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 3kki_1_A DATA FIRST_RESID 4 DATA SEQUENCE PQLPDFIQNK IDHYIENYFD INKNGKHLVL GKQASPDDII LQSNDYLALA DATA SEQUENCE NHPLIKARLA KSLLEEQQSL FMSASFLQND YDKPMIEKRL AKFTGFDECL DATA SEQUENCE LSQSGWNANV GLLQTICQPN TNVYIDFFAH MSLWEGARYA NAQAHPFMHN DATA SEQUENCE NCDHLRMLIQ RHGPGIIVVD SIYSTLGTIA PLAELVNISK EFGCALLVDE DATA SEQUENCE SHSLGTHGPN GAGLLAELGL TREVHFMTAS LAKTFAYRAG AIWCNNEVNR DATA SEQUENCE CVPFISYPAI FSSTLLPYEA AGLETTLEII ESADNRRQHL DRMARKLRIG DATA SEQUENCE LSQLGLTIRS ESQIIGLETG DERNTEKVRD YLESNGVFGS VFCRPATSKN DATA SEQUENCE KNIIRLSLNS DVNDEQIAKI IEVCSDAVNY GDFYFR 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.284 177.300 -0.026 0.000 1.155 4 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 4 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 5 Q N 0.743 120.527 119.800 -0.026 0.000 2.364 5 Q HA 0.363 4.704 4.340 0.001 0.000 0.267 5 Q C -0.348 175.619 176.000 -0.054 0.000 0.999 5 Q CA 0.132 55.915 55.803 -0.034 0.000 0.886 5 Q CB 0.353 29.075 28.738 -0.026 0.000 1.243 5 Q HN 0.433 nan 8.270 nan 0.000 0.415 6 L N 6.421 127.598 121.223 -0.076 0.000 2.426 6 L HA 0.325 4.665 4.340 0.001 0.000 0.271 6 L C -1.700 175.078 176.870 -0.154 0.000 1.169 6 L CA -1.851 52.911 54.840 -0.130 0.000 0.836 6 L CB 0.428 42.395 42.059 -0.154 0.000 1.112 6 L HN 0.682 nan 8.230 nan 0.000 0.465 7 P HA 0.005 nan 4.420 nan 0.000 0.270 7 P C -0.244 176.900 177.300 -0.260 0.000 1.223 7 P CA -0.331 62.649 63.100 -0.200 0.000 0.785 7 P CB 0.755 32.329 31.700 -0.210 0.000 0.923 8 D N 0.837 121.188 120.400 -0.081 0.000 2.133 8 D HA -0.178 4.463 4.640 0.001 0.000 0.195 8 D C 1.660 177.939 176.300 -0.035 0.000 0.997 8 D CA 1.462 55.443 54.000 -0.032 0.000 0.840 8 D CB -0.684 40.143 40.800 0.044 0.000 0.947 8 D HN 0.553 nan 8.370 nan 0.000 0.452 9 F N -0.072 119.873 119.950 -0.010 0.000 2.269 9 F HA 0.003 4.531 4.527 0.002 0.000 0.301 9 F C 1.990 177.780 175.800 -0.017 0.000 1.082 9 F CA 0.637 58.628 58.000 -0.015 0.000 1.360 9 F CB -0.634 38.356 39.000 -0.017 0.000 1.041 9 F HN -0.071 nan 8.300 nan 0.000 0.512 10 I N -0.168 120.020 120.570 -0.635 0.000 2.512 10 I HA -0.103 4.068 4.170 0.001 0.000 0.247 10 I C 2.541 178.541 176.117 -0.194 0.000 1.094 10 I CA 0.730 61.802 61.300 -0.380 0.000 1.427 10 I CB -0.617 37.088 38.000 -0.491 0.000 1.149 10 I HN 0.101 nan 8.210 nan 0.000 0.438 11 Q N 1.573 121.255 119.800 -0.197 0.000 2.112 11 Q HA -0.243 4.098 4.340 0.001 0.000 0.206 11 Q C 1.899 177.877 176.000 -0.038 0.000 0.987 11 Q CA 2.035 57.780 55.803 -0.098 0.000 0.858 11 Q CB -0.231 28.456 28.738 -0.085 0.000 0.905 11 Q HN 0.370 nan 8.270 nan 0.000 0.420 12 N N 0.057 118.742 118.700 -0.024 0.000 2.104 12 N HA -0.172 4.568 4.740 0.001 0.000 0.190 12 N C 1.383 176.920 175.510 0.045 0.000 1.024 12 N CA 1.428 54.490 53.050 0.019 0.000 0.853 12 N CB -0.321 38.179 38.487 0.022 0.000 1.008 12 N HN 0.331 nan 8.380 nan 0.000 0.424 13 K N 0.585 120.997 120.400 0.020 0.000 2.026 13 K HA -0.050 4.271 4.320 0.001 0.000 0.208 13 K C 1.769 178.418 176.600 0.081 0.000 1.048 13 K CA 0.885 57.195 56.287 0.039 0.000 0.929 13 K CB 0.013 32.513 32.500 -0.000 0.000 0.713 13 K HN -0.004 nan 8.250 nan 0.000 0.439 14 I N 2.124 122.709 120.570 0.025 0.000 2.226 14 I HA -0.248 3.923 4.170 0.001 0.000 0.245 14 I C 1.772 177.932 176.117 0.070 0.000 1.100 14 I CA 1.440 62.756 61.300 0.028 0.000 1.374 14 I CB -1.230 36.758 38.000 -0.020 0.000 1.057 14 I HN 0.235 nan 8.210 nan 0.000 0.413 15 D N -0.122 120.314 120.400 0.060 0.000 2.092 15 D HA -0.232 4.409 4.640 0.001 0.000 0.193 15 D C 2.208 178.552 176.300 0.073 0.000 0.994 15 D CA 1.344 55.378 54.000 0.058 0.000 0.828 15 D CB -0.536 40.294 40.800 0.050 0.000 0.963 15 D HN 0.399 nan 8.370 nan 0.000 0.450 16 H N -0.685 118.400 119.070 0.026 0.000 2.353 16 H HA -0.189 4.368 4.556 0.002 0.000 0.300 16 H C 2.108 177.461 175.328 0.042 0.000 1.090 16 H CA 1.423 57.491 56.048 0.033 0.000 1.327 16 H CB -0.333 29.456 29.762 0.046 0.000 1.383 16 H HN 0.217 nan 8.280 nan 0.000 0.508 17 Y N 1.074 121.393 120.300 0.032 0.000 2.114 17 Y HA -0.193 4.358 4.550 0.001 0.000 0.284 17 Y C 2.745 178.510 175.900 -0.225 0.000 1.143 17 Y CA 1.932 59.973 58.100 -0.099 0.000 1.135 17 Y CB -0.553 37.760 38.460 -0.245 0.000 0.980 17 Y HN 0.108 nan 8.280 nan 0.000 0.499 18 I N 0.201 120.650 120.570 -0.203 0.000 2.163 18 I HA -0.327 3.844 4.170 0.001 0.000 0.243 18 I C 2.333 178.331 176.117 -0.199 0.000 1.085 18 I CA 1.829 62.948 61.300 -0.302 0.000 1.347 18 I CB -0.482 37.511 38.000 -0.011 0.000 1.044 18 I HN 0.328 nan 8.210 nan 0.000 0.408 19 E N 0.678 120.788 120.200 -0.151 0.000 2.085 19 E HA -0.211 4.140 4.350 0.001 0.000 0.194 19 E C 1.600 178.071 176.600 -0.214 0.000 0.994 19 E CA 1.224 57.536 56.400 -0.146 0.000 0.801 19 E CB -0.129 29.482 29.700 -0.149 0.000 0.743 19 E HN 0.540 nan 8.360 nan 0.000 0.453 20 N N -1.045 117.464 118.700 -0.317 0.000 2.373 20 N HA -0.010 4.731 4.740 0.001 0.000 0.181 20 N C 0.609 175.797 175.510 -0.536 0.000 1.082 20 N CA 0.555 53.369 53.050 -0.394 0.000 0.885 20 N CB 0.487 38.693 38.487 -0.470 0.000 0.977 20 N HN 0.215 nan 8.380 nan 0.000 0.462 21 Y N -1.763 118.193 120.300 -0.574 0.000 2.452 21 Y HA 0.250 4.801 4.550 0.001 0.000 0.262 21 Y C 1.077 176.877 175.900 -0.168 0.000 1.089 21 Y CA -0.162 57.593 58.100 -0.575 0.000 1.262 21 Y CB 0.358 38.116 38.460 -1.170 0.000 1.236 21 Y HN -0.130 nan 8.280 nan 0.000 0.512 22 F N -0.367 119.523 119.950 -0.100 0.000 2.532 22 F HA 0.121 4.649 4.527 0.002 0.000 0.278 22 F C 1.728 177.490 175.800 -0.063 0.000 0.975 22 F CA 0.106 58.083 58.000 -0.039 0.000 1.292 22 F CB -0.920 38.096 39.000 0.026 0.000 1.112 22 F HN -0.156 nan 8.300 nan 0.000 0.703 23 D N 1.218 121.696 120.400 0.129 0.000 2.178 23 D HA -0.126 4.515 4.640 0.001 0.000 0.201 23 D C 2.233 178.529 176.300 -0.005 0.000 0.980 23 D CA 1.396 55.425 54.000 0.047 0.000 0.842 23 D CB -0.423 40.384 40.800 0.011 0.000 0.948 23 D HN 0.433 nan 8.370 nan 0.000 0.472 24 I N -1.590 118.951 120.570 -0.048 0.000 2.756 24 I HA -0.062 4.109 4.170 0.001 0.000 0.262 24 I C 0.214 176.295 176.117 -0.060 0.000 1.225 24 I CA 0.337 61.593 61.300 -0.074 0.000 1.472 24 I CB -0.233 37.690 38.000 -0.129 0.000 1.094 24 I HN -0.242 nan 8.210 nan 0.000 0.454 25 N N 2.464 121.138 118.700 -0.044 0.000 2.513 25 N HA 0.117 4.858 4.740 0.001 0.000 0.274 25 N C 0.742 176.238 175.510 -0.023 0.000 1.189 25 N CA -0.327 52.699 53.050 -0.041 0.000 0.975 25 N CB 0.956 39.419 38.487 -0.041 0.000 1.157 25 N HN 0.130 nan 8.380 nan 0.000 0.465 26 K N 1.199 121.585 120.400 -0.024 0.000 2.103 26 K HA -0.153 4.168 4.320 0.001 0.000 0.207 26 K C 0.938 177.533 176.600 -0.009 0.000 1.048 26 K CA 1.392 57.670 56.287 -0.014 0.000 0.930 26 K CB -0.232 32.262 32.500 -0.011 0.000 0.716 26 K HN 0.625 nan 8.250 nan 0.000 0.444 27 N N -0.625 118.068 118.700 -0.012 0.000 2.336 27 N HA 0.019 4.760 4.740 0.001 0.000 0.189 27 N C 0.973 176.474 175.510 -0.015 0.000 1.113 27 N CA 0.845 53.888 53.050 -0.012 0.000 0.858 27 N CB 0.227 38.707 38.487 -0.013 0.000 0.970 27 N HN 0.207 nan 8.380 nan 0.000 0.471 28 G N -0.512 108.284 108.800 -0.007 0.000 2.155 28 G HA2 -0.340 3.621 3.960 0.001 0.000 0.257 28 G HA3 -0.340 3.621 3.960 0.001 0.000 0.257 28 G C -0.189 174.702 174.900 -0.015 0.000 0.983 28 G CA 0.764 45.869 45.100 0.007 0.000 0.676 28 G HN 0.544 nan 8.290 nan 0.000 0.528 29 K N -0.514 119.858 120.400 -0.046 0.000 2.258 29 K HA 0.561 4.882 4.320 0.001 0.000 0.236 29 K C 0.456 177.046 176.600 -0.017 0.000 1.008 29 K CA -1.075 55.126 56.287 -0.144 0.000 0.869 29 K CB 0.950 33.381 32.500 -0.115 0.000 1.171 29 K HN 0.237 nan 8.250 nan 0.000 0.447 30 H N 1.256 120.251 119.070 -0.124 0.000 2.948 30 H HA -0.072 4.485 4.556 0.001 0.000 0.351 30 H C 0.979 176.355 175.328 0.079 0.000 1.079 30 H CA 0.351 56.501 56.048 0.171 0.000 1.407 30 H CB 0.894 30.794 29.762 0.230 0.000 1.373 30 H HN 0.456 nan 8.280 nan 0.000 0.605 31 L N 5.667 126.729 121.223 -0.267 0.000 2.129 31 L HA -0.209 4.132 4.340 0.001 0.000 0.212 31 L C 2.572 179.501 176.870 0.099 0.000 1.087 31 L CA 1.886 56.670 54.840 -0.093 0.000 0.757 31 L CB -0.696 41.251 42.059 -0.186 0.000 0.896 31 L HN 0.649 nan 8.230 nan 0.000 0.434 32 V N -3.250 116.868 119.914 0.340 0.000 3.141 32 V HA 0.006 4.127 4.120 0.001 0.000 0.265 32 V C 1.021 177.189 176.094 0.123 0.000 1.126 32 V CA 0.368 62.790 62.300 0.203 0.000 1.141 32 V CB -0.896 31.023 31.823 0.159 0.000 0.743 32 V HN 0.184 nan 8.190 nan 0.000 0.492 33 L N 1.962 123.255 121.223 0.116 0.000 2.264 33 L HA 0.746 5.087 4.340 0.001 0.000 0.287 33 L C 0.925 177.824 176.870 0.049 0.000 1.039 33 L CA 0.146 55.024 54.840 0.064 0.000 0.829 33 L CB 0.705 42.780 42.059 0.026 0.000 1.211 33 L HN 0.292 nan 8.230 nan 0.000 0.427 34 G N 3.330 112.172 108.800 0.069 0.000 2.945 34 G HA2 0.346 4.307 3.960 0.001 0.000 0.156 34 G HA3 0.346 4.307 3.960 0.001 0.000 0.156 34 G C -0.450 174.503 174.900 0.089 0.000 1.375 34 G CA -0.513 44.626 45.100 0.064 0.000 1.039 34 G HN 0.571 nan 8.290 nan 0.000 0.586 35 K N -0.389 120.093 120.400 0.137 0.000 2.098 35 K HA 0.427 4.748 4.320 0.001 0.000 0.244 35 K C -0.268 176.453 176.600 0.201 0.000 1.014 35 K CA -0.576 55.800 56.287 0.148 0.000 0.917 35 K CB 1.265 33.846 32.500 0.136 0.000 1.072 35 K HN 0.389 nan 8.250 nan 0.000 0.477 36 Q N 0.527 120.383 119.800 0.094 0.000 2.304 36 Q HA 0.246 4.587 4.340 0.001 0.000 0.260 36 Q C -0.809 175.141 176.000 -0.083 0.000 0.965 36 Q CA -0.508 55.294 55.803 -0.002 0.000 0.898 36 Q CB 1.144 29.868 28.738 -0.023 0.000 1.196 36 Q HN 0.682 nan 8.270 nan 0.000 0.402 37 A N 3.369 125.958 122.820 -0.385 0.000 2.407 37 A HA 0.387 4.708 4.320 0.001 0.000 0.248 37 A C -0.261 177.141 177.584 -0.304 0.000 1.082 37 A CA -0.313 51.298 52.037 -0.709 0.000 0.785 37 A CB 0.827 19.070 19.000 -1.261 0.000 1.020 37 A HN 0.784 nan 8.150 nan 0.000 0.489 38 S N 1.481 117.061 115.700 -0.200 0.000 2.672 38 S HA 0.440 4.911 4.470 0.001 0.000 0.276 38 S C -1.734 172.806 174.600 -0.101 0.000 1.207 38 S CA -0.844 57.297 58.200 -0.099 0.000 1.002 38 S CB 0.979 64.160 63.200 -0.032 0.000 0.998 38 S HN 0.595 nan 8.310 nan 0.000 0.542 39 P HA 0.019 nan 4.420 nan 0.000 0.222 39 P C 0.896 178.178 177.300 -0.030 0.000 1.147 39 P CA 1.290 64.361 63.100 -0.049 0.000 0.790 39 P CB -0.244 31.436 31.700 -0.033 0.000 0.780 40 D N -1.052 119.337 120.400 -0.017 0.000 2.289 40 D HA -0.059 4.582 4.640 0.001 0.000 0.207 40 D C 0.729 177.042 176.300 0.020 0.000 0.966 40 D CA 0.370 54.372 54.000 0.004 0.000 0.868 40 D CB -0.514 40.292 40.800 0.011 0.000 0.943 40 D HN 0.151 nan 8.370 nan 0.000 0.514 41 D N -0.680 119.729 120.400 0.016 0.000 2.368 41 D HA 0.271 4.912 4.640 0.001 0.000 0.240 41 D C 0.243 176.589 176.300 0.076 0.000 1.169 41 D CA -0.170 53.876 54.000 0.076 0.000 0.906 41 D CB 1.388 42.235 40.800 0.078 0.000 1.187 41 D HN 0.334 nan 8.370 nan 0.000 0.435 42 I N 2.155 122.815 120.570 0.148 0.000 2.301 42 I HA 0.116 4.287 4.170 0.001 0.000 0.292 42 I C -0.121 176.100 176.117 0.174 0.000 1.046 42 I CA -0.511 60.866 61.300 0.128 0.000 1.282 42 I CB 0.595 38.664 38.000 0.115 0.000 1.409 42 I HN -0.021 nan 8.210 nan 0.000 0.484 43 I N 8.093 128.729 120.570 0.110 0.000 2.321 43 I HA 0.284 4.455 4.170 0.001 0.000 0.291 43 I C 0.085 176.275 176.117 0.121 0.000 0.998 43 I CA -0.444 60.925 61.300 0.114 0.000 1.227 43 I CB 1.246 39.259 38.000 0.020 0.000 1.368 43 I HN 0.542 nan 8.210 nan 0.000 0.466 44 L N 6.365 127.680 121.223 0.154 0.000 2.960 44 L HA 0.347 4.688 4.340 0.001 0.000 0.274 44 L C 0.865 177.828 176.870 0.154 0.000 1.327 44 L CA 0.166 55.092 54.840 0.143 0.000 0.860 44 L CB 0.286 42.426 42.059 0.135 0.000 1.239 44 L HN 0.615 nan 8.230 nan 0.000 0.551 45 Q N -0.999 118.885 119.800 0.140 0.000 2.369 45 Q HA 0.170 4.511 4.340 0.001 0.000 0.254 45 Q C 0.831 176.903 176.000 0.120 0.000 0.858 45 Q CA -0.056 55.836 55.803 0.147 0.000 0.961 45 Q CB 1.310 30.129 28.738 0.136 0.000 1.119 45 Q HN 0.365 nan 8.270 nan 0.000 0.538 46 S N 0.902 116.648 115.700 0.077 0.000 2.565 46 S HA 0.145 4.616 4.470 0.001 0.000 0.274 46 S C 0.637 175.204 174.600 -0.054 0.000 1.309 46 S CA -0.481 57.733 58.200 0.024 0.000 1.043 46 S CB 0.474 63.680 63.200 0.010 0.000 0.939 46 S HN 0.216 nan 8.310 nan 0.000 0.504 47 N N 2.686 121.303 118.700 -0.138 0.000 2.461 47 N HA -0.024 4.717 4.740 0.001 0.000 0.188 47 N C -0.306 174.780 175.510 -0.706 0.000 1.134 47 N CA 0.213 52.980 53.050 -0.472 0.000 0.878 47 N CB -0.113 38.242 38.487 -0.220 0.000 0.972 47 N HN 0.645 nan 8.380 nan 0.000 0.456 48 D N 0.193 120.410 120.400 -0.305 0.000 2.545 48 D HA -0.015 4.626 4.640 0.001 0.000 0.227 48 D C 0.762 177.025 176.300 -0.062 0.000 1.150 48 D CA -0.251 53.661 54.000 -0.147 0.000 1.046 48 D CB -0.418 40.361 40.800 -0.035 0.000 1.098 48 D HN 0.192 nan 8.370 nan 0.000 0.502 49 Y N 1.045 121.406 120.300 0.102 0.000 2.274 49 Y HA -0.079 4.472 4.550 0.001 0.000 0.290 49 Y C 1.734 177.680 175.900 0.077 0.000 1.145 49 Y CA 0.467 58.626 58.100 0.098 0.000 1.203 49 Y CB 0.186 38.716 38.460 0.117 0.000 0.984 49 Y HN 0.308 nan 8.280 nan 0.000 0.533 50 L N -0.294 121.046 121.223 0.194 0.000 2.741 50 L HA 0.373 4.714 4.340 0.001 0.000 0.237 50 L C 0.919 177.847 176.870 0.098 0.000 1.178 50 L CA -0.068 54.848 54.840 0.127 0.000 0.973 50 L CB -0.263 41.844 42.059 0.081 0.000 1.255 50 L HN 0.170 nan 8.230 nan 0.000 0.498 51 A N 0.732 123.608 122.820 0.094 0.000 2.610 51 A HA -0.201 4.120 4.320 0.001 0.000 0.299 51 A C 0.861 178.493 177.584 0.080 0.000 