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 2aa1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS SDAIGNDALS RMIVVYPQTK IYFSHWPDVT DATA SEQUENCE PGSPNIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPSNFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 L N 3.229 124.467 121.223 0.025 0.000 2.290 2 L HA 0.547 4.879 4.340 -0.013 0.000 0.284 2 L C 1.092 177.976 176.870 0.023 0.000 1.078 2 L CA -0.488 54.375 54.840 0.038 0.000 0.815 2 L CB 1.296 43.396 42.059 0.068 0.000 1.162 2 L HN 0.948 nan 8.230 nan 0.000 0.435 3 S N 0.627 116.337 115.700 0.017 0.000 2.661 3 S HA 0.171 4.633 4.470 -0.013 0.000 0.265 3 S C 0.601 175.205 174.600 0.006 0.000 1.225 3 S CA -0.762 57.443 58.200 0.009 0.000 0.986 3 S CB 1.258 64.461 63.200 0.005 0.000 1.008 3 S HN 0.580 nan 8.310 nan 0.000 0.565 4 D N 0.363 120.764 120.400 0.002 0.000 2.178 4 D HA -0.077 4.555 4.640 -0.013 0.000 0.201 4 D C 1.714 178.011 176.300 -0.005 0.000 0.980 4 D CA 1.147 55.146 54.000 -0.002 0.000 0.842 4 D CB -0.229 40.569 40.800 -0.003 0.000 0.948 4 D HN 0.679 nan 8.370 nan 0.000 0.472 5 K N 0.697 121.094 120.400 -0.004 0.000 2.026 5 K HA -0.145 4.167 4.320 -0.013 0.000 0.208 5 K C 1.375 177.970 176.600 -0.008 0.000 1.048 5 K CA 1.264 57.547 56.287 -0.007 0.000 0.929 5 K CB 0.178 32.674 32.500 -0.006 0.000 0.713 5 K HN -0.059 nan 8.250 nan 0.000 0.439 6 D N 0.883 121.282 120.400 -0.001 0.000 2.097 6 D HA -0.149 4.483 4.640 -0.013 0.000 0.195 6 D C 1.822 178.111 176.300 -0.018 0.000 0.989 6 D CA 1.292 55.295 54.000 0.004 0.000 0.827 6 D CB -0.005 40.812 40.800 0.028 0.000 0.966 6 D HN 0.281 nan 8.370 nan 0.000 0.456 7 K N 0.817 121.208 120.400 -0.016 0.000 2.063 7 K HA -0.081 4.231 4.320 -0.013 0.000 0.208 7 K C 2.198 178.766 176.600 -0.054 0.000 1.048 7 K CA 1.216 57.480 56.287 -0.038 0.000 0.928 7 K CB -0.102 32.388 32.500 -0.016 0.000 0.713 7 K HN 0.018 nan 8.250 nan 0.000 0.442 8 A N 1.519 124.319 122.820 -0.033 0.000 1.898 8 A HA -0.094 4.218 4.320 -0.013 0.000 0.216 8 A C 2.384 179.947 177.584 -0.034 0.000 1.181 8 A CA 1.761 53.780 52.037 -0.029 0.000 0.620 8 A CB -0.671 18.318 19.000 -0.018 0.000 0.819 8 A HN 0.334 nan 8.150 nan 0.000 0.442 9 A N -0.548 122.252 122.820 -0.034 0.000 1.902 9 A HA -0.006 4.307 4.320 -0.013 0.000 0.217 9 A C 2.233 179.788 177.584 -0.047 0.000 1.181 9 A CA 1.850 53.868 52.037 -0.030 0.000 0.623 9 A CB -0.903 18.084 19.000 -0.021 0.000 0.818 9 A HN 0.385 nan 8.150 nan 0.000 0.443 10 V N -0.138 119.714 119.914 -0.104 0.000 2.358 10 V HA -0.238 3.874 4.120 -0.013 0.000 0.246 10 V C 2.620 178.631 176.094 -0.139 0.000 1.047 10 V CA 2.159 64.335 62.300 -0.206 0.000 1.035 10 V CB -0.824 30.694 31.823 -0.508 0.000 0.658 10 V HN 0.514 nan 8.190 nan 0.000 0.452 11 R N 0.201 120.636 120.500 -0.107 0.000 2.081 11 R HA -0.132 4.201 4.340 -0.013 0.000 0.235 11 R C 2.439 178.752 176.300 0.020 0.000 1.131 11 R CA 1.542 57.626 56.100 -0.027 0.000 0.960 11 R CB -0.607 29.675 30.300 -0.029 0.000 0.856 11 R HN 0.538 nan 8.270 nan 0.000 0.436 12 A N 1.128 123.943 122.820 -0.008 0.000 1.898 12 A HA -0.152 4.161 4.320 -0.013 0.000 0.216 12 A C 2.081 179.654 177.584 -0.019 0.000 1.181 12 A CA 1.059 53.088 52.037 -0.013 0.000 0.620 12 A CB -0.482 18.508 19.000 -0.016 0.000 0.819 12 A HN 0.243 nan 8.150 nan 0.000 0.442 13 L N -1.056 120.165 121.223 -0.003 0.000 2.017 13 L HA -0.131 4.201 4.340 -0.013 0.000 0.208 13 L C 2.290 179.141 176.870 -0.031 0.000 1.073 13 L CA 2.031 56.865 54.840 -0.009 0.000 0.745 13 L CB -0.684 41.406 42.059 0.052 0.000 0.894 13 L HN 0.679 nan 8.230 nan 0.000 0.432 14 W N -0.428 120.775 121.300 -0.162 0.000 2.374 14 W HA -0.242 4.413 4.660 -0.008 0.000 0.288 14 W C 2.592 179.026 176.519 -0.143 0.000 1.218 14 W CA 1.439 58.687 57.345 -0.162 0.000 1.245 14 W CB -0.191 29.175 29.460 -0.156 0.000 1.126 14 W HN 0.418 nan 8.180 nan 0.000 0.545 15 S N 0.714 116.359 115.700 -0.093 0.000 2.383 15 S HA -0.220 4.242 4.470 -0.013 0.000 0.229 15 S C 1.744 176.197 174.600 -0.245 0.000 1.030 15 S CA 1.902 60.012 58.200 -0.150 0.000 1.002 15 S CB -0.166 62.997 63.200 -0.062 0.000 0.829 15 S HN 0.322 nan 8.310 nan 0.000 0.467 16 K N 0.727 120.974 120.400 -0.255 0.000 2.076 16 K HA 0.138 4.450 4.320 -0.013 0.000 0.204 16 K C 2.125 178.426 176.600 -0.500 0.000 1.051 16 K CA 1.534 57.646 56.287 -0.292 0.000 0.949 16 K CB -0.282 32.077 32.500 -0.235 0.000 0.726 16 K HN 0.672 nan 8.250 nan 0.000 0.443 17 I N -2.637 117.499 120.570 -0.723 0.000 3.427 17 I HA 0.196 4.358 4.170 -0.013 0.000 0.288 17 I C 1.919 177.530 176.117 -0.844 0.000 1.249 17 I CA 0.442 61.148 61.300 -0.991 0.000 1.421 17 I CB -0.294 37.028 38.000 -1.130 0.000 1.086 17 I HN -0.012 nan 8.210 nan 0.000 0.448 18 G N 3.384 111.487 108.800 -1.162 0.000 2.503 18 G HA2 -0.345 3.607 3.960 -0.013 0.000 0.221 18 G HA3 -0.345 3.607 3.960 -0.013 0.000 0.221 18 G C 1.672 176.204 174.900 -0.613 0.000 