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 1ira_1_Y DATA FIRST_RESID 1 DATA SEQUENCE DKcKEREEKI ILVSSANEID VRPcPLNPNE HKGTITWYKD DSKTPVSTEQ DATA SEQUENCE ASRIHQHKEK LWFVPAKVED SGHYYcVVRN SSYcLRIKIS AKFVENEPNL DATA SEQUENCE cYNAQAIFKQ KLPVAGDGGL VcPYMEFFKN ENNELPKLQW YKDcKPLLLD DATA SEQUENCE NIHFSGVKDR LIVMNVAEKH RGNYTcHASY TYLGKQYPIT RVIEFITLEE DATA SEQUENCE NKPTRPVIVS PANETMEVDL GSQIQLIcNV TGQLSDIAYW KWNGSVIDED DATA SEQUENCE DPVLGEDYYS VENPANKRRS TLITVLNISE IESRFYKHPF TcFAKNTHGI DATA SEQUENCE DAAYIQLIYP V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.267 176.300 -0.054 0.000 2.045 1 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 1 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 2 K N 1.220 121.586 120.400 -0.056 0.000 3.225 2 K HA 0.341 4.661 4.320 0.000 0.000 0.282 2 K C -1.166 175.390 176.600 -0.074 0.000 1.060 2 K CA -0.045 56.212 56.287 -0.049 0.000 1.186 2 K CB -0.723 31.754 32.500 -0.039 0.000 1.214 2 K HN 0.354 nan 8.250 nan 0.000 0.428 3 c N -0.012 118.537 118.600 -0.085 0.000 2.701 3 c HA 0.309 4.879 4.570 0.000 0.000 0.336 3 c C 1.249 175.286 174.090 -0.088 0.000 1.123 3 c CA -0.998 55.257 56.329 -0.123 0.000 1.326 3 c CB 1.526 43.949 42.510 -0.145 0.000 1.833 3 c HN 0.534 nan 8.230 nan 0.000 0.473 4 K N 1.106 121.454 120.400 -0.087 0.000 2.034 4 K HA -0.119 4.201 4.320 0.000 0.000 0.214 4 K C 0.604 177.187 176.600 -0.027 0.000 1.051 4 K CA 2.528 58.796 56.287 -0.032 0.000 0.931 4 K CB -0.520 31.983 32.500 0.005 0.000 0.715 4 K HN 1.124 nan 8.250 nan 0.000 0.446 5 E N -1.717 118.461 120.200 -0.037 0.000 7.524 5 E HA -0.130 4.220 4.350 0.000 0.000 0.404 5 E C -0.457 176.143 176.600 0.001 0.000 0.526 5 E CA 0.919 57.312 56.400 -0.012 0.000 0.977 5 E CB -0.598 29.095 29.700 -0.011 0.000 0.947 5 E HN 0.686 nan 8.360 nan 0.000 0.263 6 R N 2.832 123.337 120.500 0.007 0.000 2.643 6 R HA 0.453 4.793 4.340 0.000 0.000 0.269 6 R C -1.500 174.797 176.300 -0.005 0.000 1.037 6 R CA -0.611 55.490 56.100 0.003 0.000 0.894 6 R CB 1.581 31.883 30.300 0.003 0.000 1.238 6 R HN 0.536 nan 8.270 nan 0.000 0.459 7 E N 2.289 122.484 120.200 -0.009 0.000 2.187 7 E HA 0.167 4.517 4.350 0.000 0.000 0.268 7 E C -1.061 175.535 176.600 -0.006 0.000 0.896 7 E CA -0.659 55.728 56.400 -0.021 0.000 0.766 7 E CB 1.463 31.148 29.700 -0.025 0.000 1.142 7 E HN 0.358 nan 8.360 nan 0.000 0.408 8 E N 3.267 123.466 120.200 -0.003 0.000 2.259 8 E HA 0.084 4.434 4.350 0.000 0.000 0.281 8 E C 0.165 176.775 176.600 0.016 0.000 1.037 8 E CA 0.027 56.434 56.400 0.012 0.000 0.854 8 E CB 1.413 31.124 29.700 0.019 0.000 1.051 8 E HN 0.514 nan 8.360 nan 0.000 0.409 9 K N 2.195 122.604 120.400 0.015 0.000 2.167 9 K HA 0.082 4.402 4.320 0.000 0.000 0.203 9 K C 0.742 177.348 176.600 0.009 0.000 1.052 9 K CA 0.409 56.704 56.287 0.013 0.000 0.956 9 K CB 0.235 32.742 32.500 0.012 0.000 0.735 9 K HN 0.372 nan 8.250 nan 0.000 0.451 10 I N 2.604 123.181 120.570 0.011 0.000 2.505 10 I HA 0.017 4.187 4.170 0.000 0.000 0.287 10 I C 0.149 176.252 176.117 -0.022 0.000 1.104 10 I CA 0.059 61.361 61.300 0.003 0.000 1.387 10 I CB -0.063 37.953 38.000 0.025 0.000 1.404 10 I HN 0.117 nan 8.210 nan 0.000 0.528 11 I N 7.957 128.498 120.570 -0.049 0.000 2.330 11 I HA 0.218 4.388 4.170 0.000 0.000 0.286 11 I C -0.698 175.335 176.117 -0.140 0.000 1.025 11 I CA -0.864 60.382 61.300 -0.090 0.000 1.197 11 I CB 1.132 39.079 38.000 -0.088 0.000 1.358 11 I HN 0.353 nan 8.210 nan 0.000 0.467 12 L N 9.000 130.115 121.223 -0.180 0.000 2.313 12 L HA 0.348 4.688 4.340 0.000 0.000 0.282 12 L C -0.693 175.977 176.870 -0.333 0.000 1.092 12 L CA 0.114 54.813 54.840 -0.234 0.000 0.831 12 L CB 1.225 43.127 42.059 -0.262 0.000 1.159 12 L HN 0.356 nan 8.230 nan 0.000 0.442 13 V N 5.256 124.987 119.914 -0.304 0.000 2.383 13 V HA 0.532 4.653 4.120 0.000 0.000 0.275 13 V C 0.297 176.215 176.094 -0.295 0.000 1.036 13 V CA -0.252 61.850 62.300 -0.329 0.000 0.889 13 V CB 1.094 32.775 31.823 -0.237 0.000 0.985 13 V HN 0.942 nan 8.190 nan 0.000 0.459 14 S N 2.556 118.019 115.700 -0.395 0.000 2.689 14 S HA 0.592 5.063 4.470 0.000 0.000 0.306 14 S C -0.154 174.422 174.600 -0.040 0.000 1.104 14 S CA -0.673 57.406 58.200 -0.201 0.000 0.973 14 S CB 1.923 64.982 63.200 -0.235 0.000 1.121 14 S HN 0.682 nan 8.310 nan 0.000 0.523 15 S N 1.351 117.078 115.700 0.044 0.000 2.586 15 S HA 0.647 5.117 4.470 0.000 0.000 0.274 15 S C 0.298 174.967 174.600 0.114 0.000 1.281 15 S CA -0.695 57.544 58.200 0.065 0.000 1.035 15 S CB 1.079 64.298 63.200 0.033 0.000 0.962 15 S HN 0.858 nan 8.310 nan 0.000 0.512 16 A N 2.285 125.159 122.820 0.089 0.000 2.313 16 A HA 0.551 4.871 4.320 0.000 0.000 0.261 16 A C 0.676 178.277 177.584 0.029 0.000 1.090 16 A CA -0.512 51.557 52.037 0.053 0.000 0.807 16 A CB -0.257 18.766 19.000 0.039 0.000 1.055 16 A HN 0.895 nan 8.150 nan 0.000 0.492 17 N N -0.829 117.878 118.700 0.012 0.000 2.753 17 N HA -0.144 4.596 4.740 0.000 0.000 0.251 17 N C -0.430 175.119 175.510 0.066 0.000 1.097 17 N CA 1.886 54.959 53.050 0.038 0.000 0.786 17 N CB -1.350 37.160 38.487 0.039 0.000 1.137 17 N HN 0.834 nan 8.380 nan 0.000 0.566 18 E N -0.314 119.915 120.200 0.047 0.000 2.369 18 E HA 0.487 4.837 4.350 0.000 0.000 0.270 18 E C -0.149 176.469 176.600 0.031 0.000 0.909 18 E CA -0.925 55.511 56.400 0.059 0.000 0.775 18 E CB 2.343 32.058 29.700 0.025 0.000 1.270 18 E HN 0.155 nan 8.360 nan 0.000 0.445 19 I N 1.186 121.773 120.570 0.028 0.000 2.638 19 I HA 0.149 4.319 4.170 0.000 0.000 0.286 19 I C -0.778 175.373 176.117 0.057 0.000 1.088 19 I CA 0.500 61.796 61.300 -0.006 0.000 1.397 19 I CB 0.609 38.621 38.000 0.019 0.000 1.414 19 I HN 0.535 nan 8.210 nan 0.000 0.566 20 D N 4.613 125.074 120.400 0.103 0.000 2.661 20 D HA 0.587 5.227 4.640 0.000 0.000 0.228 20 D C -1.646 174.590 176.300 -0.107 0.000 1.210 20 D CA -0.181 53.879 54.000 0.101 0.000 0.826 20 D CB 2.295 43.152 40.800 0.094 0.000 1.542 20 D HN 0.209 nan 8.370 nan 0.000 0.447 21 V N 2.551 122.224 119.914 -0.402 0.000 2.789 21 V HA 0.696 4.816 4.120 0.000 0.000 0.311 21 V C -0.717 174.825 176.094 -0.920 0.000 1.073 21 V CA -0.852 60.863 62.300 -0.975 0.000 0.921 21 V CB 2.032 32.869 31.823 -1.643 0.000 1.009 21 V HN 0.461 nan 8.190 nan 0.000 0.426 22 R N 3.968 123.968 120.500 -0.833 0.000 2.483 22 R HA 0.513 4.853 4.340 0.000 0.000 0.303 22 R C -2.950 173.079 176.300 -0.452 0.000 0.987 22 R CA -1.895 53.846 56.100 -0.599 0.000 0.881 22 R CB 2.595 32.665 30.300 -0.383 0.000 1.177 22 R HN 0.452 nan 8.270 nan 0.000 0.451 23 P HA 0.215 nan 4.420 nan 0.000 0.280 23 P C -0.305 177.179 177.300 0.306 0.000 1.272 23 P CA -0.631 62.489 63.100 0.033 0.000 0.819 23 P CB 1.301 33.002 31.700 0.002 0.000 1.122 24 c N 3.640 122.412 118.600 0.286 0.000 2.442 24 c HA 0.229 4.799 4.570 0.000 0.000 0.362 24 c C -1.606 172.548 174.090 0.107 0.000 1.242 24 c CA -1.774 54.603 56.329 0.080 0.000 1.741 24 c CB -1.069 41.372 42.510 -0.115 0.000 2.378 24 c HN 0.357 nan 8.230 nan 0.000 0.549 25 P HA 0.127 nan 4.420 nan 0.000 0.252 25 P C -0.986 176.367 177.300 0.088 0.000 1.635 25 P CA 0.720 63.879 63.100 0.098 0.000 1.206 25 P CB -0.344 31.400 31.700 0.073 0.000 1.911 26 L N 1.918 123.230 121.223 0.148 0.000 2.362 26 L HA 0.390 4.730 4.340 0.000 0.000 0.271 26 L C 0.665 177.520 176.870 -0.026 0.000 1.002 26 L CA -1.061 53.825 54.840 0.077 0.000 0.818 26 L CB 1.603 43.739 42.059 0.128 0.000 1.298 26 L HN 0.001 nan 8.230 nan 0.000 0.420 27 N N 2.368 120.996 118.700 -0.121 0.000 2.444 27 N HA 0.130 4.870 4.740 0.000 0.000 0.255 27 N C -1.860 173.425 175.510 -0.376 0.000 1.255 27 N CA -0.937 52.031 53.050 -0.136 0.000 0.933 27 N CB 0.422 38.859 38.487 -0.083 0.000 1.143 27 N HN 0.376 nan 8.380 nan 0.000 0.453 28 P HA -0.228 nan 4.420 nan 0.000 0.217 28 P C 0.438 177.604 177.300 -0.222 0.000 1.151 28 P CA 1.214 64.223 63.100 -0.151 0.000 0.849 28 P CB -0.049 31.649 31.700 -0.003 0.000 0.787 29 N N -0.365 118.227 118.700 -0.181 0.000 2.575 29 N HA -0.115 4.625 4.740 0.000 0.000 0.192 29 N C 0.125 175.523 175.510 -0.188 0.000 1.200 29 N CA 0.751 53.712 53.050 -0.149 0.000 0.897 29 N CB -0.330 38.091 38.487 -0.109 0.000 0.990 29 N HN 0.287 nan 8.380 nan 0.000 0.449 30 E N 0.098 120.127 120.200 -0.285 0.000 3.575 30 E HA 0.143 4.493 4.350 0.000 0.000 0.201 30 E C -0.816 175.730 176.600 -0.091 0.000 0.999 30 E CA -0.337 55.975 56.400 -0.146 0.000 1.315 30 E CB 0.283 29.942 29.700 -0.068 0.000 1.146 30 E HN 0.336 nan 8.360 nan 0.000 0.453 31 H N 0.411 119.515 119.070 0.057 0.000 2.587 31 H HA 0.120 4.676 4.556 0.000 0.000 0.245 31 H C 0.917 176.279 175.328 0.056 0.000 1.238 31 H CA -0.220 55.864 56.048 0.061 0.000 0.963 31 H CB 0.260 30.048 29.762 0.043 0.000 1.904 31 H HN 0.240 nan 8.280 nan 0.000 0.584 32 K N -0.797 119.707 120.400 0.173 0.000 2.202 32 K HA 0.198 4.519 4.320 0.000 0.000 0.201 32 K C 1.094 177.775 176.600 0.135 0.000 1.051 32 K CA 0.485 56.843 56.287 0.119 0.000 0.977 32 K CB 0.741 33.275 32.500 0.058 0.000 0.792 32 K HN 0.107 nan 8.250 nan 0.000 0.469 33 G N 1.237 110.145 108.800 0.179 0.000 2.509 33 G HA2 0.346 4.306 3.960 0.000 0.000 0.328 33 G HA3 0.346 4.306 3.960 0.000 0.000 0.328 33 G C -0.793 174.165 174.900 0.096 0.000 1.194 33 G CA -0.655 44.524 45.100 0.132 0.000 0.967 33 G HN 0.249 nan 8.290 nan 0.000 0.488 34 T N -1.085 113.510 114.554 0.068 0.000 2.901 34 T HA 0.459 4.809 4.350 0.000 0.000 0.301 34 T C 0.372 175.095 174.700 0.038 0.000 1.012 34 T CA -0.283 61.848 62.100 0.053 0.000 1.135 34 T CB 0.662 69.559 68.868 0.048 0.000 0.936 34 T HN 0.296 nan 8.240 nan 0.000 0.539 35 I N 2.652 123.238 120.570 0.028 0.000 2.440 35 I HA 0.369 4.539 4.170 0.000 0.000 0.294 35 I C 0.324 176.433 176.117 -0.012 0.000 0.995 35 I CA -0.555 60.729 61.300 -0.027 0.000 1.306 35 I CB 1.373 39.343 38.000 -0.050 0.000 1.407 35 I HN 0.715 nan 8.210 nan 0.000 0.501 36 T N 3.711 118.224 114.554 -0.067 0.000 2.928 36 T HA 0.328 4.678 4.350 0.000 0.000 0.296 36 T C -1.075 173.550 174.700 -0.125 0.000 1.000 36 T CA -0.582 61.500 62.100 -0.031 0.000 0.989 36 T CB 0.766 69.650 68.868 0.026 0.000 1.005 36 T HN 0.307 nan 8.240 nan 0.000 0.442 37 W N 2.119 123.338 121.300 -0.135 0.000 2.375 37 W HA 0.667 5.327 4.660 0.001 0.000 0.336 37 W C -0.566 175.754 176.519 -0.332 0.000 1.160 37 W CA -0.312 56.998 57.345 -0.058 0.000 1.266 37 W CB 0.660 30.112 29.460 -0.014 0.000 1.195 37 W HN 0.577 nan 8.180 nan 0.000 0.599 38 Y N 0.682 121.247 120.300 0.440 0.000 2.553 38 Y HA 0.301 4.851 4.550 0.000 0.000 0.347 38 Y C 0.489 176.636 175.900 0.410 0.000 1.019 38 Y CA -1.781 56.507 58.100 0.314 0.000 1.032 38 Y CB 1.565 40.124 38.460 0.165 0.000 1.284 38 Y HN 0.349 nan 8.280 nan 0.000 0.466 39 K N -0.346 120.295 120.400 0.401 0.000 2.761 39 K HA 0.211 4.531 4.320 0.000 0.000 0.286 39 K C 0.307 177.034 