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 2d6y_1_B DATA FIRST_RESID 5 DATA SEQUENCE DPEATKARIF EAAVAEFARH GIAGARIDRI AAEARANKQL IYAYYGNKGE DATA SEQUENCE LFASVLEKKX LDLAISVPVD PDDIEGWIDR LLDYHAAHPE LLRLLFWEGX DATA SEQUENCE EYGTAELPHE AERQEHYARK VAAVRDGQER GVITDAIPAP DLLFLLVAXA DATA SEQUENCE NWAVVVPQXK RILVGGGDAG TDGLRDSIKK AARRIVDR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.283 176.300 -0.028 0.000 2.045 5 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 5 D CB 0.000 40.785 40.800 -0.024 0.000 0.688 6 P HA 0.033 nan 4.420 nan 0.000 0.233 6 P C 0.755 178.046 177.300 -0.016 0.000 1.167 6 P CA 0.886 63.974 63.100 -0.020 0.000 0.770 6 P CB -0.008 31.685 31.700 -0.012 0.000 0.837 7 E N -0.061 120.131 120.200 -0.014 0.000 2.442 7 E HA 0.054 4.404 4.350 0.000 0.000 0.195 7 E C 0.606 177.197 176.600 -0.015 0.000 1.030 7 E CA -0.011 56.383 56.400 -0.011 0.000 0.869 7 E CB -0.571 29.125 29.700 -0.006 0.000 0.857 7 E HN 0.021 nan 8.360 nan 0.000 0.505 8 A N 1.489 124.294 122.820 -0.025 0.000 2.531 8 A HA 0.123 4.443 4.320 0.000 0.000 0.236 8 A C 1.233 178.780 177.584 -0.062 0.000 1.062 8 A CA 0.432 52.447 52.037 -0.035 0.000 0.760 8 A CB 0.149 19.120 19.000 -0.047 0.000 0.995 8 A HN 0.180 nan 8.150 nan 0.000 0.501 9 T N 1.541 116.055 114.554 -0.067 0.000 2.684 9 T HA -0.179 4.171 4.350 0.000 0.000 0.267 9 T C 1.941 176.491 174.700 -0.249 0.000 1.036 9 T CA 1.911 63.951 62.100 -0.100 0.000 1.148 9 T CB -0.193 68.669 68.868 -0.009 0.000 0.863 9 T HN 0.753 nan 8.240 nan 0.000 0.436 10 K N 0.834 120.930 120.400 -0.507 0.000 2.063 10 K HA -0.082 4.238 4.320 0.000 0.000 0.208 10 K C 2.474 179.002 176.600 -0.120 0.000 1.048 10 K CA 1.292 57.234 56.287 -0.575 0.000 0.928 10 K CB -0.296 31.814 32.500 -0.651 0.000 0.713 10 K HN 0.305 nan 8.250 nan 0.000 0.442 11 A N 1.153 123.916 122.820 -0.094 0.000 1.930 11 A HA -0.132 4.188 4.320 0.000 0.000 0.217 11 A C 2.068 179.684 177.584 0.053 0.000 1.175 11 A CA 1.268 53.295 52.037 -0.016 0.000 0.627 11 A CB -0.384 18.584 19.000 -0.052 0.000 0.815 11 A HN 0.298 nan 8.150 nan 0.000 0.443 12 R N -0.594 119.909 120.500 0.005 0.000 2.075 12 R HA -0.022 4.318 4.340 0.000 0.000 0.232 12 R C 2.007 178.318 176.300 0.019 0.000 1.126 12 R CA 1.549 57.656 56.100 0.012 0.000 0.963 12 R CB -0.448 29.846 30.300 -0.010 0.000 0.858 12 R HN 0.573 nan 8.270 nan 0.000 0.435 13 I N -0.038 120.541 120.570 0.015 0.000 2.179 13 I HA -0.316 3.855 4.170 0.000 0.000 0.242 13 I C 2.168 178.281 176.117 -0.007 0.000 1.088 13 I CA 1.307 62.609 61.300 0.003 0.000 1.357 13 I CB -0.327 37.710 38.000 0.062 0.000 1.051 13 I HN 0.101 nan 8.210 nan 0.000 0.409 14 F N 2.067 121.976 119.950 -0.068 0.000 2.065 14 F HA -0.305 4.222 4.527 0.000 0.000 0.298 14 F C 2.610 178.364 175.800 -0.077 0.000 1.112 14 F CA 1.908 59.856 58.000 -0.086 0.000 1.212 14 F CB -0.153 38.839 39.000 -0.013 0.000 0.975 14 F HN 0.014 nan 8.300 nan 0.000 0.476 15 E N 0.474 120.787 120.200 0.187 0.000 2.077 15 E HA -0.185 4.165 4.350 0.000 0.000 0.193 15 E C 2.377 178.945 176.600 -0.053 0.000 0.989 15 E CA 1.214 57.663 56.400 0.081 0.000 0.800 15 E CB -0.958 28.805 29.700 0.106 0.000 0.746 15 E HN 0.509 nan 8.360 nan 0.000 0.452 16 A N 1.283 124.060 122.820 -0.073 0.000 1.930 16 A HA -0.043 4.277 4.320 0.000 0.000 0.217 16 A C 2.395 179.849 177.584 -0.217 0.000 1.175 16 A CA 1.884 53.850 52.037 -0.118 0.000 0.627 16 A CB -0.486 18.450 19.000 -0.108 0.000 0.815 16 A HN 0.257 nan 8.150 nan 0.000 0.443 17 A N -0.452 122.197 122.820 -0.286 0.000 1.902 17 A HA 0.001 4.321 4.320 0.000 0.000 0.217 17 A C 2.230 179.607 177.584 -0.345 0.000 1.181 17 A CA 1.762 53.529 52.037 -0.451 0.000 0.623 17 A CB -0.959 17.805 19.000 -0.394 0.000 0.818 17 A HN 0.361 nan 8.150 nan 0.000 0.443 18 V N -0.046 119.714 119.914 -0.257 0.000 2.255 18 V HA -0.289 3.831 4.120 0.000 0.000 0.247 18 V C 3.094 179.162 176.094 -0.044 0.000 1.051 18 V CA 2.130 64.349 62.300 -0.135 0.000 1.018 18 V CB -1.346 30.371 31.823 -0.177 0.000 0.641 18 V HN 0.629 nan 8.190 nan 0.000 0.445 19 A N -0.127 122.650 122.820 -0.071 0.000 1.883 19 A HA -0.297 4.023 4.320 0.000 0.000 0.217 19 A C 2.200 179.763 177.584 -0.035 0.000 1.186 19 A CA 2.300 54.317 52.037 -0.033 0.000 0.624 19 A CB -0.584 18.394 19.000 -0.037 0.000 0.822 19 A HN 0.590 nan 8.150 nan 0.000 0.444 20 E N -0.508 119.613 120.200 -0.132 0.000 2.077 20 E HA -0.127 4.223 4.350 0.000 0.000 0.193 20 E C 1.623 178.158 176.600 -0.109 0.000 0.989 20 E CA 1.518 57.825 56.400 -0.156 0.000 0.800 20 E CB -0.520 28.965 29.700 -0.358 0.000 0.746 20 E HN 0.661 nan 8.360 nan 0.000 0.452 21 F N 0.054 119.982 119.950 -0.036 0.000 2.186 21 F HA -0.066 4.461 4.527 0.000 0.000 0.299 21 F C 2.341 178.113 175.800 -0.047 0.000 1.090 21 F CA 0.475 58.449 58.000 -0.043 0.000 1.307 21 F CB -0.238 38.836 39.000 0.122 0.000 1.019 21 F HN 0.149 nan 8.300 nan 0.000 0.489 22 A N 0.685 123.647 122.820 0.237 0.000 1.902 22 A HA -0.181 4.140 4.320 0.000 0.000 0.217 22 A C 2.184 179.958 177.584 0.317 0.000 1.181 22 A CA 1.536 53.745 52.037 0.287 0.000 0.623 22 A CB -0.509 18.590 19.000 0.165 0.000 0.818 22 A HN 0.326 nan 8.150 nan 0.000 0.443 23 R N -1.786 118.777 120.500 0.105 0.000 2.066 23 R HA 0.019 4.359 4.340 0.000 0.000 0.224 23 R C 1.544 177.692 176.300 -0.254 0.000 1.122 23 R CA 1.522 57.590 56.100 -0.054 0.000 0.974 23 R CB -0.333 29.828 30.300 -0.231 0.000 0.871 23 R HN 0.681 nan 8.270 nan 0.000 0.435 24 H N -0.665 118.301 119.070 -0.174 0.000 2.652 24 H HA 0.307 4.863 4.556 0.000 0.000 0.274 24 H C 0.700 175.383 175.328 -1.074 0.000 1.021 24 H CA 0.351 56.156 56.048 -0.406 0.000 1.187 24 H CB 0.957 30.574 29.762 -0.242 0.000 1.505 24 H HN 0.448 nan 8.280 nan 0.000 0.530 25 G N 0.564 108.419 108.800 -1.575 0.000 2.741 25 G HA2 -0.282 3.678 3.960 0.000 0.000 0.222 25 G HA3 -0.282 3.678 3.960 0.000 0.000 0.222 25 G C 0.861 175.415 174.900 -0.576 0.000 1.364 25 G CA -0.045 43.903 45.100 -1.920 0.000 0.866 25 G HN 0.247 nan 8.290 nan 0.000 0.555 26 I N 0.442 120.729 120.570 -0.472 0.000 2.193 26 I HA -0.032 4.138 4.170 0.000 0.000 0.240 26 I C 3.211 179.235 176.117 -0.155 