1.487 51 A CA 0.768 52.850 52.037 0.076 0.000 0.743 51 A CB -1.926 17.117 19.000 0.073 0.000 1.070 51 A HN 0.493 nan 8.150 nan 0.000 0.439 52 L N -1.341 119.928 121.223 0.078 0.000 2.640 52 L HA 0.205 4.545 4.340 0.001 0.000 0.230 52 L C 2.487 179.422 176.870 0.108 0.000 1.123 52 L CA 0.602 55.505 54.840 0.105 0.000 0.900 52 L CB -0.237 41.848 42.059 0.043 0.000 1.146 52 L HN 0.678 nan 8.230 nan 0.000 0.484 53 A N 0.687 123.554 122.820 0.078 0.000 1.978 53 A HA -0.225 4.096 4.320 0.001 0.000 0.220 53 A C 1.785 179.416 177.584 0.079 0.000 1.170 53 A CA 2.028 54.109 52.037 0.073 0.000 0.636 53 A CB -0.408 18.621 19.000 0.047 0.000 0.810 53 A HN 0.435 nan 8.150 nan 0.000 0.448 54 N N -0.891 117.853 118.700 0.072 0.000 2.275 54 N HA 0.025 4.766 4.740 0.001 0.000 0.236 54 N C -0.104 175.443 175.510 0.062 0.000 1.154 54 N CA -0.311 52.772 53.050 0.055 0.000 0.866 54 N CB -0.295 38.206 38.487 0.023 0.000 1.093 54 N HN 0.456 nan 8.380 nan 0.000 0.515 55 H N 1.653 120.733 119.070 0.017 0.000 3.046 55 H HA 0.066 4.623 4.556 0.002 0.000 0.303 55 H C -1.481 173.855 175.328 0.012 0.000 1.002 55 H CA -0.981 55.073 56.048 0.011 0.000 1.460 55 H CB 1.358 31.123 29.762 0.005 0.000 1.493 55 H HN 0.226 nan 8.280 nan 0.000 0.559 56 P HA -0.155 nan 4.420 nan 0.000 0.218 56 P C 1.755 179.148 177.300 0.156 0.000 1.148 56 P CA 0.876 64.006 63.100 0.050 0.000 0.822 56 P CB 0.475 32.149 31.700 -0.043 0.000 0.784 57 L N -1.188 120.246 121.223 0.351 0.000 2.072 57 L HA -0.067 4.274 4.340 0.001 0.000 0.205 57 L C 2.774 179.709 176.870 0.108 0.000 1.079 57 L CA 0.996 55.962 54.840 0.210 0.000 0.752 57 L CB -0.633 41.545 42.059 0.197 0.000 0.906 57 L HN -0.146 nan 8.230 nan 0.000 0.436 58 I N -0.070 120.562 120.570 0.104 0.000 2.179 58 I HA -0.310 3.861 4.170 0.001 0.000 0.242 58 I C 2.496 178.658 176.117 0.074 0.000 1.088 58 I CA 1.433 62.755 61.300 0.037 0.000 1.357 58 I CB -0.291 37.722 38.000 0.021 0.000 1.051 58 I HN 0.175 nan 8.210 nan 0.000 0.409 59 K N 0.963 121.424 120.400 0.101 0.000 2.063 59 K HA -0.182 4.138 4.320 0.001 0.000 0.208 59 K C 2.263 178.902 176.600 0.066 0.000 1.048 59 K CA 1.677 58.016 56.287 0.087 0.000 0.928 59 K CB -0.334 32.213 32.500 0.078 0.000 0.713 59 K HN 0.338 nan 8.250 nan 0.000 0.442 60 A N 1.305 124.162 122.820 0.061 0.000 1.902 60 A HA -0.191 4.130 4.320 0.001 0.000 0.217 60 A C 2.101 179.707 177.584 0.036 0.000 1.181 60 A CA 1.707 53.770 52.037 0.043 0.000 0.623 60 A CB -0.414 18.611 19.000 0.042 0.000 0.818 60 A HN 0.167 nan 8.150 nan 0.000 0.443 61 R N -0.172 120.351 120.500 0.038 0.000 2.075 61 R HA 0.034 4.375 4.340 0.001 0.000 0.232 61 R C 1.915 178.242 176.300 0.043 0.000 1.126 61 R CA 1.475 57.593 56.100 0.029 0.000 0.963 61 R CB -0.678 29.630 30.300 0.013 0.000 0.858 61 R HN 0.498 nan 8.270 nan 0.000 0.435 62 L N -0.289 120.972 121.223 0.063 0.000 2.005 62 L HA -0.081 4.260 4.340 0.001 0.000 0.207 62 L C 2.470 179.381 176.870 0.068 0.000 1.072 62 L CA 1.418 56.324 54.840 0.110 0.000 0.744 62 L CB -0.612 41.540 42.059 0.154 0.000 0.895 62 L HN 0.386 nan 8.230 nan 0.000 0.433 63 A N -0.105 122.738 122.820 0.038 0.000 1.908 63 A HA -0.286 4.035 4.320 0.001 0.000 0.218 63 A C 2.352 179.922 177.584 -0.024 0.000 1.181 63 A CA 2.143 54.178 52.037 -0.004 0.000 0.627 63 A CB -0.490 18.515 19.000 0.007 0.000 0.818 63 A HN 0.352 nan 8.150 nan 0.000 0.445 64 K N -0.352 120.047 120.400 -0.001 0.000 2.026 64 K HA -0.107 4.214 4.320 0.001 0.000 0.208 64 K C 2.163 178.760 176.600 -0.006 0.000 1.048 64 K CA 1.664 57.949 56.287 -0.003 0.000 0.929 64 K CB -0.205 32.300 32.500 0.009 0.000 0.713 64 K HN 0.410 nan 8.250 nan 0.000 0.439 65 S N 1.152 116.861 115.700 0.016 0.000 2.402 65 S HA -0.083 4.387 4.470 0.001 0.000 0.229 65 S C 1.748 176.341 174.600 -0.011 0.000 1.021 65 S CA 0.774 59.000 58.200 0.043 0.000 0.974 65 S CB -0.136 63.130 63.200 0.110 0.000 0.800 65 S HN 0.300 nan 8.310 nan 0.000 0.484 66 L N 1.051 122.184 121.223 -0.150 0.000 2.027 66 L HA 0.006 4.347 4.340 0.001 0.000 0.206 66 L C 1.822 178.550 176.870 -0.236 0.000 1.074 66 L CA 1.238 55.806 54.840 -0.454 0.000 0.745 66 L CB -0.167 41.601 42.059 -0.485 0.000 0.898 66 L HN 0.283 nan 8.230 nan 0.000 0.433 67 L N -0.655 120.493 121.223 -0.125 0.000 2.376 67 L HA -0.063 4.278 4.340 0.001 0.000 0.219 67 L C 1.026 177.870 176.870 -0.043 0.000 1.133 67 L CA 0.116 54.912 54.840 -0.073 0.000 0.816 67 L CB -0.371 41.660 42.059 -0.047 0.000 0.933 67 L HN 0.263 nan 8.230 nan 0.000 0.449 68 E N 0.422 120.602 120.200 -0.033 0.000 2.410 68 E HA -0.007 4.344 4.350 0.001 0.000 0.255 68 E C 0.072 176.671 176.600 -0.001 0.000 1.194 68 E CA -0.454 55.942 56.400 -0.008 0.000 0.955 68 E CB 0.425 30.130 29.700 0.008 0.000 0.988 68 E HN 0.023 nan 8.360 nan 0.000 0.461 69 E N 2.427 122.633 120.200 0.009 0.000 2.383 69 E HA -0.039 4.312 4.350 0.001 0.000 0.257 69 E C -0.519 176.099 176.600 0.030 0.000 1.079 69 E CA 0.303 56.713 56.400 0.017 0.000 0.934 69 E CB 0.210 29.919 29.700 0.015 0.000 0.978 69 E HN 0.236 nan 8.360 nan 0.000 0.462 70 Q N 2.263 122.087 119.800 0.040 0.000 2.256 70 Q HA 0.182 4.523 4.340 0.001 0.000 0.254 70 Q C 0.120 176.156 176.000 0.059 0.000 0.916 70 Q CA -0.255 55.586 55.803 0.063 0.000 0.932 70 Q CB 1.297 30.090 28.738 0.092 0.000 1.207 70 Q HN 0.384 nan 8.270 nan 0.000 0.426 71 Q N 0.446 120.271 119.800 0.042 0.000 2.299 71 Q HA 0.188 4.528 4.340 0.001 0.000 0.246 71 Q C -0.148 175.866 176.000 0.024 0.000 0.935 71 Q CA -0.168 55.654 55.803 0.030 0.000 0.887 71 Q CB 1.015 29.761 28.738 0.014 0.000 1.223 71 Q HN 0.444 nan 8.270 nan 0.000 0.439 72 S N 3.099 118.834 115.700 0.057 0.000 3.530 72 S HA 0.205 4.675 4.470 0.001 0.000 0.279 72 S C -0.152 174.466 174.600 0.029 0.000 1.280 72 S CA -0.348 57.924 58.200 0.120 0.000 0.946 72 S CB -0.592 62.709 63.200 0.169 0.000 1.501 72 S HN 0.425 nan 8.310 nan 0.000 0.498 73 L N 5.086 126.193 121.223 -0.193 0.000 2.956 73 L HA 0.410 4.751 4.340 0.001 0.000 0.232 73 L C -0.995 175.660 176.870 -0.359 0.000 1.291 73 L CA -0.297 54.415 54.840 -0.213 0.000 1.122 73 L CB -0.203 41.740 42.059 -0.193 0.000 1.461 73 L HN 0.497 nan 8.230 nan 0.000 0.470 74 F N 2.904 122.878 119.950 0.041 0.000 2.384 74 F HA 0.529 5.056 4.527 0.001 0.000 0.359 74 F C 0.504 176.337 175.800 0.054 0.000 1.143 74 F CA -0.439 57.587 58.000 0.044 0.000 1.216 74 F CB 0.369 39.393 39.000 0.039 0.000 1.512 74 F HN 0.208 nan 8.300 nan 0.000 0.573 75 M N -0.734 118.969 119.600 0.172 0.000 3.147 75 M HA 0.412 4.893 4.480 0.001 0.000 0.276 75 M C -0.814 175.590 176.300 0.174 0.000 1.211 75 M CA -1.014 54.405 55.300 0.199 0.000 0.820 75 M CB 1.523 34.245 32.600 0.204 0.000 1.621 75 M HN -0.013 nan 8.290 nan 0.000 0.507 76 S N 0.269 116.104 115.700 0.225 0.000 2.560 76 S HA 0.479 4.950 4.470 0.001 0.000 0.284 76 S C 1.072 175.654 174.600 -0.030 0.000 1.327 76 S CA 0.435 58.643 58.200 0.014 0.000 1.055 76 S CB 1.071 64.144 63.200 -0.212 0.000 0.868 76 S HN 0.865 nan 8.310 nan 0.000 0.506 77 A N 3.643 126.387 122.820 -0.127 0.000 2.168 77 A HA 0.024 4.345 4.320 0.001 0.000 0.215 77 A C 2.285 179.707 177.584 -0.269 0.000 1.152 77 A CA 1.410 53.351 52.037 -0.159 0.000 0.716 77 A CB -1.049 17.848 19.000 -0.172 0.000 0.794 77 A HN 1.192 nan 8.150 nan 0.000 0.465 78 S N -0.484 114.964 115.700 -0.421 0.000 2.399 78 S HA -0.150 4.321 4.470 0.001 0.000 0.231 78 S C 1.544 175.954 174.600 -0.317 0.000 1.022 78 S CA 1.278 59.135 58.200 -0.572 0.000 0.983 78 S CB -0.910 61.916 63.200 -0.623 0.000 0.803 78 S HN 0.512 nan 8.310 nan 0.000 0.480 79 F N 1.188 121.111 119.950 -0.045 0.000 2.661 79 F HA 0.335 4.863 4.527 0.001 0.000 0.298 79 F C 1.256 177.041 175.800 -0.026 0.000 1.137 79 F CA 0.241 58.241 58.000 0.001 0.000 1.454 79 F CB -0.126 38.873 39.000 -0.002 0.000 1.103 79 F HN 0.149 nan 8.300 nan 0.000 0.577 80 L N 0.247 121.503 121.223 0.054 0.000 3.062 80 L HA 0.192 4.533 4.340 0.001 0.000 0.255 80 L C 0.940 177.750 176.870 -0.101 0.000 1.274 80 L CA -0.084 54.744 54.840 -0.020 0.000 1.047 80 L CB 0.017 42.057 42.059 -0.032 0.000 1.402 80 L HN 0.006 nan 8.230 nan 0.000 0.550 81 Q N -0.231 119.519 119.800 -0.083 0.000 2.280 81 Q HA 0.215 4.556 4.340 0.001 0.000 0.201 81 Q C 0.092 176.033 176.000 -0.099 0.000 0.890 81 Q CA 0.024 55.775 55.803 -0.088 0.000 0.947 81 Q CB 0.271 28.984 28.738 -0.041 0.000 1.081 81 Q HN 0.423 nan 8.270 nan 0.000 0.502 82 N N 2.112 120.673 118.700 -0.232 0.000 2.479 82 N HA -0.062 4.679 4.740 0.001 0.000 0.257 82 N C 0.700 175.954 175.510 -0.427 0.000 1.232 82 N CA 0.275 53.063 53.050 -0.436 0.000 0.920 82 N CB 0.855 38.740 38.487 -1.004 0.000 1.105 82 N HN 0.142 nan 8.380 nan 0.000 0.444 83 D N 0.577 120.812 120.400 -0.276 0.000 2.190 83 D HA -0.255 4.386 4.640 0.001 0.000 0.200 83 D C 1.426 177.680 176.300 -0.076 0.000 0.992 83 D CA 1.692 55.622 54.000 -0.117 0.000 0.854 83 D CB -0.653 40.141 40.800 -0.010 0.000 0.936 83 D HN 0.814 nan 8.370 nan 0.000 0.462 84 Y N -1.374 118.934 120.300 0.013 0.000 2.561 84 Y HA 0.251 4.802 4.550 0.001 0.000 0.291 84 Y C 0.950 176.851 175.900 0.002 0.000 1.141 84 Y CA 0.319 58.423 58.100 0.007 0.000 1.303 84 Y CB -0.194 38.272 38.460 0.010 0.000 1.015 84 Y HN -0.188 nan 8.280 nan 0.000 0.547 85 D N 0.428 120.725 120.400 -0.171 0.000 2.379 85 D HA 0.080 4.721 4.640 0.001 0.000 0.208 85 D C -0.093 176.161 176.300 -0.078 0.000 1.065 85 D CA 0.282 54.238 54.000 -0.075 0.000 0.848 85 D CB 0.219 40.938 40.800 -0.136 0.000 0.949 85 D HN 0.341 nan 8.370 nan 0.000 0.509 86 K N 2.420 122.765 120.400 -0.091 0.000 2.234 86 K HA 0.268 4.588 4.320 0.001 0.000 0.282 86 K C -2.249 174.318 176.600 -0.054 0.000 1.039 86 K CA -1.405 54.833 56.287 -0.081 0.000 0.928 86 K CB 1.277 33.726 32.500 -0.086 0.000 1.039 86 K HN -0.022 nan 8.250 nan 0.000 0.470 87 P HA 0.022 nan 4.420 nan 0.000 0.274 87 P C 0.287 177.560 177.300 -0.044 0.000 1.231 87 P CA -0.399 62.668 63.100 -0.056 0.000 0.790 87 P CB 0.766 32.417 31.700 -0.081 0.000 0.951 88 M N 2.752 122.335 119.600 -0.029 0.000 2.279 88 M HA -0.121 4.360 4.480 0.001 0.000 0.264 88 M C 1.602 177.891 176.300 -0.019 0.000 1.062 88 M CA 1.485 56.776 55.300 -0.015 0.000 1.099 88 M CB -1.329 31.268 32.600 -0.006 0.000 1.394 88 M HN 0.338 nan 8.290 nan 0.000 0.426 89 I N 0.582 121.127 120.570 -0.041 0.000 2.335 89 I HA -0.254 3.917 4.170 0.001 0.000 0.251 89 I C 1.864 177.953 176.117 -0.048 0.000 1.129 89 I CA 1.818 63.089 61.300 -0.048 0.000 1.402 89 I CB -0.475 37.474 38.000 -0.085 0.000 1.069 89 I HN 0.461 nan 8.210 nan 0.000 0.424 90 E N 0.128 120.285 120.200 -0.072 0.000 2.077 90 E HA -0.243 4.108 4.350 0.001 0.000 0.193 90 E C 2.169 178.760 176.600 -0.014 0.000 0.989 90 E CA 1.304 57.650 56.400 -0.091 0.000 0.800 90 E CB -0.132 29.497 29.700 -0.118 0.000 0.746 90 E HN 0.505 nan 8.360 nan 0.000 0.452 91 K N 0.507 120.913 120.400 0.010 0.000 2.097 91 K HA -0.093 4.228 4.320 0.001 0.000 0.205 91 K C 2.215 178.872 176.600 0.094 0.000 1.050 91 K CA 0.934 57.251 56.287 0.051 0.000 0.938 91 K CB -0.029 32.493 32.500 0.037 0.000 0.718 91 K HN 0.001 nan 8.250 nan 0.000 0.442 92 R N 0.655 121.204 120.500 0.081 0.000 2.075 92 R HA -0.037 4.304 4.340 0.001 0.000 0.232 92 R C 2.337 178.762 176.300 0.208 0.000 1.126 92 R CA 1.018 57.185 56.100 0.113 0.000 0.963 92 R CB -0.326 30.010 30.300 0.060 0.000 0.858 92 R HN 0.144 nan 8.270 nan 0.000 0.435 93 L N 0.193 121.547 121.223 0.218 0.000 2.093 93 L HA -0.131 4.210 4.340 0.001 0.000 0.208 93 L C 2.656 179.921 176.870 0.659 0.000 1.085 93 L CA 1.039 56.138 54.840 0.432 0.000 0.755 93 L CB -0.521 41.724 42.059 0.309 0.000 0.904 93 L HN 0.251 nan 8.230 nan 0.000 0.435 94 A N 0.261 123.362 122.820 0.469 0.000 1.877 94 A HA -0.225 4.096 4.320 0.001 0.000 0.216 94 A C 2.316 180.103 177.584 0.338 0.000 1.186 94 A CA 1.685 54.006 52.037 0.473 0.000 0.620 94 A CB -0.337 18.840 19.000 0.295 0.000 0.822 94 A HN 0.301 nan 8.150 nan 0.000 0.443 95 K N -1.575 118.982 120.400 0.262 0.000 2.097 95 K HA -0.126 4.195 4.320 0.001 0.000 0.206 95 K C 1.785 178.529 176.600 0.240 0.000 1.049 95 K CA 1.470 57.880 56.287 0.204 0.000 0.933 95 K CB -0.359 32.241 32.500 0.167 0.000 0.717 95 K HN 0.474 nan 8.250 nan 0.000 0.442 96 F N 2.190 122.222 119.950 0.138 0.000 2.069 96 F HA -0.254 4.274 4.527 0.001 0.000 0.298 96 F C 2.427 178.270 175.800 0.072 0.000 1.113 96 F CA 2.162 60.232 58.000 0.117 0.000 1.214 96 F CB -0.819 38.281 39.000 0.167 0.000 0.978 96 F HN 0.071 nan 8.300 nan 0.000 0.474 97 T N -3.036 111.476 114.554 -0.070 0.000 3.067 97 T HA 0.315 4.666 4.350 0.001 0.000 0.257 97 T C 1.765 176.440 174.700 -0.043 0.000 1.105 97 T CA 0.717 62.660 62.100 -0.262 0.000 1.104 97 T CB -0.292 68.279 68.868 -0.496 0.000 0.925 97 T HN 0.779 nan 8.240 nan 0.000 0.498 98 G N 0.605 109.433 108.800 0.047 0.000 2.176 98 G HA2 -0.192 3.769 3.960 0.001 0.000 0.253 98 G HA3 -0.192 3.769 3.960 0.001 0.000 0.253 98 G C -0.108 174.794 174.900 0.005 0.000 0.979 98 G CA -0.181 44.925 45.100 0.010 0.000 0.641 98 G HN 0.521 nan 8.290 nan 0.000 0.530 99 F N 1.325 121.268 119.950 -0.011 0.000 2.410 99 F HA 0.426 4.954 4.527 0.001 0.000 0.334 99 F C 1.652 177.523 175.800 0.119 0.000 1.134 99 F CA -0.031 58.006 58.000 0.061 0.000 1.227 99 F CB 0.673 39.760 39.000 0.145 0.000 1.194 99 F HN -0.077 nan 8.300 nan 0.000 0.571 100 D N 0.687 121.229 120.400 0.236 0.000 2.097 100 D HA -0.098 4.543 4.640 0.001 0.000 0.195 100 D C 0.046 176.458 176.300 0.187 0.000 0.989 100 D CA 1.574 55.667 54.000 0.155 0.000 0.827 100 D CB 0.126 40.981 40.800 0.092 0.000 0.966 100 D HN 0.558 nan 8.370 