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 3qdn_1_B DATA FIRST_RESID 3 DATA SEQUENCE VQNIVNINES NLQQTLEQSX TTPVLFYFWS ERSQHCLQLT PVLESLAAQX DATA SEQUENCE XGQFILAKLD CDAEQXIAAQ FGLRAIPTVY LFQNGQPVDG FQGPQPEEAI DATA SEQUENCE RALLDKVLPR EEELKAQQAX QLXQEGNYID ALPLLKDAWQ LSSQNSEIGL DATA SEQUENCE LLAEAQIALN RSEEAEAVLK TIPLQDQDTR YQGLVAQIEL LKQAADTPEI DATA SEQUENCE QQLQQQVADN PQDAALATQL ALQLHQVGRN EEALELLFSH LRKDLTAAEG DATA SEQUENCE QTRKTFQEIL AALGTGDALA SKYRRQLYAL LY 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.046 176.094 -0.080 0.000 1.182 3 V CA 0.000 62.255 62.300 -0.076 0.000 1.235 3 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 4 Q N 1.832 121.579 119.800 -0.088 0.000 2.378 4 Q HA 0.291 4.630 4.340 -0.000 0.000 0.205 4 Q C 1.438 177.372 176.000 -0.109 0.000 0.954 4 Q CA 1.891 57.643 55.803 -0.086 0.000 0.901 4 Q CB -0.106 28.584 28.738 -0.079 0.000 0.981 4 Q HN 0.900 nan 8.270 nan 0.000 0.483 5 N N -1.125 117.488 118.700 -0.144 0.000 2.299 5 N HA 0.236 4.976 4.740 -0.000 0.000 0.246 5 N C -1.111 174.281 175.510 -0.197 0.000 1.254 5 N CA -0.098 52.834 53.050 -0.196 0.000 0.879 5 N CB 1.024 39.336 38.487 -0.293 0.000 1.214 5 N HN 0.038 nan 8.380 nan 0.000 0.510 6 I N 1.069 121.554 120.570 -0.143 0.000 2.437 6 I HA 0.292 4.461 4.170 -0.000 0.000 0.298 6 I C -0.320 175.734 176.117 -0.104 0.000 0.984 6 I CA -0.766 60.461 61.300 -0.122 0.000 1.214 6 I CB 1.851 39.791 38.000 -0.101 0.000 1.365 6 I HN -0.290 nan 8.210 nan 0.000 0.469 7 V N 5.567 125.415 119.914 -0.111 0.000 2.525 7 V HA 0.368 4.488 4.120 -0.000 0.000 0.299 7 V C -0.412 175.634 176.094 -0.079 0.000 1.034 7 V CA -0.915 61.328 62.300 -0.095 0.000 0.863 7 V CB 1.725 33.477 31.823 -0.119 0.000 0.999 7 V HN 0.631 nan 8.190 nan 0.000 0.423 8 N N 4.906 123.585 118.700 -0.035 0.000 2.422 8 N HA 0.365 5.105 4.740 -0.000 0.000 0.264 8 N C -0.731 174.772 175.510 -0.012 0.000 1.063 8 N CA -0.420 52.633 53.050 0.005 0.000 0.959 8 N CB 1.747 40.261 38.487 0.045 0.000 1.087 8 N HN 0.430 nan 8.380 nan 0.000 0.483 9 I N 2.995 123.551 120.570 -0.023 0.000 2.371 9 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 9 I C 0.468 176.581 176.117 -0.007 0.000 1.028 9 I CA -0.256 61.028 61.300 -0.026 0.000 1.345 9 I CB 0.341 38.315 38.000 -0.043 0.000 1.407 9 I HN 0.596 nan 8.210 nan 0.000 0.501 10 N N 3.751 122.456 118.700 0.009 0.000 3.102 10 N HA 0.285 5.025 4.740 -0.000 0.000 0.299 10 N C 0.154 175.684 175.510 0.033 0.000 1.482 10 N CA -0.758 52.299 53.050 0.013 0.000 0.785 10 N CB 0.721 39.212 38.487 0.005 0.000 1.680 10 N HN 0.335 nan 8.380 nan 0.000 0.594 11 E N -0.870 119.350 120.200 0.032 0.000 2.204 11 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 11 E C 0.788 177.413 176.600 0.041 0.000 0.989 11 E CA 1.393 57.820 56.400 0.044 0.000 0.824 11 E CB -0.054 29.668 29.700 0.037 0.000 0.756 11 E HN 0.665 nan 8.360 nan 0.000 0.477 12 S N 0.911 116.630 115.700 0.030 0.000 2.593 12 S HA -0.027 4.442 4.470 -0.000 0.000 0.217 12 S C 1.202 175.820 174.600 0.030 0.000 0.966 12 S CA 0.597 58.813 58.200 0.027 0.000 0.914 12 S CB 0.004 63.216 63.200 0.019 0.000 0.776 12 S HN 0.270 nan 8.310 nan 0.000 0.523 13 N N 0.402 119.123 118.700 0.034 0.000 2.143 13 N HA 0.144 4.884 4.740 -0.000 0.000 0.222 13 N C 1.048 176.594 175.510 0.060 0.000 1.264 13 N CA -0.060 53.012 53.050 0.036 0.000 0.897 13 N CB -0.477 38.020 38.487 0.017 0.000 1.092 13 N HN 0.316 nan 8.380 nan 0.000 0.516 14 L N 0.699 121.973 121.223 0.085 0.000 2.046 14 L HA -0.013 4.326 4.340 -0.000 0.000 0.208 14 L C 1.980 178.939 176.870 0.148 0.000 1.077 14 L CA 1.943 56.868 54.840 0.142 0.000 0.747 14 L CB -0.443 41.714 42.059 0.163 0.000 0.896 14 L HN 0.050 nan 8.230 nan 0.000 0.432 15 Q N -0.400 119.464 119.800 0.108 0.000 2.079 15 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 15 Q C 2.232 178.287 176.000 0.091 0.000 0.974 15 Q CA 1.903 57.763 55.803 0.096 0.000 0.840 15 Q CB -0.498 28.281 28.738 0.069 0.000 0.898 15 Q HN 0.760 nan 8.270 nan 0.000 0.430 16 Q N 0.273 120.117 119.800 0.073 0.000 2.224 16 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 16 Q C 1.563 177.605 176.000 0.070 0.000 0.970 16 Q CA 1.937 57.776 55.803 0.061 0.000 0.865 16 Q CB -0.218 28.544 28.738 0.040 0.000 0.922 16 Q HN 0.250 nan 8.270 nan 0.000 0.445 17 T N 0.918 115.522 114.554 0.084 0.000 2.851 17 T HA 0.023 4.372 4.350 -0.000 0.000 0.262 17 T C 1.696 176.495 174.700 0.164 0.000 1.043 17 T CA 1.122 63.273 62.100 0.085 0.000 1.140 17 T CB -0.225 68.673 68.868 0.050 0.000 0.872 17 T HN 0.215 nan 8.240 nan 0.000 0.446 18 L N 0.894 122.247 121.223 0.218 0.000 2.013 18 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 18 L C 2.691 179.668 176.870 0.177 0.000 1.073 18 L CA 1.640 56.618 54.840 0.229 0.000 0.753 18 L CB -0.625 41.548 42.059 0.191 0.000 0.890 18 L HN 0.310 nan 8.230 nan 0.000 0.432 19 E N -0.626 119.650 120.200 0.127 0.000 2.204 19 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 19 E C 2.122 178.778 176.600 0.094 0.000 0.989 19 E CA 0.769 57.229 56.400 0.099 0.000 0.824 19 E CB 0.017 29.761 29.700 0.073 0.000 0.756 19 E HN 0.341 nan 8.360 nan 0.000 0.477 20 Q N 1.251 121.106 119.800 0.092 0.000 2.230 20 Q HA -0.068 4.271 4.340 -0.000 0.000 0.202 20 Q C 0.892 176.955 176.000 0.106 0.000 0.963 20 Q CA 0.709 56.559 55.803 0.079 0.000 0.866 20 Q CB 0.011 28.780 28.738 0.053 0.000 0.931 20 Q HN 0.181 nan 8.270 nan 0.000 0.452 24 T N 4.109 118.715 114.554 0.087 0.000 2.848 24 T HA 0.567 4.917 4.350 -0.000 0.000 0.285 24 T C -3.072 171.708 174.700 0.133 0.000 0.995 24 T CA -1.447 60.709 62.100 0.093 0.000 0.970 24 T CB 2.430 71.337 68.868 0.064 0.000 0.976 24 T HN -0.071 nan 8.240 nan 0.000 0.441 25 P HA 0.205 nan 4.420 nan 0.000 0.266 25 P C -0.913 176.523 177.300 0.227 0.000 1.195 25 P CA -0.231 62.987 63.100 0.198 0.000 0.768 25 P CB 0.542 32.356 31.700 0.190 0.000 0.838 26 V N 4.520 124.583 119.914 0.249 0.000 2.483 26 V HA 0.203 4.322 4.120 -0.000 0.000 0.297 26 V C 0.147 176.372 176.094 0.217 0.000 1.027 26 V CA -0.776 61.630 62.300 0.176 0.000 0.855 26 V CB 1.733 33.597 31.823 0.068 0.000 0.995 26 V HN 0.365 nan 8.190 nan 0.000 0.424 27 L N 5.904 127.231 121.223 0.173 0.000 2.283 27 L HA 0.529 4.868 4.340 -0.000 0.000 0.287 27 L C -0.523 176.341 176.870 -0.011 0.000 1.073 27 L CA 0.407 55.319 54.840 0.121 0.000 0.822 27 L CB 0.057 42.119 42.059 0.004 0.000 1.186 27 L HN 0.454 nan 8.230 nan 0.000 0.436 28 F N 5.141 125.112 119.950 0.034 0.000 2.443 28 F HA 0.217 4.744 4.527 -0.000 0.000 0.353 28 F C -0.314 175.447 175.800 -0.066 0.000 1.101 28 F CA 0.309 58.215 58.000 -0.157 0.000 1.226 28 F CB 0.635 39.454 39.000 -0.302 0.000 1.140 28 F HN 0.401 nan 8.300 nan 0.000 0.557 29 Y N 5.168 125.319 120.300 -0.249 0.000 2.349 29 Y HA 0.434 4.983 4.550 -0.000 0.000 0.324 29 Y C -1.711 174.140 175.900 -0.082 0.000 1.005 29 Y CA -2.402 55.648 58.100 -0.084 0.000 1.240 29 Y CB 0.229 38.658 38.460 -0.052 0.000 1.117 29 Y HN 0.412 nan 8.280 nan 0.000 0.463 30 F N 7.417 127.394 119.950 0.045 0.000 2.375 30 F HA 0.340 4.866 4.527 -0.000 0.000 0.362 30 F C -0.168 175.525 175.800 -0.178 0.000 1.129 30 F CA -0.537 57.413 58.000 -0.084 0.000 1.154 30 F CB 0.337 39.309 39.000 -0.046 0.000 1.205 30 F HN 0.518 nan 8.300 nan 0.000 0.513 31 W N 2.258 123.317 121.300 -0.401 0.000 2.975 31 W HA 0.818 5.478 4.660 -0.000 0.000 0.342 31 W C -1.375 175.029 176.519 -0.192 0.000 1.168 31 W CA -1.400 55.677 57.345 -0.447 0.000 1.141 31 W CB 1.428 30.317 29.460 -0.952 0.000 1.445 31 W HN 0.413 nan 8.180 nan 0.000 0.560 32 S N -0.600 115.069 115.700 -0.051 0.000 2.643 32 S HA 0.287 4.757 4.470 -0.000 0.000 0.270 32 S C -0.167 174.483 174.600 0.083 0.000 1.166 32 S CA -0.419 57.661 58.200 -0.199 0.000 0.815 32 S CB 1.734 64.858 63.200 -0.126 0.000 1.139 32 S HN 0.536 nan 8.310 nan 0.000 0.472 33 E N 0.615 120.829 120.200 0.023 0.000 2.489 33 E HA 0.068 4.418 4.350 -0.000 0.000 0.204 33 E C 1.408 178.045 176.600 0.060 0.000 1.006 33 E CA -0.199 56.266 56.400 0.109 0.000 0.936 33 E CB 0.251 30.019 29.700 0.114 0.000 1.002 33 E HN 0.598 nan 8.360 nan 0.000 0.488 34 R N 0.976 121.490 120.500 0.023 0.000 2.339 34 R HA 0.092 4.432 4.340 -0.000 0.000 0.199 34 R C 0.696 177.007 176.300 0.019 0.000 1.018 34 R CA 0.332 56.440 56.100 0.013 0.000 1.036 34 R CB 0.038 30.335 30.300 -0.004 0.000 0.899 34 R HN -0.187 nan 8.270 nan 0.000 0.473 35 S N 1.856 117.587 115.700 0.051 0.000 2.448 35 S HA 0.045 4.515 4.470 -0.000 0.000 0.320 35 S C 1.107 175.738 174.600 0.052 0.000 1.071 35 S CA -0.891 57.340 58.200 0.051 0.000 1.113 35 S CB 1.497 64.772 63.200 0.125 0.000 0.972 35 S HN 0.444 nan 8.310 nan 0.000 0.465 36 Q N 4.179 123.953 119.800 -0.044 0.000 2.197 36 Q HA -0.226 4.114 4.340 -0.000 0.000 0.207 36 Q C 0.491 176.516 176.000 0.042 0.000 0.984 36 Q CA 1.802 57.576 55.803 -0.047 0.000 0.869 36 Q CB -0.563 28.089 28.738 -0.144 0.000 0.906 36 Q HN 0.813 nan 8.270 nan 0.000 0.426 37 H N 0.279 119.421 119.070 0.120 0.000 2.428 37 H HA 0.041 4.597 4.556 -0.000 0.000 0.296 37 H C 2.188 177.627 175.328 0.185 0.000 1.062 37 H CA 0.825 56.958 56.048 0.142 0.000 1.350 37 H CB -0.347 29.509 29.762 0.157 0.000 1.403 37 H HN 0.382 nan 8.280 nan 0.000 0.533 38 C N 0.457 119.959 119.300 0.337 0.000 2.448 38 C HA 0.000 4.460 4.460 -0.000 0.000 0.280 38 C C 2.928 178.066 174.990 0.246 0.000 1.398 38 C CA 0.025 59.261 59.018 0.364 0.000 1.774 38 C CB -1.141 26.838 27.740 0.398 0.000 1.888 38 C HN 0.429 nan 8.230 nan 0.000 0.519 