0.000 1.084 26 I CA 1.978 63.083 61.300 -0.325 0.000 1.365 26 I CB -0.778 36.882 38.000 -0.567 0.000 1.064 26 I HN 0.723 nan 8.210 nan 0.000 0.410 27 A N 0.881 123.587 122.820 -0.189 0.000 1.930 27 A HA -0.046 4.274 4.320 0.000 0.000 0.217 27 A C 2.304 179.828 177.584 -0.100 0.000 1.175 27 A CA 1.714 53.679 52.037 -0.120 0.000 0.627 27 A CB -1.227 17.711 19.000 -0.103 0.000 0.815 27 A HN 0.474 nan 8.150 nan 0.000 0.443 28 G N -0.842 107.873 108.800 -0.143 0.000 2.813 28 G HA2 0.376 4.336 3.960 0.000 0.000 0.209 28 G HA3 0.376 4.336 3.960 0.000 0.000 0.209 28 G C 0.647 175.469 174.900 -0.128 0.000 1.150 28 G CA 0.572 45.607 45.100 -0.109 0.000 0.785 28 G HN 0.764 nan 8.290 nan 0.000 0.535 29 A N 0.552 123.310 122.820 -0.102 0.000 2.425 29 A HA 0.661 4.981 4.320 0.000 0.000 0.249 29 A C 0.193 177.687 177.584 -0.150 0.000 1.084 29 A CA -0.346 51.614 52.037 -0.127 0.000 0.781 29 A CB 0.306 19.286 19.000 -0.034 0.000 1.019 29 A HN 0.381 nan 8.150 nan 0.000 0.490 30 R N 2.697 123.066 120.500 -0.218 0.000 2.310 30 R HA 0.347 4.687 4.340 0.000 0.000 0.324 30 R C 0.450 176.649 176.300 -0.168 0.000 0.955 30 R CA -0.823 55.175 56.100 -0.170 0.000 0.830 30 R CB 1.059 31.244 30.300 -0.192 0.000 1.154 30 R HN 0.656 nan 8.270 nan 0.000 0.458 31 I N 1.798 122.301 120.570 -0.113 0.000 2.335 31 I HA -0.247 3.923 4.170 0.000 0.000 0.251 31 I C 1.037 177.073 176.117 -0.134 0.000 1.129 31 I CA 1.427 62.648 61.300 -0.131 0.000 1.402 31 I CB -0.452 37.501 38.000 -0.078 0.000 1.069 31 I HN 0.637 nan 8.210 nan 0.000 0.424 32 D N 0.502 120.843 120.400 -0.098 0.000 2.097 32 D HA -0.172 4.468 4.640 0.000 0.000 0.195 32 D C 2.310 178.550 176.300 -0.099 0.000 0.989 32 D CA 0.912 54.861 54.000 -0.083 0.000 0.827 32 D CB -0.215 40.548 40.800 -0.063 0.000 0.966 32 D HN 0.065 nan 8.370 nan 0.000 0.456 33 R N 0.642 121.069 120.500 -0.121 0.000 2.091 33 R HA -0.039 4.302 4.340 0.000 0.000 0.238 33 R C 2.467 178.688 176.300 -0.131 0.000 1.136 33 R CA 0.553 56.578 56.100 -0.124 0.000 0.959 33 R CB -0.922 29.285 30.300 -0.155 0.000 0.856 33 R HN 0.319 nan 8.270 nan 0.000 0.437 34 I N 0.233 120.699 120.570 -0.172 0.000 2.208 34 I HA -0.287 3.883 4.170 0.000 0.000 0.245 34 I C 2.435 178.472 176.117 -0.133 0.000 1.097 34 I CA 1.446 62.633 61.300 -0.187 0.000 1.363 34 I CB -0.444 37.399 38.000 -0.262 0.000 1.051 34 I HN 0.114 nan 8.210 nan 0.000 0.413 35 A N 0.803 123.551 122.820 -0.120 0.000 1.877 35 A HA -0.172 4.149 4.320 0.000 0.000 0.216 35 A C 2.571 180.118 177.584 -0.062 0.000 1.186 35 A CA 1.948 53.933 52.037 -0.086 0.000 0.620 35 A CB -0.959 17.991 19.000 -0.085 0.000 0.822 35 A HN 0.425 nan 8.150 nan 0.000 0.443 36 A N -0.499 122.283 122.820 -0.063 0.000 1.865 36 A HA -0.201 4.119 4.320 0.000 0.000 0.217 36 A C 1.956 179.514 177.584 -0.044 0.000 1.191 36 A CA 2.205 54.214 52.037 -0.047 0.000 0.623 36 A CB -0.629 18.343 19.000 -0.048 0.000 0.826 36 A HN 0.485 nan 8.150 nan 0.000 0.444 37 E N -0.360 119.807 120.200 -0.056 0.000 2.153 37 E HA -0.034 4.316 4.350 0.000 0.000 0.194 37 E C 1.793 178.368 176.600 -0.042 0.000 0.988 37 E CA 1.224 57.595 56.400 -0.049 0.000 0.811 37 E CB -0.279 29.384 29.700 -0.062 0.000 0.746 37 E HN 0.549 nan 8.360 nan 0.000 0.466 38 A N -0.334 122.457 122.820 -0.047 0.000 2.275 38 A HA 0.132 4.452 4.320 0.000 0.000 0.212 38 A C 0.310 177.882 177.584 -0.022 0.000 1.201 38 A CA 0.266 52.282 52.037 -0.034 0.000 0.843 38 A CB -0.132 18.843 19.000 -0.041 0.000 0.873 38 A HN 0.206 nan 8.150 nan 0.000 0.492 39 R N -2.005 118.482 120.500 -0.022 0.000 3.422 39 R HA -0.203 4.137 4.340 0.000 0.000 0.267 39 R C 0.011 176.308 176.300 -0.005 0.000 1.074 39 R CA 0.572 56.664 56.100 -0.013 0.000 0.718 39 R CB -2.456 27.839 30.300 -0.008 0.000 1.157 39 R HN 0.824 nan 8.270 nan 0.000 0.440 40 A N 0.907 123.722 122.820 -0.008 0.000 2.414 40 A HA 0.464 4.784 4.320 0.000 0.000 0.306 40 A C 0.035 177.618 177.584 -0.001 0.000 1.054 40 A CA -0.772 51.270 52.037 0.008 0.000 0.724 40 A CB 1.162 20.173 19.000 0.018 0.000 1.267 40 A HN 0.306 nan 8.150 nan 0.000 0.418 41 N N 1.631 120.339 118.700 0.013 0.000 2.416 41 N HA -0.044 4.696 4.740 0.000 0.000 0.246 41 N C 0.739 176.240 175.510 -0.016 0.000 1.260 41 N CA 0.441 53.494 53.050 0.005 0.000 0.897 41 N CB 0.935 39.435 38.487 0.022 0.000 1.110 41 N HN 0.809 nan 8.380 nan 0.000 0.439 42 K N 1.738 122.117 120.400 -0.035 0.000 2.103 42 K HA -0.249 4.071 4.320 0.000 0.000 0.207 42 K C 1.869 178.396 176.600 -0.122 0.000 1.048 42 K CA 1.474 57.699 56.287 -0.104 0.000 0.930 42 K CB -0.090 32.378 32.500 -0.054 0.000 0.716 42 K HN 0.734 nan 8.250 nan 0.000 0.444 43 Q N 0.535 120.350 119.800 0.025 0.000 2.170 43 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 43 Q C 2.034 178.087 176.000 0.089 0.000 0.976 43 Q CA 1.148 57.021 55.803 0.116 0.000 0.858 43 Q CB -0.010 28.794 28.738 0.109 0.000 0.907 43 Q HN 0.413 nan 8.270 nan 0.000 0.433 44 L N 0.138 121.401 121.223 0.066 0.000 2.131 44 L HA -0.190 4.150 4.340 0.000 0.000 0.210 44 L C 2.246 179.245 176.870 0.216 0.000 1.092 44 L CA 0.802 55.726 54.840 0.139 0.000 0.759 44 L CB -0.309 41.855 42.059 0.176 0.000 0.903 44 L HN 0.341 nan 8.230 nan 0.000 0.435 45 I N -1.370 119.240 120.570 0.067 0.000 2.179 45 I HA -0.326 3.844 4.170 0.000 0.000 0.242 45 I C 2.335 178.543 176.117 0.152 0.000 1.088 45 I CA 1.443 62.786 61.300 0.072 0.000 1.357 45 I CB -0.363 37.510 38.000 -0.213 0.000 1.051 45 I HN 0.161 nan 8.210 nan 0.000 0.409 46 Y N 0.745 121.152 120.300 0.178 0.000 2.352 46 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 46 Y C 2.572 178.528 175.900 0.094 0.000 1.136 46 Y CA 0.593 58.778 58.100 0.141 0.000 1.227 46 Y CB -1.066 37.447 38.460 0.088 0.000 0.991 46 Y HN 0.113 nan 8.280 nan 0.000 0.545 47 A N -1.087 121.840 122.820 0.177 0.000 1.930 47 A HA -0.166 4.154 4.320 0.000 0.000 0.217 47 A C 1.684 179.191 177.584 -0.128 0.000 1.175 47 A CA 1.397 53.423 52.037 -0.018 0.000 0.627 47 A CB -0.941 17.975 19.000 -0.140 0.000 0.815 47 A HN 0.461 nan 8.150 nan 0.000 0.443 48 Y N -3.104 117.202 120.300 0.009 0.000 2.448 48 Y HA 0.078 4.628 4.550 0.000 0.000 0.289 48 Y C 1.200 