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 3ii9_1_D DATA FIRST_RESID 3 DATA SEQUENCE AATFHWDDPL LLDQQLADDE RMVRDAAHAY AQGKLAPRVT EAFRHETTDA DATA SEQUENCE AIFREMGEIG LLGPTIPEQY GGPGLDYVSY GLIAREVERV DSGYRSMMSV DATA SEQUENCE QSSLVMVPIF EFGSDAQKEK YLPKLATGEW IGCFGLTEPN XXXXPGSMVT DATA SEQUENCE RARKVPGGYS LSGSKMWITN SPIADVFVVW AKLDEDGRDE IRGFILEKGC DATA SEQUENCE KGLSAPAIHG KVGLRASITG EIVLDEAFVP EENILPHVKG LRGPFTCLNS DATA SEQUENCE ARYGIAWGAL GAAESCWHIA RQYVLDRKQF GRPLAANQLI QKKLADMQTE DATA SEQUENCE ITLGLQGVLR LGRMKDEGTA AVEITSIMKR NSCGKALDIA RLARDMLGGN DATA SEQUENCE GXXXEFGVAR HLVNLEVVNT YEGTHDIHAL ILGRAQTGIQ AFF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.615 177.584 0.052 0.000 1.274 3 A CA 0.000 52.059 52.037 0.037 0.000 0.836 3 A CB 0.000 19.018 19.000 0.031 0.000 0.831 4 A N 1.140 123.998 122.820 0.064 0.000 2.401 4 A HA 0.577 4.902 4.320 0.010 0.000 0.259 4 A C 0.288 177.947 177.584 0.124 0.000 1.103 4 A CA 0.601 52.692 52.037 0.090 0.000 0.789 4 A CB -0.178 18.877 19.000 0.092 0.000 1.035 4 A HN 0.452 nan 8.150 nan 0.000 0.491 5 T N 2.484 117.129 114.554 0.152 0.000 2.845 5 T HA 0.375 4.731 4.350 0.010 0.000 0.288 5 T C -0.288 174.585 174.700 0.289 0.000 0.980 5 T CA 0.164 62.364 62.100 0.167 0.000 1.071 5 T CB 0.281 69.207 68.868 0.098 0.000 0.941 5 T HN 0.425 nan 8.240 nan 0.000 0.487 6 F N 3.634 123.645 119.950 0.101 0.000 2.410 6 F HA 0.247 4.780 4.527 0.010 0.000 0.348 6 F C 0.662 176.527 175.800 0.110 0.000 1.106 6 F CA -0.521 57.569 58.000 0.150 0.000 1.163 6 F CB 0.505 39.578 39.000 0.122 0.000 1.129 6 F HN 0.578 nan 8.300 nan 0.000 0.516 7 H N 8.331 127.040 119.070 -0.602 0.000 2.690 7 H HA -0.003 4.559 4.556 0.010 0.000 0.280 7 H C 0.544 175.339 175.328 -0.889 0.000 1.138 7 H CA -0.533 55.165 56.048 -0.582 0.000 1.241 7 H CB 0.354 29.891 29.762 -0.374 0.000 1.394 7 H HN 0.937 nan 8.280 nan 0.000 0.489 8 W N 4.594 125.518 121.300 -0.626 0.000 2.374 8 W HA -0.135 4.531 4.660 0.009 0.000 0.288 8 W C 0.496 176.998 176.519 -0.027 0.000 1.218 8 W CA 1.104 58.233 57.345 -0.360 0.000 1.245 8 W CB -0.257 29.217 29.460 0.023 0.000 1.126 8 W HN 0.463 nan 8.180 nan 0.000 0.545 9 D N -0.038 119.809 120.400 -0.922 0.000 2.349 9 D HA -0.075 4.571 4.640 0.010 0.000 0.215 9 D C -0.226 175.955 176.300 -0.199 0.000 1.016 9 D CA 0.491 53.993 54.000 -0.830 0.000 0.870 9 D CB -0.471 39.418 40.800 -1.518 0.000 0.917 9 D HN 0.111 nan 8.370 nan 0.000 0.524 10 D N -0.405 119.889 120.400 -0.176 0.000 3.118 10 D HA 0.178 4.824 4.640 0.010 0.000 0.259 10 D C -2.169 174.068 176.300 -0.104 0.000 1.292 10 D CA -1.405 52.543 54.000 -0.087 0.000 0.784 10 D CB 1.192 41.914 40.800 -0.129 0.000 1.413 10 D HN -0.215 nan 8.370 nan 0.000 0.583 11 P HA -0.024 nan 4.420 nan 0.000 0.216 11 P C 1.216 178.537 177.300 0.034 0.000 1.150 11 P CA 0.850 63.933 63.100 -0.028 0.000 0.837 11 P CB 0.314 32.124 31.700 0.185 0.000 0.786 12 L N -1.219 120.012 121.223 0.014 0.000 2.653 12 L HA 0.196 4.541 4.340 0.010 0.000 0.231 12 L C 0.287 177.134 176.870 -0.039 0.000 1.153 12 L CA -0.218 54.626 54.840 0.006 0.000 0.933 12 L CB -0.597 41.468 42.059 0.010 0.000 1.175 12 L HN -0.097 nan 8.230 nan 0.000 0.473 13 L N -0.026 121.141 121.223 -0.092 0.000 3.677 13 L HA -0.269 4.077 4.340 0.010 0.000 0.464 13 L C 1.569 178.391 176.870 -0.081 0.000 1.278 13 L CA -0.276 54.477 54.840 -0.144 0.000 0.806 13 L CB -1.150 40.804 42.059 -0.174 0.000 1.610 13 L HN 0.303 nan 8.230 nan 0.000 0.867 14 L N 0.680 121.873 121.223 -0.050 0.000 2.043 14 L HA -0.219 4.127 4.340 0.010 0.000 0.212 14 L C 1.989 178.853 176.870 -0.010 0.000 1.075 14 L CA 2.720 57.556 54.840 -0.008 0.000 0.752 14 L CB -0.353 41.719 42.059 0.022 0.000 0.891 14 L HN 0.527 nan 8.230 nan 0.000 0.432 15 D N -0.999 119.374 120.400 -0.044 0.000 2.149 15 D HA -0.262 4.383 4.640 0.010 0.000 0.194 15 D C 2.031 178.305 176.300 -0.044 0.000 1.001 15 D CA 1.649 55.619 54.000 -0.049 0.000 0.849 15 D CB -0.073 40.676 40.800 -0.085 0.000 0.939 15 D HN 0.606 nan 8.370 nan 0.000 0.449 16 Q N -0.877 118.888 119.800 -0.058 0.000 2.432 16 Q HA -0.012 4.334 4.340 0.010 0.000 0.205 16 Q C 1.661 177.649 176.000 -0.020 0.000 0.945 16 Q CA 0.400 56.176 55.803 -0.045 0.000 0.924 16 Q CB 0.159 28.860 28.738 -0.063 0.000 1.016 16 Q HN 0.537 nan 8.270 nan 0.000 0.503 17 Q N -0.003 119.794 119.800 -0.007 0.000 2.425 17 Q HA 0.147 4.493 4.340 0.010 0.000 0.204 17 Q C 0.110 176.128 176.000 0.029 0.000 0.933 17 Q CA 0.123 55.934 55.803 0.014 0.000 0.939 17 Q CB 0.472 29.225 28.738 0.025 0.000 1.044 17 Q HN 0.280 nan 8.270 nan 0.000 0.513 18 L N 0.661 121.898 121.223 0.023 0.000 2.357 18 L HA 0.485 4.831 4.340 0.010 0.000 0.273 18 L C 0.187 177.064 176.870 0.011 0.000 1.080 18 L CA -1.019 53.836 54.840 0.026 0.000 0.803 18 L CB 0.896 42.968 42.059 0.020 0.000 1.174 18 L HN 0.004 nan 8.230 nan 0.000 0.443 19 A N 1.184 124.011 122.820 0.012 0.000 2.406 19 A HA 0.067 4.393 4.320 0.010 0.000 0.243 19 A C 0.677 178.258 177.584 -0.005 0.000 1.082 19 A CA -0.301 51.738 52.037 0.004 0.000 0.786 19 A CB 0.191 19.194 19.000 0.006 0.000 1.029 19 A HN 0.854 nan 8.150 nan 0.000 0.495 20 D N 0.323 120.718 120.400 -0.007 0.000 2.149 20 D HA -0.166 4.480 4.640 0.010 0.000 0.198 20 D C 1.467 177.758 176.300 -0.014 0.000 0.990 20 D CA 2.039 56.032 54.000 -0.012 0.000 0.839 20 D CB -0.044 40.749 40.800 -0.011 0.000 0.948 20 D HN 0.745 nan 8.370 nan 0.000 0.460 21 D N 0.261 120.652 120.400 -0.014 0.000 2.224 21 D HA -0.128 4.518 4.640 0.010 0.000 0.205 21 D C 1.536 177.823 176.300 -0.022 0.000 0.965 21 D CA 0.772 54.761 54.000 -0.018 0.000 0.852 21 D CB -0.644 40.144 40.800 -0.019 0.000 0.947 21 D HN 0.270 nan 8.370 nan 0.000 0.494 22 E N 0.295 120.483 120.200 -0.020 0.000 2.107 22 E HA -0.022 4.334 4.350 0.010 0.000 0.191 22 E C 2.321 178.903 176.600 -0.029 0.000 0.982 22 E CA 0.507 56.890 56.400 -0.027 0.000 0.809 22 E CB 0.032 29.722 29.700 -0.016 0.000 0.756 22 E HN 0.231 nan 8.360 nan 0.000 0.459 23 R N 0.153 120.640 120.500 -0.022 0.000 2.096 23 R HA -0.079 4.267 4.340 0.010 0.000 0.235 23 R C 2.306 178.592 176.300 -0.025 0.000 1.127 23 R CA 1.316 57.401 56.100 -0.025 0.000 0.968 23 R CB -0.190 30.095 30.300 -0.025 0.000 0.861 23 R HN 0.228 nan 8.270 nan 0.000 0.440 24 M N -0.145 119.442 119.600 -0.021 0.000 2.132 24 M HA -0.139 4.347 4.480 0.010 0.000 0.263 24 M C 2.276 178.568 176.300 -0.015 0.000 1.065 24 M CA 1.289 56.579 55.300 -0.017 0.000 1.122 24 M CB -0.086 32.504 32.600 -0.017 0.000 1.365 24 M HN -0.026 nan 8.290 nan 0.000 0.411 25 V N 0.245 120.145 119.914 -0.023 0.000 2.295 25 V HA -0.289 3.837 4.120 0.010 0.000 0.246 25 V C 2.429 178.514 176.094 -0.015 0.000 1.049 25 V CA 1.939 64.224 62.300 -0.026 0.000 1.024 25 V CB -0.804 30.994 31.823 -0.042 0.000 0.648 25 V HN 0.476 nan 8.190 nan 0.000 0.447 26 R N 0.054 120.540 120.500 -0.024 0.000 2.083 26 R HA -0.222 4.124 4.340 0.010 0.000 0.237 26 R C 2.018 178.337 176.300 0.032 0.000 1.137 26 R CA 2.322 58.416 56.100 -0.010 0.000 0.951 26 R CB -0.434 29.850 30.300 -0.028 0.000 0.851 26 R HN 0.513 nan 8.270 nan 0.000 0.434 27 D N 0.061 120.470 120.400 0.015 0.000 2.144 27 D HA -0.099 4.547 4.640 0.010 0.000 0.200 27 D C 1.697 178.050 176.300 0.089 0.000 0.978 27 D CA 1.392 55.415 54.000 0.038 0.000 0.833 27 D CB -0.219 40.583 40.800 0.002 0.000 0.961 27 D HN 0.396 nan 8.370 nan 0.000 0.470 28 A N 0.962 123.815 122.820 0.056 0.000 1.898 28 A HA -0.001 4.325 4.320 0.010 0.000 0.216 28 A C 2.300 179.940 177.584 0.093 0.000 1.181 28 A CA 2.030 54.102 52.037 0.059 0.000 0.620 28 A CB -0.671 18.341 19.000 0.020 0.000 0.819 28 A HN 0.227 nan 8.150 nan 0.000 0.442 29 A N -0.957 121.916 122.820 0.087 0.000 1.898 29 A HA -0.150 4.176 4.320 0.010 0.000 0.216 29 A C 2.001 179.675 177.584 0.150 0.000 1.181 29 A CA 2.034 54.139 52.037 0.114 0.000 0.620 29 A CB -0.871 18.172 19.000 0.072 0.000 0.819 29 A HN 0.784 nan 8.150 nan 0.000 0.442 30 H N -0.067 119.030 119.070 0.045 0.000 2.321 30 H HA 0.023 4.585 4.556 0.010 0.000 0.300 30 H C 2.178 177.521 175.328 0.025 0.000 1.087 30 H CA 2.022 58.088 56.048 0.031 0.000 1.319 30 H CB -0.227 29.545 29.762 0.016 0.000 1.379 30 H HN 0.384 nan 8.280 nan 0.000 0.501 31 A N -0.119 122.769 122.820 0.113 0.000 1.908 31 A HA -0.241 4.085 4.320 0.010 0.000 0.218 31 A C 2.369 179.951 177.584 -0.004 0.000 1.181 31 A CA 1.765 53.829 52.037 0.045 0.000 0.627 31 A CB -1.406 17.649 19.000 0.092 0.000 0.818 31 A HN 0.741 nan 8.150 nan 0.000 0.445 32 Y N 0.236 120.502 120.300 -0.056 0.000 2.163 32 Y HA -0.007 4.548 4.550 0.010 0.000 0.288 32 Y C 2.658 178.493 175.900 -0.109 0.000 1.136 32 Y CA 1.459 59.514 58.100 -0.074 0.000 1.147 32 Y CB -0.410 38.012 38.460 -0.063 0.000 0.987 32 Y HN 0.310 nan 8.280 nan 0.000 0.509 33 A N 0.325 123.008 122.820 -0.230 0.000 1.877 33 A HA -0.210 4.116 4.320 0.010 0.000 0.216 33 A C 2.063 179.449 177.584 -0.330 0.000 1.186 33 A CA 1.846 53.699 52.037 -0.307 0.000 0.620 33 A CB -0.665 18.276 19.000 -0.099 0.000 0.822 33 A HN 0.561 nan 8.150 nan 0.000 0.443 34 Q N -0.712 118.894 119.800 -0.323 0.000 2.123 34 Q HA -0.073 4.273 4.340 0.010 0.000 0.199 34 Q C 2.161 178.028 176.000 -0.223 0.000 0.966 34 Q CA 1.550 57.182 55.803 -0.283 0.000 0.845 34 Q CB -0.831 27.669 28.738 -0.397 0.000 0.907 34 Q HN 0.651 nan 8.270 nan 0.000 0.439 35 G N 0.527 109.188 108.800 -0.231 0.000 2.430 35 G HA2 -0.136 3.830 3.960 0.010 0.000 0.216 35 G HA3 -0.136 3.830 3.960 0.010 0.000 0.216 35 G C 1.508 176.274 174.900 -0.223 0.000 1.146 35 G CA 0.316 45.309 45.100 -0.177 0.000 0.793 35 G HN 0.127 nan 8.290 nan 0.000 0.537 36 K N -0.609 119.550 120.400 -0.401 0.000 2.474 36 K HA 0.369 4.695 4.320 0.010 0.000 0.202 36 K C 2.158 178.487 176.600 -0.452 0.000 1.248 36 K CA -0.020 56.005 56.287 -0.437 0.000 0.946 36 K CB 0.206 32.336 32.500 -0.617 0.000 1.102 36 K HN 0.282 nan 8.250 nan 0.000 0.541 37 L N 0.451 121.352 121.223 -0.536 0.000 2.221 37 L HA 0.173 4.519 4.340 0.010 0.000 0.202 37 L C 2.441 179.212 176.870 -0.166 0.000 1.074 37 L CA 0.776 55.340 54.840 -0.462 0.000 0.795 37 L CB -0.504 41.213 42.059 -0.571 0.000 0.960 37 L HN -0.024 nan 8.230 nan 0.000 0.458 38 A N 1.183 123.920 122.820 -0.139 0.000 1.908 38 A HA -0.136 4.190 4.320 0.010 0.000 0.218 38 A C -0.100 177.471 177.584 -0.022 0.000 1.181 38 A CA 1.797 53.805 52.037 -0.048 0.000 0.627 38 A CB -1.848 17.111 19.000 -0.068 0.000 0.818 38 A HN 0.289 nan 8.150 nan 0.000 0.445 39 P HA -0.065 nan 4.420 nan 0.000 0.223 39 P C 1.327 178.635 177.300 0.013 0.000 1.151 39 P CA 0.933 64.021 63.100 -0.020 0.000 0.787 39 P CB -0.022 31.654 31.700 -0.040 0.000 0.788 40 R N -1.116 119.397 120.500 0.021 0.000 2.173 40 R HA 0.059 4.405 4.340 0.010 0.000 0.208 40 R C 2.133 178.531 176.300 0.163 0.000 1.035 40 R CA 0.307 56.457 56.100 0.084 0.000 1.004 40 R CB -0.944 29.400 30.300 0.072 0.000 0.917 40 R HN 0.056 nan 8.270 nan 0.000 0.462 41 V N 0.845 120.868 119.914 0.182 0.000 2.343 41 V HA -0.233 3.893 4.120 0.010 0.000 0.247 41 V C 1.687 177.863 176.094 0.137 0.000 1.051 41 V CA 2.255 64.681 62.300 0.209 0.000 1.036 41 V CB -0.178 31.750 31.823 0.175 0.000 0.654 41 V HN 0.347 nan 8.190 nan 0.000 0.451 42 T N 0.129 114.741 114.554 0.096 0.000 2.708 42 T HA -0.140 4.216 4.350 0.010 0.000 0.266 42 T C 2.060 176.845 174.700 0.142 0.000 1.037 42 T CA 2.119 64.271 62.100 0.087 0.000 1.146 42 T CB -0.511 68.390 68.868 0.055 0.000 0.865 42 T HN 0.798 nan 8.240 nan 0.000 0.435 43 E N 1.058 121.354 120.200 0.159 0.000 2.107 43 E HA 0.217 4.572 4.350 0.010 0.000 0.191 43 E C 2.330 179.083 176.600 0.255 0.000 0.982 43 E CA 1.255 57.795 56.400 0.234 0.000 0.809 43 E CB -1.027 28.798 29.700 0.207 0.000 0.756 43 E HN 0.598 nan 8.360 nan 0.000 0.459 44 A N -0.335 122.608 122.820 0.205 0.000 1.902 44 A HA 0.078 4.404 4.320 0.010 0.000 0.217 44 A C 2.207 179.873 177.584 0.137 0.000 1.181 44 A CA 1.562 53.709 52.037 0.183 0.000 0.623 44 A CB -0.585 18.542 19.000 0.211 0.000 0.818 44 A HN 0.572 nan 8.150 nan 0.000 0.443 45 F N 0.235 120.184 119.950 -0.001 0.000 2.113 45 F HA -0.105 4.428 4.527 0.010 0.000 0.297 45 F C 2.416 178.184 175.800 -0.054 0.000 1.103 45 F CA 1.957 59.931 58.000 -0.044 0.000 1.248 45 F CB -0.195 38.759 39.000 -0.077 0.000 0.999 45 F HN 0.189 nan 8.300 nan 0.000 0.475 46 R N -0.728 119.827 120.500 0.091 0.000 2.083 46 R HA -0.203 4.143 4.340 0.010 0.000 0.237 46 R C 1.456 177.538 176.300 -0.365 0.000 1.137 46 R CA 2.321 58.321 56.100 -0.166 0.000 0.951 46 R CB -0.541 29.583 30.300 -0.295 0.000 0.851 46 R HN 0.425 nan 8.270 nan 0.000 0.434 47 H N -0.865 118.207 119.070 0.004 0.000 2.551 47 H HA 0.189 4.751 4.556 0.010 0.000 0.271 47 H C -0.421 174.895 175.328 -0.019 0.000 0.984 47 H CA 0.332 56.377 56.048 -0.006 0.000 1.164 47 H CB 0.551 30.323 29.762 0.016 0.000 1.437 47 H HN 0.295 nan 8.280 nan 0.000 0.550 48 E N 1.557 121.760 120.200 0.006 0.000 2.246 48 E HA -0.167 4.189 4.350 0.010 0.000 0.211 48 E C -0.851 175.794 176.600 0.076 0.000 1.278 48 E CA 0.564 56.958 56.400 -0.011 0.000 0.694 48 E CB -0.891 28.800 29.700 -0.015 0.000 1.166 48 E HN 0.545 nan 8.360 nan 0.000 0.370 49 T N -1.149 113.464 114.554 0.099 0.000 2.841 49 T HA 0.628 4.984 4.350 0.010 0.000 0.283 49 T C -0.144 174.638 174.700 0.137 0.000 1.000 49 T CA -0.697 61.475 62.100 0.119 0.000 0.977 49 T CB 2.094 71.032 68.868 0.117 0.000 0.979 49 T HN 0.010 nan 8.240 nan 