176.600 0.210 0.000 1.019 39 K CA 0.113 56.542 56.287 0.236 0.000 1.070 39 K CB 0.177 32.756 32.500 0.131 0.000 1.387 39 K HN 0.642 nan 8.250 nan 0.000 0.509 40 D N -0.176 120.253 120.400 0.050 0.000 2.263 40 D HA -0.291 4.350 4.640 0.000 0.000 0.193 40 D C -0.189 176.212 176.300 0.169 0.000 1.013 40 D CA 1.915 55.989 54.000 0.124 0.000 0.892 40 D CB -1.017 39.813 40.800 0.050 0.000 0.909 40 D HN 0.713 nan 8.370 nan 0.000 0.449 41 D N -2.321 118.122 120.400 0.072 0.000 2.278 41 D HA 0.393 5.033 4.640 0.000 0.000 0.245 41 D C 0.295 176.503 176.300 -0.154 0.000 1.052 41 D CA -0.781 53.188 54.000 -0.052 0.000 0.834 41 D CB 1.927 42.711 40.800 -0.026 0.000 1.194 41 D HN -0.152 nan 8.370 nan 0.000 0.481 42 S N 1.569 117.004 115.700 -0.443 0.000 2.571 42 S HA -0.132 4.338 4.470 0.000 0.000 0.245 42 S C 1.124 175.467 174.600 -0.429 0.000 0.976 42 S CA 0.953 58.792 58.200 -0.600 0.000 0.954 42 S CB -0.242 62.506 63.200 -0.753 0.000 0.756 42 S HN 0.468 nan 8.310 nan 0.000 0.535 43 K N -0.293 120.011 120.400 -0.160 0.000 2.335 43 K HA 0.096 4.417 4.320 0.000 0.000 0.195 43 K C 0.051 176.755 176.600 0.173 0.000 1.058 43 K CA 0.368 56.630 56.287 -0.042 0.000 0.988 43 K CB 0.415 32.888 32.500 -0.045 0.000 0.880 43 K HN 0.166 nan 8.250 nan 0.000 0.513 44 T N 5.163 119.832 114.554 0.192 0.000 2.739 44 T HA 0.165 4.516 4.350 0.000 0.000 0.298 44 T C -2.454 172.408 174.700 0.270 0.000 0.929 44 T CA -1.375 60.843 62.100 0.196 0.000 1.014 44 T CB 1.210 70.150 68.868 0.120 0.000 0.914 44 T HN 0.063 nan 8.240 nan 0.000 0.509 45 P HA 0.230 nan 4.420 nan 0.000 0.274 45 P C -0.280 177.000 177.300 -0.033 0.000 1.231 45 P CA -0.442 62.567 63.100 -0.152 0.000 0.790 45 P CB 0.824 32.408 31.700 -0.193 0.000 0.951 46 V N 1.885 121.776 119.914 -0.038 0.000 2.649 46 V HA 0.062 4.182 4.120 0.000 0.000 0.292 46 V C 1.383 177.486 176.094 0.016 0.000 1.055 46 V CA -0.054 62.267 62.300 0.036 0.000 1.023 46 V CB 0.883 32.745 31.823 0.064 0.000 0.992 46 V HN 0.737 nan 8.190 nan 0.000 0.480 47 S N 2.973 118.690 115.700 0.029 0.000 2.554 47 S HA -0.034 4.436 4.470 0.000 0.000 0.290 47 S C 1.143 175.779 174.600 0.060 0.000 1.309 47 S CA 0.506 58.728 58.200 0.036 0.000 1.047 47 S CB 0.471 63.694 63.200 0.039 0.000 0.828 47 S HN 0.933 nan 8.310 nan 0.000 0.509 48 T N 3.193 117.773 114.554 0.043 0.000 3.023 48 T HA 0.207 4.557 4.350 0.000 0.000 0.253 48 T C -0.001 174.708 174.700 0.015 0.000 1.038 48 T CA -0.138 61.996 62.100 0.058 0.000 0.962 48 T CB 0.024 68.918 68.868 0.043 0.000 1.018 48 T HN 0.660 nan 8.240 nan 0.000 0.521 49 E N 2.286 122.465 120.200 -0.035 0.000 2.105 49 E HA 0.172 4.522 4.350 0.000 0.000 0.285 49 E C 0.628 177.056 176.600 -0.287 0.000 1.055 49 E CA -0.222 56.107 56.400 -0.119 0.000 0.843 49 E CB 0.701 30.347 29.700 -0.090 0.000 1.067 49 E HN 0.366 nan 8.360 nan 0.000 0.398 50 Q N 1.935 121.467 119.800 -0.448 0.000 2.376 50 Q HA -0.242 4.098 4.340 0.000 0.000 0.211 50 Q C 1.827 177.409 176.000 -0.697 0.000 0.986 50 Q CA 1.215 56.468 55.803 -0.916 0.000 0.886 50 Q CB -0.084 28.233 28.738 -0.702 0.000 0.927 50 Q HN 0.603 nan 8.270 nan 0.000 0.457 51 A N 1.001 123.597 122.820 -0.374 0.000 2.015 51 A HA -0.063 4.258 4.320 0.000 0.000 0.219 51 A C 1.299 178.800 177.584 -0.139 0.000 1.163 51 A CA 0.729 52.634 52.037 -0.220 0.000 0.646 51 A CB -0.107 18.805 19.000 -0.147 0.000 0.806 51 A HN 0.368 nan 8.150 nan 0.000 0.448 52 S N -0.973 114.646 115.700 -0.134 0.000 2.584 52 S HA 0.461 4.931 4.470 0.000 0.000 0.273 52 S C 0.796 175.443 174.600 0.078 0.000 1.311 52 S CA -0.609 57.578 58.200 -0.023 0.000 1.034 52 S CB 1.294 64.492 63.200 -0.005 0.000 0.939 52 S HN 0.453 nan 8.310 nan 0.000 0.513 53 R N 0.889 121.433 120.500 0.073 0.000 2.205 53 R HA -0.055 4.285 4.340 0.000 0.000 0.221 53 R C 0.297 176.639 176.300 0.071 0.000 1.101 53 R CA 1.505 57.653 56.100 0.079 0.000 0.869 53 R CB -0.620 29.698 30.300 0.030 0.000 0.815 53 R HN 0.676 nan 8.270 nan 0.000 0.434 54 I N 2.528 123.069 120.570 -0.049 0.000 2.363 54 I HA 0.060 4.230 4.170 0.000 0.000 0.292 54 I C 0.150 176.191 176.117 -0.127 0.000 1.075 54 I CA 0.012 61.151 61.300 -0.269 0.000 1.333 54 I CB 0.209 38.047 38.000 -0.269 0.000 1.415 54 I HN 0.451 nan 8.210 nan 0.000 0.502 55 H N 5.275 124.212 119.070 -0.221 0.000 3.008 55 H HA 0.436 4.992 4.556 0.000 0.000 0.354 55 H C -1.653 173.608 175.328 -0.111 0.000 1.252 55 H CA -1.218 54.753 56.048 -0.128 0.000 1.117 55 H CB 1.372 31.085 29.762 -0.082 0.000 1.857 55 H HN 0.594 nan 8.280 nan 0.000 0.547 56 Q N 1.707 121.513 119.800 0.010 0.000 2.256 56 Q HA 0.431 4.771 4.340 0.000 0.000 0.257 56 Q C -1.072 175.085 176.000 0.261 0.000 0.936 56 Q CA -0.809 55.006 55.803 0.021 0.000 0.903 56 Q CB 2.377 31.155 28.738 0.068 0.000 1.263 56 Q HN 0.725 nan 8.270 nan 0.000 0.440 57 H N 2.164 121.350 119.070 0.194 0.000 3.029 57 H HA 0.136 4.692 4.556 0.000 0.000 0.358 57 H C -0.778 174.746 175.328 0.327 0.000 1.129 57 H CA -0.557 55.591 56.048 0.167 0.000 1.230 57 H CB 0.997 30.688 29.762 -0.119 0.000 1.827 57 H HN 0.732 nan 8.280 nan 0.000 0.530 58 K N 3.805 124.047 120.400 -0.263 0.000 3.096 58 K HA -0.216 4.104 4.320 0.000 0.000 0.266 58 K C 0.297 176.941 176.600 0.073 0.000 1.043 58 K CA 1.380 57.592 56.287 -0.126 0.000 0.758 58 K CB -1.545 30.898 32.500 -0.094 0.000 1.260 58 K HN 0.998 nan 8.250 nan 0.000 0.481 59 E N -2.135 118.144 120.200 0.132 0.000 3.547 59 E HA -0.278 4.072 4.350 0.000 0.000 0.300 59 E C -0.333 176.509 176.600 0.404 0.000 0.857 59 E CA 1.684 58.225 56.400 0.234 0.000 1.039 59 E CB -0.552 29.227 29.700 0.132 0.000 1.524 59 E HN 0.579 nan 8.360 nan 0.000 0.457 60 K N 0.330 120.863 120.400 0.221 0.000 2.267 60 K HA 0.548 4.868 4.320 0.000 0.000 0.246 60 K C -0.577 175.719 176.600 -0.506 0.000 0.954 60 K CA -1.055 55.188 56.287 -0.074 0.000 0.824 60 K CB 1.763 34.056 32.500 -0.345 0.000 1.167 60 K HN -0.108 nan 8.250 nan 0.000 0.431 61 L N 2.173 122.681 121.223 -1.191 0.000 2.281 61 L HA 0.334 4.674 4.340 0.000 0.000 0.285 61 L C -1.611 174.673 176.870 -0.976 0.000 1.074 61 L CA 0.089 54.124 54.840 -1.341 0.000 0.817 61 L CB 0.111 41.026 42.059 -1.907 0.000 1.168 61 L HN 0.467 nan 8.230 nan 0.000 0.434 62 W N 5.323 126.040 121.300 -0.972 0.000 2.529 62 W HA 0.477 5.137 4.660 -0.000 0.000 0.321 62 W C -0.991 175.010 176.519 -0.863 0.000 1.047 62 W CA -0.223 56.635 57.345 -0.811 0.000 1.216 62 W CB 1.138 30.038 29.460 -0.934 0.000 1.357 62 W HN 0.277 nan 8.180 nan 0.000 0.489 63 F N 3.325 123.135 119.950 -0.232 0.000 2.359 63 F HA 0.388 4.915 4.527 0.001 0.000 0.370 63 F C -0.062 175.629 175.800 -0.182 0.000 1.077 63 F CA -0.991 56.868 58.000 -0.236 0.000 1.136 63 F CB 0.645 39.445 39.000 -0.334 0.000 1.387 63 F HN -0.139 nan 8.300 nan 0.000 0.468 64 V N 4.966 124.865 119.914 -0.025 0.000 2.220 64 V HA 0.332 4.452 4.120 0.000 0.000 0.265 64 V C -2.092 173.930 176.094 -0.119 0.000 1.078 64 V CA -1.302 60.902 62.300 -0.160 0.000 0.872 64 V CB 0.157 31.944 31.823 -0.059 0.000 1.121 64 V HN 0.386 nan 8.190 nan 0.000 0.460 65 P HA 0.619 nan 4.420 nan 0.000 0.286 65 P C -0.628 176.639 177.300 -0.055 0.000 1.292 65 P CA -0.661 62.393 63.100 -0.078 0.000 0.842 65 P CB 2.123 33.845 31.700 0.036 0.000 1.207 66 A N 0.900 123.655 122.820 -0.108 0.000 2.354 66 A HA 0.548 4.868 4.320 0.000 0.000 0.269 66 A C 0.103 177.503 177.584 -0.307 0.000 1.109 66 A CA 0.069 51.889 52.037 -0.363 0.000 0.800 66 A CB -0.115 18.522 19.000 -0.605 0.000 1.045 66 A HN 0.475 nan 8.150 nan 0.000 0.489 67 K N 1.586 121.753 120.400 -0.387 0.000 2.426 67 K HA 0.504 4.824 4.320 0.000 0.000 0.251 67 K C 0.492 176.994 176.600 -0.162 0.000 0.941 67 K CA -0.534 55.644 56.287 -0.182 0.000 0.808 67 K CB 1.465 33.915 32.500 -0.083 0.000 1.265 67 K HN 0.279 nan 8.250 nan 0.000 0.432 68 V N 2.282 122.183 119.914 -0.022 0.000 2.313 68 V HA -0.270 3.850 4.120 0.000 0.000 0.253 68 V C 0.956 177.089 176.094 0.065 0.000 1.070 68 V CA 2.216 64.552 62.300 0.059 0.000 1.057 68 V CB -0.564 31.287 31.823 0.047 0.000 0.653 68 V HN 0.788 nan 8.190 nan 0.000 0.450 69 E N 0.012 120.230 120.200 0.030 0.000 2.515 69 E HA -0.116 4.234 4.350 0.000 0.000 0.201 69 E C 1.276 177.921 176.600 0.076 0.000 1.071 69 E CA 0.648 57.076 56.400 0.046 0.000 0.880 69 E CB -0.306 29.413 29.700 0.032 0.000 0.828 69 E HN 0.642 nan 8.360 nan 0.000 0.540 70 D N -0.656 119.790 120.400 0.076 0.000 2.350 70 D HA 0.035 4.675 4.640 0.000 0.000 0.213 70 D C -0.175 176.363 176.300 0.396 0.000 1.031 70 D CA 0.190 54.299 54.000 0.182 0.000 0.861 70 D CB 0.141 40.898 40.800 -0.070 0.000 0.926 70 D HN -0.104 nan 8.370 nan 0.000 0.520 71 S N 0.599 116.509 115.700 0.349 0.000 2.546 71 S HA 0.475 4.945 4.470 0.000 0.000 0.290 71 S C 0.737 175.413 174.600 0.126 0.000 1.262 71 S CA 0.275 58.633 58.200 0.262 0.000 1.083 71 S CB 0.850 64.127 63.200 0.127 0.000 0.859 71 S HN 0.410 nan 8.310 nan 0.000 0.495 72 G N 2.534 111.381 108.800 0.078 0.000 2.336 72 G HA2 0.238 4.198 3.960 0.000 0.000 0.286 72 G HA3 0.238 4.198 3.960 0.000 0.000 0.286 72 G C -1.827 172.946 174.900 -0.213 0.000 1.269 72 G CA -0.915 44.114 45.100 -0.119 0.000 0.873 72 G HN 0.610 nan 8.290 nan 0.000 0.494 73 H N -0.593 118.422 119.070 -0.093 0.000 2.472 73 H HA 0.691 5.247 4.556 0.000 0.000 0.335 73 H C -0.997 174.179 175.328 -0.254 0.000 1.136 73 H CA 0.301 56.298 56.048 -0.085 0.000 1.264 73 H CB 1.518 31.230 29.762 -0.083 0.000 1.486 73 H HN 0.425 nan 8.280 nan 0.000 0.517 74 Y N 0.218 120.627 120.300 0.182 0.000 2.615 74 Y HA 0.322 4.873 4.550 0.000 0.000 0.341 74 Y C -1.014 174.960 175.900 0.124 0.000 1.089 74 Y CA -0.834 57.463 58.100 0.328 0.000 1.049 74 Y CB 1.581 40.306 38.460 0.441 0.000 1.296 74 Y HN 0.436 nan 8.280 nan 0.000 0.470 75 Y N 0.403 120.990 120.300 0.479 0.000 2.442 75 Y HA 0.584 5.134 4.550 0.001 0.000 0.344 75 Y C -0.590 175.333 175.900 0.038 0.000 0.976 75 Y CA -1.577 56.653 58.100 0.217 0.000 1.040 75 Y CB 1.866 40.414 38.460 0.146 0.000 1.228 75 Y HN 0.737 nan 8.280 nan 0.000 0.451 76 c N 1.207 119.680 118.600 -0.212 0.000 2.369 76 c HA 0.936 5.506 4.570 0.000 0.000 0.322 76 c C -0.746 173.196 174.090 -0.247 0.000 1.258 76 c CA -1.078 54.856 56.329 -0.657 0.000 1.487 76 c CB -0.090 41.489 42.510 -1.551 0.000 2.165 76 c HN 0.582 nan 8.230 nan 0.000 0.483 77 V N 3.933 123.782 119.914 -0.108 0.000 2.459 77 V HA 0.549 4.669 4.120 0.000 0.000 0.295 77 V C -0.104 175.946 176.094 -0.074 0.000 1.029 77 V CA -0.356 61.911 62.300 -0.055 0.000 0.874 77 V CB 1.737 33.577 31.823 0.029 0.000 0.985 77 V HN 0.804 nan 8.190 nan 0.000 0.438 78 V N 6.518 126.370 119.914 -0.103 0.000 2.293 78 V HA 0.485 4.605 4.120 0.000 0.000 0.275 78 V C 0.270 176.282 176.094 -0.137 0.000 1.021 78 V CA -0.603 61.660 62.300 -0.062 0.000 0.815 78 V CB 0.912 32.740 31.823 0.008 0.000 1.025 78 V HN 0.994 