176.818 175.900 -0.469 0.000 1.114 48 Y CA 1.051 59.022 58.100 -0.215 0.000 1.235 48 Y CB 0.123 38.461 38.460 -0.202 0.000 1.045 48 Y HN 0.430 nan 8.280 nan 0.000 0.554 49 Y N -2.199 118.261 120.300 0.267 0.000 2.610 49 Y HA 0.377 4.927 4.550 0.000 0.000 0.254 49 Y C 1.776 177.813 175.900 0.227 0.000 1.110 49 Y CA 0.028 58.269 58.100 0.234 0.000 1.238 49 Y CB 0.967 39.562 38.460 0.226 0.000 1.322 49 Y HN 0.054 nan 8.280 nan 0.000 0.547 50 G N 1.838 110.840 108.800 0.337 0.000 4.148 50 G HA2 -0.407 3.553 3.960 0.000 0.000 0.221 50 G HA3 -0.407 3.553 3.960 0.000 0.000 0.221 50 G C 0.100 175.192 174.900 0.319 0.000 1.373 50 G CA 0.886 46.148 45.100 0.269 0.000 0.940 50 G HN 0.595 nan 8.290 nan 0.000 0.610 51 N N -1.799 117.114 118.700 0.356 0.000 2.927 51 N HA 0.510 5.250 4.740 0.000 0.000 0.248 51 N C 0.340 176.058 175.510 0.346 0.000 1.443 51 N CA 0.084 53.338 53.050 0.339 0.000 0.870 51 N CB 1.026 39.607 38.487 0.156 0.000 1.444 51 N HN 0.297 nan 8.380 nan 0.000 0.519 52 K N -0.131 120.470 120.400 0.335 0.000 2.044 52 K HA -0.160 4.160 4.320 0.000 0.000 0.210 52 K C 1.609 178.365 176.600 0.260 0.000 1.049 52 K CA 2.252 58.726 56.287 0.311 0.000 0.927 52 K CB -0.958 31.698 32.500 0.259 0.000 0.713 52 K HN 0.720 nan 8.250 nan 0.000 0.443 53 G N 0.821 109.731 108.800 0.184 0.000 2.418 53 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 53 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 53 G C 1.395 176.377 174.900 0.137 0.000 1.158 53 G CA 1.115 46.305 45.100 0.150 0.000 0.771 53 G HN 0.447 nan 8.290 nan 0.000 0.545 54 E N 0.137 120.438 120.200 0.168 0.000 2.106 54 E HA -0.079 4.271 4.350 0.000 0.000 0.192 54 E C 2.288 178.996 176.600 0.181 0.000 0.984 54 E CA 0.636 57.142 56.400 0.177 0.000 0.806 54 E CB -0.448 29.408 29.700 0.259 0.000 0.750 54 E HN 0.286 nan 8.360 nan 0.000 0.458 55 L N -0.195 121.152 121.223 0.207 0.000 2.017 55 L HA -0.051 4.289 4.340 0.000 0.000 0.208 55 L C 2.190 179.047 176.870 -0.020 0.000 1.073 55 L CA 1.957 56.836 54.840 0.066 0.000 0.745 55 L CB -0.909 41.229 42.059 0.133 0.000 0.894 55 L HN 0.302 nan 8.230 nan 0.000 0.432 56 F N 0.360 120.178 119.950 -0.221 0.000 2.102 56 F HA -0.163 4.364 4.527 0.000 0.000 0.298 56 F C 2.337 177.914 175.800 -0.370 0.000 1.105 56 F CA 1.763 59.373 58.000 -0.650 0.000 1.239 56 F CB -0.680 37.734 39.000 -0.977 0.000 0.991 56 F HN 0.153 nan 8.300 nan 0.000 0.474 57 A N -0.405 122.308 122.820 -0.178 0.000 1.917 57 A HA -0.216 4.104 4.320 0.000 0.000 0.219 57 A C 2.335 179.728 177.584 -0.318 0.000 1.182 57 A CA 2.294 54.103 52.037 -0.379 0.000 0.633 57 A CB -1.305 17.253 19.000 -0.736 0.000 0.819 57 A HN 0.481 nan 8.150 nan 0.000 0.448 58 S N -0.734 114.900 115.700 -0.109 0.000 2.355 58 S HA -0.098 4.372 4.470 0.000 0.000 0.222 58 S C 1.897 176.521 174.600 0.039 0.000 1.031 58 S CA 1.263 59.537 58.200 0.125 0.000 0.993 58 S CB -0.467 62.951 63.200 0.363 0.000 0.859 58 S HN 0.330 nan 8.310 nan 0.000 0.453 59 V N 1.963 121.762 119.914 -0.191 0.000 2.343 59 V HA -0.135 3.985 4.120 0.000 0.000 0.247 59 V C 2.262 178.178 176.094 -0.297 0.000 1.051 59 V CA 1.568 63.654 62.300 -0.356 0.000 1.036 59 V CB -0.570 30.892 31.823 -0.601 0.000 0.654 59 V HN 0.360 nan 8.190 nan 0.000 0.451 60 L N 0.377 121.301 121.223 -0.498 0.000 2.027 60 L HA -0.155 4.186 4.340 0.000 0.000 0.206 60 L C 2.432 179.179 176.870 -0.205 0.000 1.074 60 L CA 2.400 56.979 54.840 -0.436 0.000 0.745 60 L CB -0.865 40.793 42.059 -0.668 0.000 0.898 60 L HN 0.476 nan 8.230 nan 0.000 0.433 61 E N -0.547 119.565 120.200 -0.147 0.000 2.097 61 E HA -0.337 4.013 4.350 0.000 0.000 0.196 61 E C 2.158 178.755 176.600 -0.003 0.000 1.000 61 E CA 1.553 57.920 56.400 -0.056 0.000 0.804 61 E CB -0.057 29.680 29.700 0.063 0.000 0.740 61 E HN 0.357 nan 8.360 nan 0.000 0.454 62 K N 1.259 121.702 120.400 0.072 0.000 2.057 62 K HA -0.081 4.239 4.320 0.000 0.000 0.206 62 K C 0.587 177.243 176.600 0.093 0.000 1.050 62 K CA 1.066 57.426 56.287 0.121 0.000 0.935 62 K CB -0.038 32.625 32.500 0.272 0.000 0.715 62 K HN -0.058 nan 8.250 nan 0.000 0.439 66 D N 0.562 120.967 120.400 0.008 0.000 2.104 66 D HA -0.155 4.485 4.640 0.000 0.000 0.194 66 D C 2.022 178.272 176.300 -0.085 0.000 0.994 66 D CA 2.123 56.130 54.000 0.012 0.000 0.830 66 D CB -0.088 40.755 40.800 0.072 0.000 0.959 66 D HN 0.367 nan 8.370 nan 0.000 0.452 67 L N 0.711 121.802 121.223 -0.220 0.000 2.056 67 L HA -0.020 4.320 4.340 0.000 0.000 0.207 67 L C 2.079 178.774 176.870 -0.291 0.000 1.078 67 L CA 1.894 56.360 54.840 -0.623 0.000 0.749 67 L CB -0.803 40.925 42.059 -0.552 0.000 0.901 67 L HN -0.017 nan 8.230 nan 0.000 0.433 68 A N -0.196 122.566 122.820 -0.096 0.000 1.940 68 A HA -0.193 4.127 4.320 0.000 0.000 0.219 68 A C 2.298 179.855 177.584 -0.044 0.000 1.176 68 A CA 2.275 54.291 52.037 -0.034 0.000 0.631 68 A CB -0.898 18.119 19.000 0.027 0.000 0.814 68 A HN 0.548 nan 8.150 nan 0.000 0.446 69 I N -1.202 119.344 120.570 -0.040 0.000 2.406 69 I HA -0.138 4.032 4.170 0.000 0.000 0.249 69 I C 2.772 178.880 176.117 -0.016 0.000 1.122 69 I CA 1.348 62.636 61.300 -0.021 0.000 1.431 69 I CB -0.095 37.901 38.000 -0.008 0.000 1.087 69 I HN 0.414 nan 8.210 nan 0.000 0.424 70 S N 0.103 115.781 115.700 -0.038 0.000 2.414 70 S HA 0.007 4.477 4.470 0.000 0.000 0.227 70 S C 0.944 175.543 174.600 -0.002 0.000 1.022 70 S CA 0.665 58.866 58.200 0.002 0.000 0.958 70 S CB 0.151 63.388 63.200 0.061 0.000 0.797 70 S HN 0.140 nan 8.310 nan 0.000 0.493 71 V N 4.194 124.076 119.914 -0.053 0.000 2.383 71 V HA 0.414 4.534 4.120 0.000 0.000 0.261 71 V C -2.542 173.622 176.094 0.117 0.000 0.987 71 V CA -1.708 60.616 62.300 0.039 0.000 0.853 71 V CB 0.921 32.728 31.823 -0.027 0.000 1.095 71 V HN 0.332 nan 8.190 nan 0.000 0.461 72 P HA 0.202 nan 4.420 nan 0.000 0.275 72 P C -0.039 177.229 177.300 -0.052 0.000 1.228 72 P CA 0.014 63.121 63.100 0.012 0.000 0.786 72 P CB 1.706 33.391 31.700 -0.024 0.000 0.927 73 V N 3.136 122.913 119.914 -0.228 0.000 2.485 73 V HA -0.007 4.113 4.120 0.000 0.000 0.287 73 V C 0.711 176.496 176.094 -0.515 0.000 1.022 73 V CA 0.896 62.780 62.300 -0.693 0.000 1.067 73 V