39 L N 0.809 122.143 121.223 0.185 0.000 1.994 39 L HA -0.260 4.079 4.340 -0.000 0.000 0.208 39 L C 2.700 179.625 176.870 0.091 0.000 1.071 39 L CA 1.912 56.824 54.840 0.120 0.000 0.745 39 L CB -0.335 41.781 42.059 0.095 0.000 0.892 39 L HN 0.402 nan 8.230 nan 0.000 0.431 40 Q N -1.206 118.657 119.800 0.104 0.000 2.212 40 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 40 Q C 1.881 177.909 176.000 0.047 0.000 0.950 40 Q CA 0.697 56.540 55.803 0.067 0.000 0.863 40 Q CB -0.394 28.386 28.738 0.069 0.000 0.944 40 Q HN 0.251 nan 8.270 nan 0.000 0.465 41 L N 0.789 122.060 121.223 0.081 0.000 2.093 41 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 41 L C 1.803 178.609 176.870 -0.107 0.000 1.085 41 L CA 1.971 56.822 54.840 0.019 0.000 0.755 41 L CB -0.893 41.227 42.059 0.102 0.000 0.904 41 L HN 0.203 nan 8.230 nan 0.000 0.435 42 T N 0.700 115.229 114.554 -0.043 0.000 2.622 42 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 42 T C -0.408 174.210 174.700 -0.138 0.000 1.047 42 T CA 2.067 64.094 62.100 -0.122 0.000 1.159 42 T CB -1.242 67.581 68.868 -0.076 0.000 0.863 42 T HN 0.298 nan 8.240 nan 0.000 0.422 43 P HA -0.006 nan 4.420 nan 0.000 0.218 43 P C 1.613 178.872 177.300 -0.068 0.000 1.148 43 P CA 0.505 63.564 63.100 -0.068 0.000 0.822 43 P CB -0.244 31.432 31.700 -0.039 0.000 0.784 44 V N -0.341 119.531 119.914 -0.070 0.000 2.261 44 V HA -0.240 3.879 4.120 -0.000 0.000 0.246 44 V C 2.465 178.520 176.094 -0.065 0.000 1.047 44 V CA 1.782 64.047 62.300 -0.058 0.000 1.015 44 V CB -1.297 30.496 31.823 -0.049 0.000 0.642 44 V HN 0.052 nan 8.190 nan 0.000 0.446 45 L N -0.525 120.622 121.223 -0.126 0.000 2.093 45 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 45 L C 2.544 179.390 176.870 -0.041 0.000 1.085 45 L CA 1.613 56.385 54.840 -0.113 0.000 0.755 45 L CB -0.641 41.235 42.059 -0.305 0.000 0.904 45 L HN 0.370 nan 8.230 nan 0.000 0.435 46 E N -0.501 119.644 120.200 -0.091 0.000 2.077 46 E HA -0.225 4.124 4.350 -0.000 0.000 0.193 46 E C 2.371 178.941 176.600 -0.051 0.000 0.989 46 E CA 1.443 57.796 56.400 -0.078 0.000 0.800 46 E CB -0.075 29.566 29.700 -0.098 0.000 0.746 46 E HN 0.289 nan 8.360 nan 0.000 0.452 47 S N 0.573 116.250 115.700 -0.039 0.000 2.353 47 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 47 S C 1.983 176.585 174.600 0.004 0.000 1.035 47 S CA 0.986 59.173 58.200 -0.023 0.000 1.025 47 S CB -0.259 62.930 63.200 -0.019 0.000 0.902 47 S HN 0.201 nan 8.310 nan 0.000 0.440 48 L N 0.905 122.156 121.223 0.046 0.000 2.127 48 L HA -0.126 4.213 4.340 -0.000 0.000 0.211 48 L C 2.858 179.826 176.870 0.163 0.000 1.089 48 L CA 1.202 56.123 54.840 0.136 0.000 0.757 48 L CB -0.713 41.458 42.059 0.186 0.000 0.899 48 L HN 0.457 nan 8.230 nan 0.000 0.434 49 A N -0.147 122.701 122.820 0.047 0.000 1.930 49 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 49 A C 2.536 179.982 177.584 -0.231 0.000 1.175 49 A CA 1.494 53.374 52.037 -0.262 0.000 0.627 49 A CB -0.497 18.361 19.000 -0.237 0.000 0.815 49 A HN 0.401 nan 8.150 nan 0.000 0.443 50 A N -0.946 121.805 122.820 -0.116 0.000 1.877 50 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 50 A C 1.495 179.036 177.584 -0.072 0.000 1.186 50 A CA 1.420 53.402 52.037 -0.091 0.000 0.620 50 A CB -0.235 18.729 19.000 -0.061 0.000 0.822 50 A HN 0.657 nan 8.150 nan 0.000 0.443 55 Q N -0.149 119.628 119.800 -0.038 0.000 2.408 55 Q HA 0.434 4.774 4.340 -0.000 0.000 0.205 55 Q C 0.555 176.657 176.000 0.169 0.000 0.919 55 Q CA 0.278 56.122 55.803 0.069 0.000 0.932 55 Q CB 0.168 28.972 28.738 0.109 0.000 1.058 55 Q HN 0.606 nan 8.270 nan 0.000 0.517 56 F N -2.389 117.560 119.950 -0.001 0.000 2.692 56 F HA 0.637 5.163 4.527 -0.000 0.000 0.320 56 F C -1.443 174.342 175.800 -0.026 0.000 1.123 56 F CA -1.573 56.426 58.000 -0.002 0.000 0.961 56 F CB 1.060 40.063 39.000 0.006 0.000 1.383 56 F HN -0.311 nan 8.300 nan 0.000 0.483 57 I N 2.747 123.338 120.570 0.035 0.000 2.436 57 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 57 I C -1.248 174.877 176.117 0.012 0.000 1.010 57 I CA -1.034 60.182 61.300 -0.140 0.000 1.098 57 I CB 1.882 39.826 38.000 -0.092 0.000 1.266 57 I HN 0.577 nan 8.210 nan 0.000 0.434 58 L N 6.771 127.937 121.223 -0.094 0.000 2.361 58 L HA 0.528 4.867 4.340 -0.000 0.000 0.278 58 L C 0.165 176.945 176.870 -0.151 0.000 1.113 58 L CA 0.229 55.078 54.840 0.015 0.000 0.849 58 L CB 0.773 42.846 42.059 0.024 0.000 1.155 58 L HN 0.702 nan 8.230 nan 0.000 0.452 59 A N 6.373 129.018 122.820 -0.292 0.000 2.316 59 A HA 0.459 4.778 4.320 -0.000 0.000 0.324 59 A C -0.225 177.159 177.584 -0.333 0.000 1.375 59 A CA -0.721 51.024 52.037 -0.487 0.000 0.882 59 A CB -0.083 18.222 19.000 -1.159 0.000 1.152 59 A HN 0.695 nan 8.150 nan 0.000 0.512 60 K N 2.368 122.692 120.400 -0.127 0.000 2.297 60 K HA 0.322 4.642 4.320 -0.000 0.000 0.286 60 K C -0.939 175.702 176.600 0.068 0.000 1.053 60 K CA -0.331 55.985 56.287 0.049 0.000 0.940 60 K CB 1.341 33.892 32.500 0.085 0.000 1.019 60 K HN 0.526 nan 8.250 nan 0.000 0.475 61 L N 4.192 125.424 121.223 0.015 0.000 2.316 61 L HA 0.206 4.546 4.340 -0.000 0.000 0.280 61 L C -0.805 175.855 176.870 -0.350 0.000 1.006 61 L CA -0.405 54.349 54.840 -0.143 0.000 0.836 61 L CB 1.264 43.111 42.059 -0.353 0.000 1.221 61 L HN 0.636 nan 8.230 nan 0.000 0.418 62 D N 3.933 124.050 120.400 -0.472 0.000 2.383 62 D HA 0.045 4.685 4.640 -0.000 0.000 0.245 62 D C 1.123 177.061 176.300 -0.604 0.000 1.263 62 D CA -0.142 53.229 54.000 -1.049 0.000 0.936 62 D CB 0.758 41.089 40.800 -0.782 0.000 1.053 62 D HN 0.601 nan 8.370 nan 0.000 0.507 63 C N 2.481 121.448 119.300 -0.556 0.000 2.440 63 C HA -0.083 4.377 4.460 -0.000 0.000 0.278 63 C C 0.758 175.606 174.990 -0.237 0.000 1.295 63 C CA 0.327 59.181 59.018 -0.273 0.000 1.738 63 C CB -0.465 27.171 27.740 -0.173 0.000 1.987 63 C HN 0.579 nan 8.230 nan 0.000 0.492 64 D N 0.768 120.984 120.400 -0.307 0.000 2.622 64 D HA 0.540 5.180 4.640 -0.000 0.000 0.262 64 D C -0.230 175.912 176.300 -0.263 0.000 1.189 64 D CA 0.537 54.403 54.000 -0.225 0.000 0.985 64 D CB 0.239 40.929 40.800 -0.184 0.000 0.994 64 D HN 0.396 nan 8.370 nan 0.000 0.513 65 A N 1.417 124.099 122.820 -0.231 0.000 2.509 65 A HA 0.431 4.751 4.320 -0.000 0.000 0.282 65 A C -0.531 176.973 177.584 -0.133 0.000 1.054 65 A CA -0.708 51.232 52.037 -0.162 0.000 0.820 65 A CB 1.185 20.123 19.000 -0.103 0.000 1.333 65 A HN 0.013 nan 8.150 nan 0.000 0.409 66 E N 2.506 122.628 120.200 -0.130 0.000 3.898 66 E HA 0.154 4.504 4.350 -0.000 0.000 0.219 66 E C -0.114 176.455 176.600 -0.051 0.000 1.207 66 E CA -0.165 56.189 56.400 -0.076 0.000 1.240 66 E CB 0.772 30.427 29.700 -0.075 0.000 1.239 66 E HN 0.864 nan 8.360 nan 0.000 0.422 70 A N 1.407 124.289 122.820 0.104 0.000 1.972 70 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 70 A C 2.363 180.020 177.584 0.122 0.000 1.169 70 A CA 2.190 54.280 52.037 0.087 0.000 0.635 70 A CB -0.566 18.449 19.000 0.026 0.000 0.810 70 A HN 0.477 nan 8.150 nan 0.000 0.446 71 A N -0.403 122.481 122.820 0.106 0.000 1.917 71 A HA -0.251 4.068 4.320 -0.000 0.000 0.219 71 A C 1.921 179.557 177.584 0.086 0.000 1.182 71 A CA 1.678 53.756 52.037 0.069 0.000 0.633 71 A CB -0.528 18.498 19.000 0.043 0.000 0.819 71 A HN 0.677 nan 8.150 nan 0.000 0.448 72 Q N -2.210 117.697 119.800 0.179 0.000 2.282 72 Q HA 0.200 4.539 4.340 -0.000 0.000 0.205 72 Q C -0.139 175.747 176.000 -0.190 0.000 0.915 72 Q CA 0.066 55.869 55.803 0.000 0.000 0.949 72 Q CB -0.030 28.684 28.738 -0.039 0.000 1.035 72 Q HN 0.772 nan 8.270 nan 0.000 0.484 73 F N -0.836 119.033 119.950 -0.134 0.000 2.688 73 F HA 0.266 4.793 4.527 -0.000 0.000 0.310 73 F C 1.349 176.991 175.800 -0.263 0.000 1.098 73 F CA -0.145 57.726 58.000 -0.215 0.000 1.228 73 F CB 1.182 39.970 39.000 -0.353 0.000 1.042 73 F HN 0.131 nan 8.300 nan 0.000 0.557 74 G N 1.724 110.473 108.800 -0.086 0.000 2.296 74 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.282 74 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.282 74 G C 0.070 174.900 174.900 -0.117 0.000 1.014 74 G CA 0.218 45.253 45.100 -0.108 0.000 0.812 74 G HN 0.255 nan 8.290 nan 0.000 0.508 75 L N -1.744 119.394 121.223 -0.141 0.000 2.461 75 L HA 0.614 4.953 4.340 -0.000 0.000 0.272 75 L C 1.630 178.459 176.870 -0.068 0.000 1.197 75 L CA 0.072 54.824 54.840 -0.146 0.000 0.836 75 L CB 0.242 42.162 42.059 -0.231 0.000 1.105 75 L HN 0.100 nan 8.230 nan 0.000 0.477 76 R N 1.661 122.144 120.500 -0.028 0.000 2.156 76 R HA 0.448 4.788 4.340 -0.000 0.000 0.207 76 R C 0.290 176.600 176.300 0.016 0.000 1.040 76 R CA 1.016 57.117 56.100 0.002 0.000 1.013 76 R CB 0.194 30.510 30.300 0.026 0.000 0.931 76 R HN 0.901 nan 8.270 nan 0.000 0.465 77 A N -0.761 122.074 122.820 0.026 0.000 2.566 77 A HA 0.706 5.025 4.320 -0.000 0.000 0.291 77 A C -1.469 176.145 177.584 0.050 0.000 1.278 77 A CA -0.716 51.350 52.037 0.050 0.000 0.711 77 A CB 0.966 20.020 19.000 0.091 0.000 1.332 77 A HN 0.095 nan 8.150 nan 0.000 0.478 78 I N 1.237 121.859 120.570 0.087 0.000 2.610 78 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 78 I C -2.550 173.670 176.117 0.171 0.000 1.163 78 I CA -1.585 59.783 61.300 0.112 0.000 1.044 78 I CB 2.753 40.791 38.000 0.062 0.000 1.251 78 I HN 0.487 nan 8.210 nan 0.000 0.424 79 P HA 0.277 nan 4.420 nan 0.000 0.279 79 P C -0.724 176.731 177.300 0.258 0.000 1.239 79 P CA -0.179 63.084 63.100 0.272 0.000 0.789 79 P CB 1.237 33.179 31.700 0.404 0.000 0.933 80 T N -0.915 113.809 114.554 0.284 0.000 2.912 