nan 0.000 0.456 101 E N -1.087 119.256 120.200 0.238 0.000 2.340 101 E HA 0.430 4.781 4.350 0.001 0.000 0.273 101 E C -1.307 175.361 176.600 0.114 0.000 0.891 101 E CA -0.609 55.882 56.400 0.152 0.000 0.757 101 E CB 3.077 32.836 29.700 0.098 0.000 1.231 101 E HN -0.003 nan 8.360 nan 0.000 0.439 102 C N 2.822 122.092 119.300 -0.049 0.000 2.563 102 C HA 0.741 5.202 4.460 0.001 0.000 0.314 102 C C -1.567 173.236 174.990 -0.311 0.000 1.199 102 C CA -0.514 58.284 59.018 -0.367 0.000 1.564 102 C CB 0.480 27.899 27.740 -0.535 0.000 2.173 102 C HN 0.695 nan 8.230 nan 0.000 0.485 103 L N 6.289 127.279 121.223 -0.390 0.000 2.381 103 L HA 0.644 4.985 4.340 0.001 0.000 0.274 103 L C -0.796 175.872 176.870 -0.336 0.000 0.988 103 L CA -0.278 54.390 54.840 -0.287 0.000 0.824 103 L CB 1.458 43.394 42.059 -0.206 0.000 1.263 103 L HN 0.724 nan 8.230 nan 0.000 0.410 104 L N 3.462 124.522 121.223 -0.272 0.000 2.439 104 L HA 0.471 4.812 4.340 0.001 0.000 0.269 104 L C 0.473 177.233 176.870 -0.183 0.000 1.179 104 L CA 0.206 54.901 54.840 -0.242 0.000 0.828 104 L CB 1.380 43.323 42.059 -0.193 0.000 1.106 104 L HN 0.774 nan 8.230 nan 0.000 0.467 105 S N 0.295 115.906 115.700 -0.148 0.000 2.667 105 S HA 0.314 4.785 4.470 0.001 0.000 0.292 105 S C 0.157 174.732 174.600 -0.041 0.000 1.126 105 S CA -0.611 57.536 58.200 -0.088 0.000 0.881 105 S CB 1.900 65.055 63.200 -0.075 0.000 1.132 105 S HN 0.628 nan 8.310 nan 0.000 0.492 106 Q N 0.763 120.562 119.800 -0.003 0.000 2.378 106 Q HA 0.230 4.571 4.340 0.001 0.000 0.205 106 Q C 0.227 176.250 176.000 0.040 0.000 0.954 106 Q CA 0.433 56.248 55.803 0.021 0.000 0.901 106 Q CB 0.224 28.982 28.738 0.034 0.000 0.981 106 Q HN 0.647 nan 8.270 nan 0.000 0.483 107 S N -3.576 112.160 115.700 0.059 0.000 2.595 107 S HA 0.516 4.986 4.470 0.001 0.000 0.270 107 S C 0.726 175.383 174.600 0.096 0.000 1.145 107 S CA -0.605 57.648 58.200 0.088 0.000 0.825 107 S CB 0.648 63.929 63.200 0.137 0.000 1.107 107 S HN 0.065 nan 8.310 nan 0.000 0.461 108 G N 0.589 109.447 108.800 0.097 0.000 2.422 108 G HA2 -0.137 3.824 3.960 0.001 0.000 0.218 108 G HA3 -0.137 3.824 3.960 0.001 0.000 0.218 108 G C 1.155 176.131 174.900 0.127 0.000 1.146 108 G CA 0.894 46.037 45.100 0.072 0.000 0.769 108 G HN 0.751 nan 8.290 nan 0.000 0.547 109 W N 1.960 123.283 121.300 0.038 0.000 2.317 109 W HA -0.169 4.492 4.660 0.001 0.000 0.318 109 W C 1.930 178.489 176.519 0.067 0.000 1.227 109 W CA 1.726 59.124 57.345 0.089 0.000 1.269 109 W CB -0.484 29.046 29.460 0.116 0.000 1.155 109 W HN 0.195 nan 8.180 nan 0.000 0.484 110 N N 0.730 119.628 118.700 0.331 0.000 2.223 110 N HA -0.133 4.607 4.740 0.001 0.000 0.185 110 N C 1.919 177.450 175.510 0.034 0.000 1.016 110 N CA 2.218 55.382 53.050 0.191 0.000 0.863 110 N CB -1.074 37.522 38.487 0.183 0.000 0.983 110 N HN 0.205 nan 8.380 nan 0.000 0.429 111 A N 1.264 124.088 122.820 0.006 0.000 1.883 111 A HA -0.159 4.162 4.320 0.001 0.000 0.217 111 A C 2.068 179.601 177.584 -0.084 0.000 1.186 111 A CA 1.536 53.541 52.037 -0.052 0.000 0.624 111 A CB -0.515 18.454 19.000 -0.052 0.000 0.822 111 A HN 0.233 nan 8.150 nan 0.000 0.444 112 N N -0.036 118.602 118.700 -0.105 0.000 2.106 112 N HA -0.095 4.646 4.740 0.001 0.000 0.188 112 N C 1.756 177.139 175.510 -0.212 0.000 1.029 112 N CA 1.537 54.491 53.050 -0.160 0.000 0.848 112 N CB -0.682 37.700 38.487 -0.175 0.000 1.007 112 N HN 0.225 nan 8.380 nan 0.000 0.423 113 V N 0.956 120.717 119.914 -0.255 0.000 2.287 113 V HA -0.175 3.946 4.120 0.001 0.000 0.248 113 V C 2.377 178.416 176.094 -0.092 0.000 1.053 113 V CA 2.133 64.312 62.300 -0.201 0.000 1.027 113 V CB -1.196 30.549 31.823 -0.130 0.000 0.646 113 V HN 0.367 nan 8.190 nan 0.000 0.447 114 G N -0.426 108.335 108.800 -0.065 0.000 2.404 114 G HA2 -0.237 3.724 3.960 0.001 0.000 0.215 114 G HA3 -0.237 3.724 3.960 0.001 0.000 0.215 114 G C 1.569 176.404 174.900 -0.109 0.000 1.174 114 G CA 1.080 46.145 45.100 -0.059 0.000 0.780 114 G HN 0.429 nan 8.290 nan 0.000 0.537 115 L N 0.533 121.669 121.223 -0.144 0.000 2.017 115 L HA 0.070 4.411 4.340 0.001 0.000 0.208 115 L C 2.706 179.430 176.870 -0.243 0.000 1.073 115 L CA 1.470 56.184 54.840 -0.209 0.000 0.745 115 L CB -0.561 41.355 42.059 -0.239 0.000 0.894 115 L HN 0.209 nan 8.230 nan 0.000 0.432 116 L N -0.875 120.218 121.223 -0.217 0.000 2.083 116 L HA -0.236 4.105 4.340 0.001 0.000 0.209 116 L C 2.692 179.462 176.870 -0.167 0.000 1.083 116 L CA 1.611 56.326 54.840 -0.209 0.000 0.752 116 L CB -0.551 41.383 42.059 -0.209 0.000 0.899 116 L HN 0.486 nan 8.230 nan 0.000 0.433 117 Q N -0.529 119.187 119.800 -0.139 0.000 2.124 117 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 117 Q C 1.983 177.913 176.000 -0.117 0.000 0.977 117 Q CA 2.048 57.776 55.803 -0.126 0.000 0.850 117 Q CB 0.084 28.743 28.738 -0.132 0.000 0.901 117 Q HN 0.452 nan 8.270 nan 0.000 0.429 118 T N 1.209 115.692 114.554 -0.118 0.000 2.812 118 T HA -0.069 4.282 4.350 0.001 0.000 0.264 118 T C 1.721 176.366 174.700 -0.092 0.000 1.042 118 T CA 1.364 63.410 62.100 -0.090 0.000 1.140 118 T CB -0.102 68.715 68.868 -0.086 0.000 0.870 118 T HN 0.561 nan 8.240 nan 0.000 0.445 119 I N -1.704 118.777 120.570 -0.149 0.000 3.860 119 I HA 0.344 4.515 4.170 0.001 0.000 0.319 119 I C 0.191 176.250 176.117 -0.097 0.000 1.279 119 I CA -0.391 60.830 61.300 -0.132 0.000 1.220 119 I CB -0.193 37.647 38.000 -0.266 0.000 1.027 119 I HN 0.037 nan 8.210 nan 0.000 0.428 120 C N 2.155 121.391 119.300 -0.108 0.000 2.365 120 C HA 0.509 4.970 4.460 0.001 0.000 0.351 120 C C 0.317 175.266 174.990 -0.068 0.000 1.240 120 C CA -0.185 58.778 59.018 -0.092 0.000 2.062 120 C CB 1.052 28.723 27.740 -0.114 0.000 2.387 120 C HN 0.483 nan 8.230 nan 0.000 0.537 121 Q N 1.885 121.652 119.800 -0.054 0.000 2.297 121 Q HA 0.395 4.736 4.340 0.001 0.000 0.269 121 Q C -2.497 173.474 176.000 -0.048 0.000 1.051 121 Q CA -1.660 54.118 55.803 -0.041 0.000 0.869 121 Q CB 1.021 29.744 28.738 -0.024 0.000 1.346 121 Q HN 0.444 nan 8.270 nan 0.000 0.457 122 P HA -0.075 nan 4.420 nan 0.000 0.264 122 P C -0.818 176.457 177.300 -0.042 0.000 1.183 122 P CA 0.777 63.854 63.100 -0.040 0.000 0.763 122 P CB 0.222 31.907 31.700 -0.025 0.000 0.807 123 N N -1.790 116.876 118.700 -0.058 0.000 2.863 123 N HA -0.162 4.579 4.740 0.001 0.000 0.245 123 N C -0.515 174.953 175.510 -0.070 0.000 1.001 123 N CA 0.772 53.784 53.050 -0.063 0.000 0.901 123 N CB -1.636 36.833 38.487 -0.030 0.000 1.124 123 N HN 0.424 nan 8.380 nan 0.000 0.582 124 T N 1.588 116.095 114.554 -0.078 0.000 2.934 124 T HA -0.012 4.338 4.350 0.001 0.000 0.306 124 T C 0.419 175.033 174.700 -0.144 0.000 1.042 124 T CA -0.017 62.035 62.100 -0.081 0.000 1.145 124 T CB 0.279 69.099 68.868 -0.079 0.000 0.982 124 T HN 0.116 nan 8.240 nan 0.000 0.544 125 N N 2.823 121.442 118.700 -0.134 0.000 2.452 125 N HA 0.161 4.901 4.740 0.001 0.000 0.266 125 N C -0.716 174.554 175.510 -0.398 0.000 1.175 125 N CA -0.033 52.846 53.050 -0.286 0.000 0.945 125 N CB 0.823 39.162 38.487 -0.246 0.000 1.063 125 N HN 0.263 nan 8.380 nan 0.000 0.472 126 V N 4.484 124.108 119.914 -0.483 0.000 2.326 126 V HA 0.211 4.332 4.120 0.001 0.000 0.281 126 V C -0.821 175.047 176.094 -0.377 0.000 1.015 126 V CA -0.728 61.353 62.300 -0.365 0.000 0.823 126 V CB -0.005 31.643 31.823 -0.292 0.000 1.009 126 V HN 0.432 nan 8.190 nan 0.000 0.436 127 Y N 5.430 125.746 120.300 0.027 0.000 2.477 127 Y HA 0.559 5.110 4.550 0.001 0.000 0.349 127 Y C 0.145 176.181 175.900 0.227 0.000 0.977 127 Y CA -0.421 57.757 58.100 0.130 0.000 1.214 127 Y CB 0.906 39.394 38.460 0.046 0.000 1.124 127 Y HN 0.537 nan 8.280 nan 0.000 0.521 128 I N 3.444 124.131 120.570 0.195 0.000 2.433 128 I HA 0.245 4.416 4.170 0.001 0.000 0.292 128 I C -0.320 175.579 176.117 -0.364 0.000 1.001 128 I CA -0.797 60.425 61.300 -0.130 0.000 1.119 128 I CB 0.947 38.543 38.000 -0.674 0.000 1.289 128 I HN 0.538 nan 8.210 nan 0.000 0.438 129 D N 5.497 125.575 120.400 -0.538 0.000 2.488 129 D HA -0.092 4.549 4.640 0.001 0.000 0.238 129 D C 1.048 177.377 176.300 0.048 0.000 1.138 129 D CA 0.319 53.856 54.000 -0.771 0.000 0.873 129 D CB 0.747 41.433 40.800 -0.190 0.000 1.183 129 D HN 0.421 nan 8.370 nan 0.000 0.458 130 F N 2.704 122.587 119.950 -0.112 0.000 2.111 130 F HA -0.235 4.293 4.527 0.001 0.000 0.300 130 F C 1.799 177.611 175.800 0.019 0.000 1.088 130 F CA 1.121 59.150 58.000 0.050 0.000 1.243 130 F CB -0.573 38.321 39.000 -0.178 0.000 0.996 130 F HN 0.408 nan 8.300 nan 0.000 0.483 131 F N -0.677 119.482 119.950 0.348 0.000 2.664 131 F HA 0.427 4.955 4.527 0.002 0.000 0.303 131 F C 1.235 177.359 175.800 0.541 0.000 1.092 131 F CA -0.180 57.965 58.000 0.242 0.000 1.305 131 F CB -0.854 38.025 39.000 -0.200 0.000 1.054 131 F HN -0.176 nan 8.300 nan 0.000 0.565 132 A N -0.207 123.080 122.820 0.780 0.000 2.466 132 A HA -0.022 4.299 4.320 0.001 0.000 0.238 132 A C 0.409 178.354 177.584 0.602 0.000 1.074 132 A CA -0.218 52.207 52.037 0.646 0.000 0.774 132 A CB -0.162 19.033 19.000 0.324 0.000 1.015 132 A HN 0.400 nan 8.150 nan 0.000 0.498 133 H N 1.412 120.694 119.070 0.354 0.000 2.972 133 H HA 0.002 4.558 4.556 0.001 0.000 0.343 133 H C 1.238 176.788 175.328 0.369 0.000 1.054 133 H CA 0.688 56.934 56.048 0.330 0.000 1.412 133 H CB 0.560 30.463 29.762 0.236 0.000 1.385 133 H HN 0.752 nan 8.280 nan 0.000 0.600 134 M N 3.743 123.181 119.600 -0.271 0.000 2.144 134 M HA -0.235 4.246 4.480 0.001 0.000 0.260 134 M C 2.438 178.692 176.300 -0.077 0.000 1.067 134 M CA 2.127 57.389 55.300 -0.063 0.000 1.095 134 M CB -0.531 32.025 32.600 -0.073 0.000 1.365 134 M HN 0.674 nan 8.290 nan 0.000 0.406 135 S N -0.536 115.089 115.700 -0.124 0.000 2.400 135 S HA -0.161 4.309 4.470 0.001 0.000 0.232 135 S C 1.875 176.211 174.600 -0.440 0.000 1.025 135 S CA 1.576 59.404 58.200 -0.621 0.000 0.993 135 S CB -1.103 61.943 63.200 -0.257 0.000 0.808 135 S HN 0.636 nan 8.310 nan 0.000 0.478 136 L N -1.174 119.972 121.223 -0.130 0.000 2.095 136 L HA 0.096 4.437 4.340 0.001 0.000 0.204 136 L C 2.660 179.394 176.870 -0.228 0.000 1.080 136 L CA 1.102 55.837 54.840 -0.175 0.000 0.759 136 L CB -0.651 41.345 42.059 -0.105 0.000 0.914 136 L HN 0.308 nan 8.230 nan 0.000 0.439 137 W N 0.708 121.886 121.300 -0.204 0.000 2.335 137 W HA -0.184 4.477 4.660 0.001 0.000 0.311 137 W C 2.724 179.056 176.519 -0.311 0.000 1.213 137 W CA 0.967 58.190 57.345 -0.205 0.000 1.274 137 W CB -0.183 29.184 29.460 -0.155 0.000 1.148 137 W HN 0.054 nan 8.180 nan 0.000 0.498 138 E N -0.554 119.523 120.200 -0.205 0.000 2.106 138 E HA -0.100 4.251 4.350 0.001 0.000 0.192 138 E C 2.427 178.437 176.600 -0.984 0.000 0.984 138 E CA 1.427 57.470 56.400 -0.595 0.000 0.806 138 E CB -1.142 28.193 29.700 -0.608 0.000 0.750 138 E HN 0.363 nan 8.360 nan 0.000 0.458 139 G N 1.362 109.731 108.800 -0.720 0.000 2.442 139 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 139 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 139 G C 1.737 176.438 174.900 -0.332 0.000 1.141 139 G CA 1.355 46.151 45.100 -0.507 0.000 0.763 139 G HN 0.388 nan 8.290 nan 0.000 0.554 140 A N 0.522 123.163 122.820 -0.299 0.000 1.873 140 A HA 0.041 4.361 4.320 0.001 0.000 0.215 140 A C 2.322 179.807 177.584 -0.165 0.000 1.186 140 A CA 1.786 53.689 52.037 -0.223 0.000 0.616 140 A CB -0.447 18.404 19.000 -0.247 0.000 0.823 140 A HN 0.355 nan 8.150 nan 0.000 0.442 141 R N -1.700 118.700 120.500 -0.168 0.000 2.081 141 R HA -0.168 4.173 4.340 0.001 0.000 0.235 141 R C 1.898 178.239 176.300 0.070 0.000 1.131 141 R CA 1.788 57.854 56.100 -0.056 0.000 0.960 141 R CB -0.399 29.886 30.300 -0.025 0.000 0.856 141 R HN 0.561 nan 8.270 nan 0.000 0.436 142 Y N -0.147 120.125 120.300 -0.047 0.000 2.224 142 Y HA -0.039 4.512 4.550 0.002 0.000 0.289 142 Y C 2.214 178.061 175.900 -0.088 0.000 1.146 142 Y CA 0.642 58.711 58.100 -0.052 0.000 1.182 142 Y CB -0.880 37.549 38.460 -0.052 0.000 0.983 142 Y HN 0.181 nan 8.280 nan 0.000 0.524 143 A N -0.255 122.591 122.820 0.044 0.000 2.235 143 A HA -0.019 4.302 4.320 0.001 0.000 0.208 143 A C 0.856 178.413 177.584 -0.044 0.000 1.172 143 A CA 0.519 52.533 52.037 -0.039 0.000 0.786 143 A CB -0.736 18.214 19.000 -0.084 0.000 0.804 143 A HN 0.540 nan 8.150 nan 0.000 0.479 144 N N -1.579 117.107 118.700 -0.023 0.000 2.725 144 N HA -0.187 4.554 4.740 0.001 0.000 0.249 144 N C 0.344 175.813 175.510 -0.068 0.000 1.103 144 N CA 0.848 53.877 53.050 -0.034 0.000 0.707 144 N CB -1.612 36.861 38.487 -0.022 0.000 1.043 144 N HN 0.760 nan 8.380 nan 0.000 0.553 145 A N 0.176 122.937 122.820 -0.098 0.000 2.346 145 A HA 0.325 4.646 4.320 0.001 0.000 0.252 145 A C 0.772 178.246 177.584 -0.183 0.000 1.089 145 A CA -0.005 51.948 52.037 -0.141 0.000 0.797 145 A CB 0.474 19.374 19.000 -0.168 0.000 1.047 145 A HN 0.207 nan 8.150 nan 0.000 0.494 146 Q N 0.618 120.267 119.800 -0.251 0.000 2.390 146 Q HA 0.543 4.884 4.340 0.001 0.000 0.249 146 Q C -0.318 175.314 176.000 -0.612 0.000 0.996 146 Q CA 0.185 55.757 55.803 -0.384 0.000 0.899 146 Q CB 0.613 29.130 28.738 -0.369 0.000 1.216 146 Q HN 0.863 nan 8.270 nan 0.000 0.465 147 A N 4.850 127.378 122.820 -0.487 0.000 2.362 147 A HA 0.368 4.689 4.320 0.001 0.000 0.276 147 A C -1.006 176.253 177.584 -0.541 0.000 1.153 147 A CA -0.254 51.511 52.037 -0.453 0.000 0.813 147 A CB -0.012 18.846 19.000 -0.236 0.000 1.081 147 A HN 0.915 nan 8.150 nan 0.000 0.507 148 H N 3.056 121.995 119.070 -0.218 0.000 2.736 148 H HA 0.327 4.884 4.556 0.001 0.000 0.271 148 H C -2.657 172.726 175.328 0.092 0.000 1.184 148 H CA -1.701 54.297 56.048 -0.083 0.000 