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 3fsh_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMAGTALKR LMAEYKQLTL NPPEGIVAGP MNEENFFEWE ALIMGPEDTC DATA SEQUENCE FEFGVFPAIL SFPLDYPLSP PKMRFTCEMF HPNIYPDGRV CISILHAPGD DATA SEQUENCE DPMGYESSAE RWSPVQSVEK ILLSVVSMLA EPNDESGANV DASKMWRDDR DATA SEQUENCE EQFYKIAKQI VQKSLGL 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 0.000 174.580 174.600 -0.034 0.000 1.055 -1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 -1 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 0 H N 0.721 119.807 119.070 0.028 0.000 2.448 0 H HA 0.285 4.806 4.556 -0.057 0.000 0.292 0 H C 2.117 177.474 175.328 0.048 0.000 1.035 0 H CA 1.542 57.609 56.048 0.033 0.000 1.349 0 H CB 0.087 29.863 29.762 0.024 0.000 1.425 0 H HN 0.310 nan 8.280 nan 0.000 0.539 1 M N -0.040 119.665 119.600 0.175 0.000 2.254 1 M HA -0.041 4.404 4.480 -0.057 0.000 0.265 1 M C 2.156 178.547 176.300 0.152 0.000 1.066 1 M CA 1.359 56.741 55.300 0.136 0.000 1.123 1 M CB 0.083 32.745 32.600 0.103 0.000 1.388 1 M HN 0.315 nan 8.290 nan 0.000 0.425 2 A N 0.160 123.056 122.820 0.126 0.000 2.015 2 A HA 0.019 4.305 4.320 -0.057 0.000 0.219 2 A C 2.211 179.942 177.584 0.245 0.000 1.163 2 A CA 1.584 53.724 52.037 0.171 0.000 0.646 2 A CB -1.369 17.660 19.000 0.048 0.000 0.806 2 A HN 0.633 nan 8.150 nan 0.000 0.448 3 G N -1.195 107.698 108.800 0.155 0.000 2.403 3 G HA2 -0.081 3.845 3.960 -0.057 0.000 0.216 3 G HA3 -0.081 3.845 3.960 -0.057 0.000 0.216 3 G C 1.525 176.502 174.900 0.127 0.000 1.154 3 G CA 1.508 46.684 45.100 0.127 0.000 0.784 3 G HN 0.414 nan 8.290 nan 0.000 0.538 4 T N 1.651 116.289 114.554 0.139 0.000 2.746 4 T HA 0.017 4.332 4.350 -0.057 0.000 0.267 4 T C 2.829 177.605 174.700 0.127 0.000 1.039 4 T CA 1.477 63.645 62.100 0.113 0.000 1.142 4 T CB -0.325 68.604 68.868 0.102 0.000 0.866 4 T HN 0.351 nan 8.240 nan 0.000 0.444 5 A N 1.343 124.285 122.820 0.203 0.000 1.877 5 A HA 0.041 4.326 4.320 -0.057 0.000 0.216 5 A C 2.301 179.950 177.584 0.109 0.000 1.186 5 A CA 1.073 53.262 52.037 0.254 0.000 0.620 5 A CB -0.973 18.313 19.000 0.478 0.000 0.822 5 A HN 0.461 nan 8.150 nan 0.000 0.443 6 L N -0.718 120.563 121.223 0.096 0.000 2.081 6 L HA -0.236 4.070 4.340 -0.057 0.000 0.212 6 L C 2.601 179.437 176.870 -0.056 0.000 1.080 6 L CA 2.187 56.993 54.840 -0.057 0.000 0.754 6 L CB -0.335 41.727 42.059 0.006 0.000 0.893 6 L HN 0.502 nan 8.230 nan 0.000 0.433 7 K N -0.325 120.081 120.400 0.010 0.000 2.001 7 K HA -0.266 4.020 4.320 -0.057 0.000 0.208 7 K C 2.249 178.874 176.600 0.041 0.000 1.048 7 K CA 1.465 57.757 56.287 0.009 0.000 0.932 7 K CB -0.046 32.470 32.500 0.027 0.000 0.715 7 K HN 0.068 nan 8.250 nan 0.000 0.437 8 R N 1.015 121.557 120.500 0.070 0.000 2.083 8 R HA -0.121 4.185 4.340 -0.057 0.000 0.237 8 R C 2.098 178.494 176.300 0.160 0.000 1.137 8 R CA 1.363 57.523 56.100 0.101 0.000 0.951 8 R CB -0.877 29.475 30.300 0.087 0.000 0.851 8 R HN 0.148 nan 8.270 nan 0.000 0.434 9 L N 0.251 121.558 121.223 0.139 0.000 2.042 9 L HA -0.097 4.209 4.340 -0.057 0.000 0.210 9 L C 2.345 179.461 176.870 0.409 0.000 1.076 9 L CA 1.908 56.839 54.840 0.152 0.000 0.749 9 L CB -0.915 41.129 42.059 -0.024 0.000 0.893 9 L HN 0.354 nan 8.230 nan 0.000 0.432 10 M N -1.749 118.002 119.600 0.252 0.000 2.229 10 M HA -0.152 4.294 4.480 -0.057 0.000 0.264 10 M C 2.248 178.704 176.300 0.260 0.000 1.063 10 M CA 1.378 56.837 55.300 0.264 0.000 1.114 10 M CB -0.343 32.206 32.600 -0.085 0.000 1.387 10 M HN 0.288 nan 8.290 nan 0.000 0.420 11 A N 0.704 123.629 122.820 0.175 0.000 1.845 11 A HA -0.183 4.103 4.320 -0.057 0.000 0.215 11 A C 1.926 179.618 177.584 0.180 0.000 1.195 11 A CA 1.700 53.818 52.037 0.134 0.000 0.616 11 A CB -0.740 18.317 19.000 0.095 0.000 0.832 11 A HN 0.487 nan 8.150 nan 0.000 0.443 12 E N -1.535 118.807 120.200 0.237 0.000 2.058 12 E HA -0.254 4.061 4.350 -0.057 0.000 0.194 12 E C 1.940 178.767 176.600 0.379 0.000 0.997 12 E CA 1.674 58.240 56.400 0.277 0.000 0.801 12 E CB -0.411 29.454 29.700 0.275 0.000 0.746 12 E HN 0.754 nan 8.360 nan 0.000 0.450 13 Y N 1.994 122.522 120.300 0.380 0.000 2.128 13 Y HA -0.237 4.279 4.550 -0.058 0.000 0.284 13 Y C 2.014 177.982 175.900 0.113 0.000 1.154 13 Y CA 1.720 59.958 58.100 0.229 0.000 1.149 13 Y CB -0.119 38.435 38.460 0.156 0.000 0.976 13 Y HN -0.170 nan 8.280 nan 0.000 0.505 14 K N -0.587 119.799 120.400 -0.023 0.000 2.147 14 K HA -0.229 4.057 4.320 -0.057 0.000 0.205 14 K C 2.158 178.696 176.600 -0.103 0.000 1.049 14 K CA 1.374 57.564 56.287 -0.161 0.000 0.936 14 K CB -0.150 32.334 32.500 -0.027 0.000 0.722 14 K HN 0.254 nan 8.250 nan 0.000 0.446 15 Q N 1.041 120.838 119.800 -0.004 0.000 2.123 15 Q HA -0.024 4.282 4.340 -0.057 0.000 0.199 15 Q C 1.675 177.676 176.000 0.003 0.000 0.966 15 Q CA 1.331 57.141 55.803 0.012 0.000 0.845 15 Q CB -0.022 28.749 28.738 0.055 0.000 0.907 15 Q HN 0.289 nan 8.270 nan 0.000 0.439 16 L N -0.567 120.667 121.223 0.017 0.000 2.240 16 L HA -0.070 4.236 4.340 -0.057 0.000 0.211 16 L C 1.922 178.757 176.870 -0.057 0.000 1.106 16 L CA 1.371 56.228 54.840 0.027 0.000 0.793 16 L CB -0.264 41.871 42.059 0.126 0.000 0.927 16 L HN 0.203 nan 8.230 nan 0.000 0.446 17 T N -0.238 114.207 114.554 -0.181 0.000 2.896 17 T HA -0.116 4.199 4.350 -0.057 0.000 0.263 17 T C 1.742 176.371 174.700 -0.119 0.000 1.050 17 T CA 0.775 62.748 62.100 -0.212 0.000 1.140 17 T CB -0.049 68.575 68.868 -0.406 0.000 0.877 17 T HN 0.087 nan 8.240 nan 0.000 0.457 18 L N 1.615 122.780 121.223 -0.097 0.000 2.023 18 L HA 0.158 4.463 4.340 -0.057 0.000 0.205 18 L C -0.040 176.811 176.870 -0.031 0.000 1.073 18 L CA 1.657 56.463 54.840 -0.057 0.000 0.745 18 L CB -0.426 41.606 