nan 8.190 nan 0.000 0.448 79 R N 3.100 123.568 120.500 -0.053 0.000 2.787 79 R HA 0.834 5.174 4.340 0.000 0.000 0.271 79 R C -0.782 175.539 176.300 0.035 0.000 0.993 79 R CA -0.806 55.259 56.100 -0.058 0.000 0.993 79 R CB 1.910 32.190 30.300 -0.033 0.000 1.155 79 R HN 0.520 nan 8.270 nan 0.000 0.486 80 N N -0.984 117.750 118.700 0.057 0.000 2.927 80 N HA 0.048 4.788 4.740 0.000 0.000 0.248 80 N C -0.088 175.468 175.510 0.077 0.000 1.443 80 N CA -0.388 52.722 53.050 0.100 0.000 0.870 80 N CB 2.054 40.651 38.487 0.183 0.000 1.444 80 N HN 0.548 nan 8.380 nan 0.000 0.519 81 S N -0.259 115.480 115.700 0.065 0.000 2.423 81 S HA -0.084 4.386 4.470 0.000 0.000 0.238 81 S C 0.148 174.780 174.600 0.054 0.000 1.028 81 S CA 1.960 60.189 58.200 0.049 0.000 1.000 81 S CB -0.266 62.958 63.200 0.041 0.000 0.797 81 S HN 0.508 nan 8.310 nan 0.000 0.487 82 S N -0.513 115.237 115.700 0.083 0.000 2.828 82 S HA 0.391 4.861 4.470 0.000 0.000 0.240 82 S C -1.108 173.599 174.600 0.179 0.000 0.912 82 S CA -0.590 57.665 58.200 0.091 0.000 1.100 82 S CB 0.677 63.915 63.200 0.064 0.000 1.271 82 S HN 0.543 nan 8.310 nan 0.000 0.476 83 Y N 0.286 120.587 120.300 0.000 0.000 2.521 83 Y HA 0.566 5.116 4.550 -0.000 0.000 0.326 83 Y C -1.733 174.165 175.900 -0.002 0.000 1.176 83 Y CA -1.373 56.726 58.100 -0.002 0.000 1.079 83 Y CB 1.020 39.480 38.460 -0.000 0.000 1.341 83 Y HN 0.259 nan 8.280 nan 0.000 0.456 84 c N 7.888 126.041 118.600 -0.745 0.000 2.989 84 c HA 0.765 5.335 4.570 0.000 0.000 0.397 84 c C -2.239 171.459 174.090 -0.653 0.000 1.022 84 c CA -0.756 55.208 56.329 -0.609 0.000 1.232 84 c CB 0.273 42.627 42.510 -0.260 0.000 1.638 84 c HN 0.983 nan 8.230 nan 0.000 0.534 85 L N 5.653 126.543 121.223 -0.554 0.000 2.408 85 L HA 0.715 5.055 4.340 0.000 0.000 0.268 85 L C -0.620 176.148 176.870 -0.170 0.000 0.986 85 L CA -0.502 54.152 54.840 -0.309 0.000 0.820 85 L CB 1.696 43.616 42.059 -0.232 0.000 1.303 85 L HN 0.840 nan 8.230 nan 0.000 0.411 86 R N 4.307 124.749 120.500 -0.096 0.000 2.409 86 R HA 0.551 4.891 4.340 0.000 0.000 0.313 86 R C -1.613 174.699 176.300 0.020 0.000 0.953 86 R CA -0.627 55.454 56.100 -0.031 0.000 0.849 86 R CB 1.280 31.566 30.300 -0.023 0.000 1.171 86 R HN 0.476 nan 8.270 nan 0.000 0.458 87 I N 3.839 124.405 120.570 -0.007 0.000 2.359 87 I HA 0.235 4.405 4.170 0.000 0.000 0.294 87 I C 0.082 176.148 176.117 -0.084 0.000 0.987 87 I CA -0.174 61.107 61.300 -0.032 0.000 1.225 87 I CB 1.628 39.593 38.000 -0.059 0.000 1.366 87 I HN 0.404 nan 8.210 nan 0.000 0.466 88 K N 8.020 128.324 120.400 -0.160 0.000 2.299 88 K HA 0.494 4.814 4.320 0.000 0.000 0.268 88 K C -0.442 176.052 176.600 -0.178 0.000 1.075 88 K CA -0.412 55.603 56.287 -0.454 0.000 0.936 88 K CB 0.436 32.677 32.500 -0.431 0.000 1.228 88 K HN 0.699 nan 8.250 nan 0.000 0.454 89 I N -0.716 119.811 120.570 -0.071 0.000 3.062 89 I HA 0.467 4.637 4.170 0.000 0.000 0.318 89 I C -0.328 175.887 176.117 0.164 0.000 1.026 89 I CA -0.725 60.624 61.300 0.082 0.000 1.096 89 I CB 1.888 39.988 38.000 0.168 0.000 1.348 89 I HN 0.347 nan 8.210 nan 0.000 0.543 90 S N 1.860 117.615 115.700 0.092 0.000 2.733 90 S HA 0.776 5.246 4.470 0.000 0.000 0.294 90 S C -0.721 173.838 174.600 -0.069 0.000 1.149 90 S CA -0.458 57.728 58.200 -0.023 0.000 1.034 90 S CB 1.060 64.218 63.200 -0.069 0.000 1.015 90 S HN 0.967 nan 8.310 nan 0.000 0.486 91 A N 4.314 127.109 122.820 -0.042 0.000 2.337 91 A HA 0.829 5.149 4.320 0.000 0.000 0.329 91 A C -0.548 176.845 177.584 -0.318 0.000 1.146 91 A CA -0.726 51.172 52.037 -0.232 0.000 0.800 91 A CB 1.162 20.071 19.000 -0.151 0.000 1.220 91 A HN 0.709 nan 8.150 nan 0.000 0.472 92 K N 1.799 121.840 120.400 -0.599 0.000 2.482 92 K HA 0.634 4.954 4.320 0.000 0.000 0.251 92 K C -2.096 174.075 176.600 -0.715 0.000 0.936 92 K CA -0.374 55.651 56.287 -0.437 0.000 0.791 92 K CB 1.099 33.440 32.500 -0.264 0.000 1.213 92 K HN 0.540 nan 8.250 nan 0.000 0.428 93 F N 4.117 123.983 119.950 -0.141 0.000 2.460 93 F HA 0.315 4.842 4.527 0.000 0.000 0.341 93 F C 0.228 175.976 175.800 -0.086 0.000 1.130 93 F CA -0.822 57.093 58.000 -0.141 0.000 0.962 93 F CB 1.698 40.596 39.000 -0.170 0.000 1.171 93 F HN 0.193 nan 8.300 nan 0.000 0.436 94 V N -0.578 119.365 119.914 0.050 0.000 3.267 94 V HA 0.699 4.820 4.120 0.000 0.000 0.317 94 V C -0.503 175.615 176.094 0.041 0.000 1.131 94 V CA -0.818 61.500 62.300 0.029 0.000 1.031 94 V CB 1.976 33.795 31.823 -0.008 0.000 1.159 94 V HN 0.708 nan 8.190 nan 0.000 0.454 95 E N 0.438 120.652 120.200 0.023 0.000 2.312 95 E HA 0.426 4.777 4.350 0.000 0.000 0.267 95 E C -1.264 175.337 176.600 0.001 0.000 0.894 95 E CA -1.095 55.314 56.400 0.015 0.000 0.773 95 E CB 1.557 31.263 29.700 0.010 0.000 1.241 95 E HN 0.764 nan 8.360 nan 0.000 0.432 96 N N 2.207 120.903 118.700 -0.007 0.000 2.412 96 N HA -0.025 4.715 4.740 0.000 0.000 0.254 96 N C -0.345 175.129 175.510 -0.060 0.000 1.232 96 N CA 0.516 53.544 53.050 -0.037 0.000 0.880 96 N CB 0.285 38.743 38.487 -0.048 0.000 1.076 96 N HN 0.381 nan 8.380 nan 0.000 0.458 97 E N 1.979 122.122 120.200 -0.095 0.000 2.425 97 E HA 0.071 4.421 4.350 0.000 0.000 0.258 97 E C -2.107 174.435 176.600 -0.097 0.000 1.151 97 E CA -1.205 55.141 56.400 -0.090 0.000 0.958 97 E CB -0.013 29.622 29.700 -0.107 0.000 0.968 97 E HN 0.333 nan 8.360 nan 0.000 0.451 98 P HA -0.125 nan 4.420 nan 0.000 0.256 98 P C -0.918 176.337 177.300 -0.076 0.000 1.173 98 P CA 0.667 63.731 63.100 -0.059 0.000 0.768 98 P CB 0.056 31.730 31.700 -0.043 0.000 0.758 99 N N 0.068 118.726 118.700 -0.070 0.000 2.725 99 N HA -0.205 4.535 4.740 0.000 0.000 0.249 99 N C -0.553 174.891 175.510 -0.109 0.000 1.103 99 N CA 0.859 53.867 53.050 -0.071 0.000 0.707 99 N CB -1.241 37.215 38.487 -0.051 0.000 1.043 99 N HN 0.281 nan 8.380 nan 0.000 0.553 100 L N 0.439 121.566 121.223 -0.160 0.000 2.408 100 L HA 0.416 4.757 4.340 0.000 0.000 0.268 100 L C 1.167 177.880 176.870 -0.262 0.000 0.986 100 L CA -0.860 53.810 54.840 -0.284 0.000 0.820 100 L CB 1.556 43.345 42.059 -0.450 0.000 1.303 100 L HN 0.283 nan 8.230 nan 0.000 0.411 101 c N 2.359 120.825 118.600 -0.223 0.000 2.536 101 c HA 0.416 4.986 4.570 0.000 0.000 0.285 101 c C 0.120 174.237 174.090 0.046 0.000 1.371 101 c CA -0.081 56.215 56.329 -0.055 0.000 1.675 101 c CB -2.656 39.873 42.510 0.030 0.000 1.689 101 c HN 0.671 nan 8.230 nan 0.000 0.589 102 Y N -2.453 117.844 120.300 -0.005 0.000 2.788 102 Y HA 0.582 5.132 4.550 0.000 0.000 0.335 102 Y C -1.365 174.535 175.900 0.001 0.000 1.287 102 Y CA -1.575 56.523 58.100 -0.004 0.000 1.068 102 Y CB 0.198 38.667 38.460 0.015 0.000 1.340 102 Y HN 0.007 nan 8.280 nan 0.000 0.449 103 N N 0.354 119.211 118.700 0.262 0.000 2.296 103 N HA 0.441 5.181 4.740 0.000 0.000 0.294 103 N C 0.382 176.035 175.510 0.238 0.000 1.033 103 N CA 0.267 53.408 53.050 0.151 0.000 0.839 103 N CB 2.500 41.023 38.487 0.059 0.000 1.395 103 N HN 1.081 nan 8.380 nan 0.000 0.479 104 A N 3.412 126.358 122.820 0.210 0.000 1.958 104 A HA -0.219 4.101 4.320 0.000 0.000 0.221 104 A C 1.678 179.294 177.584 0.054 0.000 1.178 104 A CA 1.597 53.730 52.037 0.159 0.000 0.642 104 A CB -0.445 18.626 19.000 0.119 0.000 0.816 104 A HN 0.867 nan 8.150 nan 0.000 0.453 105 Q N -1.140 118.672 119.800 0.019 0.000 2.439 105 Q HA 0.007 4.347 4.340 0.000 0.000 0.211 105 Q C 1.757 177.700 176.000 -0.093 0.000 0.978 105 Q CA 0.916 56.695 55.803 -0.039 0.000 0.897 105 Q CB -0.264 28.447 28.738 -0.045 0.000 0.956 105 Q HN 0.704 nan 8.270 nan 0.000 0.483 106 A N 0.203 122.983 122.820 -0.066 0.000 2.348 106 A HA 0.197 4.517 4.320 0.000 0.000 0.224 106 A C 0.603 178.081 177.584 -0.177 0.000 1.227 106 A CA -0.377 51.580 52.037 -0.133 0.000 0.885 106 A CB 0.241 19.221 19.000 -0.033 0.000 0.933 106 A HN 0.166 nan 8.150 nan 0.000 0.506 107 I N 0.995 121.500 120.570 -0.109 0.000 2.598 107 I HA 0.061 4.231 4.170 0.000 0.000 0.284 107 I C -0.646 175.400 176.117 -0.117 0.000 1.140 107 I CA 0.411 61.681 61.300 -0.050 0.000 1.420 107 I CB 0.341 38.332 38.000 -0.015 0.000 1.387 107 I HN 0.182 nan 8.210 nan 0.000 0.553 108 F N 6.199 126.162 119.950 0.022 0.000 2.420 108 F HA 0.372 4.899 4.527 0.000 0.000 0.342 108 F C 0.466 176.289 175.800 0.040 0.000 1.113 108 F CA -0.706 57.315 58.000 0.035 0.000 1.059 108 F CB 0.998 40.020 39.000 0.037 0.000 1.128 108 F HN 0.259 nan 8.300 nan 0.000 0.475 109 K N 4.092 124.610 120.400 0.196 0.000 2.227 109 K HA 0.383 4.703 4.320 0.000 0.000 0.280 109 K C -0.712 175.975 176.600 0.145 0.000 1.041 109 K CA -0.565 55.807 56.287 0.141 0.000 0.905 109 K CB 1.358 33.908 32.500 0.082 0.000 1.068 109 K HN 0.691 nan 8.250 nan 0.000 0.470 110 Q N 2.582 122.475 119.800 0.155 0.000 2.347 110 Q HA 0.287 4.628 4.340 0.000 0.000 0.271 110 Q C -1.114 174.992 176.000 0.178 0.000 1.064 110 Q CA -0.838 55.059 55.803 0.157 0.000 0.800 110 Q CB 2.724 31.557 28.738 0.158 0.000 1.304 110 Q HN 0.510 nan 8.270 nan 0.000 0.438 111 K N 1.831 122.300 120.400 0.116 0.000 2.443 111 K HA 0.838 5.159 4.320 0.000 0.000 0.251 111 K C -1.140 175.508 176.600 0.080 0.000 0.972 111 K CA -0.910 55.394 56.287 0.028 0.000 0.833 111 K CB 2.065 34.551 32.500 -0.025 0.000 1.317 111 K HN 0.376 nan 8.250 nan 0.000 0.441 112 L N 1.024 122.253 121.223 0.011 0.000 2.505 112 L HA 0.467 4.807 4.340 0.000 0.000 0.259 112 L C -2.671 174.195 176.870 -0.006 0.000 0.952 112 L CA -2.138 52.743 54.840 0.069 0.000 0.840 112 L CB 3.141 45.347 42.059 0.245 0.000 1.358 112 L HN 0.608 nan 8.230 nan 0.000 0.409 113 P HA 0.138 nan 4.420 nan 0.000 0.279 113 P C -0.169 177.135 177.300 0.007 0.000 1.239 113 P CA -0.253 62.843 63.100 -0.007 0.000 0.789 113 P CB 1.451 33.149 31.700 -0.003 0.000 0.933 114 V N -0.387 119.526 119.914 -0.001 0.000 3.766 114 V HA 0.390 4.510 4.120 0.000 0.000 0.286 114 V C 1.531 177.635 176.094 0.016 0.000 1.055 114 V CA 0.645 62.955 62.300 0.018 0.000 1.060 114 V CB -1.078 30.750 31.823 0.007 0.000 1.210 114 V HN 0.911 nan 8.190 nan 0.000 0.457 115 A N -0.288 122.546 122.820 0.022 0.000 2.617 115 A HA -0.146 4.174 4.320 0.000 0.000 0.236 115 A C 1.603 179.191 177.584 0.007 0.000 0.551 115 A CA 1.856 53.900 52.037 0.012 0.000 1.144 115 A CB -2.288 16.712 19.000 0.001 0.000 1.384 115 A HN 2.553 nan 8.150 nan 0.000 0.694 116 G N -1.093 107.710 108.800 0.005 0.000 2.557 116 G HA2 0.522 4.482 3.960 0.000 0.000 0.302 116 G HA3 0.522 4.482 3.960 0.000 0.000 0.302 116 G C -0.898 173.992 174.900 -0.017 0.000 1.311 116 G CA 0.348 45.444 45.100 -0.007 0.000 1.030 116 G HN 0.336 nan 8.290 nan 0.000 0.509 117 D N -0.764 119.614 120.400 -0.036 0.000 2.210 117 D HA 0.593 5.233 4.640 0.000 0.000 0.249 117 D C 0.544 176.805 176.300 -0.065 0.000 1.078 117 D CA 0.281 54.240 54.000 -0.067 0.000 0.875 117 D CB 1.628 42.382 40.800 -0.075 0.000 1.175 117 D HN 0.587 nan 8.370 nan 0.000 