CB -0.320 31.153 31.823 -0.582 0.000 0.967 73 V HN 0.583 nan 8.190 nan 0.000 0.479 74 D N 7.710 127.761 120.400 -0.581 0.000 2.446 74 D HA 0.347 4.987 4.640 0.000 0.000 0.251 74 D C -1.349 174.821 176.300 -0.217 0.000 1.137 74 D CA -2.066 51.781 54.000 -0.254 0.000 0.890 74 D CB 2.199 42.955 40.800 -0.073 0.000 1.071 74 D HN 0.238 nan 8.370 nan 0.000 0.528 75 P HA -0.043 nan 4.420 nan 0.000 0.226 75 P C 0.335 177.604 177.300 -0.053 0.000 1.153 75 P CA 0.581 63.604 63.100 -0.127 0.000 0.777 75 P CB 0.631 32.261 31.700 -0.117 0.000 0.794 76 D N -0.299 120.077 120.400 -0.040 0.000 2.349 76 D HA -0.024 4.616 4.640 0.000 0.000 0.224 76 D C 0.178 176.488 176.300 0.016 0.000 1.029 76 D CA 0.872 54.866 54.000 -0.010 0.000 0.879 76 D CB 0.099 40.892 40.800 -0.012 0.000 0.906 76 D HN 0.213 nan 8.370 nan 0.000 0.528 77 D N 0.418 120.838 120.400 0.034 0.000 3.285 77 D HA 0.031 4.671 4.640 0.000 0.000 0.273 77 D C 1.312 177.699 176.300 0.144 0.000 1.295 77 D CA -0.314 53.731 54.000 0.075 0.000 0.762 77 D CB -0.079 40.766 40.800 0.074 0.000 1.379 77 D HN -0.268 nan 8.370 nan 0.000 0.612 78 I N 0.740 121.396 120.570 0.143 0.000 2.151 78 I HA -0.221 3.949 4.170 0.000 0.000 0.243 78 I C 1.918 178.206 176.117 0.284 0.000 1.080 78 I CA 1.432 62.888 61.300 0.260 0.000 1.339 78 I CB -0.506 37.608 38.000 0.190 0.000 1.039 78 I HN 0.428 nan 8.210 nan 0.000 0.409 79 E N 0.236 120.532 120.200 0.160 0.000 2.077 79 E HA -0.152 4.198 4.350 0.000 0.000 0.193 79 E C 2.289 178.945 176.600 0.093 0.000 0.989 79 E CA 1.176 57.639 56.400 0.105 0.000 0.800 79 E CB -0.378 29.364 29.700 0.069 0.000 0.746 79 E HN 0.580 nan 8.360 nan 0.000 0.452 80 G N 0.608 109.477 108.800 0.115 0.000 2.408 80 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 80 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 80 G C 1.203 176.184 174.900 0.134 0.000 1.150 80 G CA 0.524 45.684 45.100 0.099 0.000 0.776 80 G HN 0.343 nan 8.290 nan 0.000 0.542 81 W N 1.412 122.717 121.300 0.008 0.000 2.358 81 W HA 0.000 4.660 4.660 0.000 0.000 0.303 81 W C 2.198 178.722 176.519 0.008 0.000 1.208 81 W CA 1.152 58.500 57.345 0.004 0.000 1.274 81 W CB -0.318 29.145 29.460 0.003 0.000 1.138 81 W HN 0.161 nan 8.180 nan 0.000 0.515 82 I N 0.632 121.068 120.570 -0.223 0.000 2.226 82 I HA -0.315 3.855 4.170 0.000 0.000 0.245 82 I C 2.186 178.145 176.117 -0.263 0.000 1.100 82 I CA 1.852 62.897 61.300 -0.425 0.000 1.374 82 I CB -0.710 37.179 38.000 -0.185 0.000 1.057 82 I HN -0.072 nan 8.210 nan 0.000 0.413 83 D N 0.795 121.124 120.400 -0.118 0.000 2.104 83 D HA -0.165 4.475 4.640 0.000 0.000 0.194 83 D C 2.354 178.605 176.300 -0.081 0.000 0.994 83 D CA 1.321 55.278 54.000 -0.072 0.000 0.830 83 D CB -0.149 40.639 40.800 -0.021 0.000 0.959 83 D HN 0.281 nan 8.370 nan 0.000 0.452 84 R N -0.158 120.294 120.500 -0.079 0.000 2.092 84 R HA -0.079 4.261 4.340 0.000 0.000 0.231 84 R C 2.278 178.512 176.300 -0.110 0.000 1.119 84 R CA 0.398 56.469 56.100 -0.047 0.000 0.970 84 R CB -0.311 29.996 30.300 0.012 0.000 0.864 84 R HN 0.120 nan 8.270 nan 0.000 0.440 85 L N 0.627 121.679 121.223 -0.284 0.000 2.017 85 L HA -0.143 4.197 4.340 0.000 0.000 0.208 85 L C 1.816 178.511 176.870 -0.291 0.000 1.073 85 L CA 1.630 56.238 54.840 -0.387 0.000 0.745 85 L CB -0.412 41.273 42.059 -0.622 0.000 0.894 85 L HN 0.063 nan 8.230 nan 0.000 0.432 86 L N -0.234 120.887 121.223 -0.169 0.000 2.046 86 L HA -0.222 4.118 4.340 0.000 0.000 0.208 86 L C 2.268 179.125 176.870 -0.022 0.000 1.077 86 L CA 1.671 56.486 54.840 -0.043 0.000 0.747 86 L CB -1.264 40.771 42.059 -0.041 0.000 0.896 86 L HN 0.325 nan 8.230 nan 0.000 0.432 87 D N -1.872 118.506 120.400 -0.037 0.000 2.104 87 D HA -0.267 4.373 4.640 0.000 0.000 0.194 87 D C 2.117 178.401 176.300 -0.026 0.000 0.994 87 D CA 1.314 55.299 54.000 -0.026 0.000 0.830 87 D CB -0.309 40.483 40.800 -0.013 0.000 0.959 87 D HN 0.346 nan 8.370 nan 0.000 0.452 88 Y N 0.916 121.146 120.300 -0.118 0.000 2.097 88 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 88 Y C 2.445 178.328 175.900 -0.028 0.000 1.152 88 Y CA 2.008 60.071 58.100 -0.062 0.000 1.136 88 Y CB -0.373 38.020 38.460 -0.111 0.000 0.975 88 Y HN 0.185 nan 8.280 nan 0.000 0.498 89 H N -1.296 117.895 119.070 0.201 0.000 2.387 89 H HA -0.146 4.410 4.556 0.000 0.000 0.299 89 H C 2.273 177.582 175.328 -0.031 0.000 1.099 89 H CA 0.733 56.843 56.048 0.104 0.000 1.315 89 H CB -0.150 29.659 29.762 0.080 0.000 1.380 89 H HN 0.471 nan 8.280 nan 0.000 0.513 90 A N 0.877 123.727 122.820 0.051 0.000 1.933 90 A HA -0.079 4.241 4.320 0.000 0.000 0.218 90 A C 2.443 179.935 177.584 -0.153 0.000 1.175 90 A CA 1.393 53.407 52.037 -0.038 0.000 0.628 90 A CB -0.700 18.275 19.000 -0.042 0.000 0.814 90 A HN 0.471 nan 8.150 nan 0.000 0.444 91 A N -1.812 120.821 122.820 -0.311 0.000 2.072 91 A HA 0.086 4.406 4.320 0.000 0.000 0.216 91 A C 0.810 177.860 177.584 -0.891 0.000 1.156 91 A CA 0.624 52.291 52.037 -0.618 0.000 0.701 91 A CB -0.174 18.333 19.000 -0.820 0.000 0.816 91 A HN 0.556 nan 8.150 nan 0.000 0.458 92 H N -0.918 118.024 119.070 -0.214 0.000 2.488 92 H HA 0.201 4.757 4.556 0.000 0.000 0.237 92 H C -2.367 172.950 175.328 -0.019 0.000 1.395 92 H CA -1.482 54.467 56.048 -0.166 0.000 1.491 92 H CB 0.561 30.108 29.762 -0.359 0.000 1.567 92 H HN 0.301 nan 8.280 nan 0.000 0.508 93 P HA -0.068 nan 4.420 nan 0.000 0.237 93 P C 0.585 177.896 177.300 0.017 0.000 1.178 93 P CA 0.611 63.729 63.100 0.031 0.000 0.766 93 P CB 0.603 32.302 31.700 -0.002 0.000 0.876 94 E N 0.313 120.544 120.200 0.052 0.000 2.106 94 E HA -0.111 4.239 4.350 0.000 0.000 0.192 94 E C 2.185 178.791 176.600 0.009 0.000 0.984 94 E CA 0.553 56.976 56.400 0.040 0.000 0.806 94 E CB -1.189 28.543 29.700 0.053 0.000 0.750 94 E HN 0.209 nan 8.360 nan 0.000 0.458 95 L N 0.466 121.715 121.223 0.044 0.000 1.956 95 L HA -0.237 4.103 4.340 0.000 0.000 0.216 95 L C 2.224 179.015 176.870 -0.131 0.000 1.073 95 L CA 1.539 56.391 54.840 0.020 0.000 0.762 95 L CB -0.272 41.886 42.059 0.166 0.000 0.889 95 L HN 0.207 nan 8.230 nan 0.000 0.433 96 L N -0.605 120.468 121.223 -0.251 0.000 2.079 96 L HA -0.266 4.074 4.340 