42.059 -0.044 0.000 0.900 18 L HN 0.112 nan 8.230 nan 0.000 0.435 19 N N 0.759 119.448 118.700 -0.018 0.000 2.918 19 N HA 0.276 4.981 4.740 -0.057 0.000 0.270 19 N C -2.638 172.879 175.510 0.011 0.000 1.536 19 N CA -1.198 51.852 53.050 -0.001 0.000 0.877 19 N CB 0.499 38.990 38.487 0.006 0.000 1.190 19 N HN 0.231 nan 8.380 nan 0.000 0.492 20 P HA 0.144 nan 4.420 nan 0.000 0.271 20 P C -2.487 174.834 177.300 0.035 0.000 1.216 20 P CA -0.855 62.260 63.100 0.025 0.000 0.771 20 P CB 0.477 32.186 31.700 0.015 0.000 0.864 21 P HA 0.128 nan 4.420 nan 0.000 0.275 21 P C 0.177 177.509 177.300 0.052 0.000 1.227 21 P CA -0.058 63.074 63.100 0.052 0.000 0.781 21 P CB 0.689 32.427 31.700 0.064 0.000 0.906 22 E N 1.331 121.560 120.200 0.049 0.000 2.558 22 E HA 0.045 4.361 4.350 -0.057 0.000 0.255 22 E C 1.377 178.015 176.600 0.063 0.000 0.968 22 E CA 1.508 57.938 56.400 0.051 0.000 0.939 22 E CB -0.204 29.527 29.700 0.051 0.000 0.921 22 E HN 0.824 nan 8.360 nan 0.000 0.477 23 G N 3.860 112.696 108.800 0.060 0.000 2.179 23 G HA2 -0.269 3.656 3.960 -0.057 0.000 0.257 23 G HA3 -0.269 3.656 3.960 -0.057 0.000 0.257 23 G C 0.261 175.207 174.900 0.077 0.000 1.010 23 G CA 0.459 45.602 45.100 0.070 0.000 0.736 23 G HN 0.471 nan 8.290 nan 0.000 0.513 24 I N -0.716 119.896 120.570 0.071 0.000 2.607 24 I HA 0.569 4.705 4.170 -0.057 0.000 0.290 24 I C -0.662 175.500 176.117 0.074 0.000 1.129 24 I CA -1.223 60.126 61.300 0.082 0.000 1.042 24 I CB 2.513 40.568 38.000 0.092 0.000 1.242 24 I HN 0.073 nan 8.210 nan 0.000 0.421 25 V N 5.785 125.745 119.914 0.077 0.000 2.488 25 V HA 0.913 4.999 4.120 -0.057 0.000 0.293 25 V C -0.986 175.161 176.094 0.089 0.000 1.027 25 V CA 0.071 62.411 62.300 0.067 0.000 0.862 25 V CB 1.403 33.249 31.823 0.039 0.000 1.008 25 V HN 0.843 nan 8.190 nan 0.000 0.428 26 A N 4.504 127.399 122.820 0.125 0.000 2.435 26 A HA 1.090 5.376 4.320 -0.057 0.000 0.304 26 A C 0.050 177.679 177.584 0.076 0.000 1.064 26 A CA -0.073 52.075 52.037 0.185 0.000 0.727 26 A CB 2.008 21.219 19.000 0.353 0.000 1.284 26 A HN 2.160 nan 8.150 nan 0.000 0.415 27 G N 0.132 108.827 108.800 -0.176 0.000 2.441 27 G HA2 0.598 4.524 3.960 -0.057 0.000 0.294 27 G HA3 0.598 4.524 3.960 -0.057 0.000 0.294 27 G C -3.637 170.538 174.900 -1.209 0.000 1.393 27 G CA -0.789 43.776 45.100 -0.891 0.000 0.796 27 G HN 0.509 nan 8.290 nan 0.000 0.494 28 P HA 0.296 nan 4.420 nan 0.000 0.275 28 P C 1.095 178.043 177.300 -0.587 0.000 1.228 28 P CA -0.276 62.084 63.100 -1.233 0.000 0.786 28 P CB 0.805 31.563 31.700 -1.570 0.000 0.927 29 M N 0.641 120.058 119.600 -0.305 0.000 2.077 29 M HA -0.113 4.333 4.480 -0.057 0.000 0.261 29 M C 0.714 176.911 176.300 -0.172 0.000 1.070 29 M CA 1.954 57.151 55.300 -0.172 0.000 1.125 29 M CB -0.408 32.148 32.600 -0.074 0.000 1.339 29 M HN 0.378 nan 8.290 nan 0.000 0.409 30 N N 0.187 118.793 118.700 -0.158 0.000 2.346 30 N HA 0.079 4.785 4.740 -0.057 0.000 0.289 30 N C 0.123 175.560 175.510 -0.122 0.000 1.027 30 N CA -0.282 52.703 53.050 -0.109 0.000 0.864 30 N CB 1.255 39.716 38.487 -0.044 0.000 1.370 30 N HN 0.209 nan 8.380 nan 0.000 0.481 31 E N 1.311 121.453 120.200 -0.097 0.000 2.401 31 E HA -0.179 4.137 4.350 -0.057 0.000 0.199 31 E C 0.204 176.883 176.600 0.130 0.000 1.023 31 E CA 1.070 57.479 56.400 0.015 0.000 0.859 31 E CB 0.084 29.833 29.700 0.082 0.000 0.780 31 E HN 0.499 nan 8.360 nan 0.000 0.523 32 E N 1.021 121.261 120.200 0.067 0.000 2.338 32 E HA -0.051 4.265 4.350 -0.057 0.000 0.197 32 E C -0.142 176.536 176.600 0.131 0.000 1.007 32 E CA 0.777 57.226 56.400 0.082 0.000 0.849 32 E CB -0.003 29.726 29.700 0.048 0.000 0.774 32 E HN 0.245 nan 8.360 nan 0.000 0.506 33 N N -0.583 118.204 118.700 0.146 0.000 2.581 33 N HA 0.072 4.778 4.740 -0.057 0.000 0.279 33 N C -1.170 174.471 175.510 0.219 0.000 1.124 33 N CA -0.308 52.876 53.050 0.224 0.000 0.833 33 N CB -0.023 38.568 38.487 0.174 0.000 1.338 33 N HN -0.191 nan 8.380 nan 0.000 0.533 34 F N 1.815 121.792 119.950 0.046 0.000 2.769 34 F HA 0.295 4.788 4.527 -0.057 0.000 0.304 34 F C 0.678 176.408 175.800 -0.117 0.000 1.158 34 F CA 0.120 58.060 58.000 -0.102 0.000 1.398 34 F CB -0.093 38.772 39.000 -0.226 0.000 1.094 34 F HN 0.494 nan 8.300 nan 0.000 0.553 35 F N -0.717 119.383 119.950 0.250 0.000 2.749 35 F HA 0.162 4.655 4.527 -0.058 0.000 0.300 35 F C 0.621 176.607 175.800 0.311 0.000 1.103 35 F CA 0.173 58.313 58.000 0.233 0.000 1.342 35 F CB 0.225 39.320 39.000 0.158 0.000 1.098 35 F HN -0.307 nan 8.300 nan 0.000 0.586 36 E N -0.071 120.365 120.200 0.394 0.000 2.141 36 E HA 0.148 4.464 4.350 -0.057 0.000 0.259 36 E C -1.294 175.509 176.600 0.338 0.000 0.883 36 E CA -0.305 56.274 56.400 0.298 0.000 0.744 36 E CB 0.812 30.605 29.700 0.155 0.000 1.150 36 E HN 0.004 nan 8.360 nan 0.000 0.420 37 W N 1.018 122.335 121.300 0.028 0.000 2.578 37 W HA 0.420 5.047 4.660 -0.055 0.000 0.353 37 W C 0.522 177.010 176.519 -0.052 0.000 1.088 37 W CA -0.745 56.577 57.345 -0.038 0.000 1.235 37 W CB 0.981 30.484 29.460 0.072 0.000 1.362 37 W HN 0.314 nan 8.180 nan 0.000 0.592 38 E N 1.067 121.360 120.200 0.156 0.000 2.210 38 E HA 0.682 4.998 4.350 -0.057 0.000 0.266 38 E C -1.292 175.367 176.600 0.098 0.000 0.883 38 E CA -0.640 55.805 56.400 0.075 0.000 0.761 38 E CB 1.601 31.308 29.700 0.011 0.000 1.156 38 E HN 0.463 nan 8.360 nan 0.000 0.412 39 A N 4.896 127.762 122.820 0.076 0.000 2.365 39 A HA 0.596 4.882 4.320 -0.057 0.000 0.318 39 A C -1.414 176.215 177.584 0.075 0.000 1.091 39 A CA -0.713 51.377 52.037 0.089 0.000 0.763 39 A CB 1.114 20.161 19.000 0.079 0.000 1.248 39 A HN 0.562 nan 8.150 nan 0.000 0.442 40 L N 3.717 124.995 121.223 0.090 0.000 2.319 40 L HA 0.418 4.724 4.340 -0.057 0.000 