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 3q10_1_D DATA FIRST_RESID 0 DATA SEQUENCE AMLIIETLPL LRQQIRRWRQ EGKRIALVPT MGNLHEGHMT LVDEAKTRAD DATA SEQUENCE VVVVTIFVNP LQFERPDDLA HYPRTLQEDC EKLTRHGADL VFAPAAADIY DATA SEQUENCE PAGLEKQTYV DVPALSTILE GASRPGHFRG VSTIVSKLFN LIQPDVACFG DATA SEQUENCE EKDYQQLALI RKMVADMGYD INIVGVPTXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX PDELFIRXXX DATA SEQUENCE XXXXXXXXXX XXVILMAAXX XXARLIDNQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.621 177.584 0.061 0.000 1.274 0 A CA 0.000 52.064 52.037 0.045 0.000 0.836 0 A CB 0.000 19.023 19.000 0.038 0.000 0.831 1 M N 3.780 123.415 119.600 0.059 0.000 2.246 1 M HA 0.388 4.867 4.480 -0.001 0.000 0.350 1 M C -0.938 175.406 176.300 0.074 0.000 1.406 1 M CA 0.142 55.486 55.300 0.074 0.000 1.089 1 M CB -0.047 32.592 32.600 0.066 0.000 1.782 1 M HN 0.647 nan 8.290 nan 0.000 0.457 2 L N 6.445 127.725 121.223 0.095 0.000 2.395 2 L HA 0.425 4.764 4.340 -0.001 0.000 0.269 2 L C -0.521 176.396 176.870 0.079 0.000 1.133 2 L CA -0.334 54.550 54.840 0.074 0.000 0.812 2 L CB 0.970 43.068 42.059 0.065 0.000 1.125 2 L HN 0.681 nan 8.230 nan 0.000 0.452 3 I N 4.034 124.641 120.570 0.061 0.000 2.439 3 I HA 0.418 4.588 4.170 -0.001 0.000 0.285 3 I C -0.563 175.594 176.117 0.068 0.000 1.021 3 I CA -0.187 61.153 61.300 0.066 0.000 1.091 3 I CB 1.788 39.815 38.000 0.044 0.000 1.242 3 I HN 0.419 nan 8.210 nan 0.000 0.439 4 I N 5.722 126.362 120.570 0.115 0.000 2.465 4 I HA 0.305 4.474 4.170 -0.001 0.000 0.291 4 I C 0.529 176.755 176.117 0.182 0.000 1.014 4 I CA -0.264 61.121 61.300 0.142 0.000 1.093 4 I CB 2.321 40.413 38.000 0.152 0.000 1.267 4 I HN 0.660 nan 8.210 nan 0.000 0.431 5 E N 2.132 122.392 120.200 0.099 0.000 2.447 5 E HA 0.044 4.394 4.350 -0.001 0.000 0.204 5 E C 0.269 176.908 176.600 0.065 0.000 0.977 5 E CA 0.190 56.593 56.400 0.006 0.000 0.950 5 E CB 0.849 30.535 29.700 -0.023 0.000 0.975 5 E HN 0.740 nan 8.360 nan 0.000 0.496 6 T N -1.945 112.694 114.554 0.142 0.000 2.945 6 T HA 0.308 4.658 4.350 -0.001 0.000 0.286 6 T C 0.800 175.601 174.700 0.170 0.000 1.025 6 T CA -0.716 61.457 62.100 0.120 0.000 1.039 6 T CB 1.677 70.572 68.868 0.045 0.000 1.068 6 T HN -0.204 nan 8.240 nan 0.000 0.497 7 L N 1.862 123.148 121.223 0.104 0.000 2.072 7 L HA 0.204 4.543 4.340 -0.001 0.000 0.205 7 L C -0.669 176.176 176.870 -0.041 0.000 1.079 7 L CA 1.225 56.082 54.840 0.028 0.000 0.752 7 L CB -1.654 40.414 42.059 0.015 0.000 0.906 7 L HN 0.558 nan 8.230 nan 0.000 0.436 8 P HA -0.132 nan 4.420 nan 0.000 0.217 8 P C 2.071 179.335 177.300 -0.061 0.000 1.150 8 P CA 1.254 64.328 63.100 -0.042 0.000 0.832 8 P CB 0.086 31.769 31.700 -0.027 0.000 0.787 9 L N -1.601 119.594 121.223 -0.048 0.000 2.093 9 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 9 L C 2.330 179.130 176.870 -0.115 0.000 1.085 9 L CA 0.826 55.627 54.840 -0.066 0.000 0.755 9 L CB -0.904 41.136 42.059 -0.032 0.000 0.904 9 L HN 0.007 nan 8.230 nan 0.000 0.435 10 L N 0.259 121.400 121.223 -0.137 0.000 2.046 10 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 10 L C 2.716 179.439 176.870 -0.245 0.000 1.077 10 L CA 1.741 56.424 54.840 -0.261 0.000 0.747 10 L CB -0.549 41.189 42.059 -0.535 0.000 0.896 10 L HN 0.110 nan 8.230 nan 0.000 0.432 11 R N -1.095 119.292 120.500 -0.189 0.000 2.092 11 R HA -0.193 4.147 4.340 -0.001 0.000 0.231 11 R C 2.427 178.643 176.300 -0.141 0.000 1.119 11 R CA 1.650 57.661 56.100 -0.148 0.000 0.970 11 R CB -0.279 29.958 30.300 -0.106 0.000 0.864 11 R HN 0.581 nan 8.270 nan 0.000 0.440 12 Q N -0.166 119.550 119.800 -0.141 0.000 2.124 12 Q HA -0.253 4.086 4.340 -0.001 0.000 0.202 12 Q C 1.939 177.815 176.000 -0.208 0.000 0.977 12 Q CA 1.872 57.590 55.803 -0.140 0.000 0.850 12 Q CB 0.113 28.780 28.738 -0.119 0.000 0.901 12 Q HN 0.242 nan 8.270 nan 0.000 0.429 13 Q N -0.047 119.580 119.800 -0.289 0.000 2.137 13 Q HA -0.074 4.266 4.340 -0.001 0.000 0.198 13 Q C 1.766 177.443 176.000 -0.538 0.000 0.960 13 Q CA 1.067 56.569 55.803 -0.502 0.000 0.847 13 Q CB 0.007 28.382 28.738 -0.604 0.000 0.915 13 Q HN 0.363 nan 8.270 nan 0.000 0.448 14 I N 0.323 120.714 120.570 -0.299 0.000 2.252 14 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 14 I C 2.148 178.242 176.117 -0.038 0.000 1.102 14 I CA 1.304 62.545 61.300 -0.098 0.000 1.385 14 I CB -0.908 37.058 38.000 -0.057 0.000 1.064 14 I HN 0.287 nan 8.210 nan 0.000 0.414 15 R N 0.133 120.586 120.500 -0.080 0.000 2.105 15 R HA -0.151 4.189 4.340 -0.001 0.000 0.239 15 R C 2.418 178.697 176.300 -0.035 0.000 1.135 15 R CA 1.175 57.248 56.100 -0.044 0.000 0.967 15 R CB -0.199 30.068 30.300 -0.056 0.000 0.861 15 R HN 0.364 nan 8.270 nan 0.000 0.442 16 R N -0.522 119.919 120.500 -0.098 0.000 2.066 16 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 16 R C 2.050 178.381 176.300 0.050 0.000 1.131 16 R CA 1.265 57.320 56.100 -0.076 0.000 0.955 16 R CB -0.159 30.034 30.300 -0.178 0.000 0.851 16 R HN 0.280 nan 8.270 nan 0.000 0.432 17 W N 1.235 122.523 121.300 -0.021 0.000 2.338 17 W HA -0.109 4.550 4.660 -0.001 0.000 0.304 17 W C 2.130 178.638 176.519 -0.018 0.000 1.212 17 W CA 0.866 58.200 57.345 -0.019 0.000 1.264 17 W CB -0.629 28.819 29.460 -0.021 0.000 1.142 17 W HN 0.138 nan 8.180 nan 0.000 0.512 18 R N -0.122 120.500 120.500 0.204 0.000 2.092 18 R HA -0.141 4.199 4.340 -0.001 0.000 0.231 18 R C 2.163 178.506 176.300 0.072 0.000 1.119 18 R CA 1.404 57.569 56.100 0.109 0.000 0.970 18 R CB -0.545 29.799 30.300 0.074 0.000 0.864 18 R HN 0.275 nan 8.270 nan 0.000 0.440 19 Q N 0.451 120.288 119.800 0.062 0.000 2.124 19 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 19 Q C 1.435 177.465 176.000 0.049 0.000 0.977 19 Q CA 1.601 57.429 55.803 0.041 0.000 0.850 19 Q CB 0.100 28.852 28.738 0.024 0.000 0.901 19 Q HN 0.497 nan 8.270 nan 0.000 0.429 20 E N -0.670 119.577 120.200 0.078 0.000 2.437 20 E HA 0.110 4.459 4.350 -0.001 0.000 0.189 20 E C 0.603 177.241 176.600 0.063 0.000 1.054 20 E CA 0.411 56.857 56.400 0.076 0.000 0.874 20 E CB 0.276 30.038 29.700 0.104 0.000 1.011 20 E HN 0.291 nan 8.360 nan 0.000 0.474 21 G N 1.812 110.646 108.800 0.056 0.000 2.153 21 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.252 21 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.252 21 G C 0.029 174.936 174.900 0.011 0.000 0.994 21 G CA 0.352 45.469 45.100 0.030 0.000 0.698 21 G HN 0.237 nan 8.290 nan 0.000 0.521 22 K N -0.129 120.279 120.400 0.014 0.000 2.237 22 K HA 0.305 4.624 4.320 -0.001 0.000 0.270 22 K C 0.718 177.271 176.600 -0.079 0.000 1.015 22 K CA -0.570 55.678 56.287 -0.064 0.000 0.949 22 K CB 1.022 33.424 32.500 -0.164 0.000 0.976 22 K HN 0.322 nan 8.250 nan 0.000 0.472 23 R N 2.865 123.298 120.500 -0.111 0.000 