1.131 18 G CA 1.394 45.645 45.100 -1.416 0.000 0.756 18 G HN 0.715 nan 8.290 nan 0.000 0.572 19 K N -0.054 120.117 120.400 -0.383 0.000 2.211 19 K HA 0.028 4.340 4.320 -0.013 0.000 0.204 19 K C 1.559 178.098 176.600 -0.101 0.000 1.047 19 K CA 1.587 57.767 56.287 -0.178 0.000 0.935 19 K CB -0.151 32.281 32.500 -0.113 0.000 0.728 19 K HN 0.179 nan 8.250 nan 0.000 0.452 20 S N 1.101 116.746 115.700 -0.092 0.000 2.582 20 S HA 0.044 4.507 4.470 -0.013 0.000 0.234 20 S C 1.374 175.980 174.600 0.011 0.000 0.961 20 S CA 0.060 58.272 58.200 0.020 0.000 0.953 20 S CB 0.510 63.828 63.200 0.196 0.000 0.800 20 S HN 0.509 nan 8.310 nan 0.000 0.471 21 S N 2.420 118.095 115.700 -0.043 0.000 2.374 21 S HA -0.232 4.231 4.470 -0.013 0.000 0.227 21 S C 1.310 175.966 174.600 0.093 0.000 1.037 21 S CA 1.507 59.750 58.200 0.071 0.000 1.024 21 S CB -0.489 62.812 63.200 0.170 0.000 0.861 21 S HN 0.357 nan 8.310 nan 0.000 0.456 22 D N 2.650 123.086 120.400 0.059 0.000 2.092 22 D HA -0.000 4.632 4.640 -0.013 0.000 0.193 22 D C 2.374 178.702 176.300 0.046 0.000 0.994 22 D CA 1.697 55.727 54.000 0.050 0.000 0.828 22 D CB -0.910 39.907 40.800 0.030 0.000 0.963 22 D HN 0.562 nan 8.370 nan 0.000 0.450 23 A N 0.560 123.403 122.820 0.038 0.000 1.902 23 A HA -0.149 4.164 4.320 -0.013 0.000 0.217 23 A C 2.404 180.015 177.584 0.045 0.000 1.181 23 A CA 1.020 53.075 52.037 0.030 0.000 0.623 23 A CB -0.764 18.245 19.000 0.016 0.000 0.818 23 A HN 0.222 nan 8.150 nan 0.000 0.443 24 I N -0.392 120.221 120.570 0.072 0.000 2.226 24 I HA -0.218 3.944 4.170 -0.013 0.000 0.245 24 I C 2.704 178.870 176.117 0.082 0.000 1.100 24 I CA 1.199 62.551 61.300 0.087 0.000 1.374 24 I CB -0.678 37.401 38.000 0.132 0.000 1.057 24 I HN 0.407 nan 8.210 nan 0.000 0.413 25 G N 0.487 109.341 108.800 0.090 0.000 2.418 25 G HA2 -0.304 3.649 3.960 -0.013 0.000 0.217 25 G HA3 -0.304 3.649 3.960 -0.013 0.000 0.217 25 G C 1.410 176.357 174.900 0.078 0.000 1.158 25 G CA 1.001 46.153 45.100 0.087 0.000 0.771 25 G HN 0.475 nan 8.290 nan 0.000 0.545 26 N N 0.209 118.946 118.700 0.061 0.000 2.084 26 N HA -0.176 4.557 4.740 -0.013 0.000 0.190 26 N C 1.872 177.411 175.510 0.049 0.000 1.030 26 N CA 1.414 54.494 53.050 0.050 0.000 0.849 26 N CB -0.191 38.313 38.487 0.030 0.000 1.012 26 N HN 0.143 nan 8.380 nan 0.000 0.423 27 D N 0.433 120.857 120.400 0.040 0.000 2.097 27 D HA -0.083 4.549 4.640 -0.013 0.000 0.195 27 D C 1.879 178.207 176.300 0.046 0.000 0.989 27 D CA 1.247 55.267 54.000 0.032 0.000 0.827 27 D CB -0.317 40.492 40.800 0.015 0.000 0.966 27 D HN 0.419 nan 8.370 nan 0.000 0.456 28 A N 0.437 123.290 122.820 0.055 0.000 1.865 28 A HA -0.125 4.187 4.320 -0.013 0.000 0.217 28 A C 2.596 180.237 177.584 0.095 0.000 1.191 28 A CA 1.297 53.373 52.037 0.066 0.000 0.623 28 A CB -0.903 18.138 19.000 0.068 0.000 0.826 28 A HN 0.356 nan 8.150 nan 0.000 0.444 29 L N -0.504 120.784 121.223 0.108 0.000 2.141 29 L HA -0.118 4.215 4.340 -0.013 0.000 0.209 29 L C 2.791 179.724 176.870 0.104 0.000 1.094 29 L CA 1.211 56.127 54.840 0.127 0.000 0.763 29 L CB -0.333 41.815 42.059 0.148 0.000 0.908 29 L HN 0.315 nan 8.230 nan 0.000 0.437 30 S N -0.337 115.412 115.700 0.083 0.000 2.368 30 S HA -0.134 4.329 4.470 -0.013 0.000 0.224 30 S C 2.060 176.711 174.600 0.086 0.000 1.029 30 S CA 1.087 59.329 58.200 0.071 0.000 0.988 30 S CB -0.150 63.080 63.200 0.050 0.000 0.838 30 S HN 0.367 nan 8.310 nan 0.000 0.462 31 R N 0.690 121.246 120.500 0.094 0.000 2.066 31 R HA 0.016 4.348 4.340 -0.013 0.000 0.232 31 R C 2.520 178.934 176.300 0.191 0.000 1.131 31 R CA 1.379 57.548 56.100 0.115 0.000 0.955 31 R CB -0.400 29.963 30.300 0.105 0.000 0.851 31 R HN 0.392 nan 8.270 nan 0.000 0.432 32 M N 1.304 121.032 119.600 0.213 0.000 2.073 32 M HA -0.193 4.279 4.480 -0.013 0.000 0.258 32 M C 2.243 178.720 176.300 0.295 0.000 1.070 32 M CA 1.920 57.396 55.300 0.294 0.000 1.103 32 M CB -0.199 32.521 32.600 0.200 0.000 1.321 32 M HN 0.224 nan 8.290 nan 0.000 0.405 33 I N -2.511 118.178 120.570 0.199 0.000 2.676 33 I HA -0.106 4.057 4.170 -0.013 0.000 0.259 33 I C 1.704 177.900 176.117 0.131 0.000 1.194 33 I CA 0.619 62.021 61.300 0.169 0.000 1.473 33 I CB -0.535 37.542 38.000 0.127 0.000 1.096 33 I HN 0.104 nan 8.210 nan 0.000 0.443 34 V N 1.080 121.061 119.914 0.112 0.000 2.300 34 V HA -0.107 4.006 4.120 -0.013 0.000 0.241 34 V C 2.585 178.695 176.094 0.027 0.000 1.034 34 V CA 1.481 63.819 62.300 0.063 0.000 1.021 34 V CB 0.049 31.900 31.823 0.048 0.000 0.662 34 V HN 0.318 nan 8.190 nan 0.000 0.458 35 V N -1.281 118.643 119.914 0.018 0.000 2.453 35 V HA -0.135 3.977 4.120 -0.013 0.000 0.247 35 V C 0.806 176.672 176.094 -0.379 0.000 1.048 35 V CA 1.391 63.576 62.300 -0.192 0.000 1.049 35 V CB -0.647 31.034 31.823 -0.238 0.000 0.672 35 V HN 0.623 nan 8.190 nan 0.000 0.457 36 Y N 0.499 120.843 120.300 0.072 0.000 2.747 36 Y HA 0.374 4.919 4.550 -0.010 0.000 0.362 