0.281 40 L C -1.032 175.913 176.870 0.125 0.000 1.005 40 L CA -0.352 54.550 54.840 0.104 0.000 0.828 40 L CB 1.284 43.382 42.059 0.065 0.000 1.227 40 L HN 0.530 nan 8.230 nan 0.000 0.415 41 I N 4.216 124.905 120.570 0.198 0.000 2.377 41 I HA 0.389 4.525 4.170 -0.057 0.000 0.293 41 I C 0.335 176.568 176.117 0.193 0.000 0.987 41 I CA -0.450 60.985 61.300 0.224 0.000 1.185 41 I CB 1.798 40.001 38.000 0.339 0.000 1.341 41 I HN 0.571 nan 8.210 nan 0.000 0.455 42 M N 3.846 123.527 119.600 0.135 0.000 2.318 42 M HA 0.463 4.909 4.480 -0.057 0.000 0.347 42 M C 0.444 176.851 176.300 0.178 0.000 1.175 42 M CA -0.399 54.951 55.300 0.083 0.000 1.075 42 M CB 1.669 34.318 32.600 0.081 0.000 1.614 42 M HN 0.756 nan 8.290 nan 0.000 0.456 43 G N 4.798 113.718 108.800 0.200 0.000 2.343 43 G HA2 0.312 4.238 3.960 -0.057 0.000 0.254 43 G HA3 0.312 4.238 3.960 -0.057 0.000 0.254 43 G C -2.790 172.218 174.900 0.180 0.000 1.277 43 G CA -0.914 44.377 45.100 0.319 0.000 0.909 43 G HN 0.429 nan 8.290 nan 0.000 0.502 44 P HA -0.049 nan 4.420 nan 0.000 0.261 44 P C 1.198 178.508 177.300 0.016 0.000 1.173 44 P CA -0.060 63.097 63.100 0.095 0.000 0.760 44 P CB 0.771 32.530 31.700 0.099 0.000 0.783 45 E N 2.194 122.411 120.200 0.028 0.000 2.257 45 E HA -0.277 4.039 4.350 -0.057 0.000 0.229 45 E C 0.115 176.630 176.600 -0.142 0.000 1.089 45 E CA 1.814 58.202 56.400 -0.020 0.000 0.947 45 E CB -0.137 29.602 29.700 0.065 0.000 0.808 45 E HN 0.550 nan 8.360 nan 0.000 0.471 46 D N 0.007 120.365 120.400 -0.070 0.000 2.963 46 D HA 0.111 4.717 4.640 -0.057 0.000 0.361 46 D C -0.285 175.981 176.300 -0.056 0.000 1.317 46 D CA 0.073 54.024 54.000 -0.082 0.000 0.832 46 D CB 0.627 41.411 40.800 -0.026 0.000 1.135 46 D HN 0.141 nan 8.370 nan 0.000 0.476 47 T N -3.182 111.328 114.554 -0.075 0.000 2.910 47 T HA 0.227 4.543 4.350 -0.057 0.000 0.287 47 T C 1.731 176.335 174.700 -0.160 0.000 1.050 47 T CA -0.653 61.428 62.100 -0.032 0.000 1.011 47 T CB 1.477 70.397 68.868 0.087 0.000 1.195 47 T HN 0.184 nan 8.240 nan 0.000 0.540 48 C N -0.831 118.305 119.300 -0.274 0.000 2.456 48 C HA 0.318 4.744 4.460 -0.057 0.000 0.279 48 C C 1.621 176.326 174.990 -0.476 0.000 1.427 48 C CA -0.387 58.292 59.018 -0.564 0.000 1.778 48 C CB -2.116 25.049 27.740 -0.958 0.000 1.842 48 C HN 0.712 nan 8.230 nan 0.000 0.531 49 F N 1.589 121.539 119.950 0.000 0.000 2.639 49 F HA 0.269 4.760 4.527 -0.059 0.000 0.300 49 F C 1.174 177.042 175.800 0.113 0.000 1.109 49 F CA -0.337 57.741 58.000 0.129 0.000 1.335 49 F CB -0.380 38.715 39.000 0.159 0.000 1.014 49 F HN 0.288 nan 8.300 nan 0.000 0.537 50 E N 1.361 121.568 120.200 0.012 0.000 2.694 50 E HA -0.172 4.144 4.350 -0.057 0.000 0.250 50 E C 0.407 176.860 176.600 -0.246 0.000 0.963 50 E CA 0.579 56.816 56.400 -0.273 0.000 0.949 50 E CB -0.129 29.219 29.700 -0.588 0.000 0.911 50 E HN 0.535 nan 8.360 nan 0.000 0.500 51 F N 0.341 120.326 119.950 0.058 0.000 2.619 51 F HA -0.242 4.251 4.527 -0.056 0.000 0.425 51 F C 1.116 176.853 175.800 -0.105 0.000 0.575 51 F CA 0.021 58.015 58.000 -0.011 0.000 1.289 51 F CB -1.634 37.362 39.000 -0.007 0.000 1.859 51 F HN 0.657 nan 8.300 nan 0.000 0.280 52 G N 1.240 110.038 108.800 -0.004 0.000 2.544 52 G HA2 0.410 4.336 3.960 -0.057 0.000 0.242 52 G HA3 0.410 4.336 3.960 -0.057 0.000 0.242 52 G C -0.521 173.843 174.900 -0.894 0.000 1.247 52 G CA -0.040 44.761 45.100 -0.497 0.000 0.840 52 G HN 0.069 nan 8.290 nan 0.000 0.578 53 V N 2.332 121.732 119.914 -0.856 0.000 2.326 53 V HA 0.337 4.423 4.120 -0.057 0.000 0.281 53 V C -1.009 174.772 176.094 -0.521 0.000 1.015 53 V CA -0.576 61.408 62.300 -0.527 0.000 0.823 53 V CB 0.501 32.203 31.823 -0.201 0.000 1.009 53 V HN 0.513 nan 8.190 nan 0.000 0.436 54 F N 6.959 126.977 119.950 0.113 0.000 2.388 54 F HA 0.580 5.074 4.527 -0.055 0.000 0.358 54 F C -2.111 173.848 175.800 0.265 0.000 1.122 54 F CA -3.119 54.978 58.000 0.161 0.000 1.056 54 F CB 1.569 40.606 39.000 0.062 0.000 1.155 54 F HN 0.261 nan 8.300 nan 0.000 0.461 55 P HA 0.553 nan 4.420 nan 0.000 0.294 55 P C -1.197 176.230 177.300 0.212 0.000 1.294 55 P CA -0.208 63.028 63.100 0.226 0.000 0.827 55 P CB 2.201 33.985 31.700 0.140 0.000 0.992 56 A N 3.773 126.604 122.820 0.019 0.000 2.532 56 A HA 0.809 5.094 4.320 -0.057 0.000 0.290 56 A C -0.997 176.521 177.584 -0.110 0.000 1.143 56 A CA -0.881 51.048 52.037 -0.178 0.000 0.728 56 A CB 1.306 19.909 19.000 -0.662 0.000 1.317 56 A HN 0.475 nan 8.150 nan 0.000 0.414 57 I N 0.500 120.991 120.570 -0.133 0.000 2.509 57 I HA 0.398 4.534 4.170 -0.057 0.000 0.293 57 I C -1.277 174.751 176.117 -0.148 0.000 1.020 57 I CA -0.498 60.755 61.300 -0.078 0.000 1.088 57 I CB 1.861 39.835 38.000 -0.044 0.000 1.267 57 I HN 0.468 nan 8.210 nan 0.000 0.430 58 L N 5.279 126.426 121.223 -0.126 0.000 2.325 58 L HA 0.429 4.735 4.340 -0.057 0.000 0.281 58 L C -0.377 176.265 176.870 -0.380 0.000 1.004 58 L CA -0.192 54.437 54.840 -0.351 0.000 0.823 58 L CB 1.869 43.660 42.059 -0.447 0.000 1.236 58 L HN 0.481 nan 8.230 nan 0.000 0.415 59 S N 3.017 118.438 115.700 -0.465 0.000 2.433 59 S HA 0.618 5.053 4.470 -0.057 0.000 0.310 59 S C -0.701 173.614 174.600 -0.474 0.000 1.097 59 S CA -0.430 57.601 58.200 -0.281 0.000 1.103 59 S CB 0.504 63.614 63.200 -0.151 0.000 0.992 59 S HN 0.197 nan 8.310 nan 0.000 0.469 60 F N 4.678 124.548 119.950 -0.132 0.000 2.420 60 F HA 0.455 4.949 4.527 -0.056 0.000 0.342 60 F C -1.716 174.144 175.800 0.101 0.000 1.113 60 F CA -2.241 55.668 58.000 -0.151 0.000 1.059 60 F CB 0.857 39.634 39.000 -0.372 0.000 1.128 60 F HN 0.313 nan 8.300 nan 0.000 0.475 61 P HA 0.165 nan 4.420 nan 0.000 0.276 61 P C 0.573 178.031 177.300 0.263 0.000 1.244 61 P CA -0.336 62.856 63.100 0.154 