0.440 118 G N -0.563 108.180 108.800 -0.095 0.000 2.921 118 G HA2 0.741 4.701 3.960 0.000 0.000 0.291 118 G HA3 0.741 4.701 3.960 0.000 0.000 0.291 118 G C -0.978 173.826 174.900 -0.159 0.000 1.370 118 G CA -0.854 44.195 45.100 -0.086 0.000 0.847 118 G HN 0.534 nan 8.290 nan 0.000 0.532 119 G N -1.181 107.525 108.800 -0.156 0.000 2.706 119 G HA2 0.602 4.562 3.960 0.000 0.000 0.297 119 G HA3 0.602 4.562 3.960 0.000 0.000 0.297 119 G C -1.790 172.967 174.900 -0.238 0.000 1.403 119 G CA -0.526 44.436 45.100 -0.229 0.000 0.954 119 G HN 0.492 nan 8.290 nan 0.000 0.500 120 L N 0.727 121.734 121.223 -0.361 0.000 2.325 120 L HA 0.673 5.013 4.340 0.000 0.000 0.278 120 L C 0.066 176.842 176.870 -0.158 0.000 1.023 120 L CA -0.914 53.749 54.840 -0.295 0.000 0.811 120 L CB 2.074 43.837 42.059 -0.494 0.000 1.249 120 L HN 0.288 nan 8.230 nan 0.000 0.431 121 V N 1.147 121.036 119.914 -0.041 0.000 2.448 121 V HA 0.250 4.370 4.120 0.000 0.000 0.295 121 V C -0.318 175.807 176.094 0.051 0.000 1.025 121 V CA -0.815 61.495 62.300 0.016 0.000 0.859 121 V CB 1.809 33.589 31.823 -0.072 0.000 0.988 121 V HN 0.894 nan 8.190 nan 0.000 0.431 122 c N 8.862 127.549 118.600 0.145 0.000 2.610 122 c HA 0.353 4.923 4.570 0.000 0.000 0.382 122 c C -1.891 172.076 174.090 -0.206 0.000 1.287 122 c CA -1.355 54.941 56.329 -0.055 0.000 1.640 122 c CB -0.446 41.986 42.510 -0.129 0.000 2.335 122 c HN 0.712 nan 8.230 nan 0.000 0.577 123 P HA 0.097 nan 4.420 nan 0.000 0.267 123 P C -0.427 176.686 177.300 -0.311 0.000 1.200 123 P CA 0.342 63.073 63.100 -0.615 0.000 0.772 123 P CB 0.016 30.982 31.700 -1.223 0.000 0.855 124 Y N -0.850 119.335 120.300 -0.191 0.000 3.617 124 Y HA -0.218 4.332 4.550 0.000 0.000 0.215 124 Y C 1.340 177.159 175.900 -0.135 0.000 1.178 124 Y CA 0.259 58.257 58.100 -0.170 0.000 1.517 124 Y CB -2.272 36.274 38.460 0.142 0.000 1.457 124 Y HN 0.362 nan 8.280 nan 0.000 0.615 125 M N -0.306 119.272 119.600 -0.038 0.000 2.541 125 M HA -0.040 4.440 4.480 0.000 0.000 0.252 125 M C 1.992 178.254 176.300 -0.063 0.000 1.125 125 M CA 1.268 56.638 55.300 0.117 0.000 1.091 125 M CB -0.594 32.042 32.600 0.061 0.000 1.420 125 M HN 0.644 nan 8.290 nan 0.000 0.486 126 E N 0.232 120.218 120.200 -0.356 0.000 2.171 126 E HA -0.222 4.128 4.350 0.000 0.000 0.197 126 E C 1.422 177.755 176.600 -0.445 0.000 0.997 126 E CA 1.508 57.658 56.400 -0.416 0.000 0.810 126 E CB -0.793 28.596 29.700 -0.518 0.000 0.738 126 E HN 0.388 nan 8.360 nan 0.000 0.467 127 F N 0.580 120.287 119.950 -0.406 0.000 2.293 127 F HA 0.038 4.565 4.527 0.000 0.000 0.300 127 F C 1.210 176.547 175.800 -0.772 0.000 1.086 127 F CA 0.429 58.008 58.000 -0.701 0.000 1.375 127 F CB -0.427 37.871 39.000 -1.170 0.000 1.045 127 F HN -0.066 nan 8.300 nan 0.000 0.516 128 F N 0.926 120.805 119.950 -0.118 0.000 2.898 128 F HA 0.246 4.773 4.527 0.000 0.000 0.290 128 F C 0.525 176.313 175.800 -0.020 0.000 1.195 128 F CA -0.790 57.005 58.000 -0.342 0.000 1.387 128 F CB -0.873 37.875 39.000 -0.420 0.000 0.976 128 F HN -0.275 nan 8.300 nan 0.000 0.510 129 K N 1.160 121.658 120.400 0.163 0.000 2.234 129 K HA 0.140 4.461 4.320 0.000 0.000 0.282 129 K C 0.189 176.968 176.600 0.299 0.000 1.039 129 K CA -0.678 55.732 56.287 0.205 0.000 0.928 129 K CB 0.849 33.415 32.500 0.111 0.000 1.039 129 K HN 0.076 nan 8.250 nan 0.000 0.470 130 N N 1.938 120.813 118.700 0.292 0.000 2.371 130 N HA -0.081 4.659 4.740 0.000 0.000 0.243 130 N C 1.359 176.983 175.510 0.189 0.000 1.287 130 N CA 1.037 54.245 53.050 0.263 0.000 0.911 130 N CB 0.723 39.326 38.487 0.193 0.000 1.142 130 N HN 0.638 nan 8.380 nan 0.000 0.451 131 E N 0.981 121.278 120.200 0.163 0.000 2.273 131 E HA -0.249 4.101 4.350 0.000 0.000 0.198 131 E C 0.929 177.586 176.600 0.095 0.000 1.002 131 E CA 1.874 58.349 56.400 0.124 0.000 0.828 131 E CB -1.149 28.612 29.700 0.102 0.000 0.747 131 E HN 0.809 nan 8.360 nan 0.000 0.491 132 N N 0.192 118.946 118.700 0.091 0.000 2.383 132 N HA -0.048 4.693 4.740 0.000 0.000 0.192 132 N C -0.175 175.377 175.510 0.070 0.000 1.141 132 N CA 0.407 53.499 53.050 0.071 0.000 0.851 132 N CB -0.074 38.451 38.487 0.063 0.000 0.976 132 N HN 0.331 nan 8.380 nan 0.000 0.465 133 N N 0.538 119.288 118.700 0.084 0.000 2.756 133 N HA -0.154 4.586 4.740 0.000 0.000 0.248 133 N C -1.337 174.215 175.510 0.071 0.000 1.062 133 N CA 0.748 53.843 53.050 0.075 0.000 0.696 133 N CB -1.257 37.262 38.487 0.054 0.000 0.946 133 N HN 0.654 nan 8.380 nan 0.000 0.548 134 E N 0.133 120.388 120.200 0.092 0.000 2.248 134 E HA 0.457 4.807 4.350 0.000 0.000 0.267 134 E C -0.296 176.372 176.600 0.113 0.000 0.877 134 E CA -0.885 55.568 56.400 0.088 0.000 0.759 134 E CB 1.475 31.226 29.700 0.084 0.000 1.182 134 E HN 0.038 nan 8.360 nan 0.000 0.418 135 L N 3.821 125.102 121.223 0.097 0.000 2.395 135 L HA 0.291 4.632 4.340 0.000 0.000 0.269 135 L C -1.863 175.083 176.870 0.128 0.000 1.133 135 L CA -1.414 53.495 54.840 0.115 0.000 0.812 135 L CB -0.305 41.803 42.059 0.081 0.000 1.125 135 L HN 0.377 nan 8.230 nan 0.000 0.452 136 P HA -0.005 nan 4.420 nan 0.000 0.269 136 P C -0.808 176.552 177.300 0.100 0.000 1.215 136 P CA -0.547 62.639 63.100 0.143 0.000 0.780 136 P CB 0.526 32.333 31.700 0.177 0.000 0.898 137 K N 2.657 123.111 120.400 0.090 0.000 2.395 137 K HA 0.110 4.430 4.320 0.000 0.000 0.283 137 K C -0.186 176.454 176.600 0.068 0.000 1.068 137 K CA -0.071 56.264 56.287 0.080 0.000 1.039 137 K CB -0.429 32.114 32.500 0.070 0.000 0.924 137 K HN 0.401 nan 8.250 nan 0.000 0.468 138 L N 4.932 126.196 121.223 0.069 0.000 2.334 138 L HA 0.225 4.565 4.340 0.000 0.000 0.277 138 L C 0.151 177.044 176.870 0.038 0.000 1.075 138 L CA -0.534 54.307 54.840 0.002 0.000 0.804 138 L CB 1.376 43.385 42.059 -0.085 0.000 1.174 138 L HN 0.641 nan 8.230 nan 0.000 0.438 139 Q N 1.718 121.513 119.800 -0.008 0.000 2.325 139 Q HA 0.392 4.732 4.340 0.000 0.000 0.270 139 Q C -1.794 174.209 176.000 0.005 0.000 1.020 139 Q CA -0.802 55.018 55.803 0.029 0.000 0.785 139 Q CB 1.275 30.022 28.738 0.014 0.000 1.259 139 Q HN 0.407 nan 8.270 nan 0.000 0.452 140 W N 2.052 123.336 121.300 -0.026 0.000 2.375 140 W HA 0.518 5.178 4.660 0.000 0.000 0.336 140 W C -0.730 175.698 176.519 -0.152 0.000 1.160 140 W CA -0.065 57.316 57.345 0.060 0.000 1.266 140 W CB 0.833 30.312 29.460 0.032 0.000 1.195 140 W HN 0.564 nan 8.180 nan 0.000 0.599 141 Y N 0.502 120.953 120.300 0.251 0.000 2.581 141 Y HA 0.391 4.941 4.550 0.000 0.000 0.345 141 Y C -0.403 175.486 175.900 -0.018 0.000 1.036 141 Y CA -1.861 56.280 58.100 0.068 0.000 1.042 141 Y CB 2.239 40.727 38.460 0.046 0.000 1.289 141 Y HN 0.222 nan 8.280 nan 0.000 0.471 142 K N 1.929 122.300 120.400 -0.048 0.000 2.535 142 K HA 0.282 4.603 4.320 0.000 0.000 0.253 142 K C -1.220 175.311 176.600 -0.115 0.000 0.953 142 K CA -0.345 55.704 56.287 -0.397 0.000 0.863 142 K CB 0.652 32.734 32.500 -0.696 0.000 1.111 142 K HN 0.787 nan 8.250 nan 0.000 0.431 143 D N 3.627 124.016 120.400 -0.018 0.000 2.723 143 D HA -0.194 4.446 4.640 0.000 0.000 0.236 143 D C -0.132 176.255 176.300 0.145 0.000 1.138 143 D CA 1.258 55.330 54.000 0.119 0.000 0.676 143 D CB -1.625 39.216 40.800 0.067 0.000 1.069 143 D HN 0.929 nan 8.370 nan 0.000 0.430 144 c N -1.902 116.808 118.600 0.182 0.000 4.784 144 c HA -0.239 4.332 4.570 0.000 0.000 0.261 144 c C 0.870 175.046 174.090 0.144 0.000 1.492 144 c CA 0.940 57.345 56.329 0.127 0.000 1.622 144 c CB -1.954 40.598 42.510 0.071 0.000 1.855 144 c HN 0.436 nan 8.230 nan 0.000 0.662 145 K N 1.533 122.035 120.400 0.170 0.000 2.207 145 K HA 0.482 4.802 4.320 0.000 0.000 0.255 145 K C -2.191 174.513 176.600 0.172 0.000 0.941 145 K CA -1.539 54.840 56.287 0.154 0.000 0.825 145 K CB 1.368 33.903 32.500 0.058 0.000 1.119 145 K HN 0.115 nan 8.250 nan 0.000 0.430 146 P HA -0.082 nan 4.420 nan 0.000 0.266 146 P C -0.941 176.225 177.300 -0.223 0.000 1.193 146 P CA -0.196 62.747 63.100 -0.261 0.000 0.770 146 P CB 0.590 32.173 31.700 -0.195 0.000 0.836 147 L N 3.711 124.744 121.223 -0.316 0.000 2.333 147 L HA 0.368 4.708 4.340 0.000 0.000 0.280 147 L C -0.544 176.209 176.870 -0.195 0.000 1.004 147 L CA -0.976 53.707 54.840 -0.261 0.000 0.820 147 L CB 1.376 43.256 42.059 -0.298 0.000 1.247 147 L HN 0.185 nan 8.230 nan 0.000 0.416 148 L N 6.271 127.422 121.223 -0.119 0.000 2.342 148 L HA 0.327 4.668 4.340 0.000 0.000 0.285 148 L C -0.651 176.244 176.870 0.042 0.000 1.095 148 L CA 0.325 55.153 54.840 -0.021 0.000 0.843 148 L CB 0.048 42.133 42.059 0.043 0.000 1.201 148 L HN 0.516 nan 8.230 nan 0.000 0.445 149 L N 5.335 126.573 121.223 0.026 0.000 2.399 149 L HA 0.212 4.552 4.340 0.000 0.000 0.257 149 L C 0.415 177.320 176.870 0.058 0.000 1.236 149 L CA -0.399 54.483 54.840 0.071 0.000 1.144 149 L CB -0.425 41.660 42.059 0.043 0.000 1.379 149 L HN 0.631 nan 8.230 nan 0.000 0.414 150 D N -0.645 119.798 120.400 0.072 0.000 2.336 150 D HA -0.104 4.537 4.640 0.000 0.000 0.229 150 D C 0.525 176.807 176.300 -0.030 0.000 1.061 150 D CA -0.224 53.782 54.000 0.011 0.000 0.875 150 D CB -0.253 40.542 40.800 -0.009 0.000 0.904 150 D HN 0.495 nan 8.370 nan 0.000 0.525 151 N N -1.237 117.455 118.700 -0.015 0.000 2.753 151 N HA -0.205 4.535 4.740 0.000 0.000 0.251 151 N C 0.344 175.802 175.510 -0.088 0.000 1.097 151 N CA 0.975 54.000 53.050 -0.042 0.000 0.786 151 N CB -1.041 37.425 38.487 -0.036 0.000 1.137 151 N HN 0.373 nan 8.380 nan 0.000 0.566 152 I N -2.838 117.644 120.570 -0.146 0.000 4.033 152 I HA 0.055 4.225 4.170 0.000 0.000 0.296 152 I C 1.386 177.353 176.117 -0.251 0.000 1.210 152 I CA 0.206 61.354 61.300 -0.254 0.000 1.341 152 I CB 0.091 37.834 38.000 -0.428 0.000 1.369 152 I HN 0.168 nan 8.210 nan 0.000 0.453 153 H N -0.846 118.185 119.070 -0.066 0.000 2.695 153 H HA 0.328 4.884 4.556 0.000 0.000 0.267 153 H C -0.602 174.386 175.328 -0.566 0.000 0.973 153 H CA 0.136 56.044 56.048 -0.233 0.000 1.223 153 H CB 1.031 30.751 29.762 -0.070 0.000 1.442 153 H HN -0.000 nan 8.280 nan 0.000 0.478 154 F N 0.238 120.199 119.950 0.017 0.000 2.591 154 F HA 0.468 4.995 4.527 0.000 0.000 0.309 154 F C -0.712 175.022 175.800 -0.110 0.000 1.098 154 F CA -0.846 57.101 58.000 -0.089 0.000 0.937 154 F CB 2.423 41.379 39.000 -0.073 0.000 1.250 154 F HN -0.251 nan 8.300 nan 0.000 0.447 155 S N 0.957 116.667 115.700 0.016 0.000 2.672 155 S HA 0.624 5.094 4.470 0.000 0.000 0.291 155 S C -0.265 174.287 174.600 -0.080 0.000 1.145 155 S CA -0.909 57.273 58.200 -0.030 0.000 1.013 155 S CB 1.763 64.930 63.200 -0.055 0.000 1.017 155 S HN 0.936 nan 8.310 nan 0.000 0.487 156 G N 1.796 110.576 108.800 -0.033 0.000 2.393 156 G HA2 0.529 4.489 3.960 0.000 0.000 0.311 156 G HA3 0.529 4.489 3.960 0.000 0.000 0.311 156 G C -0.768 174.153 174.900 0.034 0.000 1.067 156 G CA -0.325 44.774 45.100 -0.002 0.000 1.000 156 G HN 0.576 nan 8.290 nan 