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 3nx4_1_B DATA FIRST_RESID 2 DATA SEQUENCE QALILEQQDG KTLASVQHLE ESQLPAGDVT VDVHWSSLNY KDALAITGKG DATA SEQUENCE KIIRHFPXIP GIDFAGTVHA SEDPRFHAGQ EVLLTGWGVG ENHWGGLAER DATA SEQUENCE ARVKGDWLVA LPAGLSSRNA XIIGTAGFTA XLCVXALEDA GIRPQDGEVV DATA SEQUENCE VTGASGGVGS TAVALLHKLG YQVAAVSGRE STHGYLKSLG ANRILSRDEF DATA SEQUENCE AESRPLEKQL WAGAIDTVGD KVLAKVLAQX NYGGCVAACG LAGGFALPTT DATA SEQUENCE VXPFILRNVR LQGVDSVXTP PARRAEAWAR LVKDLPESFY AQAATEITLA DATA SEQUENCE DAPKFADAII NNQVQGRTLV KIK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.885 176.000 -0.191 0.000 1.003 2 Q CA 0.000 55.666 55.803 -0.227 0.000 1.022 2 Q CB 0.000 28.561 28.738 -0.295 0.000 1.108 3 A N 1.065 123.756 122.820 -0.215 0.000 2.594 3 A HA 0.625 4.949 4.320 0.007 0.000 0.296 3 A C -2.044 175.421 177.584 -0.198 0.000 1.061 3 A CA -0.625 51.287 52.037 -0.208 0.000 0.689 3 A CB 1.417 20.259 19.000 -0.263 0.000 1.280 3 A HN 0.490 nan 8.150 nan 0.000 0.406 4 L N 2.215 123.336 121.223 -0.170 0.000 2.361 4 L HA 0.607 4.951 4.340 0.007 0.000 0.278 4 L C -0.705 176.056 176.870 -0.182 0.000 1.113 4 L CA 0.363 55.118 54.840 -0.141 0.000 0.849 4 L CB -0.249 41.753 42.059 -0.095 0.000 1.155 4 L HN 0.468 nan 8.230 nan 0.000 0.452 5 I N 6.332 126.807 120.570 -0.158 0.000 2.436 5 I HA 0.292 4.466 4.170 0.007 0.000 0.289 5 I C -0.742 175.326 176.117 -0.081 0.000 1.010 5 I CA -0.634 60.559 61.300 -0.178 0.000 1.098 5 I CB 1.631 39.520 38.000 -0.185 0.000 1.266 5 I HN 0.429 nan 8.210 nan 0.000 0.434 6 L N 6.698 127.890 121.223 -0.051 0.000 2.260 6 L HA 0.459 4.803 4.340 0.007 0.000 0.289 6 L C -0.051 176.938 176.870 0.198 0.000 1.057 6 L CA -0.233 54.656 54.840 0.082 0.000 0.811 6 L CB 0.580 42.704 42.059 0.109 0.000 1.184 6 L HN 0.608 nan 8.230 nan 0.000 0.429 7 E N 2.559 122.849 120.200 0.148 0.000 2.320 7 E HA 0.399 4.753 4.350 0.007 0.000 0.264 7 E C -1.139 175.435 176.600 -0.044 0.000 0.923 7 E CA -0.864 55.603 56.400 0.111 0.000 0.796 7 E CB 2.607 32.326 29.700 0.032 0.000 1.262 7 E HN 0.443 nan 8.360 nan 0.000 0.428 8 Q N 1.978 121.653 119.800 -0.207 0.000 2.381 8 Q HA 0.172 4.516 4.340 0.007 0.000 0.263 8 Q C -1.428 174.454 176.000 -0.196 0.000 1.030 8 Q CA -0.570 55.015 55.803 -0.363 0.000 0.772 8 Q CB 1.363 29.646 28.738 -0.758 0.000 1.232 8 Q HN 0.225 nan 8.270 nan 0.000 0.476 9 Q N 3.158 122.877 