 D CA 1.052 55.105 54.000 0.088 0.000 0.841 36 D CB -0.392 40.436 40.800 0.046 0.000 0.953 36 D HN 0.147 nan 8.370 nan 0.000 0.478 37 R N 0.126 120.643 120.500 0.028 0.000 2.075 37 R HA -0.101 4.236 4.340 -0.005 0.000 0.232 37 R C 2.215 178.562 176.300 0.080 0.000 1.126 37 R CA 0.661 56.778 56.100 0.027 0.000 0.963 37 R CB -0.304 29.977 30.300 -0.032 0.000 0.858 37 R HN 0.098 nan 8.270 nan 0.000 0.435 38 L N 1.262 122.556 121.223 0.118 0.000 2.046 38 L HA -0.141 4.196 4.340 -0.005 0.000 0.208 38 L C 2.098 179.102 176.870 0.223 0.000 1.077 38 L CA 1.744 56.706 54.840 0.204 0.000 0.747 38 L CB -0.356 41.905 42.059 0.336 0.000 0.896 38 L HN 0.074 nan 8.230 nan 0.000 0.432 39 R N -0.304 120.315 120.500 0.198 0.000 2.105 39 R HA -0.179 4.158 4.340 -0.005 0.000 0.239 39 R C 2.157 178.544 176.300 0.146 0.000 1.135 39 R CA 1.735 57.938 56.100 0.172 0.000 0.967 39 R CB -0.333 30.049 30.300 0.135 0.000 0.861 39 R HN 0.405 nan 8.270 nan 0.000 0.442 40 K N 0.306 120.781 120.400 0.125 0.000 2.362 40 K HA -0.067 4.250 4.320 -0.005 0.000 0.200 40 K C 1.598 178.275 176.600 0.128 0.000 1.046 40 K CA 1.235 57.586 56.287 0.106 0.000 0.952 40 K CB 0.286 32.835 32.500 0.083 0.000 0.753 40 K HN 0.203 nan 8.250 nan 0.000 0.466 41 V N -1.354 118.661 119.914 0.169 0.000 3.380 41 V HA 0.270 4.387 4.120 -0.005 0.000 0.307 41 V C 0.358 176.615 176.094 0.271 0.000 1.434 41 V CA -0.688 61.737 62.300 0.208 0.000 1.075 41 V CB -0.674 31.281 31.823 0.220 0.000 0.954 41 V HN 0.131 nan 8.190 nan 0.000 0.444 42 I N -0.695 120.030 120.570 0.259 0.000 2.577 42 I HA 0.942 5.109 4.170 -0.005 0.000 0.305 42 I C 0.542 176.758 176.117 0.165 0.000 0.986 42 I CA -0.698 60.771 61.300 0.281 0.000 1.189 42 I CB 1.594 39.798 38.000 0.341 0.000 1.355 42 I HN 0.056 nan 8.210 nan 0.000 0.476 43 A N 5.043 127.926 122.820 0.105 0.000 2.346 43 A HA 0.456 4.773 4.320 -0.005 0.000 0.252 43 A C -1.665 175.931 177.584 0.020 0.000 1.089 43 A CA -1.156 50.903 52.037 0.038 0.000 0.797 43 A CB -0.542 18.447 19.000 -0.018 0.000 1.047 43 A HN 0.754 nan 8.150 nan 0.000 0.494 44 P HA -0.021 nan 4.420 nan 0.000 0.218 44 P C 0.410 177.699 177.300 -0.019 0.000 1.149 44 P CA 1.936 65.036 63.100 0.001 0.000 0.817 44 P CB 0.028 31.724 31.700 -0.007 0.000 0.785 45 T N -3.315 111.207 114.554 -0.053 0.000 2.909 45 T HA 0.684 5.031 4.350 -0.005 0.000 0.299 45 T C -1.012 173.597 174.700 -0.151 0.000 1.073 45 T CA -0.868 61.181 62.100 -0.085 0.000 0.999 45 T CB 1.400 70.222 68.868 -0.075 0.000 1.098 45 T HN -0.298 nan 8.240 nan 0.000 0.477 46 L N 1.185 122.283 121.223 -0.209 0.000 2.388 46 L HA 0.646 4.983 4.340 -0.005 0.000 0.264 46 L C 0.097 176.785 176.870 -0.303 0.000 0.998 46 L CA -1.007 53.638 54.840 -0.326 0.000 0.817 46 L CB 2.142 43.889 42.059 -0.520 0.000 1.338 46 L HN 0.777 nan 8.230 nan 0.000 0.414 47 R N 2.797 123.077 120.500 -0.365 0.000 2.205 47 R HA 0.495 4.832 4.340 -0.005 0.000 0.342 47 R C -1.188 174.974 176.300 -0.230 0.000 1.058 47 R CA -0.433 55.450 56.100 -0.363 0.000 0.904 47 R CB 0.358 30.207 30.300 -0.753 0.000 1.089 47 R HN 0.463 nan 8.270 nan 0.000 0.471 48 I N 4.605 125.112 120.570 -0.105 0.000 2.347 48 I HA 0.124 4.291 4.170 -0.005 0.000 0.283 48 I C -0.308 175.855 176.117 0.077 0.000 1.058 48 I CA -0.608 60.629 61.300 -0.104 0.000 1.202 48 I CB 0.983 38.858 38.000 -0.207 0.000 1.386 48 I HN 0.586 nan 8.210 nan 0.000 0.475 49 D N 6.344 126.826 120.400 0.137 0.000 2.500 49 D HA 0.099 4.736 4.640 -0.005 0.000 0.219 49 D C -0.192 176.367 176.300 0.431 0.000 1.137 49 D CA -0.216 53.942 54.000 0.263 0.000 0.946 49 D CB 0.317 41.322 40.800 0.341 0.000 1.022 49 D HN 0.208 nan 8.370 nan 0.000 0.518 50 Y N 2.169 122.678 120.300 0.349 0.000 2.756 50 Y HA 0.253 4.800 4.550 -0.005 0.000 0.300 50 Y C 1.840 177.912 175.900 0.287 0.000 1.113 50 Y CA -0.540 57.794 58.100 0.391 0.000 1.291 50 Y CB -0.040 38.754 38.460 0.556 0.000 1.175 50 Y HN 0.289 nan 8.280 nan 0.000 0.534 51 R N -0.278 120.430 120.500 0.346 0.000 2.081 51 R HA -0.154 4.183 4.340 -0.005 0.000 0.235 51 R C 2.306 178.732 176.300 0.210 0.000 1.131 51 R CA 1.843 58.070 56.100 0.213 0.000 0.960 51 R CB -0.096 30.294 30.300 0.150 0.000 0.856 51 R HN 0.343 nan 8.270 nan 0.000 0.436 52 S N -0.201 115.652 115.700 0.255 0.000 2.414 52 S HA -0.081 4.386 4.470 -0.005 0.000 0.227 52 S C 1.772 176.536 174.600 0.275 0.000 1.022 52 S CA 0.424 58.764 58.200 0.232 0.000 0.958 52 S CB -0.294 63.045 63.200 0.230 0.000 0.797 52 S HN 0.261 nan 8.310 nan 0.000 0.493 53 F N 3.022 123.060 119.950 0.146 0.000 2.118 53 F HA 0.264 4.787 4.527 -0.005 0.000 0.293 53 F C 1.208 177.054 175.800 0.078 0.000 1.102 53 F CA 0.894 58.945 58.000 0.085 0.000 1.247 53 F CB -0.045 38.915 39.000 -0.066 0.000 1.017 53 F HN 0.305 nan 8.300 nan 0.000 