0.000 0.422 157 V N 4.021 123.944 119.914 0.015 0.000 2.407 157 V HA 0.379 4.499 4.120 0.000 0.000 0.291 157 V C 0.751 176.876 176.094 0.053 0.000 1.018 157 V CA -0.688 61.626 62.300 0.023 0.000 0.842 157 V CB 0.908 32.724 31.823 -0.013 0.000 0.996 157 V HN 1.056 nan 8.190 nan 0.000 0.426 158 K N 2.793 123.234 120.400 0.067 0.000 1.692 158 K HA -0.275 4.045 4.320 0.000 0.000 0.132 158 K C 0.656 177.325 176.600 0.116 0.000 1.028 158 K CA 2.210 58.541 56.287 0.073 0.000 0.304 158 K CB -0.652 31.873 32.500 0.041 0.000 0.686 158 K HN 0.993 nan 8.250 nan 0.000 0.815 159 D N 1.887 122.345 120.400 0.098 0.000 2.427 159 D HA 0.058 4.699 4.640 0.000 0.000 0.224 159 D C 0.033 176.464 176.300 0.219 0.000 1.157 159 D CA 0.004 54.087 54.000 0.138 0.000 0.828 159 D CB -0.083 40.746 40.800 0.049 0.000 0.974 159 D HN 0.420 nan 8.370 nan 0.000 0.498 160 R N -0.703 119.898 120.500 0.169 0.000 2.795 160 R HA 0.615 4.955 4.340 0.000 0.000 0.275 160 R C -1.579 174.605 176.300 -0.192 0.000 0.981 160 R CA -1.177 54.946 56.100 0.038 0.000 0.917 160 R CB 1.245 31.511 30.300 -0.056 0.000 1.202 160 R HN 0.020 nan 8.270 nan 0.000 0.469 161 L N 3.384 124.241 121.223 -0.610 0.000 2.277 161 L HA 0.385 4.726 4.340 0.000 0.000 0.284 161 L C -0.895 175.665 176.870 -0.516 0.000 1.028 161 L CA -0.823 53.494 54.840 -0.871 0.000 0.835 161 L CB 1.111 42.144 42.059 -1.709 0.000 1.215 161 L HN 0.575 nan 8.230 nan 0.000 0.425 162 I N 6.304 126.681 120.570 -0.323 0.000 2.452 162 I HA 0.179 4.350 4.170 0.000 0.000 0.287 162 I C -0.022 175.928 176.117 -0.278 0.000 1.079 162 I CA -0.187 60.961 61.300 -0.253 0.000 1.387 162 I CB 1.005 38.904 38.000 -0.169 0.000 1.404 162 I HN 0.225 nan 8.210 nan 0.000 0.522 163 V N 7.798 127.502 119.914 -0.351 0.000 2.370 163 V HA 0.306 4.426 4.120 0.000 0.000 0.283 163 V C 0.337 176.196 176.094 -0.392 0.000 1.023 163 V CA -0.693 61.300 62.300 -0.513 0.000 0.857 163 V CB 1.488 32.935 31.823 -0.626 0.000 0.985 163 V HN 0.574 nan 8.190 nan 0.000 0.443 164 M N 4.972 124.335 119.600 -0.395 0.000 2.162 164 M HA 0.415 4.895 4.480 0.000 0.000 0.356 164 M C 0.374 176.592 176.300 -0.137 0.000 1.303 164 M CA 0.141 55.316 55.300 -0.207 0.000 1.116 164 M CB -0.180 32.337 32.600 -0.139 0.000 1.632 164 M HN 0.655 nan 8.290 nan 0.000 0.469 165 N N 1.466 120.129 118.700 -0.061 0.000 2.573 165 N HA -0.126 4.615 4.740 0.000 0.000 0.280 165 N C -1.167 174.395 175.510 0.087 0.000 1.187 165 N CA 0.152 53.208 53.050 0.009 0.000 0.717 165 N CB -1.125 37.376 38.487 0.022 0.000 0.899 165 N HN 0.513 nan 8.380 nan 0.000 0.546 166 V N 0.358 120.322 119.914 0.083 0.000 2.673 166 V HA 0.440 4.560 4.120 0.000 0.000 0.303 166 V C 1.145 177.372 176.094 0.222 0.000 1.046 166 V CA 0.672 63.105 62.300 0.220 0.000 1.126 166 V CB 0.997 32.925 31.823 0.175 0.000 0.934 166 V HN 0.702 nan 8.190 nan 0.000 0.487 167 A N 3.253 126.267 122.820 0.323 0.000 2.593 167 A HA 0.565 4.885 4.320 0.000 0.000 0.290 167 A C 0.792 178.410 177.584 0.058 0.000 1.126 167 A CA -0.213 51.878 52.037 0.090 0.000 0.695 167 A CB 1.187 20.172 19.000 -0.025 0.000 1.290 167 A HN 0.756 nan 8.150 nan 0.000 0.414 168 E N 0.570 120.768 120.200 -0.003 0.000 2.130 168 E HA -0.252 4.098 4.350 0.000 0.000 0.196 168 E C 1.471 178.074 176.600 0.006 0.000 0.998 168 E CA 1.846 58.242 56.400 -0.006 0.000 0.806 168 E CB -0.171 29.519 29.700 -0.017 0.000 0.738 168 E HN 0.625 nan 8.360 nan 0.000 0.459 169 K N -0.561 119.798 120.400 -0.067 0.000 2.519 169 K HA -0.146 4.174 4.320 0.000 0.000 0.196 169 K C 1.112 177.701 176.600 -0.017 0.000 1.041 169 K CA 1.189 57.425 56.287 -0.085 0.000 0.954 169 K CB -0.103 32.296 32.500 -0.168 0.000 0.774 169 K HN 0.255 nan 8.250 nan 0.000 0.480 170 H N 1.032 120.246 119.070 0.240 0.000 2.553 170 H HA 0.187 4.743 4.556 0.000 0.000 0.265 170 H C 0.055 175.731 175.328 0.580 0.000 0.964 170 H CA -0.079 56.241 56.048 0.453 0.000 1.156 170 H CB 0.214 30.306 29.762 0.550 0.000 1.411 170 H HN 0.134 nan 8.280 nan 0.000 0.558 171 R N 0.726 121.470 120.500 0.406 0.000 2.537 171 R HA 0.361 4.701 4.340 0.000 0.000 0.280 171 R C 0.446 176.948 176.300 0.337 0.000 1.058 171 R CA 0.571 56.857 56.100 0.310 0.000 1.057 171 R CB 0.692 31.055 30.300 0.106 0.000 0.973 171 R HN 0.338 nan 8.270 nan 0.000 0.438 172 G N 1.372 110.405 108.800 0.389 0.000 2.321 172 G HA2 -0.042 3.918 3.960 0.000 0.000 0.298 172 G HA3 -0.042 3.918 3.960 0.000 0.000 0.298 172 G C -1.652 173.443 174.900 0.325 0.000 1.385 172 G CA -0.983 44.273 45.100 0.260 0.000 0.856 172 G HN 0.475 nan 8.290 nan 0.000 0.584 173 N N 0.530 119.322 118.700 0.153 0.000 2.462 173 N HA 0.433 5.173 4.740 0.000 0.000 0.242 173 N C -1.085 174.487 175.510 0.104 0.000 1.010 173 N CA -0.031 53.065 53.050 0.077 0.000 0.939 173 N CB 0.944 39.267 38.487 -0.272 0.000 1.127 173 N HN 0.337 nan 8.380 nan 0.000 0.509 174 Y N 0.429 120.786 120.300 0.096 0.000 2.335 174 Y HA 0.304 4.854 4.550 0.000 0.000 0.323 174 Y C 1.108 177.101 175.900 0.155 0.000 1.224 174 Y CA -0.670 57.547 58.100 0.195 0.000 1.241 174 Y CB 1.155 39.794 38.460 0.299 0.000 1.235 174 Y HN 0.276 nan 8.280 nan 0.000 0.492 175 T N -0.926 113.846 114.554 0.362 0.000 2.881 175 T HA 0.545 4.895 4.350 0.000 0.000 0.291 175 T C -0.822 173.931 174.700 0.088 0.000 0.990 175 T CA -1.018 61.180 62.100 0.163 0.000 0.976 175 T CB -0.157 68.822 68.868 0.185 0.000 0.970 175 T HN 0.778 nan 8.240 nan 0.000 0.438 176 c N 2.587 120.973 118.600 -0.356 0.000 2.307 176 c HA 0.835 5.405 4.570 0.000 0.000 0.340 176 c C -0.233 173.628 174.090 -0.383 0.000 1.275 176 c CA -0.890 55.014 56.329 -0.708 0.000 1.811 176 c CB -1.339 40.331 42.510 -1.401 0.000 2.372 176 c HN 0.961 nan 8.230 nan 0.000 0.531 177 H N 0.966 119.885 119.070 -0.252 0.000 2.529 177 H HA 0.876 5.432 4.556 0.000 0.000 0.348 177 H C 0.183 175.446 175.328 -0.108 0.000 1.152 177 H CA 0.492 56.469 56.048 -0.117 0.000 1.202 177 H CB 1.722 31.488 29.762 0.007 0.000 1.562 177 H HN 1.176 nan 8.280 nan 0.000 0.515 178 A N 0.871 123.700 122.820 0.015 0.000 2.602 178 A HA 0.743 5.063 4.320 0.000 0.000 0.290 178 A C -1.223 176.376 177.584 0.024 0.000 1.114 178 A CA -0.763 51.279 52.037 0.007 0.000 0.683 178 A CB 1.366 20.338 19.000 -0.046 0.000 1.281 178 A HN 0.540 nan 8.150 nan 0.000 0.416 179 S N 0.174 115.912 115.700 0.063 0.000 2.707 179 S HA 0.538 5.009 4.470 0.000 0.000 0.303 179 S C -1.623 173.081 174.600 0.173 0.000 1.132 179 S CA -0.224 58.031 58.200 0.092 0.000 1.046 179 S CB 0.842 64.083 63.200 0.068 0.000 1.004 179 S HN 0.643 nan 8.310 nan 0.000 0.483 180 Y N 2.617 122.954 120.300 0.061 0.000 2.341 180 Y HA 0.442 4.992 4.550 0.000 0.000 0.337 180 Y C 0.035 176.080 175.900 0.241 0.000 1.014 180 Y CA -0.605 57.589 58.100 0.158 0.000 1.111 180 Y CB 1.052 39.611 38.460 0.166 0.000 1.194 180 Y HN 0.498 nan 8.280 nan 0.000 0.462 181 T N 7.395 121.770 114.554 -0.299 0.000 2.747 181 T HA 0.130 4.481 4.350 0.000 0.000 0.301 181 T C -1.403 173.142 174.700 -0.259 0.000 0.952 181 T CA -0.022 61.958 62.100 -0.200 0.000 0.983 181 T CB -0.590 68.184 68.868 -0.157 0.000 0.930 181 T HN 0.444 nan 8.240 nan 0.000 0.494 182 Y N 4.244 124.514 120.300 -0.050 0.000 2.334 182 Y HA 0.406 4.956 4.550 0.000 0.000 0.336 182 Y C 0.531 176.467 175.900 0.061 0.000 0.960 182 Y CA -1.990 56.136 58.100 0.044 0.000 1.164 182 Y CB 0.268 38.912 38.460 0.307 0.000 1.155 182 Y HN 0.618 nan 8.280 nan 0.000 0.478 183 L N 6.683 127.647 121.223 -0.432 0.000 3.677 183 L HA -0.380 3.960 4.340 0.000 0.000 0.464 183 L C 1.182 177.939 176.870 -0.188 0.000 1.278 183 L CA 1.012 55.617 54.840 -0.393 0.000 0.806 183 L CB -1.621 40.101 42.059 -0.562 0.000 1.610 183 L HN 1.123 nan 8.230 nan 0.000 0.867 184 G N -2.542 106.174 108.800 -0.139 0.000 2.900 184 G HA2 -0.378 3.583 3.960 0.000 0.000 0.223 184 G HA3 -0.378 3.583 3.960 0.000 0.000 0.223 184 G C 0.538 175.376 174.900 -0.103 0.000 1.293 184 G CA 0.722 45.758 45.100 -0.106 0.000 0.792 184 G HN 0.939 nan 8.290 nan 0.000 0.527 185 K N 0.886 121.226 120.400 -0.099 0.000 2.230 185 K HA 0.721 5.041 4.320 0.000 0.000 0.253 185 K C 0.387 176.813 176.600 -0.291 0.000 1.008 185 K CA 0.988 57.146 56.287 -0.215 0.000 0.910 185 K CB 0.254 32.599 32.500 -0.259 0.000 0.994 185 K HN 1.067 nan 8.250 nan 0.000 0.495 186 Q N 0.436 119.952 119.800 -0.473 0.000 2.321 186 Q HA 0.563 4.904 4.340 0.000 0.000 0.270 186 Q C -1.733 173.975 176.000 -0.486 0.000 1.032 186 Q CA -0.667 54.946 55.803 -0.315 0.000 0.784 186 Q CB 1.235 29.881 28.738 -0.153 0.000 1.264 186 Q HN 0.677 nan 8.270 nan 0.000 0.448 187 Y N 3.265 123.623 120.300 0.096 0.000 2.485 187 Y HA 0.565 5.116 4.550 0.000 0.000 0.345 187 Y C -2.195 173.737 175.900 0.054 0.000 0.998 187 Y CA -2.250 55.903 58.100 0.089 0.000 1.059 187 Y CB 1.649 40.189 38.460 0.134 0.000 1.234 187 Y HN 0.537 nan 8.280 nan 0.000 0.461 188 P HA 0.467 nan 4.420 nan 0.000 0.279 188 P C -0.927 176.367 177.300 -0.010 0.000 1.252 188 P CA -0.173 62.968 63.100 0.067 0.000 0.811 188 P CB 1.935 33.671 31.700 0.060 0.000 1.035 189 I N 0.880 121.395 120.570 -0.090 0.000 2.619 189 I HA 0.437 4.607 4.170 0.000 0.000 0.292 189 I C -0.144 175.849 176.117 -0.207 0.000 1.100 189 I CA -0.438 60.744 61.300 -0.197 0.000 1.043 189 I CB 2.532 40.303 38.000 -0.383 0.000 1.239 189 I HN 0.385 nan 8.210 nan 0.000 0.420 190 T N 2.212 116.640 114.554 -0.210 0.000 2.923 190 T HA 0.686 5.036 4.350 0.000 0.000 0.311 190 T C -0.942 173.660 174.700 -0.164 0.000 1.183 190 T CA -1.075 60.836 62.100 -0.315 0.000 1.020 190 T CB 2.329 70.937 68.868 -0.434 0.000 1.165 190 T HN 0.456 nan 8.240 nan 0.000 0.482 191 R N 1.329 121.724 120.500 -0.174 0.000 2.574 191 R HA 0.677 5.017 4.340 0.000 0.000 0.288 191 R C -1.288 175.008 176.300 -0.006 0.000 1.004 191 R CA -0.827 55.263 56.100 -0.017 0.000 0.895 191 R CB 1.960 32.201 30.300 -0.098 0.000 1.191 191 R HN 0.679 nan 8.270 nan 0.000 0.444 192 V N 4.866 124.852 119.914 0.120 0.000 2.394 192 V HA 0.554 4.674 4.120 0.000 0.000 0.282 192 V C -0.348 175.847 176.094 0.169 0.000 1.031 192 V CA -0.579 61.752 62.300 0.053 0.000 0.881 192 V CB 0.942 32.720 31.823 -0.075 0.000 0.982 192 V HN 0.630 nan 8.190 nan 0.000 0.451 193 I N 5.945 126.602 120.570 0.146 0.000 2.418 193 I HA 0.458 4.628 4.170 0.000 0.000 0.287 193 I C -0.158 176.081 176.117 0.204 0.000 1.008 193 I CA -0.456 60.969 61.300 0.208 0.000 1.104 193 I CB 1.921 40.048 38.000 0.212 0.000 1.264 193 I HN 0.648 nan 8.210 nan 0.000 0.438 194 E N 6.355 126.665 120.200 0.182 0.000 2.089 194 E HA 0.203 4.553 4.350 0.000 0.000 0.284 194 E C -1.376 175.383 176.600 0.264 0.000 1.023 194 E CA -0.634 55.879 56.400 0.187 0.000 0.819 194 E CB 0.863 30.628 29.700 0.109 0.000 1.076 194 E HN 0.364 nan 8.360 nan 0.000 0.396 195 F N 6.320 126.352 119.950 0.137 0.000 2.424 195 F HA 0.384 4.911 4.527 0.000 0.000 0.356 