2.297 23 R HA 0.286 4.625 4.340 -0.001 0.000 0.308 23 R C -0.510 175.700 176.300 -0.151 0.000 1.029 23 R CA -0.289 55.752 56.100 -0.099 0.000 0.929 23 R CB 0.427 30.678 30.300 -0.080 0.000 1.046 23 R HN 0.513 nan 8.270 nan 0.000 0.461 24 I N 3.534 124.035 120.570 -0.116 0.000 2.404 24 I HA 0.411 4.580 4.170 -0.001 0.000 0.293 24 I C -0.275 175.787 176.117 -0.092 0.000 0.992 24 I CA -0.849 60.373 61.300 -0.131 0.000 1.149 24 I CB 1.999 39.971 38.000 -0.046 0.000 1.315 24 I HN 0.662 nan 8.210 nan 0.000 0.446 25 A N 6.654 129.414 122.820 -0.099 0.000 2.330 25 A HA 0.800 5.120 4.320 -0.001 0.000 0.327 25 A C -1.224 176.336 177.584 -0.040 0.000 1.155 25 A CA -0.488 51.509 52.037 -0.067 0.000 0.803 25 A CB 1.543 20.501 19.000 -0.069 0.000 1.208 25 A HN 0.596 nan 8.150 nan 0.000 0.477 26 L N 2.882 124.091 121.223 -0.022 0.000 2.341 26 L HA 0.725 5.065 4.340 -0.001 0.000 0.278 26 L C -1.141 175.688 176.870 -0.067 0.000 1.005 26 L CA -0.282 54.561 54.840 0.004 0.000 0.818 26 L CB 2.048 44.157 42.059 0.083 0.000 1.259 26 L HN 0.368 nan 8.230 nan 0.000 0.418 27 V N 6.564 126.437 119.914 -0.069 0.000 2.305 27 V HA 0.435 4.554 4.120 -0.001 0.000 0.275 27 V C -2.285 173.749 176.094 -0.100 0.000 1.020 27 V CA -1.352 60.864 62.300 -0.140 0.000 0.811 27 V CB 1.193 32.969 31.823 -0.077 0.000 1.031 27 V HN 0.707 nan 8.190 nan 0.000 0.439 28 P HA 0.385 nan 4.420 nan 0.000 0.276 28 P C -0.133 177.167 177.300 -0.000 0.000 1.235 28 P CA 0.222 63.296 63.100 -0.043 0.000 0.772 28 P CB 0.940 32.633 31.700 -0.013 0.000 0.871 29 T N -0.448 114.129 114.554 0.037 0.000 2.864 29 T HA 0.523 4.872 4.350 -0.001 0.000 0.299 29 T C 0.264 174.979 174.700 0.025 0.000 1.166 29 T CA -0.825 61.297 62.100 0.038 0.000 1.007 29 T CB 1.079 69.917 68.868 -0.051 0.000 1.219 29 T HN 0.143 nan 8.240 nan 0.000 0.506 30 M N 1.546 121.154 119.600 0.014 0.000 2.560 30 M HA 0.363 4.843 4.480 -0.001 0.000 0.297 30 M C 1.183 177.491 176.300 0.014 0.000 1.201 30 M CA 0.106 55.381 55.300 -0.041 0.000 0.973 30 M CB -0.245 32.264 32.600 -0.152 0.000 1.401 30 M HN 1.241 nan 8.290 nan 0.000 0.497 31 G N 1.811 110.579 108.800 -0.052 0.000 2.698 31 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.233 31 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.233 31 G C 0.074 174.931 174.900 -0.071 0.000 1.352 31 G CA -0.017 45.037 45.100 -0.076 0.000 0.879 31 G HN 0.747 nan 8.290 nan 0.000 0.567 32 N N -1.197 117.479 118.700 -0.039 0.000 2.671 32 N HA -0.173 4.567 4.740 -0.001 0.000 0.261 32 N C 0.218 175.638 175.510 -0.149 0.000 1.053 32 N CA 0.594 53.623 53.050 -0.034 0.000 0.732 32 N CB -0.981 37.525 38.487 0.032 0.000 0.887 32 N HN 0.722 nan 8.380 nan 0.000 0.546 33 L N 1.680 122.759 121.223 -0.241 0.000 2.395 33 L HA 0.361 4.700 4.340 -0.001 0.000 0.269 33 L C 0.887 177.721 176.870 -0.059 0.000 1.133 33 L CA -0.431 54.165 54.840 -0.407 0.000 0.812 33 L CB 0.880 42.732 42.059 -0.346 0.000 1.125 33 L HN 0.417 nan 8.230 nan 0.000 0.452 34 H N -0.899 118.371 119.070 0.334 0.000 3.218 34 H HA 0.375 4.931 4.556 -0.001 0.000 0.303 34 H C 0.134 175.550 175.328 0.146 0.000 1.605 34 H CA -0.920 55.240 56.048 0.187 0.000 1.298 34 H CB 0.324 30.169 29.762 0.139 0.000 1.856 34 H HN 0.285 nan 8.280 nan 0.000 0.656 35 E N 0.107 120.504 120.200 0.329 0.000 2.265 35 E HA -0.064 4.286 4.350 -0.001 0.000 0.196 35 E C 2.083 178.768 176.600 0.142 0.000 0.996 35 E CA 1.138 57.635 56.400 0.162 0.000 0.832 35 E CB -0.715 29.040 29.700 0.092 0.000 0.756 35 E HN 0.847 nan 8.360 nan 0.000 0.491 36 G N 0.314 109.284 108.800 0.284 0.000 2.422 36 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 36 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 36 G C 1.207 176.078 174.900 -0.048 0.000 1.146 36 G CA 0.935 46.086 45.100 0.085 0.000 0.769 36 G HN 0.373 nan 8.290 nan 0.000 0.547 37 H N -0.424 118.669 119.070 0.038 0.000 2.395 37 H HA 0.096 4.651 4.556 -0.001 0.000 0.299 37 H C 2.667 177.932 175.328 -0.104 0.000 1.070 37 H CA 1.214 57.221 56.048 -0.069 0.000 1.356 37 H CB -0.005 29.667 29.762 -0.150 0.000 1.401 37 H HN 0.143 nan 8.280 nan 0.000 0.524 38 M N 0.425 120.001 119.600 -0.039 0.000 2.213 38 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 38 M C 1.988 178.143 176.300 -0.241 0.000 1.062 38 M CA 1.311 56.424 55.300 -0.312 0.000 1.105 38 M CB -1.044 31.188 32.600 -0.612 0.000 1.385 38 M HN 0.307 nan 8.290 nan 0.000 0.417 39 T N 1.678 116.169 114.554 -0.105 0.000 2.635 39 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 39 T C 2.058 176.739 174.700 -0.032 0.000 1.040 39 T CA 1.330 63.403 62.100 -0.045 0.000 1.156 39 T CB -0.592 68.267 68.868 -0.015 0.000 0.863 39 T HN 0.352 nan 8.240 nan 0.000 0.430 40 L N 0.784 121.989 121.223 -0.029 0.000 2.042 40 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 40 L C 2.756 179.608 176.870 -0.029 0.000 1.076 40 L CA 1.072 55.897 54.840 -0.025 0.000 0.749 40 L CB -1.083 40.960 42.059 -0.027 0.000 0.893 40 L HN 0.165 nan 8.230 nan 0.000 0.432 41 V N -0.059 119.834 119.914 -0.035 0.000 2.358 41 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 41 V C 2.142 178.238 176.094 0.004 0.000 1.047 41 V CA 1.891 64.179 62.300 -0.020 0.000 1.035 41 V CB -0.556 31.254 31.823 -0.023 0.000 0.658 41 V HN 0.412 nan 8.190 nan 0.000 0.452 42 D N -0.268 120.136 120.400 0.008 0.000 2.144 42 D HA -0.175 4.465 4.640 -0.001 0.000 0.199 42 D C 2.168 178.482 176.300 0.023 0.000 0.984 42 D CA 1.381 55.410 54.000 0.049 0.000 0.834 42 D CB -0.136 40.711 40.800 0.078 0.000 0.955 42 D HN 0.496 nan 8.370 nan 0.000 0.465 43 E N 0.938 121.142 120.200 0.007 0.000 2.072 43 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 43 E C 1.917 178.513 176.600 -0.007 0.000 0.985 43 E CA 1.315 57.717 56.400 0.002 0.000 0.801 43 E CB -0.325 29.376 29.700 0.002 0.000 0.750 43 E HN 0.132 nan 8.360 nan 0.000 0.452 44 A N 1.210 124.021 122.820 -0.016 0.000 1.908 44 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 44 A C 2.099 179.665 177.584 -0.030 0.000 1.181 44 A CA 1.713 53.733 52.037 -0.028 0.000 0.627 44 A CB -0.555 18.423 19.000 -0.037 0.000 0.818 44 A HN 0.095 nan 8.150 nan 0.000 0.445 45 K N -0.335 120.054 120.400 -0.018 0.000 2.160 45 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 45 K C 2.017 178.603 176.600 -0.023 0.000 1.047 45 K CA 1.929 58.205 56.287 -0.019 0.000 0.930 45 K CB -0.720 31.784 32.500 0.006 0.000 0.720 45 K HN 0.759 nan 8.250 nan 0.000 0.450 46 T N -2.424 112.122 114.554 -0.015 0.000 3.129 46 T HA 0.104 4.453 4.350 -0.001 0.000 0.251 46 T C 1.400 176.087 174.700 -0.021 0.000 1.117 46 T CA 0.141 62.232 62.100 -0.014 0.000 1.034 46 T CB 0.112 68.977 68.868 -0.004 0.000 0.968 46 T HN 0.168 nan 8.240 nan 0.000 0.526 47 R N 0.114 120.596 120.500 -0.030 0.000 