0.000 0.446 50 T N 2.461 117.106 114.554 0.151 0.000 2.792 50 T HA 0.402 4.758 4.350 0.010 0.000 0.280 50 T C -0.905 173.904 174.700 0.183 0.000 0.990 50 T CA -0.607 61.608 62.100 0.191 0.000 0.960 50 T CB 1.397 70.390 68.868 0.208 0.000 0.939 50 T HN 0.737 nan 8.240 nan 0.000 0.439 51 D N 2.445 122.954 120.400 0.182 0.000 2.393 51 D HA 0.388 5.034 4.640 0.010 0.000 0.232 51 D C 1.160 177.572 176.300 0.186 0.000 1.192 51 D CA -0.654 53.437 54.000 0.151 0.000 0.882 51 D CB 0.960 41.827 40.800 0.111 0.000 1.038 51 D HN 0.563 nan 8.370 nan 0.000 0.499 52 A N 3.932 126.882 122.820 0.217 0.000 2.076 52 A HA -0.077 4.249 4.320 0.010 0.000 0.220 52 A C 2.105 179.869 177.584 0.301 0.000 1.160 52 A CA 1.573 53.799 52.037 0.316 0.000 0.653 52 A CB -0.399 18.735 19.000 0.223 0.000 0.801 52 A HN 0.639 nan 8.150 nan 0.000 0.455 53 A N 0.097 123.028 122.820 0.184 0.000 2.024 53 A HA -0.129 4.197 4.320 0.010 0.000 0.220 53 A C 1.971 179.634 177.584 0.131 0.000 1.164 53 A CA 1.445 53.568 52.037 0.143 0.000 0.643 53 A CB -0.626 18.432 19.000 0.097 0.000 0.806 53 A HN 0.547 nan 8.150 nan 0.000 0.451 54 I N -1.727 118.904 120.570 0.101 0.000 2.264 54 I HA -0.293 3.882 4.170 0.010 0.000 0.248 54 I C 2.149 178.236 176.117 -0.049 0.000 1.111 54 I CA 1.395 62.695 61.300 -0.000 0.000 1.382 54 I CB -0.356 37.569 38.000 -0.124 0.000 1.060 54 I HN 0.356 nan 8.210 nan 0.000 0.418 55 F N 0.547 120.531 119.950 0.057 0.000 2.134 55 F HA -0.184 4.349 4.527 0.009 0.000 0.299 55 F C 2.627 178.428 175.800 0.001 0.000 1.097 55 F CA 1.238 59.260 58.000 0.036 0.000 1.264 55 F CB -0.446 38.588 39.000 0.057 0.000 1.001 55 F HN -0.088 nan 8.300 nan 0.000 0.479 56 R N 0.677 121.290 120.500 0.189 0.000 2.092 56 R HA -0.113 4.233 4.340 0.010 0.000 0.231 56 R C 2.001 178.307 176.300 0.009 0.000 1.119 56 R CA 1.210 57.362 56.100 0.086 0.000 0.970 56 R CB -0.806 29.543 30.300 0.082 0.000 0.864 56 R HN 0.436 nan 8.270 nan 0.000 0.440 57 E N 0.219 120.416 120.200 -0.005 0.000 2.051 57 E HA -0.126 4.230 4.350 0.010 0.000 0.192 57 E C 2.102 178.516 176.600 -0.309 0.000 0.991 57 E CA 1.265 57.615 56.400 -0.084 0.000 0.799 57 E CB -0.121 29.611 29.700 0.054 0.000 0.748 57 E HN 0.236 nan 8.360 nan 0.000 0.449 58 M N 0.239 119.637 119.600 -0.336 0.000 2.159 58 M HA -0.082 4.404 4.480 0.010 0.000 0.263 58 M C 2.446 178.615 176.300 -0.218 0.000 1.063 58 M CA 1.523 56.580 55.300 -0.405 0.000 1.110 58 M CB -0.363 32.080 32.600 -0.262 0.000 1.374 58 M HN 0.207 nan 8.290 nan 0.000 0.411 59 G N -0.047 108.692 108.800 -0.102 0.000 2.402 59 G HA2 -0.180 3.786 3.960 0.010 0.000 0.216 59 G HA3 -0.180 3.786 3.960 0.010 0.000 0.216 59 G C 1.400 176.251 174.900 -0.081 0.000 1.162 59 G CA 0.533 45.599 45.100 -0.057 0.000 0.777 59 G HN 0.332 nan 8.290 nan 0.000 0.539 60 E N 0.647 120.794 120.200 -0.089 0.000 2.130 60 E HA -0.157 4.199 4.350 0.010 0.000 0.196 60 E C 2.455 178.999 176.600 -0.095 0.000 0.998 60 E CA 1.201 57.553 56.400 -0.080 0.000 0.806 60 E CB -0.232 29.426 29.700 -0.070 0.000 0.738 60 E HN 0.795 nan 8.360 nan 0.000 0.459 61 I N -3.904 116.582 120.570 -0.141 0.000 3.928 61 I HA 0.379 4.555 4.170 0.010 0.000 0.335 61 I C 0.964 177.011 176.117 -0.116 0.000 1.325 61 I CA 0.417 61.639 61.300 -0.129 0.000 1.107 61 I CB 0.240 38.142 38.000 -0.163 0.000 1.014 61 I HN 0.012 nan 8.210 nan 0.000 0.400 62 G N 2.355 111.088 108.800 -0.112 0.000 2.204 62 G HA2 -0.222 3.744 3.960 0.010 0.000 0.244 62 G HA3 -0.222 3.744 3.960 0.010 0.000 0.244 62 G C 0.330 175.172 174.900 -0.097 0.000 1.062 62 G CA 0.339 45.383 45.100 -0.094 0.000 0.798 62 G HN 0.461 nan 8.290 nan 0.000 0.496 63 L N -0.925 120.231 121.223 -0.112 0.000 2.585 63 L HA 0.359 4.705 4.340 0.010 0.000 0.226 63 L C 1.310 178.144 176.870 -0.060 0.000 1.113 63 L CA 0.150 54.937 54.840 -0.088 0.000 0.876 63 L CB 0.047 42.033 42.059 -0.121 0.000 1.072 63 L HN 0.225 nan 8.230 nan 0.000 0.468 64 L N 0.659 121.847 121.223 -0.059 0.000 2.275 64 L HA 0.425 4.770 4.340 0.010 0.000 0.288 64 L C 0.865 177.688 176.870 -0.078 0.000 1.046 64 L CA -0.332 54.491 54.840 -0.029 0.000 0.805 64 L CB 1.076 43.153 42.059 0.029 0.000 1.193 64 L HN 0.216 nan 8.230 nan 0.000 0.426 65 G N 4.172 112.898 108.800 -0.123 0.000 2.359 65 G HA2 -0.179 3.787 3.960 0.010 0.000 0.298 65 G HA3 -0.179 3.787 3.960 0.010 0.000 0.298 65 G C -1.801 172.939 174.900 -0.268 0.000 1.030 65 G CA -0.520 44.454 45.100 -0.209 0.000 1.149 65 G HN 0.578 nan 8.290 nan 0.000 0.512 66 P HA -0.121 nan 4.420 nan 0.000 0.218 66 P C 2.094 179.209 177.300 -0.308 0.000 1.148 66 P CA 2.154 65.095 63.100 -0.266 0.000 0.822 66 P CB -0.018 31.552 31.700 -0.217 0.000 0.784 67 T N -4.502 109.794 114.554 -0.429 0.000 3.100 67 T HA 0.081 4.436 4.350 0.010 0.000 0.253 67 T C 0.897 175.335 174.700 -0.436 0.000 1.118 67 T CA -0.004 61.821 62.100 -0.458 0.000 1.058 67 T CB -0.561 67.925 68.868 -0.637 0.000 0.953 67 T HN -0.169 nan 8.240 nan 0.000 0.515 68 I N 3.494 123.814 120.570 -0.417 0.000 2.556 68 I HA 0.309 4.485 4.170 0.010 0.000 0.284 68 I C -2.269 173.657 176.117 -0.318 0.000 1.114 68 I CA -3.102 57.904 61.300 -0.489 0.000 1.418 68 I CB 0.379 38.169 38.000 -0.351 0.000 1.394 68 I HN 0.018 nan 8.210 nan 0.000 0.552 69 P HA 0.067 nan 4.420 nan 0.000 0.270 69 P C 0.706 177.966 177.300 -0.067 0.000 1.223 69 P CA -0.125 62.906 63.100 -0.116 0.000 0.785 69 P CB 0.638 32.340 31.700 0.004 0.000 0.923 70 E N 0.840 120.991 120.200 -0.082 0.000 2.204 70 E HA -0.274 4.082 4.350 0.010 0.000 0.195 70 E C 1.763 178.294 176.600 -0.116 0.000 0.990 70 E CA 0.880 57.230 56.400 -0.084 0.000 0.821 70 E CB -0.102 29.551 29.700 -0.079 0.000 0.750 70 E HN 0.576 nan 8.360 nan 0.000 0.477 71 Q N 0.081 119.770 119.800 -0.185 0.000 2.173 71 Q HA -0.210 4.136 4.340 0.010 0.000 0.208 71 Q C 0.608 176.332 176.000 -0.460 0.000 0.989 71 Q CA 1.505 57.084 55.803 -0.373 0.000 0.872 71 Q CB 0.016 28.416 28.738 -0.564 0.000 0.909 71 Q HN 0.378 nan 8.270 nan 0.000 0.420 72 Y N -1.574 118.722 120.300 -0.007 0.000 2.607 72 Y HA 0.355 4.911 4.550 0.010 0.000 0.266 72 Y C 1.181 177.060 175.900 -0.036 0.000 1.178 72 Y CA 0.207 58.307 58.100 -0.000 0.000 1.226 72 Y CB 0.964 39.451 38.460 0.046 0.000 1.144 72 Y HN 0.259 nan 8.280 nan 0.000 0.528 73 G N -0.553 108.264 108.800 0.028 0.000 2.195 73 G HA2 -0.248 3.718 3.960 0.010 0.000 0.246 73 G HA3 -0.248 3.718 3.960 0.010 0.000 0.246 73 G C 0.827 175.709 174.900 -0.030 0.000 0.984 73 G CA -0.134 44.960 45.100 -0.010 0.000 0.633 73 G HN 0.749 nan 8.290 nan 0.000 0.525 74 G N 0.261 109.042 108.800 -0.033 0.000 2.599 74 G HA2 0.569 4.535 3.960 0.010 0.000 0.264 74 G HA3 0.569 4.535 3.960 0.010 0.000 0.264 74 G C -0.491 174.353 174.900 -0.092 0.000 1.200 74 G CA -0.126 44.926 45.100 -0.081 0.000 0.896 74 G HN 0.169 nan 8.290 nan 0.000 0.536 75 P HA 0.081 nan 4.420 nan 0.000 0.245 75 P C 1.030 178.266 177.300 -0.106 0.000 1.206 75 P CA 0.913 63.954 63.100 -0.098 0.000 0.781 75 P CB 0.485 32.127 31.700 -0.098 0.000 0.994 76 G N 0.445 109.165 108.800 -0.133 0.000 2.246 76 G HA2 -0.235 3.731 3.960 0.010 0.000 0.273 76 G HA3 -0.235 3.731 3.960 0.010 0.000 0.273 76 G C -0.053 174.769 174.900 -0.130 0.000 1.055 76 G CA -0.025 44.995 45.100 -0.134 0.000 0.851 76 G HN 0.280 nan 8.290 nan 0.000 0.500 77 L N -0.495 120.636 121.223 -0.153 0.000 2.472 77 L HA 0.690 5.036 4.340 0.010 0.000 0.256 77 L C 0.825 177.586 176.870 -0.182 0.000 1.111 77 L CA -0.753 54.005 54.840 -0.136 0.000 0.800 77 L CB 0.445 42.434 42.059 -0.117 0.000 1.286 77 L HN 0.385 nan 8.230 nan 0.000 0.479 78 D N -2.571 117.744 120.400 -0.143 0.000 2.569 78 D HA 0.146 4.792 4.640 0.010 0.000 0.266 78 D C 0.489 176.700 176.300 -0.148 0.000 1.164 78 D CA -0.408 53.492 54.000 -0.167 0.000 1.071 78 D CB 0.344 41.116 40.800 -0.045 0.000 1.183 78 D HN 0.330 nan 8.370 nan 0.000 0.613 79 Y N -0.628 119.682 120.300 0.017 0.000 2.242 79 Y HA -0.086 4.470 4.550 0.010 0.000 0.291 79 Y C 2.376 178.373 175.900 0.162 0.000 1.137 79 Y CA 0.893 59.032 58.100 0.065 0.000 1.181 79 Y CB -0.449 37.909 38.460 -0.170 0.000 0.989 79 Y HN 0.164 nan 8.280 nan 0.000 0.527 80 V N -1.155 118.899 119.914 0.233 0.000 2.343 80 V HA -0.295 3.831 4.120 0.010 0.000 0.247 80 V C 2.268 178.272 176.094 -0.150 0.000 1.051 80 V CA 2.099 64.460 62.300 0.102 0.000 1.036 80 V CB -0.894 31.005 31.823 0.127 0.000 0.654 80 V HN 0.337 nan 8.190 nan 0.000 0.451 81 S N -1.345 114.315 115.700 -0.067 0.000 2.370 81 S HA -0.265 4.211 4.470 0.010 0.000 0.226 81 S C 1.813 176.366 174.600 -0.078 0.000 1.033 81 S CA 2.018 60.160 58.200 -0.097 0.000 1.011 81 S CB -0.537 62.627 63.200 -0.060 0.000 0.852 81 S HN 0.730 nan 8.310 nan 0.000 0.457 82 Y N 1.945 122.156 120.300 -0.148 0.000 2.128 82 Y HA -0.212 4.344 4.550 0.010 0.000 0.284 82 Y C 2.520 178.278 175.900 -0.237 0.000 1.154 82 Y CA 1.011 59.049 58.100 -0.104 0.000 1.149 82 Y CB -0.704 37.782 38.460 0.042 0.000 0.976 82 Y HN 0.338 nan 8.280 nan 0.000 0.505 83 G N 0.666 109.134 108.800 -0.553 0.000 2.446 83 G HA2 -0.280 3.686 3.960 0.010 0.000 0.217 83 G HA3 -0.280 3.686 3.960 0.010 0.000 0.217 83 G C 1.562 175.700 174.900 -1.270 0.000 1.168 83 G CA 1.254 45.397 45.100 -1.596 0.000 0.771 83 G HN 0.436 nan 8.290 nan 0.000 0.551 84 L N 0.041 120.644 121.223 -1.034 0.000 2.079 84 L HA -0.054 4.292 4.340 0.010 0.000 0.210 84 L C 2.852 179.587 176.870 -0.225 0.000 1.081 84 L CA 0.678 55.200 54.840 -0.530 0.000 0.752 84 L CB -0.334 41.522 42.059 -0.338 0.000 0.896 84 L HN 0.219 nan 8.230 nan 0.000 0.433 85 I N -0.324 120.141 120.570 -0.176 0.000 2.202 85 I HA -0.275 3.901 4.170 0.010 0.000 0.242 85 I C 2.823 178.925 176.117 -0.024 0.000 1.091 85 I CA 1.161 62.434 61.300 -0.045 0.000 1.368 85 I CB -0.490 37.523 38.000 0.021 0.000 1.058 85 I HN 0.188 nan 8.210 nan 0.000 0.410 86 A N 0.844 123.612 122.820 -0.087 0.000 1.917 86 A HA -0.290 4.036 4.320 0.010 0.000 0.219 86 A C 2.432 180.017 177.584 0.003 0.000 1.182 86 A CA 2.156 54.157 52.037 -0.059 0.000 0.633 86 A CB -0.756 18.127 19.000 -0.194 0.000 0.819 86 A HN 0.393 nan 8.150 nan 0.000 0.448 87 R N -0.621 119.887 120.500 0.014 0.000 2.081 87 R HA -0.157 4.189 4.340 0.010 0.000 0.235 87 R C 1.882 178.233 176.300 0.085 0.000 1.131 87 R CA 1.691 57.847 56.100 0.095 0.000 0.960 87 R CB -0.208 30.213 30.300 0.202 0.000 0.856 87 R HN 0.448 nan 8.270 nan 0.000 0.436 88 E N 0.090 120.335 120.200 0.075 0.000 2.106 88 E HA -0.115 4.241 4.350 0.010 0.000 0.192 88 E C 2.069 178.723 176.600 0.090 0.000 0.984 88 E CA 1.081 57.543 56.400 0.104 0.000 0.806 88 E CB -0.121 29.651 29.700 0.119 0.000 0.750 88 E HN 0.235 nan 8.360 nan 0.000 0.458 89 V N 0.992 120.958 119.914 0.088 0.000 2.323 89 V HA -0.200 3.926 4.120 0.010 0.000 0.244 89 V C 2.398 178.569 176.094 0.129 0.000 1.041 89 V CA 1.860 64.224 62.300 0.107 0.000 1.025 89 V CB -0.405 31.488 31.823 0.117 0.000 0.656 89 V HN 0.223 nan 8.190 nan 0.000 0.451 90 E N 0.169 120.434 120.200 0.108 0.000 2.204 90 E HA -0.227 4.128 4.350 0.010 0.000 0.194 90 E C 2.368 179.054 176.600 0.142 0.000 0.989 90 E CA 0.749 57.218 56.400 0.115 0.000 0.824 90 E CB -0.122 29.621 29.700 0.072 0.000 0.756 90 E HN 0.400 nan 8.360 nan 0.000 0.477 91 R N -0.151 120.414 120.500 0.109 0.000 2.139 91 R HA -0.168 4.177 4.340 0.010 0.000 0.243 91 R C 1.840 178.251 176.300 0.186 0.000 1.145 91 R CA 1.549 57.709 56.100 0.099 0.000 0.976 91 R CB -0.003 30.353 30.300 0.093 0.000 0.866 91 R HN 0.135 nan 8.270 nan 0.000 0.449 92 V N -0.602 119.413 119.914 0.169 0.000 2.300 92 V HA -0.022 4.104 4.120 0.010 0.000 0.241 92 V C 0.363 176.557 176.094 0.166 0.000 1.034 92 V CA 1.559 63.957 62.300 0.163 0.000 1.021 92 V CB -0.193 31.701 31.823 0.118 0.000 0.662 92 V HN 0.376 nan 8.190 nan 0.000 0.458 93 D N -2.887 117.622 120.400 0.182 0.000 2.836 93 D HA 0.274 4.920 4.640 0.010 0.000 0.215 93 D C 0.495 176.831 176.300 0.060 0.000 1.255 93 D CA -0.013 54.011 54.000 0.040 0.000 0.822 93 D CB 1.839 42.556 40.800 -0.137 0.000 1.656 93 D HN -0.095 nan 8.370 nan 0.000 0.511 94 S N 1.257 116.982 115.700 0.042 0.000 2.419 94 S HA -0.039 4.436 4.470 0.010 0.000 0.233 94 S C 1.948 176.549 174.600 0.000 0.000 1.016 94 S CA 1.134 59.357 58.200 0.037 0.000 0.974 94 S CB -0.143 63.082 63.200 0.041 0.000 0.786 94 S HN 0.644 nan 8.310 nan 0.000 0.492 95 G N 0.198 108.957 108.800 -0.068 0.000 2.418 95 G HA2 -0.198 3.767 3.960 0.010 0.000 0.217 95 G HA3 -0.198 3.767 3.960 0.010 0.000 0.217 95 G C 1.101 175.969 174.900 -0.054 0.000 1.158 95 G CA 0.597 45.638 45.100 -0.097 0.000 0.771 95 G HN 0.585 nan 8.290 nan 0.000 0.545 96 Y N -0.006 120.318 120.300 0.039 0.000 2.242 96 Y HA -0.029 4.528 4.550 0.011 0.000 0.291 96 Y C 3.051 178.954 175.900 0.005 0.000 1.137 96 Y CA 0.888 58.991 58.100 0.006 0.000 1.181 96 Y CB -0.051 38.411 38.460 0.004 0.000 0.989 96 Y HN 0.013 nan 8.280 nan 0.000 0.527 97 R N 0.626 121.225 120.500 0.166 0.000 2.081 97 R HA -0.134 4.212 4.340 0.010 0.000 0.235 97 R C 2.061 178.407 176.300 0.076 0.000 1.131 97 R CA 1.597 57.760 56.100 0.105 0.000 0.960 97 R CB -0.506 29.838 30.300 0.073 0.000 0.856 97 R HN 0.241 nan 8.270 nan 0.000 0.436 98 S N 1.034 116.764 115.700 0.049 0.000 2.370 98 S HA -0.152 4.324 4.470 0.010 0.000 0.226 98 S C 2.033 176.687 174.600 0.089 0.000 1.033 98 S CA 1.718 59.930 58.200 0.020 0.000 1.011 98 S CB -0.181 63.004 63.200 -0.024 0.000 0.852 98 S HN 0.325 nan 8.310 nan 0.000 0.457 99 M N 0.919 