195 F C -0.730 175.127 175.800 0.095 0.000 1.110 195 F CA -0.887 57.159 58.000 0.077 0.000 1.161 195 F CB 0.352 39.369 39.000 0.029 0.000 1.115 195 F HN 0.372 nan 8.300 nan 0.000 0.507 196 I N 5.197 125.555 120.570 -0.353 0.000 2.433 196 I HA 0.262 4.432 4.170 0.000 0.000 0.292 196 I C -0.324 175.446 176.117 -0.578 0.000 1.001 196 I CA -0.822 60.269 61.300 -0.349 0.000 1.119 196 I CB 2.176 40.096 38.000 -0.133 0.000 1.289 196 I HN 0.568 nan 8.210 nan 0.000 0.438 197 T N 5.078 119.361 114.554 -0.452 0.000 2.767 197 T HA 0.631 4.981 4.350 0.000 0.000 0.288 197 T C -0.410 174.188 174.700 -0.170 0.000 0.963 197 T CA -0.717 61.174 62.100 -0.348 0.000 1.019 197 T CB 0.844 69.574 68.868 -0.230 0.000 0.923 197 T HN 0.310 nan 8.240 nan 0.000 0.468 198 L N 2.897 124.046 121.223 -0.124 0.000 2.295 198 L HA 0.421 4.761 4.340 0.000 0.000 0.285 198 L C 0.594 177.437 176.870 -0.046 0.000 1.035 198 L CA -0.934 53.865 54.840 -0.069 0.000 0.806 198 L CB 1.168 43.197 42.059 -0.050 0.000 1.214 198 L HN 0.694 nan 8.230 nan 0.000 0.426 199 E N 2.921 123.099 120.200 -0.036 0.000 2.257 199 E HA 0.074 4.425 4.350 0.000 0.000 0.278 199 E C -0.607 175.981 176.600 -0.021 0.000 1.049 199 E CA -0.257 56.127 56.400 -0.026 0.000 0.876 199 E CB 0.694 30.381 29.700 -0.022 0.000 1.035 199 E HN 0.456 nan 8.360 nan 0.000 0.419 200 E N 2.911 123.100 120.200 -0.018 0.000 2.341 200 E HA -0.052 4.298 4.350 0.000 0.000 0.256 200 E C -0.251 176.337 176.600 -0.020 0.000 1.125 200 E CA -0.065 56.325 56.400 -0.017 0.000 0.939 200 E CB 0.172 29.862 29.700 -0.017 0.000 0.991 200 E HN 0.245 nan 8.360 nan 0.000 0.458 201 N N 2.489 121.178 118.700 -0.018 0.000 2.529 201 N HA 0.085 4.825 4.740 0.000 0.000 0.278 201 N C -0.542 174.948 175.510 -0.032 0.000 1.146 201 N CA -0.117 52.922 53.050 -0.019 0.000 0.980 201 N CB 0.735 39.217 38.487 -0.009 0.000 1.124 201 N HN 0.379 nan 8.380 nan 0.000 0.458 202 K N 3.082 123.457 120.400 -0.041 0.000 2.401 202 K HA 0.209 4.529 4.320 0.000 0.000 0.278 202 K C -2.102 174.433 176.600 -0.109 0.000 1.018 202 K CA -1.058 55.187 56.287 -0.070 0.000 0.981 202 K CB -0.497 31.968 32.500 -0.059 0.000 0.933 202 K HN 0.628 nan 8.250 nan 0.000 0.477 203 P HA 0.091 nan 4.420 nan 0.000 0.230 203 P C -0.638 176.369 177.300 -0.490 0.000 1.791 203 P CA -0.288 62.486 63.100 -0.544 0.000 1.020 203 P CB -0.914 30.299 31.700 -0.812 0.000 1.977 204 T N 2.328 116.803 114.554 -0.131 0.000 2.891 204 T HA -0.053 4.297 4.350 0.000 0.000 0.296 204 T C 0.595 175.360 174.700 0.108 0.000 1.025 204 T CA 0.462 62.553 62.100 -0.015 0.000 1.149 204 T CB 0.571 69.451 68.868 0.021 0.000 1.007 204 T HN 0.388 nan 8.240 nan 0.000 0.528 205 R N 4.483 125.025 120.500 0.069 0.000 2.664 205 R HA 0.401 4.741 4.340 0.000 0.000 0.286 205 R C -2.644 173.688 176.300 0.054 0.000 0.967 205 R CA -2.321 53.843 56.100 0.106 0.000 0.933 205 R CB 1.133 31.478 30.300 0.074 0.000 1.146 205 R HN 0.335 nan 8.270 nan 0.000 0.468 206 P HA 0.000 nan 4.420 nan 0.000 0.267 206 P C -0.849 176.446 177.300 -0.008 0.000 1.205 206 P CA -0.096 63.014 63.100 0.017 0.000 0.765 206 P CB 0.981 32.693 31.700 0.020 0.000 0.828 207 V N 5.803 125.702 119.914 -0.024 0.000 2.384 207 V HA 0.291 4.412 4.120 0.000 0.000 0.287 207 V C 0.692 176.747 176.094 -0.065 0.000 1.020 207 V CA -0.681 61.594 62.300 -0.042 0.000 0.850 207 V CB 1.392 33.195 31.823 -0.034 0.000 0.987 207 V HN 0.414 nan 8.190 nan 0.000 0.436 208 I N 4.977 125.492 120.570 -0.091 0.000 2.322 208 I HA 0.165 4.335 4.170 0.000 0.000 0.292 208 I C 0.949 177.004 176.117 -0.103 0.000 1.060 208 I CA 0.197 61.424 61.300 -0.122 0.000 1.309 208 I CB 1.579 39.473 38.000 -0.176 0.000 1.415 208 I HN 0.469 nan 8.210 nan 0.000 0.492 209 V N 4.879 124.740 119.914 -0.088 0.000 3.506 209 V HA 0.134 4.254 4.120 0.000 0.000 0.263 209 V C 0.579 176.631 176.094 -0.071 0.000 1.203 209 V CA 0.877 63.135 62.300 -0.070 0.000 1.133 209 V CB 0.434 32.226 31.823 -0.052 0.000 0.802 209 V HN 0.762 nan 8.190 nan 0.000 0.459 210 S N 0.305 115.954 115.700 -0.085 0.000 2.570 210 S HA 0.466 4.937 4.470 0.000 0.000 0.286 210 S C -3.057 171.492 174.600 -0.084 0.000 1.143 210 S CA -0.817 57.342 58.200 -0.069 0.000 0.921 210 S CB 2.141 65.318 63.200 -0.038 0.000 1.108 210 S HN 0.211 nan 8.310 nan 0.000 0.456 211 P HA 0.405 nan 4.420 nan 0.000 0.282 211 P C -0.786 176.444 177.300 -0.117 0.000 1.286 211 P CA -0.401 62.672 63.100 -0.045 0.000 0.777 211 P CB 0.610 32.328 31.700 0.032 0.000 1.184 212 A N 0.058 122.794 122.820 -0.141 0.000 3.176 212 A HA 0.349 4.669 4.320 0.000 0.000 0.265 212 A C -0.265 177.153 177.584 -0.278 0.000 0.936 212 A CA -0.443 51.486 52.037 -0.179 0.000 1.033 212 A CB -1.218 17.712 19.000 -0.118 0.000 1.158 212 A HN 0.514 nan 8.150 nan 0.000 0.485 213 N N 1.200 119.600 118.700 -0.500 0.000 2.671 213 N HA -0.178 4.562 4.740 0.000 0.000 0.261 213 N C -0.026 175.192 175.510 -0.486 0.000 1.053 213 N CA 1.770 54.234 53.050 -0.976 0.000 0.732 213 N CB -0.960 37.064 38.487 -0.772 0.000 0.887 213 N HN 0.942 nan 8.380 nan 0.000 0.546 214 E N -2.231 117.807 120.200 -0.271 0.000 2.370 214 E HA 0.735 5.086 4.350 0.000 0.000 0.259 214 E C -0.145 176.492 176.600 0.062 0.000 0.947 214 E CA -0.939 55.424 56.400 -0.060 0.000 0.809 214 E CB 1.475 31.149 29.700 -0.044 0.000 1.300 214 E HN 0.179 nan 8.360 nan 0.000 0.419 215 T N -1.863 112.735 114.554 0.073 0.000 2.932 215 T HA 0.641 4.991 4.350 0.000 0.000 0.289 215 T C -0.247 174.493 174.700 0.067 0.000 1.039 215 T CA -0.973 61.187 62.100 0.100 0.000 1.024 215 T CB 1.380 70.308 68.868 0.101 0.000 1.090 215 T HN 0.566 nan 8.240 nan 0.000 0.496 216 M N 1.660 121.299 119.600 0.064 0.000 2.224 216 M HA 0.367 4.847 4.480 0.000 0.000 0.281 216 M C -1.310 175.017 176.300 0.046 0.000 1.025 216 M CA -0.407 54.917 55.300 0.039 0.000 0.954 216 M CB 2.015 34.622 32.600 0.012 0.000 1.639 216 M HN 0.772 nan 8.290 nan 0.000 0.461 217 E N 3.651 123.885 120.200 0.056 0.000 2.166 217 E HA 0.356 4.706 4.350 0.000 0.000 0.279 217 E C -1.153 175.493 176.600 0.077 0.000 1.095 217 E CA -0.210 56.240 56.400 0.083 0.000 0.888 217 E CB 1.066 30.814 29.700 0.080 0.000 1.041 217 E HN 0.407 nan 8.360 nan 0.000 0.414 218 V N 3.386 123.367 119.914 0.112 0.000 2.735 218 V HA 0.188 4.308 4.120 0.000 0.000 0.310 218 V C -0.398 175.830 176.094 0.222 0.000 1.061 218 V CA -1.032 61.329 62.300 0.102 0.000 0.913 218 V CB 2.357 34.178 31.823 -0.002 0.000 1.005 218 V HN 0.587 nan 8.190 nan 0.000 0.428 219 D N 1.734 122.242 120.400 0.180 0.000 2.312 219 D HA 0.485 5.125 4.640 0.000 0.000 0.248 219 D C -0.332 176.125 176.300 0.261 0.000 1.086 219 D CA -0.400 53.729 54.000 0.215 0.000 0.948 219 D CB 1.279 42.157 40.800 0.130 0.000 1.162 219 D HN 0.368 nan 8.370 nan 0.000 0.446 220 L N 1.152 122.539 121.223 0.274 0.000 2.416 220 L HA 0.395 4.735 4.340 0.000 0.000 0.272 220 L C 1.296 178.255 176.870 0.150 0.000 1.161 220 L CA 0.893 55.890 54.840 0.262 0.000 0.845 220 L CB 0.218 42.408 42.059 0.218 0.000 1.119 220 L HN 0.680 nan 8.230 nan 0.000 0.464 221 G N 2.056 110.933 108.800 0.127 0.000 2.159 221 G HA2 -0.272 3.688 3.960 0.000 0.000 0.256 221 G HA3 -0.272 3.688 3.960 0.000 0.000 0.256 221 G C 0.253 175.188 174.900 0.058 0.000 0.977 221 G CA 0.441 45.586 45.100 0.075 0.000 0.652 221 G HN 1.047 nan 8.290 nan 0.000 0.531 222 S N -1.318 114.422 115.700 0.067 0.000 2.738 222 S HA 0.768 5.238 4.470 0.000 0.000 0.284 222 S C -0.172 174.437 174.600 0.014 0.000 1.146 222 S CA 0.001 58.223 58.200 0.037 0.000 0.997 222 S CB 2.074 65.297 63.200 0.039 0.000 1.081 222 S HN 0.756 nan 8.310 nan 0.000 0.553 223 Q N 0.218 120.011 119.800 -0.012 0.000 2.337 223 Q HA 0.708 5.048 4.340 0.000 0.000 0.270 223 Q C -1.157 174.800 176.000 -0.072 0.000 1.043 223 Q CA -0.832 54.945 55.803 -0.043 0.000 0.794 223 Q CB 1.204 29.919 28.738 -0.038 0.000 1.281 223 Q HN 0.850 nan 8.270 nan 0.000 0.446 224 I N -0.790 119.705 120.570 -0.125 0.000 3.074 224 I HA 0.548 4.718 4.170 0.000 0.000 0.310 224 I C -1.393 174.596 176.117 -0.213 0.000 1.153 224 I CA -1.133 60.075 61.300 -0.154 0.000 0.993 224 I CB 2.618 40.514 38.000 -0.173 0.000 1.237 224 I HN 0.528 nan 8.210 nan 0.000 0.443 225 Q N 3.188 122.873 119.800 -0.193 0.000 2.325 225 Q HA 0.585 4.925 4.340 0.000 0.000 0.270 225 Q C -1.553 174.310 176.000 -0.229 0.000 1.020 225 Q CA -0.653 55.024 55.803 -0.211 0.000 0.785 225 Q CB 2.943 31.611 28.738 -0.117 0.000 1.259 225 Q HN 0.545 nan 8.270 nan 0.000 0.452 226 L N 4.694 125.697 121.223 -0.366 0.000 2.262 226 L HA 0.507 4.847 4.340 0.000 0.000 0.288 226 L C -0.391 176.455 176.870 -0.040 0.000 1.035 226 L CA -0.470 54.171 54.840 -0.330 0.000 0.820 226 L CB 0.621 42.196 42.059 -0.806 0.000 1.204 226 L HN 0.491 nan 8.230 nan 0.000 0.424 227 I N 2.676 123.314 120.570 0.113 0.000 2.331 227 I HA 0.215 4.385 4.170 0.000 0.000 0.292 227 I C -0.097 176.161 176.117 0.235 0.000 0.998 227 I CA -0.295 61.113 61.300 0.180 0.000 1.267 227 I CB 1.924 39.966 38.000 0.071 0.000 1.386 227 I HN 0.580 nan 8.210 nan 0.000 0.476 228 c N 6.687 125.386 118.600 0.165 0.000 2.281 228 c HA 0.431 5.001 4.570 0.000 0.000 0.325 228 c C -0.065 173.947 174.090 -0.129 0.000 1.282 228 c CA -0.419 55.848 56.329 -0.103 0.000 1.640 228 c CB 0.068 42.272 42.510 -0.510 0.000 2.288 228 c HN 0.738 nan 8.230 nan 0.000 0.507 229 N N 4.533 123.163 118.700 -0.117 0.000 2.511 229 N HA 0.530 5.270 4.740 0.000 0.000 0.249 229 N C -0.993 174.453 175.510 -0.108 0.000 0.971 229 N CA -0.104 52.883 53.050 -0.105 0.000 0.938 229 N CB 1.420 39.866 38.487 -0.067 0.000 1.131 229 N HN 0.505 nan 8.380 nan 0.000 0.505 230 V N 2.108 121.959 119.914 -0.106 0.000 2.581 230 V HA 0.527 4.648 4.120 0.000 0.000 0.303 230 V C 0.268 176.329 176.094 -0.056 0.000 1.041 230 V CA -0.619 61.629 62.300 -0.086 0.000 0.907 230 V CB 1.922 33.694 31.823 -0.084 0.000 0.994 230 V HN 0.537 nan 8.190 nan 0.000 0.442 231 T N 3.160 117.688 114.554 -0.043 0.000 2.779 231 T HA 0.806 5.156 4.350 0.000 0.000 0.280 231 T C 0.288 174.980 174.700 -0.014 0.000 0.987 231 T CA 0.183 62.267 62.100 -0.026 0.000 0.966 231 T CB 1.340 70.193 68.868 -0.024 0.000 0.933 231 T HN 1.286 nan 8.240 nan 0.000 0.442 232 G N 2.263 111.060 108.800 -0.005 0.000 2.323 232 G HA2 0.361 4.321 3.960 0.000 0.000 0.291 232 G HA3 0.361 4.321 3.960 0.000 0.000 0.291 232 G C -1.807 173.100 174.900 0.010 0.000 1.278 232 G CA -0.994 44.111 45.100 0.007 0.000 0.860 232 G HN 0.529 nan 8.290 nan 0.000 0.504 233 Q N -0.042 119.768 119.800 0.018 0.000 2.392 233 Q HA 0.476 4.816 4.340 0.000 0.000 0.262 233 Q C 1.578 177.583 176.000 0.009 0.000 1.003 233 Q CA -0.168 55.644 55.803 0.015 0.000 0.888 233 Q CB 1.206 29.955 28.738 0.018 0.000 1.260 233 Q HN 0.433 nan 8.270 nan 0.000 0.435 234 L N 0.749 121.977 121.223 0.009 0.000 2.349 234 L HA -0.192 4.148 4.340 0.000 