2.509 47 R HA 0.688 5.027 4.340 -0.001 0.000 0.297 47 R C 0.208 176.479 176.300 -0.048 0.000 0.951 47 R CA 0.131 56.211 56.100 -0.033 0.000 1.103 47 R CB 1.177 31.460 30.300 -0.027 0.000 1.283 47 R HN 0.413 nan 8.270 nan 0.000 0.534 48 A N -0.133 122.649 122.820 -0.063 0.000 2.599 48 A HA 0.327 4.646 4.320 -0.001 0.000 0.290 48 A C -0.826 176.690 177.584 -0.114 0.000 1.101 48 A CA -0.748 51.235 52.037 -0.090 0.000 0.674 48 A CB 1.187 20.125 19.000 -0.104 0.000 1.277 48 A HN -0.064 nan 8.150 nan 0.000 0.419 49 D N -0.615 119.693 120.400 -0.153 0.000 2.183 49 D HA 0.115 4.754 4.640 -0.001 0.000 0.205 49 D C 0.879 177.022 176.300 -0.263 0.000 0.962 49 D CA 2.268 56.159 54.000 -0.181 0.000 0.849 49 D CB 0.288 40.975 40.800 -0.188 0.000 0.978 49 D HN 0.729 nan 8.370 nan 0.000 0.488 50 V N -1.243 118.447 119.914 -0.373 0.000 2.735 50 V HA 0.614 4.733 4.120 -0.001 0.000 0.310 50 V C -0.453 175.446 176.094 -0.326 0.000 1.061 50 V CA -0.934 61.068 62.300 -0.496 0.000 0.913 50 V CB 2.491 33.609 31.823 -1.173 0.000 1.005 50 V HN -0.241 nan 8.190 nan 0.000 0.428 51 V N 4.481 124.269 119.914 -0.210 0.000 2.384 51 V HA 0.523 4.643 4.120 -0.001 0.000 0.287 51 V C -0.022 176.055 176.094 -0.029 0.000 1.020 51 V CA -0.510 61.731 62.300 -0.099 0.000 0.850 51 V CB 1.479 33.272 31.823 -0.049 0.000 0.987 51 V HN 0.794 nan 8.190 nan 0.000 0.436 52 V N 5.883 125.804 119.914 0.012 0.000 2.370 52 V HA 0.430 4.549 4.120 -0.001 0.000 0.279 52 V C -0.055 176.083 176.094 0.074 0.000 1.029 52 V CA -0.493 61.864 62.300 0.096 0.000 0.870 52 V CB 1.780 33.688 31.823 0.141 0.000 0.984 52 V HN 0.627 nan 8.190 nan 0.000 0.451 53 V N 4.517 124.484 119.914 0.089 0.000 2.398 53 V HA 0.512 4.631 4.120 -0.001 0.000 0.286 53 V C 0.422 176.580 176.094 0.107 0.000 1.026 53 V CA -0.455 61.885 62.300 0.067 0.000 0.868 53 V CB 2.027 33.874 31.823 0.041 0.000 0.982 53 V HN 1.001 nan 8.190 nan 0.000 0.443 54 T N 2.996 117.612 114.554 0.104 0.000 2.867 54 T HA 0.776 5.126 4.350 -0.001 0.000 0.282 54 T C -0.573 174.168 174.700 0.068 0.000 1.000 54 T CA -0.515 61.668 62.100 0.137 0.000 1.042 54 T CB 1.321 70.308 68.868 0.197 0.000 0.973 54 T HN 0.370 nan 8.240 nan 0.000 0.465 55 I N 3.577 124.168 120.570 0.035 0.000 2.390 55 I HA 0.507 4.676 4.170 -0.001 0.000 0.283 55 I C -1.258 174.910 176.117 0.084 0.000 1.016 55 I CA -0.714 60.599 61.300 0.022 0.000 1.151 55 I CB 0.994 38.987 38.000 -0.012 0.000 1.293 55 I HN 0.642 nan 8.210 nan 0.000 0.458 56 F N 7.000 126.889 119.950 -0.101 0.000 2.787 56 F HA 0.397 4.923 4.527 -0.001 0.000 0.340 56 F C -0.940 174.808 175.800 -0.086 0.000 1.232 56 F CA -0.813 57.118 58.000 -0.115 0.000 1.051 56 F CB 1.298 40.220 39.000 -0.130 0.000 1.330 56 F HN -0.027 nan 8.300 nan 0.000 0.522 57 V N 5.452 125.012 119.914 -0.590 0.000 2.381 57 V HA 0.073 4.193 4.120 -0.001 0.000 0.257 57 V C 0.138 175.709 176.094 -0.873 0.000 1.057 57 V CA -0.224 61.713 62.300 -0.606 0.000 1.013 57 V CB 0.055 31.602 31.823 -0.459 0.000 1.069 57 V HN 0.647 nan 8.190 nan 0.000 0.484 58 N N 8.763 127.113 118.700 -0.583 0.000 2.439 58 N HA 0.257 4.996 4.740 -0.001 0.000 0.243 58 N C -1.021 174.514 175.510 0.042 0.000 1.088 58 N CA -2.138 50.662 53.050 -0.415 0.000 0.940 58 N CB 1.436 39.874 38.487 -0.082 0.000 1.180 58 N HN 0.233 nan 8.380 nan 0.000 0.505 59 P HA -0.170 nan 4.420 nan 0.000 0.219 59 P C 1.366 178.738 177.300 0.120 0.000 1.146 59 P CA 0.511 63.691 63.100 0.133 0.000 0.808 59 P CB 0.397 32.129 31.700 0.054 0.000 0.779 60 L N 0.451 121.694 121.223 0.034 0.000 2.275 60 L HA -0.108 4.231 4.340 -0.001 0.000 0.215 60 L C 2.180 179.006 176.870 -0.073 0.000 1.119 60 L CA 1.710 56.495 54.840 -0.092 0.000 0.790 60 L CB -1.153 40.792 42.059 -0.190 0.000 0.919 60 L HN 0.074 nan 8.230 nan 0.000 0.443 61 Q N -2.368 117.381 119.800 -0.085 0.000 2.198 61 Q HA 0.090 4.430 4.340 -0.001 0.000 0.209 61 Q C -0.424 175.438 176.000 -0.231 0.000 0.848 61 Q CA -0.230 55.423 55.803 -0.250 0.000 0.974 61 Q CB -0.032 28.444 28.738 -0.435 0.000 1.115 61 Q HN 0.265 nan 8.270 nan 0.000 0.494 62 F N 1.514 121.439 119.950 -0.041 0.000 2.404 62 F HA 0.270 4.796 4.527 -0.001 0.000 0.339 62 F C 0.906 176.687 175.800 -0.031 0.000 1.105 62 F CA -0.799 57.187 58.000 -0.024 0.000 1.087 62 F CB 1.841 40.801 39.000 -0.067 0.000 1.143 62 F HN -0.025 nan 8.300 nan 0.000 0.491 63 E N 1.106 121.387 120.200 0.136 0.000 2.107 63 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 63 E C 0.128 176.767 176.600 0.065 0.000 0.982 63 E CA 1.087 57.526 56.400 0.065 0.000 0.809 63 E CB 0.099 29.817 29.700 0.029 0.000 0.756 63 E HN 0.306 nan 8.360 nan 0.000 0.459 64 R N 0.607 121.160 120.500 0.089 0.000 2.343 64 R HA 0.208 4.547 4.340 -0.001 0.000 0.320 64 R C -2.081 174.204 176.300 -0.024 0.000 0.956 64 R CA -1.888 54.227 56.100 0.025 0.000 0.836 64 R CB 1.086 31.392 30.300 0.009 0.000 1.151 64 R HN -0.040 nan 8.270 nan 0.000 0.450 65 P HA -0.261 nan 4.420 nan 0.000 0.218 65 P C 0.857 178.049 177.300 -0.181 0.000 1.154 65 P CA 1.550 64.591 63.100 -0.099 0.000 0.872 65 P CB 0.185 31.844 31.700 -0.067 0.000 0.790 66 D N -1.163 119.143 120.400 -0.157 0.000 2.269 66 D HA -0.157 4.483 4.640 -0.001 0.000 0.208 66 D C 1.074 177.159 176.300 -0.358 0.000 0.963 66 D CA 0.967 54.854 54.000 -0.188 0.000 0.864 66 D CB -1.018 39.719 40.800 -0.106 0.000 0.936 66 D HN 0.106 nan 8.370 nan 0.000 0.505 67 D N 0.499 120.636 120.400 -0.438 0.000 2.264 67 D HA -0.063 4.577 4.640 -0.001 0.000 0.208 67 D C 2.108 177.884 176.300 -0.874 0.000 0.966 67 D CA 0.134 53.676 54.000 -0.764 0.000 0.864 67 D CB -0.108 40.537 40.800 -0.258 0.000 0.933 67 D HN 0.304 nan 8.370 nan 0.000 0.499 68 L N 0.401 121.090 121.223 -0.890 0.000 2.056 68 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 68 L C 2.164 178.812 176.870 -0.370 0.000 1.078 68 L CA 1.297 55.645 54.840 -0.820 0.000 0.749 68 L CB -0.155 41.501 42.059 -0.672 0.000 0.901 68 L HN -0.029 nan 8.230 nan 0.000 0.433 69 A N 0.073 122.721 122.820 -0.287 0.000 1.908 69 A HA -0.300 4.019 4.320 -0.001 0.000 0.218 69 A C 1.980 179.544 177.584 -0.034 0.000 1.181 69 A CA 2.001 53.959 52.037 -0.133 0.000 0.627 69 A CB -0.992 17.946 19.000 -0.102 0.000 0.818 69 A HN 0.865 nan 8.150 nan 0.000 0.445 70 H N -3.537 115.499 119.070 -0.058 0.000 2.539 70 H HA 0.186 4.741 4.556 -0.001 0.000 0.269 70 H C 0.179 175.495 175.328 -0.020 0.000 0.980 70 H CA -0.764 55.264 56.048 -0.034 0.000 1.152 70 H CB -1.172 28.570 29.762 -0.034 0.000 1.407 70 H HN 0.444 nan 8.280 nan 0.000 0.564 71 Y N 4.170 124.547 120.300 0.129 0.000 2.632 71 Y HA 0.168 4.717 4.550 -0.001 0.000 0.329 71 Y C -1.942 173.997 175.900 0.065 0.000 1.174 71 Y CA -2.516 55.658 58.100 0.123 0.000 1.469 71 Y CB 0.580 39.032 38.460 -0.013 0.000 