0.000 0.801 61 P CB 1.392 33.139 31.700 0.079 0.000 1.006 62 L N 0.693 121.962 121.223 0.077 0.000 2.450 62 L HA -0.112 4.193 4.340 -0.057 0.000 0.224 62 L C 1.636 178.624 176.870 0.198 0.000 1.149 62 L CA 1.305 56.182 54.840 0.061 0.000 0.816 62 L CB -0.676 41.324 42.059 -0.099 0.000 0.932 62 L HN 0.511 nan 8.230 nan 0.000 0.449 63 D N -1.813 118.702 120.400 0.192 0.000 2.342 63 D HA -0.121 4.485 4.640 -0.057 0.000 0.221 63 D C 0.584 177.027 176.300 0.238 0.000 1.101 63 D CA -0.505 53.603 54.000 0.179 0.000 0.837 63 D CB -0.102 40.768 40.800 0.117 0.000 0.938 63 D HN 0.155 nan 8.370 nan 0.000 0.508 64 Y N 3.180 123.602 120.300 0.203 0.000 2.702 64 Y HA 0.078 4.593 4.550 -0.058 0.000 0.336 64 Y C -1.538 174.483 175.900 0.201 0.000 1.235 64 Y CA -1.352 56.883 58.100 0.225 0.000 1.492 64 Y CB 0.884 39.497 38.460 0.255 0.000 1.308 64 Y HN -0.111 nan 8.280 nan 0.000 0.589 65 P HA 0.034 nan 4.420 nan 0.000 0.253 65 P C 0.657 178.017 177.300 0.100 0.000 1.459 65 P CA 0.569 63.298 63.100 -0.618 0.000 0.908 65 P CB 0.012 31.317 31.700 -0.658 0.000 1.470 66 L N -1.144 120.169 121.223 0.150 0.000 2.072 66 L HA 0.023 4.329 4.340 -0.057 0.000 0.205 66 L C 1.135 178.222 176.870 0.361 0.000 1.079 66 L CA 1.089 56.058 54.840 0.215 0.000 0.752 66 L CB -0.357 41.778 42.059 0.127 0.000 0.906 66 L HN -0.031 nan 8.230 nan 0.000 0.436 67 S N -0.312 115.538 115.700 0.250 0.000 2.537 67 S HA 0.422 4.858 4.470 -0.057 0.000 0.301 67 S C -2.318 172.085 174.600 -0.327 0.000 1.092 67 S CA -1.153 57.071 58.200 0.040 0.000 1.048 67 S CB 2.000 65.211 63.200 0.019 0.000 1.053 67 S HN -0.039 nan 8.310 nan 0.000 0.501 68 P HA 0.331 nan 4.420 nan 0.000 0.274 68 P C -2.701 174.163 177.300 -0.727 0.000 1.246 68 P CA -1.386 60.781 63.100 -1.555 0.000 0.795 68 P CB -0.174 30.710 31.700 -1.361 0.000 1.006 69 P HA 0.339 nan 4.420 nan 0.000 0.293 69 P C -0.755 176.211 177.300 -0.556 0.000 1.304 69 P CA -0.417 62.220 63.100 -0.771 0.000 0.767 69 P CB 1.078 31.883 31.700 -1.491 0.000 1.247 70 K N 0.013 120.111 120.400 -0.503 0.000 2.292 70 K HA 0.552 4.838 4.320 -0.057 0.000 0.257 70 K C -0.345 176.045 176.600 -0.349 0.000 0.940 70 K CA -0.617 55.468 56.287 -0.336 0.000 0.811 70 K CB 1.662 34.016 32.500 -0.243 0.000 1.120 70 K HN 0.438 nan 8.250 nan 0.000 0.428 71 M N 3.290 122.722 119.600 -0.279 0.000 2.311 71 M HA 0.362 4.808 4.480 -0.057 0.000 0.325 71 M C -1.195 174.969 176.300 -0.226 0.000 1.061 71 M CA -0.580 54.548 55.300 -0.286 0.000 0.957 71 M CB 1.281 33.697 32.600 -0.306 0.000 1.646 71 M HN 0.540 nan 8.290 nan 0.000 0.434 72 R N 4.332 124.693 120.500 -0.231 0.000 2.483 72 R HA 0.403 4.709 4.340 -0.057 0.000 0.303 72 R C -1.880 174.330 176.300 -0.150 0.000 0.987 72 R CA -0.500 55.518 56.100 -0.136 0.000 0.881 72 R CB 1.133 31.386 30.300 -0.079 0.000 1.177 72 R HN 0.629 nan 8.270 nan 0.000 0.451 73 F N 2.012 121.946 119.950 -0.028 0.000 2.529 73 F HA 0.083 4.574 4.527 -0.059 0.000 0.365 73 F C 1.665 177.471 175.800 0.010 0.000 1.102 73 F CA 0.839 58.832 58.000 -0.012 0.000 1.271 73 F CB 1.661 40.635 39.000 -0.042 0.000 1.120 73 F HN 0.546 nan 8.300 nan 0.000 0.579 74 T N 2.296 116.985 114.554 0.226 0.000 3.081 74 T HA 0.068 4.384 4.350 -0.057 0.000 0.250 74 T C 0.228 175.022 174.700 0.157 0.000 1.100 74 T CA 0.254 62.442 62.100 0.145 0.000 1.038 74 T CB -0.329 68.597 68.868 0.097 0.000 0.962 74 T HN 0.695 nan 8.240 nan 0.000 0.516 75 C N 0.746 120.174 119.300 0.212 0.000 2.531 75 C HA 0.795 5.220 4.460 -0.057 0.000 0.369 75 C C 0.046 175.108 174.990 0.120 0.000 1.258 75 C CA -1.615 57.502 59.018 0.165 0.000 1.876 75 C CB 0.798 28.668 27.740 0.217 0.000 2.256 75 C HN 0.213 nan 8.230 nan 0.000 0.510 76 E N 1.126 121.384 120.200 0.096 0.000 2.360 76 E HA 0.528 4.844 4.350 -0.057 0.000 0.269 76 E C -0.002 176.607 176.600 0.014 0.000 1.022 76 E CA 0.656 57.095 56.400 0.065 0.000 0.887 76 E CB 0.356 30.095 29.700 0.064 0.000 0.990 76 E HN 0.497 nan 8.360 nan 0.000 0.426 77 M N 1.888 121.481 119.600 -0.013 0.000 2.618 77 M HA 0.460 4.905 4.480 -0.057 0.000 0.281 77 M C -1.415 174.942 176.300 0.094 0.000 1.267 77 M CA -0.707 54.525 55.300 -0.114 0.000 0.845 77 M CB 1.700 34.079 32.600 -0.368 0.000 1.732 77 M HN 0.547 nan 8.290 nan 0.000 0.461 78 F N 3.070 122.967 119.950 -0.088 0.000 3.094 78 F HA 0.438 4.934 4.527 -0.053 0.000 0.385 78 F C -1.366 174.507 175.800 0.122 0.000 1.231 78 F CA -0.292 57.704 58.000 -0.007 0.000 1.207 78 F CB 0.269 39.222 39.000 -0.078 0.000 1.703 78 F HN 0.561 nan 8.300 nan 0.000 0.610 79 H N 5.890 124.816 119.070 -0.241 0.000 2.865 79 H HA 0.374 4.894 4.556 -0.059 0.000 0.362 79 H C -2.533 172.643 175.328 -0.254 0.000 1.114 79 H CA -1.861 54.077 56.048 -0.183 0.000 1.208 79 H CB 2.951 32.512 29.762 -0.335 0.000 1.727 79 H HN 0.169 nan 8.280 nan 0.000 0.534 80 P HA -0.125 nan 4.420 nan 0.000 0.217 80 P C -0.060 177.187 177.300 -0.088 0.000 1.148 80 P CA 1.682 64.591 63.100 -0.319 0.000 0.834 80 P CB 0.262 31.656 31.700 -0.510 0.000 0.783 81 N N -1.301 117.548 118.700 0.248 0.000 2.321 81 N HA 0.238 4.944 4.740 -0.057 0.000 0.242 81 N C -0.323 175.183 175.510 -0.007 0.000 1.141 81 N CA -0.056 53.033 53.050 0.064 0.000 0.864 81 N CB 0.118 38.633 38.487 0.046 0.000 1.100 81 N HN 0.135 nan 8.380 nan 0.000 0.510 82 I N 0.774 121.338 120.570 -0.009 0.000 2.478 82 I HA 0.245 4.381 4.170 -0.057 0.000 0.287 82 I C -0.663 175.465 176.117 0.018 0.000 1.042 82 I CA -0.962 60.355 61.300 0.028 0.000 1.067 82 I CB 1.099 39.096 38.000 -0.004 0.000 1.233 82 I HN -0.024 nan 8.210 nan 0.000 0.431 83 Y N 6.922 127.243 120.300 0.035 0.000 2.683 83 Y HA 0.020 4.536 4.550 -0.057 0.000 0.340 83 Y C -1.325 174.602 175.900 0.046 0.000 1.245 83 Y CA -0.728 57.394 