120.594 119.600 0.125 0.000 2.080 99 M HA -0.155 4.331 4.480 0.010 0.000 0.260 99 M C 2.442 178.864 176.300 0.202 0.000 1.068 99 M CA 1.669 57.085 55.300 0.193 0.000 1.109 99 M CB -0.492 32.139 32.600 0.052 0.000 1.342 99 M HN 0.394 nan 8.290 nan 0.000 0.405 100 M N -0.737 118.930 119.600 0.111 0.000 2.254 100 M HA -0.117 4.369 4.480 0.010 0.000 0.265 100 M C 1.915 178.314 176.300 0.165 0.000 1.066 100 M CA 1.551 56.928 55.300 0.128 0.000 1.123 100 M CB -0.063 32.592 32.600 0.093 0.000 1.388 100 M HN 0.082 nan 8.290 nan 0.000 0.425 101 S N 0.661 116.454 115.700 0.155 0.000 2.356 101 S HA -0.119 4.357 4.470 0.010 0.000 0.223 101 S C 1.842 176.514 174.600 0.121 0.000 1.032 101 S CA 1.609 59.906 58.200 0.162 0.000 1.005 101 S CB -0.429 62.822 63.200 0.085 0.000 0.867 101 S HN 0.458 nan 8.310 nan 0.000 0.449 102 V N 1.450 121.434 119.914 0.117 0.000 2.261 102 V HA -0.209 3.917 4.120 0.010 0.000 0.246 102 V C 2.554 178.724 176.094 0.127 0.000 1.047 102 V CA 2.073 64.441 62.300 0.113 0.000 1.015 102 V CB -0.738 31.183 31.823 0.163 0.000 0.642 102 V HN 0.394 nan 8.190 nan 0.000 0.446 103 Q N 0.207 120.112 119.800 0.176 0.000 2.061 103 Q HA -0.176 4.169 4.340 0.010 0.000 0.204 103 Q C 2.314 178.367 176.000 0.089 0.000 0.984 103 Q CA 2.569 58.466 55.803 0.157 0.000 0.846 103 Q CB -0.270 28.620 28.738 0.254 0.000 0.902 103 Q HN 0.661 nan 8.270 nan 0.000 0.421 104 S N -0.845 114.892 115.700 0.061 0.000 2.325 104 S HA -0.018 4.458 4.470 0.010 0.000 0.214 104 S C 2.047 176.627 174.600 -0.032 0.000 1.031 104 S CA 1.112 59.287 58.200 -0.042 0.000 0.972 104 S CB -0.303 62.805 63.200 -0.154 0.000 0.908 104 S HN 0.320 nan 8.310 nan 0.000 0.453 105 S N 1.050 116.768 115.700 0.031 0.000 2.439 105 S HA 0.286 4.762 4.470 0.010 0.000 0.224 105 S C 1.564 176.186 174.600 0.036 0.000 1.029 105 S CA 0.395 58.632 58.200 0.062 0.000 0.946 105 S CB -0.088 63.211 63.200 0.164 0.000 0.797 105 S HN 0.284 nan 8.310 nan 0.000 0.504 106 L N 0.392 121.612 121.223 -0.005 0.000 2.554 106 L HA 0.226 4.572 4.340 0.010 0.000 0.225 106 L C 1.282 178.286 176.870 0.224 0.000 1.104 106 L CA 0.240 55.027 54.840 -0.088 0.000 0.866 106 L CB 0.133 41.951 42.059 -0.402 0.000 1.047 106 L HN 0.180 nan 8.230 nan 0.000 0.468 107 V N -1.615 118.398 119.914 0.166 0.000 3.029 107 V HA 0.043 4.168 4.120 0.010 0.000 0.230 107 V C 1.998 178.162 176.094 0.117 0.000 1.254 107 V CA 0.401 62.799 62.300 0.163 0.000 1.276 107 V CB 0.304 32.191 31.823 0.106 0.000 1.080 107 V HN 0.148 nan 8.190 nan 0.000 0.495 108 M N 0.008 119.655 119.600 0.079 0.000 2.132 108 M HA -0.110 4.376 4.480 0.010 0.000 0.263 108 M C 2.206 178.544 176.300 0.064 0.000 1.065 108 M CA 1.530 56.861 55.300 0.052 0.000 1.122 108 M CB -0.344 32.255 32.600 -0.001 0.000 1.365 108 M HN 0.226 nan 8.290 nan 0.000 0.411 109 V N 1.258 121.208 119.914 0.060 0.000 2.255 109 V HA -0.184 3.942 4.120 0.010 0.000 0.247 109 V C -0.590 175.550 176.094 0.077 0.000 1.051 109 V CA 2.158 64.504 62.300 0.077 0.000 1.018 109 V CB -1.918 29.948 31.823 0.071 0.000 0.641 109 V HN 0.289 nan 8.190 nan 0.000 0.445 110 P HA -0.116 nan 4.420 nan 0.000 0.217 110 P C 1.828 179.211 177.300 0.139 0.000 1.150 110 P CA 1.560 64.805 63.100 0.241 0.000 0.832 110 P CB -0.016 32.026 31.700 0.570 0.000 0.787 111 I N -1.553 119.082 120.570 0.108 0.000 2.226 111 I HA -0.229 3.947 4.170 0.010 0.000 0.245 111 I C 2.486 178.610 176.117 0.011 0.000 1.100 111 I CA 1.305 62.639 61.300 0.056 0.000 1.374 111 I CB -0.681 37.352 38.000 0.055 0.000 1.057 111 I HN -0.171 nan 8.210 nan 0.000 0.413 112 F N 1.965 121.828 119.950 -0.144 0.000 2.102 112 F HA -0.201 4.332 4.527 0.010 0.000 0.298 112 F C 2.521 178.199 175.800 -0.203 0.000 1.105 112 F CA 1.681 59.553 58.000 -0.213 0.000 1.239 112 F CB -0.147 38.740 39.000 -0.189 0.000 0.991 112 F HN -0.006 nan 8.300 nan 0.000 0.474 113 E N -0.663 119.327 120.200 -0.351 0.000 2.112 113 E HA -0.092 4.264 4.350 0.010 0.000 0.190 113 E C 1.675 177.981 176.600 -0.489 0.000 0.979 113 E CA 1.111 57.131 56.400 -0.634 0.000 0.814 113 E CB -0.311 28.790 29.700 -0.999 0.000 0.762 113 E HN 0.458 nan 8.360 nan 0.000 0.460 114 F N -0.339 119.622 119.950 0.019 0.000 2.728 114 F HA 0.323 4.856 4.527 0.010 0.000 0.314 114 F C 1.317 177.095 175.800 -0.036 0.000 1.094 114 F CA -0.393 57.636 58.000 0.048 0.000 1.217 114 F CB -0.086 38.966 39.000 0.086 0.000 1.056 114 F HN -0.193 nan 8.300 nan 0.000 0.577 115 G N 0.497 109.334 108.800 0.061 0.000 2.537 115 G HA2 0.396 4.362 3.960 0.010 0.000 0.273 115 G HA3 0.396 4.362 3.960 0.010 0.000 0.273 115 G C 0.106 174.962 174.900 -0.074 0.000 1.189 115 G CA -0.218 44.862 45.100 -0.032 0.000 0.881 115 G HN 0.195 nan 8.290 nan 0.000 0.535 116 S N 0.067 115.702 115.700 -0.109 0.000 2.600 116 S HA 0.089 4.565 4.470 0.010 0.000 0.265 116 S C 0.753 175.364 174.600 0.018 0.000 1.325 116 S CA 0.170 58.337 58.200 -0.056 0.000 1.002 116 S CB 1.059 64.229 63.200 -0.050 0.000 0.921 116 S HN 0.503 nan 8.310 nan 0.000 0.554 117 D N 1.651 122.087 120.400 0.059 0.000 2.133 117 D HA -0.111 4.535 4.640 0.010 0.000 0.192 117 D C 2.201 178.553 176.300 0.086 0.000 1.001 117 D CA 2.162 56.213 54.000 0.085 0.000 0.844 117 D CB -0.763 40.093 40.800 0.094 0.000 0.944 117 D HN 0.708 nan 8.370 nan 0.000 0.447 118 A N 0.354 123.214 122.820 0.067 0.000 1.902 118 A HA -0.261 4.065 4.320 0.010 0.000 0.217 118 A C 2.105 179.730 177.584 0.068 0.000 1.181 118 A CA 1.670 53.743 52.037 0.060 0.000 0.623 118 A CB -0.682 18.347 19.000 0.049 0.000 0.818 118 A HN 0.231 nan 8.150 nan 0.000 0.443 119 Q N -0.387 119.473 119.800 0.099 0.000 2.084 119 Q HA -0.173 4.173 4.340 0.010 0.000 0.202 119 Q C 2.103 178.223 176.000 0.201 0.000 0.978 119 Q CA 1.769 57.700 55.803 0.213 0.000 0.844 119 Q CB -0.171 28.680 28.738 0.188 0.000 0.898 119 Q HN 0.647 nan 8.270 nan 0.000 0.426 120 K N 0.647 121.089 120.400 0.070 0.000 2.057 120 K HA -0.155 4.171 4.320 0.010 0.000 0.206 120 K C 1.934 178.582 176.600 0.081 0.000 1.050 120 K CA 1.262 57.517 56.287 -0.054 0.000 0.935 120 K CB 0.000 32.290 32.500 -0.350 0.000 0.715 120 K HN 0.234 nan 8.250 nan 0.000 0.439 121 E N 0.778 121.076 120.200 0.162 0.000 2.106 121 E HA -0.184 4.172 4.350 0.010 0.000 0.192 121 E C 2.006 178.639 176.600 0.055 0.000 0.984 121 E CA 1.026 57.533 56.400 0.178 0.000 0.806 121 E CB 0.111 29.890 29.700 0.132 0.000 0.750 121 E HN 0.198 nan 8.360 nan 0.000 0.458 122 K N -0.059 120.325 120.400 -0.027 0.000 2.021 122 K HA -0.115 4.211 4.320 0.010 0.000 0.205 122 K C 1.659 178.145 176.600 -0.190 0.000 1.047 122 K CA 1.147 57.316 56.287 -0.197 0.000 0.943 122 K CB 0.040 32.279 32.500 -0.436 0.000 0.725 122 K HN 0.067 nan 8.250 nan 0.000 0.439 123 Y N 0.731 121.137 120.300 0.177 0.000 2.301 123 Y HA 0.058 4.614 4.550 0.010 0.000 0.295 123 Y C 2.008 177.986 175.900 0.131 0.000 1.119 123 Y CA 0.482 58.731 58.100 0.249 0.000 1.162 123 Y CB -0.157 38.436 38.460 0.221 0.000 1.046 123 Y HN -0.052 nan 8.280 nan 0.000 0.538 124 L N 0.066 121.422 121.223 0.222 0.000 2.046 124 L HA -0.148 4.198 4.340 0.010 0.000 0.208 124 L C -0.559 176.366 176.870 0.092 0.000 1.077 124 L CA 1.285 56.211 54.840 0.143 0.000 0.747 124 L CB -1.682 40.434 42.059 0.095 0.000 0.896 124 L HN 0.181 nan 8.230 nan 0.000 0.432 125 P HA -0.154 nan 4.420 nan 0.000 0.217 125 P C 1.308 178.552 177.300 -0.093 0.000 1.150 125 P CA 1.282 64.376 63.100 -0.011 0.000 0.832 125 P CB -0.001 31.680 31.700 -0.033 0.000 0.787 126 K N -0.617 119.671 120.400 -0.187 0.000 2.155 126 K HA 0.013 4.339 4.320 0.010 0.000 0.203 126 K C 2.067 178.618 176.600 -0.082 0.000 1.052 126 K CA 0.974 57.061 56.287 -0.333 0.000 0.948 126 K CB -0.650 31.265 32.500 -0.975 0.000 0.728 126 K HN 0.222 nan 8.250 nan 0.000 0.448 127 L N 0.621 121.886 121.223 0.070 0.000 2.093 127 L HA -0.138 4.208 4.340 0.010 0.000 0.208 127 L C 2.592 179.499 176.870 0.061 0.000 1.085 127 L CA 1.045 55.955 54.840 0.116 0.000 0.755 127 L CB -0.583 41.563 42.059 0.145 0.000 0.904 127 L HN 0.130 nan 8.230 nan 0.000 0.435 128 A N 0.126 122.960 122.820 0.025 0.000 1.933 128 A HA -0.200 4.126 4.320 0.010 0.000 0.218 128 A C 2.388 179.967 177.584 -0.009 0.000 1.175 128 A CA 2.166 54.203 52.037 -0.000 0.000 0.628 128 A CB -0.889 18.102 19.000 -0.015 0.000 0.814 128 A HN 0.516 nan 8.150 nan 0.000 0.444 129 T N -4.514 110.027 114.554 -0.021 0.000 3.088 129 T HA 0.364 4.720 4.350 0.010 0.000 0.259 129 T C 1.506 176.215 174.700 0.016 0.000 1.122 129 T CA 1.139 63.224 62.100 -0.025 0.000 1.095 129 T CB -0.051 68.783 68.868 -0.057 0.000 0.930 129 T HN 1.697 nan 8.240 nan 0.000 0.508 130 G N 1.337 110.171 108.800 0.056 0.000 2.179 130 G HA2 -0.344 3.622 3.960 0.010 0.000 0.260 130 G HA3 -0.344 3.622 3.960 0.010 0.000 0.260 130 G C 0.594 175.552 174.900 0.097 0.000 0.977 130 G CA 0.643 45.820 45.100 0.129 0.000 0.641 130 G HN 0.614 nan 8.290 nan 0.000 0.533 131 E N -1.269 118.948 120.200 0.028 0.000 2.110 131 E HA -0.073 4.283 4.350 0.010 0.000 0.193 131 E C 0.440 177.146 176.600 0.177 0.000 0.988 131 E CA 0.809 57.218 56.400 0.016 0.000 0.804 131 E CB 0.039 29.648 29.700 -0.152 0.000 0.745 131 E HN 0.495 nan 8.360 nan 0.000 0.458 132 W N 0.549 121.842 121.300 -0.011 0.000 2.520 132 W HA 0.482 5.148 4.660 0.010 0.000 0.323 132 W C -0.351 176.091 176.519 -0.129 0.000 1.062 132 W CA -1.102 56.218 57.345 -0.042 0.000 1.215 132 W CB 0.577 30.047 29.460 0.017 0.000 1.340 132 W HN -0.076 nan 8.180 nan 0.000 0.516 133 I N 2.617 123.170 120.570 -0.029 0.000 2.377 133 I HA 0.553 4.729 4.170 0.010 0.000 0.293 133 I C 0.873 176.823 176.117 -0.280 0.000 0.987 133 I CA -0.512 60.577 61.300 -0.351 0.000 1.185 133 I CB 1.291 38.910 38.000 -0.635 0.000 1.341 133 I HN 0.406 nan 8.210 nan 0.000 0.455 134 G N 4.199 112.861 108.800 -0.230 0.000 2.441 134 G HA2 0.658 4.624 3.960 0.010 0.000 0.334 134 G HA3 0.658 4.624 3.960 0.010 0.000 0.334 134 G C -0.878 173.915 174.900 -0.179 0.000 1.161 134 G CA -0.467 44.522 45.100 -0.186 0.000 0.935 134 G HN 0.880 nan 8.290 nan 0.000 0.488 135 C N -1.061 118.124 119.300 -0.192 0.000 3.291 135 C HA 0.866 5.332 4.460 0.010 0.000 0.316 135 C C -1.240 173.843 174.990 0.154 0.000 1.391 135 C CA -1.504 57.501 59.018 -0.022 0.000 1.394 135 C CB 0.970 28.645 27.740 -0.107 0.000 1.744 135 C HN 0.759 nan 8.230 nan 0.000 0.461 136 F N 1.253 121.266 119.950 0.104 0.000 2.553 136 F HA 0.657 5.190 4.527 0.009 0.000 0.335 136 F C 0.208 176.154 175.800 0.244 0.000 1.148 136 F CA -0.038 58.082 58.000 0.199 0.000 0.963 136 F CB 1.412 40.565 39.000 0.255 0.000 1.217 136 F HN 1.104 nan 8.300 nan 0.000 0.441 137 G N 6.610 115.372 108.800 -0.063 0.000 2.655 137 G HA2 0.438 4.404 3.960 0.010 0.000 0.334 137 G HA3 0.438 4.404 3.960 0.010 0.000 0.334 137 G C -0.555 174.309 174.900 -0.060 0.000 1.099 137 G CA -0.251 44.847 45.100 -0.004 0.000 1.075 137 G HN 0.725 nan 8.290 nan 0.000 0.463 138 L N 2.213 123.420 121.223 -0.027 0.000 2.614 138 L HA 0.406 4.752 4.340 0.010 0.000 0.185 138 L C 1.394 178.321 176.870 0.095 0.000 1.098 138 L CA 0.869 55.727 54.840 0.030 0.000 0.852 138 L CB -0.060 41.999 42.059 0.001 0.000 1.213 138 L HN 0.277 nan 8.230 nan 0.000 0.491 139 T N 2.414 117.058 114.554 0.150 0.000 2.902 139 T HA 0.173 4.528 4.350 0.010 0.000 0.301 139 T C -0.198 174.563 174.700 0.101 0.000 1.012 139 T CA 0.132 62.315 62.100 0.139 0.000 1.151 139 T CB 0.144 69.119 68.868 0.178 0.000 0.946 139 T HN 0.259 nan 8.240 nan 0.000 0.542 140 E N 2.701 122.948 120.200 0.079 0.000 2.281 140 E HA 0.369 4.725 4.350 0.010 0.000 0.262 140 E C -2.579 174.053 176.600 0.053 0.000 0.933 140 E CA -2.512 53.916 56.400 0.048 0.000 0.809 140 E CB 0.973 30.691 29.700 0.029 0.000 1.242 140 E HN 0.315 nan 8.360 nan 0.000 0.418 141 P HA -0.025 nan 4.420 nan 0.000 0.267 141 P C -0.522 176.800 177.300 0.035 0.000 1.209 141 P CA 0.092 63.210 63.100 0.029 0.000 0.763 141 P CB -0.045 31.650 31.700 -0.009 0.000 0.816 148 G N 0.390 109.155 108.800 -0.059 0.000 2.484 148 G HA2 -0.042 3.924 3.960 0.010 0.000 0.218 148 G HA3 -0.042 3.924 3.960 0.010 0.000 0.218 148 G C 1.166 176.034 174.900 -0.052 0.000 1.130 148 G CA 1.360 46.418 45.100 -0.070 0.000 0.784 148 G HN 0.419 nan 8.290 nan 0.000 0.543 149 S N 0.517 116.195 115.700 -0.037 0.000 2.562 149 S HA 0.118 4.594 4.470 0.010 0.000 0.221 149 S C 1.210 175.800 174.600 -0.017 0.000 0.975 149 S CA -0.029 58.152 58.200 -0.030 0.000 0.918 149 S CB -0.298 62.889 63.200 -0.022 0.000 0.772 149 S HN 0.659 nan 8.310 nan 0.000 0.531 150 M N -0.145 119.448 119.600 -0.012 0.000 2.248 150 M HA 0.235 4.720 4.480 0.010 0.000 0.337 150 M C 0.438 176.735 176.300 -0.006 0.000 1.121 150 M CA 0.259 55.559 55.300 -0.001 0.000 1.155 150 M CB 0.468 33.075 32.600 0.012 0.000 1.514 150 M HN -0.150 nan 8.290 nan 0.000 0.452 151 V N 0.889 120.799 119.914 -0.006 0.000 3.661 151 V HA 0.044 4.170 4.120 0.010 0.000 0.271 151 V C 0.779 176.861 176.094 -0.019 0.000 1.315 151 V CA 0.399 62.691 62.300 -0.013 0.000 1.072 151 V CB 0.363 32.176 31.823 -0.015 0.000 0.830 151 V HN 1.033 nan 8.190 nan 0.000 0.443 152 T N 2.721 117.264 114.554 -0.017 0.000 2.902 152 T HA 0.228 4.584 4.350 0.010 0.000 0.301 152 T C 0.068 174.745 174.700 -0.038 0.000 1.012 152 T CA 0.625 62.704 62.100 -0.035 0.000 1.151 152 T CB 0.387 69.236 68.868 -0.032 0.000 0.946 152 T HN 0.387 nan 8.240 nan 0.000 0.542 153 R N 1.336 121.797 120.500 -0.066 0.000 2.628 153 R HA 0.641 4.987 