0.475 54 L N -3.485 117.787 121.223 0.082 0.000 3.439 54 L HA 0.447 4.784 4.340 -0.005 0.000 0.313 54 L C -0.548 176.371 176.870 0.081 0.000 1.292 54 L CA -0.563 54.271 54.840 -0.009 0.000 1.020 54 L CB -0.083 41.973 42.059 -0.006 0.000 1.424 54 L HN -0.036 nan 8.230 nan 0.000 0.612 55 D N 0.684 121.147 120.400 0.105 0.000 2.800 55 D HA -0.189 4.448 4.640 -0.005 0.000 0.232 55 D C -0.167 176.134 176.300 0.001 0.000 1.137 55 D CA 1.036 55.071 54.000 0.059 0.000 0.718 55 D CB -0.426 40.388 40.800 0.024 0.000 1.084 55 D HN 0.664 nan 8.370 nan 0.000 0.432 56 K N -0.091 120.315 120.400 0.010 0.000 2.498 56 K HA 0.589 4.906 4.320 -0.005 0.000 0.254 56 K C -0.953 175.523 176.600 -0.206 0.000 0.933 56 K CA -0.902 55.233 56.287 -0.253 0.000 0.806 56 K CB 2.576 34.707 32.500 -0.614 0.000 1.301 56 K HN -0.037 nan 8.250 nan 0.000 0.432 57 L N 2.502 123.531 121.223 -0.325 0.000 2.372 57 L HA 0.496 4.833 4.340 -0.005 0.000 0.274 57 L C -1.721 175.029 176.870 -0.200 0.000 0.988 57 L CA -0.210 54.553 54.840 -0.127 0.000 0.833 57 L CB 0.844 42.874 42.059 -0.048 0.000 1.236 57 L HN 0.586 nan 8.230 nan 0.000 0.410 58 W N 5.541 126.816 121.300 -0.041 0.000 2.314 58 W HA 0.356 5.013 4.660 -0.005 0.000 0.310 58 W C 0.610 177.054 176.519 -0.125 0.000 1.075 58 W CA -0.486 56.821 57.345 -0.063 0.000 1.253 58 W CB 1.680 31.106 29.460 -0.057 0.000 1.238 58 W HN 0.714 nan 8.180 nan 0.000 0.440 59 E N 2.396 122.631 120.200 0.058 0.000 2.285 59 E HA 0.043 4.390 4.350 -0.005 0.000 0.194 59 E C 0.928 177.473 176.600 -0.092 0.000 0.997 59 E CA 0.419 56.777 56.400 -0.070 0.000 0.845 59 E CB 0.478 30.125 29.700 -0.089 0.000 0.782 59 E HN 0.317 nan 8.360 nan 0.000 0.491 60 A N 1.277 124.087 122.820 -0.016 0.000 3.474 60 A HA 0.238 4.555 4.320 -0.005 0.000 0.251 60 A C -0.362 177.212 177.584 -0.018 0.000 1.062 60 A CA -0.472 51.536 52.037 -0.049 0.000 0.945 60 A CB -0.054 18.919 19.000 -0.046 0.000 1.296 60 A HN 0.100 nan 8.150 nan 0.000 0.592 61 M N 1.813 121.390 119.600 -0.039 0.000 2.217 61 M HA 0.269 4.746 4.480 -0.005 0.000 0.352 61 M C -2.524 173.730 176.300 -0.076 0.000 1.376 61 M CA -1.346 53.903 55.300 -0.084 0.000 1.107 61 M CB 0.621 33.070 32.600 -0.251 0.000 1.723 61 M HN 0.131 nan 8.290 nan 0.000 0.461 62 P HA 0.022 nan 4.420 nan 0.000 0.267 62 P C -0.333 176.971 177.300 0.007 0.000 1.200 62 P CA 0.141 63.230 63.100 -0.017 0.000 0.772 62 P CB 0.633 32.329 31.700 -0.006 0.000 0.855 63 A N 3.640 126.478 122.820 0.031 0.000 1.917 63 A HA -0.246 4.072 4.320 -0.005 0.000 0.219 63 A C 1.877 179.526 177.584 0.108 0.000 1.182 63 A CA 1.648 53.744 52.037 0.098 0.000 0.633 63 A CB -0.982 18.073 19.000 0.092 0.000 0.819 63 A HN 0.509 nan 8.150 nan 0.000 0.448 64 E N -0.560 119.667 120.200 0.045 0.000 2.150 64 E HA -0.171 4.176 4.350 -0.005 0.000 0.193 64 E C 1.894 178.472 176.600 -0.037 0.000 0.985 64 E CA 1.210 57.615 56.400 0.008 0.000 0.814 64 E CB -0.306 29.396 29.700 0.003 0.000 0.752 64 E HN 0.872 nan 8.360 nan 0.000 0.466 65 E N -0.231 119.950 120.200 -0.032 0.000 2.072 65 E HA -0.156 4.191 4.350 -0.005 0.000 0.191 65 E C 1.891 178.402 176.600 -0.148 0.000 0.985 65 E CA 0.512 56.861 56.400 -0.086 0.000 0.801 65 E CB -0.140 29.509 29.700 -0.085 0.000 0.750 65 E HN 0.151 nan 8.360 nan 0.000 0.452 66 F N 0.758 120.566 119.950 -0.236 0.000 2.102 66 F HA -0.172 4.352 4.527 -0.005 0.000 0.298 66 F C 1.935 177.580 175.800 -0.259 0.000 1.105 66 F CA 1.181 59.025 58.000 -0.261 0.000 1.239 66 F CB -0.397 38.516 39.000 -0.145 0.000 0.991 66 F HN -0.118 nan 8.300 nan 0.000 0.474 67 V N 0.434 120.166 119.914 -0.303 0.000 2.427 67 V HA -0.201 3.916 4.120 -0.005 0.000 0.248 67 V C 2.755 178.498 176.094 -0.584 0.000 1.051 67 V CA 1.822 63.849 62.300 -0.456 0.000 1.048 67 V CB -1.650 30.074 31.823 -0.166 0.000 0.666 67 V HN 0.545 nan 8.190 nan 0.000 0.456 68 G N -0.797 107.765 108.800 -0.397 0.000 2.432 68 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.219 68 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.219 68 G C 1.611 176.251 174.900 -0.433 0.000 1.135 68 G CA 1.133 46.023 45.100 -0.349 0.000 0.767 68 G HN 0.477 nan 8.290 nan 0.000 0.550 69 M N 1.034 120.281 119.600 -0.589 0.000 2.098 69 M HA -0.031 4.446 4.480 -0.005 0.000 0.262 69 M C 2.660 178.469 176.300 -0.818 0.000 1.072 69 M CA 1.853 56.631 55.300 -0.871 0.000 1.133 69 M CB -0.087 31.902 32.600 -1.019 0.000 1.344 69 M HN 0.142 nan 8.290 nan 0.000 0.414 70 V N -1.224 118.143 119.914 -0.911 0.000 2.515 70 V HA -0.111 4.006 4.120 -0.005 0.000 0.250 70 V C 2.033 177.542 176.094 -0.975 0.000 1.058 70 V CA 1.980 63.715 62.300 -0.942 0.000 1.064 70 V CB -1.695 29.406 31.823 -1.205 0.000 0.675 70 V HN 0.705 nan 8.190 nan 0.000 0.461 71 S N 0.179 115.175 115.700 -1.173 0.000 2.593 71 S