119.800 -0.136 0.000 2.368 9 Q HA 0.126 4.470 4.340 0.007 0.000 0.256 9 Q C -1.033 174.914 176.000 -0.088 0.000 0.980 9 Q CA 0.149 55.899 55.803 -0.089 0.000 0.887 9 Q CB 0.586 29.289 28.738 -0.059 0.000 1.221 9 Q HN 0.576 nan 8.270 nan 0.000 0.458 10 D N 3.887 124.239 120.400 -0.081 0.000 2.870 10 D HA -0.206 4.438 4.640 0.007 0.000 0.228 10 D C 0.614 176.864 176.300 -0.084 0.000 1.147 10 D CA 1.564 55.523 54.000 -0.068 0.000 0.757 10 D CB -1.200 39.571 40.800 -0.049 0.000 1.091 10 D HN 1.029 nan 8.370 nan 0.000 0.429 11 G N -0.665 108.059 108.800 -0.126 0.000 2.234 11 G HA2 -0.366 3.597 3.960 0.007 0.000 0.260 11 G HA3 -0.366 3.597 3.960 0.007 0.000 0.260 11 G C 0.333 175.142 174.900 -0.153 0.000 0.987 11 G CA 0.839 45.853 45.100 -0.144 0.000 0.625 11 G HN 0.457 nan 8.290 nan 0.000 0.532 12 K N 1.138 121.461 120.400 -0.128 0.000 2.159 12 K HA 0.500 4.824 4.320 0.007 0.000 0.266 12 K C -0.176 176.354 176.600 -0.117 0.000 0.975 12 K CA -0.390 55.837 56.287 -0.099 0.000 0.865 12 K CB 1.330 33.794 32.500 -0.059 0.000 1.087 12 K HN 0.071 nan 8.250 nan 0.000 0.446 13 T N 3.785 118.291 114.554 -0.081 0.000 2.834 13 T HA 0.182 4.535 4.350 0.007 0.000 0.298 13 T C 0.091 174.785 174.700 -0.011 0.000 0.966 13 T CA -0.127 61.950 62.100 -0.037 0.000 1.141 13 T CB 0.068 68.988 68.868 0.087 0.000 0.905 13 T HN 0.229 nan 8.240 nan 0.000 0.535 14 L N 2.938 124.155 121.223 -0.010 0.000 2.296 14 L HA 0.701 5.045 4.340 0.007 0.000 0.286 14 L C 0.224 177.101 176.870 0.011 0.000 1.023 14 L CA -1.069 53.768 54.840 -0.005 0.000 0.812 14 L CB 1.399 43.446 42.059 -0.019 0.000 1.223 14 L HN 0.620 nan 8.230 nan 0.000 0.421 15 A N 2.723 125.545 122.820 0.004 0.000 2.303 15 A HA 0.838 5.162 4.320 0.007 0.000 0.320 15 A C -0.338 177.236 177.584 -0.017 0.000 1.192 15 A CA -0.395 51.640 52.037 -0.004 0.000 0.821 15 A CB 1.346 20.347 19.000 0.001 0.000 1.188 15 A HN 0.705 nan 8.150 nan 0.000 0.492 16 S N 0.766 116.446 115.700 -0.034 0.000 2.543 16 S HA 0.556 5.030 4.470 0.007 0.000 0.274 16 S C -0.966 173.592 174.600 -0.070 0.000 1.149 16 S CA -0.693 57.482 58.200 -0.042 0.000 0.866 16 S CB 0.809 63.989 63.200 -0.033 0.000 1.111 16 S HN 0.952 nan 8.310 nan 0.000 0.457 17 V N 2.930 122.797 119.914 -0.079 0.000 2.508 17 V HA 0.389 4.513 4.120 0.007 0.000 0.281 17 V C 0.114 176.122 176.094 -0.144 0.000 1.041 17 V CA 0.188 62.415 62.300 -0.122 