1.242 71 Y HN 0.208 nan 8.280 nan 0.000 0.540 72 P HA 0.141 nan 4.420 nan 0.000 0.271 72 P C -1.337 176.032 177.300 0.115 0.000 1.216 72 P CA 0.004 63.101 63.100 -0.005 0.000 0.776 72 P CB 0.726 32.366 31.700 -0.100 0.000 0.881 73 R N 1.212 121.756 120.500 0.073 0.000 2.468 73 R HA 0.438 4.778 4.340 -0.001 0.000 0.302 73 R C -0.357 175.964 176.300 0.035 0.000 1.041 73 R CA -0.379 55.762 56.100 0.068 0.000 0.899 73 R CB 1.223 31.555 30.300 0.054 0.000 1.167 73 R HN 0.463 nan 8.270 nan 0.000 0.483 74 T N 0.158 114.729 114.554 0.029 0.000 3.658 74 T HA 0.085 4.434 4.350 -0.001 0.000 0.245 74 T C 0.636 175.341 174.700 0.009 0.000 1.292 74 T CA -0.528 61.581 62.100 0.015 0.000 1.598 74 T CB 0.385 69.260 68.868 0.012 0.000 0.861 74 T HN 0.267 nan 8.240 nan 0.000 0.663 75 L N 1.651 122.879 121.223 0.009 0.000 2.046 75 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 75 L C 2.672 179.546 176.870 0.006 0.000 1.077 75 L CA 2.082 56.925 54.840 0.004 0.000 0.747 75 L CB -0.563 41.497 42.059 0.003 0.000 0.896 75 L HN 0.692 nan 8.230 nan 0.000 0.432 76 Q N -0.568 119.237 119.800 0.009 0.000 2.030 76 Q HA -0.274 4.065 4.340 -0.001 0.000 0.204 76 Q C 1.903 177.911 176.000 0.014 0.000 0.986 76 Q CA 2.331 58.141 55.803 0.012 0.000 0.843 76 Q CB -0.108 28.637 28.738 0.012 0.000 0.904 76 Q HN 0.580 nan 8.270 nan 0.000 0.420 77 E N 0.864 121.072 120.200 0.014 0.000 2.106 77 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 77 E C 1.737 178.346 176.600 0.016 0.000 0.984 77 E CA 1.365 57.776 56.400 0.018 0.000 0.806 77 E CB -0.080 29.631 29.700 0.018 0.000 0.750 77 E HN 0.455 nan 8.360 nan 0.000 0.458 78 D N -0.044 120.358 120.400 0.002 0.000 2.104 78 D HA -0.150 4.490 4.640 -0.001 0.000 0.194 78 D C 1.775 178.080 176.300 0.007 0.000 0.994 78 D CA 0.991 54.983 54.000 -0.013 0.000 0.830 78 D CB -0.519 40.260 40.800 -0.035 0.000 0.959 78 D HN 0.238 nan 8.370 nan 0.000 0.452 79 C N 0.599 119.908 119.300 0.015 0.000 2.432 79 C HA -0.059 4.401 4.460 -0.001 0.000 0.280 79 C C 2.579 177.591 174.990 0.037 0.000 1.353 79 C CA 0.331 59.365 59.018 0.027 0.000 1.766 79 C CB -0.607 27.148 27.740 0.025 0.000 1.924 79 C HN 0.350 nan 8.230 nan 0.000 0.509 80 E N 1.790 122.012 120.200 0.036 0.000 2.072 80 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 80 E C 2.032 178.670 176.600 0.062 0.000 0.985 80 E CA 1.620 58.044 56.400 0.041 0.000 0.801 80 E CB -0.243 29.478 29.700 0.035 0.000 0.750 80 E HN 0.533 nan 8.360 nan 0.000 0.452 81 K N -0.058 120.389 120.400 0.077 0.000 2.025 81 K HA -0.038 4.282 4.320 -0.001 0.000 0.207 81 K C 2.323 179.036 176.600 0.188 0.000 1.049 81 K CA 1.429 57.799 56.287 0.139 0.000 0.933 81 K CB -0.243 32.323 32.500 0.111 0.000 0.714 81 K HN 0.184 nan 8.250 nan 0.000 0.438 82 L N 0.879 122.169 121.223 0.112 0.000 2.141 82 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 82 L C 2.343 179.277 176.870 0.107 0.000 1.094 82 L CA 1.076 55.982 54.840 0.109 0.000 0.763 82 L CB -0.715 41.381 42.059 0.062 0.000 0.908 82 L HN 0.213 nan 8.230 nan 0.000 0.437 83 T N -0.783 113.818 114.554 0.078 0.000 2.788 83 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 83 T C 2.063 176.786 174.700 0.038 0.000 1.044 83 T CA 1.135 63.267 62.100 0.055 0.000 1.139 83 T CB -0.146 68.746 68.868 0.041 0.000 0.867 83 T HN 0.271 nan 8.240 nan 0.000 0.454 84 R N 0.048 120.568 120.500 0.035 0.000 2.115 84 R HA -0.003 4.336 4.340 -0.001 0.000 0.226 84 R C 1.904 178.116 176.300 -0.148 0.000 1.100 84 R CA 0.907 56.973 56.100 -0.057 0.000 0.980 84 R CB -0.120 30.130 30.300 -0.084 0.000 0.875 84 R HN 0.531 nan 8.270 nan 0.000 0.445 85 H N -1.003 118.079 119.070 0.020 0.000 2.539 85 H HA 0.121 4.676 4.556 -0.001 0.000 0.269 85 H C 0.713 176.049 175.328 0.013 0.000 0.980 85 H CA 0.744 56.803 56.048 0.018 0.000 1.152 85 H CB 0.843 30.619 29.762 0.024 0.000 1.407 85 H HN 0.415 nan 8.280 nan 0.000 0.564 86 G N 1.378 110.227 108.800 0.082 0.000 2.248 86 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.263 86 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.263 86 G C 0.361 175.291 174.900 0.051 0.000 1.082 86 G CA 0.181 45.311 45.100 0.050 0.000 0.863 86 G HN 0.622 nan 8.290 nan 0.000 0.495 87 A N -0.368 122.492 122.820 0.067 0.000 2.462 87 A HA 0.545 4.865 4.320 -0.001 0.000 0.243 87 A C 1.220 178.842 177.584 0.063 0.000 1.076 87 A CA 0.673 52.744 52.037 0.057 0.000 0.773 87 A CB 0.376 19.416 19.000 0.067 0.000 1.010 87 A HN 0.321 nan 8.150 nan 0.000 0.493 88 D N 0.072 120.509 120.400 0.060 0.000 2.240 88 D HA 0.106 4.745 4.640 -0.001 0.000 0.206 88 D C -0.106 176.323 176.300 0.215 0.000 0.963 88 D CA 1.014 55.078 54.000 0.108 0.000 0.863 88 D CB 0.274 41.083 40.800 0.015 0.000 0.973 88 D HN 0.361 nan 8.370 nan 0.000 0.501 89 L N 0.684 122.035 121.223 0.214 0.000 2.493 89 L HA 0.314 4.653 4.340 -0.001 0.000 0.265 89 L C -1.597 175.377 176.870 0.174 0.000 0.954 89 L CA -0.731 54.248 54.840 0.233 0.000 0.844 89 L CB 2.335 44.609 42.059 0.359 0.000 1.302 89 L HN -0.351 nan 8.230 nan 0.000 0.405 90 V N 4.763 124.765 119.914 0.147 0.000 2.398 90 V HA 0.487 4.606 4.120 -0.001 0.000 0.286 90 V C -0.819 175.392 176.094 0.195 0.000 1.026 90 V CA -0.391 61.992 62.300 0.138 0.000 0.868 90 V CB 1.369 33.242 31.823 0.084 0.000 0.982 90 V HN 0.645 nan 8.190 nan 0.000 0.443 91 F N 4.660 124.625 119.950 0.026 0.000 2.402 91 F HA 0.777 5.303 4.527 -0.001 0.000 0.355 91 F C 0.150 175.952 175.800 0.004 0.000 1.123 91 F CA -1.181 56.821 58.000 0.003 0.000 1.021 91 F CB 1.293 40.289 39.000 -0.006 0.000 1.160 91 F HN 0.519 nan 8.300 nan 0.000 0.451 92 A N 8.552 131.109 122.820 -0.438 0.000 3.082 92 A HA 0.542 4.862 4.320 -0.001 0.000 0.328 92 A C -2.957 174.368 177.584 -0.431 0.000 1.089 92 A CA -1.190 50.642 52.037 -0.342 0.000 0.802 92 A CB -0.168 18.760 19.000 -0.121 0.000 1.138 92 A HN 0.459 nan 8.150 nan 0.000 0.474 93 P HA 0.531 nan 4.420 nan 0.000 0.278 93 P C -0.028 177.146 177.300 -0.210 0.000 1.258 93 P CA -0.221 62.542 63.100 -0.561 0.000 0.811 93 P CB 1.426 32.585 31.700 -0.903 0.000 1.063 94 A N 0.944 123.688 122.820 -0.127 0.000 2.354 94 A HA 0.482 4.801 4.320 -0.001 0.000 0.269 94 A C 1.600 179.220 177.584 0.060 0.000 1.109 94 A CA 0.100 52.141 52.037 0.008 0.000 0.800 94 A CB -0.068 18.929 19.000 -0.004 0.000 1.045 94 A HN 0.564 nan 8.150 nan 0.000 0.489 95 A N 2.255 125.230 122.820 0.258 0.000 1.948 95 A HA 0.054 4.373 4.320 -0.001 0.000 0.220 95 A C 2.334 180.015 177.584 0.162 0.000 1.177 95 A CA 2.467 54.709 52.037 0.341 0.000 0.636 95 A CB -1.015 18.169 19.000 0.307 0.000 0.815 95 A HN 1.767 nan 8.150 nan 0.000 0.449 96 A N -0.334 122.546 122.820 0.100 0.000 1.978 96 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 96 A C 1.706 179.306 177.584 0.027 