80 T HA 0.644 4.994 4.350 -0.000 0.000 0.288 80 T C 0.114 175.050 174.700 0.394 0.000 1.030 80 T CA -0.734 61.515 62.100 0.248 0.000 1.020 80 T CB 1.343 70.293 68.868 0.138 0.000 1.056 80 T HN 0.368 nan 8.240 nan 0.000 0.480 81 V N -0.136 119.853 119.914 0.125 0.000 3.019 81 V HA 0.905 5.025 4.120 -0.000 0.000 0.317 81 V C -1.504 174.778 176.094 0.313 0.000 1.094 81 V CA -1.200 61.197 62.300 0.162 0.000 1.000 81 V CB 1.458 33.142 31.823 -0.233 0.000 1.060 81 V HN 1.041 nan 8.190 nan 0.000 0.443 82 Y N 1.256 121.725 120.300 0.281 0.000 2.409 82 Y HA 0.526 5.076 4.550 -0.000 0.000 0.321 82 Y C -0.908 175.261 175.900 0.449 0.000 1.209 82 Y CA -0.636 57.658 58.100 0.323 0.000 1.086 82 Y CB 1.940 40.660 38.460 0.434 0.000 1.320 82 Y HN 0.980 nan 8.280 nan 0.000 0.440 83 L N 5.409 126.807 121.223 0.292 0.000 2.313 83 L HA 0.483 4.823 4.340 -0.000 0.000 0.282 83 L C -1.514 175.698 176.870 0.570 0.000 1.092 83 L CA 0.245 55.291 54.840 0.343 0.000 0.831 83 L CB -0.183 41.922 42.059 0.077 0.000 1.159 83 L HN 0.396 nan 8.230 nan 0.000 0.442 84 F N 4.222 124.370 119.950 0.330 0.000 2.415 84 F HA 0.545 5.072 4.527 -0.000 0.000 0.348 84 F C 0.270 176.193 175.800 0.204 0.000 1.119 84 F CA -0.393 57.779 58.000 0.287 0.000 1.069 84 F CB 1.345 40.561 39.000 0.360 0.000 1.124 84 F HN 0.520 nan 8.300 nan 0.000 0.472 85 Q N 2.492 122.451 119.800 0.264 0.000 2.389 85 Q HA 0.357 4.697 4.340 -0.000 0.000 0.277 85 Q C -0.285 175.798 176.000 0.138 0.000 1.082 85 Q CA -0.651 55.263 55.803 0.185 0.000 0.810 85 Q CB 1.443 30.257 28.738 0.127 0.000 1.374 85 Q HN 0.611 nan 8.270 nan 0.000 0.422 86 N N 2.061 120.835 118.700 0.123 0.000 2.708 86 N HA -0.264 4.475 4.740 -0.000 0.000 0.251 86 N C 0.356 175.931 175.510 0.108 0.000 1.017 86 N CA 1.588 54.697 53.050 0.098 0.000 0.742 86 N CB -1.076 37.451 38.487 0.066 0.000 0.943 86 N HN 1.112 nan 8.380 nan 0.000 0.539 87 G N -1.451 107.448 108.800 0.165 0.000 2.184 87 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 87 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 87 G C -0.135 174.875 174.900 0.183 0.000 0.975 87 G CA 0.802 46.015 45.100 0.189 0.000 0.642 87 G HN 0.500 nan 8.290 nan 0.000 0.536 88 Q N -0.605 119.252 119.800 0.095 0.000 2.456 88 Q HA 0.470 4.810 4.340 -0.000 0.000 0.283 88 Q C -2.918 172.808 176.000 -0.456 0.000 1.084 88 Q CA -1.989 53.729 55.803 -0.143 0.000 0.801 88 Q CB 2.013 30.695 28.738 -0.094 0.000 1.434 88 Q HN 0.094 nan 8.270 nan 0.000 0.419 89 P HA 0.014 nan 4.420 nan 0.000 0.266 89 P C -0.041 177.184 177.300 -0.125 0.000 1.195 89 P CA 0.252 62.922 63.100 -0.716 0.000 0.768 89 P CB 0.769 32.081 31.700 -0.647 0.000 0.838 90 V N 1.256 121.254 119.914 0.140 0.000 3.264 90 V HA 0.266 4.386 4.120 -0.000 0.000 0.217 90 V C 0.085 176.261 176.094 0.137 0.000 1.236 90 V CA 1.025 63.392 62.300 0.112 0.000 1.287 90 V CB 0.026 31.881 31.823 0.052 0.000 1.241 90 V HN 0.456 nan 8.190 nan 0.000 0.518 91 D N -1.497 118.806 120.400 -0.161 0.000 2.753 91 D HA 0.616 5.256 4.640 -0.000 0.000 0.224 91 D C -0.573 174.993 176.300 -1.223 0.000 1.213 91 D CA 0.474 54.185 54.000 -0.482 0.000 0.833 91 D CB 2.160 42.847 40.800 -0.187 0.000 1.607 91 D HN 0.542 nan 8.370 nan 0.000 0.463 92 G N 0.648 108.769 108.800 -1.132 0.000 2.556 92 G HA2 0.482 4.442 3.960 -0.000 0.000 0.294 92 G HA3 0.482 4.442 3.960 -0.000 0.000 0.294 92 G C -1.381 173.438 174.900 -0.136 0.000 1.516 92 G CA -0.812 43.813 45.100 -0.791 0.000 0.824 92 G HN 0.393 nan 8.290 nan 0.000 0.535 93 F N -0.539 119.392 119.950 -0.031 0.000 2.611 93 F HA 0.934 5.461 4.527 -0.000 0.000 0.374 93 F C 0.061 175.931 175.800 0.117 0.000 1.110 93 F CA -1.074 56.953 58.000 0.046 0.000 1.090 93 F CB 1.234 40.237 39.000 0.004 0.000 1.388 93 F HN 0.776 nan 8.300 nan 0.000 0.501 94 Q N 0.165 120.230 119.800 0.443 0.000 2.615 94 Q HA 0.682 5.022 4.340 -0.000 0.000 0.298 94 Q C -0.334 175.897 176.000 0.386 0.000 1.023 94 Q CA -0.877 55.125 55.803 0.332 0.000 0.768 94 Q CB 1.735 30.586 28.738 0.188 0.000 1.500 94 Q HN 1.785 nan 8.270 nan 0.000 0.441 95 G N 0.823 109.769 108.800 0.243 0.000 2.741 95 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.222 95 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.222 95 G C -2.607 172.327 174.900 0.057 0.000 1.364 95 G CA -0.337 44.786 45.100 0.039 0.000 0.866 95 G HN 0.706 nan 8.290 nan 0.000 0.555 96 P HA 0.227 nan 4.420 nan 0.000 0.205 96 P C -0.061 177.161 177.300 -0.131 0.000 1.858 96 P CA -0.178 62.858 63.100 -0.106 0.000 0.998 96 P CB 0.481 32.062 31.700 -0.198 0.000 1.875 97 Q N 2.808 122.456 119.800 -0.253 0.000 2.337 97 Q HA 0.182 4.521 4.340 -0.000 0.000 0.270 97 Q C -1.767 174.047 176.000 -0.310 0.000 1.002 97 Q CA -1.460 54.058 55.803 -0.476 0.000 0.888 97 Q CB 0.646 28.728 28.738 -1.093 0.000 1.222 97 Q HN 0.314 nan 8.270 nan 0.000 0.400 98 P HA -0.030 nan 4.420 nan 0.000 0.275 98 P C -0.068 177.163 177.300 -0.115 0.000 1.266 98 P CA -0.019 63.007 63.100 -0.123 0.000 0.793 98 P CB 0.564 32.206 31.700 -0.097 0.000 1.074 99 E N -0.562 119.598 120.200 -0.068 0.000 2.339 99 E HA -0.260 4.090 4.350 -0.000 0.000 0.201 99 E C 1.557 178.124 176.600 -0.055 0.000 1.015 99 E CA 0.991 57.362 56.400 -0.049 0.000 0.841 99 E CB 0.114 29.795 29.700 -0.032 0.000 0.754 99 E HN 0.391 nan 8.360 nan 0.000 0.508 100 E N 0.169 120.326 120.200 -0.073 0.000 2.021 100 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 100 E C 1.861 178.411 176.600 -0.083 0.000 0.980 100 E CA 1.012 57.371 56.400 -0.068 0.000 0.803 100 E CB -0.181 29.479 29.700 -0.067 0.000 0.766 100 E HN 0.268 nan 8.360 nan 0.000 0.449 101 A N 1.560 124.299 122.820 -0.135 0.000 2.178 101 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 101 A C 2.052 179.574 177.584 -0.103 0.000 1.157 101 A CA 0.910 52.850 52.037 -0.163 0.000 0.689 101 A CB -0.535 18.288 19.000 -0.296 0.000 0.787 101 A HN 0.327 nan 8.150 nan 0.000 0.465 102 I N -0.272 120.264 120.570 -0.058 0.000 2.286 102 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 102 I C 1.589 177.695 176.117 -0.018 0.000 1.104 102 I CA 1.024 62.349 61.300 0.042 0.000 1.397 102 I CB -1.323 36.698 38.000 0.035 0.000 1.072 102 I HN 0.352 nan 8.210 nan 0.000 0.417 103 R N 1.238 121.716 120.500 -0.036 0.000 2.541 103 R HA 0.356 4.696 4.340 -0.000 0.000 0.245 103 R C 1.309 177.588 176.300 -0.034 0.000 1.154 103 R CA 0.463 56.540 56.100 -0.039 0.000 1.179 103 R CB -0.054 30.229 30.300 -0.028 0.000 1.189 103 R HN 0.325 nan 8.270 nan 0.000 0.526 104 A N 0.639 123.439 122.820 -0.033 0.000 1.969 104 A HA 0.078 4.398 4.320 -0.000 0.000 0.205 104 A C 1.741 179.310 177.584 -0.026 0.000 1.364 104 A CA -0.053 51.966 52.037 -0.029 0.000 0.756 104 A CB -0.017 18.962 19.000 -0.035 0.000 0.988 104 A HN 0.146 nan 8.150 nan 0.000 0.490 105 L N 0.219 121.432 121.223 -0.017 0.000 1.971 105 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 105 L C 2.083 178.917 176.870 -0.059 0.000 1.072 105 L CA 1.631 56.450 54.840 -0.034 0.000 0.758 105 L CB -0.630 41.420 42.059 -0.016 0.000 0.889 105 L HN 0.351 nan 8.230 nan 0.000 0.433 106 L N -0.647 120.529 121.223 -0.078 0.000 2.675 106 L HA -0.084 4.256 4.340 -0.000 0.000 0.239 106 L C 1.245 178.075 176.870 -0.066 0.000 1.151 106 L CA 0.082 54.850 54.840 -0.118 0.000 0.905 106 L CB -0.335 41.606 42.059 -0.196 0.000 1.057 106 L HN 0.252 nan 8.230 nan 0.000 0.435 107 D N 0.266 120.642 120.400 -0.040 0.000 2.323 107 D HA -0.110 4.530 4.640 -0.000 0.000 0.209 107 D C 1.990 178.285 176.300 -0.008 0.000 0.973 107 D CA 0.689 54.676 54.000 -0.022 0.000 0.874 107 D CB 0.419 41.207 40.800 -0.019 0.000 0.930 107 D HN 0.357 nan 8.370 nan 0.000 0.521 108 K N -0.979 119.417 120.400 -0.006 0.000 2.323 108 K HA 0.102 4.422 4.320 -0.000 0.000 0.197 108 K C 1.446 178.056 176.600 0.017 0.000 1.043 108 K CA 0.342 56.633 56.287 0.006 0.000 0.997 108 K CB 0.224 32.728 32.500 0.007 0.000 0.807 108 K HN -0.091 nan 8.250 nan 0.000 0.497 109 V N 1.641 121.562 119.914 0.012 0.000 2.788 109 V HA 0.049 4.169 4.120 -0.000 0.000 0.251 109 V C 1.196 177.322 176.094 0.053 0.000 1.068 109 V CA 0.612 62.932 62.300 0.033 0.000 1.090 109 V CB -0.284 31.550 31.823 0.019 0.000 0.710 109 V HN 0.209 nan 8.190 nan 0.000 0.467 110 L N 1.345 122.589 121.223 0.035 0.000 2.456 110 L HA 0.306 4.645 4.340 -0.000 0.000 0.257 110 L C -1.977 174.920 176.870 0.047 0.000 1.162 110 L CA -1.605 53.268 54.840 0.055 0.000 0.808 110 L CB 0.414 42.496 42.059 0.039 0.000 1.136 110 L HN 0.079 nan 8.230 nan 0.000 0.466 111 P HA 0.172 nan 4.420 nan 0.000 0.282 111 P C -1.089 176.230 177.300 0.032 0.000 1.262 111 P CA -0.400 62.724 63.100 0.041 0.000 0.773 111 P CB 0.589 32.314 31.700 0.041 0.000 0.879 112 R N 1.685 122.203 120.500 0.029 0.000 2.623 112 R HA 0.007 4.347 4.340 -0.000 0.000 0.271 112 R C 1.730 178.046 176.300 0.026 0.000 1.043 112 R CA -0.082 56.032 56.100 0.024 0.000 1.083 112 R CB 0.130 30.444 30.300 0.023 0.000 0.974 112 R HN 0.538 nan 8.270 nan 0.000 0.436 113 E N 2.477 122.690 120.200 0.022 0.000 2.169 113 E HA -0.340 4.010 4.350 -0.000 0.000 0.202 113 E C 0.859 177.478 176.600 0.031 0.000 1.016 113 E CA 2.050 58.464 56.400 0.024 0.000 0.817 113 E CB 0.217 29.928 29.700 0.019 0.000 0.736 113 E HN 0.589 nan 8.360 nan 0.000 0.462 114 E N 0.301 120.522 120.200 0.036 0.000 2.033 114 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 114 E C 2.088 178.719 176.600 0.052 0.000 1.011 114 E CA 1.583 58.012 56.400 0.049 0.000 0.815 114 E CB -0.284 29.446 29.700 0.050 0.000 0.755 114 E HN 0.248 nan 