0.000 1.016 17 V CB 0.408 32.155 31.823 -0.125 0.000 0.984 17 V HN 0.897 nan 8.190 nan 0.000 0.478 18 Q N 2.588 122.280 119.800 -0.180 0.000 2.456 18 Q HA 0.530 4.874 4.340 0.007 0.000 0.283 18 Q C -1.390 174.472 176.000 -0.230 0.000 1.084 18 Q CA -1.029 54.679 55.803 -0.158 0.000 0.801 18 Q CB 2.505 31.192 28.738 -0.084 0.000 1.434 18 Q HN 0.777 nan 8.270 nan 0.000 0.419 19 H N 0.472 119.513 119.070 -0.049 0.000 2.525 19 H HA 0.553 5.113 4.556 0.007 0.000 0.339 19 H C -0.580 174.725 175.328 -0.038 0.000 1.109 19 H CA -0.270 55.751 56.048 -0.045 0.000 1.352 19 H CB 0.747 30.490 29.762 -0.032 0.000 1.461 19 H HN 0.403 nan 8.280 nan 0.000 0.533 20 L N -0.864 120.410 121.223 0.085 0.000 2.671 20 L HA 0.570 4.914 4.340 0.007 0.000 0.259 20 L C -0.787 176.122 176.870 0.064 0.000 1.021 20 L CA -1.351 53.526 54.840 0.062 0.000 0.871 20 L CB 1.745 43.822 42.059 0.030 0.000 1.472 20 L HN 0.408 nan 8.230 nan 0.000 0.410 21 E N 0.148 120.391 120.200 0.071 0.000 2.301 21 E HA 0.327 4.681 4.350 0.007 0.000 0.275 21 E C 0.392 177.033 176.600 0.068 0.000 1.030 21 E CA 0.003 56.436 56.400 0.055 0.000 0.852 21 E CB 1.623 31.349 29.700 0.044 0.000 1.060 21 E HN 0.704 nan 8.360 nan 0.000 0.401 22 E N 1.291 121.515 120.200 0.039 0.000 2.273 22 E HA -0.198 4.156 4.350 0.007 0.000 0.198 22 E C 1.504 178.131 176.600 0.046 0.000 1.002 22 E CA 1.558 57.980 56.400 0.036 0.000 0.828 22 E CB -0.123 29.576 29.700 -0.001 0.000 0.747 22 E HN 0.605 nan 8.360 nan 0.000 0.491 23 S N 0.010 115.732 115.700 0.038 0.000 2.474 23 S HA -0.189 4.285 4.470 0.007 0.000 0.235 23 S C 1.671 176.279 174.600 0.014 0.000 0.997 23 S CA 0.733 58.946 58.200 0.021 0.000 0.949 23 S CB -0.129 63.081 63.200 0.016 0.000 0.766 23 S HN 0.291 nan 8.310 nan 0.000 0.517 24 Q N 0.425 120.264 119.800 0.064 0.000 2.389 24 Q HA 0.275 4.619 4.340 0.007 0.000 0.204 24 Q C 0.228 176.168 176.000 -0.100 0.000 0.944 24 Q CA 0.027 55.861 55.803 0.051 0.000 0.908 24 Q CB -0.253 28.642 28.738 0.261 0.000 1.002 24 Q HN 0.551 nan 8.270 nan 0.000 0.493 25 L N 3.465 124.715 121.223 0.044 0.000 2.506 25 L HA 0.032 4.376 4.340 0.007 0.000 0.281 25 L C -1.757 174.977 176.870 -0.226 0.000 1.228 25 L CA -1.311 53.533 54.840 0.006 0.000 0.850 25 L CB -0.250 41.869 42.059 0.099 0.000 1.110 25 L HN 0.017 nan 8.230 nan 0.000 0.496 26 P HA 0.087 nan 4.420 nan 0.000 0.272 26 P C -0.799 176.427 