1.378 148 H CB 0.800 30.473 29.762 -0.149 0.000 1.428 148 H HN 0.449 nan 8.280 nan 0.000 0.500 149 P HA -0.009 nan 4.420 nan 0.000 0.271 149 P C -0.763 176.872 177.300 0.558 0.000 1.220 149 P CA -0.175 63.173 63.100 0.413 0.000 0.768 149 P CB 0.222 32.256 31.700 0.557 0.000 0.848 150 F N 1.073 121.190 119.950 0.278 0.000 2.480 150 F HA 0.630 5.158 4.527 0.001 0.000 0.329 150 F C 0.089 175.704 175.800 -0.308 0.000 1.091 150 F CA -1.809 56.148 58.000 -0.073 0.000 0.972 150 F CB 0.686 39.566 39.000 -0.200 0.000 1.150 150 F HN 0.077 nan 8.300 nan 0.000 0.467 151 M N 3.033 122.442 119.600 -0.318 0.000 2.245 151 M HA -0.024 4.457 4.480 0.001 0.000 0.335 151 M C 0.027 176.193 176.300 -0.223 0.000 1.155 151 M CA 0.307 55.141 55.300 -0.777 0.000 1.055 151 M CB -0.113 32.283 32.600 -0.340 0.000 1.670 151 M HN 0.752 nan 8.290 nan 0.000 0.447 152 H N 4.756 123.698 119.070 -0.213 0.000 3.157 152 H HA -0.059 4.498 4.556 0.001 0.000 0.299 152 H C 0.275 175.600 175.328 -0.006 0.000 0.961 152 H CA 1.251 57.280 56.048 -0.031 0.000 1.428 152 H CB -0.014 29.853 29.762 0.176 0.000 1.459 152 H HN 0.650 nan 8.280 nan 0.000 0.566 153 N N 2.151 120.671 118.700 -0.300 0.000 2.708 153 N HA -0.293 4.448 4.740 0.001 0.000 0.251 153 N C -0.784 174.750 175.510 0.040 0.000 1.123 153 N CA 1.016 53.971 53.050 -0.158 0.000 0.739 153 N CB -1.224 37.028 38.487 -0.392 0.000 1.113 153 N HN 0.656 nan 8.380 nan 0.000 0.561 154 N N 0.550 119.354 118.700 0.173 0.000 2.558 154 N HA 0.216 4.957 4.740 0.001 0.000 0.233 154 N C 0.832 176.398 175.510 0.093 0.000 1.038 154 N CA -0.414 52.714 53.050 0.131 0.000 0.934 154 N CB 0.127 38.697 38.487 0.139 0.000 1.175 154 N HN 0.118 nan 8.380 nan 0.000 0.512 155 C N 1.576 120.876 119.300 -0.000 0.000 2.446 155 C HA -0.006 4.455 4.460 0.001 0.000 0.279 155 C C 1.937 176.868 174.990 -0.097 0.000 1.366 155 C CA 0.113 59.072 59.018 -0.098 0.000 1.763 155 C CB -0.283 27.416 27.740 -0.067 0.000 1.929 155 C HN 0.658 nan 8.230 nan 0.000 0.509 156 D N -0.376 120.009 120.400 -0.024 0.000 2.097 156 D HA -0.144 4.497 4.640 0.001 0.000 0.197 156 D C 1.850 178.163 176.300 0.021 0.000 0.984 156 D CA 1.266 55.262 54.000 -0.006 0.000 0.826 156 D CB -0.644 40.165 40.800 0.015 0.000 0.973 156 D HN 0.671 nan 8.370 nan 0.000 0.460 157 H N -0.002 119.031 119.070 -0.062 0.000 2.353 157 H HA -0.114 4.443 4.556 0.001 0.000 0.300 157 H C 2.254 177.518 175.328 -0.106 0.000 1.090 157 H CA 0.598 56.623 56.048 -0.038 0.000 1.327 157 H CB 0.089 29.863 29.762 0.020 0.000 1.383 157 H HN 0.005 nan 8.280 nan 0.000 0.508 158 L N 1.423 122.479 121.223 -0.279 0.000 2.017 158 L HA -0.152 4.189 4.340 0.001 0.000 0.208 158 L C 2.530 179.049 176.870 -0.586 0.000 1.073 158 L CA 1.482 55.946 54.840 -0.626 0.000 0.745 158 L CB -0.566 40.890 42.059 -1.005 0.000 0.894 158 L HN 0.118 nan 8.230 nan 0.000 0.432 159 R N -1.347 118.893 120.500 -0.433 0.000 2.091 159 R HA -0.227 4.114 4.340 0.001 0.000 0.238 159 R C 2.229 178.307 176.300 -0.370 0.000 1.136 159 R CA 1.994 57.828 56.100 -0.443 0.000 0.959 159 R CB -0.524 29.686 30.300 -0.150 0.000 0.856 159 R HN 0.361 nan 8.270 nan 0.000 0.437 160 M N 0.680 120.164 119.600 -0.194 0.000 2.117 160 M HA -0.118 4.363 4.480 0.001 0.000 0.262 160 M C 1.840 178.041 176.300 -0.165 0.000 1.065 160 M CA 1.652 56.888 55.300 -0.108 0.000 1.114 160 M CB -0.176 32.433 32.600 0.015 0.000 1.361 160 M HN 0.087 nan 8.290 nan 0.000 0.408 161 L N -0.751 120.347 121.223 -0.208 0.000 2.046 161 L HA -0.214 4.127 4.340 0.001 0.000 0.208 161 L C 2.288 179.034 176.870 -0.208 0.000 1.077 161 L CA 1.290 56.059 54.840 -0.118 0.000 0.747 161 L CB -0.656 41.373 42.059 -0.051 0.000 0.896 161 L HN 0.338 nan 8.230 nan 0.000 0.432 162 I N -0.935 119.230 120.570 -0.676 0.000 2.286 162 I HA -0.250 3.920 4.170 0.001 0.000 0.245 162 I C 2.626 178.520 176.117 -0.371 0.000 1.104 162 I CA 0.738 61.555 61.300 -0.805 0.000 1.397 162 I CB -0.301 36.890 38.000 -1.348 0.000 1.072 162 I HN 0.276 nan 8.210 nan 0.000 0.417 163 Q N 1.803 121.404 119.800 -0.332 0.000 2.096 163 Q HA -0.257 4.083 4.340 0.001 0.000 0.204 163 Q C 2.223 178.190 176.000 -0.055 0.000 0.982 163 Q CA 1.888 57.696 55.803 0.009 0.000 0.850 163 Q CB -0.344 28.435 28.738 0.067 0.000 0.901 163 Q HN 0.350 nan 8.270 nan 0.000 0.422 164 R N -1.571 118.824 120.500 -0.175 0.000 2.066 164 R HA -0.117 4.224 4.340 0.001 0.000 0.232 164 R C 1.761 177.847 176.300 -0.358 0.000 1.131 164 R CA 1.641 57.549 56.100 -0.320 0.000 0.955 164 R CB -0.120 29.864 30.300 -0.526 0.000 0.851 164 R HN 0.489 nan 8.270 nan 0.000 0.432 165 H N -1.384 117.671 119.070 -0.024 0.000 2.654 165 H HA 0.284 4.841 4.556 0.001 0.000 0.264 165 H C 0.937 176.326 175.328 0.101 0.000 0.954 165 H CA 0.822 56.875 56.048 0.010 0.000 1.199 165 H CB 1.104 30.777 29.762 -0.149 0.000 1.446 165 H HN 0.464 nan 8.280 nan 0.000 0.516 166 G N 1.333 110.261 108.800 0.214 0.000 2.566 166 G HA2 -0.173 3.788 3.960 0.001 0.000 0.599 166 G HA3 -0.173 3.788 3.960 0.001 0.000 0.599 166 G C -2.778 172.268 174.900 0.244 0.000 1.292 166 G CA -1.100 44.114 45.100 0.189 0.000 0.922 166 G HN -0.007 nan 8.290 nan 0.000 0.514 167 P HA 0.474 nan 4.420 nan 0.000 0.267 167 P C 0.802 178.231 177.300 0.214 0.000 1.201 167 P CA 1.326 64.537 63.100 0.186 0.000 0.775 167 P CB 0.995 32.769 31.700 0.124 0.000 0.854 168 G N 0.608 109.542 108.800 0.223 0.000 2.450 168 G HA2 0.465 4.426 3.960 0.001 0.000 0.273 168 G HA3 0.465 4.426 3.960 0.001 0.000 0.273 168 G C -1.781 173.209 174.900 0.150 0.000 1.221 168 G CA -0.645 44.560 45.100 0.174 0.000 0.900 168 G HN 0.389 nan 8.290 nan 0.000 0.483 169 I N 1.172 121.811 120.570 0.114 0.000 2.389 169 I HA 0.432 4.602 4.170 0.001 0.000 0.288 169 I C -0.488 175.736 176.117 0.178 0.000 0.999 169 I CA -0.551 60.813 61.300 0.106 0.000 1.129 169 I CB 1.882 39.896 38.000 0.023 0.000 1.288 169 I HN 0.215 nan 8.210 nan 0.000 0.444 170 I N 6.799 127.485 120.570 0.193 0.000 2.342 170 I HA 0.322 4.493 4.170 0.001 0.000 0.291 170 I C -0.455 175.774 176.117 0.186 0.000 1.010 170 I CA -0.600 60.827 61.300 0.212 0.000 1.308 170 I CB 1.269 39.342 38.000 0.122 0.000 1.400 170 I HN 0.211 nan 8.210 nan 0.000 0.488 171 V N 7.442 127.474 119.914 0.197 0.000 2.444 171 V HA 0.573 4.694 4.120 0.001 0.000 0.294 171 V C -0.180 176.021 176.094 0.177 0.000 1.022 171 V CA -0.578 61.795 62.300 0.122 0.000 0.850 171 V CB 1.931 33.748 31.823 -0.011 0.000 0.992 171 V HN 0.561 nan 8.190 nan 0.000 0.426 172 V N 0.763 120.775 119.914 0.165 0.000 3.114 172 V HA 0.745 4.866 4.120 0.001 0.000 0.308 172 V C -1.136 174.969 176.094 0.019 0.000 1.168 172 V CA -0.971 61.446 62.300 0.195 0.000 1.015 172 V CB 2.418 34.414 31.823 0.289 0.000 1.050 172 V HN 0.621 nan 8.190 nan 0.000 0.433 173 D N 1.752 122.007 120.400 -0.243 0.000 2.255 173 D HA 0.463 5.104 4.640 0.001 0.000 0.249 173 D C 1.343 177.399 176.300 -0.406 0.000 1.078 173 D CA 0.538 54.258 54.000 -0.468 0.000 0.896 173 D CB 2.012 42.237 40.800 -0.958 0.000 1.194 173 D HN 0.876 nan 8.370 nan 0.000 0.429 174 S N 1.786 117.371 115.700 -0.192 0.000 2.355 174 S HA -0.047 4.424 4.470 0.001 0.000 0.222 174 S C 0.885 175.418 174.600 -0.112 0.000 1.031 174 S CA 0.570 58.706 58.200 -0.107 0.000 0.993 174 S CB -0.048 63.098 63.200 -0.089 0.000 0.859 174 S HN 0.473 nan 8.310 nan 0.000 0.453 175 I N 1.065 121.555 120.570 -0.134 0.000 2.466 175 I HA 0.384 4.555 4.170 0.001 0.000 0.289 175 I C -1.245 174.827 176.117 -0.074 0.000 1.026 175 I CA -0.987 60.282 61.300 -0.052 0.000 1.078 175 I CB 1.692 39.655 38.000 -0.062 0.000 1.249 175 I HN 0.107 nan 8.210 nan 0.000 0.429 176 Y N 3.783 124.124 120.300 0.068 0.000 2.359 176 Y HA 0.007 4.558 4.550 0.001 0.000 0.330 176 Y C 1.816 177.670 175.900 -0.075 0.000 1.143 176 Y CA 0.193 58.344 58.100 0.085 0.000 1.318 176 Y CB 1.349 39.890 38.460 0.135 0.000 1.234 176 Y HN 0.700 nan 8.280 nan 0.000 0.522 177 S N -0.325 115.418 115.700 0.072 0.000 2.382 177 S HA -0.201 4.270 4.470 0.001 0.000 0.228 177 S C 1.735 176.190 174.600 -0.243 0.000 1.027 177 S CA 1.661 59.761 58.200 -0.167 0.000 0.991 177 S CB -0.718 62.645 63.200 0.272 0.000 0.823 177 S HN 0.854 nan 8.310 nan 0.000 0.469 178 T N -0.652 113.820 114.554 -0.137 0.000 3.010 178 T HA 0.325 4.676 4.350 0.001 0.000 0.252 178 T C 1.714 176.265 174.700 -0.248 0.000 1.047 178 T CA 0.318 62.231 62.100 -0.312 0.000 1.140 178 T CB -0.440 68.353 68.868 -0.124 0.000 0.885 178 T HN 0.372 nan 8.240 nan 0.000 0.464 179 L N 0.260 121.369 121.223 -0.190 0.000 2.515 179 L HA 0.450 4.791 4.340 0.001 0.000 0.223 179 L C 2.100 178.911 176.870 -0.098 0.000 1.079 179 L CA 0.422 55.147 54.840 -0.192 0.000 0.857 179 L CB -0.149 41.701 42.059 -0.350 0.000 1.050 179 L HN 0.577 nan 8.230 nan 0.000 0.476 180 G N 1.158 109.927 108.800 -0.050 0.000 2.155 180 G HA2 -0.305 3.656 3.960 0.001 0.000 0.257 180 G HA3 -0.305 3.656 3.960 0.001 0.000 0.257 180 G C 0.466 175.390 174.900 0.040 0.000 0.983 180 G CA 0.526 45.611 45.100 -0.025 0.000 0.676 180 G HN 0.400 nan 8.290 nan 0.000 0.528 181 T N -1.111 113.508 114.554 0.108 0.000 2.813 181 T HA 0.629 4.980 4.350 0.001 0.000 0.297 181 T C 0.534 175.367 174.700 0.223 0.000 1.036 181 T CA -0.281 61.906 62.100 0.146 0.000 1.044 181 T CB 1.917 70.900 68.868 0.192 0.000 0.993 181 T HN 0.486 nan 8.240 nan 0.000 0.535 182 I N 1.259 121.914 120.570 0.143 0.000 2.404 182 I HA 0.503 4.674 4.170 0.001 0.000 0.293 182 I C 0.762 176.968 176.117 0.148 0.000 0.992 182 I CA -1.290 60.085 61.300 0.126 0.000 1.149 182 I CB 1.506 39.532 38.000 0.043 0.000 1.315 182 I HN 0.915 nan 8.210 nan 0.000 0.446 183 A N 8.356 131.309 122.820 0.221 0.000 2.483 183 A HA 0.310 4.631 4.320 0.001 0.000 0.238 183 A C -2.103 175.542 177.584 0.102 0.000 1.070 183 A CA -0.873 51.294 52.037 0.217 0.000 0.770 183 A CB -0.468 18.693 19.000 0.268 0.000 1.008 183 A HN 0.517 nan 8.150 nan 0.000 0.497 184 P HA 0.159 nan 4.420 nan 0.000 0.237 184 P C 0.585 177.915 177.300 0.049 0.000 1.788 184 P CA -0.016 63.111 63.100 0.046 0.000 1.061 184 P CB 0.047 31.765 31.700 0.029 0.000 1.967 185 L N 1.343 122.595 121.223 0.049 0.000 2.046 185 L HA -0.194 4.147 4.340 0.001 0.000 0.208 185 L C 2.587 179.474 176.870 0.029 0.000 1.077 185 L CA 1.799 56.667 54.840 0.046 0.000 0.747 185 L CB -0.948 41.133 42.059 0.036 0.000 0.896 185 L HN 0.165 nan 8.230 nan 0.000 0.432 186 A N -0.105 122.725 122.820 0.017 0.000 1.902 186 A HA -0.259 4.061 4.320 0.001 0.000 0.217 186 A C 2.216 179.805 177.584 0.007 0.000 1.181 186 A CA 2.008 54.049 52.037 0.007 0.000 0.623 186 A CB -0.456 18.545 19.000 0.001 0.000 0.818 186 A HN 0.373 nan 8.150 nan 0.000 0.443 187 E N 0.040 120.245 120.200 0.009 0.000 2.107 187 E HA -0.051 4.300 4.350 0.001 0.000 0.191 187 E C 1.810 178.411 176.600 0.002 0.000 0.982 187 E CA 0.896 57.298 56.400 0.004 0.000 0.809 187 E CB -0.385 29.315 29.700 -0.001 0.000 0.756 187 E HN 0.598 nan 8.360 nan 0.000 0.459 188 L N -0.675 120.555 121.223 0.011 0.000 2.093 188 L HA -0.138 4.203 4.340 0.001 0.000 0.208 188 L C 2.343 179.231 176.870 0.030 0.000 1.085 188 L CA 0.650 55.496 54.840 0.010 0.000 0.755 188 L CB -0.338 41.749 42.059 0.047 0.000 0.904 188 L HN 0.072 nan 8.230 nan 0.000 0.435 189 V N 0.137 120.070 119.914 0.033 0.000 2.295 189 V HA -0.274 3.847 4.120 0.001 0.000 0.246 189 V C 2.251 178.363 176.094 0.031 0.000 1.049 189 V CA 1.809 64.129 62.300 0.033 0.000 1.024 189 V CB -0.615 31.213 31.823 0.009 0.000 0.648 189 V HN 0.491 nan 8.190 nan 0.000 0.447 190 N N 0.290 119.002 118.700 0.020 0.000 2.069 190 N HA -0.142 4.599 4.740 0.001 0.000 0.191 190 N C 1.745 177.284 175.510 0.049 0.000 1.031 190 N CA 1.777 54.839 53.050 0.020 0.000 0.852 190 N CB -0.446 38.047 38.487 0.010 0.000 1.018 190 N HN 0.433 nan 8.380 nan 0.000 0.423 191 I N 0.933 121.540 120.570 0.061 0.000 2.226 191 I HA -0.283 3.888 4.170 0.001 0.000 0.245 191 I C 2.448 178.667 176.117 0.171 0.000 1.100 191 I CA 1.257 62.636 61.300 0.131 0.000 1.374 191 I CB -0.386 37.612 38.000 -0.003 0.000 1.057 191 I HN 0.202 nan 8.210 nan 0.000 0.413 192 S N 0.942 116.700 115.700 0.096 0.000 2.368 192 S HA -0.229 4.242 4.470 0.001 0.000 0.225 192 S C 1.996 176.675 174.600 0.131 0.000 1.030 192 S CA 1.132 59.403 58.200 0.118 0.000 0.999 192 S CB -0.384 62.901 63.200 0.142 0.000 0.844 192 S HN 0.390 nan 8.310 nan 0.000 0.459 193 K N 0.952 121.409 120.400 0.095 0.000 2.057 193 K HA -0.032 4.289 4.320 0.001 0.000 0.206 193 K C 2.473 179.084 176.600 0.018 0.000 1.050 193 K CA 1.428 57.748 56.287 0.056 0.000 0.935 193 K CB -0.224 32.289 32.500 0.021 0.000 0.715 193 K HN 0.595 nan 8.250 nan 0.000 0.439 194 E N -0.054 120.148 120.200 0.003 0.000 2.110 194 E HA -0.157 4.194 4.350 0.001 0.000 0.193 194 E C 0.940 177.379 176.600 -0.269 0.000 0.988 194 E CA 1.143 57.454 56.400 -0.148 0.000 0.804 194 E CB 0.102 29.690 29.700 -0.187 0.000 0.745 194 E HN 0.234 nan 8.360 nan 0.000 0.458 195 F N -0.698 119.226 119.950 -0.043 0.000 2.664 195 F HA 0.309 4.836 4.527 0.001 0.000 0.303 195 F C 1.139 176.927 175.800 -0.019 0.000 1.092 195 F CA 0.379 58.351 58.000 -0.047 0.000 1.305 195 F CB 1.262 40.206 39.000 -0.093 0.000 1.054 195 F HN 0.104 nan 8.300 nan 0.000 0.565 196 G N 1.018 109.890 108.800 0.121 0.000 2.295 196 G HA2 -0.293 3.668 3.960 0.001 0.000 0.287 196 G HA3 -0.293 3.668 3.960 0.001 0.000 0.287 196 G C -0.117 174.837 174.900 0.091 0.000 1.055 196 G CA 0.020 45.173 45.100 0.089 0.000 0.922 196 G HN 0.350 nan 8.290 nan 0.000 0.503 197 C N 0.018 119.377 119.300 0.099 0.000 2.365 197 C HA 0.888 5.349 4.460 0.001 0.000 0.349 197 C C 1.125 176.086 