8.360 nan 0.000 0.451 115 E N 1.357 121.585 120.200 0.045 0.000 2.160 115 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 115 E C 1.953 178.575 176.600 0.037 0.000 0.991 115 E CA 0.976 57.402 56.400 0.043 0.000 0.810 115 E CB -0.212 29.512 29.700 0.040 0.000 0.742 115 E HN 0.261 nan 8.360 nan 0.000 0.466 116 L N -0.019 121.224 121.223 0.033 0.000 2.109 116 L HA -0.075 4.264 4.340 -0.000 0.000 0.207 116 L C 2.433 179.318 176.870 0.025 0.000 1.086 116 L CA 1.310 56.166 54.840 0.027 0.000 0.760 116 L CB -0.173 41.901 42.059 0.024 0.000 0.910 116 L HN 0.076 nan 8.230 nan 0.000 0.437 117 K N -0.209 120.209 120.400 0.030 0.000 2.025 117 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 117 K C 2.225 178.843 176.600 0.031 0.000 1.049 117 K CA 1.300 57.605 56.287 0.030 0.000 0.933 117 K CB -0.339 32.185 32.500 0.039 0.000 0.714 117 K HN 0.265 nan 8.250 nan 0.000 0.438 118 A N 1.585 124.428 122.820 0.039 0.000 1.892 118 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 118 A C 2.109 179.709 177.584 0.026 0.000 1.188 118 A CA 1.611 53.670 52.037 0.037 0.000 0.631 118 A CB -0.513 18.515 19.000 0.047 0.000 0.822 118 A HN 0.223 nan 8.150 nan 0.000 0.447 119 Q N -0.615 119.198 119.800 0.023 0.000 2.077 119 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 119 Q C 2.166 178.170 176.000 0.006 0.000 0.989 119 Q CA 2.097 57.908 55.803 0.014 0.000 0.853 119 Q CB -0.647 28.099 28.738 0.014 0.000 0.907 119 Q HN 0.902 nan 8.270 nan 0.000 0.418 120 Q N -0.236 119.567 119.800 0.007 0.000 2.119 120 Q HA 0.022 4.362 4.340 -0.000 0.000 0.201 120 Q C 0.461 176.457 176.000 -0.007 0.000 0.972 120 Q CA 0.740 56.542 55.803 -0.001 0.000 0.847 120 Q CB 0.160 28.899 28.738 0.002 0.000 0.903 120 Q HN 0.296 nan 8.270 nan 0.000 0.433 127 E N -0.366 119.756 120.200 -0.129 0.000 2.437 127 E HA 0.537 4.886 4.350 -0.000 0.000 0.195 127 E C 0.427 176.931 176.600 -0.161 0.000 1.029 127 E CA 0.386 56.719 56.400 -0.111 0.000 0.948 127 E CB 0.658 30.309 29.700 -0.082 0.000 1.082 127 E HN 0.404 nan 8.360 nan 0.000 0.456 128 G N 1.896 110.522 108.800 -0.290 0.000 2.248 128 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 128 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 128 G C -0.300 174.314 174.900 -0.477 0.000 1.085 128 G CA -0.140 44.709 45.100 -0.418 0.000 0.845 128 G HN 0.229 nan 8.290 nan 0.000 0.494 129 N N 0.036 118.405 118.700 -0.552 0.000 2.990 129 N HA 0.435 5.175 4.740 -0.000 0.000 0.288 129 N C 1.158 176.478 175.510 -0.317 0.000 1.624 129 N CA -0.835 52.012 53.050 -0.339 0.000 0.961 129 N CB 0.114 38.494 38.487 -0.179 0.000 1.259 129 N HN 0.311 nan 8.380 nan 0.000 0.489 130 Y N 0.372 120.662 120.300 -0.017 0.000 2.314 130 Y HA 0.035 4.585 4.550 -0.000 0.000 0.293 130 Y C 1.967 177.855 175.900 -0.019 0.000 1.129 130 Y CA 0.536 58.623 58.100 -0.021 0.000 1.201 130 Y CB -0.234 38.211 38.460 -0.025 0.000 0.999 130 Y HN 0.316 nan 8.280 nan 0.000 0.541 131 I N 0.301 120.938 120.570 0.111 0.000 2.151 131 I HA -0.346 3.823 4.170 -0.000 0.000 0.243 131 I C 1.653 177.788 176.117 0.030 0.000 1.080 131 I CA 1.793 63.127 61.300 0.057 0.000 1.339 131 I CB -0.293 37.727 38.000 0.034 0.000 1.039 131 I HN 0.194 nan 8.210 nan 0.000 0.409 132 D N 0.525 120.928 120.400 0.005 0.000 2.249 132 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 132 D C 2.204 178.506 176.300 0.002 0.000 0.962 132 D CA 1.132 55.130 54.000 -0.004 0.000 0.860 132 D CB -0.085 40.701 40.800 -0.022 0.000 0.955 132 D HN 0.324 nan 8.370 nan 0.000 0.505 133 A N 0.937 123.762 122.820 0.007 0.000 1.902 133 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 133 A C 2.067 179.669 177.584 0.031 0.000 1.181 133 A CA 0.774 52.823 52.037 0.019 0.000 0.623 133 A CB -0.667 18.357 19.000 0.040 0.000 0.818 133 A HN 0.205 nan 8.150 nan 0.000 0.443 134 L N 0.644 121.890 121.223 0.039 0.000 1.976 134 L HA -0.146 4.194 4.340 -0.000 0.000 0.223 134 L C -0.680 176.205 176.870 0.025 0.000 1.081 134 L CA 2.977 57.835 54.840 0.029 0.000 0.784 134 L CB -1.441 40.635 42.059 0.028 0.000 0.896 134 L HN 0.197 nan 8.230 nan 0.000 0.438 135 P HA -0.140 nan 4.420 nan 0.000 0.218 135 P C 1.972 179.293 177.300 0.036 0.000 1.149 135 P CA 0.941 64.059 63.100 0.030 0.000 0.817 135 P CB -0.070 31.644 31.700 0.023 0.000 0.785 136 L N -0.990 120.252 121.223 0.031 0.000 2.017 136 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 136 L C 2.254 179.153 176.870 0.048 0.000 1.073 136 L CA 1.827 56.687 54.840 0.034 0.000 0.745 136 L CB -1.327 40.746 42.059 0.025 0.000 0.894 136 L HN -0.103 nan 8.230 nan 0.000 0.432 137 L N -1.247 120.002 121.223 0.043 0.000 2.044 137 L HA -0.208 4.131 4.340 -0.000 0.000 0.205 137 L C 2.534 179.456 176.870 0.087 0.000 1.075 137 L CA 1.130 56.000 54.840 0.049 0.000 0.747 137 L CB -0.575 41.489 42.059 0.008 0.000 0.903 137 L HN 0.197 nan 8.230 nan 0.000 0.435 138 K N -0.014 120.428 120.400 0.071 0.000 2.107 138 K HA -0.279 4.041 4.320 -0.000 0.000 0.211 138 K C 1.887 178.585 176.600 0.163 0.000 1.049 138 K CA 2.005 58.363 56.287 0.118 0.000 0.927 138 K CB -0.084 32.461 32.500 0.076 0.000 0.714 138 K HN 0.301 nan 8.250 nan 0.000 0.452 139 D N -0.765 119.703 120.400 0.113 0.000 2.085 139 D HA -0.074 4.565 4.640 -0.000 0.000 0.199 139 D C 1.758 178.124 176.300 0.110 0.000 0.981 139 D CA 1.284 55.340 54.000 0.094 0.000 0.834 139 D CB -0.005 40.832 40.800 0.062 0.000 0.992 139 D HN 0.261 nan 8.370 nan 0.000 0.457 140 A N 0.272 123.161 122.820 0.115 0.000 1.978 140 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 140 A C 2.046 179.741 177.584 0.186 0.000 1.170 140 A CA 1.256 53.365 52.037 0.121 0.000 0.636 140 A CB -1.120 17.943 19.000 0.105 0.000 0.810 140 A HN 0.454 nan 8.150 nan 0.000 0.448 141 W N 0.367 121.676 121.300 0.016 0.000 2.379 141 W HA -0.148 4.512 4.660 -0.000 0.000 0.307 141 W C 2.259 178.787 176.519 0.014 0.000 1.200 141 W CA 1.889 59.244 57.345 0.017 0.000 1.297 141 W CB -0.498 28.974 29.460 0.019 0.000 1.140 141 W HN 0.383 nan 8.180 nan 0.000 0.507 142 Q N 0.138 119.991 119.800 0.088 0.000 2.084 142 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 142 Q C 2.312 178.266 176.000 -0.077 0.000 0.978 142 Q CA 2.002 57.755 55.803 -0.083 0.000 0.844 142 Q CB -0.806 27.928 28.738 -0.007 0.000 0.898 142 Q HN 0.374 nan 8.270 nan 0.000 0.426 143 L N -0.088 121.131 121.223 -0.007 0.000 2.083 143 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 143 L C 2.076 178.932 176.870 -0.024 0.000 1.083 143 L CA 1.532 56.367 54.840 -0.008 0.000 0.752 143 L CB -0.422 41.649 42.059 0.020 0.000 0.899 143 L HN 0.271 nan 8.230 nan 0.000 0.433 144 S N -1.948 113.740 115.700 -0.021 0.000 2.603 144 S HA -0.032 4.438 4.470 -0.000 0.000 0.220 144 S C 1.134 175.679 174.600 -0.091 0.000 0.967 144 S CA 0.342 58.528 58.200 -0.023 0.000 0.920 144 S CB -0.017 63.209 63.200 0.044 0.000 0.773 144 S HN 0.395 nan 8.310 nan 0.000 0.529 145 S N 1.298 116.900 115.700 -0.162 0.000 3.812 145 S HA -0.240 4.230 4.470 -0.000 0.000 0.341 145 S C 0.172 174.556 174.600 -0.360 0.000 1.057 145 S CA 0.988 59.056 58.200 -0.220 0.000 1.015 145 S CB -2.524 60.600 63.200 -0.127 0.000 0.893 145 S HN 0.863 nan 8.310 nan 0.000 0.476 146 Q N -1.300 118.087 119.800 -0.690 0.000 2.463 146 Q HA -0.247 4.093 4.340 -0.000 0.000 0.299 146 Q C -0.189 175.663 176.000 -0.246 0.000 1.353 146 Q CA 0.912 55.986 55.803 -1.214 0.000 0.828 146 Q CB -1.748 26.219 28.738 -1.285 0.000 1.157 146 Q HN 0.889 nan 8.270 nan 0.000 0.436 147 N N -0.352 118.339 118.700 -0.014 0.000 2.497 147 N HA 0.124 4.864 4.740 -0.000 0.000 0.268 147 N C 0.749 176.451 175.510 0.321 0.000 1.171 147 N CA 0.929 54.066 53.050 0.145 0.000 0.948 147 N CB 1.043 39.594 38.487 0.107 0.000 1.069 147 N HN 0.138 nan 8.380 nan 0.000 0.460 148 S N 3.025 118.859 115.700 0.224 0.000 2.380 148 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 148 S C 1.224 175.923 174.600 0.166 0.000 1.050 148 S CA 2.018 60.339 58.200 0.200 0.000 1.100 148 S CB -0.418 62.852 63.200 0.117 0.000 0.984 148 S HN 0.781 nan 8.310 nan 0.000 0.434 149 E N 0.959 121.236 120.200 0.129 0.000 2.058 149 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 149 E C 1.983 178.639 176.600 0.094 0.000 0.997 149 E CA 1.324 57.782 56.400 0.096 0.000 0.801 149 E CB -0.367 29.381 29.700 0.079 0.000 0.746 149 E HN 0.556 nan 8.360 nan 0.000 0.450 150 I N 0.650 121.307 120.570 0.146 0.000 2.353 150 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 150 I C 2.466 178.591 176.117 0.013 0.000 1.119 150 I CA 1.034 62.415 61.300 0.135 0.000 1.417 150 I CB -0.678 37.467 38.000 0.242 0.000 1.078 150 I HN 0.185 nan 8.210 nan 0.000 0.421 151 G N 1.666 110.493 108.800 0.045 0.000 2.469 151 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 151 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 151 G C 1.714 176.476 174.900 -0.229 0.000 1.150 151 G CA 0.710 45.611 45.100 -0.333 0.000 0.763 151 G HN 0.287 nan 8.290 nan 0.000 0.561 152 L N -0.144 121.048 121.223 -0.052 0.000 2.079 152 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 152 L C 2.887 179.713 176.870 -0.073 0.000 1.081 152 L CA 0.574 55.391 54.840 -0.040 0.000 0.752 152 L CB -0.410 41.665 42.059 0.027 0.000 0.896 152 L HN 0.183 nan 8.230 nan 0.000 0.433 153 L N -0.958 120.230 121.223 -0.059 0.000 2.056 153 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 153 L C 2.535 179.353 176.870 -0.086 0.000 1.078 153 L CA 0.619 55.434 54.840 -0.043 0.000 0.749 153 L CB -0.477 41.576 42.059 -0.010 0.000 0.901 153 L HN 0.242 