177.300 -0.124 0.000 1.240 26 P CA -0.525 62.359 63.100 -0.361 0.000 0.791 26 P CB 0.587 31.898 31.700 -0.648 0.000 0.978 27 A N 0.619 123.390 122.820 -0.081 0.000 2.445 27 A HA 0.571 4.895 4.320 0.007 0.000 0.242 27 A C 0.651 178.241 177.584 0.011 0.000 1.075 27 A CA 0.672 52.689 52.037 -0.033 0.000 0.777 27 A CB -0.669 18.302 19.000 -0.047 0.000 1.013 27 A HN 0.811 nan 8.150 nan 0.000 0.493 28 G N 0.458 109.236 108.800 -0.037 0.000 2.442 28 G HA2 0.427 4.391 3.960 0.007 0.000 0.296 28 G HA3 0.427 4.391 3.960 0.007 0.000 0.296 28 G C -0.530 174.310 174.900 -0.099 0.000 1.564 28 G CA 0.157 45.195 45.100 -0.103 0.000 0.828 28 G HN 0.742 nan 8.290 nan 0.000 0.571 29 D N -1.041 119.275 120.400 -0.140 0.000 2.340 29 D HA 0.143 4.787 4.640 0.007 0.000 0.220 29 D C 0.708 176.964 176.300 -0.073 0.000 1.039 29 D CA 0.133 54.077 54.000 -0.094 0.000 0.866 29 D CB 0.634 41.380 40.800 -0.091 0.000 0.913 29 D HN 0.356 nan 8.370 nan 0.000 0.523 30 V N 0.219 120.077 119.914 -0.094 0.000 2.577 30 V HA 0.400 4.524 4.120 0.007 0.000 0.303 30 V C -0.214 175.851 176.094 -0.048 0.000 1.042 30 V CA -0.784 61.469 62.300 -0.078 0.000 0.872 30 V CB 2.026 33.754 31.823 -0.158 0.000 0.998 30 V HN -0.059 nan 8.190 nan 0.000 0.423 31 T N 4.071 118.615 114.554 -0.016 0.000 2.794 31 T HA 0.667 5.021 4.350 0.007 0.000 0.280 31 T C -0.427 174.264 174.700 -0.015 0.000 0.987 31 T CA -0.397 61.703 62.100 0.001 0.000 0.993 31 T CB 1.665 70.571 68.868 0.064 0.000 0.939 31 T HN 0.394 nan 8.240 nan 0.000 0.449 32 V N 3.226 123.080 119.914 -0.100 0.000 2.487 32 V HA 0.317 4.441 4.120 0.007 0.000 0.298 32 V C -0.493 175.455 176.094 -0.244 0.000 1.028 32 V CA -1.071 61.133 62.300 -0.160 0.000 0.860 32 V CB 1.989 33.691 31.823 -0.202 0.000 0.991 32 V HN 0.814 nan 8.190 nan 0.000 0.427 33 D N 3.613 123.888 120.400 -0.209 0.000 2.352 33 D HA 0.237 4.881 4.640 0.007 0.000 0.245 33 D C -0.088 175.941 176.300 -0.452 0.000 1.224 33 D CA 0.162 54.001 54.000 -0.268 0.000 0.879 33 D CB 1.736 42.446 40.800 -0.151 0.000 1.057 33 D HN 0.226 nan 8.370 nan 0.000 0.491 34 V N 3.255 122.943 119.914 -0.377 0.000 2.530 34 V HA 0.068 4.192 4.120 0.007 0.000 0.282 34 V C 1.070 177.017 176.094 -0.245 0.000 1.048 34 V CA -0.005 62.093 62.300 -0.337 0.000 0.997 34 V CB 1.047 32.695 31.823 -0.292 0.000 0.987 34 V HN 0.638 nan 8.190 nan 0.000 0.477 35 H N 1.932 120.938 