58.100 0.037 0.000 1.485 83 Y CB 0.040 38.519 38.460 0.031 0.000 1.328 83 Y HN 0.449 nan 8.280 nan 0.000 0.603 84 P HA -0.215 nan 4.420 nan 0.000 0.218 84 P C 0.695 178.079 177.300 0.140 0.000 1.146 84 P CA 2.050 65.239 63.100 0.149 0.000 0.820 84 P CB 0.133 31.914 31.700 0.135 0.000 0.778 85 D N -2.552 117.941 120.400 0.154 0.000 2.340 85 D HA 0.072 4.678 4.640 -0.057 0.000 0.220 85 D C 1.463 177.826 176.300 0.106 0.000 1.039 85 D CA 0.788 54.851 54.000 0.105 0.000 0.866 85 D CB -0.586 40.254 40.800 0.067 0.000 0.913 85 D HN 0.249 nan 8.370 nan 0.000 0.523 86 G N 0.246 109.134 108.800 0.147 0.000 2.278 86 G HA2 -0.262 3.664 3.960 -0.057 0.000 0.210 86 G HA3 -0.262 3.664 3.960 -0.057 0.000 0.210 86 G C 0.314 175.319 174.900 0.175 0.000 1.000 86 G CA -0.298 44.901 45.100 0.165 0.000 0.635 86 G HN 0.384 nan 8.290 nan 0.000 0.495 87 R N 0.671 121.253 120.500 0.137 0.000 2.502 87 R HA 0.353 4.659 4.340 -0.057 0.000 0.292 87 R C 0.209 176.641 176.300 0.219 0.000 0.998 87 R CA 0.185 56.340 56.100 0.092 0.000 1.056 87 R CB 0.877 31.124 30.300 -0.089 0.000 0.939 87 R HN 0.122 nan 8.270 nan 0.000 0.411 88 V N 3.926 123.900 119.914 0.101 0.000 2.465 88 V HA 0.111 4.197 4.120 -0.057 0.000 0.279 88 V C 0.115 176.274 176.094 0.108 0.000 1.045 88 V CA -0.555 61.802 62.300 0.094 0.000 0.938 88 V CB 1.459 33.265 31.823 -0.028 0.000 0.986 88 V HN 0.855 nan 8.190 nan 0.000 0.467 89 C N 8.536 127.907 119.300 0.118 0.000 2.321 89 C HA 0.781 5.207 4.460 -0.057 0.000 0.323 89 C C -0.385 174.574 174.990 -0.052 0.000 1.191 89 C CA -0.544 58.548 59.018 0.124 0.000 1.455 89 C CB -1.530 26.368 27.740 0.263 0.000 2.083 89 C HN 0.820 nan 8.230 nan 0.000 0.442 90 I N 3.612 124.058 120.570 -0.207 0.000 2.994 90 I HA 0.550 4.686 4.170 -0.057 0.000 0.306 90 I C 0.951 176.795 176.117 -0.455 0.000 1.195 90 I CA -0.517 60.641 61.300 -0.238 0.000 1.001 90 I CB 1.755 39.676 38.000 -0.132 0.000 1.244 90 I HN 0.490 nan 8.210 nan 0.000 0.437 91 S N 3.161 118.696 115.700 -0.276 0.000 2.359 91 S HA -0.209 4.226 4.470 -0.057 0.000 0.224 91 S C 1.798 176.336 174.600 -0.104 0.000 1.035 91 S CA 1.493 59.570 58.200 -0.205 0.000 1.018 91 S CB -0.477 62.695 63.200 -0.047 0.000 0.876 91 S HN 0.800 nan 8.310 nan 0.000 0.448 92 I N 0.560 121.111 120.570 -0.033 0.000 2.623 92 I HA -0.066 4.070 4.170 -0.057 0.000 0.261 92 I C 1.510 177.723 176.117 0.160 0.000 1.204 92 I CA 1.263 62.618 61.300 0.092 0.000 1.444 92 I CB -0.049 38.008 38.000 0.095 0.000 1.094 92 I HN 0.355 nan 8.210 nan 0.000 0.451 93 L N -0.540 120.676 121.223 -0.012 0.000 2.640 93 L HA 0.159 4.465 4.340 -0.057 0.000 0.230 93 L C 0.152 177.073 176.870 0.086 0.000 1.123 93 L CA -0.163 54.661 54.840 -0.027 0.000 0.900 93 L CB -0.216 41.784 42.059 -0.098 0.000 1.146 93 L HN 0.214 nan 8.230 nan 0.000 0.484 94 H N -0.298 118.801 119.070 0.047 0.000 2.457 94 H HA 0.527 5.046 4.556 -0.063 0.000 0.335 94 H C 0.091 175.473 175.328 0.090 0.000 1.115 94 H CA -0.860 55.211 56.048 0.038 0.000 1.219 94 H CB 1.800 31.589 29.762 0.045 0.000 1.471 94 H HN 0.142 nan 8.280 nan 0.000 0.491 95 A N 4.018 126.948 122.820 0.183 0.000 2.322 95 A HA 0.249 4.534 4.320 -0.057 0.000 0.269 95 A C -2.242 175.425 177.584 0.140 0.000 1.094 95 A CA -1.657 50.484 52.037 0.174 0.000 0.807 95 A CB -0.103 18.962 19.000 0.110 0.000 1.047 95 A HN 0.509 nan 8.150 nan 0.000 0.487 96 P HA 0.259 nan 4.420 nan 0.000 0.257 96 P C 0.328 177.665 177.300 0.061 0.000 1.269 96 P CA 1.849 65.001 63.100 0.087 0.000 1.122 96 P CB -0.050 31.691 31.700 0.069 0.000 1.285 97 G N 1.797 110.629 108.800 0.054 0.000 2.678 97 G HA2 -0.081 3.845 3.960 -0.057 0.000 0.175 97 G HA3 -0.081 3.845 3.960 -0.057 0.000 0.175 97 G C -0.508 174.396 174.900 0.006 0.000 1.078 97 G CA -0.629 44.488 45.100 0.030 0.000 0.864 97 G HN 0.297 nan 8.290 nan 0.000 0.521 98 D N -0.605 119.788 120.400 -0.011 0.000 3.535 98 D HA 0.315 4.921 4.640 -0.057 0.000 0.189 98 D C 1.154 177.402 176.300 -0.087 0.000 1.133 98 D CA 0.189 54.142 54.000 -0.079 0.000 1.280 98 D CB 0.520 41.212 40.800 -0.179 0.000 1.013 98 D HN 0.156 nan 8.370 nan 0.000 0.328 99 D N -0.197 120.106 120.400 -0.163 0.000 2.589 99 D HA 0.171 4.777 4.640 -0.057 0.000 0.262 99 D C -1.798 174.493 176.300 -0.015 0.000 1.410 99 D CA 0.042 53.988 54.000 -0.090 0.000 1.044 99 D CB -0.980 39.755 40.800 -0.107 0.000 1.016 99 D HN 0.029 nan 8.370 nan 0.000 0.349 100 P HA 0.259 nan 4.420 nan 0.000 0.274 100 P C -0.711 176.655 177.300 0.111 0.000 1.264 100 P CA 0.142 63.297 63.100 0.093 0.000 0.795 100 P CB 0.396 32.187 31.700 0.151 0.000 1.064 101 M N -2.546 117.115 119.600 0.102 0.000 2.644 101 M HA 0.800 5.245 4.480 -0.057 0.000 0.273 101 M C -1.197 175.164 176.300 0.102 0.000 1.253 101 M CA -0.705 54.657 55.300 0.103 0.000 0.852 101 M CB 2.212 34.864 32.600 0.088 0.000 1.708 101 M HN 0.361 nan 8.290 nan 0.000 0.471 102 G N 0.294 109.160 108.800 0.110 0.000 2.739 102 G HA2 0.469 4.394 3.960 -0.057 0.000 0.292 102 G HA3 0.469 4.394 3.960 -0.057 0.000 0.292 102 G C -1.171 173.824 174.900 0.158 0.000 1.444 102 G CA -0.435 44.738 45.100 0.121 0.000 1.144 102 G HN 0.845 nan 8.290 nan 0.000 0.550 103 Y N 1.806 122.118 120.300 0.021 0.000 2.128 103 Y HA -0.155 4.402 4.550 0.011 0.000 0.284 103 Y C 2.522 178.431 175.900 0.016 0.000 1.154 103 Y CA 2.364 60.474 58.100 0.017 0.000 1.149 103 Y CB 0.321 38.789 38.460 0.014 0.000 0.976 103 Y HN 0.643 nan 8.280 nan 0.000 0.505 104 E N -0.144 120.146 120.200 0.150 0.000 2.405 104 E HA 0.008 4.324 4.350 -0.057 0.000 0.194 104 E C 0.188 176.803 176.600 0.026 0.000 1.149 104 E CA 0.568 57.008 56.400 0.068 0.000 0.933 104 E CB -1.106 28.639 29.700 0.075 0.000 1.028 104 E HN 0.263 nan 8.360 nan 0.000 0.487 105 S N -0.923 