HA 0.113 4.580 4.470 -0.005 0.000 0.217 71 S C 1.222 175.514 174.600 -0.514 0.000 0.966 71 S CA 0.478 57.923 58.200 -1.259 0.000 0.914 71 S CB -0.584 61.501 63.200 -1.858 0.000 0.776 71 S HN 0.810 nan 8.310 nan 0.000 0.523 72 S N 1.522 117.011 115.700 -0.352 0.000 2.563 72 S HA 0.123 4.590 4.470 -0.005 0.000 0.284 72 S C 1.212 175.807 174.600 -0.008 0.000 1.331 72 S CA -0.437 57.709 58.200 -0.090 0.000 1.047 72 S CB 0.410 63.671 63.200 0.102 0.000 0.859 72 S HN 0.317 nan 8.310 nan 0.000 0.514 73 K N 2.978 123.399 120.400 0.035 0.000 2.360 73 K HA -0.056 4.261 4.320 -0.005 0.000 0.201 73 K C 1.664 178.323 176.600 0.097 0.000 1.046 73 K CA 1.300 57.625 56.287 0.062 0.000 0.945 73 K CB -0.256 32.272 32.500 0.048 0.000 0.750 73 K HN 0.721 nan 8.250 nan 0.000 0.464 74 Q N 0.054 119.928 119.800 0.124 0.000 2.360 74 Q HA 0.060 4.397 4.340 -0.005 0.000 0.202 74 Q C 0.958 177.112 176.000 0.257 0.000 0.915 74 Q CA 0.046 55.950 55.803 0.169 0.000 0.943 74 Q CB 0.561 29.390 28.738 0.151 0.000 1.064 74 Q HN -0.020 nan 8.270 nan 0.000 0.511 75 V N -0.924 119.107 119.914 0.195 0.000 7.035 75 V HA 0.070 4.187 4.120 -0.005 0.000 0.234 75 V C 1.206 177.445 176.094 0.241 0.000 1.636 75 V CA -0.486 61.917 62.300 0.172 0.000 0.731 75 V CB -0.155 31.586 31.823 -0.136 0.000 1.817 75 V HN 0.079 nan 8.190 nan 0.000 0.333 76 L N 0.905 122.171 121.223 0.073 0.000 2.492 76 L HA 0.147 4.484 4.340 -0.005 0.000 0.223 76 L C 2.231 179.245 176.870 0.238 0.000 1.132 76 L CA 1.173 56.125 54.840 0.186 0.000 0.850 76 L CB -0.749 41.405 42.059 0.159 0.000 0.966 76 L HN 0.779 nan 8.230 nan 0.000 0.454 77 G N -0.866 108.011 108.800 0.128 0.000 2.679 77 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.212 77 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.212 77 G C 0.463 175.452 174.900 0.148 0.000 1.137 77 G CA -0.098 45.105 45.100 0.172 0.000 0.787 77 G HN 0.219 nan 8.290 nan 0.000 0.534 78 D N 1.012 121.496 120.400 0.141 0.000 2.358 78 D HA 0.099 4.736 4.640 -0.005 0.000 0.258 78 D C -0.696 175.670 176.300 0.109 0.000 1.223 78 D CA -2.189 51.881 54.000 0.117 0.000 0.886 78 D CB 1.781 42.656 40.800 0.125 0.000 1.120 78 D HN 0.092 nan 8.370 nan 0.000 0.482 79 P HA -0.132 nan 4.420 nan 0.000 0.222 79 P C 0.911 178.234 177.300 0.038 0.000 1.147 79 P CA 1.064 64.192 63.100 0.046 0.000 0.790 79 P CB -0.035 31.681 31.700 0.026 0.000 0.780 80 T N -3.582 111.014 114.554 0.070 0.000 3.169 80 T HA 0.210 4.557 4.350 -0.005 0.000 0.250 80 T C 0.483 175.308 174.700 0.208 0.000 1.111 80 T CA -0.368 61.800 62.100 0.114 0.000 1.010 80 T CB -0.576 68.363 68.868 0.118 0.000 0.984 80 T HN -0.078 nan 8.240 nan 0.000 0.537 81 L N 1.838 123.159 121.223 0.164 0.000 2.313 81 L HA 0.675 5.012 4.340 -0.005 0.000 0.283 81 L C -0.822 176.156 176.870 0.179 0.000 1.013 81 L CA -0.820 54.129 54.840 0.181 0.000 0.816 81 L CB 1.395 43.552 42.059 0.164 0.000 1.236 81 L HN -0.085 nan 8.230 nan 0.000 0.419 82 R N 2.805 123.425 120.500 0.200 0.000 2.637 82 R HA 0.779 5.116 4.340 -0.005 0.000 0.291 82 R C -0.693 175.649 176.300 0.070 0.000 0.963 82 R CA -0.368 55.816 56.100 0.140 0.000 0.901 82 R CB 1.926 32.341 30.300 0.191 0.000 1.160 82 R HN 0.875 nan 8.270 nan 0.000 0.457 83 T N -1.550 113.012 114.554 0.013 0.000 2.841 83 T HA 0.446 4.793 4.350 -0.005 0.000 0.296 83 T C -0.904 173.726 174.700 -0.117 0.000 1.166 83 T CA -0.886 61.134 62.100 -0.133 0.000 1.007 83 T CB 2.493 71.327 68.868 -0.058 0.000 1.253 83 T HN 0.411 nan 8.240 nan 0.000 0.511 84 Q N 0.690 120.343 119.800 -0.245 0.000 2.374 84 Q HA 0.266 4.603 4.340 -0.005 0.000 0.250 84 Q C -1.607 174.284 176.000 -0.182 0.000 0.918 84 Q CA -0.535 55.193 55.803 -0.126 0.000 0.778 84 Q CB 0.802 29.462 28.738 -0.129 0.000 1.328 84 Q HN 0.886 nan 8.270 nan 0.000 0.445 85 H N 3.328 122.344 119.070 -0.091 0.000 2.855 85 H HA 0.169 4.722 4.556 -0.005 0.000 0.238 85 H C -1.027 174.310 175.328 0.015 0.000 1.847 85 H CA 0.034 56.038 56.048 -0.073 0.000 1.368 85 H CB -0.357 29.253 29.762 -0.253 0.000 1.758 85 H HN 0.368 nan 8.280 nan 0.000 0.546 86 F N 2.334 122.237 119.950 -0.080 0.000 2.471 86 F HA 0.191 4.715 4.527 -0.006 0.000 0.365 86 F C 0.054 175.850 175.800 -0.007 0.000 1.095 86 F CA -0.778 57.191 58.000 -0.051 0.000 1.174 86 F CB 0.055 39.007 39.000 -0.080 0.000 1.105 86 F HN 0.290 nan 8.300 nan 0.000 0.535 87 I N 6.166 126.562 120.570 -0.290 0.000 2.352 87 I HA 0.329 4.496 4.170 -0.005 0.000 0.290 87 I C 0.863 176.811 176.117 -0.281 0.000 1.036 87 I CA 0.102 61.276 61.300 -0.210 0.000 1.336 87 I CB 0.668 38.555 38.000 -0.189 0.000 1.407 87 I HN 0.714 nan 8.210 nan 0.000 0.497 88 G N 3.909 112.649 108.800 -0.099 0.000 3.271 88 G HA2 0.486 4.443 3.960 -0.005 0.000 0.174 88 G HA3 0.486 4.443 3.960 -0.005 0.000 0.174 88 G