4.340 0.010 0.000 0.288 153 R C -1.301 174.929 176.300 -0.118 0.000 0.980 153 R CA -0.695 55.368 56.100 -0.062 0.000 0.891 153 R CB 1.276 31.554 30.300 -0.038 0.000 1.188 153 R HN 0.687 nan 8.270 nan 0.000 0.450 154 A N 3.952 126.699 122.820 -0.122 0.000 2.305 154 A HA 0.546 4.872 4.320 0.010 0.000 0.322 154 A C -0.815 176.767 177.584 -0.003 0.000 1.187 154 A CA -0.692 51.239 52.037 -0.176 0.000 0.825 154 A CB 0.945 19.742 19.000 -0.337 0.000 1.164 154 A HN 0.794 nan 8.150 nan 0.000 0.498 155 R N 1.649 122.163 120.500 0.024 0.000 2.494 155 R HA 0.435 4.781 4.340 0.010 0.000 0.305 155 R C -0.744 175.614 176.300 0.096 0.000 0.959 155 R CA -0.746 55.389 56.100 0.059 0.000 0.864 155 R CB 1.051 31.361 30.300 0.016 0.000 1.159 155 R HN 0.598 nan 8.270 nan 0.000 0.446 156 K N 3.426 123.877 120.400 0.085 0.000 2.379 156 K HA 0.152 4.478 4.320 0.010 0.000 0.284 156 K C -0.717 175.839 176.600 -0.073 0.000 1.044 156 K CA -0.133 56.121 56.287 -0.056 0.000 0.974 156 K CB 0.763 33.241 32.500 -0.037 0.000 0.962 156 K HN 0.414 nan 8.250 nan 0.000 0.474 157 V N 1.579 121.420 119.914 -0.121 0.000 3.141 157 V HA 0.709 4.835 4.120 0.010 0.000 0.312 157 V C -2.605 173.462 176.094 -0.046 0.000 1.157 157 V CA -2.967 59.311 62.300 -0.038 0.000 1.041 157 V CB 1.564 33.413 31.823 0.044 0.000 1.071 157 V HN 0.618 nan 8.190 nan 0.000 0.441 158 P HA 0.297 nan 4.420 nan 0.000 0.260 158 P C 0.919 178.241 177.300 0.037 0.000 1.185 158 P CA 2.047 65.139 63.100 -0.013 0.000 0.763 158 P CB 0.410 32.097 31.700 -0.022 0.000 0.776 159 G N 2.097 110.911 108.800 0.023 0.000 2.176 159 G HA2 -0.014 3.951 3.960 0.010 0.000 0.253 159 G HA3 -0.014 3.951 3.960 0.010 0.000 0.253 159 G C 0.459 175.427 174.900 0.113 0.000 0.979 159 G CA 0.096 45.255 45.100 0.098 0.000 0.641 159 G HN 0.977 nan 8.290 nan 0.000 0.530 160 G N -1.537 107.218 108.800 -0.074 0.000 2.566 160 G HA2 0.573 4.539 3.960 0.010 0.000 0.138 160 G HA3 0.573 4.539 3.960 0.010 0.000 0.138 160 G C -1.342 173.127 174.900 -0.718 0.000 1.133 160 G CA 0.036 44.919 45.100 -0.363 0.000 1.037 160 G HN 0.882 nan 8.290 nan 0.000 0.491 161 Y N -0.438 119.730 120.300 -0.221 0.000 2.553 161 Y HA 0.760 5.316 4.550 0.010 0.000 0.347 161 Y C 0.164 175.938 175.900 -0.210 0.000 1.019 161 Y CA -0.680 57.318 58.100 -0.169 0.000 1.032 161 Y CB 2.600 40.941 38.460 -0.199 0.000 1.284 161 Y HN 0.550 nan 8.280 nan 0.000 0.466 162 S N 2.242 117.952 115.700 0.016 0.000 2.456 162 S HA 0.711 5.187 4.470 0.010 0.000 0.316 162 S C -1.508 173.021 174.600 -0.118 0.000 1.089 162 S CA -0.430 57.761 58.200 -0.016 0.000 1.101 162 S CB 0.168 63.391 63.200 0.038 0.000 0.995 162 S HN 0.486 nan 8.310 nan 0.000 0.468 163 L N 3.902 125.013 121.223 -0.187 0.000 2.317 163 L HA 0.637 4.983 4.340 0.010 0.000 0.281 163 L C -0.073 176.704 176.870 -0.156 0.000 1.024 163 L CA 0.138 54.832 54.840 -0.244 0.000 0.810 163 L CB 1.959 43.797 42.059 -0.368 0.000 1.240 163 L HN 0.607 nan 8.230 nan 0.000 0.427 164 S N 0.929 116.550 115.700 -0.131 0.000 2.547 164 S HA 0.956 5.432 4.470 0.010 0.000 0.281 164 S C -0.182 174.366 174.600 -0.087 0.000 1.118 164 S CA -0.199 57.943 58.200 -0.096 0.000 0.947 164 S CB 1.972 65.131 63.200 -0.069 0.000 1.053 164 S HN 1.031 nan 8.310 nan 0.000 0.482 165 G N 1.119 109.871 108.800 -0.079 0.000 2.352 165 G HA2 0.426 4.392 3.960 0.010 0.000 0.283 165 G HA3 0.426 4.392 3.960 0.010 0.000 0.283 165 G C -1.536 173.326 174.900 -0.063 0.000 1.308 165 G CA -0.394 44.668 45.100 -0.063 0.000 0.892 165 G HN 0.795 nan 8.290 nan 0.000 0.504 166 S N -0.541 115.129 115.700 -0.050 0.000 2.548 166 S HA 0.710 5.186 4.470 0.010 0.000 0.276 166 S C -1.119 173.463 174.600 -0.031 0.000 1.129 166 S CA -0.721 57.450 58.200 -0.049 0.000 0.931 166 S CB 1.372 64.541 63.200 -0.051 0.000 1.068 166 S HN 0.626 nan 8.310 nan 0.000 0.480 167 K N 2.344 122.729 120.400 -0.026 0.000 2.259 167 K HA 0.615 4.941 4.320 0.010 0.000 0.249 167 K C -0.844 175.745 176.600 -0.019 0.000 0.942 167 K CA -0.785 55.505 56.287 0.005 0.000 0.816 167 K CB 1.795 34.317 32.500 0.036 0.000 1.155 167 K HN 0.622 nan 8.250 nan 0.000 0.428 168 M N 0.538 120.136 119.600 -0.004 0.000 2.530 168 M HA 0.337 4.823 4.480 0.010 0.000 0.307 168 M C -1.396 174.920 176.300 0.027 0.000 1.161 168 M CA 0.070 55.299 55.300 -0.118 0.000 0.903 168 M CB 1.119 33.621 32.600 -0.164 0.000 1.711 168 M HN 0.618 nan 8.290 nan 0.000 0.451 169 W N 4.297 125.606 121.300 0.015 0.000 5.324 169 W HA -0.160 4.503 4.660 0.004 0.000 0.404 169 W C -0.945 175.631 176.519 0.094 0.000 1.566 169 W CA -0.315 57.038 57.345 0.012 0.000 0.927 169 W CB -1.586 27.818 29.460 -0.093 0.000 2.757 169 W HN 0.345 nan 8.180 nan 0.000 1.382 170 I N 1.108 121.833 120.570 0.258 0.000 2.306 170 I HA 0.145 4.321 4.170 0.010 0.000 0.288 170 I C 1.173 177.450 176.117 0.267 0.000 1.036 170 I CA -0.561 60.904 61.300 0.275 0.000 1.221 170 I CB 0.062 38.184 38.000 0.204 0.000 1.385 170 I HN -0.137 nan 8.210 nan 0.000 0.472 171 T N 7.250 122.002 114.554 0.330 0.000 2.928 171 T HA 0.077 4.433 4.350 0.010 0.000 0.305 171 T C 0.993 175.812 174.700 0.199 0.000 1.035 171 T CA 0.271 62.536 62.100 0.275 0.000 1.145 171 T CB 0.193 69.229 68.868 0.280 0.000 0.963 171 T HN 0.617 nan 8.240 nan 0.000 0.545 172 N N 0.239 119.041 118.700 0.171 0.000 2.967 172 N HA -0.242 4.504 4.740 0.010 0.000 0.218 172 N C 1.582 177.099 175.510 0.012 0.000 0.870 172 N CA 1.620 54.729 53.050 0.098 0.000 1.030 172 N CB -1.759 36.754 38.487 0.043 0.000 1.027 172 N HN 0.747 nan 8.380 nan 0.000 0.603 173 S N 0.070 115.800 115.700 0.051 0.000 2.370 173 S HA -0.047 4.429 4.470 0.010 0.000 0.226 173 S C -0.894 173.762 174.600 0.093 0.000 1.033 173 S CA 1.523 59.759 58.200 0.059 0.000 1.011 173 S CB -1.013 62.291 63.200 0.173 0.000 0.852 173 S HN 0.267 nan 8.310 nan 0.000 0.457 174 P HA 0.159 nan 4.420 nan 0.000 0.233 174 P C 1.152 178.493 177.300 0.068 0.000 1.167 174 P CA 0.680 63.828 63.100 0.080 0.000 0.770 174 P CB -0.282 31.453 31.700 0.059 0.000 0.837 175 I N -6.374 114.214 120.570 0.030 0.000 4.081 175 I HA 0.468 4.644 4.170 0.010 0.000 0.333 175 I C 0.502 176.560 176.117 -0.098 0.000 1.413 175 I CA -0.758 60.542 61.300 0.000 0.000 1.110 175 I CB 0.075 38.095 38.000 0.033 0.000 1.082 175 I HN -0.299 nan 8.210 nan 0.000 0.402 176 A N 1.464 124.175 122.820 -0.181 0.000 2.388 176 A HA 0.253 4.579 4.320 0.010 0.000 0.257 176 A C 0.521 177.919 177.584 -0.311 0.000 1.095 176 A CA -0.128 51.662 52.037 -0.412 0.000 0.791 176 A CB 0.275 18.757 19.000 -0.863 0.000 1.029 176 A HN 0.387 nan 8.150 nan 0.000 0.489 177 D N 0.383 120.597 120.400 -0.310 0.000 2.324 177 D HA 0.117 4.763 4.640 0.010 0.000 0.212 177 D C -0.163 175.979 176.300 -0.263 0.000 0.984 177 D CA 1.091 54.931 54.000 -0.266 0.000 0.885 177 D CB 0.512 41.074 40.800 -0.397 0.000 0.996 177 D HN 0.251 nan 8.370 nan 0.000 0.505 178 V N 1.281 120.978 119.914 -0.361 0.000 2.588 178 V HA 0.359 4.485 4.120 0.010 0.000 0.304 178 V C -1.001 174.863 176.094 -0.384 0.000 1.042 178 V CA -0.727 61.429 62.300 -0.241 0.000 0.877 178 V CB 1.894 33.615 31.823 -0.170 0.000 0.996 178 V HN -0.103 nan 8.190 nan 0.000 0.425 179 F N 2.998 122.846 119.950 -0.169 0.000 2.477 179 F HA 0.562 5.094 4.527 0.009 0.000 0.335 179 F C -0.033 175.660 175.800 -0.178 0.000 1.130 179 F CA -1.014 56.909 58.000 -0.127 0.000 0.948 179 F CB 2.039 40.968 39.000 -0.119 0.000 1.154 179 F HN 0.171 nan 8.300 nan 0.000 0.439 180 V N 5.060 124.958 119.914 -0.026 0.000 2.334 180 V HA 0.349 4.475 4.120 0.010 0.000 0.267 180 V C -0.242 175.652 176.094 -0.334 0.000 1.040 180 V CA -0.553 61.629 62.300 -0.197 0.000 0.866 180 V CB 1.001 32.767 31.823 -0.094 0.000 1.019 180 V HN 0.502 nan 8.190 nan 0.000 0.468 181 V N 4.699 124.372 119.914 -0.402 0.000 2.495 181 V HA 0.480 4.606 4.120 0.010 0.000 0.298 181 V C -0.799 175.035 176.094 -0.433 0.000 1.031 181 V CA -0.822 61.289 62.300 -0.315 0.000 0.871 181 V CB 1.862 33.605 31.823 -0.133 0.000 0.988 181 V HN 0.884 nan 8.190 nan 0.000 0.432 182 W N 3.389 124.635 121.300 -0.089 0.000 2.433 182 W HA 0.782 5.447 4.660 0.009 0.000 0.315 182 W C 0.152 176.666 176.519 -0.008 0.000 1.087 182 W CA -0.216 57.097 57.345 -0.054 0.000 1.205 182 W CB 1.624 30.996 29.460 -0.147 0.000 1.288 182 W HN 0.708 nan 8.180 nan 0.000 0.504 183 A N 2.745 125.724 122.820 0.266 0.000 2.587 183 A HA 0.665 4.991 4.320 0.010 0.000 0.293 183 A C -1.021 176.655 177.584 0.153 0.000 1.087 183 A CA -1.230 50.890 52.037 0.139 0.000 0.692 183 A CB 1.364 20.357 19.000 -0.012 0.000 1.291 183 A HN 0.554 nan 8.150 nan 0.000 0.407 184 K N 0.278 120.719 120.400 0.069 0.000 2.298 184 K HA 0.444 4.769 4.320 0.010 0.000 0.280 184 K C -1.309 175.329 176.600 0.064 0.000 1.032 184 K CA -0.290 56.030 56.287 0.054 0.000 0.958 184 K CB 1.135 33.646 32.500 0.018 0.000 0.978 184 K HN 0.443 nan 8.250 nan 0.000 0.472 185 L N 2.906 124.174 121.223 0.075 0.000 2.376 185 L HA 0.225 4.571 4.340 0.010 0.000 0.275 185 L C -0.871 176.035 176.870 0.059 0.000 0.987 185 L CA -0.285 54.608 54.840 0.089 0.000 0.828 185 L CB 1.592 43.733 42.059 0.137 0.000 1.249 185 L HN 0.530 nan 8.230 nan 0.000 0.409 186 D N 4.681 125.112 120.400 0.052 0.000 2.352 186 D HA 0.155 4.801 4.640 0.010 0.000 0.245 186 D C -0.985 175.341 176.300 0.044 0.000 1.224 186 D CA 0.129 54.150 54.000 0.035 0.000 0.879 186 D CB 0.756 41.570 40.800 0.024 0.000 1.057 186 D HN 0.495 nan 8.370 nan 0.000 0.491 187 E N 2.977 123.200 120.200 0.037 0.000 2.218 187 E HA 0.148 4.503 4.350 0.010 0.000 0.263 187 E C -0.547 176.068 176.600 0.024 0.000 0.879 187 E CA -0.559 55.864 56.400 0.039 0.000 0.762 187 E CB 1.470 31.199 29.700 0.047 0.000 1.166 187 E HN 0.426 nan 8.360 nan 0.000 0.415 188 D N 2.383 122.796 120.400 0.022 0.000 2.716 188 D HA -0.193 4.453 4.640 0.010 0.000 0.239 188 D C 0.908 177.214 176.300 0.011 0.000 1.125 188 D CA 1.267 55.275 54.000 0.015 0.000 0.681 188 D CB -1.282 39.526 40.800 0.013 0.000 1.070 188 D HN 0.980 nan 8.370 nan 0.000 0.432 189 G N -0.401 108.406 108.800 0.011 0.000 2.196 189 G HA2 -0.410 3.556 3.960 0.010 0.000 0.268 189 G HA3 -0.410 3.556 3.960 0.010 0.000 0.268 189 G C 0.479 175.382 174.900 0.005 0.000 0.975 189 G CA 0.901 46.005 45.100 0.007 0.000 0.648 189 G HN 0.515 nan 8.290 nan 0.000 0.538 190 R N 0.778 121.281 120.500 0.006 0.000 2.295 190 R HA 0.545 4.891 4.340 0.010 0.000 0.324 190 R C -1.140 175.161 176.300 0.002 0.000 0.968 190 R CA -0.991 55.109 56.100 0.001 0.000 0.837 190 R CB 0.821 31.120 30.300 -0.001 0.000 1.133 190 R HN 0.091 nan 8.270 nan 0.000 0.450 191 D N 3.121 123.519 120.400 -0.003 0.000 2.411 191 D HA 0.096 4.742 4.640 0.010 0.000 0.225 191 D C -0.668 175.626 176.300 -0.010 0.000 1.156 191 D CA -0.035 53.964 54.000 -0.002 0.000 0.874 191 D CB 0.671 41.467 40.800 -0.007 0.000 1.034 191 D HN 0.490 nan 8.370 nan 0.000 0.502 192 E N 2.909 123.106 120.200 -0.005 0.000 2.299 192 E HA 0.313 4.669 4.350 0.010 0.000 0.265 192 E C -0.751 175.846 176.600 -0.006 0.000 0.911 192 E CA -0.899 55.489 56.400 -0.021 0.000 0.789 192 E CB 1.178 30.859 29.700 -0.032 0.000 1.246 192 E HN 0.138 nan 8.360 nan 0.000 0.427 193 I N 2.090 122.644 120.570 -0.026 0.000 2.496 193 I HA 0.220 4.396 4.170 0.010 0.000 0.285 193 I C 0.581 176.719 176.117 0.035 0.000 1.080 193 I CA -0.027 61.283 61.300 0.018 0.000 1.404 193 I CB 0.274 38.247 38.000 -0.045 0.000 1.403 193 I HN 0.232 nan 8.210 nan 0.000 0.539 194 R N 3.892 124.442 120.500 0.084 0.000 2.837 194 R HA 0.714 5.060 4.340 0.010 0.000 0.271 194 R C -0.284 175.916 176.300 -0.167 0.000 0.993 194 R CA -1.030 55.005 56.100 -0.108 0.000 0.931 194 R CB 1.795 31.881 30.300 -0.358 0.000 1.206 194 R HN 0.752 nan 8.270 nan 0.000 0.474 195 G N 0.965 109.430 108.800 -0.557 0.000 2.371 195 G HA2 0.670 4.636 3.960 0.010 0.000 0.326 195 G HA3 0.670 4.636 3.960 0.010 0.000 0.326 195 G C -1.169 173.046 174.900 -1.143 0.000 1.127 195 G CA -0.277 44.183 45.100 -1.067 0.000 0.885 195 G HN 0.254 nan 8.290 nan 0.000 0.477 196 F N 0.363 119.956 119.950 -0.595 0.000 2.556 196 F HA 0.483 5.016 4.527 0.010 0.000 0.314 196 F C 0.154 175.721 175.800 -0.389 0.000 1.106 196 F CA -0.792 56.951 58.000 -0.427 0.000 0.911 196 F CB 2.458 41.236 39.000 -0.370 0.000 1.190 196 F HN 0.184 nan 8.300 nan 0.000 0.448 197 I N 4.594 125.068 120.570 -0.161 0.000 2.312 197 I HA 0.351 4.527 4.170 0.010 0.000 0.290 197 I C -0.953 175.089 176.117 -0.125 0.000 1.008 197 I CA -0.422 60.747 61.300 -0.218 0.000 1.226 197 I CB 0.809 38.581 38.000 -0.380 0.000 1.371 197 I HN 0.326 nan 8.210 nan 0.000 0.468 198 L N 6.641 127.816 121.223 -0.080 0.000 2.330 198 L HA 0.518 4.864 4.340 0.010 0.000 0.271 198 L C -0.115 176.771 176.870 0.027 0.000 1.013 198 L CA -0.424 54.380 54.840 -0.060 0.000 0.816 198 L CB 1.416 43.387 42.059 -0.147 0.000 1.287 198 L HN 0.492 nan 8.230 nan 0.000 0.435 199 E N 0.771 120.966 120.200 -0.009 0.000 2.207 199 E HA 0.316 4.671 4.350 0.010 0.000 0.270 199 E C -0.980 175.618 176.600 -0.002 0.000 0.927 199 E CA -1.109 55.294 56.400 0.005 0.000 0.799 199 E CB 1.995 31.660 29.700 -0.058 0.000 1.172 199 E HN 0.313 nan 8.360 nan 0.000 0.404 200 K N 0.635 121.094 120.400 0.097 0.000 2.524 200 K HA -0.033 4.293 4.320 0.010 0.000 0.279 200 K C 0.729 177.313 176.600 -0.027 0.000 0.993 200 K CA 1.454 57.785 56.287 0.073 0.000 1.030 200 K CB 0.062 32.623 32.500 0.101 0.000 0.891 200 K HN 0.802 nan 8.250 nan 0.000 0.488 201 G