0.000 0.000 0.210 96 L C 2.781 178.966 176.870 -1.142 0.000 1.081 96 L CA 1.287 55.710 54.840 -0.694 0.000 0.752 96 L CB -0.593 41.051 42.059 -0.692 0.000 0.896 96 L HN 0.342 nan 8.230 nan 0.000 0.433 97 R N 0.874 121.018 120.500 -0.594 0.000 2.081 97 R HA -0.151 4.189 4.340 0.000 0.000 0.235 97 R C 2.111 178.371 176.300 -0.067 0.000 1.131 97 R CA 1.666 57.553 56.100 -0.355 0.000 0.960 97 R CB -0.696 29.584 30.300 -0.033 0.000 0.856 97 R HN 0.273 nan 8.270 nan 0.000 0.436 98 L N -0.118 121.138 121.223 0.056 0.000 2.093 98 L HA -0.121 4.219 4.340 0.000 0.000 0.208 98 L C 2.263 179.317 176.870 0.306 0.000 1.085 98 L CA 0.759 55.775 54.840 0.293 0.000 0.755 98 L CB -0.538 41.564 42.059 0.072 0.000 0.904 98 L HN 0.216 nan 8.230 nan 0.000 0.435 99 L N -0.728 120.519 121.223 0.039 0.000 2.042 99 L HA -0.216 4.124 4.340 0.000 0.000 0.210 99 L C 2.330 179.368 176.870 0.280 0.000 1.076 99 L CA 1.824 56.732 54.840 0.114 0.000 0.749 99 L CB -0.457 41.595 42.059 -0.011 0.000 0.893 99 L HN 0.022 nan 8.230 nan 0.000 0.432 100 F N -1.829 118.172 119.950 0.085 0.000 2.146 100 F HA -0.166 4.361 4.527 0.000 0.000 0.298 100 F C 2.223 178.034 175.800 0.018 0.000 1.096 100 F CA 0.662 58.647 58.000 -0.025 0.000 1.275 100 F CB -1.652 37.221 39.000 -0.212 0.000 1.008 100 F HN 0.136 nan 8.300 nan 0.000 0.480 101 W N 0.826 122.285 121.300 0.265 0.000 2.363 101 W HA -0.167 4.493 4.660 0.000 0.000 0.296 101 W C 2.581 179.131 176.519 0.051 0.000 1.212 101 W CA 1.311 58.731 57.345 0.125 0.000 1.260 101 W CB -0.473 29.041 29.460 0.089 0.000 1.131 101 W HN 0.095 nan 8.180 nan 0.000 0.530 102 E N 0.447 120.874 120.200 0.379 0.000 2.051 102 E HA -0.065 4.285 4.350 0.000 0.000 0.192 102 E C 1.779 178.569 176.600 0.318 0.000 0.991 102 E CA 1.018 57.601 56.400 0.305 0.000 0.799 102 E CB -0.576 29.380 29.700 0.426 0.000 0.748 102 E HN 0.085 nan 8.360 nan 0.000 0.449 106 Y N 0.759 121.064 120.300 0.009 0.000 2.497 106 Y HA 0.258 4.808 4.550 0.000 0.000 0.265 106 Y C 1.724 177.645 175.900 0.034 0.000 1.111 106 Y CA 0.913 59.024 58.100 0.018 0.000 1.288 106 Y CB 0.554 39.029 38.460 0.024 0.000 1.082 106 Y HN 0.311 nan 8.280 nan 0.000 0.536 107 G N 1.046 109.946 108.800 0.167 0.000 2.665 107 G HA2 -0.460 3.500 3.960 0.000 0.000 0.326 107 G HA3 -0.460 3.500 3.960 0.000 0.000 0.326 107 G C 1.180 176.154 174.900 0.124 0.000 1.231 107 G CA 1.585 46.755 45.100 0.117 0.000 0.992 107 G HN 0.431 nan 8.290 nan 0.000 0.549 108 T N -0.726 113.884 114.554 0.094 0.000 3.105 108 T HA 0.695 5.045 4.350 0.000 0.000 0.253 108 T C 0.920 175.671 174.700 0.085 0.000 1.047 108 T CA 1.262 63.408 62.100 0.077 0.000 0.944 108 T CB 0.284 69.180 68.868 0.046 0.000 1.016 108 T HN 1.793 nan 8.240 nan 0.000 0.544 109 A N 1.333 124.226 122.820 0.121 0.000 2.332 109 A HA 0.444 4.764 4.320 0.000 0.000 0.258 109 A C 0.432 178.088 177.584 0.120 0.000 1.087 109 A CA -0.654 51.459 52.037 0.127 0.000 0.802 109 A CB 0.206 19.305 19.000 0.164 0.000 1.042 109 A HN 0.545 nan 8.150 nan 0.000 0.489 110 E N 0.565 120.819 120.200 0.090 0.000 2.442 110 E HA 0.159 4.509 4.350 0.000 0.000 0.262 110 E C -0.852 175.750 176.600 0.002 0.000 1.004 110 E CA 0.084 56.515 56.400 0.053 0.000 0.928 110 E CB 0.237 29.969 29.700 0.053 0.000 0.937 110 E HN 0.499 nan 8.360 nan 0.000 0.446 111 L N 5.370 126.552 121.223 -0.068 0.000 2.379 111 L HA 0.210 4.550 4.340 0.000 0.000 0.269 111 L C -1.591 175.204 176.870 -0.125 0.000 1.084 111 L CA -1.909 52.786 54.840 -0.241 0.000 0.802 111 L CB 0.831 42.777 42.059 -0.189 0.000 1.175 111 L HN 0.521 nan 8.230 nan 0.000 0.448 112 P HA -0.177 nan 4.420 nan 0.000 0.215 112 P C 0.325 177.749 177.300 0.206 0.000 1.157 112 P CA 1.506 64.607 63.100 0.001 0.000 0.874 112 P CB 0.126 31.771 31.700 -0.091 0.000 0.790 113 H N -1.639 117.411 119.070 -0.034 0.000 2.539 113 H HA 0.156 4.712 4.556 0.000 0.000 0.293 113 H C 1.339 176.661 175.328 -0.010 0.000 1.156 113 H CA -0.466 55.575 56.048 -0.011 0.000 1.012 113 H CB -0.476 29.279 29.762 -0.011 0.000 1.600 113 H HN 0.114 nan 8.280 nan 0.000 0.538 114 E N 1.829 122.090 120.200 0.102 0.000 2.068 114 E HA -0.254 4.096 4.350 0.000 0.000 0.207 114 E C 2.197 178.844 176.600 0.079 0.000 1.032 114 E CA 1.943 58.386 56.400 0.072 0.000 0.839 114 E CB 0.003 29.735 29.700 0.054 0.000 0.758 114 E HN 0.449 nan 8.360 nan 0.000 0.457 115 A N 0.510 123.367 122.820 0.062 0.000 1.892 115 A HA -0.287 4.033 4.320 0.000 0.000 0.218 115 A C 2.085 179.701 177.584 0.052 0.000 1.188 115 A CA 2.110 54.176 52.037 0.049 0.000 0.631 115 A CB -0.800 18.216 19.000 0.026 0.000 0.822 115 A HN 0.476 nan 8.150 nan 0.000 0.447 116 E N -1.185 119.041 120.200 0.044 0.000 2.153 116 E HA -0.204 4.146 4.350 0.000 0.000 0.194 116 E C 2.249 178.885 176.600 0.060 0.000 0.988 116 E CA 1.161 57.584 56.400 0.039 0.000 0.811 116 E CB -0.127 29.584 29.700 0.019 0.000 0.746 116 E HN 0.463 nan 8.360 nan 0.000 0.466 117 R N 1.101 121.644 120.500 0.072 0.000 2.075 117 R HA -0.095 4.245 4.340 0.000 0.000 0.232 117 R C 2.227 178.630 176.300 0.172 0.000 1.126 117 R CA 1.310 57.450 56.100 0.067 0.000 0.963 117 R CB -0.143 30.217 30.300 0.100 0.000 0.858 117 R HN 0.090 nan 8.270 nan 0.000 0.435 118 Q N 0.403 120.308 119.800 0.174 0.000 2.061 118 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 118 Q C 1.836 177.934 176.000 0.164 0.000 0.984 118 Q CA 1.442 57.361 55.803 0.194 0.000 0.846 118 Q CB -0.228 28.582 28.738 0.120 0.000 0.902 118 Q HN 0.406 nan 8.270 nan 0.000 0.421 119 E N 0.075 120.339 120.200 0.107 0.000 2.077 119 E HA -0.195 4.155 4.350 0.000 0.000 0.193 119 E C 1.938 178.574 176.600 0.061 0.000 0.989 119 E CA 1.122 57.564 56.400 0.071 0.000 0.800 119 E CB -0.170 29.559 29.700 0.047 0.000 0.746 119 E HN 0.464 nan 8.360 nan 0.000 0.452 120 H N -0.612 118.423 119.070 -0.058 0.000 2.289 120 H HA -0.209 4.347 4.556 0.000 0.000 0.294 120 H C 1.784 177.022 175.328 -0.151 0.000 1.095 120 H CA 2.451 58.404 56.048 -0.158 0.000 1.256 120 H CB -0.366 29.215 29.762 -0.303 0.000 1.359 120 H HN 0.156 nan 8.280 nan 0.000 0.487 121 Y N -0.131 120.211 120.300 0.069 0.000 2.263 121 Y HA 0.039 4.590 4.550 0.000 0.000 0.292 