0.000 1.170 96 A CA 2.009 54.088 52.037 0.070 0.000 0.636 96 A CB -0.476 18.551 19.000 0.045 0.000 0.810 96 A HN 0.479 nan 8.150 nan 0.000 0.448 97 D N -0.605 119.780 120.400 -0.025 0.000 2.249 97 D HA 0.006 4.646 4.640 -0.001 0.000 0.205 97 D C 1.775 178.001 176.300 -0.122 0.000 0.962 97 D CA 0.515 54.481 54.000 -0.057 0.000 0.860 97 D CB -0.045 40.717 40.800 -0.063 0.000 0.955 97 D HN 0.369 nan 8.370 nan 0.000 0.505 98 I N -0.383 120.037 120.570 -0.251 0.000 2.480 98 I HA -0.141 4.029 4.170 -0.001 0.000 0.251 98 I C 0.222 176.058 176.117 -0.468 0.000 1.124 98 I CA 0.907 61.913 61.300 -0.490 0.000 1.444 98 I CB -0.259 37.172 38.000 -0.949 0.000 1.098 98 I HN -0.039 nan 8.210 nan 0.000 0.428 99 Y N 1.655 121.981 120.300 0.043 0.000 2.495 99 Y HA 0.327 4.876 4.550 -0.001 0.000 0.362 99 Y C -1.447 174.481 175.900 0.046 0.000 0.956 99 Y CA -2.894 55.242 58.100 0.059 0.000 1.127 99 Y CB -0.415 38.100 38.460 0.092 0.000 1.173 99 Y HN 0.047 nan 8.280 nan 0.000 0.639 100 P HA -0.127 nan 4.420 nan 0.000 0.220 100 P C 1.101 178.456 177.300 0.091 0.000 1.148 100 P CA 1.370 64.526 63.100 0.092 0.000 0.803 100 P CB 0.451 32.183 31.700 0.053 0.000 0.782 101 A N -0.728 122.156 122.820 0.107 0.000 2.337 101 A HA 0.530 4.850 4.320 -0.001 0.000 0.227 101 A C 1.078 178.708 177.584 0.077 0.000 1.259 101 A CA 0.445 52.530 52.037 0.081 0.000 0.870 101 A CB -0.926 18.119 19.000 0.075 0.000 0.927 101 A HN 0.384 nan 8.150 nan 0.000 0.497 102 G N -1.334 107.525 108.800 0.098 0.000 2.760 102 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.246 102 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.246 102 G C 0.419 175.317 174.900 -0.002 0.000 1.359 102 G CA -0.201 44.933 45.100 0.057 0.000 0.861 102 G HN 0.475 nan 8.290 nan 0.000 0.541 103 L N -0.299 120.886 121.223 -0.064 0.000 2.298 103 L HA 0.153 4.493 4.340 -0.001 0.000 0.209 103 L C 2.681 179.491 176.870 -0.099 0.000 1.084 103 L CA 0.973 55.713 54.840 -0.167 0.000 0.816 103 L CB -0.413 41.537 42.059 -0.182 0.000 0.967 103 L HN 0.558 nan 8.230 nan 0.000 0.460 104 E N 0.719 120.891 120.200 -0.047 0.000 2.106 104 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 104 E C 1.307 177.916 176.600 0.014 0.000 0.984 104 E CA 1.009 57.395 56.400 -0.025 0.000 0.806 104 E CB 0.079 29.771 29.700 -0.013 0.000 0.750 104 E HN 0.233 nan 8.360 nan 0.000 0.458 105 K N 0.905 121.323 120.400 0.029 0.000 2.414 105 K HA 0.096 4.415 4.320 -0.001 0.000 0.204 105 K C 0.346 176.991 176.600 0.076 0.000 1.026 105 K CA -0.229 56.093 56.287 0.058 0.000 1.108 105 K CB 0.474 33.001 32.500 0.045 0.000 0.855 105 K HN 0.027 nan 8.250 nan 0.000 0.517 106 Q N 1.462 121.305 119.800 0.072 0.000 2.311 106 Q HA 0.038 4.378 4.340 -0.001 0.000 0.272 106 Q C -0.633 175.461 176.000 0.157 0.000 1.012 106 Q CA 0.522 56.387 55.803 0.104 0.000 0.891 106 Q CB 0.551 29.319 28.738 0.051 0.000 1.201 106 Q HN -0.003 nan 8.270 nan 0.000 0.391 107 T N 5.545 120.169 114.554 0.117 0.000 2.905 107 T HA 0.176 4.526 4.350 -0.001 0.000 0.299 107 T C -0.639 174.140 174.700 0.131 0.000 1.024 107 T CA 0.660 62.792 62.100 0.055 0.000 1.151 107 T CB -0.355 68.526 68.868 0.023 0.000 0.987 107 T HN 0.525 nan 8.240 nan 0.000 0.535 108 Y N 0.151 120.474 120.300 0.038 0.000 2.576 108 Y HA 0.775 5.324 4.550 -0.001 0.000 0.346 108 Y C -1.136 174.787 175.900 0.038 0.000 1.018 108 Y CA -1.696 56.426 58.100 0.036 0.000 1.050 108 Y CB 0.921 39.389 38.460 0.013 0.000 1.280 108 Y HN 0.278 nan 8.280 nan 0.000 0.474 109 V N 2.435 122.490 119.914 0.235 0.000 2.495 109 V HA 0.403 4.523 4.120 -0.001 0.000 0.298 109 V C -1.123 175.097 176.094 0.209 0.000 1.031 109 V CA -0.486 61.907 62.300 0.155 0.000 0.871 109 V CB 1.417 33.310 31.823 0.116 0.000 0.988 109 V HN 0.821 nan 8.190 nan 0.000 0.432 110 D N 2.565 123.076 120.400 0.186 0.000 2.649 110 D HA 0.498 5.137 4.640 -0.001 0.000 0.249 110 D C -1.007 175.346 176.300 0.087 0.000 1.112 110 D CA -0.190 53.905 54.000 0.159 0.000 0.850 110 D CB 2.525 43.455 40.800 0.216 0.000 1.399 110 D HN 0.272 nan 8.370 nan 0.000 0.503 111 V N 5.297 125.242 119.914 0.052 0.000 2.318 111 V HA 0.321 4.440 4.120 -0.001 0.000 0.271 111 V C -2.051 174.045 176.094 0.003 0.000 1.030 111 V CA -1.578 60.731 62.300 0.015 0.000 0.844 111 V CB 1.102 32.911 31.823 -0.023 0.000 1.015 111 V HN 0.402 nan 8.190 nan 0.000 0.460 112 P HA 0.318 nan 4.420 nan 0.000 0.269 112 P C 0.728 178.019 177.300 -0.016 0.000 1.209 112 P CA 1.180 64.284 63.100 0.006 0.000 0.776 112 P CB 1.100 32.805 31.700 0.009 0.000 0.876 113 A N 1.699 124.510 122.820 -0.016 0.000 1.284 113 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 113 A C 1.351 178.902 177.584 -0.055 0.000 0.488 113 A CA 1.323 53.341 52.037 -0.031 0.000 1.098 113 A CB -2.392 16.587 19.000 -0.034 0.000 1.469 113 A HN 0.482 nan 8.150 nan 0.000 0.723 114 L N 1.762 122.935 121.223 -0.083 0.000 2.275 114 L HA -0.004 4.336 4.340 -0.001 0.000 0.215 114 L C 2.756 179.495 176.870 -0.219 0.000 1.119 114 L CA 3.035 57.785 54.840 -0.150 0.000 0.790 114 L CB -0.575 41.386 42.059 -0.164 0.000 0.919 114 L HN 1.020 nan 8.230 nan 0.000 0.443 115 S N -3.036 112.593 115.700 -0.118 0.000 2.470 115 S HA -0.056 4.413 4.470 -0.001 0.000 0.225 115 S C 1.562 176.245 174.600 0.138 0.000 1.006 115 S CA 0.881 59.077 58.200 -0.008 0.000 0.934 115 S CB -0.527 62.718 63.200 0.073 0.000 0.778 115 S HN 0.536 nan 8.310 nan 0.000 0.517 116 T N -0.034 114.553 114.554 0.055 0.000 3.040 116 T HA 0.465 4.815 4.350 -0.001 0.000 0.266 116 T C 0.510 175.229 174.700 0.032 0.000 1.005 116 T CA -0.562 61.578 62.100 0.067 0.000 0.906 116 T CB -0.663 68.229 68.868 0.041 0.000 1.082 116 T HN 0.609 nan 8.240 nan 0.000 0.531 117 I N -0.715 119.850 120.570 -0.008 0.000 2.918 117 I HA 0.641 4.810 4.170 -0.001 0.000 0.316 117 I C 0.509 176.591 176.117 -0.058 0.000 1.001 117 I CA -1.390 59.872 61.300 -0.063 0.000 1.142 117 I CB 0.622 38.552 38.000 -0.116 0.000 1.356 117 I HN -0.035 nan 8.210 nan 0.000 0.524 118 L N 0.753 121.873 121.223 -0.173 0.000 5.531 118 L HA -0.355 3.984 4.340 -0.001 0.000 0.053 118 L C 1.897 178.839 176.870 0.119 0.000 2.831 118 L CA 2.318 57.069 54.840 -0.148 0.000 1.552 118 L CB -1.846 40.106 42.059 -0.177 0.000 2.889 118 L HN 0.850 nan 8.230 nan 0.000 0.964 119 E N -0.160 120.162 120.200 0.204 0.000 2.110 119 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 119 E C 1.848 178.582 176.600 0.223 0.000 0.988 119 E CA 1.101 57.640 56.400 0.231 0.000 0.804 119 E CB -0.370 29.513 29.700 0.305 0.000 0.745 119 E HN 0.749 nan 8.360 nan 0.000 0.458 120 G N 1.055 110.079 108.800 0.372 0.000 2.471 120 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.219 120 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.219 120 G C 1.631 176.624 