nan 8.230 nan 0.000 0.433 154 L N 0.396 121.515 121.223 -0.174 0.000 2.017 154 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 154 L C 2.600 179.338 176.870 -0.220 0.000 1.073 154 L CA 2.139 56.841 54.840 -0.231 0.000 0.745 154 L CB -0.878 40.909 42.059 -0.454 0.000 0.894 154 L HN 0.146 nan 8.230 nan 0.000 0.432 155 A N -0.977 121.695 122.820 -0.247 0.000 1.930 155 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 155 A C 2.298 179.784 177.584 -0.162 0.000 1.175 155 A CA 1.553 53.468 52.037 -0.204 0.000 0.627 155 A CB -0.692 18.188 19.000 -0.200 0.000 0.815 155 A HN 0.632 nan 8.150 nan 0.000 0.443 156 E N 0.094 120.214 120.200 -0.134 0.000 2.038 156 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 156 E C 2.187 178.687 176.600 -0.168 0.000 1.000 156 E CA 1.242 57.564 56.400 -0.130 0.000 0.803 156 E CB -0.316 29.347 29.700 -0.062 0.000 0.750 156 E HN 0.523 nan 8.360 nan 0.000 0.448 157 A N 0.864 123.635 122.820 -0.081 0.000 1.884 157 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 157 A C 2.093 179.608 177.584 -0.116 0.000 1.197 157 A CA 2.316 54.334 52.037 -0.032 0.000 0.637 157 A CB -0.831 18.183 19.000 0.024 0.000 0.827 157 A HN 0.434 nan 8.150 nan 0.000 0.450 158 Q N -1.172 118.558 119.800 -0.117 0.000 2.230 158 Q HA 0.080 4.420 4.340 -0.000 0.000 0.202 158 Q C 1.969 177.889 176.000 -0.133 0.000 0.963 158 Q CA 0.948 56.688 55.803 -0.106 0.000 0.866 158 Q CB -0.216 28.462 28.738 -0.100 0.000 0.931 158 Q HN 0.716 nan 8.270 nan 0.000 0.452 159 I N 0.702 121.169 120.570 -0.172 0.000 2.264 159 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 159 I C 2.093 178.082 176.117 -0.213 0.000 1.111 159 I CA 1.227 62.419 61.300 -0.180 0.000 1.382 159 I CB -0.040 37.842 38.000 -0.197 0.000 1.060 159 I HN 0.200 nan 8.210 nan 0.000 0.418 160 A N -0.653 121.971 122.820 -0.325 0.000 2.072 160 A HA 0.060 4.379 4.320 -0.000 0.000 0.216 160 A C 1.257 178.719 177.584 -0.204 0.000 1.156 160 A CA 0.681 52.467 52.037 -0.419 0.000 0.701 160 A CB -0.172 18.159 19.000 -1.115 0.000 0.816 160 A HN 0.303 nan 8.150 nan 0.000 0.458 161 L N 1.467 122.611 121.223 -0.133 0.000 2.978 161 L HA 0.153 4.493 4.340 -0.000 0.000 0.239 161 L C 0.437 177.277 176.870 -0.051 0.000 1.293 161 L CA -0.182 54.627 54.840 -0.052 0.000 1.085 161 L CB -1.253 40.797 42.059 -0.015 0.000 1.432 161 L HN 0.632 nan 8.230 nan 0.000 0.512 162 N N 0.500 119.159 118.700 -0.069 0.000 2.698 162 N HA -0.317 4.423 4.740 -0.000 0.000 0.258 162 N C 0.222 175.705 175.510 -0.045 0.000 0.978 162 N CA 0.599 53.615 53.050 -0.057 0.000 0.777 162 N CB -0.914 37.549 38.487 -0.040 0.000 0.907 162 N HN 0.501 nan 8.380 nan 0.000 0.543 163 R N 0.549 121.015 120.500 -0.056 0.000 3.135 163 R HA 0.139 4.479 4.340 -0.000 0.000 0.343 163 R C 1.586 177.853 176.300 -0.055 0.000 1.227 163 R CA 0.323 56.396 56.100 -0.045 0.000 1.227 163 R CB 0.412 30.688 30.300 -0.040 0.000 1.436 163 R HN 0.510 nan 8.270 nan 0.000 0.595 164 S N -0.152 115.515 115.700 -0.055 0.000 2.387 164 S HA -0.276 4.193 4.470 -0.000 0.000 0.230 164 S C 1.747 176.319 174.600 -0.047 0.000 1.035 164 S CA 1.538 59.703 58.200 -0.059 0.000 1.014 164 S CB 0.075 63.244 63.200 -0.052 0.000 0.836 164 S HN 0.506 nan 8.310 nan 0.000 0.466 165 E N 1.010 121.193 120.200 -0.029 0.000 2.106 165 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 165 E C 2.189 178.779 176.600 -0.017 0.000 0.984 165 E CA 1.241 57.632 56.400 -0.015 0.000 0.806 165 E CB -0.116 29.584 29.700 0.001 0.000 0.750 165 E HN 0.744 nan 8.360 nan 0.000 0.458 166 E N -0.393 119.792 120.200 -0.025 0.000 2.150 166 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 166 E C 1.910 178.469 176.600 -0.068 0.000 0.985 166 E CA 0.735 57.116 56.400 -0.032 0.000 0.814 166 E CB -0.019 29.662 29.700 -0.032 0.000 0.752 166 E HN 0.300 nan 8.360 nan 0.000 0.466 167 A N 1.172 123.941 122.820 -0.085 0.000 1.872 167 A HA -0.198 4.122 4.320 -0.000 0.000 0.214 167 A C 1.962 179.487 177.584 -0.098 0.000 1.187 167 A CA 1.234 53.200 52.037 -0.118 0.000 0.614 167 A CB -0.364 18.560 19.000 -0.127 0.000 0.826 167 A HN 0.141 nan 8.150 nan 0.000 0.442 168 E N -0.249 119.910 120.200 -0.067 0.000 2.070 168 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 168 E C 2.223 178.819 176.600 -0.006 0.000 1.004 168 E CA 1.236 57.611 56.400 -0.042 0.000 0.805 168 E CB -0.243 29.442 29.700 -0.025 0.000 0.744 168 E HN 0.593 nan 8.360 nan 0.000 0.451 169 A N 0.182 123.004 122.820 0.002 0.000 1.877 169 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 169 A C 2.421 180.046 177.584 0.068 0.000 1.186 169 A CA 1.521 53.584 52.037 0.043 0.000 0.620 169 A CB -0.698 18.331 19.000 0.048 0.000 0.822 169 A HN 0.190 nan 8.150 nan 0.000 0.443 170 V N 0.200 120.103 119.914 -0.017 0.000 2.343 170 V HA -0.258 3.861 4.120 -0.000 0.000 0.247 170 V C 2.500 178.595 176.094 0.002 0.000 1.051 170 V CA 1.942 64.170 62.300 -0.119 0.000 1.036 170 V CB -0.828 30.725 31.823 -0.449 0.000 0.654 170 V HN 0.561 nan 8.190 nan 0.000 0.451 171 L N -0.653 120.570 121.223 -0.000 0.000 2.275 171 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 171 L C 2.417 179.413 176.870 0.210 0.000 1.119 171 L CA 1.344 56.243 54.840 0.099 0.000 0.790 171 L CB -0.527 41.511 42.059 -0.035 0.000 0.919 171 L HN 0.281 nan 8.230 nan 0.000 0.443 172 K N -0.449 120.042 120.400 0.152 0.000 2.366 172 K HA -0.082 4.238 4.320 -0.000 0.000 0.198 172 K C 2.021 178.711 176.600 0.150 0.000 1.044 172 K CA 1.421 57.795 56.287 0.146 0.000 0.973 172 K CB 0.023 32.586 32.500 0.105 0.000 0.767 172 K HN 0.401 nan 8.250 nan 0.000 0.475 173 T N -0.939 113.734 114.554 0.197 0.000 3.085 173 T HA 0.070 4.420 4.350 -0.000 0.000 0.263 173 T C 0.811 175.612 174.700 0.169 0.000 1.127 173 T CA 0.001 62.221 62.100 0.200 0.000 1.103 173 T CB -0.060 69.009 68.868 0.335 0.000 0.921 173 T HN -0.130 nan 8.240 nan 0.000 0.510 174 I N 4.248 124.921 120.570 0.173 0.000 2.452 174 I HA 0.271 4.440 4.170 -0.000 0.000 0.287 174 I C -2.148 173.970 176.117 0.001 0.000 1.079 174 I CA -2.761 58.604 61.300 0.108 0.000 1.387 174 I CB 0.172 38.245 38.000 0.121 0.000 1.404 174 I HN 0.096 nan 8.210 nan 0.000 0.522 175 P HA -0.014 nan 4.420 nan 0.000 0.269 175 P C 0.919 178.163 177.300 -0.094 0.000 1.209 175 P CA -0.452 62.628 63.100 -0.033 0.000 0.776 175 P CB 1.129 32.819 31.700 -0.017 0.000 0.876 176 L N 3.655 124.828 121.223 -0.084 0.000 2.103 176 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 176 L C 2.263 179.059 176.870 -0.124 0.000 1.080 176 L CA 2.212 56.983 54.840 -0.115 0.000 0.764 176 L CB -1.372 40.647 42.059 -0.066 0.000 0.890 176 L HN 0.424 nan 8.230 nan 0.000 0.435 177 Q N -1.985 117.765 119.800 -0.082 0.000 2.297 177 Q HA -0.087 4.252 4.340 -0.000 0.000 0.204 177 Q C 0.869 176.823 176.000 -0.076 0.000 0.962 177 Q CA 1.373 57.137 55.803 -0.065 0.000 0.879 177 Q CB -0.330 28.385 28.738 -0.038 0.000 0.947 177 Q HN 0.438 nan 8.270 nan 0.000 0.462 178 D N 0.902 121.242 120.400 -0.101 0.000 2.325 178 D HA 0.001 4.641 4.640 -0.000 0.000 0.225 178 D C -0.147 176.034 176.300 -0.197 0.000 1.096 178 D CA 0.184 54.127 54.000 -0.094 0.000 0.844 178 D CB 0.214 40.988 40.800 -0.044 0.000 0.925 178 D HN 0.391 nan 8.370 nan 0.000 0.513 179 Q N 1.259 120.862 119.800 -0.328 0.000 3.247 179 Q HA 0.095 4.434 4.340 -0.000 0.000 0.326 179 Q C -0.189 175.698 176.000 -0.187 0.000 1.402 179 Q CA -0.066 55.360 55.803 -0.629 0.000 0.994 179 Q CB 0.563 28.770 28.738 -0.885 0.000 1.647 179 Q HN 0.136 nan 8.270 nan 0.000 0.523 180 D N -0.534 119.842 120.400 -0.040 0.000 2.511 180 D HA 0.107 4.747 4.640 -0.000 0.000 0.283 180 D C 1.284 177.647 176.300 0.105 0.000 1.198 180 D CA -0.351 53.668 54.000 0.031 0.000 1.097 180 D CB 0.512 41.324 40.800 0.019 0.000 1.160 180 D HN -0.009 nan 8.370 nan 0.000 0.589 181 T N 0.525 115.124 114.554 0.075 0.000 2.595 181 T HA -0.166 4.184 4.350 -0.000 0.000 0.264 181 T C 1.814 176.562 174.700 0.080 0.000 1.058 181 T CA 1.202 63.343 62.100 0.069 0.000 1.166 181 T CB -0.068 68.826 68.868 0.043 0.000 0.863 181 T HN 0.130 nan 8.240 nan 0.000 0.415 182 R N 0.192 120.737 120.500 0.076 0.000 2.112 182 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 182 R C 2.189 178.536 176.300 0.079 0.000 1.137 182 R CA 1.857 57.995 56.100 0.063 0.000 0.944 182 R CB -1.364 28.973 30.300 0.062 0.000 0.857 182 R HN 0.605 nan 8.270 nan 0.000 0.435 183 Y N 1.454 121.751 120.300 -0.005 0.000 2.165 183 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 183 Y C 2.257 178.152 175.900 -0.009 0.000 1.155 183 Y CA 2.216 60.312 58.100 -0.007 0.000 1.164 183 Y CB -0.260 38.201 38.460 0.002 0.000 0.978 183 Y HN 0.228 nan 8.280 nan 0.000 0.513 184 Q N -0.584 119.346 119.800 0.218 0.000 2.167 184 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 184 Q C 2.492 178.477 176.000 -0.025 0.000 0.970 184 Q CA 1.130 57.001 55.803 0.114 0.000 0.855 184 Q CB -0.444 28.382 28.738 0.147 0.000 0.911 184 Q HN 0.667 nan 8.270 nan 0.000 0.438 185 G N 0.760 109.546 108.800 -0.024 0.000 2.394 185 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 185 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 185 G C 1.391 176.234 174.900 -0.094 0.000 1.165 185 G CA 0.337 45.410 45.100 -0.045 0.000 0.784 185 G HN 0.156 nan 8.290 nan 0.000 0.535 186 L N 0.308 121.447 121.223 -0.141 0.000 2.046 186 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 186 L C 2.952 179.689 176.870 -0.222 0.000 1.077 186 L CA 0.466 55.195 54.840 -0.184 0.000 0.747 186 L CB -0.530 41.400 42.059 -0.215 