119.070 -0.107 0.000 2.681 35 H HA 0.223 4.783 4.556 0.006 0.000 0.268 35 H C -0.541 174.437 175.328 -0.583 0.000 0.967 35 H CA -0.071 55.774 56.048 -0.339 0.000 1.233 35 H CB 0.682 30.273 29.762 -0.286 0.000 1.445 35 H HN 0.560 nan 8.280 nan 0.000 0.494 36 W N 0.079 121.454 121.300 0.125 0.000 3.127 36 W HA 0.546 5.210 4.660 0.006 0.000 0.330 36 W C -0.361 176.215 176.519 0.096 0.000 1.187 36 W CA -0.633 56.764 57.345 0.088 0.000 1.198 36 W CB 1.961 31.469 29.460 0.080 0.000 1.408 36 W HN -0.196 nan 8.180 nan 0.000 0.529 37 S N 0.833 116.732 115.700 0.332 0.000 2.911 37 S HA 0.869 5.342 4.470 0.007 0.000 0.319 37 S C -0.617 174.103 174.600 0.200 0.000 1.154 37 S CA -0.165 58.180 58.200 0.241 0.000 0.857 37 S CB 1.164 64.468 63.200 0.173 0.000 1.279 37 S HN 0.681 nan 8.310 nan 0.000 0.593 38 S N -0.038 115.749 115.700 0.145 0.000 2.656 38 S HA 0.677 5.151 4.470 0.007 0.000 0.273 38 S C -1.921 172.731 174.600 0.087 0.000 1.168 38 S CA -0.877 57.391 58.200 0.112 0.000 0.817 38 S CB 0.662 63.934 63.200 0.120 0.000 1.146 38 S HN 0.625 nan 8.310 nan 0.000 0.475 39 L N 2.212 123.480 121.223 0.074 0.000 2.298 39 L HA 0.538 4.882 4.340 0.007 0.000 0.284 39 L C -0.219 176.704 176.870 0.089 0.000 1.013 39 L CA -0.752 54.132 54.840 0.072 0.000 0.824 39 L CB 1.324 43.426 42.059 0.071 0.000 1.221 39 L HN 0.673 nan 8.230 nan 0.000 0.418 40 N N 0.877 119.629 118.700 0.087 0.000 2.476 40 N HA 0.097 4.841 4.740 0.007 0.000 0.276 40 N C 0.538 176.120 175.510 0.120 0.000 1.204 40 N CA -0.558 52.560 53.050 0.113 0.000 0.974 40 N CB 1.464 40.014 38.487 0.104 0.000 1.204 40 N HN 0.486 nan 8.380 nan 0.000 0.543 41 Y N 1.235 121.559 120.300 0.040 0.000 2.193 41 Y HA -0.218 4.335 4.550 0.005 0.000 0.285 41 Y C 2.459 178.376 175.900 0.030 0.000 1.166 41 Y CA 1.903 60.023 58.100 0.034 0.000 1.181 41 Y CB 0.112 38.587 38.460 0.026 0.000 0.976 41 Y HN 0.536 nan 8.280 nan 0.000 0.520 42 K N -0.166 120.275 120.400 0.068 0.000 2.155 42 K HA -0.160 4.164 4.320 0.007 0.000 0.203 42 K C 1.529 178.097 176.600 -0.054 0.000 1.052 42 K CA 1.590 57.871 56.287 -0.011 0.000 0.948 42 K CB -0.176 32.352 32.500 0.046 0.000 0.728 42 K HN 0.337 nan 8.250 nan 0.000 0.448 43 D N 0.714 121.103 120.400 -0.020 0.000 2.117 43 D HA -0.149 4.495 4.640 0.007 0.000 0.197 43 D C 1.800 178.072 176.300 -0.048 0.000 0.987 43 D CA 1.323 55.314 54.000 -0.016 0.000 0.829 