174.900 0.154 0.000 1.125 120 G CA 0.671 45.967 45.100 0.326 0.000 0.775 120 G HN 0.310 nan 8.290 nan 0.000 0.548 121 A N 1.264 124.151 122.820 0.112 0.000 1.930 121 A HA 0.007 4.327 4.320 -0.001 0.000 0.217 121 A C 2.633 180.258 177.584 0.069 0.000 1.175 121 A CA 2.323 54.404 52.037 0.075 0.000 0.627 121 A CB -0.480 18.559 19.000 0.065 0.000 0.815 121 A HN 0.703 nan 8.150 nan 0.000 0.443 122 S N -1.481 114.263 115.700 0.074 0.000 2.548 122 S HA 0.201 4.670 4.470 -0.001 0.000 0.215 122 S C 0.780 175.391 174.600 0.019 0.000 0.976 122 S CA -0.222 58.006 58.200 0.048 0.000 0.908 122 S CB 0.036 63.267 63.200 0.052 0.000 0.781 122 S HN 0.480 nan 8.310 nan 0.000 0.519 123 R N 2.278 122.788 120.500 0.016 0.000 2.629 123 R HA 0.361 4.700 4.340 -0.001 0.000 0.277 123 R C -3.051 173.260 176.300 0.019 0.000 1.637 123 R CA -1.814 54.276 56.100 -0.016 0.000 1.663 123 R CB 0.973 31.202 30.300 -0.118 0.000 1.228 123 R HN 0.284 nan 8.270 nan 0.000 0.632 124 P HA -0.082 nan 4.420 nan 0.000 0.262 124 P C 0.891 178.191 177.300 0.000 0.000 1.182 124 P CA 1.265 64.374 63.100 0.015 0.000 0.761 124 P CB 0.958 32.660 31.700 0.003 0.000 0.795 125 G N 2.336 111.130 108.800 -0.011 0.000 2.267 125 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.257 125 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.257 125 G C 1.051 175.914 174.900 -0.061 0.000 0.998 125 G CA 0.843 45.913 45.100 -0.050 0.000 0.620 125 G HN 0.689 nan 8.290 nan 0.000 0.529 126 H N -0.056 118.924 119.070 -0.150 0.000 2.270 126 H HA 0.112 4.667 4.556 -0.001 0.000 0.299 126 H C 2.326 177.485 175.328 -0.280 0.000 1.077 126 H CA 2.469 58.347 56.048 -0.284 0.000 1.294 126 H CB -0.376 29.117 29.762 -0.448 0.000 1.371 126 H HN 0.414 nan 8.280 nan 0.000 0.491 127 F N 0.592 120.426 119.950 -0.193 0.000 2.259 127 F HA 0.018 4.544 4.527 -0.001 0.000 0.298 127 F C 2.856 178.555 175.800 -0.168 0.000 1.088 127 F CA 1.211 59.079 58.000 -0.220 0.000 1.358 127 F CB -0.514 38.462 39.000 -0.040 0.000 1.040 127 F HN 0.165 nan 8.300 nan 0.000 0.505 128 R N 0.644 121.169 120.500 0.041 0.000 2.103 128 R HA -0.172 4.167 4.340 -0.001 0.000 0.242 128 R C 2.438 178.721 176.300 -0.029 0.000 1.142 128 R CA 1.817 57.919 56.100 0.003 0.000 0.960 128 R CB -1.014 29.239 30.300 -0.078 0.000 0.858 128 R HN 0.362 nan 8.270 nan 0.000 0.439 129 G N -0.121 108.610 108.800 -0.115 0.000 2.408 129 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 129 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 129 G C 1.405 176.252 174.900 -0.087 0.000 1.150 129 G CA 0.803 45.838 45.100 -0.109 0.000 0.776 129 G HN 0.237 nan 8.290 nan 0.000 0.542 130 V N 1.975 121.786 119.914 -0.171 0.000 2.270 130 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 130 V C 3.274 179.347 176.094 -0.034 0.000 1.043 130 V CA 2.383 64.621 62.300 -0.102 0.000 1.014 130 V CB -0.723 31.050 31.823 -0.083 0.000 0.645 130 V HN 0.580 nan 8.190 nan 0.000 0.447 131 S N -0.290 115.406 115.700 -0.006 0.000 2.370 131 S HA -0.249 4.221 4.470 -0.001 0.000 0.226 131 S C 1.949 176.549 174.600 0.001 0.000 1.033 131 S CA 2.026 60.219 58.200 -0.013 0.000 1.011 131 S CB -0.997 62.219 63.200 0.026 0.000 0.852 131 S HN 0.581 nan 8.310 nan 0.000 0.457 132 T N 2.444 117.030 114.554 0.053 0.000 2.674 132 T HA 0.019 4.369 4.350 -0.001 0.000 0.265 132 T C 1.725 176.481 174.700 0.094 0.000 1.039 132 T CA 1.419 63.582 62.100 0.104 0.000 1.150 132 T CB -0.521 68.440 68.868 0.155 0.000 0.864 132 T HN 0.321 nan 8.240 nan 0.000 0.427 133 I N 1.024 121.659 120.570 0.108 0.000 2.315 133 I HA -0.071 4.099 4.170 -0.001 0.000 0.248 133 I C 2.239 178.338 176.117 -0.030 0.000 1.117 133 I CA 0.882 62.248 61.300 0.110 0.000 1.404 133 I CB -0.377 37.750 38.000 0.212 0.000 1.071 133 I HN 0.029 nan 8.210 nan 0.000 0.419 134 V N -0.590 119.244 119.914 -0.133 0.000 2.358 134 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 134 V C 2.644 178.321 176.094 -0.696 0.000 1.047 134 V CA 1.878 63.932 62.300 -0.410 0.000 1.035 134 V CB -0.821 30.747 31.823 -0.427 0.000 0.658 134 V HN 0.545 nan 8.190 nan 0.000 0.452 135 S N -0.296 115.176 115.700 -0.380 0.000 2.365 135 S HA -0.330 4.139 4.470 -0.001 0.000 0.225 135 S C 2.154 176.733 174.600 -0.035 0.000 1.039 135 S CA 2.453 60.551 58.200 -0.170 0.000 1.033 135 S CB -0.310 62.941 63.200 0.085 0.000 0.887 135 S HN 0.610 nan 8.310 nan 0.000 0.447 136 K N 0.332 120.726 120.400 -0.010 0.000 2.063 136 K HA -0.036 4.283 4.320 -0.001 0.000 0.208 136 K C 2.161 178.773 176.600 0.020 0.000 1.048 136 K CA 1.579 57.885 56.287 0.032 0.000 0.928 136 K CB -0.316 32.201 32.500 0.027 0.000 0.713 136 K HN 0.425 nan 8.250 nan 0.000 0.442 137 L N 0.149 121.357 121.223 -0.024 0.000 2.083 137 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 137 L C 2.347 179.307 176.870 0.151 0.000 1.083 137 L CA 0.799 55.657 54.840 0.030 0.000 0.752 137 L CB -0.495 41.580 42.059 0.026 0.000 0.899 137 L HN 0.160 nan 8.230 nan 0.000 0.433 138 F N 0.839 120.757 119.950 -0.052 0.000 2.134 138 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 138 F C 2.488 178.295 175.800 0.011 0.000 1.097 138 F CA 0.979 58.917 58.000 -0.104 0.000 1.264 138 F CB -1.129 37.607 39.000 -0.439 0.000 1.001 138 F HN 0.212 nan 8.300 nan 0.000 0.479 139 N N 0.330 119.187 118.700 0.260 0.000 2.188 139 N HA -0.104 4.636 4.740 -0.001 0.000 0.184 139 N C 2.154 177.724 175.510 0.100 0.000 1.018 139 N CA 0.792 53.963 53.050 0.202 0.000 0.858 139 N CB -0.672 37.919 38.487 0.174 0.000 0.989 139 N HN 0.273 nan 8.380 nan 0.000 0.426 140 L N 0.186 121.441 121.223 0.053 0.000 2.056 140 L HA 0.002 4.342 4.340 -0.001 0.000 0.207 140 L C 1.748 178.589 176.870 -0.049 0.000 1.078 140 L CA 1.022 55.840 54.840 -0.035 0.000 0.749 140 L CB -0.106 41.890 42.059 -0.105 0.000 0.901 140 L HN 0.074 nan 8.230 nan 0.000 0.433 141 I N -1.874 118.701 120.570 0.008 0.000 4.035 141 I HA -0.025 4.144 4.170 -0.001 0.000 0.321 141 I C 0.382 176.534 176.117 0.059 0.000 1.289 141 I CA 0.065 61.377 61.300 0.020 0.000 1.236 141 I CB 0.331 38.355 38.000 0.040 0.000 1.076 141 I HN 0.178 nan 8.210 nan 0.000 0.418 142 Q N 1.393 121.235 119.800 0.070 0.000 2.443 142 Q HA -0.161 4.178 4.340 -0.001 0.000 0.337 142 Q C -2.179 173.828 176.000 0.011 0.000 1.401 142 Q CA -0.269 55.564 55.803 0.051 0.000 0.943 142 Q CB -1.456 27.315 28.738 0.055 0.000 1.177 142 Q HN 0.324 nan 8.270 nan 0.000 0.394 143 P HA 0.033 nan 4.420 nan 0.000 0.277 143 P C 0.005 177.241 177.300 -0.107 0.000 1.240 143 P CA -0.129 62.934 63.100 -0.061 0.000 0.798 143 P CB 0.705 32.365 31.700 -0.065 0.000 0.979 144 D N -0.288 120.063 120.400 -0.081 0.000 2.305 144 D HA 0.046 4.685 4.640 -0.001 0.000 0.206 144 D C 0.387 176.633 176.300 -0.090 0.000 0.974 144 D CA 0.892 54.844 