174.990 -0.049 0.000 1.191 197 C CA 0.008 59.063 59.018 0.062 0.000 2.114 197 C CB 1.233 29.023 27.740 0.083 0.000 2.367 197 C HN 1.169 nan 8.230 nan 0.000 0.530 198 A N 1.803 124.544 122.820 -0.132 0.000 2.327 198 A HA 0.671 4.992 4.320 0.001 0.000 0.283 198 A C -0.826 176.767 177.584 0.015 0.000 1.127 198 A CA -0.222 51.588 52.037 -0.378 0.000 0.810 198 A CB 0.346 19.247 19.000 -0.165 0.000 1.066 198 A HN 0.793 nan 8.150 nan 0.000 0.492 199 L N 2.336 123.684 121.223 0.209 0.000 2.322 199 L HA 0.669 5.010 4.340 0.001 0.000 0.281 199 L C -0.886 176.200 176.870 0.361 0.000 1.014 199 L CA -0.436 54.573 54.840 0.282 0.000 0.815 199 L CB 1.384 43.605 42.059 0.271 0.000 1.247 199 L HN 0.673 nan 8.230 nan 0.000 0.421 200 L N 5.978 127.373 121.223 0.287 0.000 2.343 200 L HA 0.695 5.036 4.340 0.001 0.000 0.278 200 L C -1.458 175.516 176.870 0.173 0.000 0.996 200 L CA -0.558 54.447 54.840 0.275 0.000 0.831 200 L CB 1.716 43.879 42.059 0.174 0.000 1.232 200 L HN 0.441 nan 8.230 nan 0.000 0.413 201 V N 3.825 123.830 119.914 0.152 0.000 2.409 201 V HA 0.286 4.407 4.120 0.001 0.000 0.291 201 V C -0.472 175.640 176.094 0.030 0.000 1.020 201 V CA -0.662 61.687 62.300 0.082 0.000 0.848 201 V CB 1.605 33.475 31.823 0.077 0.000 0.990 201 V HN 0.637 nan 8.190 nan 0.000 0.430 202 D N 4.041 124.444 120.400 0.004 0.000 2.339 202 D HA 0.157 4.798 4.640 0.001 0.000 0.241 202 D C 0.525 176.799 176.300 -0.044 0.000 1.183 202 D CA -0.086 53.905 54.000 -0.015 0.000 0.859 202 D CB 1.194 41.987 40.800 -0.012 0.000 1.067 202 D HN 0.612 nan 8.370 nan 0.000 0.484 203 E N 2.134 122.305 120.200 -0.049 0.000 2.370 203 E HA 0.051 4.402 4.350 0.001 0.000 0.194 203 E C 1.145 177.723 176.600 -0.036 0.000 1.057 203 E CA -0.118 56.245 56.400 -0.063 0.000 1.011 203 E CB 0.444 30.074 29.700 -0.117 0.000 1.132 203 E HN 0.376 nan 8.360 nan 0.000 0.450 204 S N 0.488 116.144 115.700 -0.073 0.000 2.387 204 S HA -0.151 4.320 4.470 0.001 0.000 0.230 204 S C 1.347 175.828 174.600 -0.199 0.000 1.035 204 S CA 1.016 59.115 58.200 -0.168 0.000 1.014 204 S CB -0.119 62.876 63.200 -0.342 0.000 0.836 204 S HN 0.500 nan 8.310 nan 0.000 0.466 205 H N -0.138 118.994 119.070 0.104 0.000 2.549 205 H HA 0.307 4.864 4.556 0.001 0.000 0.279 205 H C 1.561 176.900 175.328 0.018 0.000 1.018 205 H CA 0.832 56.964 56.048 0.140 0.000 1.175 205 H CB 0.267 30.082 29.762 0.088 0.000 1.485 205 H HN 0.505 nan 8.280 nan 0.000 0.543 206 S N -0.410 115.329 115.700 0.065 0.000 2.593 206 S HA 0.053 4.524 4.470 0.001 0.000 0.235 206 S C 0.615 175.297 174.600 0.137 0.000 1.059 206 S CA -0.423 57.769 58.200 -0.013 0.000 0.953 206 S CB 0.107 63.169 63.200 -0.230 0.000 0.897 206 S HN 0.028 nan 8.310 nan 0.000 0.507 207 L N 3.500 124.805 121.223 0.136 0.000 2.462 207 L HA 0.564 4.905 4.340 0.001 0.000 0.272 207 L C 1.275 178.350 176.870 0.341 0.000 1.166 207 L CA 1.831 56.799 54.840 0.213 0.000 0.880 207 L CB -0.103 42.082 42.059 0.210 0.000 1.142 207 L HN 0.600 nan 8.230 nan 0.000 0.473 208 G N 2.242 111.250 108.800 0.346 0.000 2.383 208 G HA2 -0.390 3.571 3.960 0.001 0.000 0.229 208 G HA3 -0.390 3.571 3.960 0.001 0.000 0.229 208 G C 0.866 175.874 174.900 0.181 0.000 1.089 208 G CA 0.801 46.056 45.100 0.259 0.000 0.640 208 G HN 0.902 nan 8.290 nan 0.000 0.510 209 T N -2.209 112.472 114.554 0.212 0.000 3.051 209 T HA 0.427 4.778 4.350 0.001 0.000 0.255 209 T C 0.854 175.521 174.700 -0.054 0.000 1.085 209 T CA 1.395 63.560 62.100 0.108 0.000 1.109 209 T CB 0.216 69.159 68.868 0.126 0.000 0.921 209 T HN 0.634 nan 8.240 nan 0.000 0.488 210 H N -0.017 119.071 119.070 0.030 0.000 2.797 210 H HA 0.657 5.214 4.556 0.002 0.000 0.372 210 H C 0.692 176.016 175.328 -0.006 0.000 1.168 210 H CA 0.081 56.132 56.048 0.005 0.000 1.163 210 H CB 1.458 31.216 29.762 -0.008 0.000 1.778 210 H HN 0.531 nan 8.280 nan 0.000 0.551 211 G N 1.008 109.861 108.800 0.090 0.000 2.795 211 G HA2 -0.158 3.803 3.960 0.001 0.000 0.664 211 G HA3 -0.158 3.803 3.960 0.001 0.000 0.664 211 G C -2.708 172.193 174.900 0.002 0.000 1.381 211 G CA -0.981 44.133 45.100 0.022 0.000 0.853 211 G HN 0.626 nan 8.290 nan 0.000 0.545 212 P HA 0.226 nan 4.420 nan 0.000 0.271 212 P C 0.349 177.663 177.300 0.024 0.000 1.226 212 P CA 0.235 63.334 63.100 -0.002 0.000 0.765 212 P CB 0.395 32.086 31.700 -0.016 0.000 0.835 213 N N 2.896 121.642 118.700 0.077 0.000 2.713 213 N HA -0.213 4.528 4.740 0.001 0.000 0.251 213 N C 0.987 176.660 175.510 0.272 0.000 1.117 213 N CA 1.915 55.065 53.050 0.167 0.000 0.770 213 N CB -1.914 36.712 38.487 0.231 0.000 1.137 213 N HN 0.873 nan 8.380 nan 0.000 0.566 214 G N -1.684 107.213 108.800 0.163 0.000 2.136 214 G HA2 -0.191 3.769 3.960 0.001 0.000 0.242 214 G HA3 -0.191 3.769 3.960 0.001 0.000 0.242 214 G C 0.979 175.957 174.900 0.129 0.000 0.989 214 G CA 0.865 46.092 45.100 0.211 0.000 0.682 214 G HN 1.086 nan 8.290 nan 0.000 0.522 215 A N -0.596 122.077 122.820 -0.245 0.000 2.172 215 A HA 0.563 4.884 4.320 0.001 0.000 0.216 215 A C 2.141 179.484 177.584 -0.400 0.000 1.154 215 A CA 2.108 53.672 52.037 -0.788 0.000 0.701 215 A CB -0.228 18.354 19.000 -0.697 0.000 0.789 215 A HN 2.685 nan 8.150 nan 0.000 0.465 216 G N -2.808 105.906 108.800 -0.145 0.000 2.423 216 G HA2 0.091 4.051 3.960 0.001 0.000 0.684 216 G HA3 0.091 4.051 3.960 0.001 0.000 0.684 216 G C 0.058 174.935 174.900 -0.038 0.000 1.309 216 G CA -0.209 44.845 45.100 -0.076 0.000 0.950 216 G HN 0.662 nan 8.290 nan 0.000 0.587 217 L N 0.258 121.454 121.223 -0.044 0.000 2.109 217 L HA 0.305 4.646 4.340 0.001 0.000 0.207 217 L C 2.890 179.741 176.870 -0.030 0.000 1.086 217 L CA 2.000 56.819 54.840 -0.035 0.000 0.760 217 L CB -0.689 41.313 42.059 -0.094 0.000 0.910 217 L HN 0.623 nan 8.230 nan 0.000 0.437 218 L N -0.853 120.349 121.223 -0.034 0.000 2.012 218 L HA -0.241 4.100 4.340 0.001 0.000 0.210 218 L C 2.648 179.495 176.870 -0.039 0.000 1.073 218 L CA 1.360 56.191 54.840 -0.015 0.000 0.748 218 L CB -0.965 41.119 42.059 0.042 0.000 0.891 218 L HN 0.348 nan 8.230 nan 0.000 0.431 219 A N -0.291 122.491 122.820 -0.063 0.000 1.902 219 A HA -0.272 4.049 4.320 0.001 0.000 0.217 219 A C 2.250 179.799 177.584 -0.058 0.000 1.181 219 A CA 1.913 53.899 52.037 -0.084 0.000 0.623 219 A CB -0.547 18.368 19.000 -0.141 0.000 0.818 219 A HN 0.488 nan 8.150 nan 0.000 0.443 220 E N -0.256 119.922 120.200 -0.036 0.000 2.085 220 E HA -0.146 4.205 4.350 0.001 0.000 0.194 220 E C 1.558 178.150 176.600 -0.013 0.000 0.994 220 E CA 1.174 57.567 56.400 -0.011 0.000 0.801 220 E CB -0.172 29.542 29.700 0.024 0.000 0.743 220 E HN 0.632 nan 8.360 nan 0.000 0.453 221 L N -0.592 120.621 121.223 -0.016 0.000 2.591 221 L HA 0.213 4.554 4.340 0.001 0.000 0.228 221 L C 1.230 178.083 176.870 -0.028 0.000 1.133 221 L CA 0.267 55.097 54.840 -0.016 0.000 0.880 221 L CB 0.189 42.241 42.059 -0.011 0.000 1.033 221 L HN 0.346 nan 8.230 nan 0.000 0.450 222 G N 0.815 109.591 108.800 -0.040 0.000 2.246 222 G HA2 -0.279 3.681 3.960 0.001 0.000 0.273 222 G HA3 -0.279 3.681 3.960 0.001 0.000 0.273 222 G C 0.500 175.360 174.900 -0.066 0.000 1.055 222 G CA 0.279 45.347 45.100 -0.054 0.000 0.851 222 G HN 0.381 nan 8.290 nan 0.000 0.500 223 L N -0.421 120.761 121.223 -0.068 0.000 2.693 223 L HA 0.119 4.460 4.340 0.001 0.000 0.235 223 L C 2.627 179.420 176.870 -0.127 0.000 1.127 223 L CA 0.678 55.472 54.840 -0.077 0.000 0.914 223 L CB -0.127 41.907 42.059 -0.041 0.000 1.193 223 L HN 0.254 nan 8.230 nan 0.000 0.502 224 T N 0.060 114.518 114.554 -0.161 0.000 2.620 224 T HA -0.212 4.139 4.350 0.001 0.000 0.267 224 T C 1.803 176.212 174.700 -0.485 0.000 1.044 224 T CA 1.370 63.281 62.100 -0.315 0.000 1.161 224 T CB -0.161 68.530 68.868 -0.294 0.000 0.862 224 T HN 0.194 nan 8.240 nan 0.000 0.438 225 R N 1.306 121.603 120.500 -0.339 0.000 2.323 225 R HA 0.131 4.472 4.340 0.001 0.000 0.198 225 R C 1.352 177.475 176.300 -0.295 0.000 0.988 225 R CA 0.440 56.343 56.100 -0.327 0.000 1.041 225 R CB -0.339 29.828 30.300 -0.222 0.000 0.926 225 R HN 0.623 nan 8.270 nan 0.000 0.476 226 E N -0.347 119.693 120.200 -0.267 0.000 2.526 226 E HA 0.133 4.483 4.350 0.001 0.000 0.208 226 E C -0.470 175.967 176.600 -0.272 0.000 0.997 226 E CA -0.060 56.200 56.400 -0.233 0.000 0.961 226 E CB 1.144 30.761 29.700 -0.138 0.000 1.030 226 E HN -0.138 nan 8.360 nan 0.000 0.483 227 V N 1.177 120.920 119.914 -0.285 0.000 2.495 227 V HA 0.127 4.248 4.120 0.001 0.000 0.298 227 V C 0.218 176.188 176.094 -0.207 0.000 1.031 227 V CA -0.566 61.647 62.300 -0.144 0.000 0.871 227 V CB 1.383 33.265 31.823 0.098 0.000 0.988 227 V HN 0.178 nan 8.190 nan 0.000 0.432 228 H N 3.481 122.486 119.070 -0.108 0.000 2.333 228 H HA 0.212 4.769 4.556 0.001 0.000 0.302 228 H C -0.355 174.660 175.328 -0.520 0.000 1.075 228 H CA 1.482 57.258 56.048 -0.452 0.000 1.348 228 H CB 0.015 29.347 29.762 -0.717 0.000 1.393 228 H HN 0.506 nan 8.280 nan 0.000 0.509 229 F N -0.325 119.868 119.950 0.405 0.000 2.578 229 F HA 0.438 4.966 4.527 0.001 0.000 0.311 229 F C -0.366 175.513 175.800 0.132 0.000 1.094 229 F CA -1.005 57.155 58.000 0.267 0.000 0.923 229 F CB 1.953 41.047 39.000 0.156 0.000 1.230 229 F HN -0.093 nan 8.300 nan 0.000 0.450 230 M N 2.900 122.532 119.600 0.054 0.000 2.386 230 M HA 0.650 5.131 4.480 0.001 0.000 0.293 230 M C -1.231 175.128 176.300 0.098 0.000 1.120 230 M CA -0.224 55.003 55.300 -0.121 0.000 0.909 230 M CB 2.349 34.536 32.600 -0.688 0.000 1.661 230 M HN 0.835 nan 8.290 nan 0.000 0.452 231 T N 1.198 115.820 114.554 0.114 0.000 2.916 231 T HA 0.992 5.343 4.350 0.001 0.000 0.292 231 T C -0.968 173.849 174.700 0.195 0.000 1.064 231 T CA -0.704 61.512 62.100 0.193 0.000 1.011 231 T CB 2.032 70.938 68.868 0.062 0.000 1.152 231 T HN 0.984 nan 8.240 nan 0.000 0.510 232 A N 0.831 123.796 122.820 0.242 0.000 2.555 232 A HA 0.703 5.024 4.320 0.001 0.000 0.297 232 A C -0.146 177.488 177.584 0.083 0.000 1.060 232 A CA -0.703 51.430 52.037 0.159 0.000 0.710 232 A CB 1.369 20.515 19.000 0.243 0.000 1.282 232 A HN 1.165 nan 8.150 nan 0.000 0.399 233 S N 0.951 116.663 115.700 0.019 0.000 2.549 233 S HA 0.336 4.807 4.470 0.001 0.000 0.283 233 S C 0.668 175.303 174.600 0.059 0.000 1.320 233 S CA -0.272 57.939 58.200 0.018 0.000 1.058 233 S CB -0.140 63.045 63.200 -0.024 0.000 0.882 233 S HN 0.614 nan 8.310 nan 0.000 0.498 234 L N 4.021 125.281 121.223 0.062 0.000 2.629 234 L HA 0.254 4.595 4.340 0.001 0.000 0.230 234 L C 1.790 178.779 176.870 0.199 0.000 1.151 234 L CA 0.106 55.017 54.840 0.119 0.000 0.924 234 L CB -0.341 41.739 42.059 0.035 0.000 1.137 234 L HN 0.799 nan 8.230 nan 0.000 0.457 235 A N -0.780 122.109 122.820 0.115 0.000 2.379 235 A HA 0.144 4.465 4.320 0.001 0.000 0.236 235 A C 1.379 178.990 177.584 0.045 0.000 1.272 235 A CA 0.083 52.167 52.037 0.079 0.000 0.886 235 A CB -0.044 18.976 19.000 0.034 0.000 0.962 235 A HN 0.050 nan 8.150 nan 0.000 0.504 236 K N -0.988 119.451 120.400 0.065 0.000 4.259 236 K HA 0.217 4.538 4.320 0.001 0.000 0.182 236 K C 1.563 178.183 176.600 0.033 0.000 1.151 236 K CA 0.994 57.267 56.287 -0.025 0.000 1.809 236 K CB -1.365 31.142 32.500 0.012 0.000 2.506 236 K HN 0.076 nan 8.250 nan 0.000 0.516 237 T N 1.791 116.457 114.554 0.187 0.000 2.803 237 T HA -0.066 4.284 4.350 0.001 0.000 0.269 237 T C 1.710 176.457 174.700 0.078 0.000 1.052 237 T CA 1.328 63.534 62.100 0.177 0.000 1.136 237 T CB -0.304 68.713 68.868 0.247 0.000 0.864 237 T HN 0.110 nan 8.240 nan 0.000 0.467 238 F N 1.216 121.227 119.950 0.102 0.000 2.748 238 F HA 0.376 4.904 4.527 0.002 0.000 0.299 238 F C 1.650 177.515 175.800 0.108 0.000 1.154 238 F CA -0.030 58.026 58.000 0.093 0.000 1.446 238 F CB -0.543 38.520 39.000 0.105 0.000 1.112 238 F HN 0.158 nan 8.300 nan 0.000 0.584 239 A N -0.243 122.705 122.820 0.215 0.000 2.640 239 A HA -0.294 4.027 4.320 0.001 0.000 0.300 239 A C -0.395 177.334 177.584 0.242 0.000 1.499 239 A CA 0.968 53.099 52.037 0.155 0.000 0.759 239 A CB -2.595 16.467 19.000 0.103 0.000 1.048 239 A HN 0.491 nan 8.150 nan 0.000 0.450 240 Y N -2.072 118.287 120.300 0.099 0.000 2.544 240 Y HA 0.564 5.115 4.550 0.001 0.000 0.342 240 Y C 0.229 176.158 175.900 0.049 0.000 1.062 240 Y CA -0.907 57.237 58.100 0.073 0.000 1.023 240 Y CB 1.185 39.694 38.460 0.083 0.000 1.308 240 Y HN 0.347 nan 8.280 nan 0.000 0.457 241 R N 3.540 123.730 120.500 -0.517 0.000 2.893 241 R HA 0.664 5.005 4.340 0.001 0.000 0.243 241 R C -1.280 174.986 176.300 -0.055 0.000 1.481 241 R CA 0.471 56.422 56.100 -0.250 0.000 1.250 241 R CB -0.716 29.399 30.300 -0.308 0.000 1.213 241 R HN 0.681 nan 8.270 nan 0.000 0.609 242 A N 1.187 124.051 122.820 0.075 0.000 2.536 242 A HA 0.758 5.079 4.320 0.001 0.000 0.293 242 A C -1.074 176.534 177.584 0.040 0.000 1.119 242 A CA -0.412 51.676 52.037 0.085 0.000 0.654 242 A CB 1.339 20.435 19.000 0.159 0.000 1.291 242 A HN 0.591 nan 8.150 nan 0.000 0.439 243 G N -1.726 107.066 108.800 -0.013 0.000 2.766 243 G HA2 0.927 4.888 3.960 0.001 0.000 0.288 243 G HA3 0.927 4.888 3.960 0.001 0.000 0.288 243 G C -0.844 173.959 174.900 -0.162 0.000 1.408 243 G CA 0.086 45.157 45.100 -0.049 0.000 0.852 243 G HN 2.158 nan 8.290 nan 0.000 0.487 244 A N -0.603 122.078 122.820 -0.232 0.000 2.574 244 A HA 0.755 5.076 4.320 0.001 0.000 0.297 244 A C -1.302 175.999 177.584 -0.470 0.000 1.062 244 A CA -0.527 51.197 52.037 -0.522 0.000 0.686 244 A CB 1.223 19.616 19.000 -1.012 0.000 1.285 244 A HN 0.711 nan 8.150 nan 0.000 0.403 245 I N 1.948 122.228 120.570 -0.483 0.000 2.378 245 I HA 0.371 4.542 4.170 0.001 0.000 0.291 245 I C -0.741 175.189 176.117 -0.312 