43 D CB -0.101 40.711 40.800 0.019 0.000 0.961 43 D HN 0.342 nan 8.370 nan 0.000 0.460 44 A N 0.968 123.736 122.820 -0.087 0.000 1.902 44 A HA -0.131 4.192 4.320 0.007 0.000 0.217 44 A C 2.443 179.935 177.584 -0.153 0.000 1.181 44 A CA 0.909 52.879 52.037 -0.111 0.000 0.623 44 A CB -0.795 18.118 19.000 -0.146 0.000 0.818 44 A HN 0.176 nan 8.150 nan 0.000 0.443 45 L N -0.744 120.332 121.223 -0.245 0.000 2.017 45 L HA -0.219 4.125 4.340 0.007 0.000 0.208 45 L C 3.138 179.963 176.870 -0.075 0.000 1.073 45 L CA 1.171 55.900 54.840 -0.184 0.000 0.745 45 L CB -0.651 41.282 42.059 -0.210 0.000 0.894 45 L HN 0.435 nan 8.230 nan 0.000 0.432 46 A N 0.294 123.078 122.820 -0.059 0.000 1.917 46 A HA -0.219 4.105 4.320 0.007 0.000 0.219 46 A C 2.209 179.795 177.584 0.005 0.000 1.182 46 A CA 1.900 53.924 52.037 -0.022 0.000 0.633 46 A CB -0.752 18.228 19.000 -0.033 0.000 0.819 46 A HN 0.402 nan 8.150 nan 0.000 0.448 47 I N -0.004 120.560 120.570 -0.010 0.000 2.353 47 I HA -0.159 4.015 4.170 0.007 0.000 0.248 47 I C 2.459 178.584 176.117 0.014 0.000 1.119 47 I CA 1.623 62.927 61.300 0.007 0.000 1.417 47 I CB -0.347 37.654 38.000 0.002 0.000 1.078 47 I HN 0.508 nan 8.210 nan 0.000 0.421 48 T N -1.899 112.652 114.554 -0.006 0.000 3.148 48 T HA 0.175 4.529 4.350 0.007 0.000 0.253 48 T C 1.626 176.334 174.700 0.012 0.000 1.134 48 T CA 0.488 62.584 62.100 -0.005 0.000 1.051 48 T CB 0.091 68.942 68.868 -0.028 0.000 0.959 48 T HN 0.527 nan 8.240 nan 0.000 0.525 49 G N 1.329 110.152 108.800 0.039 0.000 2.168 49 G HA2 -0.315 3.649 3.960 0.007 0.000 0.263 49 G HA3 -0.315 3.649 3.960 0.007 0.000 0.263 49 G C -0.017 174.913 174.900 0.051 0.000 0.977 49 G CA 0.562 45.707 45.100 0.075 0.000 0.659 49 G HN 0.859 nan 8.290 nan 0.000 0.533 50 K N -0.091 120.319 120.400 0.017 0.000 2.090 50 K HA 0.532 4.856 4.320 0.007 0.000 0.249 50 K C 1.595 178.198 176.600 0.005 0.000 0.995 50 K CA 0.377 56.669 56.287 0.007 0.000 0.914 50 K CB 0.510 33.002 32.500 -0.012 0.000 1.057 50 K HN 1.210 nan 8.250 nan 0.000 0.462 51 G N 1.622 110.430 108.800 0.013 0.000 2.199 51 G HA2 -0.353 3.611 3.960 0.007 0.000 0.254 51 G HA3 -0.353 3.611 3.960 0.007 0.000 0.254 51 G C 0.225 175.132 174.900 0.011 0.000 0.982 51 G CA 0.683 45.789 45.100 0.010 0.000 0.632 51 G HN 0.818 nan 8.290 nan 0.000 0.529 52 K N -0.563 119.855 120.400 0.030 0.000 3.129 52 K HA -0.218 