N 2.619 111.390 108.800 -0.047 0.000 2.213 201 G HA2 -0.291 3.675 3.960 0.010 0.000 0.236 201 G HA3 -0.291 3.675 3.960 0.010 0.000 0.236 201 G C 0.303 175.174 174.900 -0.049 0.000 0.991 201 G CA -0.038 45.039 45.100 -0.039 0.000 0.629 201 G HN 0.825 nan 8.290 nan 0.000 0.517 202 C N 3.758 123.012 119.300 -0.076 0.000 2.523 202 C HA 0.454 4.920 4.460 0.010 0.000 0.406 202 C C 1.105 176.052 174.990 -0.072 0.000 1.449 202 C CA -0.592 58.384 59.018 -0.069 0.000 1.588 202 C CB -0.477 27.192 27.740 -0.118 0.000 2.514 202 C HN 0.401 nan 8.230 nan 0.000 0.606 203 K N 4.796 125.177 120.400 -0.032 0.000 2.401 203 K HA 0.344 4.670 4.320 0.010 0.000 0.278 203 K C 1.201 177.773 176.600 -0.048 0.000 1.018 203 K CA 0.931 57.197 56.287 -0.035 0.000 0.981 203 K CB 0.391 32.880 32.500 -0.018 0.000 0.933 203 K HN 1.347 nan 8.250 nan 0.000 0.477 204 G N 0.985 109.747 108.800 -0.064 0.000 2.175 204 G HA2 -0.255 3.711 3.960 0.010 0.000 0.244 204 G HA3 -0.255 3.711 3.960 0.010 0.000 0.244 204 G C -0.377 174.452 174.900 -0.117 0.000 0.982 204 G CA 0.066 45.121 45.100 -0.076 0.000 0.641 204 G HN 0.464 nan 8.290 nan 0.000 0.527 205 L N 2.371 123.502 121.223 -0.154 0.000 2.296 205 L HA 0.840 5.186 4.340 0.010 0.000 0.286 205 L C 0.231 176.979 176.870 -0.204 0.000 1.023 205 L CA -0.306 54.393 54.840 -0.235 0.000 0.812 205 L CB 1.737 43.575 42.059 -0.368 0.000 1.223 205 L HN 0.749 nan 8.230 nan 0.000 0.421 206 S N 3.489 119.083 115.700 -0.177 0.000 2.599 206 S HA 0.947 5.423 4.470 0.010 0.000 0.287 206 S C -0.565 173.979 174.600 -0.093 0.000 1.105 206 S CA -0.236 57.894 58.200 -0.117 0.000 0.899 206 S CB 1.905 65.060 63.200 -0.076 0.000 1.100 206 S HN 1.156 nan 8.310 nan 0.000 0.482 207 A N 2.031 124.835 122.820 -0.026 0.000 3.370 207 A HA 0.602 4.928 4.320 0.010 0.000 0.295 207 A C -2.879 174.716 177.584 0.017 0.000 1.030 207 A CA -1.272 50.786 52.037 0.035 0.000 0.883 207 A CB 0.126 19.233 19.000 0.179 0.000 1.191 207 A HN 0.637 nan 8.150 nan 0.000 0.507 208 P HA 0.381 nan 4.420 nan 0.000 0.271 208 P C 0.228 177.476 177.300 -0.087 0.000 1.216 208 P CA 0.229 63.305 63.100 -0.040 0.000 0.776 208 P CB 1.265 32.933 31.700 -0.053 0.000 0.881 209 A N 3.760 126.509 122.820 -0.119 0.000 2.351 209 A HA 0.432 4.758 4.320 0.010 0.000 0.257 209 A C 0.240 177.555 177.584 -0.448 0.000 1.087 209 A CA -0.518 51.371 52.037 -0.246 0.000 0.798 209 A CB -0.213 18.639 19.000 -0.247 0.000 1.033 209 A HN 0.526 nan 8.150 nan 0.000 0.488 210 I N 2.721 123.047 120.570 -0.407 0.000 2.339 210 I HA 0.289 4.465 4.170 0.010 0.000 0.290 210 I C -0.191 175.724 176.117 -0.336 0.000 0.994 210 I CA -0.307 60.768 61.300 -0.375 0.000 1.191 210 I CB 0.913 38.711 38.000 -0.337 0.000 1.343 210 I HN 0.651 nan 8.210 nan 0.000 0.458 211 H N 4.065 123.148 119.070 0.021 0.000 2.595 211 H HA 0.440 5.001 4.556 0.008 0.000 0.346 211 H C 0.793 176.152 175.328 0.052 0.000 1.181 211 H CA -0.541 55.529 56.048 0.037 0.000 1.242 211 H CB 1.825 31.600 29.762 0.022 0.000 1.652 211 H HN 0.826 nan 8.280 nan 0.000 0.548 212 G N 1.501 110.403 108.800 0.169 0.000 2.171 212 G HA2 -0.247 3.719 3.960 0.010 0.000 0.238 212 G HA3 -0.247 3.719 3.960 0.010 0.000 0.238 212 G C -0.001 174.956 174.900 0.094 0.000 1.039 212 G CA -0.209 44.952 45.100 0.101 0.000 0.759 212 G HN 0.494 nan 8.290 nan 0.000 0.501 213 K N -0.508 119.946 120.400 0.089 0.000 2.258 213 K HA 0.417 4.742 4.320 0.010 0.000 0.264 213 K C 1.549 178.148 176.600 -0.002 0.000 1.007 213 K CA -0.139 56.195 56.287 0.079 0.000 0.941 213 K CB 1.589 34.141 32.500 0.087 0.000 0.966 213 K HN 0.014 nan 8.250 nan 0.000 0.480 214 V N 1.219 121.138 119.914 0.009 0.000 2.379 214 V HA -0.035 4.091 4.120 0.010 0.000 0.243 214 V C 1.101 177.224 176.094 0.049 0.000 1.035 214 V CA 1.635 63.946 62.300 0.019 0.000 1.035 214 V CB -0.084 31.756 31.823 0.029 0.000 0.673 214 V HN 0.947 nan 8.190 nan 0.000 0.457 215 G N -2.023 106.809 108.800 0.054 0.000 2.685 215 G HA2 0.543 4.509 3.960 0.010 0.000 0.298 215 G HA3 0.543 4.509 3.960 0.010 0.000 0.298 215 G C -0.219 174.742 174.900 0.100 0.000 1.277 215 G CA -0.757 44.426 45.100 0.138 0.000 0.986 215 G HN 0.211 nan 8.290 nan 0.000 0.487 216 L N -1.088 120.237 121.223 0.170 0.000 3.843 216 L HA -0.234 4.112 4.340 0.010 0.000 0.411 216 L C 2.129 179.017 176.870 0.029 0.000 1.205 216 L CA 0.170 55.074 54.840 0.107 0.000 0.945 216 L CB -0.861 41.260 42.059 0.104 0.000 1.929 216 L HN 0.660 nan 8.230 nan 0.000 0.934 217 R N 0.267 120.702 120.500 -0.109 0.000 2.189 217 R HA -0.035 4.310 4.340 0.010 0.000 0.223 217 R C 2.179 178.388 176.300 -0.153 0.000 1.092 217 R CA 1.198 57.119 56.100 -0.297 0.000 0.989 217 R CB -0.095 29.680 30.300 -0.876 0.000 0.876 217 R HN 0.580 nan 8.270 nan 0.000 0.457 218 A N 0.859 123.637 122.820 -0.070 0.000 2.167 218 A HA -0.020 4.306 4.320 0.010 0.000 0.214 218 A C 0.843 178.386 177.584 -0.067 0.000 1.151 218 A CA 0.531 52.499 52.037 -0.115 0.000 0.735 218 A CB 0.005 18.764 19.000 -0.402 0.000 0.802 218 A HN 0.281 nan 8.150 nan 0.000 0.467 219 S N -0.659 115.037 115.700 -0.008 0.000 2.475 219 S HA 0.658 5.134 4.470 0.010 0.000 0.298 219 S C -0.393 174.279 174.600 0.120 0.000 1.119 219 S CA -0.738 57.513 58.200 0.085 0.000 1.085 219 S CB 1.223 64.481 63.200 0.097 0.000 1.028 219 S HN 0.379 nan 8.310 nan 0.000 0.489 220 I N 2.918 123.581 120.570 0.155 0.000 2.428 220 I HA 0.474 4.650 4.170 0.010 0.000 0.289 220 I C -0.688 175.520 176.117 0.152 0.000 1.019 220 I CA 0.306 61.691 61.300 0.142 0.000 1.351 220 I CB 1.116 39.202 38.000 0.143 0.000 1.412 220 I HN 0.814 nan 8.210 nan 0.000 0.513 221 T N 5.130 119.764 114.554 0.134 0.000 2.909 221 T HA 0.784 5.140 4.350 0.010 0.000 0.299 221 T C -0.207 174.528 174.700 0.058 0.000 1.073 221 T CA -0.570 61.628 62.100 0.163 0.000 0.999 221 T CB 1.803 70.842 68.868 0.286 0.000 1.098 221 T HN 0.880 nan 8.240 nan 0.000 0.477 222 G N 0.757 109.581 108.800 0.041 0.000 2.815 222 G HA2 0.684 4.650 3.960 0.010 0.000 0.305 222 G HA3 0.684 4.650 3.960 0.010 0.000 0.305 222 G C -1.612 173.241 174.900 -0.078 0.000 1.277 222 G CA -0.799 44.265 45.100 -0.060 0.000 0.795 222 G HN 0.631 nan 8.290 nan 0.000 0.528 223 E N -1.154 118.993 120.200 -0.089 0.000 2.259 223 E HA 0.657 5.013 4.350 0.010 0.000 0.257 223 E C -0.930 175.670 176.600 0.000 0.000 0.998 223 E CA -0.666 55.685 56.400 -0.080 0.000 0.866 223 E CB 2.525 32.149 29.700 -0.126 0.000 1.220 223 E HN 0.262 nan 8.360 nan 0.000 0.415 224 I N 1.373 121.941 120.570 -0.003 0.000 2.439 224 I HA 0.252 4.428 4.170 0.010 0.000 0.285 224 I C -1.154 174.924 176.117 -0.065 0.000 1.021 224 I CA -0.844 60.448 61.300 -0.012 0.000 1.091 224 I CB 1.753 39.772 38.000 0.031 0.000 1.242 224 I HN 0.127 nan 8.210 nan 0.000 0.439 225 V N 7.461 127.320 119.914 -0.092 0.000 2.384 225 V HA 0.458 4.584 4.120 0.010 0.000 0.287 225 V C -0.141 175.883 176.094 -0.117 0.000 1.020 225 V CA -0.481 61.763 62.300 -0.093 0.000 0.850 225 V CB 1.781 33.555 31.823 -0.081 0.000 0.987 225 V HN 0.474 nan 8.190 nan 0.000 0.436 226 L N 4.356 125.512 121.223 -0.112 0.000 2.319 226 L HA 0.593 4.939 4.340 0.010 0.000 0.281 226 L C -0.787 176.024 176.870 -0.098 0.000 1.005 226 L CA -0.321 54.443 54.840 -0.126 0.000 0.828 226 L CB 1.772 43.744 42.059 -0.146 0.000 1.227 226 L HN 0.552 nan 8.230 nan 0.000 0.415 227 D N 4.873 125.220 120.400 -0.089 0.000 2.446 227 D HA 0.127 4.773 4.640 0.010 0.000 0.251 227 D C 0.004 176.269 176.300 -0.058 0.000 1.137 227 D CA -0.179 53.780 54.000 -0.067 0.000 0.890 227 D CB 0.680 41.445 40.800 -0.058 0.000 1.071 227 D HN 0.420 nan 8.370 nan 0.000 0.528 228 E N 0.985 121.151 120.200 -0.056 0.000 2.228 228 E HA -0.206 4.150 4.350 0.010 0.000 0.213 228 E C -0.630 175.957 176.600 -0.022 0.000 1.282 228 E CA 0.667 57.046 56.400 -0.035 0.000 0.707 228 E CB -1.597 28.091 29.700 -0.021 0.000 1.150 228 E HN 0.539 nan 8.360 nan 0.000 0.362 229 A N 1.123 123.907 122.820 -0.060 0.000 2.451 229 A HA 0.354 4.680 4.320 0.010 0.000 0.266 229 A C -0.036 177.534 177.584 -0.023 0.000 1.119 229 A CA -0.248 51.753 52.037 -0.061 0.000 0.786 229 A CB -0.009 18.908 19.000 -0.138 0.000 1.061 229 A HN 0.279 nan 8.150 nan 0.000 0.503 230 F N 4.017 123.916 119.950 -0.085 0.000 2.427 230 F HA 0.499 5.032 4.527 0.010 0.000 0.352 230 F C -0.301 175.476 175.800 -0.038 0.000 1.100 230 F CA -0.199 57.767 58.000 -0.057 0.000 1.191 230 F CB 1.050 40.024 39.000 -0.044 0.000 1.128 230 F HN 0.285 nan 8.300 nan 0.000 0.533 231 V N 8.212 127.540 119.914 -0.977 0.000 2.443 231 V HA 0.353 4.479 4.120 0.010 0.000 0.293 231 V C -2.160 173.397 176.094 -0.896 0.000 1.021 231 V CA -1.911 59.999 62.300 -0.651 0.000 0.848 231 V CB 1.382 33.047 31.823 -0.263 0.000 0.998 231 V HN 0.653 nan 8.190 nan 0.000 0.424 232 P HA 0.100 nan 4.420 nan 0.000 0.270 232 P C 0.845 178.142 177.300 -0.006 0.000 1.223 232 P CA 0.011 62.975 63.100 -0.227 0.000 0.785 232 P CB 1.099 32.832 31.700 0.056 0.000 0.923 233 E N 1.616 121.851 120.200 0.058 0.000 2.130 233 E HA -0.214 4.142 4.350 0.010 0.000 0.196 233 E C 1.382 178.068 176.600 0.144 0.000 0.998 233 E CA 1.321 57.815 56.400 0.156 0.000 0.806 233 E CB -0.030 29.711 29.700 0.069 0.000 0.738 233 E HN 0.570 nan 8.360 nan 0.000 0.459 234 E N -0.332 119.921 120.200 0.088 0.000 2.516 234 E HA -0.118 4.238 4.350 0.010 0.000 0.199 234 E C 0.493 177.130 176.600 0.061 0.000 1.069 234 E CA 0.531 56.971 56.400 0.067 0.000 0.876 234 E CB -0.290 29.452 29.700 0.068 0.000 0.843 234 E HN 0.114 nan 8.360 nan 0.000 0.530 235 N N 0.482 119.217 118.700 0.058 0.000 2.184 235 N HA 0.235 4.981 4.740 0.010 0.000 0.206 235 N C -0.112 175.357 175.510 -0.067 0.000 1.151 235 N CA -0.206 52.859 53.050 0.024 0.000 0.878 235 N CB 0.876 39.384 38.487 0.034 0.000 1.014 235 N HN 0.204 nan 8.380 nan 0.000 0.512 236 I N 1.442 121.941 120.570 -0.119 0.000 2.474 236 I HA 0.117 4.293 4.170 0.010 0.000 0.287 236 I C -0.363 175.532 176.117 -0.370 0.000 1.048 236 I CA -0.576 60.453 61.300 -0.451 0.000 1.383 236 I CB 0.783 38.429 38.000 -0.589 0.000 1.412 236 I HN -0.107 nan 8.210 nan 0.000 0.531 237 L N 9.834 130.778 121.223 -0.464 0.000 2.500 237 L HA 0.170 4.516 4.340 0.010 0.000 0.272 237 L C -1.372 175.325 176.870 -0.289 0.000 1.149 237 L CA -1.079 53.581 54.840 -0.300 0.000 0.897 237 L CB 0.209 42.126 42.059 -0.237 0.000 1.178 237 L HN 0.551 nan 8.230 nan 0.000 0.473 238 P HA -0.078 nan 4.420 nan 0.000 0.230 238 P C 0.611 177.818 177.300 -0.155 0.000 1.168 238 P CA 1.115 64.030 63.100 -0.308 0.000 0.793 238 P CB 0.220 31.637 31.700 -0.470 0.000 0.851 239 H N -1.223 117.849 119.070 0.003 0.000 2.503 239 H HA 0.474 5.036 4.556 0.010 0.000 0.296 239 H C -0.336 174.992 175.328 -0.001 0.000 1.097 239 H CA -0.572 55.499 56.048 0.039 0.000 1.055 239 H CB 0.697 30.519 29.762 0.100 0.000 1.580 239 H HN -0.123 nan 8.280 nan 0.000 0.546 240 V N 1.084 120.969 119.914 -0.049 0.000 2.924 240 V HA 0.310 4.436 4.120 0.010 0.000 0.300 240 V C -1.746 174.228 176.094 -0.201 0.000 1.227 240 V CA -0.733 61.408 62.300 -0.266 0.000 0.954 240 V CB 2.304 33.619 31.823 -0.848 0.000 1.055 240 V HN 0.230 nan 8.190 nan 0.000 0.429 241 K N 3.965 124.259 120.400 -0.177 0.000 2.469 241 K HA 0.853 5.179 4.320 0.010 0.000 0.254 241 K C 0.068 176.572 176.600 -0.160 0.000 0.939 241 K CA -0.077 56.130 56.287 -0.133 0.000 0.812 241 K CB 2.090 34.538 32.500 -0.087 0.000 1.301 241 K HN 1.544 nan 8.250 nan 0.000 0.433 242 G N 0.817 109.526 108.800 -0.151 0.000 2.632 242 G HA2 -0.281 3.685 3.960 0.010 0.000 0.224 242 G HA3 -0.281 3.685 3.960 0.010 0.000 0.224 242 G C 0.479 175.185 174.900 -0.323 0.000 1.341 242 G CA -0.313 44.670 45.100 -0.195 0.000 0.880 242 G HN 0.506 nan 8.290 nan 0.000 0.566 243 L N 0.421 121.395 121.223 -0.416 0.000 2.201 243 L HA -0.025 4.320 4.340 0.010 0.000 0.212 243 L C 3.077 179.522 176.870 -0.708 0.000 1.105 243 L CA 1.757 56.138 54.840 -0.766 0.000 0.775 243 L CB -0.422 41.030 42.059 -1.011 0.000 0.913 243 L HN 0.707 nan 8.230 nan 0.000 0.440 244 R N 0.681 120.961 120.500 -0.367 0.000 2.133 244 R HA -0.188 4.158 4.340 0.010 0.000 0.247 244 R C 2.118 178.298 176.300 -0.201 0.000 1.151 244 R CA 1.661 57.662 56.100 -0.165 0.000 0.971 244 R CB -0.527 29.712 30.300 -0.101 0.000 0.866 244 R HN 0.369 nan 8.270 nan 0.000 0.447 245 G N 1.231 109.759 108.800 -0.453 0.000 2.604 245 G HA2 -0.210 3.756 3.960 0.010 0.000 0.216 245 G HA3 -0.210 3.756 3.960 0.010 0.000 0.216 245 G C -0.919 173.663 174.900 -0.530 0.000 1.265 245 G CA 0.785 45.531 45.100 -0.590 0.000 0.804 245 G HN 0.397 nan 8.290 nan 0.000 0.579 246 P HA -0.053 nan 4.420 nan 0.000 0.218 246 P C 1.559 178.921 177.300 0.102 0.000 1.149 246 P CA 0.773 63.515 63.100 -0.596 0.000 0.817 246 P CB -0.138 31.121 31.700 -0.735 0.000 0.785 247 F N 0.609 120.488 119.950 -0.118 0.000 2.171 247 F HA -0.094 4.439 4.527 0.009 0.000 0.300 247 F C 2.403 178.244 175.800 0.068 0.000 1.090 247 F CA 0.899 58.894 58.000 -0.009 0.000 1.293 247 F CB -2.066 36.920 39.000 -0.023 0.000 1.013 247 F HN -0.038 nan 8.300 nan 0.000 0.486 248 T N -0.464 114.285 114.554 0.325 0.000 2.720 248 T HA -0.205 4.151 4.350 0.010 0.000 0.268 248 T C 2.236 177.085 174.700 0.249 0.000 1.037 248 T CA 1.712 63.994 62.100 0.304 0.000 1.144 248 T CB -0.766 68.380 68.868 0.464 0.000 0.864 248 T HN 0.302 nan 8.240 nan 0.000 0.444 249 C N 1.051 120.517 119.300 0.276 0.000 2.453 249 C HA 0.080 4.546 4.460 0.010 0.000 0.277 249 C C 