0.000 0.220 234 L C 1.582 178.453 176.870 0.002 0.000 1.130 234 L CA 1.203 56.048 54.840 0.009 0.000 0.791 234 L CB -0.442 41.625 42.059 0.013 0.000 0.918 234 L HN 0.704 nan 8.230 nan 0.000 0.444 235 S N -2.709 112.989 115.700 -0.003 0.000 2.603 235 S HA 0.034 4.505 4.470 0.000 0.000 0.220 235 S C 0.480 175.070 174.600 -0.016 0.000 0.967 235 S CA -0.358 57.833 58.200 -0.014 0.000 0.920 235 S CB -0.393 62.796 63.200 -0.017 0.000 0.773 235 S HN 0.232 nan 8.310 nan 0.000 0.529 236 D N 1.929 122.327 120.400 -0.003 0.000 2.341 236 D HA 0.327 4.967 4.640 0.000 0.000 0.245 236 D C -0.073 176.239 176.300 0.019 0.000 1.106 236 D CA -0.162 53.842 54.000 0.007 0.000 0.905 236 D CB 0.855 41.665 40.800 0.017 0.000 1.202 236 D HN 0.266 nan 8.370 nan 0.000 0.426 237 I N 1.400 121.995 120.570 0.042 0.000 2.301 237 I HA 0.348 4.518 4.170 0.000 0.000 0.292 237 I C 0.176 176.416 176.117 0.205 0.000 1.046 237 I CA -0.405 60.947 61.300 0.085 0.000 1.282 237 I CB 0.907 38.945 38.000 0.064 0.000 1.409 237 I HN 0.197 nan 8.210 nan 0.000 0.484 238 A N 7.567 130.523 122.820 0.226 0.000 2.330 238 A HA 0.852 5.172 4.320 0.000 0.000 0.313 238 A C -1.150 176.681 177.584 0.412 0.000 1.124 238 A CA -0.386 51.777 52.037 0.210 0.000 0.774 238 A CB 0.914 19.953 19.000 0.064 0.000 1.198 238 A HN 0.684 nan 8.150 nan 0.000 0.465 239 Y N -1.610 118.733 120.300 0.072 0.000 2.624 239 Y HA 0.715 5.266 4.550 0.000 0.000 0.334 239 Y C -1.429 174.504 175.900 0.054 0.000 1.155 239 Y CA -2.291 55.908 58.100 0.165 0.000 1.046 239 Y CB 0.348 38.969 38.460 0.267 0.000 1.316 239 Y HN 0.619 nan 8.280 nan 0.000 0.457 240 W N 2.111 123.533 121.300 0.202 0.000 2.359 240 W HA 0.771 5.431 4.660 0.000 0.000 0.344 240 W C -0.539 176.129 176.519 0.249 0.000 1.170 240 W CA -0.543 56.891 57.345 0.148 0.000 1.296 240 W CB 1.632 31.163 29.460 0.117 0.000 1.197 240 W HN 0.289 nan 8.180 nan 0.000 0.618 241 K N 1.661 122.429 120.400 0.612 0.000 2.525 241 K HA 0.201 4.522 4.320 0.000 0.000 0.254 241 K C -2.048 174.840 176.600 0.481 0.000 0.934 241 K CA -0.867 55.706 56.287 0.477 0.000 0.802 241 K CB 2.497 35.224 32.500 0.379 0.000 1.295 241 K HN 0.525 nan 8.250 nan 0.000 0.433 242 W N 3.467 124.859 121.300 0.154 0.000 2.683 242 W HA 0.232 4.892 4.660 0.000 0.000 0.329 242 W C 0.099 176.575 176.519 -0.072 0.000 1.037 242 W CA -0.265 57.045 57.345 -0.059 0.000 1.232 242 W CB 0.900 30.239 29.460 -0.201 0.000 1.390 242 W HN 0.858 nan 8.180 nan 0.000 0.465 243 N N 4.298 122.511 118.700 -0.811 0.000 2.725 243 N HA -0.190 4.551 4.740 0.000 0.000 0.251 243 N C 0.853 176.142 175.510 -0.369 0.000 1.031 243 N CA 2.193 54.728 53.050 -0.859 0.000 0.720 243 N CB -1.015 36.677 38.487 -1.325 0.000 0.930 243 N HN 1.493 nan 8.380 nan 0.000 0.543 244 G N -1.554 107.135 108.800 -0.184 0.000 2.212 244 G HA2 -0.299 3.662 3.960 0.000 0.000 0.267 244 G HA3 -0.299 3.662 3.960 0.000 0.000 0.267 244 G C 0.039 174.931 174.900 -0.013 0.000 1.002 244 G CA 0.782 45.840 45.100 -0.071 0.000 0.729 244 G HN 0.799 nan 8.290 nan 0.000 0.517 245 S N -1.452 114.275 115.700 0.045 0.000 2.600 245 S HA 0.771 5.241 4.470 0.000 0.000 0.300 245 S C 0.201 174.924 174.600 0.206 0.000 1.087 245 S CA -0.256 58.010 58.200 0.111 0.000 0.965 245 S CB 2.628 65.903 63.200 0.125 0.000 1.089 245 S HN 1.395 nan 8.310 nan 0.000 0.496 246 V N -0.216 119.818 119.914 0.201 0.000 2.716 246 V HA 0.578 4.698 4.120 0.000 0.000 0.304 246 V C -0.214 176.024 176.094 0.240 0.000 1.053 246 V CA -0.987 61.469 62.300 0.260 0.000 0.984 246 V CB 0.394 32.351 31.823 0.224 0.000 1.021 246 V HN 0.708 nan 8.190 nan 0.000 0.467 247 I N 3.132 123.861 120.570 0.266 0.000 2.505 247 I HA 0.247 4.417 4.170 0.000 0.000 0.287 247 I C 0.436 176.649 176.117 0.159 0.000 1.104 247 I CA 0.486 61.907 61.300 0.202 0.000 1.387 247 I CB -0.573 37.533 38.000 0.177 0.000 1.404 247 I HN 0.742 nan 8.210 nan 0.000 0.528 248 D N 5.562 126.039 120.400 0.128 0.000 2.225 248 D HA 0.055 4.695 4.640 0.000 0.000 0.249 248 D C 1.044 177.393 176.300 0.082 0.000 1.052 248 D CA -0.361 53.699 54.000 0.101 0.000 0.909 248 D CB 2.028 42.881 40.800 0.088 0.000 1.186 248 D HN 0.547 nan 8.370 nan 0.000 0.431 249 E N 1.522 121.766 120.200 0.074 0.000 2.209 249 E HA -0.230 4.120 4.350 0.000 0.000 0.196 249 E C 1.124 177.753 176.600 0.048 0.000 0.993 249 E CA 1.370 57.806 56.400 0.060 0.000 0.819 249 E CB 0.093 29.826 29.700 0.056 0.000 0.745 249 E HN 0.638 nan 8.360 nan 0.000 0.477 250 D N 0.721 121.150 120.400 0.049 0.000 2.371 250 D HA -0.076 4.564 4.640 0.000 0.000 0.234 250 D C 0.329 176.655 176.300 0.044 0.000 1.049 250 D CA 0.426 54.451 54.000 0.042 0.000 0.907 250 D CB -0.236 40.589 40.800 0.041 0.000 0.891 250 D HN 0.041 nan 8.370 nan 0.000 0.531 251 D N 0.311 120.740 120.400 0.049 0.000 2.365 251 D HA 0.113 4.754 4.640 0.000 0.000 0.237 251 D C -1.371 174.951 176.300 0.035 0.000 1.190 251 D CA -1.887 52.143 54.000 0.050 0.000 0.867 251 D CB 1.962 42.798 40.800 0.060 0.000 1.050 251 D HN 0.134 nan 8.370 nan 0.000 0.491 252 P HA -0.060 nan 4.420 nan 0.000 0.242 252 P C 0.843 178.155 177.300 0.021 0.000 1.197 252 P CA 0.282 63.395 63.100 0.022 0.000 0.765 252 P CB 0.793 32.505 31.700 0.019 0.000 0.936 253 V N -1.526 118.408 119.914 0.033 0.000 3.497 253 V HA 0.263 4.383 4.120 0.000 0.000 0.272 253 V C 0.255 176.351 176.094 0.004 0.000 1.474 253 V CA 0.071 62.396 62.300 0.041 0.000 1.025 253 V CB 0.320 32.202 31.823 0.099 0.000 0.820 253 V HN -0.123 nan 8.190 nan 0.000 0.437 254 L N 1.715 122.932 121.223 -0.010 0.000 2.342 254 L HA 0.807 5.147 4.340 0.000 0.000 0.276 254 L C 0.028 176.863 176.870 -0.059 0.000 0.997 254 L CA -0.080 54.709 54.840 -0.086 0.000 0.838 254 L CB 1.433 43.437 42.059 -0.091 0.000 1.224 254 L HN 0.236 nan 8.230 nan 0.000 0.416 255 G N 2.488 111.233 108.800 -0.091 0.000 2.643 255 G HA2 0.608 4.568 3.960 0.000 0.000 0.305 255 G HA3 0.608 4.568 3.960 0.000 0.000 0.305 255 G C -1.109 173.739 174.900 -0.086 0.000 1.387 255 G CA -0.327 44.742 45.100 -0.053 0.000 0.982 255 G HN 0.607 nan 8.290 nan 0.000 0.501 256 E N 1.546 121.712 120.200 -0.057 0.000 2.221 256 E HA 0.661 5.011 4.350 0.000 0.000 0.268 256 E C -1.425 175.094 176.600 -0.135 0.000 0.933 256 E CA -0.956 55.375 56.400 -0.116 0.000 0.809 256 E CB 2.592 32.230 29.700 -0.104 0.000 1.190 256 E HN 0.256 nan 8.360 nan 0.000 0.406 257 D N 0.652 120.933 120.400 -0.198 0.000 2.601 257 D HA 0.308 4.948 4.640 0.000 0.000 0.230 257 D C -1.290 174.885 176.300 -0.208 0.000 1.106 257 D CA -0.424 53.523 54.000 -0.087 0.000 0.873 257 D CB 1.609 42.447 40.800 0.063 0.000 1.515 257 D HN 0.399 nan 8.370 nan 0.000 0.468 258 Y N 0.480 120.876 120.300 0.162 0.000 2.425 258 Y HA 0.456 5.006 4.550 0.000 0.000 0.344 258 Y C -0.547 175.477 175.900 0.207 0.000 0.969 258 Y CA -1.116 57.060 58.100 0.126 0.000 1.052 258 Y CB 1.666 40.178 38.460 0.087 0.000 1.215 258 Y HN 0.269 nan 8.280 nan 0.000 0.451 259 Y N -1.008 119.398 120.300 0.177 0.000 2.436 259 Y HA 0.811 5.361 4.550 0.000 0.000 0.327 259 Y C -1.400 174.550 175.900 0.083 0.000 1.138 259 Y CA -1.142 57.022 58.100 0.107 0.000 1.042 259 Y CB 1.175 39.677 38.460 0.070 0.000 1.302 259 Y HN 0.433 nan 8.280 nan 0.000 0.439 260 S N 2.452 118.258 115.700 0.177 0.000 2.568 260 S HA 0.833 5.303 4.470 0.000 0.000 0.302 260 S C -1.198 173.476 174.600 0.124 0.000 1.082 260 S CA -0.902 57.348 58.200 0.084 0.000 1.009 260 S CB 2.098 65.330 63.200 0.053 0.000 1.069 260 S HN 0.595 nan 8.310 nan 0.000 0.500 261 V N 1.844 121.807 119.914 0.082 0.000 2.483 261 V HA 0.370 4.491 4.120 0.000 0.000 0.297 261 V C -0.028 176.093 176.094 0.046 0.000 1.027 261 V CA -0.765 61.582 62.300 0.079 0.000 0.855 261 V CB 1.510 33.388 31.823 0.091 0.000 0.995 261 V HN 0.921 nan 8.190 nan 0.000 0.424 262 E N 4.083 124.307 120.200 0.040 0.000 2.360 262 E HA 0.076 4.426 4.350 0.000 0.000 0.269 262 E C -0.062 176.552 176.600 0.023 0.000 1.022 262 E CA -0.383 56.033 56.400 0.027 0.000 0.887 262 E CB 0.627 30.341 29.700 0.024 0.000 0.990 262 E HN 0.675 nan 8.360 nan 0.000 0.426 263 N N 6.066 124.777 118.700 0.017 0.000 2.401 263 N HA 0.066 4.807 4.740 0.000 0.000 0.255 263 N C -1.767 173.750 175.510 0.012 0.000 1.110 263 N CA -1.840 51.218 53.050 0.013 0.000 0.949 263 N CB 1.196 39.688 38.487 0.009 0.000 1.110 263 N HN 0.404 nan 8.380 nan 0.000 0.490 264 P HA -0.053 nan 4.420 nan 0.000 0.228 264 P C 0.369 177.674 177.300 0.007 0.000 1.151 264 P CA 0.690 63.796 63.100 0.010 0.000 0.770 264 P CB 0.450 32.156 31.700 0.010 0.000 0.786 265 A N -0.995 121.829 122.820 0.006 0.000 2.013 265 A HA 0.139 4.459 4.320 0.000 0.000 0.204 265 A C 0.970 178.556 177.584 0.004 0.000 1.262 265 A CA 0.383 52.422 52.037 0.004 0.000 0.800 265 A CB -0.115 18.887 19.000 0.003 0.000 0.909 265 A HN 0.179 nan 8.150 nan 0.000 0.472 266 N N -0.086 118.617 118.700 0.005 0.000 2.594 266 N HA 0.119 4.859 4.740 0.000 0.000 0.280 266 N C 0.307 175.821 175.510 0.006 0.000 1.156 266 N CA -0.031 53.021 53.050 0.004 0.000 0.831 266 N CB 1.228 39.716 38.487 0.002 0.000 1.379 266 N HN 0.325 nan 8.380 nan 0.000 0.536 267 K N 1.933 122.337 120.400 0.007 0.000 2.281 267 K HA -0.036 4.285 4.320 0.000 0.000 0.203 267 K C 0.805 177.411 176.600 0.010 0.000 1.046 267 K CA 0.691 56.984 56.287 0.009 0.000 0.938 267 K CB 0.197 32.703 32.500 0.010 0.000 0.737 267 K HN 0.219 nan 8.250 nan 0.000 0.458 268 R N 1.029 121.535 120.500 0.010 0.000 2.189 268 R HA 0.047 4.388 4.340 0.000 0.000 0.218 268 R C 0.587 176.893 176.300 0.010 0.000 1.074 268 R CA 0.703 56.810 56.100 0.013 0.000 0.991 268 R CB -0.106 30.201 30.300 0.012 0.000 0.883 268 R HN 0.263 nan 8.270 nan 0.000 0.457 269 R N 0.860 121.364 120.500 0.006 0.000 2.983 269 R HA 0.298 4.638 4.340 0.000 0.000 0.300 269 R C -0.605 175.696 176.300 0.002 0.000 1.367 269 R CA -0.073 56.028 56.100 0.002 0.000 1.564 269 R CB 1.168 31.468 30.300 -0.001 0.000 1.314 269 R HN -0.062 nan 8.270 nan 0.000 0.622 270 S N 0.238 115.940 115.700 0.004 0.000 2.713 270 S HA 0.368 4.838 4.470 0.000 0.000 0.283 270 S C 0.360 174.958 174.600 -0.003 0.000 1.161 270 S CA -0.599 57.605 58.200 0.005 0.000 0.999 270 S CB 1.727 64.933 63.200 0.011 0.000 1.039 270 S HN 0.409 nan 8.310 nan 0.000 0.548 271 T N 0.284 114.836 114.554 -0.003 0.000 2.829 271 T HA 0.684 5.034 4.350 0.000 0.000 0.282 271 T C -0.657 174.021 174.700 -0.037 0.000 0.990 271 T CA -0.772 61.315 62.100 -0.022 0.000 1.028 271 T CB 0.033 68.888 68.868 -0.021 0.000 0.951 271 T HN 0.383 nan 8.240 nan 0.000 0.460 272 L N 3.343 124.529 121.223 -0.062 0.000 2.349 272 L HA 0.577 4.917 4.340 0.000 0.000 0.278 272 L C -1.017 175.762 176.870 -0.152 0.000 0.996 272 L CA -1.112 53.684 54.840 -0.074 0.000 0.825 272 L CB 1.445 43.489 42.059 -0.025 0.000 1.243 272 L HN 0.549 nan 8.230 nan 0.000 0.412 273 I N 2.132 122.524 120.570 -0.297 