C 0.235 175.124 174.900 -0.018 0.000 1.385 88 G CA -0.488 44.585 45.100 -0.045 0.000 0.979 88 G HN 0.715 nan 8.290 nan 0.000 0.610 89 G N -0.544 108.258 108.800 0.004 0.000 2.353 89 G HA2 0.427 4.384 3.960 -0.005 0.000 0.239 89 G HA3 0.427 4.384 3.960 -0.005 0.000 0.239 89 G C -0.458 174.411 174.900 -0.052 0.000 1.295 89 G CA 0.465 45.560 45.100 -0.009 0.000 0.884 89 G HN 0.472 nan 8.290 nan 0.000 0.537 90 T N 1.846 116.347 114.554 -0.088 0.000 2.886 90 T HA 0.614 4.961 4.350 -0.005 0.000 0.292 90 T C 0.019 174.495 174.700 -0.374 0.000 1.012 90 T CA -0.673 61.257 62.100 -0.285 0.000 0.982 90 T CB 1.661 70.359 68.868 -0.284 0.000 1.018 90 T HN 0.885 nan 8.240 nan 0.000 0.451 91 R N 1.183 121.380 120.500 -0.505 0.000 2.807 91 R HA 0.774 5.111 4.340 -0.005 0.000 0.276 91 R C -1.787 174.237 176.300 -0.459 0.000 0.979 91 R CA -1.025 54.877 56.100 -0.329 0.000 0.928 91 R CB 1.681 31.906 30.300 -0.125 0.000 1.191 91 R HN 0.525 nan 8.270 nan 0.000 0.471 92 W N 0.470 121.773 121.300 0.005 0.000 2.799 92 W HA 0.489 5.147 4.660 -0.004 0.000 0.349 92 W C -0.629 175.899 176.519 0.016 0.000 1.100 92 W CA -0.679 56.652 57.345 -0.024 0.000 1.174 92 W CB 2.074 31.500 29.460 -0.057 0.000 1.427 92 W HN 0.483 nan 8.180 nan 0.000 0.547 93 E N 1.531 121.889 120.200 0.264 0.000 2.281 93 E HA 0.130 4.477 4.350 -0.005 0.000 0.266 93 E C -1.087 175.596 176.600 0.138 0.000 0.893 93 E CA -1.065 55.442 56.400 0.178 0.000 0.798 93 E CB 2.074 31.885 29.700 0.185 0.000 1.245 93 E HN 0.243 nan 8.360 nan 0.000 0.410 94 K N 3.200 123.665 120.400 0.109 0.000 2.316 94 K HA 0.174 4.491 4.320 -0.005 0.000 0.289 94 K C 0.403 177.072 176.600 0.114 0.000 1.070 94 K CA -0.108 56.237 56.287 0.097 0.000 0.928 94 K CB 0.861 33.408 32.500 0.079 0.000 1.039 94 K HN 0.299 nan 8.250 nan 0.000 0.480 95 V N 2.503 122.499 119.914 0.136 0.000 2.426 95 V HA -0.067 4.050 4.120 -0.005 0.000 0.242 95 V C 0.689 176.853 176.094 0.117 0.000 1.036 95 V CA 1.425 63.804 62.300 0.131 0.000 1.044 95 V CB 0.168 32.085 31.823 0.157 0.000 0.688 95 V HN 0.971 nan 8.190 nan 0.000 0.462 96 S N -2.176 113.607 115.700 0.137 0.000 2.727 96 S HA 0.302 4.769 4.470 -0.005 0.000 0.278 96 S C 0.407 175.093 174.600 0.144 0.000 1.186 96 S CA -0.555 57.713 58.200 0.114 0.000 0.836 96 S CB 1.317 64.572 63.200 0.091 0.000 1.186 96 S HN 0.051 nan 8.310 nan 0.000 0.499 97 E N 1.404 121.666 120.200 0.104 0.000 2.160 97 E HA -0.122 4.225 4.350 -0.005 0.000 0.195 97 E C 0.541 177.209 176.600 0.113 0.000 0.991 97 E CA 1.878 58.337 56.400 0.099 0.000 0.810 97 E CB -0.401 29.324 29.700 0.043 0.000 0.742 97 E HN 0.828 nan 8.360 nan 0.000 0.466 98 D N -0.448 120.009 120.400 0.096 0.000 2.535 98 D HA 0.092 4.729 4.640 -0.005 0.000 0.229 98 D C -0.350 176.084 176.300 0.223 0.000 1.238 98 D CA -0.150 53.856 54.000 0.010 0.000 0.824 98 D CB -0.082 40.661 40.800 -0.095 0.000 1.045 98 D HN -0.020 nan 8.370 nan 0.000 0.500 99 E N 0.010 120.434 120.200 0.373 0.000 2.263 99 E HA 0.563 4.910 4.350 -0.005 0.000 0.268 99 E C -1.287 175.528 176.600 0.358 0.000 0.884 99 E CA -0.914 55.719 56.400 0.388 0.000 0.766 99 E CB 3.025 32.859 29.700 0.224 0.000 1.196 99 E HN -0.129 nan 8.360 nan 0.000 0.416 100 V N 3.911 124.017 119.914 0.321 0.000 2.876 100 V HA 0.498 4.615 4.120 -0.005 0.000 0.312 100 V C -0.510 175.717 176.094 0.222 0.000 1.085 100 V CA -0.695 61.683 62.300 0.129 0.000 0.945 100 V CB 2.072 33.718 31.823 -0.295 0.000 1.017 100 V HN 0.618 nan 8.190 nan 0.000 0.428 101 I N 2.403 123.051 120.570 0.131 0.000 2.441 101 I HA 0.712 4.879 4.170 -0.005 0.000 0.295 101 I C 0.484 176.557 176.117 -0.073 0.000 0.994 101 I CA -0.294 60.954 61.300 -0.086 0.000 1.144 101 I CB 2.053 39.872 38.000 -0.301 0.000 1.314 101 I HN 0.748 nan 8.210 nan 0.000 0.445 102 G N 5.041 113.702 108.800 -0.231 0.000 2.530 102 G HA2 0.565 4.522 3.960 -0.005 0.000 0.316 102 G HA3 0.565 4.522 3.960 -0.005 0.000 0.316 102 G C -1.658 172.545 174.900 -1.162 0.000 1.298 102 G CA -0.262 44.433 45.100 -0.676 0.000 0.948 102 G HN 0.361 nan 8.290 nan 0.000 0.486 103 Y N 2.433 122.167 120.300 -0.944 0.000 2.353 103 Y HA 0.390 4.937 4.550 -0.004 0.000 0.340 103 Y C 0.519 175.909 175.900 -0.850 0.000 0.972 103 Y CA -0.506 57.168 58.100 -0.710 0.000 1.157 103 Y CB 1.169 39.376 38.460 -0.421 0.000 1.157 103 Y HN 0.413 nan 8.280 nan 0.000 0.495 104 H N 2.817 121.700 119.070 -0.312 0.000 2.589 104 H HA 0.289 4.842 4.556 -0.005 0.000 0.351 104 H C -0.788 174.446 175.328 -0.157 0.000 1.074 104 H CA -0.972 54.900 56.048 -0.294 0.000 1.203 104 H CB 1.642 31.155 29.762 -0.416 0.000 1.558 104 H HN 0.647 nan 8.280 nan 0.000 0.522 105 Q N 1.841 121.653 119.800 0.020 0.000 2.314 105 Q HA 0.334 4.671 4.340 -0.005 0.000 0.258 105 Q C -0.713 175.315 176.000 0.046 0.000 