54.000 -0.079 0.000 0.871 144 D CB 0.679 41.445 40.800 -0.056 0.000 0.947 144 D HN 0.115 nan 8.370 nan 0.000 0.516 145 V N -0.283 119.578 119.914 -0.089 0.000 2.932 145 V HA 0.680 4.799 4.120 -0.001 0.000 0.307 145 V C -1.912 174.150 176.094 -0.052 0.000 1.147 145 V CA -0.697 61.564 62.300 -0.064 0.000 0.951 145 V CB 2.103 33.901 31.823 -0.042 0.000 1.031 145 V HN 0.034 nan 8.190 nan 0.000 0.426 146 A N 4.909 127.730 122.820 0.001 0.000 2.398 146 A HA 0.798 5.118 4.320 -0.001 0.000 0.301 146 A C -0.721 176.882 177.584 0.033 0.000 1.041 146 A CA -0.411 51.648 52.037 0.037 0.000 0.711 146 A CB 1.389 20.537 19.000 0.246 0.000 1.240 146 A HN 1.114 nan 8.150 nan 0.000 0.420 147 C N 1.512 120.717 119.300 -0.159 0.000 2.341 147 C HA 0.847 5.307 4.460 -0.001 0.000 0.338 147 C C -0.465 174.299 174.990 -0.377 0.000 1.257 147 C CA -0.434 58.513 59.018 -0.118 0.000 1.883 147 C CB -0.890 26.804 27.740 -0.077 0.000 2.334 147 C HN 0.657 nan 8.230 nan 0.000 0.524 148 F N 0.503 120.480 119.950 0.045 0.000 2.588 148 F HA 0.605 5.132 4.527 -0.001 0.000 0.310 148 F C 0.776 176.594 175.800 0.029 0.000 1.082 148 F CA -0.357 57.671 58.000 0.046 0.000 0.929 148 F CB 1.362 40.389 39.000 0.045 0.000 1.254 148 F HN 0.754 nan 8.300 nan 0.000 0.455 149 G N 0.707 109.631 108.800 0.207 0.000 2.467 149 G HA2 0.261 4.220 3.960 -0.001 0.000 0.257 149 G HA3 0.261 4.220 3.960 -0.001 0.000 0.257 149 G C 0.255 175.229 174.900 0.123 0.000 1.227 149 G CA -0.273 44.901 45.100 0.124 0.000 0.835 149 G HN 0.862 nan 8.290 nan 0.000 0.556 150 E N 0.447 120.703 120.200 0.094 0.000 2.347 150 E HA -0.076 4.274 4.350 -0.001 0.000 0.196 150 E C 2.180 178.870 176.600 0.149 0.000 1.008 150 E CA 0.527 56.987 56.400 0.101 0.000 0.852 150 E CB 0.196 29.959 29.700 0.104 0.000 0.783 150 E HN 0.594 nan 8.360 nan 0.000 0.505 151 K N 1.459 121.930 120.400 0.119 0.000 2.059 151 K HA -0.185 4.134 4.320 -0.001 0.000 0.212 151 K C -0.216 176.474 176.600 0.150 0.000 1.050 151 K CA 1.661 58.018 56.287 0.116 0.000 0.927 151 K CB 0.011 32.561 32.500 0.083 0.000 0.714 151 K HN -0.057 nan 8.250 nan 0.000 0.447 152 D N 0.079 120.576 120.400 0.161 0.000 2.564 152 D HA 0.075 4.715 4.640 -0.001 0.000 0.226 152 D C -0.105 176.310 176.300 0.191 0.000 1.149 152 D CA -0.175 53.940 54.000 0.191 0.000 0.994 152 D CB 0.163 41.083 40.800 0.201 0.000 1.029 152 D HN 0.218 nan 8.370 nan 0.000 0.517 153 Y N 1.654 122.004 120.300 0.084 0.000 2.114 153 Y HA -0.297 4.253 4.550 -0.001 0.000 0.284 153 Y C 2.311 178.221 175.900 0.017 0.000 1.143 153 Y CA 1.703 59.833 58.100 0.049 0.000 1.135 153 Y CB 0.231 38.717 38.460 0.043 0.000 0.980 153 Y HN 0.277 nan 8.280 nan 0.000 0.499 154 Q N 0.095 120.054 119.800 0.264 0.000 2.084 154 Q HA -0.322 4.018 4.340 -0.001 0.000 0.202 154 Q C 2.404 178.328 176.000 -0.126 0.000 0.978 154 Q CA 2.073 57.916 55.803 0.066 0.000 0.844 154 Q CB -0.301 28.473 28.738 0.059 0.000 0.898 154 Q HN 0.685 nan 8.270 nan 0.000 0.426 155 Q N -0.173 119.655 119.800 0.046 0.000 2.096 155 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 155 Q C 2.075 177.983 176.000 -0.153 0.000 0.982 155 Q CA 1.626 57.454 55.803 0.041 0.000 0.850 155 Q CB -0.216 28.670 28.738 0.248 0.000 0.901 155 Q HN 0.475 nan 8.270 nan 0.000 0.422 156 L N 0.579 121.708 121.223 -0.155 0.000 2.046 156 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 156 L C 2.250 178.956 176.870 -0.274 0.000 1.077 156 L CA 2.260 56.949 54.840 -0.251 0.000 0.747 156 L CB -0.972 40.961 42.059 -0.211 0.000 0.896 156 L HN 0.291 nan 8.230 nan 0.000 0.432 157 A N -0.743 121.913 122.820 -0.274 0.000 1.933 157 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 157 A C 2.309 179.778 177.584 -0.191 0.000 1.175 157 A CA 1.856 53.763 52.037 -0.217 0.000 0.628 157 A CB -0.953 17.948 19.000 -0.165 0.000 0.814 157 A HN 0.514 nan 8.150 nan 0.000 0.444 158 L N -0.422 120.658 121.223 -0.238 0.000 2.017 158 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 158 L C 2.142 178.903 176.870 -0.181 0.000 1.073 158 L CA 1.543 56.239 54.840 -0.240 0.000 0.745 158 L CB -0.210 41.635 42.059 -0.357 0.000 0.894 158 L HN 0.301 nan 8.230 nan 0.000 0.432 159 I N -0.315 120.113 120.570 -0.236 0.000 2.252 159 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 159 I C 2.684 178.729 176.117 -0.120 0.000 1.102 159 I CA 1.284 62.442 61.300 -0.237 0.000 1.385 159 I CB -1.359 36.312 38.000 -0.548 0.000 1.064 159 I HN 0.301 nan 8.210 nan 0.000 0.414 160 R N 0.550 120.968 120.500 -0.138 0.000 2.103 160 R HA -0.208 4.132 4.340 -0.001 0.000 0.242 160 R C 2.342 178.625 176.300 -0.027 0.000 1.142 160 R CA 1.513 57.574 56.100 -0.065 0.000 0.960 160 R CB -0.231 30.018 30.300 -0.084 0.000 0.858 160 R HN 0.314 nan 8.270 nan 0.000 0.439 161 K N 0.549 120.921 120.400 -0.047 0.000 2.031 161 K HA -0.124 4.196 4.320 -0.001 0.000 0.205 161 K C 2.132 178.743 176.600 0.017 0.000 1.049 161 K CA 1.221 57.495 56.287 -0.022 0.000 0.939 161 K CB -0.054 32.420 32.500 -0.043 0.000 0.717 161 K HN 0.125 nan 8.250 nan 0.000 0.438 162 M N 0.800 120.415 119.600 0.024 0.000 2.082 162 M HA -0.210 4.269 4.480 -0.001 0.000 0.258 162 M C 1.918 178.330 176.300 0.187 0.000 1.069 162 M CA 1.638 56.992 55.300 0.091 0.000 1.102 162 M CB -0.066 32.581 32.600 0.079 0.000 1.336 162 M HN -0.009 nan 8.290 nan 0.000 0.404 163 V N 0.642 120.675 119.914 0.198 0.000 2.332 163 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 163 V C 2.634 178.832 176.094 0.174 0.000 1.055 163 V CA 2.035 64.500 62.300 0.275 0.000 1.038 163 V CB -1.302 30.628 31.823 0.178 0.000 0.651 163 V HN 0.674 nan 8.190 nan 0.000 0.450 164 A N -0.193 122.681 122.820 0.091 0.000 1.873 164 A HA -0.217 4.103 4.320 -0.001 0.000 0.215 164 A C 1.973 179.580 177.584 0.039 0.000 1.186 164 A CA 1.933 53.999 52.037 0.049 0.000 0.616 164 A CB -0.658 18.355 19.000 0.023 0.000 0.823 164 A HN 0.529 nan 8.150 nan 0.000 0.442 165 D N -0.656 119.768 120.400 0.041 0.000 2.178 165 D HA -0.078 4.562 4.640 -0.001 0.000 0.202 165 D C 1.521 177.828 176.300 0.012 0.000 0.974 165 D CA 0.989 55.003 54.000 0.024 0.000 0.841 165 D CB -0.151 40.665 40.800 0.026 0.000 0.953 165 D HN 0.257 nan 8.370 nan 0.000 0.478 166 M N -0.891 118.729 119.600 0.033 0.000 2.431 166 M HA 0.253 4.733 4.480 -0.001 0.000 0.237 166 M C 1.008 177.194 176.300 -0.190 0.000 1.130 166 M CA 0.124 55.396 55.300 -0.046 0.000 1.002 166 M CB -0.044 32.577 32.600 0.035 0.000 1.524 166 M HN 0.068 nan 8.290 nan 0.000 0.482 167 G N 0.978 109.720 108.800 -0.097 0.000 2.198 167 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 167 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 167 G C -0.440 174.369 174.900 -0.152 0.000 1.025 167 G CA -0.129 44.905 45.100 -0.111 0.000 0.769 167 G HN 0.453 nan 8.290 