0.000 0.896 186 L HN 0.072 nan 8.230 nan 0.000 0.432 187 V N 0.096 119.825 119.914 -0.308 0.000 2.427 187 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 187 V C 2.757 178.771 176.094 -0.134 0.000 1.051 187 V CA 1.705 63.852 62.300 -0.255 0.000 1.048 187 V CB -0.813 30.831 31.823 -0.299 0.000 0.666 187 V HN 0.473 nan 8.190 nan 0.000 0.456 188 A N -0.676 122.084 122.820 -0.100 0.000 1.933 188 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 188 A C 2.259 179.804 177.584 -0.065 0.000 1.175 188 A CA 2.104 54.104 52.037 -0.062 0.000 0.628 188 A CB -0.510 18.466 19.000 -0.041 0.000 0.814 188 A HN 0.615 nan 8.150 nan 0.000 0.444 189 Q N -0.457 119.294 119.800 -0.081 0.000 2.119 189 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 189 Q C 1.905 177.857 176.000 -0.079 0.000 0.972 189 Q CA 1.513 57.269 55.803 -0.078 0.000 0.847 189 Q CB -0.221 28.463 28.738 -0.089 0.000 0.903 189 Q HN 0.701 nan 8.270 nan 0.000 0.433 190 I N 1.397 121.912 120.570 -0.093 0.000 2.202 190 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 190 I C 2.483 178.563 176.117 -0.061 0.000 1.091 190 I CA 1.654 62.904 61.300 -0.083 0.000 1.368 190 I CB -0.422 37.519 38.000 -0.097 0.000 1.058 190 I HN 0.389 nan 8.210 nan 0.000 0.410 191 E N 1.162 121.329 120.200 -0.055 0.000 2.085 191 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 191 E C 2.225 178.805 176.600 -0.033 0.000 0.994 191 E CA 1.425 57.802 56.400 -0.038 0.000 0.801 191 E CB -0.548 29.133 29.700 -0.031 0.000 0.743 191 E HN 0.303 nan 8.360 nan 0.000 0.453 192 L N 0.517 121.718 121.223 -0.037 0.000 2.017 192 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 192 L C 2.494 179.343 176.870 -0.035 0.000 1.073 192 L CA 1.351 56.172 54.840 -0.033 0.000 0.745 192 L CB -0.625 41.413 42.059 -0.035 0.000 0.894 192 L HN 0.296 nan 8.230 nan 0.000 0.432 193 L N -0.615 120.582 121.223 -0.043 0.000 2.046 193 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 193 L C 2.398 179.247 176.870 -0.034 0.000 1.077 193 L CA 1.854 56.668 54.840 -0.043 0.000 0.747 193 L CB -0.628 41.398 42.059 -0.054 0.000 0.896 193 L HN 0.186 nan 8.230 nan 0.000 0.432 194 K N -0.955 119.426 120.400 -0.032 0.000 2.097 194 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 194 K C 2.116 178.705 176.600 -0.019 0.000 1.050 194 K CA 1.692 57.965 56.287 -0.023 0.000 0.938 194 K CB -0.210 32.278 32.500 -0.021 0.000 0.718 194 K HN 0.481 nan 8.250 nan 0.000 0.442 195 Q N 0.004 119.792 119.800 -0.019 0.000 2.167 195 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 195 Q C 2.106 178.097 176.000 -0.016 0.000 0.970 195 Q CA 1.307 57.101 55.803 -0.015 0.000 0.855 195 Q CB -0.074 28.655 28.738 -0.015 0.000 0.911 195 Q HN 0.350 nan 8.270 nan 0.000 0.438 196 A N 0.712 123.520 122.820 -0.020 0.000 1.968 196 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 196 A C 2.031 179.603 177.584 -0.020 0.000 1.169 196 A CA 1.291 53.316 52.037 -0.021 0.000 0.638 196 A CB -0.286 18.699 19.000 -0.025 0.000 0.812 196 A HN 0.334 nan 8.150 nan 0.000 0.446 197 A N -0.802 122.006 122.820 -0.020 0.000 2.307 197 A HA 0.237 4.556 4.320 -0.000 0.000 0.218 197 A C 0.563 178.140 177.584 -0.011 0.000 1.228 197 A CA 0.644 52.670 52.037 -0.017 0.000 0.857 197 A CB -0.238 18.751 19.000 -0.018 0.000 0.897 197 A HN 0.298 nan 8.150 nan 0.000 0.495 198 D N 0.568 120.961 120.400 -0.010 0.000 2.622 198 D HA 0.229 4.869 4.640 -0.000 0.000 0.262 198 D C -0.398 175.899 176.300 -0.006 0.000 1.189 198 D CA 0.098 54.094 54.000 -0.006 0.000 0.985 198 D CB -0.117 40.680 40.800 -0.005 0.000 0.994 198 D HN 0.014 nan 8.370 nan 0.000 0.513 199 T N 2.596 117.146 114.554 -0.006 0.000 2.897 199 T HA 0.170 4.520 4.350 -0.000 0.000 0.294 199 T C -1.451 173.247 174.700 -0.003 0.000 1.004 199 T CA -1.351 60.745 62.100 -0.006 0.000 1.106 199 T CB 1.651 70.514 68.868 -0.008 0.000 0.949 199 T HN 0.166 nan 8.240 nan 0.000 0.520 200 P HA -0.105 nan 4.420 nan 0.000 0.216 200 P C 1.246 178.546 177.300 -0.001 0.000 1.150 200 P CA 0.990 64.089 63.100 -0.002 0.000 0.843 200 P CB 0.257 31.955 31.700 -0.003 0.000 0.787 201 E N -0.808 119.391 120.200 -0.002 0.000 2.085 201 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 201 E C 1.953 178.554 176.600 0.003 0.000 0.994 201 E CA 1.101 57.501 56.400 -0.000 0.000 0.801 201 E CB -0.907 28.792 29.700 -0.001 0.000 0.743 201 E HN 0.270 nan 8.360 nan 0.000 0.453 202 I N 0.259 120.831 120.570 0.003 0.000 2.286 202 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 202 I C 2.275 178.397 176.117 0.007 0.000 1.104 202 I CA 0.956 62.260 61.300 0.006 0.000 1.397 202 I CB -0.179 37.825 38.000 0.006 0.000 1.072 202 I HN 0.099 nan 8.210 nan 0.000 0.417 203 Q N 0.225 120.028 119.800 0.005 0.000 2.096 203 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 203 Q C 2.328 178.332 176.000 0.006 0.000 0.982 203 Q CA 1.483 57.289 55.803 0.006 0.000 0.850 203 Q CB -0.043 28.697 28.738 0.003 0.000 0.901 203 Q HN 0.450 nan 8.270 nan 0.000 0.422 204 Q N 0.307 120.110 119.800 0.005 0.000 1.990 204 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 204 Q C 2.274 178.277 176.000 0.007 0.000 0.980 204 Q CA 1.218 57.024 55.803 0.005 0.000 0.832 204 Q CB -0.474 28.265 28.738 0.003 0.000 0.897 204 Q HN 0.409 nan 8.270 nan 0.000 0.427 205 L N 0.901 122.129 121.223 0.007 0.000 2.079 205 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 205 L C 2.634 179.512 176.870 0.014 0.000 1.081 205 L CA 1.249 56.095 54.840 0.009 0.000 0.752 205 L CB -0.398 41.666 42.059 0.009 0.000 0.896 205 L HN 0.323 nan 8.230 nan 0.000 0.433 206 Q N -0.739 119.069 119.800 0.015 0.000 2.061 206 Q HA -0.308 4.032 4.340 -0.000 0.000 0.204 206 Q C 2.252 178.262 176.000 0.018 0.000 0.984 206 Q CA 1.928 57.742 55.803 0.018 0.000 0.846 206 Q CB -0.141 28.607 28.738 0.017 0.000 0.902 206 Q HN 0.356 nan 8.270 nan 0.000 0.421 207 Q N 0.986 120.794 119.800 0.013 0.000 2.030 207 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 207 Q C 1.813 177.821 176.000 0.013 0.000 0.986 207 Q CA 1.899 57.710 55.803 0.012 0.000 0.843 207 Q CB -0.155 28.589 28.738 0.009 0.000 0.904 207 Q HN 0.370 nan 8.270 nan 0.000 0.420 208 Q N -1.070 118.737 119.800 0.011 0.000 2.248 208 Q HA -0.137 4.203 4.340 -0.000 0.000 0.208 208 Q C 1.871 177.880 176.000 0.015 0.000 0.984 208 Q CA 1.491 57.300 55.803 0.010 0.000 0.875 208 Q CB 0.021 28.763 28.738 0.007 0.000 0.910 208 Q HN 0.261 nan 8.270 nan 0.000 0.433 209 V N -0.116 119.811 119.914 0.021 0.000 2.992 209 V HA -0.021 4.099 4.120 -0.000 0.000 0.250 209 V C 2.059 178.174 176.094 0.035 0.000 1.090 209 V CA 1.110 63.430 62.300 0.033 0.000 1.101 209 V CB -0.244 31.605 31.823 0.043 0.000 0.743 209 V HN 0.318 nan 8.190 nan 0.000 0.468 210 A N 0.187 123.022 122.820 0.026 0.000 1.933 210 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 210 A C 1.922 179.517 177.584 0.019 0.000 1.175 210 A CA 2.140 54.190 52.037 0.022 0.000 0.628 210 A CB -0.468 18.543 19.000 0.018 0.000 0.814 210 A HN 0.510 nan 8.150 nan 0.000 0.444 211 D N -0.605 119.806 120.400 0.017 0.000 2.103 211 D HA -0.043 4.596 4.640 -0.000 0.000 0.199 211 D C 0.524 176.834 176.300 0.016 0.000 0.978 211 D CA 1.110 55.119 54.000 0.014 0.000 0.829 211 D CB -0.139 40.668 40.800 0.011 0.000 0.981 211 D HN 0.378 nan 8.370 nan 0.000 0.464 212 N N -0.375 118.338 118.700 0.020 0.000 2.841 212 N HA 0.201 4.941 4.740 -0.000 0.000 0.257 212 N C -2.443 173.091 175.510 0.040 0.000 1.396 212 N CA -1.674 51.390 53.050 0.023 0.000 0.823 212 N CB 1.460 39.957 38.487 0.016 0.000 1.162 212 N HN -0.212 nan 8.380 nan 0.000 0.503 213 P HA 0.070 nan 4.420 nan 0.000 0.242 213 P C 0.428 177.791 177.300 0.105 0.000 1.197 213 P CA 0.824 63.964 63.100 0.066 0.000 0.765 213 P CB 0.397 32.118 31.700 0.035 0.000 0.936 214 Q N -1.526 118.330 119.800 0.094 0.000 2.281 214 Q HA 0.048 4.388 4.340 -0.000 0.000 0.215 214 Q C 0.225 176.296 176.000 0.118 0.000 0.867 214 Q CA -0.094 55.779 55.803 0.118 0.000 0.940 214 Q CB 0.387 29.157 28.738 0.053 0.000 1.111 214 Q HN 0.177 nan 8.270 nan 0.000 0.513 215 D N 0.183 120.625 120.400 0.070 0.000 2.336 215 D HA 0.160 4.800 4.640 -0.000 0.000 0.249 215 D C 0.309 176.544 176.300 -0.108 0.000 1.213 215 D CA 0.001 53.999 54.000 -0.004 0.000 0.870 215 D CB 1.488 42.283 40.800 -0.009 0.000 1.076 215 D HN 0.165 nan 8.370 nan 0.000 0.483 216 A N 3.753 126.441 122.820 -0.220 0.000 2.021 216 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 216 A C 1.980 179.377 177.584 -0.312 0.000 1.163 216 A CA 1.103 52.816 52.037 -0.540 0.000 0.676 216 A CB -0.069 18.698 19.000 -0.387 0.000 0.818 216 A HN 0.603 nan 8.150 nan 0.000 0.453 217 A N -0.172 122.551 122.820 -0.162 0.000 1.968 217 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 217 A C 2.079 179.613 177.584 -0.083 0.000 1.169 217 A CA 1.190 53.166 52.037 -0.101 0.000 0.638 217 A CB -0.431 18.532 19.000 -0.062 0.000 0.812 217 A HN 0.449 nan 8.150 nan 0.000 0.446 218 L N -1.019 120.156 121.223 -0.080 0.000 2.072 218 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 218 L C 3.065 179.908 176.870 -0.044 0.000 1.079 218 L CA 0.938 55.751 54.840 -0.045 0.000 0.752 218 L CB -0.483 41.562 42.059 -0.023 0.000 0.906 218 L HN 0.421 nan 8.230 nan 0.000 0.436 219 A N -0.471 122.298 122.820 -0.084 0.000 1.972 219 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 219 A C 2.305 179.864 177.584 -0.042 0.000 1.169 219 A CA 2.179 54.189 52.037 -0.046 0.000 0.635 219 A CB -0.762 18.200 19.000 -0.064 0.000 0.810 219 A HN 0.380 nan 8.150 nan 