0.000 2.441 273 I HA 0.433 4.603 4.170 0.000 0.000 0.295 273 I C 0.043 175.969 176.117 -0.320 0.000 0.994 273 I CA 0.100 61.141 61.300 -0.432 0.000 1.144 273 I CB 2.235 39.680 38.000 -0.926 0.000 1.314 273 I HN 0.459 nan 8.210 nan 0.000 0.445 274 T N 5.211 119.660 114.554 -0.176 0.000 2.930 274 T HA 0.463 4.813 4.350 0.000 0.000 0.313 274 T C -0.479 174.295 174.700 0.123 0.000 1.019 274 T CA -0.473 61.566 62.100 -0.103 0.000 1.004 274 T CB 0.929 69.722 68.868 -0.124 0.000 0.987 274 T HN 0.146 nan 8.240 nan 0.000 0.456 275 V N 4.400 124.349 119.914 0.059 0.000 2.439 275 V HA 0.456 4.576 4.120 0.000 0.000 0.282 275 V C -0.188 175.879 176.094 -0.045 0.000 1.039 275 V CA -0.879 61.471 62.300 0.083 0.000 0.913 275 V CB 1.419 33.284 31.823 0.070 0.000 0.983 275 V HN 0.657 nan 8.190 nan 0.000 0.460 276 L N 6.142 127.208 121.223 -0.262 0.000 2.265 276 L HA 0.507 4.847 4.340 0.000 0.000 0.289 276 L C -0.011 176.587 176.870 -0.454 0.000 1.033 276 L CA 0.054 54.570 54.840 -0.540 0.000 0.814 276 L CB 0.920 42.233 42.059 -1.243 0.000 1.203 276 L HN 0.590 nan 8.230 nan 0.000 0.423 277 N N 7.191 125.705 118.700 -0.311 0.000 2.439 277 N HA 0.319 5.060 4.740 0.000 0.000 0.249 277 N C -0.751 174.593 175.510 -0.276 0.000 1.003 277 N CA -0.189 52.712 53.050 -0.247 0.000 0.942 277 N CB 1.523 39.924 38.487 -0.143 0.000 1.115 277 N HN 0.564 nan 8.380 nan 0.000 0.505 278 I N 1.976 122.352 120.570 -0.322 0.000 2.287 278 I HA 0.038 4.209 4.170 0.000 0.000 0.290 278 I C 1.439 177.473 176.117 -0.138 0.000 1.069 278 I CA -0.191 60.933 61.300 -0.293 0.000 1.237 278 I CB 0.708 38.450 38.000 -0.431 0.000 1.418 278 I HN 0.400 nan 8.210 nan 0.000 0.481 279 S N 4.050 119.703 115.700 -0.077 0.000 2.374 279 S HA -0.197 4.273 4.470 0.000 0.000 0.227 279 S C 0.689 175.284 174.600 -0.008 0.000 1.037 279 S CA 1.423 59.601 58.200 -0.035 0.000 1.024 279 S CB -0.141 63.050 63.200 -0.015 0.000 0.861 279 S HN 0.768 nan 8.310 nan 0.000 0.456 280 E N -0.495 119.724 120.200 0.032 0.000 2.347 280 E HA 0.260 4.611 4.350 0.000 0.000 0.285 280 E C -1.534 175.145 176.600 0.132 0.000 0.925 280 E CA -0.575 55.857 56.400 0.054 0.000 0.779 280 E CB 0.875 30.596 29.700 0.035 0.000 1.233 280 E HN -0.080 nan 8.360 nan 0.000 0.414 281 I N 3.881 124.527 120.570 0.125 0.000 2.505 281 I HA 0.081 4.252 4.170 0.000 0.000 0.287 281 I C 0.355 176.534 176.117 0.104 0.000 1.104 281 I CA 0.685 62.106 61.300 0.202 0.000 1.387 281 I CB -0.004 38.087 38.000 0.152 0.000 1.404 281 I HN 0.591 nan 8.210 nan 0.000 0.528 282 E N 3.770 123.886 120.200 -0.141 0.000 2.222 282 E HA 0.332 4.682 4.350 0.000 0.000 0.267 282 E C 0.727 177.244 176.600 -0.139 0.000 0.963 282 E CA -0.677 55.541 56.400 -0.304 0.000 0.837 282 E CB 1.342 30.632 29.700 -0.683 0.000 1.183 282 E HN 0.415 nan 8.360 nan 0.000 0.403 283 S N 1.105 116.807 115.700 0.004 0.000 2.374 283 S HA -0.242 4.229 4.470 0.000 0.000 0.227 283 S C 1.846 176.563 174.600 0.195 0.000 1.037 283 S CA 1.723 60.029 58.200 0.177 0.000 1.024 283 S CB -0.321 62.937 63.200 0.097 0.000 0.861 283 S HN 0.530 nan 8.310 nan 0.000 0.456 284 R N 0.531 121.026 120.500 -0.009 0.000 2.127 284 R HA -0.112 4.228 4.340 0.000 0.000 0.238 284 R C 1.440 177.959 176.300 0.365 0.000 1.134 284 R CA 1.576 57.758 56.100 0.136 0.000 0.975 284 R CB -0.952 29.373 30.300 0.040 0.000 0.865 284 R HN 0.342 nan 8.270 nan 0.000 0.447 285 F N 0.907 120.907 119.950 0.082 0.000 2.333 285 F HA -0.062 4.465 4.527 0.000 0.000 0.300 285 F C 1.520 177.320 175.800 0.001 0.000 1.083 285 F CA 0.195 58.156 58.000 -0.064 0.000 1.395 285 F CB -0.835 38.033 39.000 -0.220 0.000 1.056 285 F HN -0.051 nan 8.300 nan 0.000 0.529 286 Y N -0.258 120.167 120.300 0.208 0.000 2.544 286 Y HA 0.030 4.581 4.550 0.000 0.000 0.286 286 Y C 1.979 177.905 175.900 0.044 0.000 1.141 286 Y CA 0.336 58.459 58.100 0.039 0.000 1.299 286 Y CB -0.497 37.846 38.460 -0.196 0.000 1.030 286 Y HN -0.023 nan 8.280 nan 0.000 0.543 287 K N -0.572 119.961 120.400 0.221 0.000 2.296 287 K HA 0.009 4.329 4.320 0.000 0.000 0.200 287 K C -0.407 175.855 176.600 -0.564 0.000 1.048 287 K CA 0.890 57.110 56.287 -0.112 0.000 0.966 287 K CB 0.016 32.475 32.500 -0.068 0.000 0.754 287 K HN 0.365 nan 8.250 nan 0.000 0.466 288 H N -1.248 117.860 119.070 0.064 0.000 2.996 288 H HA 0.208 4.764 4.556 0.000 0.000 0.368 288 H C -2.711 172.534 175.328 -0.137 0.000 1.185 288 H CA -1.963 53.962 56.048 -0.205 0.000 1.160 288 H CB 2.098 31.456 29.762 -0.673 0.000 1.820 288 H HN -0.124 nan 8.280 nan 0.000 0.547 289 P HA 0.119 nan 4.420 nan 0.000 0.277 289 P C -0.900 176.419 177.300 0.032 0.000 1.240 289 P CA -0.296 62.804 63.100 0.000 0.000 0.798 289 P CB 1.006 32.613 31.700 -0.155 0.000 0.979 290 F N 0.517 120.650 119.950 0.306 0.000 2.411 290 F HA 0.240 4.767 4.527 0.000 0.000 0.355 290 F C 1.073 177.188 175.800 0.525 0.000 1.117 290 F CA 0.433 58.659 58.000 0.377 0.000 1.139 290 F CB 0.610 39.642 39.000 0.053 0.000 1.120 290 F HN 0.083 nan 8.300 nan 0.000 0.493 291 T N 2.726 117.645 114.554 0.608 0.000 2.824 291 T HA 0.307 4.657 4.350 0.000 0.000 0.280 291 T C -0.802 173.975 174.700 0.128 0.000 0.995 291 T CA -0.602 61.690 62.100 0.319 0.000 1.009 291 T CB 1.316 70.263 68.868 0.132 0.000 0.955 291 T HN 0.695 nan 8.240 nan 0.000 0.452 292 c N 4.672 123.031 118.600 -0.402 0.000 2.303 292 c HA 0.774 5.344 4.570 0.000 0.000 0.326 292 c C -0.958 172.710 174.090 -0.702 0.000 1.285 292 c CA -0.912 54.925 56.329 -0.820 0.000 1.675 292 c CB -1.450 40.315 42.510 -1.243 0.000 2.289 292 c HN 0.827 nan 8.230 nan 0.000 0.512 293 F N 4.089 123.661 119.950 -0.630 0.000 2.469 293 F HA 0.683 5.210 4.527 0.000 0.000 0.332 293 F C 0.542 176.124 175.800 -0.364 0.000 1.103 293 F CA -0.157 57.527 58.000 -0.527 0.000 0.979 293 F CB 1.793 40.343 39.000 -0.750 0.000 1.137 293 F HN 0.801 nan 8.300 nan 0.000 0.463 294 A N 4.292 127.120 122.820 0.014 0.000 2.374 294 A HA 0.857 5.177 4.320 0.000 0.000 0.305 294 A C -1.092 176.564 177.584 0.120 0.000 1.053 294 A CA -0.681 51.391 52.037 0.057 0.000 0.726 294 A CB 1.537 20.520 19.000 -0.028 0.000 1.229 294 A HN 0.808 nan 8.150 nan 0.000 0.431 295 K N 0.637 121.118 120.400 0.135 0.000 2.578 295 K HA 0.767 5.088 4.320 0.000 0.000 0.287 295 K C -1.116 175.515 176.600 0.052 0.000 1.010 295 K CA -0.722 55.629 56.287 0.107 0.000 0.889 295 K CB 1.578 34.165 32.500 0.144 0.000 1.514 295 K HN 0.840 nan 8.250 nan 0.000 0.424 296 N N -1.392 117.316 118.700 0.013 0.000 3.441 296 N HA 0.144 4.884 4.740 0.000 0.000 0.313 296 N C 0.001 175.446 175.510 -0.108 0.000 1.526 296 N CA -0.380 52.634 53.050 -0.060 0.000 0.871 296 N CB 0.134 38.567 38.487 -0.090 0.000 1.779 296 N HN 0.471 nan 8.380 nan 0.000 0.529 297 T N -0.673 113.742 114.554 -0.232 0.000 2.803 297 T HA -0.117 4.234 4.350 0.000 0.000 0.269 297 T C 1.032 175.635 174.700 -0.162 0.000 1.052 297 T CA 2.015 63.978 62.100 -0.228 0.000 1.136 297 T CB -0.693 67.994 68.868 -0.302 0.000 0.864 297 T HN 0.514 nan 8.240 nan 0.000 0.467 298 H N 0.461 119.536 119.070 0.009 0.000 2.284 298 H HA 0.384 4.940 4.556 0.000 0.000 0.304 298 H C 1.467 176.804 175.328 0.014 0.000 1.069 298 H CA 0.480 56.533 56.048 0.009 0.000 1.327 298 H CB 0.058 29.824 29.762 0.006 0.000 1.387 298 H HN 0.467 nan 8.280 nan 0.000 0.498 299 G N -0.430 108.452 108.800 0.136 0.000 2.550 299 G HA2 0.444 4.404 3.960 0.000 0.000 0.293 299 G HA3 0.444 4.404 3.960 0.000 0.000 0.293 299 G C -1.364 173.587 174.900 0.084 0.000 1.402 299 G CA -0.507 44.649 45.100 0.092 0.000 0.784 299 G HN 0.312 nan 8.290 nan 0.000 0.482 300 I N -2.281 118.343 120.570 0.090 0.000 2.982 300 I HA 0.926 5.096 4.170 0.000 0.000 0.312 300 I C -1.466 174.701 176.117 0.084 0.000 1.041 300 I CA -0.919 60.452 61.300 0.119 0.000 1.053 300 I CB 2.560 40.673 38.000 0.188 0.000 1.248 300 I HN 0.386 nan 8.210 nan 0.000 0.471 301 D N 1.908 122.345 120.400 0.062 0.000 2.934 301 D HA 0.764 5.404 4.640 0.000 0.000 0.230 301 D C -1.546 174.648 176.300 -0.175 0.000 1.204 301 D CA -0.201 53.777 54.000 -0.037 0.000 0.873 301 D CB 2.374 43.144 40.800 -0.051 0.000 1.645 301 D HN 1.012 nan 8.370 nan 0.000 0.502 302 A N 1.344 124.004 122.820 -0.266 0.000 2.435 302 A HA 0.965 5.285 4.320 0.000 0.000 0.304 302 A C -1.324 176.059 177.584 -0.336 0.000 1.064 302 A CA -0.167 51.553 52.037 -0.529 0.000 0.727 302 A CB 1.732 20.290 19.000 -0.736 0.000 1.284 302 A HN 0.826 nan 8.150 nan 0.000 0.415 303 A N 0.564 123.172 122.820 -0.353 0.000 2.594 303 A HA 0.847 5.167 4.320 0.000 0.000 0.295 303 A C -1.126 176.382 177.584 -0.127 0.000 1.071 303 A CA -0.401 51.488 52.037 -0.247 0.000 0.685 303 A CB 0.888 19.739 19.000 -0.249 0.000 1.285 303 A HN 2.090 nan 8.150 nan 0.000 0.405 304 Y N -1.053 119.218 120.300 -0.048 0.000 2.705 304 Y HA 0.897 5.447 4.550 0.000 0.000 0.332 304 Y C -1.092 174.894 175.900 0.142 0.000 1.157 304 Y CA -1.864 56.286 58.100 0.085 0.000 1.091 304 Y CB 1.211 39.712 38.460 0.068 0.000 1.301 304 Y HN 0.522 nan 8.280 nan 0.000 0.488 305 I N 1.963 122.853 120.570 0.533 0.000 2.512 305 I HA 0.237 4.408 4.170 0.000 0.000 0.287 305 I C -1.395 174.975 176.117 0.421 0.000 1.069 305 I CA -0.735 60.787 61.300 0.371 0.000 1.056 305 I CB 2.161 40.312 38.000 0.252 0.000 1.229 305 I HN 0.604 nan 8.210 nan 0.000 0.429 306 Q N 7.205 127.217 119.800 0.353 0.000 2.368 306 Q HA 0.488 4.828 4.340 0.000 0.000 0.256 306 Q C -1.363 174.726 176.000 0.150 0.000 0.980 306 Q CA -0.261 55.684 55.803 0.236 0.000 0.887 306 Q CB 1.067 29.935 28.738 0.216 0.000 1.221 306 Q HN 0.568 nan 8.270 nan 0.000 0.458 307 L N 5.716 127.001 121.223 0.102 0.000 2.426 307 L HA 0.399 4.739 4.340 0.000 0.000 0.271 307 L C 0.332 177.230 176.870 0.047 0.000 1.169 307 L CA -0.351 54.479 54.840 -0.017 0.000 0.836 307 L CB 0.115 42.030 42.059 -0.240 0.000 1.112 307 L HN 0.691 nan 8.230 nan 0.000 0.465 308 I N -1.173 119.460 120.570 0.104 0.000 2.994 308 I HA 0.426 4.596 4.170 0.000 0.000 0.306 308 I C -1.201 175.028 176.117 0.188 0.000 1.195 308 I CA -1.095 60.307 61.300 0.171 0.000 1.001 308 I CB 1.918 40.002 38.000 0.140 0.000 1.244 308 I HN 0.244 nan 8.210 nan 0.000 0.437 309 Y N 2.922 123.354 120.300 0.220 0.000 2.346 309 Y HA 0.379 4.929 4.550 0.000 0.000 0.330 309 Y C -1.987 173.961 175.900 0.081 0.000 1.178 309 Y CA -1.725 56.429 58.100 0.089 0.000 1.331 309 Y CB 0.086 38.482 38.460 -0.107 0.000 1.253 309 Y HN 0.361 nan 8.280 nan 0.000 0.529 310 P HA 0.079 nan 4.420 nan 0.000 0.271 310 P C -0.458 176.907 177.300 0.109 0.000 1.216 310 P CA 0.045 63.228 63.100 0.137 0.000 0.776 310 P CB 1.339 33.106 31.700 0.112 0.000 0.881 311 V N 0.000 119.962 119.914 0.080 0.000 2.409 311 V HA 0.000 4.120 4.120 0.000 0.000 0.244 311 V CA 0.000 62.333 62.300 0.055 0.000 1.235 311 V CB 0.000 31.853 31.823 0.049 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556