36 Y C -1.534 174.406 175.900 0.067 0.000 1.026 36 Y CA -2.695 55.446 58.100 0.068 0.000 1.135 36 Y CB 0.413 38.923 38.460 0.083 0.000 1.175 36 Y HN 0.121 nan 8.280 nan 0.000 0.643 37 P HA -0.266 nan 4.420 nan 0.000 0.220 37 P C 1.121 178.476 177.300 0.091 0.000 1.144 37 P CA 1.458 64.617 63.100 0.098 0.000 0.800 37 P CB 0.443 32.173 31.700 0.050 0.000 0.772 38 Q N 0.706 120.566 119.800 0.100 0.000 2.224 38 Q HA -0.106 4.226 4.340 -0.013 0.000 0.203 38 Q C 1.622 177.655 176.000 0.055 0.000 0.970 38 Q CA 2.230 58.067 55.803 0.057 0.000 0.865 38 Q CB -1.941 26.833 28.738 0.059 0.000 0.922 38 Q HN 0.314 nan 8.270 nan 0.000 0.445 39 T N -1.295 113.341 114.554 0.137 0.000 3.007 39 T HA -0.013 4.329 4.350 -0.013 0.000 0.270 39 T C 1.509 176.305 174.700 0.159 0.000 1.107 39 T CA 0.983 63.195 62.100 0.188 0.000 1.118 39 T CB -0.069 68.940 68.868 0.234 0.000 0.889 39 T HN 0.335 nan 8.240 nan 0.000 0.506 40 K N 1.014 121.487 120.400 0.121 0.000 2.360 40 K HA 0.048 4.360 4.320 -0.013 0.000 0.201 40 K C 2.022 178.581 176.600 -0.068 0.000 1.046 40 K CA 1.233 57.588 56.287 0.114 0.000 0.945 40 K CB -0.620 31.933 32.500 0.088 0.000 0.750 40 K HN 0.655 nan 8.250 nan 0.000 0.464 41 I N -2.285 118.166 120.570 -0.198 0.000 2.454 41 I HA -0.249 3.913 4.170 -0.013 0.000 0.254 41 I C 1.396 177.221 176.117 -0.488 0.000 1.156 41 I CA 1.477 62.574 61.300 -0.339 0.000 1.433 41 I CB -0.575 37.171 38.000 -0.423 0.000 1.082 41 I HN -0.007 nan 8.210 nan 0.000 0.432 42 Y N 0.079 120.087 120.300 -0.487 0.000 2.561 42 Y HA 0.120 4.663 4.550 -0.012 0.000 0.291 42 Y C 1.019 176.348 175.900 -0.950 0.000 1.141 42 Y CA 0.741 58.396 58.100 -0.742 0.000 1.303 42 Y CB -0.378 37.492 38.460 -0.985 0.000 1.015 42 Y HN 0.157 nan 8.280 nan 0.000 0.547 43 F N -1.923 117.827 119.950 -0.335 0.000 2.735 43 F HA 0.184 4.703 4.527 -0.013 0.000 0.304 43 F C 1.845 177.308 175.800 -0.562 0.000 1.119 43 F CA -0.448 57.007 58.000 -0.908 0.000 1.280 43 F CB -0.561 37.562 39.000 -1.461 0.000 0.994 43 F HN -0.091 nan 8.300 nan 0.000 0.520 44 S N -0.427 115.205 115.700 -0.114 0.000 2.469 44 S HA -0.233 4.229 4.470 -0.013 0.000 0.238 44 S C 1.820 176.461 174.600 0.067 0.000 0.998 44 S CA 1.537 59.727 58.200 -0.017 0.000 0.957 44 S CB -0.931 62.251 63.200 -0.030 0.000 0.764 44 S HN 0.627 nan 8.310 nan 0.000 0.514 45 H N -1.704 117.366 119.070 -0.001 0.000 2.551 45 H HA 0.154 4.702 4.556 -0.013 0.000 0.266 45 H C -0.063 175.437 175.328 0.286 0.000 0.977 45 H CA -0.340 55.773 56.048 0.109 0.000 1.163 45 H CB -0.632 29.188 29.762 0.096 0.000 1.381 45 H HN 0.403 nan 8.280 nan 0.000 0.581 46 W N 2.933 124.078 121.300 -0.258 0.000 2.215 46 W HA 0.231 4.884 4.660 -0.012 0.000 0.342 46 W C -1.154 175.332 176.519 -0.055 0.000 1.237 46 W CA -2.556 54.687 57.345 -0.170 0.000 1.283 46 W CB 0.088 29.444 29.460 -0.173 0.000 1.131 46 W HN 0.052 nan 8.180 nan 0.000 0.606 47 P HA -0.127 nan 4.420 nan 0.000 0.218 47 P C -0.093 177.269 177.300 0.104 0.000 1.149 47 P CA 1.760 64.918 63.100 0.097 0.000 0.817 47 P CB 0.453 32.174 31.700 0.036 0.000 0.785 48 D N -2.331 118.157 120.400 0.146 0.000 2.653 48 D HA 0.227 4.859 4.640 -0.013 0.000 0.258 48 D C -1.361 175.077 176.300 0.229 0.000 1.252 48 D CA -0.777 53.304 54.000 0.136 0.000 0.777 48 D CB 1.975 42.821 40.800 0.076 0.000 1.339 48 D HN -0.252 nan 8.370 nan 0.000 0.422 49 V N 0.571 120.595 119.914 0.182 0.000 2.380 49 V HA 0.458 4.570 4.120 -0.013 0.000 0.268 49 V C -0.270 175.901 176.094 0.128 0.000 1.008 49 V CA -0.361 62.067 62.300 0.214 0.000 0.823 49 V CB 0.583 32.494 31.823 0.147 0.000 1.053 49 V HN 0.826 nan 8.190 nan 0.000 0.446 50 T N 2.047 116.668 114.554 0.111 0.000 2.900 50 T HA 0.706 5.049 4.350 -0.013 0.000 0.295 50 T C -3.125 171.607 174.700 0.054 0.000 1.044 50 T CA -2.626 59.514 62.100 0.067 0.000 0.995 50 T CB 2.443 71.338 68.868 0.045 0.000 1.072 50 T HN 0.211 nan 8.240 nan 0.000 0.473 51 P HA 0.271 nan 4.420 nan 0.000 0.264 51 P C 1.190 178.503 177.300 0.021 0.000 1.183 51 P CA 1.133 64.255 63.100 0.037 0.000 0.763 51 P CB 0.084 31.805 31.700 0.034 0.000 0.807 52 G N 1.865 110.676 108.800 0.017 0.000 2.187 52 G HA2 -0.267 3.685 3.960 -0.013 0.000 0.261 52 G HA3 -0.267 3.685 3.960 -0.013 0.000 0.261 52 G C 0.406 175.298 174.900 -0.014 0.000 1.000 52 G CA 0.493 45.595 45.100 0.003 0.000 0.718 52 G HN 0.785 nan 8.290 nan 0.000 0.519 53 S N -0.571 115.116 115.700 -0.021 0.000 2.614 53 S HA 0.602 5.065 4.470 -0.013 0.000 0.265 53 S C -0.655 173.888 174.600 -0.095 0.000 1.303 53 S CA -0.646 57.523 58.200 -0.051 0.000 1.000 53 S CB 2.015 65.186 63.200 -0.049 0.000 0.935 53 S HN -0.026 nan 8.310 nan 0.000 0.551 54 P HA -0.121 nan 4.420 nan 0.000 0.216 54 P C 1.281 178.442 177.300 -0.232 0.000 1.153 54 P CA 1.199 64.215 63.100 -0.140 0.000 0.858 54 P CB -0.042 31.579 31.700 -0.131 0.000 0.789 55 N N -0.827 117.638 118.700 -0.391 0.000 2.120 55 N HA -0.117 4.616 