0.000 0.446 220 T N -0.286 114.217 114.554 -0.085 0.000 2.857 220 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 220 T C 2.052 176.745 174.700 -0.013 0.000 1.048 220 T CA 1.418 63.492 62.100 -0.042 0.000 1.139 220 T CB -0.164 68.670 68.868 -0.057 0.000 0.874 220 T HN 0.403 nan 8.240 nan 0.000 0.455 221 Q N 0.660 120.450 119.800 -0.017 0.000 2.123 221 Q HA 0.093 4.433 4.340 -0.000 0.000 0.199 221 Q C 2.377 178.382 176.000 0.009 0.000 0.966 221 Q CA 0.761 56.563 55.803 -0.002 0.000 0.845 221 Q CB -0.810 27.924 28.738 -0.006 0.000 0.907 221 Q HN 0.410 nan 8.270 nan 0.000 0.439 222 L N 0.677 121.905 121.223 0.009 0.000 2.046 222 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 222 L C 2.036 178.923 176.870 0.029 0.000 1.077 222 L CA 2.111 56.963 54.840 0.019 0.000 0.747 222 L CB -0.837 41.236 42.059 0.024 0.000 0.896 222 L HN 0.112 nan 8.230 nan 0.000 0.432 223 A N -0.618 122.220 122.820 0.031 0.000 1.933 223 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 223 A C 2.247 179.861 177.584 0.050 0.000 1.175 223 A CA 1.880 53.939 52.037 0.037 0.000 0.628 223 A CB -0.982 18.039 19.000 0.035 0.000 0.814 223 A HN 0.483 nan 8.150 nan 0.000 0.444 224 L N -0.555 120.697 121.223 0.048 0.000 2.046 224 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 224 L C 2.447 179.363 176.870 0.077 0.000 1.077 224 L CA 1.976 56.862 54.840 0.076 0.000 0.747 224 L CB -0.490 41.600 42.059 0.050 0.000 0.896 224 L HN 0.352 nan 8.230 nan 0.000 0.432 225 Q N -0.709 119.117 119.800 0.043 0.000 2.167 225 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 225 Q C 2.347 178.363 176.000 0.026 0.000 0.970 225 Q CA 1.431 57.249 55.803 0.025 0.000 0.855 225 Q CB -0.338 28.409 28.738 0.014 0.000 0.911 225 Q HN 0.520 nan 8.270 nan 0.000 0.438 226 L N -0.197 121.051 121.223 0.042 0.000 1.994 226 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 226 L C 2.518 179.428 176.870 0.067 0.000 1.071 226 L CA 1.417 56.283 54.840 0.043 0.000 0.745 226 L CB -0.633 41.452 42.059 0.043 0.000 0.892 226 L HN 0.250 nan 8.230 nan 0.000 0.431 227 H N 0.173 119.229 119.070 -0.024 0.000 2.426 227 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 227 H C 2.238 177.551 175.328 -0.025 0.000 1.107 227 H CA 1.565 57.594 56.048 -0.032 0.000 1.298 227 H CB 0.059 29.799 29.762 -0.037 0.000 1.377 227 H HN 0.260 nan 8.280 nan 0.000 0.519 228 Q N -0.090 119.648 119.800 -0.103 0.000 2.170 228 Q HA -0.057 4.283 4.340 -0.000 0.000 0.203 228 Q C 1.912 177.831 176.000 -0.134 0.000 0.976 228 Q CA 1.567 57.271 55.803 -0.166 0.000 0.858 228 Q CB -0.240 28.452 28.738 -0.076 0.000 0.907 228 Q HN 0.619 nan 8.270 nan 0.000 0.433 229 V N -4.224 115.644 119.914 -0.077 0.000 3.121 229 V HA 0.582 4.702 4.120 -0.000 0.000 0.344 229 V C 0.884 176.951 176.094 -0.045 0.000 1.390 229 V CA 0.296 62.562 62.300 -0.056 0.000 1.177 229 V CB -0.016 31.787 31.823 -0.033 0.000 1.163 229 V HN 0.287 nan 8.190 nan 0.000 0.484 230 G N 1.657 110.426 108.800 -0.052 0.000 2.176 230 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 230 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 230 G C 0.351 175.259 174.900 0.014 0.000 1.024 230 G CA 0.460 45.551 45.100 -0.016 0.000 0.755 230 G HN 0.633 nan 8.290 nan 0.000 0.507 231 R N 0.347 120.861 120.500 0.023 0.000 3.956 231 R HA 0.241 4.581 4.340 -0.000 0.000 0.237 231 R C 1.203 177.523 176.300 0.034 0.000 1.552 231 R CA -0.460 55.654 56.100 0.023 0.000 1.529 231 R CB -0.067 30.243 30.300 0.017 0.000 1.376 231 R HN 0.227 nan 8.270 nan 0.000 0.733 232 N N 0.920 119.641 118.700 0.035 0.000 2.300 232 N HA -0.146 4.594 4.740 -0.000 0.000 0.179 232 N C 1.374 176.862 175.510 -0.036 0.000 1.016 232 N CA 0.924 53.983 53.050 0.016 0.000 0.876 232 N CB 0.348 38.853 38.487 0.032 0.000 0.979 232 N HN 0.501 nan 8.380 nan 0.000 0.432 233 E N 1.335 121.535 120.200 0.001 0.000 2.047 233 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 233 E C 1.362 177.977 176.600 0.024 0.000 0.987 233 E CA 1.033 57.450 56.400 0.028 0.000 0.799 233 E CB 0.169 29.904 29.700 0.057 0.000 0.752 233 E HN 0.346 nan 8.360 nan 0.000 0.449 234 E N 0.125 120.342 120.200 0.028 0.000 2.110 234 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 234 E C 1.965 178.578 176.600 0.022 0.000 0.988 234 E CA 0.988 57.409 56.400 0.035 0.000 0.804 234 E CB -0.133 29.587 29.700 0.034 0.000 0.745 234 E HN 0.322 nan 8.360 nan 0.000 0.458 235 A N 1.005 123.824 122.820 -0.002 0.000 1.877 235 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 235 A C 2.188 179.747 177.584 -0.041 0.000 1.186 235 A CA 1.117 53.148 52.037 -0.009 0.000 0.620 235 A CB -0.621 18.368 19.000 -0.018 0.000 0.822 235 A HN 0.134 nan 8.150 nan 0.000 0.443 236 L N -1.045 120.079 121.223 -0.164 0.000 2.056 236 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 236 L C 2.688 179.450 176.870 -0.180 0.000 1.078 236 L CA 1.519 56.158 54.840 -0.334 0.000 0.749 236 L CB -0.425 41.115 42.059 -0.864 0.000 0.901 236 L HN 0.381 nan 8.230 nan 0.000 0.433 237 E N 0.623 120.783 120.200 -0.067 0.000 2.051 237 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 237 E C 1.994 178.708 176.600 0.189 0.000 0.991 237 E CA 1.296 57.799 56.400 0.172 0.000 0.799 237 E CB -0.373 29.445 29.700 0.197 0.000 0.748 237 E HN 0.201 nan 8.360 nan 0.000 0.449 238 L N 0.255 121.558 121.223 0.133 0.000 1.990 238 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 238 L C 2.295 179.299 176.870 0.222 0.000 1.072 238 L CA 1.769 56.701 54.840 0.153 0.000 0.755 238 L CB -0.784 41.351 42.059 0.126 0.000 0.889 238 L HN 0.263 nan 8.230 nan 0.000 0.432 239 L N -1.925 119.426 121.223 0.213 0.000 2.042 239 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 239 L C 2.461 179.446 176.870 0.191 0.000 1.076 239 L CA 1.677 56.657 54.840 0.234 0.000 0.749 239 L CB -0.627 41.621 42.059 0.315 0.000 0.893 239 L HN 0.264 nan 8.230 nan 0.000 0.432 240 F N 0.547 120.529 119.950 0.053 0.000 2.186 240 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 240 F C 2.859 178.646 175.800 -0.022 0.000 1.090 240 F CA 1.402 59.367 58.000 -0.058 0.000 1.307 240 F CB -0.010 39.069 39.000 0.132 0.000 1.019 240 F HN 0.153 nan 8.300 nan 0.000 0.489 241 S N -1.336 114.398 115.700 0.058 0.000 2.419 241 S HA -0.258 4.211 4.470 -0.000 0.000 0.233 241 S C 1.608 176.065 174.600 -0.239 0.000 1.016 241 S CA 1.588 59.724 58.200 -0.107 0.000 0.974 241 S CB -0.999 62.152 63.200 -0.082 0.000 0.786 241 S HN 0.566 nan 8.310 nan 0.000 0.492 242 H N 1.056 120.066 119.070 -0.100 0.000 2.428 242 H HA 0.270 4.826 4.556 -0.000 0.000 0.296 242 H C 1.944 177.159 175.328 -0.189 0.000 1.062 242 H CA 1.499 57.478 56.048 -0.115 0.000 1.350 242 H CB -0.164 29.558 29.762 -0.067 0.000 1.403 242 H HN 0.284 nan 8.280 nan 0.000 0.533 243 L N -0.110 121.001 121.223 -0.186 0.000 2.109 243 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 243 L C 2.380 179.018 176.870 -0.386 0.000 1.086 243 L CA 0.883 55.535 54.840 -0.313 0.000 0.760 243 L CB -0.229 41.550 42.059 -0.465 0.000 0.910 243 L HN 0.209 nan 8.230 nan 0.000 0.437 244 R N 0.344 120.541 120.500 -0.505 0.000 2.127 244 R HA -0.192 4.147 4.340 -0.000 0.000 0.238 244 R C 2.175 178.338 176.300 -0.228 0.000 1.134 244 R CA 1.479 57.339 56.100 -0.400 0.000 0.975 244 R CB -0.104 29.977 30.300 -0.365 0.000 0.865 244 R HN 0.384 nan 8.270 nan 0.000 0.447 245 K N -0.911 119.378 120.400 -0.185 0.000 2.128 245 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 245 K C 0.110 176.654 176.600 -0.093 0.000 1.050 245 K CA 0.687 56.904 56.287 -0.118 0.000 0.966 245 K CB 0.323 32.765 32.500 -0.096 0.000 0.759 245 K HN -0.057 nan 8.250 nan 0.000 0.454 246 D N -0.436 119.908 120.400 -0.092 0.000 2.613 246 D HA 0.124 4.764 4.640 -0.000 0.000 0.230 246 D C 0.403 176.644 176.300 -0.098 0.000 1.365 246 D CA -0.265 53.688 54.000 -0.079 0.000 0.976 246 D CB 0.974 41.749 40.800 -0.041 0.000 1.415 246 D HN -0.120 nan 8.370 nan 0.000 0.589 247 L N 1.977 123.129 121.223 -0.119 0.000 2.187 247 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 247 L C 2.048 178.863 176.870 -0.093 0.000 1.100 247 L CA 1.739 56.501 54.840 -0.130 0.000 0.765 247 L CB -0.431 41.544 42.059 -0.140 0.000 0.904 247 L HN 0.549 nan 8.230 nan 0.000 0.437 248 T N -2.805 111.706 114.554 -0.072 0.000 3.188 248 T HA 0.382 4.732 4.350 -0.000 0.000 0.250 248 T C 0.849 175.521 174.700 -0.046 0.000 1.077 248 T CA 0.045 62.113 62.100 -0.053 0.000 0.967 248 T CB -0.186 68.655 68.868 -0.045 0.000 1.006 248 T HN 0.202 nan 8.240 nan 0.000 0.552 249 A N 0.987 123.776 122.820 -0.051 0.000 2.616 249 A HA 0.417 4.737 4.320 -0.000 0.000 0.234 249 A C 1.534 179.083 177.584 -0.058 0.000 1.024 249 A CA 0.398 52.405 52.037 -0.050 0.000 0.758 249 A CB -1.328 17.645 19.000 -0.047 0.000 0.939 249 A HN 1.986 nan 8.150 nan 0.000 0.510 250 A N 2.382 125.164 122.820 -0.063 0.000 2.822 250 A HA -0.130 4.190 4.320 -0.000 0.000 0.287 250 A C 0.551 178.112 177.584 -0.039 0.000 1.479 250 A CA 1.476 53.476 52.037 -0.061 0.000 0.779 250 A CB -2.431 16.521 19.000 -0.079 0.000 1.022 250 A HN 1.946 nan 8.150 nan 0.000 0.532 251 E N -3.324 116.856 120.200 -0.034 0.000 2.320 251 E HA -0.146 4.203 4.350 -0.000 0.000 0.234 251 E C 1.337 177.924 176.600 -0.021 0.000 1.183 251 E CA 1.320 57.706 56.400 -0.025 0.000 0.713 251 E CB -1.955 27.733 29.700 -0.020 0.000 1.226 251 E HN 2.508 nan 8.360 nan 0.000 0.382 252 G N -0.441 108.344 108.800 -0.024 0.000 2.179 252 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 252 