121 Y C 2.810 178.695 175.900 -0.026 0.000 1.130 121 Y CA 0.901 59.006 58.100 0.008 0.000 1.179 121 Y CB -0.857 37.671 38.460 0.114 0.000 0.998 121 Y HN 0.431 nan 8.280 nan 0.000 0.532 122 A N 0.293 123.199 122.820 0.143 0.000 1.978 122 A HA -0.222 4.098 4.320 0.000 0.000 0.220 122 A C 2.304 179.897 177.584 0.015 0.000 1.170 122 A CA 1.731 53.811 52.037 0.071 0.000 0.636 122 A CB -0.500 18.534 19.000 0.056 0.000 0.810 122 A HN 0.409 nan 8.150 nan 0.000 0.448 123 R N -0.436 120.048 120.500 -0.027 0.000 2.062 123 R HA -0.056 4.284 4.340 0.000 0.000 0.229 123 R C 2.203 178.453 176.300 -0.082 0.000 1.128 123 R CA 1.522 57.584 56.100 -0.063 0.000 0.960 123 R CB -0.252 29.994 30.300 -0.091 0.000 0.855 123 R HN 0.507 nan 8.270 nan 0.000 0.432 124 K N 0.249 120.585 120.400 -0.106 0.000 2.057 124 K HA -0.091 4.229 4.320 0.000 0.000 0.207 124 K C 2.083 178.649 176.600 -0.057 0.000 1.049 124 K CA 1.327 57.556 56.287 -0.097 0.000 0.931 124 K CB -0.171 32.288 32.500 -0.069 0.000 0.714 124 K HN -0.020 nan 8.250 nan 0.000 0.440 125 V N 1.658 121.572 119.914 0.000 0.000 2.332 125 V HA -0.292 3.828 4.120 0.000 0.000 0.248 125 V C 2.407 178.483 176.094 -0.030 0.000 1.055 125 V CA 2.091 64.391 62.300 0.000 0.000 1.038 125 V CB -0.781 31.059 31.823 0.029 0.000 0.651 125 V HN 0.383 nan 8.190 nan 0.000 0.450 126 A N -0.022 122.780 122.820 -0.031 0.000 1.940 126 A HA -0.183 4.137 4.320 0.000 0.000 0.219 126 A C 2.419 179.969 177.584 -0.058 0.000 1.176 126 A CA 2.259 54.274 52.037 -0.037 0.000 0.631 126 A CB -0.777 18.204 19.000 -0.033 0.000 0.814 126 A HN 0.608 nan 8.150 nan 0.000 0.446 127 A N -0.768 122.002 122.820 -0.083 0.000 1.933 127 A HA 0.036 4.356 4.320 0.000 0.000 0.218 127 A C 2.225 179.735 177.584 -0.123 0.000 1.175 127 A CA 1.753 53.723 52.037 -0.112 0.000 0.628 127 A CB -0.760 18.145 19.000 -0.158 0.000 0.814 127 A HN 0.381 nan 8.150 nan 0.000 0.444 128 V N -0.303 119.538 119.914 -0.121 0.000 2.323 128 V HA -0.203 3.917 4.120 0.000 0.000 0.244 128 V C 2.602 178.655 176.094 -0.068 0.000 1.041 128 V CA 2.154 64.388 62.300 -0.111 0.000 1.025 128 V CB -0.762 31.006 31.823 -0.092 0.000 0.656 128 V HN 0.655 nan 8.190 nan 0.000 0.451 129 R N 0.443 120.912 120.500 -0.051 0.000 2.083 129 R HA -0.254 4.086 4.340 0.000 0.000 0.237 129 R C 2.156 178.435 176.300 -0.036 0.000 1.137 129 R CA 2.361 58.440 56.100 -0.035 0.000 0.951 129 R CB -0.565 29.719 30.300 -0.026 0.000 0.851 129 R HN 0.641 nan 8.270 nan 0.000 0.434 130 D N -1.060 119.315 120.400 -0.042 0.000 2.158 130 D HA -0.134 4.506 4.640 0.000 0.000 0.197 130 D C 1.733 178.010 176.300 -0.039 0.000 0.995 130 D CA 1.776 55.753 54.000 -0.039 0.000 0.846 130 D CB -0.417 40.357 40.800 -0.044 0.000 0.941 130 D HN 0.414 nan 8.370 nan 0.000 0.456 131 G N -0.808 107.962 108.800 -0.050 0.000 2.422 131 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 131 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 131 G C 1.585 176.466 174.900 -0.032 0.000 1.140 131 G CA 0.592 45.665 45.100 -0.045 0.000 0.775 131 G HN 0.351 nan 8.290 nan 0.000 0.545 132 Q N 0.159 119.941 119.800 -0.030 0.000 2.049 132 Q HA -0.049 4.291 4.340 0.000 0.000 0.198 132 Q C 2.472 178.462 176.000 -0.016 0.000 0.971 132 Q CA 1.252 57.043 55.803 -0.020 0.000 0.833 132 Q CB -0.133 28.594 28.738 -0.018 0.000 0.896 132 Q HN 0.603 nan 8.270 nan 0.000 0.434 133 E N 0.823 121.012 120.200 -0.018 0.000 2.160 133 E HA -0.183 4.167 4.350 0.000 0.000 0.195 133 E C 1.668 178.260 176.600 -0.013 0.000 0.991 133 E CA 0.822 57.213 56.400 -0.015 0.000 0.810 133 E CB -0.113 29.578 29.700 -0.016 0.000 0.742 133 E HN 0.206 nan 8.360 nan 0.000 0.466 134 R N -0.253 120.237 120.500 -0.016 0.000 2.310 134 R HA 0.088 4.428 4.340 0.000 0.000 0.202 134 R C 1.030 177.324 176.300 -0.011 0.000 0.933 134 R CA 0.437 56.529 56.100 -0.014 0.000 1.054 134 R CB 0.379 30.669 30.300 -0.016 0.000 0.985 134 R HN 0.252 nan 8.270 nan 0.000 0.489 135 G N 1.027 109.821 108.800 -0.011 0.000 2.179 135 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 135 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 135 G C 0.796 175.693 174.900 -0.006 0.000 1.010 135 G CA 0.563 45.658 45.100 -0.007 0.000 0.736 135 G HN 0.337 nan 8.290 nan 0.000 0.513 136 V N -1.760 118.148 119.914 -0.010 0.000 3.235 136 V HA 0.564 4.684 4.120 0.000 0.000 0.259 136 V C 1.184 177.275 176.094 -0.005 0.000 1.133 136 V CA 1.350 63.645 62.300 -0.007 0.000 1.128 136 V CB -0.404 31.412 31.823 -0.012 0.000 0.757 136 V HN 1.129 nan 8.190 nan 0.000 0.469 137 I N -2.752 117.812 120.570 -0.009 0.000 2.686 137 I HA 0.610 4.780 4.170 0.000 0.000 0.295 137 I C 0.007 176.123 176.117 -0.003 0.000 1.114 137 I CA -0.594 60.703 61.300 -0.005 0.000 1.038 137 I CB 1.852 39.844 38.000 -0.013 0.000 1.238 137 I HN -0.072 nan 8.210 nan 0.000 0.420 138 T N 2.045 116.601 114.554 0.004 0.000 2.906 138 T HA -0.045 4.305 4.350 0.000 0.000 0.329 138 T C 0.537 175.238 174.700 0.001 0.000 1.091 138 T CA 1.052 63.155 62.100 0.004 0.000 1.127 138 T CB 0.159 69.033 68.868 0.009 0.000 1.035 138 T HN 0.993 nan 8.240 nan 0.000 0.547 139 D N 1.580 121.981 120.400 0.000 0.000 2.563 139 D HA 0.228 4.868 4.640 0.000 0.000 0.237 139 D C 1.408 177.708 176.300 0.000 0.000 1.282 139 D CA 0.130 54.129 54.000 -0.001 0.000 0.816 139 D CB -0.289 40.508 40.800 -0.004 0.000 1.066 139 D HN 0.511 nan 8.370 nan 0.000 0.501 140 A N 0.591 123.413 122.820 0.003 0.000 2.015 140 A HA 0.151 4.471 4.320 0.000 0.000 0.219 140 A C 1.171 178.758 177.584 0.004 0.000 1.163 140 A CA 0.507 52.546 52.037 0.003 0.000 0.646 140 A CB -0.136 18.867 19.000 0.005 0.000 0.806 140 A HN 0.351 nan 8.150 nan 0.000 0.448 141 I N 0.995 121.569 120.570 0.007 0.000 2.474 141 I HA 0.289 4.459 4.170 0.000 0.000 0.294 141 I C -2.410 173.711 176.117 0.007 0.000 1.005 141 I CA -2.687 58.619 61.300 0.010 0.000 1.113 141 I CB 2.212 40.224 38.000 0.020 0.000 1.289 141 I HN -0.000 nan 8.210 nan 0.000 0.436 142 P HA 0.014 nan 4.420 nan 0.000 0.269 142 P C 0.438 177.741 177.300 0.005 0.000 1.209 142 P CA -0.021 63.078 63.100 -0.001 0.000 0.776 142 P CB 0.993 32.687 31.700 -0.009 0.000 0.876 143 A N 6.292 