4.740 -0.013 0.000 0.188 55 N C 1.657 176.806 175.510 -0.602 0.000 1.024 55 N CA 1.137 53.715 53.050 -0.788 0.000 0.852 55 N CB -0.510 37.096 38.487 -1.469 0.000 1.003 55 N HN 0.065 nan 8.380 nan 0.000 0.424 56 I N 1.922 122.316 120.570 -0.294 0.000 2.252 56 I HA -0.197 3.966 4.170 -0.013 0.000 0.245 56 I C 2.093 178.217 176.117 0.011 0.000 1.102 56 I CA 1.103 62.387 61.300 -0.027 0.000 1.385 56 I CB -0.645 37.371 38.000 0.027 0.000 1.064 56 I HN 0.123 nan 8.210 nan 0.000 0.414 57 K N 0.763 121.140 120.400 -0.038 0.000 2.057 57 K HA -0.115 4.197 4.320 -0.013 0.000 0.207 57 K C 2.225 178.825 176.600 -0.001 0.000 1.049 57 K CA 1.537 57.817 56.287 -0.012 0.000 0.931 57 K CB -0.161 32.322 32.500 -0.029 0.000 0.714 57 K HN 0.264 nan 8.250 nan 0.000 0.440 58 A N 0.838 123.636 122.820 -0.037 0.000 1.902 58 A HA -0.221 4.091 4.320 -0.013 0.000 0.217 58 A C 1.923 179.540 177.584 0.055 0.000 1.181 58 A CA 1.757 53.785 52.037 -0.014 0.000 0.623 58 A CB -0.765 18.195 19.000 -0.066 0.000 0.818 58 A HN 0.346 nan 8.150 nan 0.000 0.443 59 H N -0.432 118.643 119.070 0.007 0.000 2.423 59 H HA 0.009 4.557 4.556 -0.014 0.000 0.297 59 H C 2.147 177.543 175.328 0.114 0.000 1.075 59 H CA 1.477 57.602 56.048 0.127 0.000 1.342 59 H CB -0.377 29.532 29.762 0.244 0.000 1.395 59 H HN 0.384 nan 8.280 nan 0.000 0.530 60 G N 0.247 109.110 108.800 0.105 0.000 2.418 60 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.217 60 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.217 60 G C 1.570 176.492 174.900 0.036 0.000 1.158 60 G CA 0.706 45.848 45.100 0.070 0.000 0.771 60 G HN 0.372 nan 8.290 nan 0.000 0.545 61 K N 0.432 120.849 120.400 0.029 0.000 2.097 61 K HA -0.024 4.288 4.320 -0.013 0.000 0.205 61 K C 2.544 179.152 176.600 0.013 0.000 1.050 61 K CA 1.065 57.371 56.287 0.032 0.000 0.938 61 K CB -0.102 32.415 32.500 0.029 0.000 0.718 61 K HN 0.230 nan 8.250 nan 0.000 0.442 62 K N 0.595 120.977 120.400 -0.031 0.000 2.002 62 K HA -0.106 4.206 4.320 -0.013 0.000 0.209 62 K C 2.149 178.712 176.600 -0.062 0.000 1.048 62 K CA 1.346 57.601 56.287 -0.054 0.000 0.930 62 K CB -0.228 32.205 32.500 -0.112 0.000 0.714 62 K HN -0.079 nan 8.250 nan 0.000 0.438 63 V N 1.562 121.410 119.914 -0.111 0.000 2.295 63 V HA -0.255 3.858 4.120 -0.013 0.000 0.246 63 V C 2.301 178.388 176.094 -0.011 0.000 1.049 63 V CA 1.549 63.818 62.300 -0.052 0.000 1.024 63 V CB -0.362 31.453 31.823 -0.014 0.000 0.648 63 V HN 0.351 nan 8.190 nan 0.000 0.447 64 M N 0.489 120.109 119.600 0.034 0.000 2.374 64 M HA -0.013 4.460 4.480 -0.013 0.000 0.264 64 M C 2.213 178.556 176.300 0.071 0.000 1.067 64 M CA 1.628 56.982 55.300 0.089 0.000 1.103 64 M CB -1.843 30.864 32.600 0.179 0.000 1.402 64 M HN 0.432 nan 8.290 nan 0.000 0.444 65 G N -0.215 108.613 108.800 0.047 0.000 2.403 65 G HA2 -0.042 3.910 3.960 -0.013 0.000 0.216 65 G HA3 -0.042 3.910 3.960 -0.013 0.000 0.216 65 G C 1.601 176.495 174.900 -0.010 0.000 1.154 65 G CA 0.837 45.961 45.100 0.040 0.000 0.784 65 G HN 0.532 nan 8.290 nan 0.000 0.538 66 G N 1.138 109.918 108.800 -0.033 0.000 2.402 66 G HA2 -0.126 3.826 3.960 -0.013 0.000 0.216 66 G HA3 -0.126 3.826 3.960 -0.013 0.000 0.216 66 G C 1.651 176.478 174.900 -0.122 0.000 1.162 66 G CA 0.751 45.809 45.100 -0.070 0.000 0.777 66 G HN 0.295 nan 8.290 nan 0.000 0.539 67 I N 1.912 122.396 120.570 -0.143 0.000 2.226 67 I HA -0.124 4.039 4.170 -0.013 0.000 0.245 67 I C 3.259 179.148 176.117 -0.380 0.000 1.100 67 I CA 1.216 62.384 61.300 -0.220 0.000 1.374 67 I CB -1.304 36.565 38.000 -0.219 0.000 1.057 67 I HN 0.258 nan 8.210 nan 0.000 0.413 68 A N 0.893 123.486 122.820 -0.378 0.000 1.908 68 A HA -0.228 4.084 4.320 -0.013 0.000 0.218 68 A C 2.331 179.791 177.584 -0.207 0.000 1.181 68 A CA 1.617 53.430 52.037 -0.373 0.000 0.627 68 A CB -0.941 18.091 19.000 0.052 0.000 0.818 68 A HN 0.389 nan 8.150 nan 0.000 0.445 69 L N -0.234 120.921 121.223 -0.113 0.000 2.046 69 L HA -0.058 4.274 4.340 -0.013 0.000 0.208 69 L C 2.636 179.463 176.870 -0.072 0.000 1.077 69 L CA 2.235 57.034 54.840 -0.068 0.000 0.747 69 L CB -0.813 41.217 42.059 -0.048 0.000 0.896 69 L HN 0.337 nan 8.230 nan 0.000 0.432 70 A N -1.160 121.611 122.820 -0.083 0.000 1.933 70 A HA -0.140 4.172 4.320 -0.013 0.000 0.218 70 A C 2.251 179.903 177.584 0.114 0.000 1.175 70 A CA 1.932 53.962 52.037 -0.012 0.000 0.628 70 A CB -1.069 17.881 19.000 -0.083 0.000 0.814 70 A HN 0.324 nan 8.150 nan 0.000 0.444 71 V N 0.930 120.826 119.914 -0.030 0.000 2.343 71 V HA -0.238 3.874 4.120 -0.013 0.000 0.247 71 V C 2.996 179.034 176.094 -0.094 0.000 1.051 71 V CA 2.357 64.544 62.300 -0.188 0.000 1.036 71 V CB -0.912 30.592 31.823 -0.531 0.000 0.654 71 V HN 0.817 nan 8.190 nan 0.000 0.451 72 S N -0.356 115.302 115.700 -0.071 0.000 2.383 72 S HA -0.109 4.353 4.470 -0.013 0.000 0.227 72 S C 1.559 176.152 174.600 -0.012 0.000 1.026 72 S CA 0.788 58.973 58.200 -0.026 0.000 