2.709 177.747 174.990 0.081 0.000 1.262 249 C CA 0.247 59.377 59.018 0.187 0.000 1.718 249 C CB -1.458 26.424 27.740 0.237 0.000 2.031 249 C HN 0.505 nan 8.230 nan 0.000 0.480 250 L N 1.312 122.594 121.223 0.098 0.000 2.083 250 L HA -0.149 4.197 4.340 0.010 0.000 0.209 250 L C 2.440 179.362 176.870 0.086 0.000 1.083 250 L CA 1.826 56.707 54.840 0.069 0.000 0.752 250 L CB -0.868 41.257 42.059 0.109 0.000 0.899 250 L HN 0.431 nan 8.230 nan 0.000 0.433 251 N N -0.414 118.346 118.700 0.101 0.000 2.104 251 N HA -0.220 4.526 4.740 0.010 0.000 0.190 251 N C 2.047 177.636 175.510 0.132 0.000 1.024 251 N CA 1.583 54.689 53.050 0.093 0.000 0.853 251 N CB -0.038 38.498 38.487 0.082 0.000 1.008 251 N HN 0.140 nan 8.380 nan 0.000 0.424 252 S N -0.842 114.957 115.700 0.165 0.000 2.356 252 S HA -0.030 4.446 4.470 0.010 0.000 0.223 252 S C 1.961 176.758 174.600 0.328 0.000 1.032 252 S CA 1.298 59.654 58.200 0.260 0.000 1.005 252 S CB -0.676 62.671 63.200 0.245 0.000 0.867 252 S HN 0.507 nan 8.310 nan 0.000 0.449 253 A N 1.606 124.550 122.820 0.205 0.000 1.902 253 A HA -0.058 4.268 4.320 0.010 0.000 0.217 253 A C 2.210 179.865 177.584 0.118 0.000 1.181 253 A CA 1.456 53.591 52.037 0.164 0.000 0.623 253 A CB -0.636 18.392 19.000 0.046 0.000 0.818 253 A HN 0.619 nan 8.150 nan 0.000 0.443 254 R N -2.155 118.406 120.500 0.102 0.000 2.127 254 R HA -0.172 4.173 4.340 0.010 0.000 0.238 254 R C 2.110 178.441 176.300 0.051 0.000 1.134 254 R CA 1.680 57.811 56.100 0.053 0.000 0.975 254 R CB -0.529 29.795 30.300 0.040 0.000 0.865 254 R HN 0.752 nan 8.270 nan 0.000 0.447 255 Y N 0.661 120.969 120.300 0.015 0.000 2.145 255 Y HA -0.155 4.401 4.550 0.010 0.000 0.286 255 Y C 2.304 178.213 175.900 0.015 0.000 1.145 255 Y CA 1.734 59.851 58.100 0.029 0.000 1.148 255 Y CB -0.541 37.960 38.460 0.068 0.000 0.981 255 Y HN 0.035 nan 8.280 nan 0.000 0.507 256 G N 0.408 109.107 108.800 -0.169 0.000 2.408 256 G HA2 -0.231 3.734 3.960 0.010 0.000 0.217 256 G HA3 -0.231 3.734 3.960 0.010 0.000 0.217 256 G C 1.647 176.412 174.900 -0.224 0.000 1.150 256 G CA 1.242 46.060 45.100 -0.469 0.000 0.776 256 G HN 0.512 nan 8.290 nan 0.000 0.542 257 I N 1.396 121.894 120.570 -0.120 0.000 2.315 257 I HA -0.138 4.038 4.170 0.010 0.000 0.248 257 I C 3.255 179.310 176.117 -0.104 0.000 1.117 257 I CA 0.795 62.044 61.300 -0.086 0.000 1.404 257 I CB -0.173 37.789 38.000 -0.063 0.000 1.071 257 I HN 0.230 nan 8.210 nan 0.000 0.419 258 A N 0.330 123.059 122.820 -0.152 0.000 1.908 258 A HA -0.237 4.089 4.320 0.010 0.000 0.218 258 A C 1.998 179.438 177.584 -0.240 0.000 1.181 258 A CA 1.574 53.483 52.037 -0.214 0.000 0.627 258 A CB -1.037 17.799 19.000 -0.272 0.000 0.818 258 A HN 0.541 nan 8.150 nan 0.000 0.445 259 W N -0.430 120.653 121.300 -0.362 0.000 2.409 259 W HA 0.098 4.763 4.660 0.009 0.000 0.299 259 W C 2.581 178.983 176.519 -0.196 0.000 1.203 259 W CA 1.120 58.288 57.345 -0.295 0.000 1.298 259 W CB -0.604 28.630 29.460 -0.377 0.000 1.127 259 W HN 0.364 nan 8.180 nan 0.000 0.528 260 G N 0.147 108.980 108.800 0.055 0.000 2.421 260 G HA2 -0.249 3.717 3.960 0.010 0.000 0.216 260 G HA3 -0.249 3.717 3.960 0.010 0.000 0.216 260 G C 1.650 176.550 174.900 0.001 0.000 1.171 260 G CA 1.467 46.581 45.100 0.023 0.000 0.775 260 G HN 0.295 nan 8.290 nan 0.000 0.543 261 A N 0.517 123.316 122.820 -0.035 0.000 1.978 261 A HA 0.062 4.388 4.320 0.010 0.000 0.220 261 A C 2.421 179.965 177.584 -0.067 0.000 1.170 261 A CA 1.325 53.331 52.037 -0.051 0.000 0.636 261 A CB -0.358 18.601 19.000 -0.068 0.000 0.810 261 A HN 0.378 nan 8.150 nan 0.000 0.448 262 L N -0.938 120.241 121.223 -0.074 0.000 2.141 262 L HA -0.075 4.270 4.340 0.010 0.000 0.209 262 L C 2.793 179.637 176.870 -0.043 0.000 1.094 262 L CA 0.847 55.638 54.840 -0.081 0.000 0.763 262 L CB -0.788 41.198 42.059 -0.122 0.000 0.908 262 L HN 0.480 nan 8.230 nan 0.000 0.437 263 G N -0.081 108.716 108.800 -0.005 0.000 2.421 263 G HA2 -0.251 3.714 3.960 0.010 0.000 0.216 263 G HA3 -0.251 3.714 3.960 0.010 0.000 0.216 263 G C 1.794 176.645 174.900 -0.082 0.000 1.171 263 G CA 0.825 45.925 45.100 -0.000 0.000 0.775 263 G HN 0.449 nan 8.290 nan 0.000 0.543 264 A N 1.178 123.934 122.820 -0.107 0.000 1.902 264 A HA 0.270 4.596 4.320 0.010 0.000 0.217 264 A C 2.829 180.210 177.584 -0.337 0.000 1.181 264 A CA 2.252 54.118 52.037 -0.285 0.000 0.623 264 A CB -0.819 18.116 19.000 -0.108 0.000 0.818 264 A HN 0.803 nan 8.150 nan 0.000 0.443 265 A N -0.142 122.573 122.820 -0.175 0.000 1.908 265 A HA -0.213 4.113 4.320 0.010 0.000 0.218 265 A C 1.918 179.445 177.584 -0.095 0.000 1.181 265 A CA 1.783 53.743 52.037 -0.128 0.000 0.627 265 A CB -0.599 18.341 19.000 -0.100 0.000 0.818 265 A HN 0.642 nan 8.150 nan 0.000 0.445 266 E N -0.247 119.892 120.200 -0.101 0.000 2.085 266 E HA -0.135 4.221 4.350 0.010 0.000 0.194 266 E C 2.344 178.709 176.600 -0.392 0.000 0.994 266 E CA 1.353 57.656 56.400 -0.163 0.000 0.801 266 E CB -0.167 29.442 29.700 -0.151 0.000 0.743 266 E HN 0.584 nan 8.360 nan 0.000 0.453 267 S N 0.216 115.746 115.700 -0.284 0.000 2.368 267 S HA -0.180 4.296 4.470 0.010 0.000 0.225 267 S C 2.156 176.668 174.600 -0.148 0.000 1.030 267 S CA 0.952 59.023 58.200 -0.216 0.000 0.999 267 S CB -0.283 62.755 63.200 -0.271 0.000 0.844 267 S HN 0.403 nan 8.310 nan 0.000 0.459 268 C N 0.146 119.335 119.300 -0.186 0.000 2.432 268 C HA -0.079 4.387 4.460 0.010 0.000 0.277 268 C C 2.278 177.309 174.990 0.069 0.000 1.249 268 C CA 0.228 59.209 59.018 -0.061 0.000 1.725 268 C CB -1.443 26.250 27.740 -0.077 0.000 2.028 268 C HN 0.857 nan 8.230 nan 0.000 0.477 269 W N 1.501 122.727 121.300 -0.123 0.000 2.333 269 W HA -0.163 4.503 4.660 0.009 0.000 0.316 269 W C 2.439 179.021 176.519 0.105 0.000 1.215 269 W CA 1.927 59.254 57.345 -0.030 0.000 1.278 269 W CB -1.240 28.191 29.460 -0.047 0.000 1.154 269 W HN 0.539 nan 8.180 nan 0.000 0.486 270 H N -0.876 118.170 119.070 -0.040 0.000 2.387 270 H HA -0.129 4.433 4.556 0.010 0.000 0.299 270 H C 2.282 177.578 175.328 -0.054 0.000 1.090 270 H CA 1.665 57.615 56.048 -0.163 0.000 1.332 270 H CB -0.203 29.494 29.762 -0.109 0.000 1.386 270 H HN 0.149 nan 8.280 nan 0.000 0.516 271 I N 0.757 121.392 120.570 0.109 0.000 2.202 271 I HA -0.241 3.934 4.170 0.010 0.000 0.242 271 I C 2.793 178.951 176.117 0.069 0.000 1.091 271 I CA 0.848 62.190 61.300 0.069 0.000 1.368 271 I CB -0.252 37.766 38.000 0.029 0.000 1.058 271 I HN 0.285 nan 8.210 nan 0.000 0.410 272 A N 0.738 123.597 122.820 0.066 0.000 1.902 272 A HA -0.258 4.068 4.320 0.010 0.000 0.217 272 A C 2.457 180.116 177.584 0.125 0.000 1.181 272 A CA 1.860 53.950 52.037 0.087 0.000 0.623 272 A CB -0.685 18.373 19.000 0.097 0.000 0.818 272 A HN 0.353 nan 8.150 nan 0.000 0.443 273 R N -0.957 119.592 120.500 0.082 0.000 2.080 273 R HA -0.234 4.112 4.340 0.010 0.000 0.236 273 R C 2.413 178.696 176.300 -0.029 0.000 1.137 273 R CA 2.063 58.157 56.100 -0.011 0.000 0.943 273 R CB -0.303 29.888 30.300 -0.183 0.000 0.846 273 R HN 0.522 nan 8.270 nan 0.000 0.431 274 Q N -0.403 119.395 119.800 -0.004 0.000 2.084 274 Q HA -0.210 4.136 4.340 0.010 0.000 0.202 274 Q C 1.750 177.772 176.000 0.037 0.000 0.978 274 Q CA 1.886 57.690 55.803 0.001 0.000 0.844 274 Q CB -0.543 28.209 28.738 0.023 0.000 0.898 274 Q HN 0.527 nan 8.270 nan 0.000 0.426 275 Y N 0.020 120.300 120.300 -0.033 0.000 2.145 275 Y HA -0.201 4.356 4.550 0.011 0.000 0.286 275 Y C 1.939 177.821 175.900 -0.029 0.000 1.145 275 Y CA 2.001 60.084 58.100 -0.028 0.000 1.148 275 Y CB -0.267 38.171 38.460 -0.038 0.000 0.981 275 Y HN 0.105 nan 8.280 nan 0.000 0.507 276 V N -1.627 118.308 119.914 0.034 0.000 2.970 276 V HA -0.159 3.967 4.120 0.010 0.000 0.260 276 V C 1.986 178.017 176.094 -0.105 0.000 1.100 276 V CA 1.565 63.833 62.300 -0.053 0.000 1.122 276 V CB -0.907 30.945 31.823 0.050 0.000 0.721 276 V HN 0.457 nan 8.190 nan 0.000 0.483 277 L N 0.019 121.184 121.223 -0.096 0.000 2.217 277 L HA -0.003 4.343 4.340 0.010 0.000 0.211 277 L C 2.299 179.098 176.870 -0.118 0.000 1.107 277 L CA 1.491 56.271 54.840 -0.100 0.000 0.783 277 L CB -0.454 41.549 42.059 -0.094 0.000 0.919 277 L HN 0.321 nan 8.230 nan 0.000 0.442 278 D N -1.108 119.195 120.400 -0.162 0.000 2.262 278 D HA 0.025 4.671 4.640 0.010 0.000 0.212 278 D C 1.069 177.234 176.300 -0.225 0.000 0.964 278 D CA 0.480 54.380 54.000 -0.167 0.000 0.875 278 D CB 0.306 41.020 40.800 -0.143 0.000 0.996 278 D HN -0.036 nan 8.370 nan 0.000 0.497 279 R N 1.548 121.820 120.500 -0.380 0.000 2.441 279 R HA 0.330 4.676 4.340 0.010 0.000 0.284 279 R C 0.189 176.352 176.300 -0.228 0.000 1.070 279 R CA 0.061 55.933 56.100 -0.380 0.000 1.047 279 R CB 1.134 31.019 30.300 -0.692 0.000 1.016 279 R HN 0.013 nan 8.270 nan 0.000 0.477 280 K N 2.006 122.308 120.400 -0.164 0.000 2.267 280 K HA 0.331 4.657 4.320 0.010 0.000 0.246 280 K C -0.683 175.834 176.600 -0.138 0.000 0.954 280 K CA -0.902 55.314 56.287 -0.118 0.000 0.824 280 K CB 2.079 34.528 32.500 -0.085 0.000 1.167 280 K HN 0.287 nan 8.250 nan 0.000 0.431 281 Q N 1.156 120.873 119.800 -0.138 0.000 2.284 281 Q HA 0.294 4.640 4.340 0.010 0.000 0.269 281 Q C -1.392 174.495 176.000 -0.190 0.000 1.026 281 Q CA -0.404 55.221 55.803 -0.295 0.000 0.831 281 Q CB 0.729 29.266 28.738 -0.336 0.000 1.322 281 Q HN 0.545 nan 8.270 nan 0.000 0.419 282 F N 2.530 122.475 119.950 -0.007 0.000 3.090 282 F HA -0.168 4.365 4.527 0.010 0.000 0.282 282 F C 1.197 176.990 175.800 -0.011 0.000 0.923 282 F CA 1.536 59.532 58.000 -0.007 0.000 0.977 282 F CB -1.854 37.143 39.000 -0.005 0.000 0.954 282 F HN 0.967 nan 8.300 nan 0.000 0.695 283 G N -0.218 108.630 108.800 0.080 0.000 2.153 283 G HA2 -0.321 3.645 3.960 0.010 0.000 0.252 283 G HA3 -0.321 3.645 3.960 0.010 0.000 0.252 283 G C 0.289 175.209 174.900 0.034 0.000 0.994 283 G CA 0.293 45.420 45.100 0.046 0.000 0.698 283 G HN 0.682 nan 8.290 nan 0.000 0.521 284 R N -0.394 120.127 120.500 0.035 0.000 2.771 284 R HA 0.515 4.861 4.340 0.010 0.000 0.274 284 R C -2.857 173.437 176.300 -0.010 0.000 0.987 284 R CA -2.218 53.893 56.100 0.019 0.000 0.908 284 R CB 1.914 32.239 30.300 0.043 0.000 1.213 284 R HN -0.001 nan 8.270 nan 0.000 0.468 285 P HA -0.007 nan 4.420 nan 0.000 0.267 285 P C 0.550 177.828 177.300 -0.038 0.000 1.200 285 P CA 0.089 63.157 63.100 -0.053 0.000 0.772 285 P CB 0.562 32.229 31.700 -0.056 0.000 0.855 286 L N 1.868 123.056 121.223 -0.059 0.000 2.187 286 L HA -0.244 4.102 4.340 0.010 0.000 0.213 286 L C 2.259 179.128 176.870 -0.003 0.000 1.100 286 L CA 1.808 56.635 54.840 -0.023 0.000 0.765 286 L CB -0.877 41.166 42.059 -0.026 0.000 0.904 286 L HN 0.444 nan 8.230 nan 0.000 0.437 287 A N -0.044 122.763 122.820 -0.021 0.000 2.125 287 A HA -0.075 4.251 4.320 0.010 0.000 0.219 287 A C 2.373 179.952 177.584 -0.009 0.000 1.156 287 A CA 1.411 53.438 52.037 -0.016 0.000 0.671 287 A CB -0.470 18.505 19.000 -0.042 0.000 0.794 287 A HN 0.406 nan 8.150 nan 0.000 0.459 288 A N -0.279 122.539 122.820 -0.003 0.000 2.206 288 A HA 0.026 4.352 4.320 0.010 0.000 0.211 288 A C 1.101 178.695 177.584 0.017 0.000 1.158 288 A CA 0.147 52.187 52.037 0.005 0.000 0.761 288 A CB -0.392 18.613 19.000 0.008 0.000 0.801 288 A HN 0.534 nan 8.150 nan 0.000 0.473 289 N N 0.433 119.148 118.700 0.026 0.000 2.488 289 N HA 0.063 4.809 4.740 0.010 0.000 0.274 289 N C 0.565 176.089 175.510 0.024 0.000 1.111 289 N CA -0.040 53.031 53.050 0.035 0.000 0.974 289 N CB 0.757 39.275 38.487 0.051 0.000 1.089 289 N HN 0.435 nan 8.380 nan 0.000 0.465 290 Q N 2.770 122.581 119.800 0.019 0.000 2.124 290 Q HA -0.104 4.242 4.340 0.010 0.000 0.202 290 Q C 1.756 177.765 176.000 0.015 0.000 0.977 290 Q CA 1.354 57.164 55.803 0.013 0.000 0.850 290 Q CB 0.110 28.852 28.738 0.007 0.000 0.901 290 Q HN 0.680 nan 8.270 nan 0.000 0.429 291 L N 0.202 121.438 121.223 0.021 0.000 2.083 291 L HA -0.198 4.148 4.340 0.010 0.000 0.209 291 L C 2.244 179.128 176.870 0.023 0.000 1.083 291 L CA 0.635 55.487 54.840 0.020 0.000 0.752 291 L CB -0.445 41.630 42.059 0.026 0.000 0.899 291 L HN 0.271 nan 8.230 nan 0.000 0.433 292 I N -0.237 120.351 120.570 0.030 0.000 2.202 292 I HA -0.245 3.931 4.170 0.010 0.000 0.242 292 I C 2.595 178.732 176.117 0.033 0.000 1.091 292 I CA 1.514 62.836 61.300 0.036 0.000 1.368 292 I CB -1.034 36.991 38.000 0.041 0.000 1.058 292 I HN 0.418 nan 8.210 nan 0.000 0.410 293 Q N 0.430 120.245 119.800 0.025 0.000 2.124 293 Q HA -0.238 4.108 4.340 0.010 0.000 0.202 293 Q C 2.235 178.248 176.000 0.021 0.000 0.977 293 Q CA 1.366 57.183 55.803 0.024 0.000 0.850 293 Q CB -0.123 28.624 28.738 0.014 0.000 0.901 293 Q HN 0.442 nan 8.270 nan 0.000 0.429 294 K N 1.388 121.795 120.400 0.012 0.000 2.057 294 K HA -0.184 4.142 4.320 0.010 0.000 0.207 294 K C 1.829 178.426 176.600 -0.004 0.000 1.049 294 K CA 1.327 57.615 56.287 0.002 0.000 0.931 294 K CB 0.125 32.624 32.500 -0.002 0.000 0.714 294 K HN 0.011 nan 8.250 nan 0.000 0.440 295 K N 0.534 120.936 120.400 0.003 0.000 2.057 295 K HA -0.123 4.203 4.320 0.010 0.000 0.207 295 K C 2.140 178.734 176.600 -0.009 0.000 1.049 295 K CA 1.538 57.822 56.287 -0.005 0.000 0.931 295 K CB -0.158 32.348 32.500 0.010 0.000 0.714 295 K HN 0.160 nan 8.250 nan 0.000 0.440 296 L N 0.464 121.709 121.223 0.036 0.000 2.083 296 L HA -0.181 4.165 4.340 0.010 0.000 0.209 296 L C 2.591 179.466 176.870 0.009 0.000 1.083 296 L CA 1.021 55.912 54.840 0.085 0.000 0.752 296 L CB -0.610 41.548 