0.954 105 Q CA -0.486 55.336 55.803 0.033 0.000 0.890 105 Q CB 1.285 30.045 28.738 0.037 0.000 1.210 105 Q HN 0.242 nan 8.270 nan 0.000 0.410 106 L N 2.102 123.357 121.223 0.053 0.000 2.408 106 L HA 0.456 4.793 4.340 -0.005 0.000 0.268 106 L C -0.839 176.037 176.870 0.011 0.000 0.986 106 L CA -0.243 54.634 54.840 0.061 0.000 0.820 106 L CB 2.001 44.121 42.059 0.101 0.000 1.303 106 L HN 0.471 nan 8.230 nan 0.000 0.411 107 R N 3.361 123.872 120.500 0.017 0.000 2.468 107 R HA 0.590 4.927 4.340 -0.005 0.000 0.302 107 R C -2.023 174.176 176.300 -0.169 0.000 1.041 107 R CA -0.374 55.657 56.100 -0.116 0.000 0.899 107 R CB 1.395 31.683 30.300 -0.021 0.000 1.167 107 R HN 0.408 nan 8.270 nan 0.000 0.483 108 V N 6.902 126.638 119.914 -0.297 0.000 2.275 108 V HA 0.347 4.464 4.120 -0.005 0.000 0.272 108 V C -2.016 173.836 176.094 -0.404 0.000 1.028 108 V CA -1.707 60.356 62.300 -0.396 0.000 0.810 108 V CB 1.175 32.729 31.823 -0.449 0.000 1.043 108 V HN 0.609 nan 8.190 nan 0.000 0.453 109 P HA 0.369 nan 4.420 nan 0.000 0.275 109 P C -0.985 176.127 177.300 -0.313 0.000 1.227 109 P CA -0.069 62.735 63.100 -0.494 0.000 0.781 109 P CB 0.984 32.191 31.700 -0.820 0.000 0.906 110 H N -0.019 119.144 119.070 0.156 0.000 2.717 110 H HA 0.544 5.097 4.556 -0.005 0.000 0.366 110 H C -0.367 175.003 175.328 0.070 0.000 1.132 110 H CA -0.467 55.633 56.048 0.086 0.000 1.180 110 H CB 2.119 31.920 29.762 0.065 0.000 1.678 110 H HN 0.338 nan 8.280 nan 0.000 0.537 111 Q N 2.380 122.246 119.800 0.110 0.000 2.269 111 Q HA 0.419 4.756 4.340 -0.005 0.000 0.263 111 Q C -1.172 174.784 176.000 -0.073 0.000 0.983 111 Q CA -0.807 54.968 55.803 -0.046 0.000 0.777 111 Q CB 1.361 30.037 28.738 -0.102 0.000 1.273 111 Q HN 0.604 nan 8.270 nan 0.000 0.440 112 R N 2.430 122.836 120.500 -0.158 0.000 2.474 112 R HA 0.468 4.805 4.340 -0.005 0.000 0.295 112 R C -1.133 175.047 176.300 -0.201 0.000 0.980 112 R CA -0.422 55.638 56.100 -0.068 0.000 0.934 112 R CB 1.146 31.412 30.300 -0.057 0.000 1.101 112 R HN 0.493 nan 8.270 nan 0.000 0.469 113 Y N 0.480 120.769 120.300 -0.019 0.000 2.528 113 Y HA 0.209 4.756 4.550 -0.005 0.000 0.335 113 Y C 1.407 177.298 175.900 -0.016 0.000 1.093 113 Y CA -0.921 57.167 58.100 -0.019 0.000 1.134 113 Y CB 1.310 39.761 38.460 -0.015 0.000 1.253 113 Y HN 0.474 nan 8.280 nan 0.000 0.478 114 K N 0.134 120.619 120.400 0.141 0.000 2.026 114 K HA -0.147 4.170 4.320 -0.005 0.000 0.208 114 K C -0.665 175.978 176.600 0.072 0.000 1.048 114 K CA 2.231 58.562 56.287 0.074 0.000 0.929 114 K CB 0.014 32.545 32.500 0.051 0.000 0.713 114 K HN 0.945 nan 8.250 nan 0.000 0.439 115 D N -3.800 116.651 120.400 0.085 0.000 2.759 115 D HA -0.018 4.619 4.640 -0.005 0.000 0.321 115 D C 0.498 176.809 176.300 0.019 0.000 1.267 115 D CA -0.227 53.800 54.000 0.046 0.000 0.933 115 D CB 0.661 41.477 40.800 0.026 0.000 1.431 115 D HN -0.025 nan 8.370 nan 0.000 0.504 116 T N -3.394 111.156 114.554 -0.007 0.000 2.946 116 T HA -0.202 4.145 4.350 -0.005 0.000 0.271 116 T C 1.637 176.294 174.700 -0.072 0.000 1.104 116 T CA 1.913 63.988 62.100 -0.042 0.000 1.114 116 T CB -1.214 67.638 68.868 -0.027 0.000 0.867 116 T HN 0.640 nan 8.240 nan 0.000 0.513 117 T N -0.457 114.067 114.554 -0.050 0.000 3.035 117 T HA 0.072 4.419 4.350 -0.005 0.000 0.268 117 T C 1.289 175.929 174.700 -0.100 0.000 1.109 117 T CA 0.581 62.648 62.100 -0.056 0.000 1.119 117 T CB -0.618 68.237 68.868 -0.022 0.000 0.900 117 T HN 0.340 nan 8.240 nan 0.000 0.503 118 M N -0.266 119.242 119.600 -0.154 0.000 2.682 118 M HA -0.168 4.309 4.480 -0.005 0.000 0.196 118 M C 0.455 176.738 176.300 -0.029 0.000 0.542 118 M CA 0.652 55.738 55.300 -0.358 0.000 0.593 118 M CB -1.791 30.457 32.600 -0.587 0.000 2.183 118 M HN 0.363 nan 8.290 nan 0.000 0.663 119 K N 1.060 121.503 120.400 0.072 0.000 2.186 119 K HA 0.091 4.408 4.320 -0.005 0.000 0.202 119 K C 0.884 177.568 176.600 0.139 0.000 1.052 119 K CA 1.277 57.618 56.287 0.090 0.000 0.965 119 K CB 0.372 32.899 32.500 0.045 0.000 0.746 119 K HN 0.819 nan 8.250 nan 0.000 0.457 120 E N 0.005 120.314 120.200 0.182 0.000 2.275 120 E HA 0.318 4.665 4.350 -0.005 0.000 0.270 120 E C -1.049 175.570 176.600 0.032 0.000 0.882 120 E CA -0.729 55.729 56.400 0.097 0.000 0.758 120 E CB 1.963 31.686 29.700 0.038 0.000 1.195 120 E HN -0.312 nan 8.360 nan 0.000 0.419 121 V N 3.536 123.361 119.914 -0.148 0.000 2.555 121 V HA 0.116 4.233 4.120 -0.005 0.000 0.286 121 V C 1.163 177.129 176.094 -0.213 0.000 1.044 121 V CA 0.660 62.734 62.300 -0.375 0.000 1.026 121 V CB 1.038 32.614 31.823 -0.413 0.000 0.981 121 V HN 1.027 nan 8.190 nan 0.000 0.480 122 T N 0.956 115.389 114.554 -0.201 0.000 2.990 122 T HA 0.382 4.729 4.350 -0.005 0.000 0.249 122 T C 0.246 174.866 174.700 -0.133 0.000 1.039 