114.784 115.700 0.012 0.000 2.921 105 S HA 0.421 4.857 4.470 -0.057 0.000 0.244 105 S C 0.316 174.904 174.600 -0.020 0.000 1.291 105 S CA -0.801 57.403 58.200 0.007 0.000 1.010 105 S CB 0.838 64.056 63.200 0.030 0.000 1.255 105 S HN 0.014 nan 8.310 nan 0.000 0.492 106 S N 1.172 116.855 115.700 -0.028 0.000 2.603 106 S HA 0.562 4.997 4.470 -0.057 0.000 0.232 106 S C 1.153 175.732 174.600 -0.035 0.000 1.016 106 S CA 0.149 58.325 58.200 -0.040 0.000 0.976 106 S CB 0.684 63.855 63.200 -0.050 0.000 0.921 106 S HN 0.975 nan 8.310 nan 0.000 0.516 107 A N 0.377 123.181 122.820 -0.027 0.000 2.726 107 A HA 0.298 4.584 4.320 -0.057 0.000 0.192 107 A C 1.107 178.677 177.584 -0.023 0.000 1.412 107 A CA -0.160 51.857 52.037 -0.034 0.000 1.073 107 A CB 0.181 19.162 19.000 -0.032 0.000 1.331 107 A HN 0.248 nan 8.150 nan 0.000 0.537 108 E N 0.477 120.674 120.200 -0.004 0.000 2.021 108 E HA 0.009 4.325 4.350 -0.057 0.000 0.189 108 E C 0.502 177.122 176.600 0.032 0.000 0.980 108 E CA 0.199 56.606 56.400 0.011 0.000 0.803 108 E CB -0.101 29.609 29.700 0.016 0.000 0.766 108 E HN 0.276 nan 8.360 nan 0.000 0.449 109 R N 0.705 121.232 120.500 0.045 0.000 2.919 109 R HA -0.074 4.231 4.340 -0.057 0.000 0.271 109 R C 0.179 176.553 176.300 0.123 0.000 0.995 109 R CA 0.157 56.316 56.100 0.097 0.000 1.158 109 R CB -0.067 30.286 30.300 0.088 0.000 1.071 109 R HN 0.286 nan 8.270 nan 0.000 0.476 110 W N 1.055 122.366 121.300 0.018 0.000 2.251 110 W HA 0.234 4.857 4.660 -0.061 0.000 0.329 110 W C -0.593 175.933 176.519 0.010 0.000 1.234 110 W CA 0.100 57.456 57.345 0.019 0.000 1.228 110 W CB 0.918 30.399 29.460 0.036 0.000 1.135 110 W HN 0.605 nan 8.180 nan 0.000 0.576 111 S N 3.414 118.422 115.700 -1.152 0.000 2.611 111 S HA 0.353 4.788 4.470 -0.057 0.000 0.268 111 S C -2.577 171.401 174.600 -1.036 0.000 1.156 111 S CA -1.130 56.617 58.200 -0.756 0.000 0.817 111 S CB 2.219 65.196 63.200 -0.371 0.000 1.122 111 S HN 0.220 nan 8.310 nan 0.000 0.466 112 P HA 0.067 nan 4.420 nan 0.000 0.231 112 P C 1.040 178.108 177.300 -0.386 0.000 1.158 112 P CA 0.347 63.210 63.100 -0.395 0.000 0.763 112 P CB 0.119 31.702 31.700 -0.195 0.000 0.805 113 V N -1.513 118.160 119.914 -0.402 0.000 3.623 113 V HA 0.002 4.087 4.120 -0.057 0.000 0.271 113 V C 0.828 176.742 176.094 -0.300 0.000 1.248 113 V CA 0.860 62.992 62.300 -0.279 0.000 1.156 113 V CB -0.434 31.266 31.823 -0.206 0.000 0.870 113 V HN 0.068 nan 8.190 nan 0.000 0.453 114 Q N 0.942 120.431 119.800 -0.519 0.000 2.185 114 Q HA 0.556 4.862 4.340 -0.057 0.000 0.225 114 Q C -0.034 175.850 176.000 -0.192 0.000 0.983 114 Q CA 0.302 55.858 55.803 -0.411 0.000 0.950 114 Q CB 1.705 30.038 28.738 -0.675 0.000 1.176 114 Q HN 0.581 nan 8.270 nan 0.000 0.510 115 S N -2.507 113.231 115.700 0.063 0.000 2.625 115 S HA 0.266 4.702 4.470 -0.057 0.000 0.271 115 S C 0.577 175.347 174.600 0.284 0.000 1.161 115 S CA -0.236 58.094 58.200 0.218 0.000 0.820 115 S CB 0.596 63.870 63.200 0.124 0.000 1.137 115 S HN 0.437 nan 8.310 nan 0.000 0.470 116 V N -0.039 120.030 119.914 0.259 0.000 2.490 116 V HA -0.100 3.986 4.120 -0.057 0.000 0.250 116 V C 2.052 178.234 176.094 0.147 0.000 1.061 116 V CA 2.571 64.974 62.300 0.172 0.000 1.064 116 V CB -1.137 30.708 31.823 0.037 0.000 0.670 116 V HN 1.051 nan 8.190 nan 0.000 0.461 117 E N 0.475 120.764 120.200 0.149 0.000 2.077 117 E HA -0.259 4.057 4.350 -0.057 0.000 0.193 117 E C 2.254 178.914 176.600 0.099 0.000 0.989 117 E CA 1.681 58.154 56.400 0.123 0.000 0.800 117 E CB -0.207 29.558 29.700 0.109 0.000 0.746 117 E HN 0.710 nan 8.360 nan 0.000 0.452 118 K N 0.177 120.637 120.400 0.099 0.000 2.097 118 K HA -0.085 4.200 4.320 -0.057 0.000 0.205 118 K C 2.246 178.897 176.600 0.086 0.000 1.050 118 K CA 1.246 57.579 56.287 0.078 0.000 0.938 118 K CB -0.094 32.441 32.500 0.059 0.000 0.718 118 K HN 0.237 nan 8.250 nan 0.000 0.442 119 I N 0.924 121.565 120.570 0.118 0.000 2.090 119 I HA -0.310 3.826 4.170 -0.057 0.000 0.236 119 I C 2.065 178.210 176.117 0.046 0.000 1.064 119 I CA 0.961 62.315 61.300 0.089 0.000 1.324 119 I CB -0.291 37.759 38.000 0.083 0.000 1.044 119 I HN 0.062 nan 8.210 nan 0.000 0.399 120 L N -0.033 121.222 121.223 0.053 0.000 2.043 120 L HA -0.251 4.055 4.340 -0.057 0.000 0.212 120 L C 2.346 179.251 176.870 0.059 0.000 1.075 120 L CA 1.753 56.623 54.840 0.051 0.000 0.752 120 L CB -1.214 40.892 42.059 0.079 0.000 0.891 120 L HN 0.228 nan 8.230 nan 0.000 0.432 121 L N -1.249 120.011 121.223 0.062 0.000 2.056 121 L HA -0.154 4.152 4.340 -0.057 0.000 0.207 121 L C 2.782 179.678 176.870 0.044 0.000 1.078 121 L CA 1.754 56.628 54.840 0.057 0.000 0.749 121 L CB -1.315 40.777 42.059 0.054 0.000 0.901 121 L HN 0.332 nan 8.230 nan 0.000 0.433 122 S N -1.075 114.646 115.700 0.035 0.000 2.359 122 S HA -0.159 4.277 4.470 -0.057 0.000 0.224 122 S C 2.117 176.719 174.600 0.003 0.000 1.035 122 S CA 1.585 59.796 58.200 0.019 0.000 1.018 122 S CB -0.215 62.995 63.200 0.017 0.000 0.876 122 S HN 0.211 nan 8.310 nan 0.000 0.448 123 V N 1.622 121.537 119.914 0.002 0.000 2.287 123 V HA -0.160 3.926 4.120 -0.057 0.000 0.248 123 V C 2.483 178.576 176.094 -0.001 0.000 1.053 123 V CA 1.966 64.260 62.300 -0.010 0.000 1.027 123 V CB -0.801 31.031 31.823 0.014 0.000 0.646 123 V HN 0.458 nan 8.190 nan 0.000 0.447 124 V N -0.427 119.512 119.914 0.042 0.000 2.490 124 V HA -0.251 3.835 4.120 -0.057 0.000 0.250 124 V C 2.620 178.738 176.094 0.041 0.000 1.061 124 V CA 2.258 64.595 62.300 0.061 0.000 1.064 124 V CB -0.680 31.194 31.823 0.086 0.000 0.670 124 V HN 0.623 nan 8.190 nan 0.000 0.461 125 S N -0.511 115.206 115.700 0.029 0.000 2.368 125 S HA -0.221 4.215 4.470 -0.057 0.000 0.224 125 S C 2.041 176.650 174.600 0.015 