129.112 122.820 -0.001 0.000 1.896 143 A HA -0.179 4.141 4.320 0.000 0.000 0.220 143 A C -0.237 177.356 177.584 0.015 0.000 1.206 143 A CA 2.240 54.277 52.037 -0.001 0.000 0.647 143 A CB -2.550 16.443 19.000 -0.011 0.000 0.828 143 A HN 0.524 nan 8.150 nan 0.000 0.455 144 P HA -0.159 nan 4.420 nan 0.000 0.215 144 P C 0.292 177.623 177.300 0.053 0.000 1.157 144 P CA 1.724 64.837 63.100 0.021 0.000 0.868 144 P CB -0.299 31.391 31.700 -0.016 0.000 0.788 145 D N -0.127 120.290 120.400 0.028 0.000 2.123 145 D HA -0.141 4.499 4.640 0.000 0.000 0.196 145 D C 2.028 178.411 176.300 0.139 0.000 0.992 145 D CA 0.685 54.722 54.000 0.061 0.000 0.833 145 D CB -1.130 39.681 40.800 0.018 0.000 0.954 145 D HN 0.062 nan 8.370 nan 0.000 0.455 146 L N 0.455 121.733 121.223 0.091 0.000 2.017 146 L HA -0.090 4.250 4.340 0.000 0.000 0.208 146 L C 2.030 178.975 176.870 0.126 0.000 1.073 146 L CA 1.370 56.264 54.840 0.090 0.000 0.745 146 L CB -0.848 41.239 42.059 0.047 0.000 0.894 146 L HN 0.081 nan 8.230 nan 0.000 0.432 147 L N -1.189 120.107 121.223 0.122 0.000 2.017 147 L HA -0.212 4.128 4.340 0.000 0.000 0.208 147 L C 2.370 179.385 176.870 0.242 0.000 1.073 147 L CA 1.967 56.899 54.840 0.154 0.000 0.745 147 L CB -0.987 41.145 42.059 0.120 0.000 0.894 147 L HN 0.340 nan 8.230 nan 0.000 0.432 148 F N -0.241 119.758 119.950 0.081 0.000 2.095 148 F HA -0.268 4.259 4.527 0.000 0.000 0.298 148 F C 2.076 177.928 175.800 0.087 0.000 1.104 148 F CA 2.057 60.102 58.000 0.075 0.000 1.232 148 F CB -0.194 38.816 39.000 0.017 0.000 0.987 148 F HN 0.061 nan 8.300 nan 0.000 0.475 149 L N -0.664 120.673 121.223 0.190 0.000 2.141 149 L HA -0.217 4.123 4.340 0.000 0.000 0.209 149 L C 2.282 179.171 176.870 0.032 0.000 1.094 149 L CA 0.418 55.299 54.840 0.067 0.000 0.763 149 L CB -0.658 41.475 42.059 0.122 0.000 0.908 149 L HN 0.223 nan 8.230 nan 0.000 0.437 150 L N -0.823 120.470 121.223 0.118 0.000 2.056 150 L HA -0.132 4.208 4.340 0.000 0.000 0.207 150 L C 2.428 179.370 176.870 0.120 0.000 1.078 150 L CA 1.375 56.318 54.840 0.173 0.000 0.749 150 L CB -0.735 41.541 42.059 0.363 0.000 0.901 150 L HN -0.036 nan 8.230 nan 0.000 0.433 151 V N -0.360 119.631 119.914 0.128 0.000 2.407 151 V HA -0.152 3.968 4.120 0.000 0.000 0.248 151 V C 1.762 177.835 176.094 -0.034 0.000 1.055 151 V CA 0.829 63.173 62.300 0.073 0.000 1.049 151 V CB -1.066 30.822 31.823 0.108 0.000 0.662 151 V HN 0.423 nan 8.190 nan 0.000 0.455 155 N N -0.981 117.774 118.700 0.091 0.000 2.322 155 N HA 0.029 4.769 4.740 0.000 0.000 0.181 155 N C 1.447 177.039 175.510 0.136 0.000 1.088 155 N CA 0.123 53.221 53.050 0.080 0.000 0.885 155 N CB 0.040 38.561 38.487 0.057 0.000 1.013 155 N HN 0.666 nan 8.380 nan 0.000 0.472 156 W N 2.727 124.003 121.300 -0.039 0.000 2.304 156 W HA -0.300 4.359 4.660 -0.000 0.000 0.315 156 W C 2.061 178.553 176.519 -0.045 0.000 1.233 156 W CA 1.796 59.106 57.345 -0.059 0.000 1.261 156 W CB -0.080 29.343 29.460 -0.061 0.000 1.150 156 W HN 0.079 nan 8.180 nan 0.000 0.494 157 A N 0.157 122.943 122.820 -0.056 0.000 1.986 157 A HA -0.217 4.103 4.320 0.000 0.000 0.220 157 A C 1.942 179.409 177.584 -0.194 0.000 1.171 157 A CA 2.299 54.236 52.037 -0.166 0.000 0.640 157 A CB -1.096 17.881 19.000 -0.039 0.000 0.811 157 A HN 0.207 nan 8.150 nan 0.000 0.451 158 V N -0.600 119.250 119.914 -0.108 0.000 2.515 158 V HA -0.188 3.932 4.120 0.000 0.000 0.250 158 V C 2.475 178.519 176.094 -0.083 0.000 1.058 158 V CA 1.782 64.054 62.300 -0.047 0.000 1.064 158 V CB -0.650 31.195 31.823 0.036 0.000 0.675 158 V HN 0.388 nan 8.190 nan 0.000 0.461 159 V N 0.490 120.240 119.914 -0.272 0.000 2.379 159 V HA -0.055 4.065 4.120 0.000 0.000 0.245 159 V C 1.202 176.955 176.094 -0.569 0.000 1.044 159 V CA 1.611 63.593 62.300 -0.530 0.000 1.036 159 V CB -0.014 31.311 31.823 -0.829 0.000 0.664 159 V HN 0.553 nan 8.190 nan 0.000 0.453 160 V N -1.959 117.530 119.914 -0.708 0.000 2.320 160 V HA 0.426 4.546 4.120 0.000 0.000 0.257 160 V C -1.413 174.468 176.094 -0.356 0.000 0.996 160 V CA -1.352 60.614 62.300 -0.556 0.000 0.928 160 V CB 0.614 32.002 31.823 -0.725 0.000 1.169 160 V HN 0.234 nan 8.190 nan 0.000 0.475 161 P HA -0.127 nan 4.420 nan 0.000 0.222 161 P C 0.793 178.023 177.300 -0.116 0.000 1.147 161 P CA 1.069 64.078 63.100 -0.151 0.000 0.790 161 P CB 0.366 32.001 31.700 -0.109 0.000 0.780 165 R N 1.518 121.997 120.500 -0.034 0.000 2.096 165 R HA -0.029 4.311 4.340 0.000 0.000 0.240 165 R C 2.028 178.319 176.300 -0.015 0.000 1.139 165 R CA 2.224 58.309 56.100 -0.025 0.000 0.952 165 R CB -0.283 29.998 30.300 -0.030 0.000 0.854 165 R HN 0.385 nan 8.270 nan 0.000 0.436 166 I N 0.439 121.001 120.570 -0.015 0.000 2.439 166 I HA -0.225 3.945 4.170 0.000 0.000 0.251 166 I C 2.110 178.228 176.117 0.002 0.000 1.139 166 I CA 0.761 62.057 61.300 -0.007 0.000 1.438 166 I CB -0.057 37.939 38.000 -0.007 0.000 1.085 166 I HN 0.271 nan 8.210 nan 0.000 0.427 167 L N -0.442 120.786 121.223 0.008 0.000 2.127 167 L HA -0.038 4.302 4.340 0.000 0.000 0.203 167 L C 2.088 178.966 176.870 0.014 0.000 1.080 167 L CA 0.825 55.675 54.840 0.017 0.000 0.768 167 L CB 0.116 42.194 42.059 0.032 0.000 0.924 167 L HN 0.081 nan 8.230 nan 0.000 0.444 168 V N -0.454 119.466 119.914 0.011 0.000 3.528 168 V HA 0.384 4.504 4.120 0.000 0.000 0.294 168 V C 0.509 176.605 176.094 0.003 0.000 1.404 168 V CA 0.431 62.736 62.300 0.009 0.000 1.065 168 V CB -0.151 31.679 31.823 0.012 0.000 0.904 168 V HN 0.548 nan 8.190 nan 0.000 0.435 169 G N -0.106 108.693 108.800 -0.001 0.000 2.757 169 G HA2 0.052 4.012 3.960 0.000 0.000 0.686 169 G HA3 0.052 4.012 3.960 0.000 0.000 0.686 169 G C 0.302 175.198 174.900 -0.007 0.000 1.452 169 G CA -0.343 44.755 45.100 -0.004 0.000 0.922 169 G HN 1.087 nan 8.290 nan 0.000 0.588 170 G N -0.359 108.435 108.800 -0.009 0.000 2.516 170 G HA2 0.869 4.829 3.960 0.000 0.000 0.276 170 G HA3 0.869 4.829 3.960 0.000 0.000 0.276 170 G C 1.158 176.052 174.900 -0.010 0.000 1.390 170 G CA 1.053 46.146 45.100 -0.012 0.000 1.050 170 G HN 2.747 nan 8.290 nan 0.000 0.519 171 G N -1.597 107.196 108.800 -0.011 0.000 2.755 171 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 