122 T CA 0.074 62.101 62.100 -0.122 0.000 1.036 122 T CB 0.409 69.235 68.868 -0.069 0.000 0.994 122 T HN 0.449 nan 8.240 nan 0.000 0.489 123 M N 0.330 119.824 119.600 -0.176 0.000 2.534 123 M HA 0.546 5.023 4.480 -0.005 0.000 0.280 123 M C -2.312 173.870 176.300 -0.196 0.000 1.217 123 M CA -0.608 54.596 55.300 -0.160 0.000 0.893 123 M CB 2.435 34.961 32.600 -0.124 0.000 1.730 123 M HN -0.056 nan 8.290 nan 0.000 0.483 124 K N 0.995 121.279 120.400 -0.194 0.000 2.508 124 K HA 0.880 5.197 4.320 -0.005 0.000 0.260 124 K C -1.117 175.441 176.600 -0.069 0.000 0.949 124 K CA -1.066 55.094 56.287 -0.211 0.000 0.834 124 K CB 2.617 34.759 32.500 -0.597 0.000 1.365 124 K HN 0.833 nan 8.250 nan 0.000 0.437 125 G N 1.834 110.663 108.800 0.048 0.000 2.193 125 G HA2 0.232 4.189 3.960 -0.005 0.000 0.305 125 G HA3 0.232 4.189 3.960 -0.005 0.000 0.305 125 G C -1.852 173.332 174.900 0.473 0.000 1.427 125 G CA -0.625 44.599 45.100 0.206 0.000 1.137 125 G HN 0.640 nan 8.290 nan 0.000 0.576 126 H N 1.208 120.426 119.070 0.246 0.000 2.551 126 H HA 0.646 5.198 4.556 -0.005 0.000 0.321 126 H C 0.378 175.436 175.328 -0.451 0.000 1.028 126 H CA -0.594 55.432 56.048 -0.036 0.000 1.215 126 H CB 2.134 31.849 29.762 -0.077 0.000 1.414 126 H HN 0.721 nan 8.280 nan 0.000 0.480 127 A N 3.156 125.659 122.820 -0.529 0.000 2.331 127 A HA 0.304 4.621 4.320 -0.005 0.000 0.283 127 A C -0.789 176.299 177.584 -0.826 0.000 1.142 127 A CA -0.608 50.904 52.037 -0.875 0.000 0.812 127 A CB -0.023 18.225 19.000 -1.254 0.000 1.074 127 A HN 0.795 nan 8.150 nan 0.000 0.497 128 H N 0.858 119.613 119.070 -0.525 0.000 2.551 128 H HA 0.605 5.159 4.556 -0.004 0.000 0.321 128 H C -0.083 175.104 175.328 -0.235 0.000 1.028 128 H CA 0.088 55.882 56.048 -0.423 0.000 1.215 128 H CB 1.588 30.910 29.762 -0.733 0.000 1.414 128 H HN 0.585 nan 8.280 nan 0.000 0.480 129 S N 2.089 117.764 115.700 -0.042 0.000 2.599 129 S HA 0.811 5.278 4.470 -0.005 0.000 0.287 129 S C -1.066 173.565 174.600 0.052 0.000 1.105 129 S CA -0.686 57.524 58.200 0.017 0.000 0.899 129 S CB 1.056 64.263 63.200 0.011 0.000 1.100 129 S HN 0.732 nan 8.310 nan 0.000 0.482 130 A N 3.486 126.346 122.820 0.067 0.000 2.277 130 A HA 0.529 4.846 4.320 -0.005 0.000 0.318 130 A C -0.321 177.300 177.584 0.062 0.000 1.339 130 A CA -0.677 51.396 52.037 0.060 0.000 0.875 130 A CB -0.058 18.981 19.000 0.064 0.000 1.158 130 A HN 0.839 nan 8.150 nan 0.000 0.514 131 N N 1.997 120.714 118.700 0.027 0.000 2.438 131 N HA 0.412 5.149 4.740 -0.005 0.000 0.282 131 N C -1.206 174.210 175.510 -0.156 0.000 1.037 131 N CA -0.340 52.712 53.050 0.003 0.000 0.942 131 N CB 1.731 40.231 38.487 0.022 0.000 1.136 131 N HN 0.672 nan 8.380 nan 0.000 0.481 132 L N 3.709 124.813 121.223 -0.198 0.000 2.287 132 L HA 0.379 4.716 4.340 -0.005 0.000 0.287 132 L C -0.858 175.679 176.870 -0.555 0.000 1.022 132 L CA -0.594 53.895 54.840 -0.585 0.000 0.814 132 L CB 0.540 42.206 42.059 -0.656 0.000 1.217 132 L HN 0.579 nan 8.230 nan 0.000 0.420 133 H N 4.499 123.087 119.070 -0.803 0.000 2.495 133 H HA 0.329 4.882 4.556 -0.005 0.000 0.348 133 H C -1.227 173.493 175.328 -1.014 0.000 1.113 133 H CA -0.886 54.663 56.048 -0.831 0.000 1.195 133 H CB 1.651 31.078 29.762 -0.557 0.000 1.521 133 H HN 0.528 nan 8.280 nan 0.000 0.509 134 W N 2.997 123.870 121.300 -0.711 0.000 2.469 134 W HA 0.233 4.890 4.660 -0.004 0.000 0.320 134 W C -1.067 174.998 176.519 -0.756 0.000 1.086 134 W CA -0.554 56.467 57.345 -0.541 0.000 1.211 134 W CB 0.977 30.201 29.460 -0.392 0.000 1.298 134 W HN 0.557 nan 8.180 nan 0.000 0.525 135 Y N 1.999 122.386 120.300 0.144 0.000 2.409 135 Y HA 0.364 4.911 4.550 -0.005 0.000 0.343 135 Y C 0.253 176.387 175.900 0.390 0.000 0.973 135 Y CA -1.084 57.144 58.100 0.213 0.000 1.064 135 Y CB 1.661 40.229 38.460 0.180 0.000 1.207 135 Y HN 0.005 nan 8.280 nan 0.000 0.452 136 K N 2.203 122.896 120.400 0.489 0.000 2.324 136 K HA 0.330 4.647 4.320 -0.005 0.000 0.253 136 K C -1.073 175.580 176.600 0.087 0.000 0.932 136 K CA -0.982 55.478 56.287 0.290 0.000 0.799 136 K CB 2.538 35.092 32.500 0.090 0.000 1.154 136 K HN 0.587 nan 8.250 nan 0.000 0.425 137 K N 3.808 123.979 120.400 -0.382 0.000 2.267 137 K HA 0.357 4.674 4.320 -0.005 0.000 0.282 137 K C -0.600 175.778 176.600 -0.371 0.000 1.078 137 K CA -0.233 55.570 56.287 -0.806 0.000 0.903 137 K CB 0.291 31.934 32.500 -1.429 0.000 1.111 137 K HN 0.520 nan 8.250 nan 0.000 0.475 138 I N 4.384 124.806 120.570 -0.247 0.000 2.410 138 I HA 0.114 4.281 4.170 -0.005 0.000 0.286 138 I C -0.593 175.445 176.117 -0.133 0.000 1.009 138 I CA -0.715 60.499 61.300 -0.143 0.000 1.111 138 I CB 1.716 39.673 38.000 -0.071 0.000 1.262 138 I HN 0.724 nan 8.210 nan 0.000 0.443 139 D N 5.310 125.637 120.400 -0.122 0.000 2.689 139 D