42.059 0.165 0.000 0.899 296 L HN 0.220 nan 8.230 nan 0.000 0.433 297 A N -0.048 122.776 122.820 0.006 0.000 1.902 297 A HA -0.228 4.098 4.320 0.010 0.000 0.217 297 A C 1.957 179.489 177.584 -0.086 0.000 1.181 297 A CA 1.979 54.008 52.037 -0.012 0.000 0.623 297 A CB -0.482 18.518 19.000 -0.000 0.000 0.818 297 A HN 0.342 nan 8.150 nan 0.000 0.443 298 D N -0.412 119.931 120.400 -0.094 0.000 2.117 298 D HA -0.119 4.527 4.640 0.010 0.000 0.198 298 D C 2.069 178.242 176.300 -0.212 0.000 0.982 298 D CA 1.349 55.276 54.000 -0.122 0.000 0.828 298 D CB -0.354 40.394 40.800 -0.087 0.000 0.967 298 D HN 0.498 nan 8.370 nan 0.000 0.464 299 M N 0.301 119.726 119.600 -0.290 0.000 2.086 299 M HA -0.204 4.281 4.480 0.010 0.000 0.261 299 M C 2.376 178.202 176.300 -0.790 0.000 1.067 299 M CA 1.395 56.396 55.300 -0.497 0.000 1.116 299 M CB -0.323 31.924 32.600 -0.589 0.000 1.348 299 M HN -0.025 nan 8.290 nan 0.000 0.407 300 Q N -0.113 119.148 119.800 -0.897 0.000 2.050 300 Q HA -0.171 4.175 4.340 0.010 0.000 0.202 300 Q C 1.772 177.539 176.000 -0.388 0.000 0.980 300 Q CA 2.224 57.510 55.803 -0.861 0.000 0.840 300 Q CB -0.019 28.552 28.738 -0.278 0.000 0.898 300 Q HN 0.456 nan 8.270 nan 0.000 0.424 301 T N 1.232 115.644 114.554 -0.237 0.000 2.674 301 T HA -0.137 4.219 4.350 0.010 0.000 0.265 301 T C 1.540 176.146 174.700 -0.157 0.000 1.039 301 T CA 1.419 63.437 62.100 -0.136 0.000 1.150 301 T CB -0.178 68.633 68.868 -0.095 0.000 0.864 301 T HN 0.331 nan 8.240 nan 0.000 0.427 302 E N 0.776 120.861 120.200 -0.192 0.000 2.106 302 E HA 0.011 4.367 4.350 0.010 0.000 0.192 302 E C 2.285 178.777 176.600 -0.180 0.000 0.984 302 E CA 0.661 56.961 56.400 -0.168 0.000 0.806 302 E CB -0.390 29.216 29.700 -0.158 0.000 0.750 302 E HN 0.517 nan 8.360 nan 0.000 0.458 303 I N 1.019 121.449 120.570 -0.233 0.000 2.179 303 I HA -0.246 3.930 4.170 0.010 0.000 0.242 303 I C 2.334 178.366 176.117 -0.142 0.000 1.088 303 I CA 1.306 62.490 61.300 -0.192 0.000 1.357 303 I CB -0.426 37.446 38.000 -0.213 0.000 1.051 303 I HN 0.056 nan 8.210 nan 0.000 0.409 304 T N 1.309 115.786 114.554 -0.130 0.000 2.684 304 T HA -0.145 4.211 4.350 0.010 0.000 0.267 304 T C 1.925 176.575 174.700 -0.083 0.000 1.036 304 T CA 1.354 63.412 62.100 -0.070 0.000 1.148 304 T CB -0.292 68.558 68.868 -0.030 0.000 0.863 304 T HN 0.239 nan 8.240 nan 0.000 0.436 305 L N 0.437 121.602 121.223 -0.096 0.000 2.109 305 L HA 0.076 4.422 4.340 0.010 0.000 0.207 305 L C 3.043 179.834 176.870 -0.131 0.000 1.086 305 L CA 1.132 55.914 54.840 -0.096 0.000 0.760 305 L CB -0.953 41.054 42.059 -0.086 0.000 0.910 305 L HN 0.348 nan 8.230 nan 0.000 0.437 306 G N 0.271 108.977 108.800 -0.156 0.000 2.440 306 G HA2 -0.221 3.745 3.960 0.010 0.000 0.218 306 G HA3 -0.221 3.745 3.960 0.010 0.000 0.218 306 G C 1.641 176.376 174.900 -0.276 0.000 1.154 306 G CA 0.551 45.530 45.100 -0.201 0.000 0.767 306 G HN 0.212 nan 8.290 nan 0.000 0.552 307 L N -0.147 120.923 121.223 -0.255 0.000 2.093 307 L HA -0.074 4.272 4.340 0.010 0.000 0.208 307 L C 3.177 179.874 176.870 -0.289 0.000 1.085 307 L CA 0.754 55.394 54.840 -0.333 0.000 0.755 307 L CB -0.279 41.666 42.059 -0.190 0.000 0.904 307 L HN 0.153 nan 8.230 nan 0.000 0.435 308 Q N -0.164 119.532 119.800 -0.172 0.000 2.124 308 Q HA -0.144 4.202 4.340 0.010 0.000 0.202 308 Q C 2.247 178.166 176.000 -0.135 0.000 0.977 308 Q CA 1.683 57.416 55.803 -0.117 0.000 0.850 308 Q CB -0.626 28.067 28.738 -0.074 0.000 0.901 308 Q HN 0.574 nan 8.270 nan 0.000 0.429 309 G N 0.786 109.481 108.800 -0.175 0.000 2.404 309 G HA2 -0.176 3.790 3.960 0.010 0.000 0.215 309 G HA3 -0.176 3.790 3.960 0.010 0.000 0.215 309 G C 1.584 176.362 174.900 -0.203 0.000 1.174 309 G CA 1.514 46.516 45.100 -0.164 0.000 0.780 309 G HN 0.377 nan 8.290 nan 0.000 0.537 310 V N -0.913 118.765 119.914 -0.392 0.000 2.548 310 V HA 0.046 4.172 4.120 0.010 0.000 0.249 310 V C 2.565 178.497 176.094 -0.270 0.000 1.055 310 V CA 1.430 63.403 62.300 -0.545 0.000 1.065 310 V CB -0.550 30.494 31.823 -1.297 0.000 0.681 310 V HN 0.194 nan 8.190 nan 0.000 0.462 311 L N 0.946 122.030 121.223 -0.233 0.000 2.017 311 L HA -0.019 4.327 4.340 0.010 0.000 0.208 311 L C 2.658 179.624 176.870 0.159 0.000 1.073 311 L CA 2.398 57.335 54.840 0.161 0.000 0.745 311 L CB -0.919 41.209 42.059 0.115 0.000 0.894 311 L HN 0.394 nan 8.230 nan 0.000 0.432 312 R N -0.407 120.124 120.500 0.051 0.000 2.081 312 R HA -0.157 4.189 4.340 0.010 0.000 0.235 312 R C 2.138 178.483 176.300 0.074 0.000 1.131 312 R CA 1.977 58.108 56.100 0.051 0.000 0.960 312 R CB -1.173 29.131 30.300 0.007 0.000 0.856 312 R HN 0.436 nan 8.270 nan 0.000 0.436 313 L N 0.176 121.447 121.223 0.080 0.000 2.012 313 L HA 0.047 4.393 4.340 0.010 0.000 0.210 313 L C 2.078 179.045 176.870 0.162 0.000 1.073 313 L CA 2.484 57.389 54.840 0.108 0.000 0.748 313 L CB -1.323 40.813 42.059 0.129 0.000 0.891 313 L HN 0.311 nan 8.230 nan 0.000 0.431 314 G N -0.645 108.376 108.800 0.368 0.000 2.440 314 G HA2 -0.260 3.706 3.960 0.010 0.000 0.218 314 G HA3 -0.260 3.706 3.960 0.010 0.000 0.218 314 G C 1.668 176.683 174.900 0.192 0.000 1.154 314 G CA 0.634 45.955 45.100 0.369 0.000 0.767 314 G HN 0.320 nan 8.290 nan 0.000 0.552 315 R N -0.166 120.438 120.500 0.174 0.000 2.081 315 R HA 0.059 4.405 4.340 0.010 0.000 0.235 315 R C 2.676 179.017 176.300 0.068 0.000 1.131 315 R CA 1.119 57.287 56.100 0.113 0.000 0.960 315 R CB -0.665 29.692 30.300 0.095 0.000 0.856 315 R HN 0.431 nan 8.270 nan 0.000 0.436 316 M N 0.409 120.036 119.600 0.045 0.000 2.132 316 M HA -0.133 4.353 4.480 0.010 0.000 0.263 316 M C 2.143 178.432 176.300 -0.019 0.000 1.065 316 M CA 1.635 56.942 55.300 0.012 0.000 1.122 316 M CB -0.225 32.375 32.600 0.001 0.000 1.365 316 M HN 0.010 nan 8.290 nan 0.000 0.411 317 K N 0.274 120.628 120.400 -0.077 0.000 2.057 317 K HA -0.159 4.167 4.320 0.010 0.000 0.207 317 K C 1.502 178.107 176.600 0.007 0.000 1.049 317 K CA 1.329 57.503 56.287 -0.187 0.000 0.931 317 K CB -0.193 31.940 32.500 -0.611 0.000 0.714 317 K HN 0.286 nan 8.250 nan 0.000 0.440 318 D N 0.732 121.197 120.400 0.108 0.000 2.178 318 D HA -0.126 4.520 4.640 0.010 0.000 0.202 318 D C 1.448 177.799 176.300 0.086 0.000 0.974 318 D CA 1.117 55.208 54.000 0.152 0.000 0.841 318 D CB 0.061 40.943 40.800 0.136 0.000 0.953 318 D HN 0.319 nan 8.370 nan 0.000 0.478 319 E N -0.432 119.802 120.200 0.056 0.000 2.371 319 E HA 0.126 4.481 4.350 0.010 0.000 0.194 319 E C 1.126 177.746 176.600 0.033 0.000 1.012 319 E CA 0.450 56.874 56.400 0.040 0.000 0.860 319 E CB 0.299 30.017 29.700 0.031 0.000 0.811 319 E HN 0.251 nan 8.360 nan 0.000 0.502 320 G N 1.534 110.351 108.800 0.028 0.000 2.137 320 G HA2 -0.281 3.685 3.960 0.010 0.000 0.237 320 G HA3 -0.281 3.685 3.960 0.010 0.000 0.237 320 G C 0.818 175.723 174.900 0.009 0.000 1.002 320 G CA 0.710 45.822 45.100 0.020 0.000 0.702 320 G HN 0.373 nan 8.290 nan 0.000 0.515 321 T N -3.323 111.232 114.554 0.001 0.000 3.085 321 T HA 0.678 5.034 4.350 0.010 0.000 0.264 321 T C 0.927 175.621 174.700 -0.010 0.000 1.019 321 T CA 1.132 63.232 62.100 0.000 0.000 0.910 321 T CB 0.989 69.861 68.868 0.005 0.000 1.059 321 T HN 1.615 nan 8.240 nan 0.000 0.542 322 A N 1.478 124.282 122.820 -0.027 0.000 2.269 322 A HA 0.837 5.163 4.320 0.010 0.000 0.302 322 A C 0.647 178.211 177.584 -0.033 0.000 1.266 322 A CA -0.636 51.378 52.037 -0.039 0.000 0.894 322 A CB 0.006 18.959 19.000 -0.079 0.000 1.147 322 A HN 0.708 nan 8.150 nan 0.000 0.537 323 A N 2.336 125.146 122.820 -0.017 0.000 2.351 323 A HA 0.455 4.781 4.320 0.010 0.000 0.257 323 A C 1.303 178.882 177.584 -0.010 0.000 1.087 323 A CA -0.185 51.848 52.037 -0.006 0.000 0.798 323 A CB 0.174 19.176 19.000 0.003 0.000 1.033 323 A HN 1.146 nan 8.150 nan 0.000 0.488 324 V N 1.405 121.320 119.914 0.003 0.000 2.469 324 V HA -0.227 3.898 4.120 0.010 0.000 0.251 324 V C 2.256 178.355 176.094 0.008 0.000 1.064 324 V CA 2.566 64.870 62.300 0.006 0.000 1.066 324 V CB -1.113 30.724 31.823 0.024 0.000 0.667 324 V HN 0.984 nan 8.190 nan 0.000 0.461 325 E N 0.078 120.286 120.200 0.014 0.000 2.204 325 E HA -0.158 4.198 4.350 0.010 0.000 0.195 325 E C 1.963 178.563 176.600 0.001 0.000 0.990 325 E CA 1.101 57.512 56.400 0.018 0.000 0.821 325 E CB -0.310 29.402 29.700 0.021 0.000 0.750 325 E HN 0.613 nan 8.360 nan 0.000 0.477 326 I N 0.400 120.964 120.570 -0.009 0.000 2.315 326 I HA -0.246 3.930 4.170 0.010 0.000 0.248 326 I C 1.938 178.037 176.117 -0.030 0.000 1.117 326 I CA 1.121 62.409 61.300 -0.020 0.000 1.404 326 I CB -0.475 37.514 38.000 -0.018 0.000 1.071 326 I HN 0.095 nan 8.210 nan 0.000 0.419 327 T N 0.121 114.662 114.554 -0.021 0.000 2.759 327 T HA -0.157 4.199 4.350 0.010 0.000 0.269 327 T C 2.158 176.786 174.700 -0.120 0.000 1.042 327 T CA 1.715 63.797 62.100 -0.030 0.000 1.140 327 T CB -0.164 68.706 68.868 0.003 0.000 0.864 327 T HN 0.285 nan 8.240 nan 0.000 0.455 328 S N 0.950 116.591 115.700 -0.098 0.000 2.368 328 S HA -0.014 4.462 4.470 0.010 0.000 0.225 328 S C 2.013 176.510 174.600 -0.171 0.000 1.030 328 S CA 0.873 58.975 58.200 -0.163 0.000 0.999 328 S CB -0.401 62.859 63.200 0.100 0.000 0.844 328 S HN 0.437 nan 8.310 nan 0.000 0.459 329 I N 1.112 121.626 120.570 -0.093 0.000 2.127 329 I HA -0.224 3.952 4.170 0.010 0.000 0.241 329 I C 2.332 178.373 176.117 -0.126 0.000 1.075 329 I CA 1.078 62.326 61.300 -0.087 0.000 1.334 329 I CB -0.289 37.673 38.000 -0.063 0.000 1.040 329 I HN 0.293 nan 8.210 nan 0.000 0.405 330 M N 0.157 119.675 119.600 -0.136 0.000 2.236 330 M HA -0.120 4.366 4.480 0.010 0.000 0.266 330 M C 2.254 178.438 176.300 -0.194 0.000 1.070 330 M CA 1.516 56.719 55.300 -0.161 0.000 1.137 330 M CB -1.099 31.410 32.600 -0.151 0.000 1.378 330 M HN 0.061 nan 8.290 nan 0.000 0.426 331 K N 0.804 121.065 120.400 -0.233 0.000 2.026 331 K HA -0.130 4.196 4.320 0.010 0.000 0.208 331 K C 2.128 178.589 176.600 -0.232 0.000 1.048 331 K CA 1.604 57.734 56.287 -0.260 0.000 0.929 331 K CB -0.394 31.881 32.500 -0.376 0.000 0.713 331 K HN 0.217 nan 8.250 nan 0.000 0.439 332 R N 0.092 120.435 120.500 -0.262 0.000 2.081 332 R HA -0.151 4.194 4.340 0.010 0.000 0.235 332 R C 2.077 178.318 176.300 -0.098 0.000 1.131 332 R CA 2.019 58.042 56.100 -0.129 0.000 0.960 332 R CB -0.493 29.763 30.300 -0.075 0.000 0.856 332 R HN 0.348 nan 8.270 nan 0.000 0.436 333 N N -0.298 118.332 118.700 -0.118 0.000 2.080 333 N HA -0.098 4.648 4.740 0.010 0.000 0.189 333 N C 1.582 177.020 175.510 -0.119 0.000 1.036 333 N CA 2.045 55.029 53.050 -0.110 0.000 0.846 333 N CB -0.095 38.321 38.487 -0.119 0.000 1.015 333 N HN 0.078 nan 8.380 nan 0.000 0.423 334 S N -0.757 114.856 115.700 -0.144 0.000 2.356 334 S HA -0.128 4.348 4.470 0.010 0.000 0.223 334 S C 2.244 176.778 174.600 -0.110 0.000 1.032 334 S CA 1.151 59.262 58.200 -0.148 0.000 1.005 334 S CB -0.598 62.492 63.200 -0.183 0.000 0.867 334 S HN 0.535 nan 8.310 nan 0.000 0.449 335 C N 1.214 120.458 119.300 -0.093 0.000 2.429 335 C HA 0.016 4.482 4.460 0.010 0.000 0.277 335 C C 2.929 177.890 174.990 -0.048 0.000 1.262 335 C CA 0.554 59.537 59.018 -0.059 0.000 1.733 335 C CB -1.714 26.005 27.740 -0.036 0.000 2.010 335 C HN 0.736 nan 8.230 nan 0.000 0.483 336 G N 0.396 109.166 108.800 -0.051 0.000 2.404 336 G HA2 -0.167 3.799 3.960 0.010 0.000 0.215 336 G HA3 -0.167 3.799 3.960 0.010 0.000 0.215 336 G C 1.720 176.588 174.900 -0.054 0.000 1.174 336 G CA 0.663 45.737 45.100 -0.043 0.000 0.780 336 G HN 0.426 nan 8.290 nan 0.000 0.537 337 K N 0.946 121.303 120.400 -0.073 0.000 2.103 337 K HA 0.137 4.462 4.320 0.010 0.000 0.204 337 K C 2.854 179.404 176.600 -0.084 0.000 1.052 337 K CA 1.024 57.261 56.287 -0.083 0.000 0.945 337 K CB -0.663 31.776 32.500 -0.103 0.000 0.722 337 K HN 0.258 nan 8.250 nan 0.000 0.443 338 A N 1.588 124.359 122.820 -0.082 0.000 1.877 338 A HA -0.159 4.166 4.320 0.010 0.000 0.216 338 A C 2.206 179.756 177.584 -0.057 0.000 1.186 338 A CA 1.295 53.286 52.037 -0.077 0.000 0.620 338 A CB -0.581 18.375 19.000 -0.073 0.000 0.822 338 A HN 0.212 nan 8.150 nan 0.000 0.443 339 L N 0.160 121.358 121.223 -0.043 0.000 2.046 339 L HA -0.152 4.194 4.340 0.010 0.000 0.208 339 L C 1.628 178.479 176.870 -0.032 0.000 1.077 339 L CA 2.478 57.302 54.840 -0.027 0.000 0.747 339 L CB -0.793 41.257 42.059 -0.016 0.000 0.896 339 L HN 0.338 nan 8.230 nan 0.000 0.432 340 D N -0.244 120.132 120.400 -0.040 0.000 2.123 340 D HA -0.213 4.433 4.640 0.010 0.000 0.196 340 D C 2.324 178.595 176.300 -0.049 0.000 0.992 340 D CA 1.926 55.901 54.000 -0.043 0.000 0.833 340 D CB -0.145 40.625 40.800 -0.050 0.000 0.954 340 D HN 0.441 nan 8.370 nan 0.000 0.455 341 I N 0.925 121.458 120.570 -0.062 0.000 2.252 341 I HA -0.216 3.960 4.170 0.010 0.000 0.245 341 I C 2.451 178.540 176.117 -0.046 0.000 1.102 341 I CA 0.866 62.127 61.300 -0.065 0.000 1.385 341 I CB -0.149 37.797 38.000 -0.089 0.000 1.064 341 I HN -0.081 nan 8.210 nan 0.000 0.414 342 A N 0.900 123.693 122.820 -0.044 0.000 1.902 342 A HA -0.214 4.112 4.320 0.010 0.000 0.217 342 A C 2.379 179.942 177.584 -0.035 0.000 1.181 342 A CA 1.551 53.566 52.037 -0.036 0.000 0.623 342 A CB -0.542 18.446 19.000 -0.020 0.000 0.818 342 A HN 0.319 nan 8.150 nan 0.000 0.443 343 R N -0.686 119.797 120.500 -0.029 0.000 2.075 343 R HA 0.021 4.367 4.340 0.010 0.000 0.232 343 R C 2.073 178.355 176.300 -0.030 0.000 1.126 343 R CA 1.304 57.388 56.100 -0.026 0.000 0.963 343 R CB -0.469 