171 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 171 G C 0.405 175.300 174.900 -0.009 0.000 1.427 171 G CA 0.279 45.373 45.100 -0.009 0.000 0.873 171 G HN 0.548 nan 8.290 nan 0.000 0.580 172 D N 0.566 120.961 120.400 -0.009 0.000 2.182 172 D HA -0.130 4.510 4.640 0.000 0.000 0.201 172 D C 2.708 179.004 176.300 -0.006 0.000 0.986 172 D CA 1.833 55.828 54.000 -0.008 0.000 0.847 172 D CB -0.286 40.509 40.800 -0.009 0.000 0.942 172 D HN 0.903 nan 8.370 nan 0.000 0.467 173 A N 0.968 123.785 122.820 -0.004 0.000 2.024 173 A HA -0.070 4.250 4.320 0.000 0.000 0.220 173 A C 2.336 179.920 177.584 -0.001 0.000 1.164 173 A CA 2.047 54.082 52.037 -0.002 0.000 0.643 173 A CB -0.772 18.227 19.000 -0.002 0.000 0.806 173 A HN 0.332 nan 8.150 nan 0.000 0.451 174 G N -1.602 107.197 108.800 -0.002 0.000 2.437 174 G HA2 0.012 3.972 3.960 0.000 0.000 0.212 174 G HA3 0.012 3.972 3.960 0.000 0.000 0.212 174 G C 1.550 176.451 174.900 0.000 0.000 1.174 174 G CA 1.307 46.406 45.100 -0.000 0.000 0.811 174 G HN 0.397 nan 8.290 nan 0.000 0.537 175 T N 1.480 116.033 114.554 -0.003 0.000 2.622 175 T HA -0.128 4.222 4.350 0.000 0.000 0.266 175 T C 1.964 176.663 174.700 -0.001 0.000 1.047 175 T CA 1.843 63.941 62.100 -0.003 0.000 1.159 175 T CB -0.433 68.430 68.868 -0.008 0.000 0.863 175 T HN 0.244 nan 8.240 nan 0.000 0.422 176 D N 0.633 121.031 120.400 -0.002 0.000 2.123 176 D HA -0.014 4.626 4.640 0.000 0.000 0.196 176 D C 2.313 178.614 176.300 0.002 0.000 0.992 176 D CA 1.228 55.227 54.000 -0.002 0.000 0.833 176 D CB -0.593 40.206 40.800 -0.002 0.000 0.954 176 D HN 0.440 nan 8.370 nan 0.000 0.455 177 G N 0.448 109.250 108.800 0.003 0.000 2.418 177 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 177 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 177 G C 1.529 176.435 174.900 0.009 0.000 1.158 177 G CA 0.204 45.308 45.100 0.006 0.000 0.771 177 G HN 0.241 nan 8.290 nan 0.000 0.545 178 L N 0.105 121.334 121.223 0.010 0.000 2.017 178 L HA -0.034 4.306 4.340 0.000 0.000 0.208 178 L C 2.978 179.856 176.870 0.013 0.000 1.073 178 L CA 1.685 56.535 54.840 0.016 0.000 0.745 178 L CB -0.324 41.746 42.059 0.019 0.000 0.894 178 L HN 0.279 nan 8.230 nan 0.000 0.432 179 R N 0.051 120.555 120.500 0.007 0.000 2.103 179 R HA -0.290 4.050 4.340 0.000 0.000 0.242 179 R C 1.929 178.231 176.300 0.003 0.000 1.142 179 R CA 2.432 58.532 56.100 0.001 0.000 0.960 179 R CB -0.395 29.902 30.300 -0.005 0.000 0.858 179 R HN 0.461 nan 8.270 nan 0.000 0.439 180 D N -0.465 119.939 120.400 0.006 0.000 2.117 180 D HA -0.095 4.545 4.640 0.000 0.000 0.197 180 D C 1.633 177.941 176.300 0.012 0.000 0.987 180 D CA 1.769 55.774 54.000 0.009 0.000 0.829 180 D CB 0.008 40.813 40.800 0.008 0.000 0.961 180 D HN 0.183 nan 8.370 nan 0.000 0.460 181 S N -0.545 115.163 115.700 0.014 0.000 2.368 181 S HA -0.077 4.393 4.470 0.000 0.000 0.224 181 S C 2.102 176.714 174.600 0.019 0.000 1.029 181 S CA 0.688 58.898 58.200 0.017 0.000 0.988 181 S CB -0.269 62.942 63.200 0.019 0.000 0.838 181 S HN 0.344 nan 8.310 nan 0.000 0.462 182 I N 1.437 122.017 120.570 0.017 0.000 2.208 182 I HA -0.241 3.929 4.170 0.000 0.000 0.245 182 I C 2.423 178.552 176.117 0.019 0.000 1.097 182 I CA 1.293 62.603 61.300 0.016 0.000 1.363 182 I CB -0.257 37.746 38.000 0.005 0.000 1.051 182 I HN 0.216 nan 8.210 nan 0.000 0.413 183 K N 0.753 121.163 120.400 0.017 0.000 2.057 183 K HA -0.153 4.167 4.320 0.000 0.000 0.206 183 K C 2.130 178.751 176.600 0.034 0.000 1.050 183 K CA 1.231 57.535 56.287 0.028 0.000 0.935 183 K CB -0.071 32.442 32.500 0.022 0.000 0.715 183 K HN 0.284 nan 8.250 nan 0.000 0.439 184 K N 0.421 120.836 120.400 0.027 0.000 2.097 184 K HA -0.089 4.231 4.320 0.000 0.000 0.205 184 K C 2.207 178.825 176.600 0.028 0.000 1.050 184 K CA 1.189 57.491 56.287 0.026 0.000 0.938 184 K CB -0.100 32.412 32.500 0.020 0.000 0.718 184 K HN 0.102 nan 8.250 nan 0.000 0.442 185 A N 1.655 124.492 122.820 0.028 0.000 1.898 185 A HA -0.077 4.243 4.320 0.000 0.000 0.216 185 A C 2.403 180.011 177.584 0.040 0.000 1.181 185 A CA 1.699 53.753 52.037 0.028 0.000 0.620 185 A CB -0.640 18.374 19.000 0.023 0.000 0.819 185 A HN 0.313 nan 8.150 nan 0.000 0.442 186 A N -0.272 122.580 122.820 0.053 0.000 1.908 186 A HA -0.175 4.145 4.320 0.000 0.000 0.218 186 A C 2.259 179.887 177.584 0.073 0.000 1.181 186 A CA 1.480 53.565 52.037 0.080 0.000 0.627 186 A CB -0.471 18.595 19.000 0.110 0.000 0.818 186 A HN 0.446 nan 8.150 nan 0.000 0.445 187 R N -0.292 120.244 120.500 0.059 0.000 2.073 187 R HA -0.105 4.235 4.340 0.000 0.000 0.234 187 R C 2.261 178.584 176.300 0.039 0.000 1.134 187 R CA 1.487 57.617 56.100 0.050 0.000 0.952 187 R CB -0.542 29.783 30.300 0.041 0.000 0.850 187 R HN 0.587 nan 8.270 nan 0.000 0.433 188 R N 0.489 121.009 120.500 0.033 0.000 2.120 188 R HA -0.053 4.287 4.340 0.000 0.000 0.234 188 R C 2.351 178.668 176.300 0.027 0.000 1.123 188 R CA 1.103 57.219 56.100 0.026 0.000 0.975 188 R CB -0.496 29.816 30.300 0.021 0.000 0.866 188 R HN 0.303 nan 8.270 nan 0.000 0.446 189 I N 1.093 121.684 120.570 0.035 0.000 2.286 189 I HA -0.169 4.001 4.170 0.000 0.000 0.245 189 I C 2.329 178.468 176.117 0.036 0.000 1.104 189 I CA 1.070 62.392 61.300 0.036 0.000 1.397 189 I CB -0.159 37.869 38.000 0.047 0.000 1.072 189 I HN 0.003 nan 8.210 nan 0.000 0.417 190 V N -2.800 117.139 119.914 0.041 0.000 3.506 190 V HA 0.083 4.203 4.120 0.000 0.000 0.263 190 V C 1.010 177.118 176.094 0.024 0.000 1.203 190 V CA -0.092 62.228 62.300 0.034 0.000 1.133 190 V CB -0.545 31.302 31.823 0.041 0.000 0.802 190 V HN 0.261 nan 8.190 nan 0.000 0.459 191 D N 1.422 121.837 120.400 0.024 0.000 2.406 191 D HA 0.053 4.693 4.640 0.000 0.000 0.234 191 D C 0.606 176.914 176.300 0.013 0.000 1.196 191 D CA 0.720 54.731 54.000 0.019 0.000 0.881 191 D CB 0.568 41.379 40.800 0.019 0.000 1.205 191 D HN 0.508 nan 8.370 nan 0.000 0.453 192 R N 0.000 120.506 120.500 0.010 0.000 2.786 192 R HA 0.000 4.340 4.340 0.000 0.000 0.208 192 R CA 0.000 56.104 56.100 0.007 0.000 0.921 192 R CB 0.000 30.304 30.300 0.007 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535