0.981 72 S CB -0.230 62.963 63.200 -0.012 0.000 0.818 72 S HN 0.461 nan 8.310 nan 0.000 0.472 73 K N 1.077 121.473 120.400 -0.008 0.000 2.500 73 K HA 0.406 4.718 4.320 -0.013 0.000 0.206 73 K C 1.142 177.753 176.600 0.018 0.000 1.034 73 K CA -0.204 56.081 56.287 -0.002 0.000 1.179 73 K CB -0.428 32.063 32.500 -0.016 0.000 0.884 73 K HN 0.479 nan 8.250 nan 0.000 0.493 74 I N 1.123 121.720 120.570 0.045 0.000 2.423 74 I HA -0.289 3.873 4.170 -0.013 0.000 0.254 74 I C 0.952 177.101 176.117 0.054 0.000 1.151 74 I CA 1.470 62.828 61.300 0.097 0.000 1.421 74 I CB 0.291 38.340 38.000 0.081 0.000 1.079 74 I HN 0.147 nan 8.210 nan 0.000 0.431 75 D N 0.260 120.674 120.400 0.023 0.000 2.269 75 D HA -0.109 4.523 4.640 -0.013 0.000 0.208 75 D C 0.333 176.635 176.300 0.005 0.000 0.963 75 D CA 1.047 55.055 54.000 0.012 0.000 0.864 75 D CB 0.042 40.845 40.800 0.005 0.000 0.936 75 D HN 0.340 nan 8.370 nan 0.000 0.505 76 D N -0.180 120.219 120.400 -0.001 0.000 2.527 76 D HA 0.109 4.741 4.640 -0.013 0.000 0.242 76 D C 1.119 177.403 176.300 -0.027 0.000 1.285 76 D CA -0.226 53.766 54.000 -0.013 0.000 0.886 76 D CB 0.275 41.068 40.800 -0.012 0.000 1.402 76 D HN -0.104 nan 8.370 nan 0.000 0.528 77 L N 1.628 122.825 121.223 -0.042 0.000 2.083 77 L HA -0.074 4.258 4.340 -0.013 0.000 0.209 77 L C 2.473 179.291 176.870 -0.087 0.000 1.083 77 L CA 0.895 55.686 54.840 -0.081 0.000 0.752 77 L CB -0.109 41.872 42.059 -0.129 0.000 0.899 77 L HN 0.264 nan 8.230 nan 0.000 0.433 78 K N -0.182 120.175 120.400 -0.071 0.000 2.009 78 K HA -0.184 4.128 4.320 -0.013 0.000 0.210 78 K C 2.050 178.624 176.600 -0.043 0.000 1.049 78 K CA 2.087 58.337 56.287 -0.062 0.000 0.929 78 K CB -0.069 32.404 32.500 -0.045 0.000 0.714 78 K HN 0.211 nan 8.250 nan 0.000 0.440 79 T N -0.279 114.256 114.554 -0.031 0.000 2.737 79 T HA -0.076 4.266 4.350 -0.013 0.000 0.265 79 T C 1.782 176.468 174.700 -0.024 0.000 1.038 79 T CA 1.304 63.391 62.100 -0.020 0.000 1.144 79 T CB -0.547 68.312 68.868 -0.014 0.000 0.866 79 T HN 0.516 nan 8.240 nan 0.000 0.434 80 G N 1.304 110.085 108.800 -0.032 0.000 2.450 80 G HA2 -0.107 3.846 3.960 -0.013 0.000 0.220 80 G HA3 -0.107 3.846 3.960 -0.013 0.000 0.220 80 G C 1.133 176.007 174.900 -0.043 0.000 1.130 80 G CA 0.499 45.579 45.100 -0.034 0.000 0.760 80 G HN 0.492 nan 8.290 nan 0.000 0.557 81 L N 0.063 121.249 121.223 -0.062 0.000 2.741 81 L HA 0.329 4.662 4.340 -0.013 0.000 0.237 81 L C 2.330 179.178 176.870 -0.037 0.000 1.178 81 L CA -0.358 54.439 54.840 -0.072 0.000 0.973 81 L CB -0.040 41.936 42.059 -0.138 0.000 1.255 81 L HN 0.168 nan 8.230 nan 0.000 0.498 82 M N 0.131 119.721 119.600 -0.016 0.000 2.110 82 M HA -0.289 4.183 4.480 -0.013 0.000 0.257 82 M C 1.994 178.317 176.300 0.039 0.000 1.071 82 M CA 2.202 57.509 55.300 0.012 0.000 1.096 82 M CB -0.307 32.299 32.600 0.010 0.000 1.300 82 M HN 0.300 nan 8.290 nan 0.000 0.411 83 E N 0.002 120.222 120.200 0.034 0.000 2.058 83 E HA -0.227 4.116 4.350 -0.013 0.000 0.194 83 E C 1.899 178.555 176.600 0.093 0.000 0.997 83 E CA 1.247 57.679 56.400 0.052 0.000 0.801 83 E CB -0.240 29.483 29.700 0.038 0.000 0.746 83 E HN 0.311 nan 8.360 nan 0.000 0.450 84 L N 0.653 121.929 121.223 0.087 0.000 2.083 84 L HA -0.170 4.162 4.340 -0.013 0.000 0.209 84 L C 2.471 179.489 176.870 0.248 0.000 1.083 84 L CA 1.448 56.385 54.840 0.162 0.000 0.752 84 L CB -0.856 41.228 42.059 0.041 0.000 0.899 84 L HN 0.034 nan 8.230 nan 0.000 0.433 85 S N -0.786 114.995 115.700 0.134 0.000 2.356 85 S HA -0.244 4.218 4.470 -0.013 0.000 0.223 85 S C 2.055 176.842 174.600 0.311 0.000 1.032 85 S CA 1.479 59.793 58.200 0.190 0.000 1.005 85 S CB -0.138 63.120 63.200 0.097 0.000 0.867 85 S HN 0.507 nan 8.310 nan 0.000 0.449 86 E N 0.919 121.263 120.200 0.240 0.000 2.085 86 E HA -0.156 4.187 4.350 -0.013 0.000 0.194 86 E C 2.249 179.012 176.600 0.272 0.000 0.994 86 E CA 1.493 58.053 56.400 0.266 0.000 0.801 86 E CB -0.420 29.352 29.700 0.120 0.000 0.743 86 E HN 0.373 nan 8.360 nan 0.000 0.453 87 Q N -0.259 119.666 119.800 0.209 0.000 2.030 87 Q HA -0.182 4.150 4.340 -0.013 0.000 0.204 87 Q C 2.127 178.181 176.000 0.089 0.000 0.986 87 Q CA 2.068 57.947 55.803 0.127 0.000 0.843 87 Q CB -0.517 28.278 28.738 0.095 0.000 0.904 87 Q HN 0.561 nan 8.270 nan 0.000 0.420 88 H N -0.467 118.718 119.070 0.192 0.000 2.491 88 H HA 0.024 4.574 4.556 -0.010 0.000 0.290 88 H C 1.682 177.053 175.328 0.073 0.000 1.050 88 H CA 1.187 57.368 56.048 0.223 0.000 1.309 88 H CB 0.037 30.053 29.762 0.423 0.000 1.392 88 H HN 0.332 nan 8.280 nan 0.000 0.554 89 A N -0.185 122.735 122.820 0.167 0.000 1.861 89 A HA -0.075 4.237 4.320 -0.013 0.000 0.212 89 A C 1.587 178.948 177.584 -0.371 0.000 1.199 89 A CA 1.027 52.878 52.037 -0.310 0.000 0.613 89 A CB -0.563 18.422 19.000 -0.026 0.000 0.846 89 A HN 0.403 nan 8.150 nan 0.000 0.446 90 Y N -0.785 119.466 120.300 -0.082 0.000 2.389 90 Y HA 0.124 