nan 0.000 0.507 168 Y N 0.280 120.588 120.300 0.013 0.000 2.465 168 Y HA 0.351 4.901 4.550 -0.001 0.000 0.331 168 Y C 0.943 176.809 175.900 -0.056 0.000 1.102 168 Y CA -0.272 57.815 58.100 -0.022 0.000 1.358 168 Y CB 0.930 39.378 38.460 -0.020 0.000 1.213 168 Y HN 0.147 nan 8.280 nan 0.000 0.525 169 D N 4.806 125.257 120.400 0.085 0.000 2.563 169 D HA 0.315 4.955 4.640 -0.001 0.000 0.222 169 D C -1.018 175.266 176.300 -0.025 0.000 1.145 169 D CA 0.138 54.149 54.000 0.019 0.000 1.001 169 D CB -0.644 40.158 40.800 0.004 0.000 1.049 169 D HN 0.409 nan 8.370 nan 0.000 0.515 170 I N 1.845 122.381 120.570 -0.055 0.000 2.512 170 I HA 0.183 4.353 4.170 -0.001 0.000 0.287 170 I C -0.175 175.891 176.117 -0.084 0.000 1.069 170 I CA -1.124 60.089 61.300 -0.146 0.000 1.056 170 I CB 1.794 39.555 38.000 -0.398 0.000 1.229 170 I HN -0.019 nan 8.210 nan 0.000 0.429 171 N N 7.344 126.009 118.700 -0.058 0.000 2.431 171 N HA 0.203 4.942 4.740 -0.001 0.000 0.265 171 N C -0.785 174.730 175.510 0.008 0.000 1.184 171 N CA -0.032 53.006 53.050 -0.020 0.000 0.943 171 N CB 0.660 39.137 38.487 -0.017 0.000 1.080 171 N HN 0.351 nan 8.380 nan 0.000 0.477 172 I N 4.434 125.027 120.570 0.039 0.000 2.304 172 I HA 0.186 4.356 4.170 -0.001 0.000 0.291 172 I C -0.159 176.016 176.117 0.097 0.000 1.018 172 I CA -0.723 60.644 61.300 0.112 0.000 1.260 172 I CB 0.707 38.768 38.000 0.101 0.000 1.390 172 I HN 0.144 nan 8.210 nan 0.000 0.475 173 V N 5.730 125.720 119.914 0.128 0.000 2.370 173 V HA 0.514 4.633 4.120 -0.001 0.000 0.279 173 V C 0.800 176.964 176.094 0.116 0.000 1.029 173 V CA -0.643 61.708 62.300 0.085 0.000 0.870 173 V CB 1.544 33.399 31.823 0.052 0.000 0.984 173 V HN 0.901 nan 8.190 nan 0.000 0.451 174 G N 3.977 112.821 108.800 0.073 0.000 2.320 174 G HA2 0.518 4.478 3.960 -0.001 0.000 0.300 174 G HA3 0.518 4.478 3.960 -0.001 0.000 0.300 174 G C -0.610 174.322 174.900 0.054 0.000 1.126 174 G CA -0.258 44.882 45.100 0.067 0.000 0.896 174 G HN 0.558 nan 8.290 nan 0.000 0.436 175 V N 5.007 124.958 119.914 0.061 0.000 2.394 175 V HA 0.277 4.397 4.120 -0.001 0.000 0.282 175 V C -1.878 174.242 176.094 0.044 0.000 1.031 175 V CA -1.763 60.563 62.300 0.043 0.000 0.881 175 V CB 1.754 33.595 31.823 0.031 0.000 0.982 175 V HN 0.569 nan 8.190 nan 0.000 0.451 176 P HA 0.080 nan 4.420 nan 0.000 0.266 176 P C 0.294 177.616 177.300 0.035 0.000 1.195 176 P CA 0.365 63.489 63.100 0.041 0.000 0.768 176 P CB 0.389 32.109 31.700 0.034 0.000 0.838 241 D N -0.290 120.076 120.400 -0.056 0.000 2.525 241 D HA 0.341 4.981 4.640 -0.001 0.000 0.249 241 D C -0.611 175.613 176.300 -0.125 0.000 1.072 241 D CA -0.620 53.339 54.000 -0.067 0.000 1.067 241 D CB 1.279 42.054 40.800 -0.043 0.000 1.282 241 D HN 0.316 nan 8.370 nan 0.000 0.587 242 E N -0.218 119.887 120.200 -0.158 0.000 2.608 242 E HA 0.203 4.553 4.350 -0.001 0.000 0.259 242 E C -0.741 175.532 176.600 -0.545 0.000 0.951 242 E CA 0.457 56.651 56.400 -0.344 0.000 0.945 242 E CB 0.272 29.789 29.700 -0.305 0.000 0.916 242 E HN 0.155 nan 8.360 nan 0.000 0.477 243 L N 4.042 124.858 121.223 -0.678 0.000 2.365 243 L HA 0.559 4.898 4.340 -0.001 0.000 0.273 243 L C -0.673 175.777 176.870 -0.700 0.000 1.000 243 L CA -0.268 54.257 54.840 -0.525 0.000 0.819 243 L CB 0.716 42.625 42.059 -0.249 0.000 1.284 243 L HN 0.386 nan 8.230 nan 0.000 0.418 244 F N 2.262 122.200 119.950 -0.020 0.000 2.620 244 F HA 0.759 5.285 4.527 -0.001 0.000 0.320 244 F C -0.211 175.565 175.800 -0.040 0.000 1.069 244 F CA -0.849 57.136 58.000 -0.025 0.000 0.953 244 F CB 2.040 41.028 39.000 -0.020 0.000 1.322 244 F HN 0.174 nan 8.300 nan 0.000 0.479 245 I N 2.420 123.097 120.570 0.179 0.000 2.540 245 I HA 0.459 4.629 4.170 -0.001 0.000 0.280 245 I C -0.752 175.391 176.117 0.043 0.000 1.083 245 I CA -0.491 60.848 61.300 0.064 0.000 1.080 245 I CB 1.461 39.481 38.000 0.033 0.000 1.205 245 I HN 0.588 nan 8.210 nan 0.000 0.459 263 I N 6.675 127.175 120.570 -0.116 0.000 2.441 263 I HA 0.421 4.590 4.170 -0.001 0.000 0.287 263 I C -0.435 175.635 176.117 -0.077 0.000 1.049 263 I CA -0.173 61.087 61.300 -0.067 0.000 1.381 263 I CB 1.056 39.031 38.000 -0.042 0.000 1.409 263 I HN 0.423 nan 8.210 nan 0.000 0.523 264 L N 7.295 128.504 121.223 -0.023 0.000 2.388 264 L HA 0.447 4.786 4.340 -0.001 0.000 0.267 264 L C -0.292 176.598 176.870 0.033 0.000 0.995 264 L CA -0.335 54.514 54.840 0.015 0.000 0.864 264 L CB 0.983 43.083 42.059 0.069 0.000 1.216 264 L HN 0.515 nan 8.230 nan 0.000 0.430 265 M N 2.201 121.807 119.600 0.008 0.000 2.679 265 M HA 0.891 5.370 4.480 -0.001 0.000 0.287 265 M C -0.003 176.297 176.300 -0.000 0.000 1.202 265 M CA -0.602 54.688 55.300 -0.016 0.000 0.911 265 M CB 1.842 34.430 32.600 -0.021 0.000 1.556 265 M HN 0.604 nan 8.290 nan 0.000 0.511 266 A N -0.114 122.692 122.820 -0.022 0.000 2.583 266 A HA 0.864 5.183 4.320 -0.001 0.000 0.292 266 A C -1.753 175.816 177.584 -0.025 0.000 1.045 266 A CA -0.059 51.972 52.037 -0.010 0.000 0.672 266 A CB 0.995 19.997 19.000 0.004 0.000 1.283 266 A HN 1.137 nan 8.150 nan 0.000 0.419 273 R N 2.401 122.905 120.500 0.006 0.000 2.272 273 R HA 0.597 4.936 4.340 -0.001 0.000 0.323 273 R C -0.943 175.361 176.300 0.007 0.000 1.002 273 R CA -0.492 55.612 56.100 0.005 0.000 0.900 273 R CB 0.571 30.875 30.300 0.007 0.000 1.151 273 R HN 0.680 nan 8.270 nan 0.000 0.507 274 L N 5.990 127.214 121.223 0.002 0.000 2.417 274 L HA 0.432 4.772 4.340 -0.001 0.000 0.268 274 L C 0.087 176.963 176.870 0.010 0.000 1.158 274 L CA -0.378 54.465 54.840 0.005 0.000 0.819 274 L CB 0.969 43.026 42.059 -0.002 0.000 1.112 274 L HN 0.604 nan 8.230 nan 0.000 0.458 275 I N -0.921 119.661 120.570 0.020 0.000 2.828 275 I HA 0.669 4.838 4.170 -0.001 0.000 0.302 275 I C -1.323 174.813 176.117 0.031 0.000 1.101 275 I CA -0.726 60.592 61.300 0.031 0.000 1.031 275 I CB 2.366 40.396 38.000 0.049 0.000 1.231 275 I HN 0.396 nan 8.210 nan 0.000 0.427 276 D N 2.100 122.519 120.400 0.031 0.000 2.622 276 D HA 0.478 5.118 4.640 -0.001 0.000 0.255 276 D C -1.923 174.391 176.300 0.023 0.000 1.246 276 D CA -0.273 53.743 54.000 0.027 0.000 0.795 276 D CB 2.944 43.750 40.800 0.010 0.000 1.369 276 D HN 0.960 nan 8.370 nan 0.000 0.425 277 N N 0.156 118.869 118.700 0.020 0.000 2.927 277 N HA 0.602 5.342 4.740 -0.001 0.000 0.248 277 N C -1.357 174.150 175.510 -0.005 0.000 1.443 277 N CA -0.401 52.646 53.050 -0.005 0.000 0.870 277 N CB 2.183 40.674 38.487 0.008 0.000 1.444 277 N HN 0.432 nan 8.380 nan 0.000 0.519 278 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 278 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 278 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 278 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 278 Q HN 0.000 nan 8.270 nan 0.000 0.481