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 252 G C 0.864 175.760 174.900 -0.008 0.000 0.977 252 G CA 0.541 45.630 45.100 -0.018 0.000 0.641 252 G HN 0.289 nan 8.290 nan 0.000 0.533 253 Q N 0.151 119.944 119.800 -0.011 0.000 2.172 253 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 253 Q C 2.644 178.647 176.000 0.006 0.000 0.964 253 Q CA 1.786 57.587 55.803 -0.003 0.000 0.855 253 Q CB -0.616 28.116 28.738 -0.011 0.000 0.918 253 Q HN 0.617 nan 8.270 nan 0.000 0.444 254 T N 0.917 115.465 114.554 -0.011 0.000 2.684 254 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 254 T C 1.891 176.623 174.700 0.054 0.000 1.036 254 T CA 1.579 63.681 62.100 0.003 0.000 1.148 254 T CB -0.100 68.746 68.868 -0.037 0.000 0.863 254 T HN 0.254 nan 8.240 nan 0.000 0.436 255 R N 0.817 121.333 120.500 0.026 0.000 2.115 255 R HA 0.031 4.371 4.340 -0.000 0.000 0.226 255 R C 2.347 178.721 176.300 0.124 0.000 1.100 255 R CA 0.978 57.109 56.100 0.053 0.000 0.980 255 R CB 0.057 30.353 30.300 -0.006 0.000 0.875 255 R HN 0.317 nan 8.270 nan 0.000 0.445 256 K N -0.802 119.644 120.400 0.076 0.000 2.057 256 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 256 K C 1.934 178.576 176.600 0.071 0.000 1.050 256 K CA 1.802 58.131 56.287 0.069 0.000 0.935 256 K CB -0.100 32.423 32.500 0.039 0.000 0.715 256 K HN 0.149 nan 8.250 nan 0.000 0.439 257 T N 1.402 115.995 114.554 0.065 0.000 2.788 257 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 257 T C 1.488 176.207 174.700 0.031 0.000 1.044 257 T CA 1.052 63.173 62.100 0.034 0.000 1.139 257 T CB -0.314 68.571 68.868 0.029 0.000 0.867 257 T HN 0.188 nan 8.240 nan 0.000 0.454 258 F N 1.797 121.722 119.950 -0.043 0.000 2.102 258 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 258 F C 2.571 178.343 175.800 -0.046 0.000 1.105 258 F CA 1.427 59.398 58.000 -0.048 0.000 1.239 258 F CB -0.258 38.750 39.000 0.014 0.000 0.991 258 F HN 0.087 nan 8.300 nan 0.000 0.474 259 Q N -0.052 119.859 119.800 0.184 0.000 2.119 259 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 259 Q C 2.102 178.085 176.000 -0.029 0.000 0.972 259 Q CA 1.706 57.565 55.803 0.093 0.000 0.847 259 Q CB -0.255 28.584 28.738 0.167 0.000 0.903 259 Q HN 0.564 nan 8.270 nan 0.000 0.433 260 E N 0.683 120.864 120.200 -0.032 0.000 2.070 260 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 260 E C 1.922 178.423 176.600 -0.165 0.000 1.004 260 E CA 1.220 57.581 56.400 -0.065 0.000 0.805 260 E CB -0.149 29.528 29.700 -0.038 0.000 0.744 260 E HN 0.348 nan 8.360 nan 0.000 0.451 261 I N 0.809 121.195 120.570 -0.307 0.000 2.226 261 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 261 I C 2.285 178.204 176.117 -0.330 0.000 1.100 261 I CA 0.907 61.906 61.300 -0.501 0.000 1.374 261 I CB -0.246 37.366 38.000 -0.647 0.000 1.057 261 I HN 0.119 nan 8.210 nan 0.000 0.413 262 L N 0.619 121.648 121.223 -0.323 0.000 2.013 262 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 262 L C 2.841 179.652 176.870 -0.098 0.000 1.073 262 L CA 1.608 56.323 54.840 -0.209 0.000 0.753 262 L CB -0.855 41.093 42.059 -0.185 0.000 0.890 262 L HN 0.265 nan 8.230 nan 0.000 0.432 263 A N -0.231 122.547 122.820 -0.070 0.000 1.969 263 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 263 A C 2.486 180.062 177.584 -0.014 0.000 1.169 263 A CA 1.608 53.630 52.037 -0.026 0.000 0.635 263 A CB -0.603 18.392 19.000 -0.008 0.000 0.810 263 A HN 0.414 nan 8.150 nan 0.000 0.445 264 A N -0.558 122.252 122.820 -0.017 0.000 2.014 264 A HA 0.146 4.466 4.320 -0.000 0.000 0.218 264 A C 1.895 179.502 177.584 0.039 0.000 1.163 264 A CA 0.968 53.028 52.037 0.038 0.000 0.652 264 A CB -0.420 18.660 19.000 0.132 0.000 0.808 264 A HN 0.439 nan 8.150 nan 0.000 0.449 265 L N -0.436 120.790 121.223 0.005 0.000 2.610 265 L HA 0.154 4.493 4.340 -0.000 0.000 0.232 265 L C 1.325 178.196 176.870 0.001 0.000 1.149 265 L CA 0.254 55.097 54.840 0.005 0.000 0.872 265 L CB -1.109 40.935 42.059 -0.024 0.000 0.992 265 L HN 0.605 nan 8.230 nan 0.000 0.447 266 G N -0.103 108.696 108.800 -0.001 0.000 2.901 266 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.654 266 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.654 266 G C 0.642 175.541 174.900 -0.001 0.000 1.550 266 G CA -0.067 45.033 45.100 0.001 0.000 0.978 266 G HN 0.212 nan 8.290 nan 0.000 0.566 267 T N 0.198 114.752 114.554 0.001 0.000 2.821 267 T HA 0.061 4.410 4.350 -0.000 0.000 0.267 267 T C 2.524 177.224 174.700 -0.000 0.000 1.046 267 T CA 2.076 64.176 62.100 0.001 0.000 1.139 267 T CB -0.276 68.592 68.868 0.001 0.000 0.871 267 T HN 1.657 nan 8.240 nan 0.000 0.454 268 G N 1.121 109.922 108.800 0.001 0.000 2.776 268 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.209 268 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.209 268 G C 0.238 175.139 174.900 0.002 0.000 1.145 268 G CA -0.164 44.937 45.100 0.001 0.000 0.791 268 G HN 0.431 nan 8.290 nan 0.000 0.530 269 D N 0.170 120.572 120.400 0.002 0.000 2.225 269 D HA 0.444 5.084 4.640 -0.000 0.000 0.248 269 D C 1.245 177.547 176.300 0.004 0.000 1.096 269 D CA -0.096 53.906 54.000 0.003 0.000 0.863 269 D CB 1.866 42.667 40.800 0.003 0.000 1.156 269 D HN -0.007 nan 8.370 nan 0.000 0.450 270 A N 4.035 126.859 122.820 0.006 0.000 2.016 270 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 270 A C 1.844 179.433 177.584 0.009 0.000 1.162 270 A CA 0.412 52.451 52.037 0.004 0.000 0.662 270 A CB -0.199 18.803 19.000 0.003 0.000 0.812 270 A HN 0.576 nan 8.150 nan 0.000 0.450 271 L N -0.086 121.149 121.223 0.021 0.000 2.027 271 L HA 0.037 4.377 4.340 -0.000 0.000 0.206 271 L C 2.562 179.479 176.870 0.078 0.000 1.074 271 L CA 2.205 57.077 54.840 0.052 0.000 0.745 271 L CB -0.871 41.220 42.059 0.054 0.000 0.898 271 L HN 0.290 nan 8.230 nan 0.000 0.433 272 A N -1.507 121.330 122.820 0.029 0.000 1.972 272 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 272 A C 2.525 180.125 177.584 0.027 0.000 1.169 272 A CA 1.870 53.910 52.037 0.005 0.000 0.635 272 A CB -1.055 17.927 19.000 -0.030 0.000 0.810 272 A HN 0.560 nan 8.150 nan 0.000 0.446 273 S N -0.583 115.127 115.700 0.016 0.000 2.368 273 S HA -0.175 4.294 4.470 -0.000 0.000 0.224 273 S C 2.149 176.746 174.600 -0.006 0.000 1.029 273 S CA 1.714 59.919 58.200 0.007 0.000 0.988 273 S CB -0.326 62.872 63.200 -0.003 0.000 0.838 273 S HN 0.593 nan 8.310 nan 0.000 0.462 274 K N -0.768 119.611 120.400 -0.035 0.000 2.032 274 K HA -0.160 4.159 4.320 -0.000 0.000 0.209 274 K C 1.856 178.341 176.600 -0.192 0.000 1.048 274 K CA 1.814 58.023 56.287 -0.129 0.000 0.927 274 K CB -0.384 32.002 32.500 -0.190 0.000 0.712 274 K HN 0.484 nan 8.250 nan 0.000 0.441 275 Y N 0.735 120.994 120.300 -0.068 0.000 2.314 275 Y HA -0.024 4.525 4.550 -0.000 0.000 0.293 275 Y C 2.514 178.452 175.900 0.064 0.000 1.129 275 Y CA 1.045 59.110 58.100 -0.060 0.000 1.201 275 Y CB -0.094 38.313 38.460 -0.089 0.000 0.999 275 Y HN 0.065 nan 8.280 nan 0.000 0.541 276 R N 0.003 120.618 120.500 0.192 0.000 2.119 276 R HA -0.233 4.107 4.340 -0.000 0.000 0.246 276 R C 2.235 178.651 176.300 0.194 0.000 1.146 276 R CA 1.990 58.206 56.100 0.193 0.000 0.962 276 R CB -0.142 30.221 30.300 0.106 0.000 0.863 276 R HN 0.334 nan 8.270 nan 0.000 0.442 277 R N -0.353 120.211 120.500 0.106 0.000 2.090 277 R HA -0.081 4.259 4.340 -0.000 0.000 0.228 277 R C 2.379 178.758 176.300 0.132 0.000 1.110 277 R CA 1.114 57.276 56.100 0.104 0.000 0.973 277 R CB -0.153 30.164 30.300 0.028 0.000 0.869 277 R HN 0.328 nan 8.270 nan 0.000 0.440 278 Q N 0.512 120.333 119.800 0.035 0.000 2.084 278 Q HA -0.163 4.176 4.340 -0.000 0.000 0.202 278 Q C 2.136 178.267 176.000 0.220 0.000 0.978 278 Q CA 1.216 57.035 55.803 0.025 0.000 0.844 278 Q CB -0.056 28.484 28.738 -0.331 0.000 0.898 278 Q HN 0.185 nan 8.270 nan 0.000 0.426 279 L N -0.546 120.833 121.223 0.260 0.000 2.056 279 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 279 L C 2.113 179.135 176.870 0.253 0.000 1.078 279 L CA 1.613 56.657 54.840 0.340 0.000 0.749 279 L CB -0.540 41.752 42.059 0.389 0.000 0.901 279 L HN 0.192 nan 8.230 nan 0.000 0.433 280 Y N 0.223 120.645 120.300 0.203 0.000 2.128 280 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 280 Y C 2.411 178.443 175.900 0.221 0.000 1.154 280 Y CA 2.006 60.252 58.100 0.244 0.000 1.149 280 Y CB -0.486 38.096 38.460 0.205 0.000 0.976 280 Y HN 0.281 nan 8.280 nan 0.000 0.505 281 A N -0.477 122.502 122.820 0.265 0.000 1.969 281 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 281 A C 2.141 179.758 177.584 0.054 0.000 1.169 281 A CA 1.593 53.728 52.037 0.165 0.000 0.635 281 A CB -1.080 18.023 19.000 0.172 0.000 0.810 281 A HN 0.535 nan 8.150 nan 0.000 0.445 282 L N -0.432 120.829 121.223 0.063 0.000 2.056 282 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 282 L C 2.220 178.986 176.870 -0.174 0.000 1.078 282 L CA 1.575 56.398 54.840 -0.029 0.000 0.749 282 L CB -0.271 41.788 42.059 0.001 0.000 0.901 282 L HN 0.398 nan 8.230 nan 0.000 0.433 283 L N -2.399 118.641 121.223 -0.306 0.000 2.179 283 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 283 L C 0.226 176.606 176.870 -0.816 0.000 1.096 283 L CA 0.299 54.759 54.840 -0.633 0.000 0.779 283 L CB -0.225 41.270 42.059 -0.940 0.000 0.922 283 L HN 0.154 nan 8.230 nan 0.000 0.443 284 Y N 0.000 120.134 120.300 -0.276 0.000 2.660 284 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 284 Y CA 0.000 57.947 58.100 -0.254 0.000 1.940 284 Y CB 0.000 38.187 38.460 -0.455 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758