4.667 4.550 -0.012 0.000 0.292 90 Y C 2.382 178.238 175.900 -0.074 0.000 1.117 90 Y CA 1.367 59.422 58.100 -0.074 0.000 1.195 90 Y CB 0.191 38.630 38.460 -0.036 0.000 1.076 90 Y HN 0.241 nan 8.280 nan 0.000 0.548 91 K N 0.396 120.846 120.400 0.083 0.000 2.121 91 K HA 0.040 4.352 4.320 -0.013 0.000 0.203 91 K C 1.626 178.196 176.600 -0.050 0.000 1.041 91 K CA 0.715 57.008 56.287 0.010 0.000 0.969 91 K CB -0.088 32.416 32.500 0.005 0.000 0.799 91 K HN 0.223 nan 8.250 nan 0.000 0.456 92 L N 0.406 121.582 121.223 -0.078 0.000 2.162 92 L HA 0.123 4.455 4.340 -0.013 0.000 0.205 92 L C 0.441 177.266 176.870 -0.076 0.000 1.086 92 L CA 0.239 55.019 54.840 -0.099 0.000 0.778 92 L CB -0.209 41.744 42.059 -0.175 0.000 0.928 92 L HN 0.182 nan 8.230 nan 0.000 0.446 93 R N 0.267 120.686 120.500 -0.135 0.000 3.264 93 R HA -0.127 4.205 4.340 -0.013 0.000 0.251 93 R C -0.787 175.454 176.300 -0.099 0.000 0.971 93 R CA -0.142 55.835 56.100 -0.205 0.000 0.658 93 R CB -2.130 28.074 30.300 -0.160 0.000 1.095 93 R HN 0.100 nan 8.270 nan 0.000 0.443 94 V N 1.498 121.322 119.914 -0.149 0.000 2.427 94 V HA 0.024 4.136 4.120 -0.013 0.000 0.268 94 V C 0.969 176.933 176.094 -0.217 0.000 1.046 94 V CA -0.356 61.706 62.300 -0.397 0.000 0.970 94 V CB 1.303 32.825 31.823 -0.503 0.000 1.001 94 V HN 0.190 nan 8.190 nan 0.000 0.476 95 D N 7.429 127.753 120.400 -0.126 0.000 2.487 95 D HA 0.040 4.672 4.640 -0.013 0.000 0.243 95 D C -1.480 174.649 176.300 -0.285 0.000 1.154 95 D CA -1.468 52.496 54.000 -0.059 0.000 0.876 95 D CB 1.816 42.630 40.800 0.023 0.000 1.161 95 D HN 0.246 nan 8.370 nan 0.000 0.478 96 P HA -0.171 nan 4.420 nan 0.000 0.220 96 P C 1.352 178.520 177.300 -0.220 0.000 1.144 96 P CA 1.328 64.265 63.100 -0.272 0.000 0.800 96 P CB 0.072 31.755 31.700 -0.029 0.000 0.772 97 S N -1.145 114.467 115.700 -0.147 0.000 2.400 97 S HA -0.193 4.270 4.470 -0.013 0.000 0.232 97 S C 1.801 176.322 174.600 -0.131 0.000 1.025 97 S CA 1.244 59.389 58.200 -0.092 0.000 0.993 97 S CB -1.248 61.923 63.200 -0.049 0.000 0.808 97 S HN 0.190 nan 8.310 nan 0.000 0.478 98 N N 0.794 119.348 118.700 -0.243 0.000 2.331 98 N HA 0.054 4.787 4.740 -0.013 0.000 0.180 98 N C 1.068 176.488 175.510 -0.151 0.000 1.019 98 N CA 0.920 53.832 53.050 -0.229 0.000 0.881 98 N CB -0.411 37.898 38.487 -0.296 0.000 0.972 98 N HN 0.402 nan 8.380 nan 0.000 0.435 99 F N 2.119 122.017 119.950 -0.087 0.000 2.186 99 F HA -0.009 4.504 4.527 -0.022 0.000 0.299 99 F C 2.257 178.006 175.800 -0.085 0.000 1.090 99 F CA 0.679 58.619 58.000 -0.100 0.000 1.307 99 F CB -0.458 38.457 39.000 -0.141 0.000 1.019 99 F HN -0.052 nan 8.300 nan 0.000 0.489 100 K N 0.230 120.684 120.400 0.090 0.000 2.057 100 K HA -0.133 4.179 4.320 -0.013 0.000 0.207 100 K C 2.137 178.734 176.600 -0.005 0.000 1.049 100 K CA 1.530 57.839 56.287 0.037 0.000 0.931 100 K CB -0.452 32.052 32.500 0.007 0.000 0.714 100 K HN 0.238 nan 8.250 nan 0.000 0.440 101 I N 0.985 121.492 120.570 -0.105 0.000 2.142 101 I HA -0.290 3.872 4.170 -0.013 0.000 0.240 101 I C 2.378 178.403 176.117 -0.152 0.000 1.078 101 I CA 0.807 61.928 61.300 -0.298 0.000 1.343 101 I CB -0.241 37.445 38.000 -0.523 0.000 1.046 101 I HN 0.102 nan 8.210 nan 0.000 0.405 102 L N 1.200 122.397 121.223 -0.043 0.000 2.042 102 L HA -0.219 4.113 4.340 -0.013 0.000 0.210 102 L C 2.124 179.026 176.870 0.053 0.000 1.076 102 L CA 1.902 56.766 54.840 0.039 0.000 0.749 102 L CB -1.061 41.065 42.059 0.112 0.000 0.893 102 L HN 0.222 nan 8.230 nan 0.000 0.432 103 N N -0.944 117.795 118.700 0.063 0.000 2.104 103 N HA -0.252 4.481 4.740 -0.013 0.000 0.190 103 N C 1.920 177.486 175.510 0.094 0.000 1.024 103 N CA 1.604 54.694 53.050 0.068 0.000 0.853 103 N CB -0.504 38.022 38.487 0.065 0.000 1.008 103 N HN 0.598 nan 8.380 nan 0.000 0.424 104 H N 0.203 119.288 119.070 0.026 0.000 2.353 104 H HA 0.039 4.587 4.556 -0.014 0.000 0.300 104 H C 1.920 177.284 175.328 0.059 0.000 1.090 104 H CA 1.629 57.710 56.048 0.055 0.000 1.327 104 H CB -0.454 29.345 29.762 0.061 0.000 1.383 104 H HN 0.153 nan 8.280 nan 0.000 0.508 105 C N -0.010 119.264 119.300 -0.043 0.000 2.425 105 C HA -0.045 4.407 4.460 -0.013 0.000 0.277 105 C C 2.929 177.873 174.990 -0.077 0.000 1.280 105 C CA 0.876 59.859 59.018 -0.059 0.000 1.744 105 C CB -1.005 26.773 27.740 0.063 0.000 1.989 105 C HN 0.598 nan 8.230 nan 0.000 0.491 106 I N 0.603 121.151 120.570 -0.036 0.000 2.226 106 I HA -0.205 3.957 4.170 -0.013 0.000 0.245 106 I C 2.389 178.432 176.117 -0.123 0.000 1.100 106 I CA 1.499 62.780 61.300 -0.032 0.000 1.374 106 I CB -0.403 37.611 38.000 0.022 0.000 1.057 106 I HN 0.336 nan 8.210 nan 0.000 0.413 107 L N -0.151 120.981 121.223 -0.152 0.000 2.046 107 L HA -0.198 4.134 4.340 -0.013 0.000 0.208 107 L C 2.625 179.258 176.870 -0.395 0.000 1.077 107 L CA 1.042 55.707 54.840 -0.291 0.000 0.747 107 L CB -0.700 41.290 42.059 -0.115 0.000 0.896 107 L HN 0.093 nan 