4.106 4.320 0.007 0.000 0.273 52 K C 1.551 178.165 176.600 0.023 0.000 1.123 52 K CA 1.035 57.346 56.287 0.040 0.000 0.800 52 K CB -1.163 31.350 32.500 0.021 0.000 1.238 52 K HN 0.419 nan 8.250 nan 0.000 0.492 53 I N 0.602 121.180 120.570 0.014 0.000 2.353 53 I HA -0.095 4.079 4.170 0.007 0.000 0.248 53 I C 1.262 177.366 176.117 -0.022 0.000 1.119 53 I CA 0.856 62.152 61.300 -0.007 0.000 1.417 53 I CB -0.325 37.664 38.000 -0.018 0.000 1.078 53 I HN 0.185 nan 8.210 nan 0.000 0.421 54 I N 1.322 121.869 120.570 -0.037 0.000 2.312 54 I HA 0.188 4.362 4.170 0.007 0.000 0.290 54 I C 0.952 177.020 176.117 -0.081 0.000 1.008 54 I CA -0.073 61.131 61.300 -0.159 0.000 1.226 54 I CB 1.294 39.034 38.000 -0.434 0.000 1.371 54 I HN 0.024 nan 8.210 nan 0.000 0.468 55 R N 2.712 123.193 120.500 -0.032 0.000 2.397 55 R HA 0.144 4.488 4.340 0.007 0.000 0.241 55 R C -0.381 176.019 176.300 0.167 0.000 0.914 55 R CA -0.048 56.107 56.100 0.091 0.000 1.071 55 R CB -0.178 30.169 30.300 0.079 0.000 1.116 55 R HN 0.551 nan 8.270 nan 0.000 0.524 56 H N -0.836 118.173 119.070 -0.102 0.000 2.856 56 H HA 0.459 5.019 4.556 0.006 0.000 0.355 56 H C -1.437 173.793 175.328 -0.163 0.000 1.079 56 H CA -1.206 54.838 56.048 -0.006 0.000 1.240 56 H CB 0.493 30.260 29.762 0.008 0.000 1.701 56 H HN -0.145 nan 8.280 nan 0.000 0.527 57 F N 4.327 124.070 119.950 -0.345 0.000 2.593 57 F HA 0.508 5.039 4.527 0.006 0.000 0.320 57 F C -1.668 173.917 175.800 -0.359 0.000 1.060 57 F CA -1.775 56.083 58.000 -0.237 0.000 0.940 57 F CB 1.325 40.266 39.000 -0.099 0.000 1.268 57 F HN 0.484 nan 8.300 nan 0.000 0.475 61 P HA 0.477 nan 4.420 nan 0.000 0.293 61 P C -0.073 177.237 177.300 0.016 0.000 1.304 61 P CA -0.008 63.073 63.100 -0.032 0.000 0.767 61 P CB 1.118 32.795 31.700 -0.037 0.000 1.247 62 G N -0.066 108.759 108.800 0.042 0.000 3.224 62 G HA2 -0.083 3.881 3.960 0.007 0.000 0.684 62 G HA3 -0.083 3.881 3.960 0.007 0.000 0.684 62 G C 0.373 175.337 174.900 0.108 0.000 1.180 62 G CA -0.092 45.056 45.100 0.080 0.000 1.099 62 G HN 0.649 nan 8.290 nan 0.000 0.476 63 I N -2.257 118.356 120.570 0.071 0.000 3.428 63 I HA 0.304 4.478 4.170 0.007 0.000 0.286 63 I C -0.314 175.812 176.117 0.016 0.000 1.287 63 I CA 0.213 61.538 61.300 0.041 0.000 1.396 63 I CB 0.057 38.062 38.000 0.009 0.000 1.062 63 I HN 0.148 nan 8.210 nan 0.000 0.471 64 D N 1.524 121.956 120.400 0.053 