0.000 1.029 125 S CA 1.934 60.152 58.200 0.030 0.000 0.988 125 S CB -0.337 62.878 63.200 0.025 0.000 0.838 125 S HN 0.581 nan 8.310 nan 0.000 0.462 126 M N 0.233 119.818 119.600 -0.025 0.000 2.202 126 M HA -0.073 4.373 4.480 -0.057 0.000 0.262 126 M C 1.158 177.432 176.300 -0.043 0.000 1.063 126 M CA 1.321 56.584 55.300 -0.062 0.000 1.097 126 M CB -0.126 32.377 32.600 -0.162 0.000 1.382 126 M HN 0.331 nan 8.290 nan 0.000 0.413 127 L N 0.138 121.312 121.223 -0.081 0.000 2.395 127 L HA 0.090 4.396 4.340 -0.057 0.000 0.218 127 L C 2.442 179.415 176.870 0.171 0.000 1.130 127 L CA 1.422 56.238 54.840 -0.039 0.000 0.826 127 L CB -1.048 40.943 42.059 -0.114 0.000 0.941 127 L HN 0.368 nan 8.230 nan 0.000 0.451 128 A N -1.642 121.243 122.820 0.108 0.000 1.973 128 A HA 0.130 4.415 4.320 -0.057 0.000 0.210 128 A C 0.874 178.518 177.584 0.101 0.000 1.200 128 A CA 0.341 52.449 52.037 0.120 0.000 0.707 128 A CB 0.168 19.223 19.000 0.091 0.000 0.862 128 A HN 0.225 nan 8.150 nan 0.000 0.461 129 E N 0.666 120.901 120.200 0.058 0.000 2.969 129 E HA 0.251 4.566 4.350 -0.057 0.000 0.213 129 E C -2.654 173.911 176.600 -0.060 0.000 1.107 129 E CA -1.962 54.460 56.400 0.037 0.000 1.007 129 E CB 0.339 30.065 29.700 0.044 0.000 1.326 129 E HN 0.191 nan 8.360 nan 0.000 0.432 130 P HA -0.041 nan 4.420 nan 0.000 0.258 130 P C -0.409 176.564 177.300 -0.546 0.000 1.563 130 P CA 0.003 62.710 63.100 -0.655 0.000 1.241 130 P CB -0.794 29.852 31.700 -1.757 0.000 1.811 131 N N 0.464 119.041 118.700 -0.205 0.000 2.402 131 N HA 0.034 4.740 4.740 -0.057 0.000 0.252 131 N C 0.080 175.516 175.510 -0.123 0.000 1.118 131 N CA -0.557 52.433 53.050 -0.100 0.000 0.945 131 N CB 0.123 38.594 38.487 -0.027 0.000 1.147 131 N HN 0.087 nan 8.380 nan 0.000 0.495 132 D N 0.742 121.074 120.400 -0.113 0.000 2.387 132 D HA -0.119 4.487 4.640 -0.057 0.000 0.257 132 D C 0.529 176.801 176.300 -0.047 0.000 1.198 132 D CA 0.202 54.146 54.000 -0.094 0.000 0.945 132 D CB 0.088 40.875 40.800 -0.020 0.000 0.907 132 D HN 0.465 nan 8.370 nan 0.000 0.518 133 E N 0.802 120.982 120.200 -0.033 0.000 1.937 133 E HA -0.157 4.159 4.350 -0.057 0.000 0.210 133 E C 0.636 177.227 176.600 -0.015 0.000 0.961 133 E CA 0.771 57.163 56.400 -0.012 0.000 0.883 133 E CB -1.013 28.687 29.700 -0.000 0.000 0.819 133 E HN 0.263 nan 8.360 nan 0.000 0.560 134 S N 1.278 116.974 115.700 -0.006 0.000 3.829 134 S HA 0.146 4.581 4.470 -0.057 0.000 0.250 134 S C 0.296 174.861 174.600 -0.057 0.000 1.263 134 S CA 0.066 58.265 58.200 -0.001 0.000 0.955 134 S CB -1.161 62.069 63.200 0.051 0.000 1.611 134 S HN 0.393 nan 8.310 nan 0.000 0.483 135 G N 2.889 111.646 108.800 -0.072 0.000 2.472 135 G HA2 0.324 4.250 3.960 -0.057 0.000 0.291 135 G HA3 0.324 4.250 3.960 -0.057 0.000 0.291 135 G C 1.016 175.797 174.900 -0.200 0.000 0.898 135 G CA 0.052 45.082 45.100 -0.117 0.000 1.645 135 G HN 0.809 nan 8.290 nan 0.000 0.459 136 A N 2.952 125.576 122.820 -0.327 0.000 2.119 136 A HA 0.038 4.323 4.320 -0.057 0.000 0.217 136 A C 1.401 178.668 177.584 -0.528 0.000 1.153 136 A CA 0.467 52.053 52.037 -0.751 0.000 0.692 136 A CB 0.095 18.430 19.000 -1.108 0.000 0.799 136 A HN 0.554 nan 8.150 nan 0.000 0.458 137 N N 0.194 118.727 118.700 -0.278 0.000 2.573 137 N HA 0.305 5.010 4.740 -0.057 0.000 0.262 137 N C 0.689 176.132 175.510 -0.112 0.000 1.029 137 N CA -0.105 52.848 53.050 -0.161 0.000 0.882 137 N CB 1.807 40.201 38.487 -0.155 0.000 1.204 137 N HN -0.092 nan 8.380 nan 0.000 0.519 138 V N 2.631 122.511 119.914 -0.056 0.000 2.261 138 V HA -0.201 3.885 4.120 -0.057 0.000 0.246 138 V C 1.697 177.801 176.094 0.016 0.000 1.047 138 V CA 1.520 63.809 62.300 -0.019 0.000 1.015 138 V CB -0.277 31.550 31.823 0.007 0.000 0.642 138 V HN 0.584 nan 8.190 nan 0.000 0.446 139 D N 0.824 121.263 120.400 0.064 0.000 2.116 139 D HA -0.188 4.417 4.640 -0.057 0.000 0.193 139 D C 2.243 178.637 176.300 0.157 0.000 0.998 139 D CA 1.929 56.023 54.000 0.157 0.000 0.836 139 D CB -0.303 40.659 40.800 0.270 0.000 0.951 139 D HN 0.475 nan 8.370 nan 0.000 0.449 140 A N 0.778 123.536 122.820 -0.103 0.000 1.930 140 A HA -0.133 4.152 4.320 -0.057 0.000 0.217 140 A C 2.509 180.052 177.584 -0.069 0.000 1.175 140 A CA 1.715 53.486 52.037 -0.444 0.000 0.627 140 A CB -0.479 17.977 19.000 -0.906 0.000 0.815 140 A HN 0.138 nan 8.150 nan 0.000 0.443 141 S N -0.012 115.642 115.700 -0.076 0.000 2.348 141 S HA -0.145 4.290 4.470 -0.057 0.000 0.221 141 S C 2.088 176.722 174.600 0.055 0.000 1.033 141 S CA 1.449 59.633 58.200 -0.027 0.000 1.010 141 S CB -0.220 62.952 63.200 -0.046 0.000 0.891 141 S HN 0.491 nan 8.310 nan 0.000 0.442 142 K N 1.238 121.672 120.400 0.057 0.000 2.009 142 K HA -0.060 4.226 4.320 -0.057 0.000 0.210 142 K C 2.162 178.816 176.600 0.090 0.000 1.049 142 K CA 1.359 57.685 56.287 0.064 0.000 0.929 142 K CB -0.772 31.770 32.500 0.069 0.000 0.714 142 K HN 0.393 nan 8.250 nan 0.000 0.440 143 M N -0.103 119.603 119.600 0.176 0.000 2.159 143 M HA -0.155 4.291 4.480 -0.057 0.000 0.263 143 M C 2.059 178.466 176.300 0.179 0.000 1.063 143 M CA 1.494 56.939 55.300 0.242 0.000 1.110 143 M CB -0.233 32.654 32.600 0.477 0.000 1.374 143 M HN 0.351 nan 8.290 nan 0.000 0.411 144 W N 1.264 122.512 121.300 -0.087 0.000 2.338 144 W HA -0.240 4.382 4.660 -0.063 0.000 0.304 144 W C 2.263 178.627 176.519 -0.259 0.000 1.212 144 W CA 1.789 58.881 57.345 -0.421 0.000 1.264 144 W CB -0.354 28.718 29.460 -0.647 0.000 1.142 144 W HN 0.287 nan 8.180 nan 0.000 0.512 145 R N 0.349 120.758 120.500 -0.152 0.000 2.057 145 R HA -0.100 4.206 4.340 -0.057 0.000 0.224 145 R C 1.746 177.940 176.300 -0.175 0.000 1.136 145 R CA 1.738 57.724 56.100 -0.190 0.000 0.968 145 R CB -0.655 29.617 30.300 -0.048 