8.230 nan 0.000 0.432 108 V N -0.476 119.259 119.914 -0.297 0.000 2.287 108 V HA -0.263 3.849 4.120 -0.013 0.000 0.248 108 V C 2.479 178.463 176.094 -0.183 0.000 1.053 108 V CA 1.646 63.806 62.300 -0.232 0.000 1.027 108 V CB -0.292 31.393 31.823 -0.231 0.000 0.646 108 V HN 0.189 nan 8.190 nan 0.000 0.447 109 V N -0.068 119.756 119.914 -0.150 0.000 2.287 109 V HA -0.290 3.823 4.120 -0.013 0.000 0.248 109 V C 2.188 178.213 176.094 -0.114 0.000 1.053 109 V CA 2.404 64.647 62.300 -0.096 0.000 1.027 109 V CB -0.548 31.251 31.823 -0.040 0.000 0.646 109 V HN 0.455 nan 8.190 nan 0.000 0.447 110 I N -0.154 120.299 120.570 -0.194 0.000 2.264 110 I HA -0.247 3.915 4.170 -0.013 0.000 0.248 110 I C 2.680 178.650 176.117 -0.244 0.000 1.111 110 I CA 1.776 62.960 61.300 -0.193 0.000 1.382 110 I CB -0.431 37.305 38.000 -0.439 0.000 1.060 110 I HN 0.304 nan 8.210 nan 0.000 0.418 111 S N 0.230 115.687 115.700 -0.404 0.000 2.383 111 S HA -0.180 4.282 4.470 -0.013 0.000 0.227 111 S C 2.214 176.790 174.600 -0.039 0.000 1.026 111 S CA 2.084 60.199 58.200 -0.142 0.000 0.981 111 S CB -0.405 62.762 63.200 -0.056 0.000 0.818 111 S HN 0.646 nan 8.310 nan 0.000 0.472 112 T N -0.255 114.251 114.554 -0.079 0.000 2.821 112 T HA 0.018 4.360 4.350 -0.013 0.000 0.267 112 T C 1.810 176.433 174.700 -0.128 0.000 1.046 112 T CA 1.237 63.292 62.100 -0.074 0.000 1.139 112 T CB -0.352 68.473 68.868 -0.071 0.000 0.871 112 T HN 0.401 nan 8.240 nan 0.000 0.454 113 M N -0.356 119.131 119.600 -0.187 0.000 2.394 113 M HA 0.307 4.779 4.480 -0.013 0.000 0.266 113 M C 0.028 175.876 176.300 -0.753 0.000 1.098 113 M CA 0.890 55.907 55.300 -0.471 0.000 1.149 113 M CB 0.312 32.583 32.600 -0.547 0.000 1.369 113 M HN 0.176 nan 8.290 nan 0.000 0.450 114 F N 0.048 119.977 119.950 -0.036 0.000 2.564 114 F HA 0.309 4.828 4.527 -0.013 0.000 0.329 114 F C -1.762 174.076 175.800 0.063 0.000 1.458 114 F CA -2.024 55.979 58.000 0.005 0.000 1.117 114 F CB -0.035 38.966 39.000 0.002 0.000 1.383 114 F HN -0.106 nan 8.300 nan 0.000 0.571 115 P HA -0.218 nan 4.420 nan 0.000 0.215 115 P C 1.142 178.543 177.300 0.168 0.000 1.153 115 P CA 1.719 64.911 63.100 0.154 0.000 0.853 115 P CB 0.390 32.136 31.700 0.077 0.000 0.788 116 K N -0.278 120.207 120.400 0.141 0.000 2.103 116 K HA -0.110 4.203 4.320 -0.013 0.000 0.204 116 K C 2.092 178.771 176.600 0.132 0.000 1.052 116 K CA 1.285 57.641 56.287 0.115 0.000 0.945 116 K CB -0.172 32.381 32.500 0.087 0.000 0.722 116 K HN 0.124 nan 8.250 nan 0.000 0.443 117 E N 0.091 120.403 120.200 0.187 0.000 2.158 117 E HA -0.065 4.277 4.350 -0.013 0.000 0.191 117 E C 0.196 176.918 176.600 0.203 0.000 0.982 117 E CA 0.440 56.937 56.400 0.161 0.000 0.823 117 E CB 0.024 29.806 29.700 0.137 0.000 0.766 117 E HN 0.077 nan 8.360 nan 0.000 0.468 118 F N 2.718 122.718 119.950 0.083 0.000 2.659 118 F HA 0.117 4.635 4.527 -0.016 0.000 0.360 118 F C 0.362 176.210 175.800 0.080 0.000 1.218 118 F CA -0.609 57.434 58.000 0.070 0.000 1.317 118 F CB -0.807 38.233 39.000 0.067 0.000 1.697 118 F HN -0.181 nan 8.300 nan 0.000 0.637 119 T N 0.885 115.375 114.554 -0.108 0.000 2.754 119 T HA 0.236 4.578 4.350 -0.013 0.000 0.286 119 T C -1.603 172.964 174.700 -0.222 0.000 0.997 119 T CA -1.454 60.579 62.100 -0.111 0.000 0.982 119 T CB 1.038 69.875 68.868 -0.053 0.000 1.027 119 T HN 0.112 nan 8.240 nan 0.000 0.529 120 P HA -0.028 nan 4.420 nan 0.000 0.217 120 P C 1.232 178.451 177.300 -0.135 0.000 1.150 120 P CA 0.984 64.008 63.100 -0.128 0.000 0.832 120 P CB 0.020 31.671 31.700 -0.081 0.000 0.787 121 E N -0.226 119.913 120.200 -0.100 0.000 2.072 121 E HA -0.123 4.219 4.350 -0.013 0.000 0.191 121 E C 2.133 178.689 176.600 -0.073 0.000 0.985 121 E CA 1.471 57.827 56.400 -0.072 0.000 0.801 121 E CB -1.095 28.577 29.700 -0.048 0.000 0.750 121 E HN 0.133 nan 8.360 nan 0.000 0.452 122 A N 0.499 123.256 122.820 -0.105 0.000 1.933 122 A HA -0.252 4.061 4.320 -0.013 0.000 0.218 122 A C 2.046 179.572 177.584 -0.096 0.000 1.175 122 A CA 1.900 53.888 52.037 -0.081 0.000 0.628 122 A CB -0.839 18.121 19.000 -0.067 0.000 0.814 122 A HN 0.459 nan 8.150 nan 0.000 0.444 123 H N -1.250 117.525 119.070 -0.493 0.000 2.293 123 H HA -0.104 4.443 4.556 -0.014 0.000 0.300 123 H C 2.143 177.420 175.328 -0.085 0.000 1.082 123 H CA 1.572 57.334 56.048 -0.475 0.000 1.308 123 H CB 0.002 29.369 29.762 -0.658 0.000 1.375 123 H HN 0.223 nan 8.280 nan 0.000 0.495 124 V N 0.012 119.917 119.914 -0.015 0.000 2.332 124 V HA -0.242 3.870 4.120 -0.013 0.000 0.248 124 V C 2.239 178.371 176.094 0.062 0.000 1.055 124 V CA 2.347 64.634 62.300 -0.021 0.000 1.038 124 V CB -0.433 31.346 31.823 -0.074 0.000 0.651 124 V HN 0.475 nan 8.190 nan 0.000 0.450 125 S N -0.108 115.626 115.700 0.056 0.000 2.368 125 S HA -0.141 4.321 4.470 -0.013 0.000 0.224 125 S C 1.728 176.415 174.600 0.145 0.000 1.029 125 S CA 1.771 60.015 58.200 0.073 0.000 0.988 125 S CB -0.440 