HA -0.185 4.452 4.640 -0.005 0.000 0.237 139 D C 1.144 177.373 176.300 -0.119 0.000 1.148 139 D CA 1.588 55.529 54.000 -0.098 0.000 0.656 139 D CB -1.059 39.703 40.800 -0.062 0.000 1.050 139 D HN 1.152 nan 8.370 nan 0.000 0.426 140 G N -2.162 106.532 108.800 -0.178 0.000 2.168 140 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.263 140 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.263 140 G C 0.307 175.072 174.900 -0.226 0.000 0.977 140 G CA 0.442 45.423 45.100 -0.198 0.000 0.659 140 G HN 0.708 nan 8.290 nan 0.000 0.533 141 V N -0.225 119.551 119.914 -0.229 0.000 2.540 141 V HA 0.603 4.720 4.120 -0.005 0.000 0.302 141 V C 0.139 176.124 176.094 -0.182 0.000 1.035 141 V CA -1.155 61.054 62.300 -0.153 0.000 0.873 141 V CB 1.394 33.192 31.823 -0.042 0.000 0.992 141 V HN 0.307 nan 8.190 nan 0.000 0.428 142 W N 4.534 125.834 121.300 0.000 0.000 2.253 142 W HA 0.425 5.082 4.660 -0.004 0.000 0.322 142 W C 0.489 177.070 176.519 0.102 0.000 1.342 142 W CA -0.102 57.262 57.345 0.032 0.000 1.218 142 W CB 0.640 30.076 29.460 -0.041 0.000 1.205 142 W HN 0.271 nan 8.180 nan 0.000 0.551 143 K N 3.630 124.276 120.400 0.409 0.000 2.328 143 K HA 0.338 4.655 4.320 -0.005 0.000 0.246 143 K C -1.151 175.707 176.600 0.430 0.000 0.955 143 K CA -1.397 55.094 56.287 0.341 0.000 0.817 143 K CB 1.754 34.367 32.500 0.189 0.000 1.208 143 K HN 0.342 nan 8.250 nan 0.000 0.432 144 F N 1.606 121.685 119.950 0.215 0.000 2.471 144 F HA 0.235 4.759 4.527 -0.005 0.000 0.365 144 F C 0.574 176.306 175.800 -0.113 0.000 1.095 144 F CA 0.018 58.025 58.000 0.012 0.000 1.174 144 F CB 0.627 39.607 39.000 -0.033 0.000 1.105 144 F HN 0.627 nan 8.300 nan 0.000 0.535 145 A N 4.661 127.084 122.820 -0.661 0.000 2.503 145 A HA 0.681 4.998 4.320 -0.005 0.000 0.263 145 A C 0.626 177.806 177.584 -0.675 0.000 1.258 145 A CA 0.340 52.077 52.037 -0.500 0.000 0.936 145 A CB -0.801 18.071 19.000 -0.214 0.000 1.070 145 A HN 1.445 nan 8.150 nan 0.000 0.522 146 G N -0.780 107.253 108.800 -1.280 0.000 2.351 146 G HA2 0.467 4.424 3.960 -0.005 0.000 0.353 146 G HA3 0.467 4.424 3.960 -0.005 0.000 0.353 146 G C -1.160 173.333 174.900 -0.679 0.000 1.358 146 G CA -0.290 44.336 45.100 -0.790 0.000 0.995 146 G HN 1.403 nan 8.290 nan 0.000 0.611 147 L N -2.569 118.555 121.223 -0.164 0.000 2.622 147 L HA 0.985 5.322 4.340 -0.005 0.000 0.258 147 L C -1.123 175.845 176.870 0.162 0.000 0.996 147 L CA -1.184 53.589 54.840 -0.112 0.000 0.858 147 L CB 2.533 44.507 42.059 -0.142 0.000 1.449 147 L HN 0.809 nan 8.230 nan 0.000 0.411 148 K N 3.072 123.504 120.400 0.054 0.000 2.664 148 K HA 0.549 4.866 4.320 -0.005 0.000 0.234 148 K C -2.842 173.855 176.600 0.162 0.000 0.980 148 K CA -1.452 54.942 56.287 0.179 0.000 0.996 148 K CB 1.993 34.561 32.500 0.113 0.000 1.190 148 K HN 0.524 nan 8.250 nan 0.000 0.479 149 P HA 0.223 nan 4.420 nan 0.000 0.278 149 P C -1.161 176.248 177.300 0.182 0.000 1.258 149 P CA -0.288 62.934 63.100 0.203 0.000 0.811 149 P CB 1.122 32.938 31.700 0.193 0.000 1.063 150 D N 1.314 121.801 120.400 0.144 0.000 2.364 150 D HA 0.278 4.915 4.640 -0.005 0.000 0.251 150 D C -0.601 175.777 176.300 0.131 0.000 1.282 150 D CA -0.383 53.706 54.000 0.148 0.000 0.927 150 D CB -0.336 40.541 40.800 0.129 0.000 1.267 150 D HN 0.159 nan 8.370 nan 0.000 0.531 151 I N 3.803 124.462 120.570 0.149 0.000 2.406 151 I HA 0.149 4.317 4.170 -0.005 0.000 0.293 151 I C 1.515 177.732 176.117 0.167 0.000 1.101 151 I CA -0.375 60.991 61.300 0.111 0.000 1.334 151 I CB 0.858 38.936 38.000 0.130 0.000 1.421 151 I HN 0.112 nan 8.210 nan 0.000 0.513 152 R N 6.450 127.050 120.500 0.167 0.000 2.073 152 R HA 0.040 4.377 4.340 -0.005 0.000 0.229 152 R C -0.252 176.297 176.300 0.415 0.000 1.120 152 R CA 1.269 57.536 56.100 0.277 0.000 0.967 152 R CB 0.114 30.620 30.300 0.344 0.000 0.862 152 R HN 0.802 nan 8.270 nan 0.000 0.436 153 W N -3.108 118.278 121.300 0.143 0.000 2.982 153 W HA 0.623 5.282 4.660 -0.002 0.000 0.344 153 W C -1.023 175.655 176.519 0.265 0.000 1.215 153 W CA -1.061 56.380 57.345 0.161 0.000 1.182 153 W CB 0.250 29.759 29.460 0.081 0.000 1.437 153 W HN 0.027 nan 8.180 nan 0.000 0.570 154 G N 0.575 109.592 108.800 0.362 0.000 2.620 154 G HA2 0.479 4.436 3.960 -0.005 0.000 0.301 154 G HA3 0.479 4.436 3.960 -0.005 0.000 0.301 154 G C -1.819 173.250 174.900 0.282 0.000 1.347 154 G CA -0.786 44.398 45.100 0.140 0.000 0.971 154 G HN 0.555 nan 8.290 nan 0.000 0.488 155 E N 0.646 120.918 120.200 0.119 0.000 2.313 155 E HA 0.558 4.905 4.350 -0.005 0.000 0.272 155 E C 0.037 176.606 176.600 -0.052 0.000 1.038 155 E CA -0.325 56.096 56.400 0.035 0.000 0.863 155 E CB 0.578 30.262 29.700 -0.027 0.000 1.060 155 E HN 0.375 nan 8.360 nan 0.000 0.402 156 F N 1.073 121.030 119.950 0.012 0.000 2.183 