29.820 30.300 -0.018 0.000 0.858 343 R HN 0.492 nan 8.270 nan 0.000 0.435 344 L N 0.154 121.358 121.223 -0.031 0.000 2.017 344 L HA -0.173 4.173 4.340 0.010 0.000 0.208 344 L C 2.683 179.536 176.870 -0.028 0.000 1.073 344 L CA 1.284 56.109 54.840 -0.026 0.000 0.745 344 L CB -0.588 41.455 42.059 -0.027 0.000 0.894 344 L HN 0.267 nan 8.230 nan 0.000 0.432 345 A N 0.190 122.990 122.820 -0.034 0.000 1.883 345 A HA -0.280 4.046 4.320 0.010 0.000 0.217 345 A C 2.315 179.826 177.584 -0.122 0.000 1.186 345 A CA 2.027 54.033 52.037 -0.053 0.000 0.624 345 A CB -0.525 18.449 19.000 -0.042 0.000 0.822 345 A HN 0.318 nan 8.150 nan 0.000 0.444 346 R N 0.511 120.941 120.500 -0.117 0.000 2.081 346 R HA -0.130 4.215 4.340 0.010 0.000 0.235 346 R C 1.081 177.306 176.300 -0.125 0.000 1.131 346 R CA 2.138 58.146 56.100 -0.153 0.000 0.960 346 R CB -0.704 29.546 30.300 -0.083 0.000 0.856 346 R HN 0.470 nan 8.270 nan 0.000 0.436 347 D N -0.415 119.945 120.400 -0.067 0.000 2.312 347 D HA -0.076 4.570 4.640 0.010 0.000 0.211 347 D C 1.560 177.841 176.300 -0.032 0.000 0.964 347 D CA 1.029 55.008 54.000 -0.035 0.000 0.877 347 D CB -0.026 40.766 40.800 -0.013 0.000 0.924 347 D HN 0.368 nan 8.370 nan 0.000 0.515 348 M N -0.165 119.404 119.600 -0.052 0.000 2.447 348 M HA 0.062 4.548 4.480 0.010 0.000 0.264 348 M C 0.595 176.855 176.300 -0.067 0.000 1.095 348 M CA 0.390 55.681 55.300 -0.015 0.000 1.125 348 M CB 0.343 32.953 32.600 0.016 0.000 1.389 348 M HN -0.138 nan 8.290 nan 0.000 0.459 349 L N -0.544 120.506 121.223 -0.288 0.000 2.395 349 L HA 0.289 4.635 4.340 0.010 0.000 0.269 349 L C 1.162 177.943 176.870 -0.150 0.000 1.133 349 L CA -0.328 54.174 54.840 -0.563 0.000 0.812 349 L CB 0.627 42.158 42.059 -0.880 0.000 1.125 349 L HN 0.173 nan 8.230 nan 0.000 0.452 350 G N 0.707 109.522 108.800 0.025 0.000 3.528 350 G HA2 0.311 4.277 3.960 0.010 0.000 0.266 350 G HA3 0.311 4.277 3.960 0.010 0.000 0.266 350 G C 0.433 175.460 174.900 0.212 0.000 1.004 350 G CA 0.399 45.594 45.100 0.158 0.000 0.853 350 G HN 0.798 nan 8.290 nan 0.000 0.501 351 G N 0.342 109.350 108.800 0.346 0.000 2.975 351 G HA2 0.375 4.341 3.960 0.010 0.000 0.159 351 G HA3 0.375 4.341 3.960 0.010 0.000 0.159 351 G C -0.100 174.827 174.900 0.045 0.000 1.525 351 G CA -0.294 44.950 45.100 0.240 0.000 1.075 351 G HN 0.180 nan 8.290 nan 0.000 0.574 352 N N -0.701 117.755 118.700 -0.406 0.000 2.820 352 N HA 0.396 5.142 4.740 0.010 0.000 0.209 352 N C 0.002 175.002 175.510 -0.850 0.000 1.406 352 N CA 0.934 53.631 53.050 -0.588 0.000 0.916 352 N CB 0.158 38.513 38.487 -0.219 0.000 1.532 352 N HN 1.446 nan 8.380 nan 0.000 0.559 358 F N 2.558 122.470 119.950 -0.063 0.000 2.802 358 F HA 0.347 4.879 4.527 0.009 0.000 0.302 358 F C 2.408 178.148 175.800 -0.100 0.000 1.211 358 F CA 0.883 58.835 58.000 -0.080 0.000 1.431 358 F CB 0.026 38.985 39.000 -0.069 0.000 1.114 358 F HN 0.444 nan 8.300 nan 0.000 0.567 359 G N 0.074 108.877 108.800 0.005 0.000 2.507 359 G HA2 -0.269 3.697 3.960 0.010 0.000 0.221 359 G HA3 -0.269 3.697 3.960 0.010 0.000 0.221 359 G C 1.873 176.736 174.900 -0.063 0.000 1.119 359 G CA 1.304 46.360 45.100 -0.072 0.000 0.751 359 G HN 0.288 nan 8.290 nan 0.000 0.574 360 V N 1.398 121.271 119.914 -0.068 0.000 2.332 360 V HA -0.169 3.957 4.120 0.010 0.000 0.248 360 V C 3.321 179.375 176.094 -0.066 0.000 1.055 360 V CA 2.071 64.333 62.300 -0.063 0.000 1.038 360 V CB -0.873 30.827 31.823 -0.205 0.000 0.651 360 V HN 0.506 nan 8.190 nan 0.000 0.450 361 A N -0.038 122.737 122.820 -0.076 0.000 1.940 361 A HA -0.276 4.050 4.320 0.010 0.000 0.219 361 A C 2.391 179.927 177.584 -0.079 0.000 1.176 361 A CA 2.182 54.220 52.037 0.003 0.000 0.631 361 A CB -0.543 18.569 19.000 0.186 0.000 0.814 361 A HN 0.544 nan 8.150 nan 0.000 0.446 362 R N -1.499 118.856 120.500 -0.243 0.000 2.062 362 R HA -0.148 4.198 4.340 0.010 0.000 0.231 362 R C 2.159 178.252 176.300 -0.345 0.000 1.136 362 R CA 1.482 57.249 56.100 -0.555 0.000 0.948 362 R CB -0.489 29.269 30.300 -0.904 0.000 0.845 362 R HN 0.617 nan 8.270 nan 0.000 0.430 363 H N 0.499 119.456 119.070 -0.189 0.000 2.352 363 H HA -0.166 4.395 4.556 0.010 0.000 0.299 363 H C 2.060 177.347 175.328 -0.068 0.000 1.097 363 H CA 1.726 57.709 56.048 -0.110 0.000 1.311 363 H CB -0.206 29.505 29.762 -0.086 0.000 1.377 363 H HN 0.204 nan 8.280 nan 0.000 0.504 364 L N 1.257 122.513 121.223 0.054 0.000 1.994 364 L HA -0.148 4.198 4.340 0.010 0.000 0.208 364 L C 2.683 179.576 176.870 0.037 0.000 1.071 364 L CA 1.650 56.509 54.840 0.031 0.000 0.745 364 L CB -0.938 41.128 42.059 0.012 0.000 0.892 364 L HN 0.175 nan 8.230 nan 0.000 0.431 365 V N -2.285 117.655 119.914 0.043 0.000 2.427 365 V HA -0.170 3.955 4.120 0.010 0.000 0.248 365 V C 2.361 178.510 176.094 0.092 0.000 1.051 365 V CA 1.816 64.164 62.300 0.081 0.000 1.048 365 V CB -1.240 30.670 31.823 0.145 0.000 0.666 365 V HN 0.473 nan 8.190 nan 0.000 0.456 366 N N 1.243 119.994 118.700 0.086 0.000 2.043 366 N HA -0.098 4.648 4.740 0.010 0.000 0.193 366 N C 1.799 177.348 175.510 0.065 0.000 1.037 366 N CA 2.208 55.311 53.050 0.087 0.000 0.851 366 N CB -0.661 37.862 38.487 0.060 0.000 1.027 366 N HN 0.507 nan 8.380 nan 0.000 0.422 367 L N 1.098 122.354 121.223 0.056 0.000 2.201 367 L HA -0.101 4.245 4.340 0.010 0.000 0.212 367 L C 2.063 178.953 176.870 0.034 0.000 1.105 367 L CA 0.934 55.797 54.840 0.038 0.000 0.775 367 L CB -0.278 41.796 42.059 0.025 0.000 0.913 367 L HN 0.219 nan 8.230 nan 0.000 0.440 368 E N -0.522 119.700 120.200 0.036 0.000 2.110 368 E HA -0.181 4.174 4.350 0.010 0.000 0.193 368 E C 2.240 178.860 176.600 0.032 0.000 0.988 368 E CA 1.216 57.633 56.400 0.030 0.000 0.804 368 E CB 0.042 29.758 29.700 0.027 0.000 0.745 368 E HN 0.275 nan 8.360 nan 0.000 0.458 369 V N 0.538 120.479 119.914 0.045 0.000 2.323 369 V HA -0.200 3.926 4.120 0.010 0.000 0.244 369 V C 2.295 178.460 176.094 0.119 0.000 1.041 369 V CA 1.115 63.451 62.300 0.059 0.000 1.025 369 V CB -0.277 31.588 31.823 0.071 0.000 0.656 369 V HN 0.129 nan 8.190 nan 0.000 0.451 370 V N 0.751 120.718 119.914 0.088 0.000 2.332 370 V HA -0.309 3.817 4.120 0.010 0.000 0.248 370 V C 2.305 178.450 176.094 0.085 0.000 1.055 370 V CA 2.575 64.915 62.300 0.067 0.000 1.038 370 V CB -1.009 30.821 31.823 0.012 0.000 0.651 370 V HN 0.627 nan 8.190 nan 0.000 0.450 371 N N -0.473 118.263 118.700 0.060 0.000 2.309 371 N HA -0.131 4.615 4.740 0.010 0.000 0.182 371 N C 1.532 177.085 175.510 0.071 0.000 1.018 371 N CA 1.666 54.748 53.050 0.054 0.000 0.876 371 N CB -0.019 38.486 38.487 0.030 0.000 0.972 371 N HN 0.444 nan 8.380 nan 0.000 0.434 372 T N -1.194 113.403 114.554 0.072 0.000 3.023 372 T HA 0.068 4.423 4.350 0.010 0.000 0.253 372 T C 0.946 175.677 174.700 0.051 0.000 1.038 372 T CA -0.333 61.793 62.100 0.045 0.000 0.962 372 T CB -0.088 68.779 68.868 -0.001 0.000 1.018 372 T HN 0.226 nan 8.240 nan 0.000 0.521 373 Y N 2.845 123.133 120.300 -0.021 0.000 2.114 373 Y HA -0.221 4.336 4.550 0.011 0.000 0.282 373 Y C 2.617 178.525 175.900 0.013 0.000 1.165 373 Y CA 2.436 60.522 58.100 -0.023 0.000 1.148 373 Y CB -0.177 38.289 38.460 0.010 0.000 0.972 373 Y HN 0.340 nan 8.280 nan 0.000 0.504 374 E N -0.180 120.145 120.200 0.208 0.000 2.030 374 E HA 0.334 4.690 4.350 0.010 0.000 0.189 374 E C 1.245 177.885 176.600 0.067 0.000 0.974 374 E CA 0.954 57.441 56.400 0.145 0.000 0.807 374 E CB -0.923 28.878 29.700 0.168 0.000 0.771 374 E HN 0.485 nan 8.360 nan 0.000 0.451 375 G N -1.385 107.454 108.800 0.065 0.000 2.642 375 G HA2 0.419 4.385 3.960 0.010 0.000 0.293 375 G HA3 0.419 4.385 3.960 0.010 0.000 0.293 375 G C 0.612 175.549 174.900 0.061 0.000 1.341 375 G CA 0.613 45.749 45.100 0.059 0.000 0.916 375 G HN 0.465 nan 8.290 nan 0.000 0.474 376 T N -2.640 111.962 114.554 0.080 0.000 3.060 376 T HA 0.202 4.558 4.350 0.010 0.000 0.249 376 T C 0.440 175.224 174.700 0.139 0.000 1.079 376 T CA 0.441 62.590 62.100 0.081 0.000 1.013 376 T CB -0.136 68.770 68.868 0.062 0.000 0.975 376 T HN 0.552 nan 8.240 nan 0.000 0.518 377 H N 0.744 119.829 119.070 0.024 0.000 2.637 377 H HA 0.477 5.039 4.556 0.010 0.000 0.363 377 H C -1.091 174.252 175.328 0.026 0.000 1.131 377 H CA -1.197 54.868 56.048 0.029 0.000 1.183 377 H CB 1.615 31.404 29.762 0.044 0.000 1.637 377 H HN -0.099 nan 8.280 nan 0.000 0.531 378 D N 4.590 124.758 120.400 -0.388 0.000 2.597 378 D HA -0.042 4.603 4.640 0.010 0.000 0.228 378 D C 1.138 177.250 176.300 -0.313 0.000 1.120 378 D CA 0.186 54.026 54.000 -0.266 0.000 1.083 378 D CB -0.482 40.199 40.800 -0.197 0.000 1.116 378 D HN 0.568 nan 8.370 nan 0.000 0.487 379 I N 2.119 122.559 120.570 -0.216 0.000 2.394 379 I HA -0.238 3.938 4.170 0.010 0.000 0.251 379 I C 2.037 178.091 176.117 -0.105 0.000 1.136 379 I CA 1.114 62.349 61.300 -0.109 0.000 1.425 379 I CB -0.048 37.900 38.000 -0.086 0.000 1.079 379 I HN 0.412 nan 8.210 nan 0.000 0.425 380 H N -0.111 118.957 119.070 -0.003 0.000 2.423 380 H HA 0.039 4.601 4.556 0.010 0.000 0.297 380 H C 2.240 177.551 175.328 -0.029 0.000 1.075 380 H CA 1.232 57.276 56.048 -0.007 0.000 1.342 380 H CB -0.382 29.365 29.762 -0.024 0.000 1.395 380 H HN 0.400 nan 8.280 nan 0.000 0.530 381 A N 1.161 123.998 122.820 0.028 0.000 1.933 381 A HA -0.097 4.229 4.320 0.010 0.000 0.218 381 A C 2.625 180.158 177.584 -0.084 0.000 1.175 381 A CA 0.976 52.990 52.037 -0.038 0.000 0.628 381 A CB -0.716 18.236 19.000 -0.081 0.000 0.814 381 A HN 0.278 nan 8.150 nan 0.000 0.444 382 L N -0.802 120.340 121.223 -0.135 0.000 2.179 382 L HA -0.060 4.286 4.340 0.010 0.000 0.208 382 L C 2.381 179.135 176.870 -0.193 0.000 1.096 382 L CA 0.646 55.302 54.840 -0.307 0.000 0.779 382 L CB -0.510 41.186 42.059 -0.605 0.000 0.922 382 L HN 0.344 nan 8.230 nan 0.000 0.443 383 I N 0.179 120.811 120.570 0.103 0.000 2.163 383 I HA -0.334 3.842 4.170 0.010 0.000 0.243 383 I C 2.415 178.576 176.117 0.074 0.000 1.085 383 I CA 1.597 63.016 61.300 0.197 0.000 1.347 383 I CB -0.209 37.901 38.000 0.183 0.000 1.044 383 I HN 0.233 nan 8.210 nan 0.000 0.408 384 L N 0.061 121.304 121.223 0.034 0.000 2.109 384 L HA -0.075 4.271 4.340 0.010 0.000 0.207 384 L C 2.649 179.505 176.870 -0.024 0.000 1.086 384 L CA 1.318 56.162 54.840 0.007 0.000 0.760 384 L CB -1.012 41.048 42.059 0.001 0.000 0.910 384 L HN 0.298 nan 8.230 nan 0.000 0.437 385 G N -0.244 108.520 108.800 -0.060 0.000 2.402 385 G HA2 -0.257 3.708 3.960 0.010 0.000 0.216 385 G HA3 -0.257 3.708 3.960 0.010 0.000 0.216 385 G C 1.733 176.587 174.900 -0.077 0.000 1.162 385 G CA 0.505 45.556 45.100 -0.082 0.000 0.777 385 G HN 0.232 nan 8.290 nan 0.000 0.539 386 R N 0.572 121.021 120.500 -0.086 0.000 2.096 386 R HA 0.005 4.351 4.340 0.010 0.000 0.235 386 R C 2.767 179.065 176.300 -0.003 0.000 1.127 386 R CA 1.481 57.556 56.100 -0.042 0.000 0.968 386 R CB -0.352 29.955 30.300 0.013 0.000 0.861 386 R HN 0.282 nan 8.270 nan 0.000 0.440 387 A N 0.427 123.253 122.820 0.009 0.000 1.969 387 A HA -0.165 4.161 4.320 0.010 0.000 0.218 387 A C 1.965 179.549 177.584 -0.001 0.000 1.169 387 A CA 1.220 53.265 52.037 0.013 0.000 0.635 387 A CB -0.276 18.736 19.000 0.019 0.000 0.810 387 A HN 0.484 nan 8.150 nan 0.000 0.445 388 Q N -1.175 118.618 119.800 -0.012 0.000 2.187 388 Q HA -0.072 4.274 4.340 0.010 0.000 0.199 388 Q C 2.013 178.002 176.000 -0.018 0.000 0.957 388 Q CA 1.690 57.483 55.803 -0.016 0.000 0.857 388 Q CB 0.023 28.747 28.738 -0.023 0.000 0.929 388 Q HN 0.859 nan 8.270 nan 0.000 0.453 389 T N -5.423 109.116 114.554 -0.024 0.000 2.971 389 T HA 0.287 4.643 4.350 0.010 0.000 0.252 389 T C 1.371 176.059 174.700 -0.021 0.000 1.022 389 T CA 0.500 62.584 62.100 -0.026 0.000 0.980 389 T CB 0.844 69.688 68.868 -0.040 0.000 1.044 389 T HN 0.335 nan 8.240 nan 0.000 0.501 390 G N 1.635 110.426 108.800 -0.015 0.000 2.168 390 G HA2 -0.213 3.753 3.960 0.010 0.000 0.263 390 G HA3 -0.213 3.753 3.960 0.010 0.000 0.263 390 G C -0.045 174.846 174.900 -0.015 0.000 0.977 390 G CA 0.400 45.496 45.100 -0.007 0.000 0.659 390 G HN 0.679 nan 8.290 nan 0.000 0.533 391 I N 0.590 121.139 120.570 -0.035 0.000 2.406 391 I HA 0.320 4.496 4.170 0.010 0.000 0.290 391 I C 0.349 176.413 176.117 -0.088 0.000 0.999 391 I CA -0.873 60.395 61.300 -0.054 0.000 1.124 391 I CB 1.854 39.819 38.000 -0.059 0.000 1.289 391 I HN 0.055 nan 8.210 nan 0.000 0.441 392 Q N 5.477 125.221 119.800 -0.093 0.000 2.288 392 Q HA 0.379 4.725 4.340 0.010 0.000 0.258 392 Q C -0.270 175.585 176.000 -0.243 0.000 0.957 392 Q CA -0.078 55.643 55.803 -0.136 0.000 0.919 392 Q CB 1.708 30.396 28.738 -0.084 0.000 1.185 392 Q HN 0.849 nan 8.270 nan 0.000 0.408 393 A N 4.628 127.203 122.820 -0.409 0.000 2.589 393 A HA 0.236 4.561 4.320 0.010 0.000 0.283 393 A C 0.452 177.836 177.584 -0.333 0.000 1.187 393 A CA -0.423 51.411 52.037 -0.337 0.000 0.957 393 A CB -0.015 18.819 19.000 -0.277 0.000 1.175 393 A HN 0.745 nan 8.150 nan 0.000 0.532 394 F N 0.108 119.987 119.950 -0.117 0.000 2.163 394 F HA 0.191 4.723 4.527 0.009 0.000 0.297 394 F C 0.916 176.788 175.800 0.121 0.000 1.094 394 F CA 1.147 59.165 58.000 0.030 0.000 1.290 394 F CB -0.161 38.897 39.000 0.096 0.000 1.017 394 F HN 0.434 nan 8.300 nan 0.000 0.483 395 F N 0.000 120.071 119.950 0.201 0.000 2.286 395 F HA 0.000 4.533 4.527 0.009 0.000 0.279 395 F CA 0.000 58.065 58.000 0.109 0.000 1.383 395 F CB 0.000 39.061 39.000 0.102 0.000 1.145 395 F HN 0.000 nan 8.300 nan 0.000 0.574