62.778 63.200 0.030 0.000 0.838 125 S HN 0.525 nan 8.310 nan 0.000 0.462 126 L N 2.103 123.437 121.223 0.185 0.000 2.083 126 L HA -0.085 4.247 4.340 -0.013 0.000 0.209 126 L C 1.859 178.923 176.870 0.322 0.000 1.083 126 L CA 1.785 56.790 54.840 0.275 0.000 0.752 126 L CB -0.691 41.572 42.059 0.339 0.000 0.899 126 L HN 0.155 nan 8.230 nan 0.000 0.433 127 D N -0.634 119.943 120.400 0.296 0.000 2.097 127 D HA -0.208 4.425 4.640 -0.013 0.000 0.195 127 D C 2.130 178.527 176.300 0.162 0.000 0.989 127 D CA 1.448 55.597 54.000 0.248 0.000 0.827 127 D CB 0.077 41.037 40.800 0.267 0.000 0.966 127 D HN 0.288 nan 8.370 nan 0.000 0.456 128 K N -0.855 119.631 120.400 0.145 0.000 2.057 128 K HA -0.127 4.185 4.320 -0.013 0.000 0.207 128 K C 2.104 178.771 176.600 0.111 0.000 1.049 128 K CA 0.933 57.279 56.287 0.099 0.000 0.931 128 K CB -0.347 32.203 32.500 0.083 0.000 0.714 128 K HN 0.202 nan 8.250 nan 0.000 0.440 129 F N 1.902 121.856 119.950 0.006 0.000 2.075 129 F HA -0.166 4.357 4.527 -0.007 0.000 0.297 129 F C 1.733 177.506 175.800 -0.045 0.000 1.113 129 F CA 1.362 59.348 58.000 -0.024 0.000 1.218 129 F CB -0.285 38.703 39.000 -0.021 0.000 0.984 129 F HN -0.124 nan 8.300 nan 0.000 0.472 130 L N -0.414 120.754 121.223 -0.091 0.000 2.131 130 L HA -0.211 4.121 4.340 -0.013 0.000 0.210 130 L C 2.481 179.224 176.870 -0.212 0.000 1.092 130 L CA 1.330 56.032 54.840 -0.229 0.000 0.759 130 L CB -0.894 41.162 42.059 -0.005 0.000 0.903 130 L HN 0.139 nan 8.230 nan 0.000 0.435 131 S N 0.054 115.690 115.700 -0.106 0.000 2.383 131 S HA -0.100 4.362 4.470 -0.013 0.000 0.227 131 S C 2.054 176.560 174.600 -0.157 0.000 1.026 131 S CA 1.152 59.297 58.200 -0.091 0.000 0.981 131 S CB -0.499 62.683 63.200 -0.030 0.000 0.818 131 S HN 0.601 nan 8.310 nan 0.000 0.472 132 G N 1.330 110.018 108.800 -0.187 0.000 2.422 132 G HA2 -0.138 3.814 3.960 -0.013 0.000 0.218 132 G HA3 -0.138 3.814 3.960 -0.013 0.000 0.218 132 G C 1.435 176.146 174.900 -0.316 0.000 1.146 132 G CA 0.877 45.851 45.100 -0.210 0.000 0.769 132 G HN 0.416 nan 8.290 nan 0.000 0.547 133 V N 1.511 121.142 119.914 -0.472 0.000 2.307 133 V HA -0.117 3.995 4.120 -0.013 0.000 0.245 133 V C 3.328 179.128 176.094 -0.490 0.000 1.045 133 V CA 1.991 63.975 62.300 -0.527 0.000 1.024 133 V CB -0.822 30.598 31.823 -0.672 0.000 0.651 133 V HN 0.464 nan 8.190 nan 0.000 0.449 134 A N -0.333 122.227 122.820 -0.435 0.000 1.940 134 A HA -0.207 4.106 4.320 -0.013 0.000 0.219 134 A C 2.155 179.518 177.584 -0.369 0.000 1.176 134 A CA 2.104 53.862 52.037 -0.464 0.000 0.631 134 A CB -0.550 18.342 19.000 -0.180 0.000 0.814 134 A HN 0.449 nan 8.150 nan 0.000 0.446 135 L N -0.521 120.547 121.223 -0.258 0.000 2.093 135 L HA 0.036 4.368 4.340 -0.013 0.000 0.208 135 L C 2.649 179.383 176.870 -0.227 0.000 1.085 135 L CA 1.947 56.667 54.840 -0.200 0.000 0.755 135 L CB -0.688 41.288 42.059 -0.139 0.000 0.904 135 L HN 0.328 nan 8.230 nan 0.000 0.435 136 A N -0.728 121.939 122.820 -0.254 0.000 1.930 136 A HA -0.119 4.193 4.320 -0.013 0.000 0.217 136 A C 2.211 179.642 177.584 -0.255 0.000 1.175 136 A CA 1.665 53.570 52.037 -0.220 0.000 0.627 136 A CB -0.774 18.094 19.000 -0.219 0.000 0.815 136 A HN 0.472 nan 8.150 nan 0.000 0.443 137 L N -1.018 119.962 121.223 -0.405 0.000 2.201 137 L HA -0.112 4.220 4.340 -0.013 0.000 0.212 137 L C 2.707 179.331 176.870 -0.411 0.000 1.105 137 L CA 0.852 55.414 54.840 -0.464 0.000 0.775 137 L CB -0.328 41.157 42.059 -0.956 0.000 0.913 137 L HN 0.430 nan 8.230 nan 0.000 0.440 138 A N -0.693 121.831 122.820 -0.493 0.000 2.251 138 A HA -0.091 4.221 4.320 -0.013 0.000 0.209 138 A C 1.991 179.411 177.584 -0.273 0.000 1.187 138 A CA 0.563 52.159 52.037 -0.736 0.000 0.823 138 A CB -0.154 18.535 19.000 -0.518 0.000 0.846 138 A HN 0.310 nan 8.150 nan 0.000 0.486 139 E N 1.187 121.311 120.200 -0.127 0.000 2.086 139 E HA -0.215 4.128 4.350 -0.013 0.000 0.200 139 E C 1.615 178.271 176.600 0.093 0.000 1.012 139 E CA 1.580 57.972 56.400 -0.013 0.000 0.812 139 E CB -0.135 29.555 29.700 -0.018 0.000 0.743 139 E HN 0.373 nan 8.360 nan 0.000 0.453 140 R N -0.332 120.284 120.500 0.193 0.000 2.320 140 R HA 0.016 4.348 4.340 -0.013 0.000 0.211 140 R C 1.446 177.907 176.300 0.267 0.000 0.931 140 R CA 0.152 56.409 56.100 0.262 0.000 1.071 140 R CB -0.392 30.112 30.300 0.340 0.000 1.025 140 R HN 0.332 nan 8.270 nan 0.000 0.495 141 Y N 1.294 121.591 120.300 -0.005 0.000 2.163 141 Y HA -0.139 4.409 4.550 -0.003 0.000 0.288 141 Y C 1.404 177.252 175.900 -0.087 0.000 1.136 141 Y CA 1.048 59.111 58.100 -0.063 0.000 1.147 141 Y CB 0.090 38.541 38.460 -0.015 0.000 0.987 141 Y HN 0.092 nan 8.280 nan 0.000 0.509 142 R N 0.000 120.575 120.500 0.125 0.000 2.786 142 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 142 R CA 0.000 56.130 56.100 0.050 0.000 0.921 142 R CB 0.000 30.329 30.300 0.049 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535