156 F HA -0.352 4.173 4.527 -0.003 0.000 0.318 156 F C 0.438 176.245 175.800 0.012 0.000 0.287 156 F CA 1.228 59.198 58.000 -0.050 0.000 0.912 156 F CB -0.779 38.097 39.000 -0.206 0.000 4.135 156 F HN 0.594 nan 8.300 nan 0.000 0.137 157 D N 0.687 121.216 120.400 0.215 0.000 2.930 157 D HA 0.200 4.837 4.640 -0.005 0.000 0.304 157 D C 0.916 177.260 176.300 0.073 0.000 1.298 157 D CA -0.127 53.939 54.000 0.111 0.000 0.949 157 D CB -0.285 40.541 40.800 0.045 0.000 1.013 157 D HN 0.296 nan 8.370 nan 0.000 0.510 158 F N 2.896 122.863 119.950 0.027 0.000 2.161 158 F HA -0.224 4.300 4.527 -0.005 0.000 0.300 158 F C 1.970 177.767 175.800 -0.004 0.000 1.089 158 F CA 1.541 59.533 58.000 -0.013 0.000 1.282 158 F CB 0.152 39.173 39.000 0.035 0.000 1.010 158 F HN 0.094 nan 8.300 nan 0.000 0.485 159 D N 0.144 120.464 120.400 -0.132 0.000 2.158 159 D HA -0.262 4.375 4.640 -0.005 0.000 0.197 159 D C 1.957 178.114 176.300 -0.239 0.000 0.995 159 D CA 1.441 55.334 54.000 -0.178 0.000 0.846 159 D CB -0.769 40.027 40.800 -0.006 0.000 0.941 159 D HN 0.397 nan 8.370 nan 0.000 0.456 160 R N -0.128 120.254 120.500 -0.198 0.000 2.200 160 R HA 0.087 4.424 4.340 -0.005 0.000 0.208 160 R C 2.510 178.659 176.300 -0.252 0.000 1.033 160 R CA -0.054 55.943 56.100 -0.172 0.000 1.000 160 R CB 0.041 30.278 30.300 -0.105 0.000 0.906 160 R HN 0.181 nan 8.270 nan 0.000 0.462 161 I N 0.439 120.757 120.570 -0.421 0.000 2.151 161 I HA -0.259 3.908 4.170 -0.005 0.000 0.243 161 I C 1.025 176.764 176.117 -0.629 0.000 1.080 161 I CA 1.797 62.735 61.300 -0.603 0.000 1.339 161 I CB -0.460 36.977 38.000 -0.939 0.000 1.039 161 I HN 0.056 nan 8.210 nan 0.000 0.409 162 F N 0.795 120.587 119.950 -0.264 0.000 2.923 162 F HA 0.215 4.739 4.527 -0.005 0.000 0.314 162 F C 1.846 177.577 175.800 -0.115 0.000 1.196 162 F CA -0.657 57.270 58.000 -0.121 0.000 1.320 162 F CB -0.500 38.484 39.000 -0.025 0.000 0.953 162 F HN 0.049 nan 8.300 nan 0.000 0.505 163 E N 1.050 121.245 120.200 -0.009 0.000 2.049 163 E HA -0.232 4.115 4.350 -0.005 0.000 0.198 163 E C 1.119 177.722 176.600 0.006 0.000 1.007 163 E CA 2.054 58.437 56.400 -0.030 0.000 0.809 163 E CB 0.167 29.835 29.700 -0.054 0.000 0.749 163 E HN 0.337 nan 8.360 nan 0.000 0.450 164 D N -0.570 119.849 120.400 0.033 0.000 2.097 164 D HA -0.104 4.533 4.640 -0.005 0.000 0.195 164 D C 1.881 178.211 176.300 0.050 0.000 0.989 164 D CA 1.457 55.474 54.000 0.028 0.000 0.827 164 D CB -0.794 40.028 40.800 0.037 0.000 0.966 164 D HN 0.386 nan 8.370 nan 0.000 0.456 165 G N 0.685 109.574 108.800 0.149 0.000 2.440 165 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.218 165 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.218 165 G C 1.748 176.771 174.900 0.205 0.000 1.154 165 G CA 0.490 45.730 45.100 0.232 0.000 0.767 165 G HN 0.231 nan 8.290 nan 0.000 0.552 166 R N 0.292 120.843 120.500 0.085 0.000 2.115 166 R HA 0.014 4.351 4.340 -0.005 0.000 0.230 166 R C 2.484 178.776 176.300 -0.013 0.000 1.111 166 R CA 1.287 57.362 56.100 -0.041 0.000 0.976 166 R CB -0.132 30.025 30.300 -0.237 0.000 0.870 166 R HN 0.471 nan 8.270 nan 0.000 0.445 167 E N -0.700 119.487 120.200 -0.021 0.000 2.158 167 E HA -0.059 4.288 4.350 -0.005 0.000 0.191 167 E C 1.573 178.137 176.600 -0.061 0.000 0.982 167 E CA 1.119 57.498 56.400 -0.036 0.000 0.823 167 E CB 0.185 29.860 29.700 -0.041 0.000 0.766 167 E HN 0.244 nan 8.360 nan 0.000 0.468 168 T N 0.539 115.021 114.554 -0.119 0.000 2.809 168 T HA -0.040 4.308 4.350 -0.005 0.000 0.260 168 T C 1.310 175.795 174.700 -0.357 0.000 1.039 168 T CA 0.873 62.790 62.100 -0.305 0.000 1.141 168 T CB -0.148 68.412 68.868 -0.514 0.000 0.869 168 T HN 0.067 nan 8.240 nan 0.000 0.437 169 F N 0.777 120.782 119.950 0.093 0.000 2.664 169 F HA 0.343 4.867 4.527 -0.005 0.000 0.296 169 F C 2.333 178.281 175.800 0.246 0.000 1.125 169 F CA 0.006 58.118 58.000 0.187 0.000 1.444 169 F CB -0.174 38.950 39.000 0.207 0.000 1.114 169 F HN 0.213 nan 8.300 nan 0.000 0.576 170 G N -1.652 107.302 108.800 0.258 0.000 3.159 170 G HA2 0.043 4.000 3.960 -0.005 0.000 0.232 170 G HA3 0.043 4.000 3.960 -0.005 0.000 0.232 170 G C -0.132 174.811 174.900 0.072 0.000 1.116 170 G CA -0.120 45.082 45.100 0.169 0.000 0.767 170 G HN 0.126 nan 8.290 nan 0.000 0.547 171 D N 0.449 120.878 120.400 0.049 0.000 2.689 171 D HA -0.107 4.530 4.640 -0.005 0.000 0.237 171 D C 0.662 176.958 176.300 -0.006 0.000 1.148 171 D CA 0.920 54.926 54.000 0.009 0.000 0.656 171 D CB -0.315 40.494 40.800 0.016 0.000 1.050 171 D HN 0.265 nan 8.370 nan 0.000 0.426 172 K N 0.000 120.391 120.400 -0.014 0.000 2.780 172 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 172 K CA 0.000 56.273 56.287 -0.022 0.000 0.838 172 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543