0.000 0.863 145 R HN -0.036 nan 8.270 nan 0.000 0.433 146 D N 0.533 120.879 120.400 -0.090 0.000 2.084 146 D HA -0.117 4.488 4.640 -0.057 0.000 0.199 146 D C 0.235 176.480 176.300 -0.091 0.000 0.981 146 D CA 1.276 55.233 54.000 -0.071 0.000 0.841 146 D CB -0.180 40.608 40.800 -0.020 0.000 0.997 146 D HN 0.159 nan 8.370 nan 0.000 0.454 147 D N -0.501 119.862 120.400 -0.061 0.000 2.483 147 D HA 0.123 4.728 4.640 -0.057 0.000 0.281 147 D C 0.952 177.200 176.300 -0.086 0.000 1.174 147 D CA -0.285 53.677 54.000 -0.064 0.000 0.938 147 D CB 0.336 41.133 40.800 -0.004 0.000 1.002 147 D HN -0.135 nan 8.370 nan 0.000 0.501 148 R N 1.637 121.986 120.500 -0.252 0.000 2.120 148 R HA -0.171 4.135 4.340 -0.057 0.000 0.234 148 R C 1.747 177.824 176.300 -0.371 0.000 1.123 148 R CA 1.839 57.693 56.100 -0.411 0.000 0.975 148 R CB 0.141 29.989 30.300 -0.753 0.000 0.866 148 R HN 0.391 nan 8.270 nan 0.000 0.446 149 E N -0.125 119.908 120.200 -0.278 0.000 2.118 149 E HA -0.273 4.043 4.350 -0.057 0.000 0.195 149 E C 1.909 178.484 176.600 -0.042 0.000 0.992 149 E CA 1.363 57.649 56.400 -0.189 0.000 0.804 149 E CB -0.064 29.565 29.700 -0.119 0.000 0.741 149 E HN 0.306 nan 8.360 nan 0.000 0.458 150 Q N -0.297 119.507 119.800 0.005 0.000 2.046 150 Q HA -0.141 4.165 4.340 -0.057 0.000 0.200 150 Q C 2.020 178.109 176.000 0.148 0.000 0.975 150 Q CA 1.405 57.245 55.803 0.061 0.000 0.836 150 Q CB -0.432 28.345 28.738 0.064 0.000 0.896 150 Q HN 0.439 nan 8.270 nan 0.000 0.428 151 F N 0.238 120.253 119.950 0.108 0.000 2.120 151 F HA -0.291 4.204 4.527 -0.054 0.000 0.300 151 F C 1.961 177.971 175.800 0.349 0.000 1.095 151 F CA 1.601 59.782 58.000 0.302 0.000 1.249 151 F CB -0.370 38.839 39.000 0.348 0.000 0.995 151 F HN 0.158 nan 8.300 nan 0.000 0.480 152 Y N 0.035 120.465 120.300 0.216 0.000 2.242 152 Y HA -0.226 4.289 4.550 -0.058 0.000 0.291 152 Y C 2.443 178.317 175.900 -0.044 0.000 1.137 152 Y CA 0.591 58.729 58.100 0.064 0.000 1.181 152 Y CB -0.258 38.237 38.460 0.059 0.000 0.989 152 Y HN -0.056 nan 8.280 nan 0.000 0.527 153 K N 0.495 120.978 120.400 0.138 0.000 2.063 153 K HA -0.197 4.088 4.320 -0.057 0.000 0.208 153 K C 1.837 178.417 176.600 -0.034 0.000 1.048 153 K CA 1.426 57.735 56.287 0.036 0.000 0.928 153 K CB -0.410 32.098 32.500 0.014 0.000 0.713 153 K HN 0.429 nan 8.250 nan 0.000 0.442 154 I N 0.877 121.393 120.570 -0.090 0.000 2.286 154 I HA -0.206 3.929 4.170 -0.057 0.000 0.245 154 I C 2.556 178.579 176.117 -0.157 0.000 1.104 154 I CA 0.812 61.998 61.300 -0.190 0.000 1.397 154 I CB -0.404 37.361 38.000 -0.392 0.000 1.072 154 I HN 0.069 nan 8.210 nan 0.000 0.417 155 A N 1.099 123.789 122.820 -0.216 0.000 1.908 155 A HA -0.297 3.989 4.320 -0.057 0.000 0.218 155 A C 2.256 179.774 177.584 -0.110 0.000 1.181 155 A CA 2.212 54.090 52.037 -0.265 0.000 0.627 155 A CB -0.512 18.087 19.000 -0.669 0.000 0.818 155 A HN 0.297 nan 8.150 nan 0.000 0.445 156 K N -0.168 120.178 120.400 -0.089 0.000 2.074 156 K HA -0.246 4.040 4.320 -0.057 0.000 0.209 156 K C 2.133 178.744 176.600 0.018 0.000 1.048 156 K CA 2.244 58.513 56.287 -0.029 0.000 0.926 156 K CB -0.368 32.121 32.500 -0.017 0.000 0.713 156 K HN 0.435 nan 8.250 nan 0.000 0.444 157 Q N 0.076 119.878 119.800 0.005 0.000 2.119 157 Q HA -0.008 4.297 4.340 -0.057 0.000 0.201 157 Q C 1.856 177.896 176.000 0.066 0.000 0.972 157 Q CA 1.498 57.313 55.803 0.020 0.000 0.847 157 Q CB -0.111 28.618 28.738 -0.015 0.000 0.903 157 Q HN 0.364 nan 8.270 nan 0.000 0.433 158 I N 0.309 120.937 120.570 0.097 0.000 2.127 158 I HA -0.243 3.892 4.170 -0.057 0.000 0.241 158 I C 2.354 178.652 176.117 0.301 0.000 1.075 158 I CA 1.659 63.076 61.300 0.195 0.000 1.334 158 I CB -1.611 36.548 38.000 0.265 0.000 1.040 158 I HN 0.342 nan 8.210 nan 0.000 0.405 159 V N -0.325 119.778 119.914 0.315 0.000 2.548 159 V HA -0.224 3.862 4.120 -0.057 0.000 0.249 159 V C 2.275 178.446 176.094 0.128 0.000 1.055 159 V CA 1.367 63.832 62.300 0.275 0.000 1.065 159 V CB -0.596 31.378 31.823 0.252 0.000 0.681 159 V HN 0.410 nan 8.190 nan 0.000 0.462 160 Q N 0.292 120.154 119.800 0.103 0.000 2.050 160 Q HA -0.222 4.084 4.340 -0.057 0.000 0.202 160 Q C 2.423 178.457 176.000 0.056 0.000 0.980 160 Q CA 2.325 58.167 55.803 0.065 0.000 0.840 160 Q CB -0.266 28.502 28.738 0.049 0.000 0.898 160 Q HN 0.725 nan 8.270 nan 0.000 0.424 161 K N 0.264 120.705 120.400 0.069 0.000 2.148 161 K HA -0.135 4.151 4.320 -0.057 0.000 0.204 161 K C 2.163 178.799 176.600 0.061 0.000 1.050 161 K CA 1.440 57.763 56.287 0.060 0.000 0.942 161 K CB -0.030 32.509 32.500 0.065 0.000 0.724 161 K HN 0.202 nan 8.250 nan 0.000 0.446 162 S N 0.307 116.055 115.700 0.079 0.000 2.423 162 S HA -0.071 4.365 4.470 -0.057 0.000 0.231 162 S C 1.702 176.292 174.600 -0.017 0.000 1.014 162 S CA 0.684 58.907 58.200 0.039 0.000 0.965 162 S CB -0.192 63.005 63.200 -0.003 0.000 0.785 162 S HN 0.333 nan 8.310 nan 0.000 0.495 163 L N 0.852 122.069 121.223 -0.009 0.000 2.607 163 L HA 0.346 4.651 4.340 -0.057 0.000 0.228 163 L C 1.666 178.534 176.870 -0.002 0.000 1.123 163 L CA 0.215 55.044 54.840 -0.017 0.000 0.890 163 L CB -0.584 41.471 42.059 -0.008 0.000 1.103 163 L HN 0.549 nan 8.230 nan 0.000 0.468 164 G N 1.251 110.057 108.800 0.010 0.000 2.283 164 G HA2 -0.278 3.648 3.960 -0.057 0.000 0.280 164 G HA3 -0.278 3.648 3.960 -0.057 0.000 0.280 164 G C 0.145 175.051 174.900 0.009 0.000 1.029 164 G CA 0.388 45.495 45.100 0.011 0.000 0.840 164 G HN 0.264 nan 8.290 nan 0.000 0.505 165 L N 0.000 121.231 121.223 0.013 0.000 2.949 165 L HA 0.000 4.306 4.340 -0.057 0.000 0.249 165 L CA 0.000 54.847 54.840 0.012 0.000 0.813 165 L CB 0.000 42.068 42.059 0.014 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502