0.000 0.992 245 I CA -0.330 60.824 61.300 -0.243 0.000 1.154 245 I CB 1.272 39.189 38.000 -0.139 0.000 1.315 245 I HN 0.587 nan 8.210 nan 0.000 0.448 246 W N 4.959 126.179 121.300 -0.134 0.000 2.520 246 W HA 0.523 5.184 4.660 0.002 0.000 0.323 246 W C -0.819 175.719 176.519 0.031 0.000 1.062 246 W CA -0.520 56.734 57.345 -0.152 0.000 1.215 246 W CB 2.112 31.247 29.460 -0.541 0.000 1.340 246 W HN 0.372 nan 8.180 nan 0.000 0.516 247 C N 2.250 121.804 119.300 0.422 0.000 2.547 247 C HA 0.249 4.710 4.460 0.001 0.000 0.313 247 C C 0.713 175.938 174.990 0.391 0.000 1.191 247 C CA -0.728 58.547 59.018 0.427 0.000 1.474 247 C CB 1.494 29.442 27.740 0.346 0.000 2.081 247 C HN 0.538 nan 8.230 nan 0.000 0.476 248 N N 2.807 121.641 118.700 0.224 0.000 2.575 248 N HA 0.179 4.920 4.740 0.001 0.000 0.275 248 N C -0.209 175.291 175.510 -0.016 0.000 1.202 248 N CA 0.127 53.193 53.050 0.025 0.000 0.945 248 N CB -0.206 38.163 38.487 -0.195 0.000 1.247 248 N HN 0.960 nan 8.380 nan 0.000 0.510 249 N N -1.709 117.023 118.700 0.053 0.000 3.496 249 N HA 0.039 4.780 4.740 0.001 0.000 0.331 249 N C -0.203 175.367 175.510 0.100 0.000 1.532 249 N CA -0.595 52.489 53.050 0.057 0.000 0.863 249 N CB 0.437 38.952 38.487 0.046 0.000 1.927 249 N HN -0.192 nan 8.380 nan 0.000 0.529 250 E N -0.027 120.235 120.200 0.104 0.000 2.444 250 E HA 0.173 4.524 4.350 0.001 0.000 0.191 250 E C 0.487 177.159 176.600 0.120 0.000 1.041 250 E CA -0.073 56.386 56.400 0.098 0.000 0.883 250 E CB -0.288 29.456 29.700 0.073 0.000 1.024 250 E HN 0.372 nan 8.360 nan 0.000 0.470 251 V N 1.749 121.769 119.914 0.176 0.000 2.490 251 V HA -0.231 3.890 4.120 0.001 0.000 0.250 251 V C 1.721 177.883 176.094 0.113 0.000 1.061 251 V CA 1.764 64.172 62.300 0.180 0.000 1.064 251 V CB -0.671 31.344 31.823 0.321 0.000 0.670 251 V HN 0.281 nan 8.190 nan 0.000 0.461 252 N N 0.032 118.795 118.700 0.105 0.000 2.520 252 N HA -0.077 4.664 4.740 0.001 0.000 0.185 252 N C 1.861 177.386 175.510 0.025 0.000 1.068 252 N CA 0.732 53.804 53.050 0.037 0.000 0.911 252 N CB -0.267 38.231 38.487 0.018 0.000 0.961 252 N HN 0.487 nan 8.380 nan 0.000 0.446 253 R N -0.690 119.849 120.500 0.066 0.000 2.115 253 R HA 0.043 4.384 4.340 0.001 0.000 0.230 253 R C 1.623 178.024 176.300 0.168 0.000 1.111 253 R CA 0.964 57.125 56.100 0.101 0.000 0.976 253 R CB -0.061 30.296 30.300 0.095 0.000 0.870 253 R HN 0.280 nan 8.270 nan 0.000 0.445 254 C N -0.926 118.451 119.300 0.128 0.000 2.558 254 C HA 0.123 4.584 4.460 0.001 0.000 0.288 254 C C 2.550 177.600 174.990 0.099 0.000 1.338 254 C CA -0.303 58.813 59.018 0.163 0.000 1.760 254 C CB -0.154 27.647 27.740 0.102 0.000 2.159 254 C HN 0.208 nan 8.230 nan 0.000 0.518 255 V N 2.639 122.555 119.914 0.004 0.000 2.278 255 V HA -0.198 3.923 4.120 0.001 0.000 0.251 255 V C -0.282 175.723 176.094 -0.149 0.000 1.062 255 V CA 2.467 64.728 62.300 -0.065 0.000 1.038 255 V CB -1.899 29.872 31.823 -0.087 0.000 0.646 255 V HN 0.360 nan 8.190 nan 0.000 0.447 256 P HA -0.123 nan 4.420 nan 0.000 0.221 256 P C 1.099 177.986 177.300 -0.688 0.000 1.145 256 P CA 1.558 64.311 63.100 -0.579 0.000 0.795 256 P CB -0.132 31.036 31.700 -0.886 0.000 0.775 257 F N -3.098 116.790 119.950 -0.104 0.000 2.678 257 F HA 0.296 4.824 4.527 0.002 0.000 0.305 257 F C 1.834 177.595 175.800 -0.066 0.000 1.090 257 F CA 0.089 58.020 58.000 -0.115 0.000 1.272 257 F CB -0.072 38.870 39.000 -0.097 0.000 1.060 257 F HN -0.172 nan 8.300 nan 0.000 0.576 258 I N -2.035 118.581 120.570 0.077 0.000 3.673 258 I HA 0.026 4.197 4.170 0.001 0.000 0.281 258 I C 1.189 177.349 176.117 0.072 0.000 1.182 258 I CA 0.090 61.436 61.300 0.076 0.000 1.391 258 I CB 0.059 38.083 38.000 0.040 0.000 1.383 258 I HN -0.124 nan 8.210 nan 0.000 0.456 259 S N 0.808 116.520 115.700 0.020 0.000 2.546 259 S HA -0.032 4.439 4.470 0.001 0.000 0.290 259 S C 1.083 175.805 174.600 0.202 0.000 1.262 259 S CA -0.083 58.143 58.200 0.043 0.000 1.083 259 S CB 0.185 63.379 63.200 -0.011 0.000 0.859 259 S HN 0.156 nan 8.310 nan 0.000 0.495 260 Y N 5.414 125.777 120.300 0.104 0.000 2.145 260 Y HA 0.049 4.600 4.550 0.001 0.000 0.286 260 Y C -0.508 175.530 175.900 0.230 0.000 1.145 260 Y CA 0.763 59.014 58.100 0.253 0.000 1.148 260 Y CB -2.208 36.404 38.460 0.254 0.000 0.981 260 Y HN 0.596 nan 8.280 nan 0.000 0.507 261 P HA -0.141 nan 4.420 nan 0.000 0.216 261 P C 1.501 178.857 177.300 0.094 0.000 1.150 261 P CA 2.312 65.532 63.100 0.201 0.000 0.837 261 P CB -0.124 31.690 31.700 0.189 0.000 0.786 262 A N -1.067 121.771 122.820 0.031 0.000 1.930 262 A HA -0.141 4.180 4.320 0.001 0.000 0.217 262 A C 2.162 179.648 177.584 -0.162 0.000 1.175 262 A CA 1.337 53.325 52.037 -0.081 0.000 0.627 262 A CB -1.450 17.470 19.000 -0.134 0.000 0.815 262 A HN 0.126 nan 8.150 nan 0.000 0.443 263 I N -2.489 117.967 120.570 -0.190 0.000 2.296 263 I HA -0.094 4.077 4.170 0.001 0.000 0.242 263 I C 1.778 177.604 176.117 -0.486 0.000 1.087 263 I CA 1.156 62.175 61.300 -0.470 0.000 1.393 263 I CB -0.162 37.385 38.000 -0.755 0.000 1.093 263 I HN 0.300 nan 8.210 nan 0.000 0.421 264 F N -0.247 119.675 119.950 -0.047 0.000 2.749 264 F HA 0.202 4.729 4.527 0.001 0.000 0.300 264 F C 1.080 176.877 175.800 -0.004 0.000 1.103 264 F CA -0.032 57.943 58.000 -0.042 0.000 1.342 264 F CB 0.240 39.186 39.000 -0.089 0.000 1.098 264 F HN -0.178 nan 8.300 nan 0.000 0.586 265 S N -0.278 115.504 115.700 0.136 0.000 2.501 265 S HA 0.381 4.852 4.470 0.001 0.000 0.301 265 S C 0.048 174.689 174.600 0.067 0.000 1.096 265 S CA -0.740 57.523 58.200 0.105 0.000 1.063 265 S CB 1.336 64.598 63.200 0.103 0.000 1.042 265 S HN -0.029 nan 8.310 nan 0.000 0.494 266 S N 2.063 117.815 115.700 0.087 0.000 2.568 266 S HA 0.125 4.596 4.470 0.001 0.000 0.282 266 S C 0.670 175.294 174.600 0.040 0.000 1.338 266 S CA -0.200 58.053 58.200 0.089 0.000 1.045 266 S CB 0.619 63.916 63.200 0.162 0.000 0.873 266 S HN 0.755 nan 8.310 nan 0.000 0.516 267 T N 2.103 116.658 114.554 0.001 0.000 2.788 267 T HA 0.335 4.686 4.350 0.001 0.000 0.287 267 T C 0.247 174.910 174.700 -0.062 0.000 1.007 267 T CA -0.750 61.321 62.100 -0.047 0.000 1.005 267 T CB -0.095 68.727 68.868 -0.077 0.000 1.012 267 T HN 0.387 nan 8.240 nan 0.000 0.530 268 L N 2.770 123.946 121.223 -0.079 0.000 2.483 268 L HA 0.274 4.615 4.340 0.001 0.000 0.276 268 L C 0.396 177.157 176.870 -0.181 0.000 1.213 268 L CA -0.399 54.377 54.840 -0.106 0.000 0.843 268 L CB 0.013 42.017 42.059 -0.093 0.000 1.107 268 L HN 0.520 nan 8.230 nan 0.000 0.487 269 L N 2.956 124.019 121.223 -0.268 0.000 2.421 269 L HA 0.232 4.573 4.340 0.001 0.000 0.263 269 L C -1.362 175.325 176.870 -0.305 0.000 1.122 269 L CA -1.593 53.057 54.840 -0.317 0.000 0.804 269 L CB 0.671 42.521 42.059 -0.347 0.000 1.150 269 L HN 0.381 nan 8.230 nan 0.000 0.457 270 P HA -0.230 nan 4.420 nan 0.000 0.216 270 P C 1.207 178.466 177.300 -0.068 0.000 1.150 270 P CA 1.507 64.552 63.100 -0.091 0.000 0.843 270 P CB -0.053 31.637 31.700 -0.017 0.000 0.787 271 Y N -0.085 120.195 120.300 -0.033 0.000 2.293 271 Y HA -0.049 4.502 4.550 0.001 0.000 0.291 271 Y C 1.831 177.703 175.900 -0.047 0.000 1.137 271 Y CA 0.824 58.909 58.100 -0.025 0.000 1.202 271 Y CB -1.516 36.946 38.460 0.003 0.000 0.990 271 Y HN 0.002 nan 8.280 nan 0.000 0.537 272 E N 1.347 121.196 120.200 -0.586 0.000 2.077 272 E HA -0.180 4.171 4.350 0.001 0.000 0.193 272 E C 2.492 178.859 176.600 -0.390 0.000 0.989 272 E CA 1.073 57.201 56.400 -0.454 0.000 0.800 272 E CB -0.302 29.187 29.700 -0.352 0.000 0.746 272 E HN 0.639 nan 8.360 nan 0.000 0.452 273 A N 1.803 124.465 122.820 -0.264 0.000 1.902 273 A HA -0.112 4.208 4.320 0.001 0.000 0.217 273 A C 2.455 179.947 177.584 -0.153 0.000 1.181 273 A CA 1.729 53.648 52.037 -0.198 0.000 0.623 273 A CB -0.647 18.267 19.000 -0.142 0.000 0.818 273 A HN 0.289 nan 8.150 nan 0.000 0.443 274 A N -0.473 122.286 122.820 -0.101 0.000 1.933 274 A HA 0.103 4.424 4.320 0.001 0.000 0.218 274 A C 2.403 179.944 177.584 -0.071 0.000 1.175 274 A CA 1.933 53.937 52.037 -0.055 0.000 0.628 274 A CB -1.378 17.621 19.000 -0.002 0.000 0.814 274 A HN 0.752 nan 8.150 nan 0.000 0.444 275 G N -0.229 108.505 108.800 -0.109 0.000 2.422 275 G HA2 -0.167 3.794 3.960 0.001 0.000 0.218 275 G HA3 -0.167 3.794 3.960 0.001 0.000 0.218 275 G C 1.527 176.332 174.900 -0.159 0.000 1.146 275 G CA 1.036 46.059 45.100 -0.128 0.000 0.769 275 G HN 0.445 nan 8.290 nan 0.000 0.547 276 L N 0.077 121.168 121.223 -0.221 0.000 2.141 276 L HA -0.029 4.311 4.340 0.001 0.000 0.209 276 L C 2.877 179.733 176.870 -0.024 0.000 1.094 276 L CA 0.976 55.748 54.840 -0.113 0.000 0.763 276 L CB -0.327 41.636 42.059 -0.161 0.000 0.908 276 L HN 0.303 nan 8.230 nan 0.000 0.437 277 E N -0.502 119.665 120.200 -0.055 0.000 2.085 277 E HA -0.203 4.148 4.350 0.001 0.000 0.194 277 E C 2.094 178.666 176.600 -0.046 0.000 0.994 277 E CA 1.825 58.203 56.400 -0.038 0.000 0.801 277 E CB -0.178 29.500 29.700 -0.037 0.000 0.743 277 E HN 0.444 nan 8.360 nan 0.000 0.453 278 T N 0.581 115.101 114.554 -0.056 0.000 2.777 278 T HA -0.113 4.238 4.350 0.001 0.000 0.266 278 T C 2.037 176.665 174.700 -0.119 0.000 1.040 278 T CA 1.636 63.690 62.100 -0.077 0.000 1.141 278 T CB -0.373 68.457 68.868 -0.064 0.000 0.868 278 T HN 0.185 nan 8.240 nan 0.000 0.444 279 T N 2.752 117.246 114.554 -0.101 0.000 2.684 279 T HA -0.100 4.251 4.350 0.001 0.000 0.267 279 T C 1.893 176.458 174.700 -0.224 0.000 1.036 279 T CA 1.088 63.100 62.100 -0.146 0.000 1.148 279 T CB -0.561 68.287 68.868 -0.033 0.000 0.863 279 T HN 0.143 nan 8.240 nan 0.000 0.436 280 L N 1.449 122.619 121.223 -0.090 0.000 2.012 280 L HA -0.110 4.231 4.340 0.001 0.000 0.210 280 L C 2.291 179.015 176.870 -0.243 0.000 1.073 280 L CA 1.846 56.594 54.840 -0.153 0.000 0.748 280 L CB -0.736 41.298 42.059 -0.041 0.000 0.891 280 L HN 0.278 nan 8.230 nan 0.000 0.431 281 E N -0.403 119.702 120.200 -0.158 0.000 2.077 281 E HA -0.238 4.113 4.350 0.001 0.000 0.193 281 E C 2.255 178.776 176.600 -0.131 0.000 0.989 281 E CA 1.789 58.115 56.400 -0.122 0.000 0.800 281 E CB -0.266 29.385 29.700 -0.082 0.000 0.746 281 E HN 0.589 nan 8.360 nan 0.000 0.452 282 I N 0.923 121.386 120.570 -0.179 0.000 2.179 282 I HA -0.284 3.887 4.170 0.001 0.000 0.242 282 I C 2.371 178.393 176.117 -0.157 0.000 1.088 282 I CA 1.057 62.244 61.300 -0.188 0.000 1.357 282 I CB -0.221 37.577 38.000 -0.337 0.000 1.051 282 I HN 0.105 nan 8.210 nan 0.000 0.409 283 I N 0.584 121.016 120.570 -0.230 0.000 2.163 283 I HA -0.314 3.857 4.170 0.001 0.000 0.243 283 I C 2.456 178.527 176.117 -0.077 0.000 1.085 283 I CA 1.572 62.749 61.300 -0.206 0.000 1.347 283 I CB -0.448 37.299 38.000 -0.423 0.000 1.044 283 I HN 0.262 nan 8.210 nan 0.000 0.408 284 E N 0.419 120.566 120.200 -0.089 0.000 2.130 284 E HA -0.234 4.116 4.350 0.001 0.000 0.196 284 E C 1.994 178.619 176.600 0.043 0.000 0.998 284 E CA 1.835 58.255 56.400 0.033 0.000 0.806 284 E CB -0.086 29.618 29.700 0.007 0.000 0.738 284 E HN 0.551 nan 8.360 nan 0.000 0.459 285 S N -0.539 115.163 115.700 0.003 0.000 2.556 285 S HA 0.285 4.756 4.470 0.001 0.000 0.216 285 S C 1.230 175.840 174.600 0.016 0.000 0.970 285 S CA 0.043 58.251 58.200 0.014 0.000 0.912 285 S CB 0.902 64.106 63.200 0.006 0.000 0.790 285 S HN 0.188 nan 8.310 nan 0.000 0.504 286 A N 1.575 124.402 122.820 0.012 0.000 2.728 286 A HA 0.273 4.594 4.320 0.001 0.000 0.258 286 A C 1.052 178.652 177.584 0.028 0.000 1.454 286 A CA -0.249 51.799 52.037 0.019 0.000 1.146 286 A CB -0.527 18.478 19.000 0.009 0.000 0.985 286 A HN 0.306 nan 8.150 nan 0.000 0.603 287 D N 0.760 121.177 120.400 0.028 0.000 2.123 287 D HA -0.157 4.484 4.640 0.001 0.000 0.196 287 D C 1.448 177.764 176.300 0.027 0.000 0.992 287 D CA 1.271 55.287 54.000 0.026 0.000 0.833 287 D CB 0.018 40.833 40.800 0.025 0.000 0.954 287 D HN 0.412 nan 8.370 nan 0.000 0.455 288 N N 0.634 119.351 118.700 0.029 0.000 2.142 288 N HA -0.075 4.666 4.740 0.001 0.000 0.186 288 N C 1.834 177.378 175.510 0.057 0.000 1.023 288 N CA 0.578 53.649 53.050 0.034 0.000 0.852 288 N CB -0.110 38.389 38.487 0.019 0.000 0.998 288 N HN 0.264 nan 8.380 nan 0.000 0.424 289 R N 0.779 121.311 120.500 0.052 0.000 2.081 289 R HA 0.032 4.373 4.340 0.001 0.000 0.235 289 R C 2.256 178.608 176.300 0.085 0.000 1.131 289 R CA 0.909 57.056 56.100 0.078 0.000 0.960 289 R CB -0.181 30.157 30.300 0.065 0.000 0.856 289 R HN 0.244 nan 8.270 nan 0.000 0.436 290 R N 0.566 121.093 120.500 0.044 0.000 2.091 290 R HA -0.189 4.152 4.340 0.001 0.000 0.238 290 R C 2.425 178.716 176.300 -0.014 0.000 1.136 290 R CA 1.601 57.701 56.100 0.001 0.000 0.959 290 R CB -0.222 30.067 30.300 -0.018 0.000 0.856 290 R HN 0.332 nan 8.270 nan 0.000 0.437 291 Q N -0.500 119.309 119.800 0.015 0.000 2.079 291 Q HA -0.231 4.110 4.340 0.001 0.000 0.200 291 Q C 1.991 178.012 176.000 0.034 0.000 0.974 291 Q CA 1.807 57.618 55.803 0.013 0.000 0.840 291 Q CB -0.045 28.710 28.738 0.029 0.000 0.898 291 Q HN 0.414 nan 8.270 nan 0.000 0.430 292 H N -0.125 118.938 119.070 -0.012 0.000 2.321 292 H HA -0.157 4.399 4.556 0.001 0.000 0.300 292 H C 1.837 177.163 175.328 -0.005 0.000 1.087 292 H CA 1.736 57.782 56.048 -0.003 0.000 1.319 292 H CB -0.248 29.518 29.762 0.007 0.000 1.379 292 H HN 0.286 nan 8.280 nan 0.000 0.501 293 L N 0.684 121.895 121.223 -0.020 0.000 2.012 293 L HA -0.148 4.193 4.340 0.001 0.000 0.210 293 L C 2.015 178.813 176.870 -0.119 0.000 1.073 293 L CA 2.530 57.328 54.840 -0.070 0.000 0.748 293 L CB -1.065 40.999 42.059 0.009 0.000 0.891 293 L HN 0.477 nan 8.230 nan 0.000 0.431 294 D N -1.014 119.321 120.400 -0.108 0.000 2.123 294 D HA -0.279 4.362 4.640 0.001 0.000 0.196 294 D C 2.393 178.633 176.300 -0.099 0.000 0.992 294 D CA 1.550 55.484 54.000 -0.109 0.000 0.833 294 D CB -0.144 40.588 40.800 -0.112 0.000 0.954 294 D HN 0.342 nan 8.370 nan 0.000 0.455 295 R N -0.692 119.739 120.500 -0.115 0.000 2.066 295 R HA -0.118 4.222 4.340 0.001 0.000 0.232 295 R C 2.101 178.318 176.300 -0.138 0.000 1.131 295 R CA 1.278 57.312 56.100 -0.110 0.000 0.955 295 R CB -0.097 30.145 30.300 -0.097 0.000 0.851 295 R HN 0.212 nan 8.270 nan 0.000 0.432 296 M N 0.385 119.848 119.600 -0.229 0.000 2.117 296 M HA -0.072 4.408 4.480 0.001 0.000 0.262 296 M C 2.422 178.661 176.300 -0.103 0.000 1.065 296 M CA 1.706 56.889 55.300 -0.194 0.000 1.114 296 M CB -1.121 31.312 32.600 -0.278 0.000 1.361 296 M HN 0.320 nan 8.290 nan 0.000 0.408 297 A N -0.133 122.632 122.820 -0.091 0.000 1.902 297 A HA -0.186 4.135 4.320 0.001 0.000 0.217 297 A C 2.396 179.953 177.584 -0.045 0.000 1.181 297 A CA 1.852 53.856 52.037 -0.055 0.000 0.623 297 A CB -0.701 18.268 19.000 -0.052 0.000 0.818 297 A HN 0.468 nan 8.150 nan 0.000 0.443 298 R N -0.133 120.338 120.500 -0.048 0.000 2.073 298 R HA -0.164 4.177 4.340 0.001 0.000 0.234 298 R C 2.306 178.586 176.300 -0.033 0.000 1.134 298 R CA 1.907 57.986 56.100 -0.035 0.000 0.952 298 R CB -0.281 29.999 30.300 -0.034 0.000 0.850 298 R HN 0.548 nan 8.270 nan 0.000 0.433 299 K N 0.246 120.622 120.400 -0.040 0.000 2.044 299 K HA -0.207 4.114 4.320 0.001 0.000 0.210 299 K C 2.063 178.647 176.600 -0.027 0.000 1.049 299 K CA 1.658 57.926 56.287 -0.032 0.000 0.927 299 K CB -0.210 32.267 32.500 -0.038 0.000 0.713 299 K HN 0.150 nan 8.250 nan 0.000 0.443 300 L N 1.584 122.789 121.223 -0.030 0.000 2.027 300 L HA -0.130 4.211 4.340 0.001 0.000 0.206 300 L C 2.227 179.079 176.870 -0.030 0.000 1.074 300 L CA 1.571 56.396 54.840 -0.025 0.000 0.745 300 L CB -0.381 41.666 42.059 -0.021 0.000 0.898 300 L HN 0.129 nan 8.230 nan 0.000 0.433 301 R N -0.508 119.973 120.500 -0.030 0.000 2.081 301 R HA -0.147 4.194 4.340 0.001 0.000 0.235 301 R C 2.287 178.569 176.300 -0.030 0.000 1.131 301 R CA 1.924 58.005 56.100 -0.031 0.000 0.960 301 R CB -0.644 29.640 30.300 -0.026 0.000 0.856 301 R HN 0.398 nan 8.270 nan 0.000 0.436 302 I N 0.255 120.810 120.570 -0.025 0.000 2.127 302 I HA -0.218 3.953 4.170 0.001 0.000 0.241 302 I C 2.626 178.730 176.117 -0.022 0.000 1.075 302 I CA 1.646 62.934 61.300 -0.021 0.000 1.334 302 I CB -0.774 37.216 38.000 -0.017 0.000 1.040 302 I HN 0.324 nan 8.210 nan 0.000 0.405 303 G N 0.885 109.671 108.800 -0.023 0.000 2.418 303 G HA2 -0.182 3.779 3.960 0.001 0.000 0.217 303 G HA3 -0.182 3.779 3.960 0.001 0.000 0.217 303 G C 1.699 176.578 174.900 -0.034 0.000 1.158 303 G CA 0.603 45.690 45.100 -0.022 0.000 0.771 303 G HN 0.274 nan 8.290 nan 0.000 0.545 304 L N 1.302 122.495 121.223 -0.049 0.000 2.095 304 L HA -0.027 4.314 4.340 0.001 0.000 0.204 304 L C 3.296 180.119 176.870 -0.079 0.000 1.080 304 L CA 1.288 56.079 54.840 -0.082 0.000 0.759 304 L CB -0.433 41.563 42.059 -0.106 0.000 0.914 304 L HN 0.400 nan 8.230 nan 0.000 0.439 305 S N 0.302 115.970 115.700 -0.054 0.000 2.399 305 S HA -0.260 4.211 4.470 0.001 0.000 0.231 305 S C 1.840 176.423 174.600 -0.029 0.000 1.022 305 S CA 1.177 59.353 58.200 -0.041 0.000 0.983 305 S CB -0.570 62.613 63.200 -0.028 0.000 0.803 305 S HN 0.641 nan 8.310 nan 0.000 0.480 306 Q N 0.911 120.696 119.800 -0.025 0.000 2.436 306 Q HA 0.174 4.515 4.340 0.001 0.000 0.209 306 Q C 1.795 177.786 176.000 -0.014 0.000 0.965 306 Q CA 0.683 56.477 55.803 -0.015 0.000 0.910 306 Q CB -0.653 28.079 28.738 -0.011 0.000 0.980 306 Q HN 0.540 nan 8.270 nan 0.000 0.491 307 L N -0.029 121.179 121.223 -0.026 0.000 2.554 307 L HA 0.238 4.579 4.340 0.001 0.000 0.226 307 L C 1.219 178.084 176.870 -0.010 0.000 1.137 307 L CA 0.545 55.372 54.840 -0.021 0.000 0.863 307 L CB -0.010 42.023 42.059 -0.044 0.000 0.985 307 L HN 0.582 nan 8.230 nan 0.000 0.451 308 G N -0.165 108.628 108.800 -0.012 0.000 2.179 308 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 308 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 308 G C 0.017 174.925 174.900 0.014 0.000 0.990 308 G CA -0.512 44.595 45.100 0.010 0.000 0.646 308 G HN 0.099 nan 8.290 nan 0.000 0.517 309 L N 2.266 123.466 121.223 -0.037 0.000 2.456 309 L HA 0.439 4.779 4.340 0.001 0.000 0.272 309 L C 1.139 177.996 176.870 -0.022 0.000 1.189 309 L CA 0.582 55.388 54.840 -0.057 0.000 0.846 309 L CB 0.789 42.707 42.059 -0.236 0.000 1.111 309 L HN 0.120 nan 8.230 nan 0.000 0.475 310 T N 4.683 119.248 114.554 0.018 0.000 2.799 310 T HA 0.347 4.698 4.350 0.001 0.000 0.296 310 T C 0.072 174.765 174.700 -0.012 0.000 0.947 310 T CA 0.070 62.177 62.100 0.013 0.000 1.141 310 T CB -0.004 68.886 68.868 0.036 0.000 0.891 310 T HN 0.175 nan 8.240 nan 0.000 0.533 311 I N 4.489 125.044 120.570 -0.024 0.000 2.495 311 I HA 0.291 4.462 4.170 0.001 0.000 0.277 311 I C 1.154 177.254 176.117 -0.028 0.000 1.045 311 I CA -0.414 60.865 61.300 -0.035 0.000 1.135 311 I CB 1.219 39.193 38.000 -0.044 0.000 1.241 311 I HN 0.637 nan 8.210 nan 0.000 0.469 312 R N 1.603 122.081 120.500 -0.035 0.000 2.236 312 R HA 0.030 4.371 4.340 0.001 0.000 0.208 312 R C 1.128 177.414 176.300 -0.023 0.000 1.036 312 R CA 0.179 56.260 56.100 -0.032 0.000 1.001 312 R CB 0.244 30.511 30.300 -0.055 0.000 0.896 312 R HN 0.523 nan 8.270 nan 0.000 0.464 313 S N 1.310 116.992 115.700 -0.030 0.000 2.558 313 S HA -0.092 4.379 4.470 0.001 0.000 0.291 313 S C 0.473 175.070 174.600 -0.005 0.000 1.306 313 S CA 0.324 58.512 58.200 -0.020 0.000 1.056 313 S CB 0.478 63.660 63.200 -0.030 0.000 0.836 313 S HN 0.266 nan 8.310 nan 0.000 0.504 314 E N 1.813 122.019 120.200 0.009 0.000 2.887 314 E HA 0.208 4.559 4.350 0.001 0.000 0.206 314 E C -0.343 176.279 176.600 0.036 0.000 0.983 314 E CA -0.269 56.142 56.400 0.019 0.000 1.141 314 E CB 0.640 30.356 29.700 0.026 0.000 1.061 314 E HN 0.672 nan 8.360 nan 0.000 0.468 315 S N -0.340 115.372 115.700 0.020 0.000 2.843 315 S HA 0.073 4.544 4.470 0.001 0.000 0.301 315 S C 0.713 175.303 174.600 -0.017 0.000 1.206 315 S CA -0.747 57.473 58.200 0.033 0.000 0.875 315 S CB 0.971 64.187 63.200 0.027 0.000 1.248 315 S HN 0.033 nan 8.310 nan 0.000 0.555 316 Q N 0.305 120.072 119.800 -0.056 0.000 2.472 316 Q HA 0.223 4.563 4.340 0.001 0.000 0.208 316 Q C 0.081 176.048 176.000 -0.055 0.000 0.958 316 Q CA 0.590 56.341 55.803 -0.086 0.000 0.932 316 Q CB -0.508 28.125 28.738 -0.175 0.000 1.007 316 Q HN 0.737 nan 8.270 nan 0.000 0.508 317 I N 1.847 122.376 120.570 -0.068 0.000 2.304 317 I HA 0.325 4.496 4.170 0.001 0.000 0.291 317 I C -0.458 175.631 176.117 -0.047 0.000 1.018 317 I CA -0.731 60.543 61.300 -0.043 0.000 1.260 317 I CB 0.986 38.923 38.000 -0.106 0.000 1.390 317 I HN -0.013 nan 8.210 nan 0.000 0.475 318 I N 5.654 126.206 120.570 -0.030 0.000 2.410 318 I HA 0.375 4.546 4.170 0.001 0.000 0.286 318 I C 0.505 176.597 176.117 -0.042 0.000 1.009 318 I CA -0.208 61.071 61.300 -0.035 0.000 1.111 318 I CB 1.841 39.828 38.000 -0.022 0.000 1.262 318 I HN 0.577 nan 8.210 nan 0.000 0.443 319 G N 7.485 116.251 108.800 -0.058 0.000 2.356 319 G HA2 0.579 4.540 3.960 0.001 0.000 0.312 319 G HA3 0.579 4.540 3.960 0.001 0.000 0.312 319 G C -0.440 174.452 174.900 -0.014 0.000 1.096 319 G CA -0.494 44.574 45.100 -0.053 0.000 0.950 319 G HN 0.454 nan 8.290 nan 0.000 0.428 320 L N 2.533 123.773 121.223 0.028 0.000 2.315 320 L HA 0.265 4.606 4.340 0.001 0.000 0.283 320 L C 0.347 177.308 176.870 0.152 0.000 1.089 320 L CA -0.284 54.607 54.840 0.086 0.000 0.833 320 L CB 0.928 43.074 42.059 0.146 0.000 1.170 320 L HN 0.491 nan 8.230 nan 0.000 0.442 321 E N 2.127 122.434 120.200 0.178 0.000 2.105 321 E HA 0.126 4.476 4.350 0.001 0.000 0.285 321 E C 0.354 177.084 176.600 0.217 0.000 1.055 321 E CA -0.133 56.367 56.400 0.166 0.000 0.843 321 E CB 0.978 30.757 29.700 0.132 0.000 1.067 321 E HN 0.642 nan 8.360 nan 0.000 0.398 322 T N 0.102 114.724 114.554 0.112 0.000 3.132 322 T HA 0.347 4.698 4.350 0.001 0.000 0.274 322 T C 1.060 175.707 174.700 -0.088 0.000 1.011 322 T CA -0.013 62.059 62.100 -0.046 0.000 0.899 322 T CB 0.454 69.248 68.868 -0.123 0.000 1.089 322 T HN 0.633 nan 8.240 nan 0.000 0.543 323 G N 3.076 111.928 108.800 0.087 0.000 2.583 323 G HA2 -0.295 3.666 3.960 0.001 0.000 0.292 323 G HA3 -0.295 3.666 3.960 0.001 0.000 0.292 323 G C -0.297 174.645 174.900 0.071 0.000 1.203 323 G CA 0.299 45.496 45.100 0.162 0.000 0.987 323 G HN 0.966 nan 8.290 nan 0.000 0.554 324 D N 0.690 121.138 120.400 0.080 0.000 2.377 324 D HA 0.386 5.027 4.640 0.001 0.000 0.245 324 D C 1.333 177.610 176.300 -0.040 0.000 1.196 324 D CA 0.344 54.360 54.000 0.026 0.000 0.962 324 D CB 0.291 41.119 40.800 0.046 0.000 1.127 324 D HN 0.647 nan 8.370 nan 0.000 0.471 325 E N -0.701 119.466 120.200 -0.055 0.000 2.110 325 E HA -0.169 4.182 4.350 0.001 0.000 0.193 325 E C 1.998 178.539 176.600 -0.098 0.000 0.988 325 E CA 0.720 57.068 56.400 -0.086 0.000 0.804 325 E CB 0.076 29.704 29.700 -0.120 0.000 0.745 325 E HN 0.342 nan 8.360 nan 0.000 0.458 326 R N 0.879 121.330 120.500 -0.081 0.000 2.081 326 R HA -0.092 4.249 4.340 0.001 0.000 0.235 326 R C 2.056 178.297 176.300 -0.098 0.000 1.131 326 R CA 0.759 56.815 56.100 -0.074 0.000 0.960 326 R CB -0.905 29.369 30.300 -0.043 0.000 0.856 326 R HN 0.307 nan 8.270 nan 0.000 0.436 327 N N 0.338 118.959 118.700 -0.131 0.000 2.084 327 N HA -0.130 4.611 4.740 0.001 0.000 0.190 327 N C 1.176 176.499 175.510 -0.312 0.000 1.030 327 N CA 1.841 54.733 53.050 -0.263 0.000 0.849 327 N CB 0.084 38.263 38.487 -0.514 0.000 1.012 327 N HN 0.095 nan 8.380 nan 0.000 0.423 328 T N 0.985 115.394 114.554 -0.242 0.000 2.720 328 T HA -0.186 4.165 4.350 0.001 0.000 0.268 328 T C 1.664 176.241 174.700 -0.204 0.000 1.037 328 T CA 1.373 63.345 62.100 -0.213 0.000 1.144 328 T CB -0.338 68.462 68.868 -0.113 0.000 0.864 328 T HN 0.438 nan 8.240 nan 0.000 0.444 329 E N 1.025 121.130 120.200 -0.158 0.000 2.058 329 E HA -0.211 4.140 4.350 0.001 0.000 0.194 329 E C 2.148 178.651 176.600 -0.162 0.000 0.997 329 E CA 1.246 57.568 56.400 -0.130 0.000 0.801 329 E CB -0.013 29.631 29.700 -0.095 0.000 0.746 329 E HN 0.427 nan 8.360 nan 0.000 0.450 330 K N -0.058 120.231 120.400 -0.185 0.000 2.057 330 K HA -0.111 4.210 4.320 0.001 0.000 0.207 330 K C 2.203 178.499 176.600 -0.506 0.000 1.049 330 K CA 1.344 57.520 56.287 -0.185 0.000 0.931 330 K CB -0.005 32.477 32.500 -0.028 0.000 0.714 330 K HN 0.058 nan 8.250 nan 0.000 0.440 331 V N 1.550 120.987 119.914 -0.794 0.000 2.261 331 V HA -0.265 3.856 4.120 0.001 0.000 0.246 331 V C 2.456 178.259 176.094 -0.485 0.000 1.047 331 V CA 1.766 63.424 62.300 -1.070 0.000 1.015 331 V CB -0.568 30.730 31.823 -0.875 0.000 0.642 331 V HN 0.349 nan 8.190 nan 0.000 0.446 332 R N 0.190 120.508 120.500 -0.303 0.000 2.094 332 R HA -0.245 4.096 4.340 0.001 0.000 0.239 332 R C 2.052 178.233 176.300 -0.198 0.000 1.137 332 R CA 2.472 58.457 56.100 -0.192 0.000 0.943 332 R CB -0.537 29.686 30.300 -0.128 0.000 0.850 332 R HN 0.504 nan 8.270 nan 0.000 0.433 333 D N -0.655 119.644 120.400 -0.168 0.000 2.144 333 D HA -0.185 4.456 4.640 0.001 0.000 0.199 333 D C 1.598 177.827 176.300 -0.120 0.000 0.984 333 D CA 1.149 55.075 54.000 -0.123 0.000 0.834 333 D CB -0.413 40.350 40.800 -0.062 0.000 0.955 333 D HN 0.333 nan 8.370 nan 0.000 0.465 334 Y N 1.150 121.316 120.300 -0.223 0.000 2.163 334 Y HA -0.129 4.422 4.550 0.001 0.000 0.288 334 Y C 2.212 178.011 175.900 -0.170 0.000 1.136 334 Y CA 1.303 59.303 58.100 -0.166 0.000 1.147 334 Y CB -0.276 38.130 38.460 -0.090 0.000 0.987 334 Y HN -0.097 nan 8.280 nan 0.000 0.509 335 L N -0.056 121.135 121.223 -0.053 0.000 2.017 335 L HA -0.231 4.109 4.340 0.001 0.000 0.208 335 L C 2.375 179.042 176.870 -0.338 0.000 1.073 335 L CA 1.849 56.619 54.840 -0.118 0.000 0.745 335 L CB -0.618 41.396 42.059 -0.075 0.000 0.894 335 L HN 0.289 nan 8.230 nan 0.000 0.432 336 E N -0.267 119.636 120.200 -0.496 0.000 2.077 336 E HA -0.173 4.178 4.350 0.001 0.000 0.193 336 E C 2.306 178.656 176.600 -0.418 0.000 0.989 336 E CA 1.420 57.309 56.400 -0.852 0.000 0.800 336 E CB -0.063 29.148 29.700 -0.815 0.000 0.746 336 E HN 0.368 nan 8.360 nan 0.000 0.452 337 S N 1.078 116.601 115.700 -0.296 0.000 2.419 337 S HA -0.113 4.358 4.470 0.001 0.000 0.233 337 S C 1.279 175.746 174.600 -0.222 0.000 1.016 337 S CA 1.074 59.144 58.200 -0.216 0.000 0.974 337 S CB -0.171 62.880 63.200 -0.249 0.000 0.786 337 S HN 0.264 nan 8.310 nan 0.000 0.492 338 N N 0.040 118.561 118.700 -0.298 0.000 2.268 338 N HA 0.324 5.065 4.740 0.001 0.000 0.204 338 N C 0.770 176.226 175.510 -0.091 0.000 1.124 338 N CA 0.386 53.301 53.050 -0.225 0.000 0.838 338 N CB 0.785 39.072 38.487 -0.333 0.000 0.994 338 N HN 0.374 nan 8.380 nan 0.000 0.489 339 G N -0.137 108.638 108.800 -0.042 0.000 2.132 339 G HA2 -0.225 3.736 3.960 0.001 0.000 0.228 339 G HA3 -0.225 3.736 3.960 0.001 0.000 0.228 339 G C -0.420 174.577 174.900 0.161 0.000 1.000 339 G CA -0.182 44.994 45.100 0.125 0.000 0.693 339 G HN 0.159 nan 8.290 nan 0.000 0.515 340 V N 0.517 120.425 119.914 -0.010 0.000 2.407 340 V HA 0.675 4.796 4.120 0.001 0.000 0.291 340 V C -0.555 175.465 176.094 -0.123 0.000 1.018 340 V CA -0.700 61.617 62.300 0.029 0.000 0.842 340 V CB 1.227 33.055 31.823 0.007 0.000 0.996 340 V HN 0.226 nan 8.190 nan 0.000 0.426 341 F N 3.575 123.545 119.950 0.033 0.000 2.359 341 F HA 0.704 5.232 4.527 0.001 0.000 0.369 341 F C 0.959 176.794 175.800 0.058 0.000 1.084 341 F CA -0.370 57.653 58.000 0.038 0.000 1.096 341 F CB 1.539 40.557 39.000 0.030 0.000 1.335 341 F HN 0.574 nan 8.300 nan 0.000 0.457 342 G N 0.634 109.522 108.800 0.147 0.000 2.531 342 G HA2 0.524 4.485 3.960 0.001 0.000 0.281 342 G HA3 0.524 4.485 3.960 0.001 0.000 0.281 342 G C -0.840 174.170 174.900 0.184 0.000 1.382 342 G CA -0.682 44.511 45.100 0.156 0.000 1.045 342 G HN 0.391 nan 8.290 nan 0.000 0.533 343 S N -0.827 115.006 115.700 0.222 0.000 2.449 343 S HA 0.403 4.874 4.470 0.001 0.000 0.310 343 S C -0.119 174.671 174.600 0.318 0.000 1.096 343 S CA -0.439 57.923 58.200 0.269 0.000 1.095 343 S CB 1.694 65.125 63.200 0.384 0.000 1.007 343 S HN 0.445 nan 8.310 nan 0.000 0.474 344 V N 4.380 124.414 119.914 0.201 0.000 2.479 344 V HA 0.172 4.293 4.120 0.001 0.000 0.281 344 V C -0.564 175.648 176.094 0.196 0.000 1.031 344 V CA 0.319 62.732 62.300 0.187 0.000 1.038 344 V CB -0.563 31.322 31.823 0.103 0.000 0.981 344 V HN 0.755 nan 8.190 nan 0.000 0.478 345 F N 5.283 125.288 119.950 0.091 0.000 2.332 345 F HA 0.530 5.058 4.527 0.001 0.000 0.368 345 F C 0.643 176.501 175.800 0.098 0.000 1.110 345 F CA -0.440 57.623 58.000 0.105 0.000 1.087 345 F CB 1.019 40.083 39.000 0.105 0.000 1.235 345 F HN 0.708 nan 8.300 nan 0.000 0.470 346 C N 2.049 121.444 119.300 0.159 0.000 3.235 346 C HA 0.752 5.213 4.460 0.001 0.000 0.351 346 C C -0.098 174.973 174.990 0.136 0.000 1.520 346 C CA -1.648 57.453 59.018 0.140 0.000 1.474 346 C CB 1.467 29.273 27.740 0.109 0.000 2.019 346 C HN 0.896 nan 8.230 nan 0.000 0.446 347 R N 1.052 121.628 120.500 0.127 0.000 2.638 347 R HA 0.260 4.601 4.340 0.001 0.000 0.268 347 R C -1.739 174.669 176.300 0.180 0.000 1.006 347 R CA 0.026 56.206 56.100 0.133 0.000 1.088 347 R CB -0.369 30.012 30.300 0.135 0.000 0.950 347 R HN 0.703 nan 8.270 nan 0.000 0.419 348 P HA 0.052 nan 4.420 nan 0.000 0.249 348 P C 0.566 177.877 177.300 0.018 0.000 1.229 348 P CA 0.569 63.698 63.100 0.050 0.000 0.788 348 P CB 0.416 32.131 31.700 0.024 0.000 1.072 349 A N 0.385 123.243 122.820 0.063 0.000 2.014 349 A HA 0.062 4.383 4.320 0.001 0.000 0.218 349 A C 1.347 179.014 177.584 0.139 0.000 1.163 349 A CA 1.581 53.690 52.037 0.119 0.000 0.652 349 A CB -0.869 18.256 19.000 0.208 0.000 0.808 349 A HN 0.418 nan 8.150 nan 0.000 0.449 350 T N -4.014 110.612 114.554 0.120 0.000 2.864 350 T HA 0.542 4.893 4.350 0.001 0.000 0.289 350 T C 0.047 174.766 174.700 0.032 0.000 1.082 350 T CA 0.098 62.260 62.100 0.103 0.000 1.009 350 T CB 1.117 70.087 68.868 0.170 0.000 1.234 350 T HN 0.324 nan 8.240 nan 0.000 0.526 351 S N -0.326 115.380 115.700 0.011 0.000 2.579 351 S HA 0.163 4.633 4.470 0.001 0.000 0.275 351 S C 1.343 175.956 174.600 0.022 0.000 1.345 351 S CA -0.354 57.842 58.200 -0.007 0.000 1.031 351 S CB 0.463 63.654 63.200 -0.014 0.000 0.892 351 S HN 0.882 nan 8.310 nan 0.000 0.529 352 K N 2.413 122.817 120.400 0.007 0.000 2.211 352 K HA -0.091 4.230 4.320 0.001 0.000 0.204 352 K C 0.896 177.500 176.600 0.006 0.000 1.047 352 K CA 1.724 58.009 56.287 -0.002 0.000 0.935 352 K CB -0.265 32.221 32.500 -0.025 0.000 0.728 352 K HN 0.756 nan 8.250 nan 0.000 0.452 353 N N -0.354 118.359 118.700 0.023 0.000 2.203 353 N HA 0.040 4.781 4.740 0.001 0.000 0.207 353 N C -0.654 174.899 175.510 0.072 0.000 1.130 353 N CA -0.043 53.032 53.050 0.042 0.000 0.861 353 N CB 0.744 39.255 38.487 0.039 0.000 1.005 353 N HN -0.085 nan 8.380 nan 0.000 0.507 354 K N 1.023 121.469 120.400 0.076 0.000 3.237 354 K HA 0.222 4.543 4.320 0.001 0.000 0.197 354 K C -0.803 175.866 176.600 0.114 0.000 1.133 354 K CA -0.299 56.051 56.287 0.106 0.000 0.944 354 K CB 0.165 32.740 32.500 0.125 0.000 0.952 354 K HN 0.157 nan 8.250 nan 0.000 0.515 355 N N 1.522 120.278 118.700 0.092 0.000 2.444 355 N HA 0.242 4.983 4.740 0.001 0.000 0.255 355 N C -0.041 175.536 175.510 0.112 0.000 1.255 355 N CA 0.127 53.238 53.050 0.102 0.000 0.933 355 N CB 1.105 39.627 38.487 0.059 0.000 1.143 355 N HN 0.097 nan 8.380 nan 0.000 0.453 356 I N 1.683 122.342 120.570 0.148 0.000 2.582 356 I HA 0.383 4.554 4.170 0.001 0.000 0.292 356 I C -0.015 176.199 176.117 0.160 0.000 1.066 356 I CA -0.475 60.903 61.300 0.130 0.000 1.053 356 I CB 1.807 39.861 38.000 0.090 0.000 1.241 356 I HN 0.308 nan 8.210 nan 0.000 0.421 357 I N 5.260 125.903 120.570 0.123 0.000 2.306 357 I HA 0.335 4.506 4.170 0.001 0.000 0.288 357 I C 0.505 176.685 176.117 0.104 0.000 1.036 357 I CA -0.530 60.849 61.300 0.133 0.000 1.221 357 I CB 0.861 38.919 38.000 0.097 0.000 1.385 357 I HN 0.429 nan 8.210 nan 0.000 0.472 358 R N 7.343 127.917 120.500 0.123 0.000 2.265 358 R HA 0.495 4.836 4.340 0.001 0.000 0.314 358 R C -1.129 175.220 176.300 0.082 0.000 1.053 358 R CA -0.516 55.598 56.100 0.024 0.000 0.931 358 R CB 0.690 30.896 30.300 -0.157 0.000 1.024 358 R HN 0.606 nan 8.270 nan 0.000 0.457 359 L N 3.811 125.066 121.223 0.053 0.000 2.262 359 L HA 0.309 4.650 4.340 0.001 0.000 0.288 359 L C -0.319 176.605 176.870 0.091 0.000 1.035 359 L CA -0.492 54.395 54.840 0.079 0.000 0.820 359 L CB 1.800 43.893 42.059 0.057 0.000 1.204 359 L HN 0.601 nan 8.230 nan 0.000 0.424 360 S N 4.435 120.221 115.700 0.142 0.000 2.404 360 S HA 0.481 4.952 4.470 0.001 0.000 0.309 360 S C -0.071 174.657 174.600 0.212 0.000 1.076 360 S CA -0.634 57.697 58.200 0.217 0.000 1.095 360 S CB 0.711 64.065 63.200 0.258 0.000 0.972 360 S HN 0.241 nan 8.310 nan 0.000 0.484 361 L N 4.183 125.522 121.223 0.193 0.000 2.418 361 L HA 0.501 4.842 4.340 0.001 0.000 0.265 361 L C 0.494 177.509 176.870 0.242 0.000 1.143 361 L CA 0.013 54.949 54.840 0.159 0.000 0.809 361 L CB 0.368 42.475 42.059 0.080 0.000 1.124 361 L HN 0.757 nan 8.230 nan 0.000 0.456 362 N N -2.301 116.514 118.700 0.191 0.000 2.571 362 N HA 0.357 5.098 4.740 0.001 0.000 0.273 362 N C 0.191 175.804 175.510 0.173 0.000 1.340 362 N CA -0.253 52.923 53.050 0.210 0.000 0.789 362 N CB 0.985 39.579 38.487 0.178 0.000 1.514 362 N HN 0.366 nan 8.380 nan 0.000 0.499 363 S N -1.646 114.161 115.700 0.180 0.000 2.547 363 S HA -0.082 4.389 4.470 0.001 0.000 0.235 363 S C 0.365 175.089 174.600 0.206 0.000 0.980 363 S CA 0.737 59.071 58.200 0.222 0.000 0.941 363 S CB -0.395 62.907 63.200 0.170 0.000 0.763 363 S HN 0.570 nan 8.310 nan 0.000 0.532 364 D N 1.319 121.802 120.400 0.138 0.000 2.323 364 D HA 0.146 4.787 4.640 0.001 0.000 0.209 364 D C 0.176 176.548 176.300 0.121 0.000 0.973 364 D CA 0.102 54.157 54.000 0.092 0.000 0.874 364 D CB -0.041 40.797 40.800 0.063 0.000 0.930 364 D HN 0.266 nan 8.370 nan 0.000 0.521 365 V N 2.709 122.718 119.914 0.158 0.000 2.585 365 V HA 0.056 4.176 4.120 0.001 0.000 0.296 365 V C 0.515 176.745 176.094 0.227 0.000 1.035 365 V CA -0.455 61.932 62.300 0.146 0.000 1.084 365 V CB 0.424 32.311 31.823 0.107 0.000 0.953 365 V HN 0.218 nan 8.190 nan 0.000 0.483 366 N N 2.799 121.596 118.700 0.161 0.000 2.518 366 N HA 0.283 5.024 4.740 0.001 0.000 0.284 366 N C 0.500 176.076 175.510 0.111 0.000 1.230 366 N CA -0.884 52.272 53.050 0.177 0.000 0.941 366 N CB 0.627 39.178 38.487 0.107 0.000 1.219 366 N HN 0.408 nan 8.380 nan 0.000 0.560 367 D N -0.391 120.072 120.400 0.106 0.000 2.123 367 D HA -0.226 4.415 4.640 0.001 0.000 0.196 367 D C 1.116 177.442 176.300 0.044 0.000 0.992 367 D CA 1.351 55.387 54.000 0.059 0.000 0.833 367 D CB 0.082 40.917 40.800 0.059 0.000 0.954 367 D HN 0.812 nan 8.370 nan 0.000 0.455 368 E N 0.702 120.930 120.200 0.046 0.000 2.085 368 E HA -0.222 4.128 4.350 0.001 0.000 0.194 368 E C 2.038 178.661 176.600 0.039 0.000 0.994 368 E CA 1.057 57.480 56.400 0.038 0.000 0.801 368 E CB 0.110 29.831 29.700 0.035 0.000 0.743 368 E HN 0.312 nan 8.360 nan 0.000 0.453 369 Q N -0.086 119.742 119.800 0.046 0.000 2.079 369 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 369 Q C 2.306 178.331 176.000 0.042 0.000 0.974 369 Q CA 1.188 57.020 55.803 0.048 0.000 0.840 369 Q CB -0.002 28.772 28.738 0.059 0.000 0.898 369 Q HN 0.385 nan 8.270 nan 0.000 0.430 370 I N 0.771 121.362 120.570 0.036 0.000 2.179 370 I HA -0.250 3.921 4.170 0.001 0.000 0.242 370 I C 2.364 178.493 176.117 0.019 0.000 1.088 370 I CA 1.412 62.725 61.300 0.022 0.000 1.357 370 I CB -1.486 36.517 38.000 0.005 0.000 1.051 370 I HN 0.148 nan 8.210 nan 0.000 0.409 371 A N 0.782 123.615 122.820 0.022 0.000 1.940 371 A HA -0.269 4.051 4.320 0.001 0.000 0.219 371 A C 2.341 179.941 177.584 0.026 0.000 1.176 371 A CA 2.159 54.208 52.037 0.021 0.000 0.631 371 A CB -0.503 18.510 19.000 0.022 0.000 0.814 371 A HN 0.335 nan 8.150 nan 0.000 0.446 372 K N 0.281 120.700 120.400 0.031 0.000 2.057 372 K HA -0.022 4.299 4.320 0.001 0.000 0.206 372 K C 1.557 178.180 176.600 0.039 0.000 1.050 372 K CA 1.634 57.943 56.287 0.035 0.000 0.935 372 K CB -0.571 31.951 32.500 0.037 0.000 0.715 372 K HN 0.482 nan 8.250 nan 0.000 0.439 373 I N 0.437 121.030 120.570 0.038 0.000 2.208 373 I HA -0.278 3.893 4.170 0.001 0.000 0.245 373 I C 2.145 178.281 176.117 0.032 0.000 1.097 373 I CA 1.317 62.640 61.300 0.039 0.000 1.363 373 I CB -0.275 37.745 38.000 0.033 0.000 1.051 373 I HN 0.123 nan 8.210 nan 0.000 0.413 374 I N 0.407 120.989 120.570 0.021 0.000 2.179 374 I HA -0.304 3.867 4.170 0.001 0.000 0.242 374 I C 2.660 178.795 176.117 0.029 0.000 1.088 374 I CA 1.550 62.857 61.300 0.011 0.000 1.357 374 I CB -0.452 37.551 38.000 0.005 0.000 1.051 374 I HN 0.304 nan 8.210 nan 0.000 0.409 375 E N 0.969 121.192 120.200 0.039 0.000 2.058 375 E HA -0.210 4.141 4.350 0.001 0.000 0.194 375 E C 2.330 178.981 176.600 0.085 0.000 0.997 375 E CA 1.742 58.174 56.400 0.053 0.000 0.801 375 E CB 0.106 29.833 29.700 0.045 0.000 0.746 375 E HN 0.266 nan 8.360 nan 0.000 0.450 376 V N 0.565 120.535 119.914 0.094 0.000 2.332 376 V HA -0.335 3.786 4.120 0.001 0.000 0.248 376 V C 2.528 178.763 176.094 0.236 0.000 1.055 376 V CA 1.758 64.153 62.300 0.157 0.000 1.038 376 V CB -0.467 31.424 31.823 0.112 0.000 0.651 376 V HN 0.544 nan 8.190 nan 0.000 0.450 377 C N -0.888 118.500 119.300 0.148 0.000 2.450 377 C HA -0.090 4.371 4.460 0.001 0.000 0.279 377 C C 3.227 178.280 174.990 0.105 0.000 1.335 377 C CA 1.213 60.305 59.018 0.123 0.000 1.749 377 C CB -0.887 26.830 27.740 -0.037 0.000 1.963 377 C HN 0.640 nan 8.230 nan 0.000 0.501 378 S N 1.011 116.758 115.700 0.078 0.000 2.356 378 S HA -0.178 4.292 4.470 0.001 0.000 0.223 378 S C 1.473 176.128 174.600 0.092 0.000 1.032 378 S CA 1.938 60.178 58.200 0.066 0.000 1.005 378 S CB -0.367 62.863 63.200 0.050 0.000 0.867 378 S HN 0.558 nan 8.310 nan 0.000 0.449 379 D N 1.278 121.756 120.400 0.130 0.000 2.178 379 D HA 0.061 4.701 4.640 0.001 0.000 0.202 379 D C 2.174 178.534 176.300 0.100 0.000 0.974 379 D CA 1.157 55.249 54.000 0.153 0.000 0.841 379 D CB -0.617 40.314 40.800 0.218 0.000 0.953 379 D HN 0.482 nan 8.370 nan 0.000 0.478 380 A N 0.625 123.501 122.820 0.094 0.000 1.902 380 A HA -0.132 4.189 4.320 0.001 0.000 0.217 380 A C 2.496 180.057 177.584 -0.038 0.000 1.181 380 A CA 1.073 53.029 52.037 -0.135 0.000 0.623 380 A CB -0.769 18.408 19.000 0.295 0.000 0.818 380 A HN 0.138 nan 8.150 nan 0.000 0.443 381 V N 0.851 120.857 119.914 0.152 0.000 2.392 381 V HA -0.304 3.817 4.120 0.001 0.000 0.249 381 V C 1.844 177.938 176.094 -0.001 0.000 1.059 381 V CA 2.368 64.748 62.300 0.134 0.000 1.051 381 V CB -1.055 30.848 31.823 0.132 0.000 0.658 381 V HN 0.693 nan 8.190 nan 0.000 0.455 382 N N -1.867 116.831 118.700 -0.002 0.000 2.412 382 N HA -0.041 4.700 4.740 0.001 0.000 0.184 382 N C 1.568 177.053 175.510 -0.041 0.000 1.101 382 N CA 0.228 53.271 53.050 -0.012 0.000 0.881 382 N CB -0.044 38.460 38.487 0.027 0.000 0.969 382 N HN 0.549 nan 8.380 nan 0.000 0.459 383 Y N 0.919 121.052 120.300 -0.278 0.000 2.337 383 Y HA 0.072 4.623 4.550 0.001 0.000 0.293 383 Y C 1.783 177.492 175.900 -0.318 0.000 1.123 383 Y CA 1.260 59.173 58.100 -0.312 0.000 1.201 383 Y CB -0.144 38.017 38.460 -0.499 0.000 1.011 383 Y HN 0.102 nan 8.280 nan 0.000 0.545 384 G N -0.014 108.524 108.800 -0.436 0.000 2.176 384 G HA2 -0.369 3.592 3.960 0.001 0.000 0.253 384 G HA3 -0.369 3.592 3.960 0.001 0.000 0.253 384 G C 0.846 175.513 174.900 -0.389 0.000 0.979 384 G CA 0.694 45.566 45.100 -0.379 0.000 0.641 384 G HN 0.480 nan 8.290 nan 0.000 0.530 385 D N -0.557 119.541 120.400 -0.504 0.000 2.346 385 D HA 0.385 5.026 4.640 0.001 0.000 0.206 385 D C 0.819 177.092 176.300 -0.045 0.000 1.001 385 D CA 1.209 55.085 54.000 -0.206 0.000 0.871 385 D CB 0.088 40.958 40.800 0.117 0.000 0.943 385 D HN 0.730 nan 8.370 nan 0.000 0.518 386 F N -1.798 118.105 119.950 -0.078 0.000 2.877 386 F HA 0.459 4.986 4.527 0.001 0.000 0.319 386 F C -1.468 174.240 175.800 -0.153 0.000 1.174 386 F CA -1.716 56.177 58.000 -0.179 0.000 0.903 386 F CB 0.555 39.360 39.000 -0.325 0.000 1.357 386 F HN -0.189 nan 8.300 nan 0.000 0.472 387 Y N -0.532 119.805 120.300 0.062 0.000 2.633 387 Y HA 0.871 5.422 4.550 0.001 0.000 0.339 387 Y C -1.981 173.827 175.900 -0.154 0.000 1.045 387 Y CA -2.211 55.878 58.100 -0.018 0.000 1.098 387 Y CB 1.480 39.946 38.460 0.009 0.000 1.296 387 Y HN 0.541 nan 8.280 nan 0.000 0.494 388 F N 0.847 120.996 119.950 0.332 0.000 2.538 388 F HA 0.685 5.213 4.527 0.001 0.000 0.325 388 F C 0.405 176.387 175.800 0.304 0.000 1.066 388 F CA -1.000 57.140 58.000 0.232 0.000 0.946 388 F CB 2.024 41.109 39.000 0.143 0.000 1.199 388 F HN 0.426 nan 8.300 nan 0.000 0.473 389 R N 0.000 120.763 120.500 0.439 0.000 2.786 389 R HA 0.000 4.341 4.340 0.001 0.000 0.208 389 R CA 0.000 56.269 56.100 0.282 0.000 0.921 389 R CB 0.000 30.441 30.300 0.235 0.000 0.687 389 R HN 0.000 nan 8.270 nan 0.000 0.535