0.000 2.527 64 D HA 0.639 5.282 4.640 0.007 0.000 0.233 64 D C -0.832 175.532 176.300 0.107 0.000 1.063 64 D CA -0.055 53.945 54.000 0.000 0.000 0.880 64 D CB 2.463 43.300 40.800 0.060 0.000 1.457 64 D HN 0.182 nan 8.370 nan 0.000 0.475 65 F N -1.115 118.861 119.950 0.044 0.000 2.719 65 F HA 0.798 5.328 4.527 0.006 0.000 0.309 65 F C -1.916 173.892 175.800 0.014 0.000 1.138 65 F CA -1.353 56.673 58.000 0.043 0.000 0.943 65 F CB 0.938 39.952 39.000 0.024 0.000 1.304 65 F HN 0.354 nan 8.300 nan 0.000 0.445 66 A N 0.846 123.887 122.820 0.367 0.000 2.414 66 A HA 1.021 5.345 4.320 0.007 0.000 0.306 66 A C -0.390 177.335 177.584 0.236 0.000 1.054 66 A CA -0.192 51.995 52.037 0.250 0.000 0.724 66 A CB 1.305 20.401 19.000 0.161 0.000 1.267 66 A HN 2.195 nan 8.150 nan 0.000 0.418 67 G N -0.293 108.571 108.800 0.107 0.000 2.500 67 G HA2 0.682 4.646 3.960 0.007 0.000 0.299 67 G HA3 0.682 4.646 3.960 0.007 0.000 0.299 67 G C -0.618 174.201 174.900 -0.135 0.000 1.242 67 G CA 0.359 45.348 45.100 -0.185 0.000 0.859 67 G HN 1.562 nan 8.290 nan 0.000 0.481 68 T N -1.727 112.671 114.554 -0.259 0.000 2.863 68 T HA 0.622 4.976 4.350 0.007 0.000 0.285 68 T C -0.182 174.478 174.700 -0.067 0.000 1.009 68 T CA -0.584 61.471 62.100 -0.074 0.000 0.989 68 T CB 1.724 70.625 68.868 0.055 0.000 1.004 68 T HN 0.757 nan 8.240 nan 0.000 0.455 69 V N 3.476 123.361 119.914 -0.048 0.000 2.540 69 V HA 0.076 4.200 4.120 0.007 0.000 0.297 69 V C 1.525 177.631 176.094 0.020 0.000 1.024 69 V CA 0.308 62.587 62.300 -0.036 0.000 1.105 69 V CB -0.063 31.724 31.823 -0.061 0.000 0.938 69 V HN 1.106 nan 8.190 nan 0.000 0.482 70 H N 3.856 122.890 119.070 -0.060 0.000 2.399 70 H HA 0.526 5.086 4.556 0.007 0.000 0.300 70 H C 0.565 175.882 175.328 -0.018 0.000 1.048 70 H CA 1.148 57.174 56.048 -0.037 0.000 1.370 70 H CB 0.483 30.215 29.762 -0.048 0.000 1.428 70 H HN 0.778 nan 8.280 nan 0.000 0.534 71 A N -0.766 122.038 122.820 -0.027 0.000 2.574 71 A HA 0.590 4.914 4.320 0.007 0.000 0.297 71 A C -1.234 176.344 177.584 -0.011 0.000 1.062 71 A CA -0.142 51.857 52.037 -0.063 0.000 0.686 71 A CB 1.400 20.370 19.000 -0.049 0.000 1.285 71 A HN 0.238 nan 8.150 nan 0.000 0.403 72 S N 0.097 115.796 115.700 -0.001 0.000 2.566 72 S HA 0.534 5.008 4.470 0.007 0.000 0.273 72 S C -0.759 173.855 174.600 0.023 0.000 1.157 72 S CA -0.370 57.844 58.200 0.023 0.000 0.938 72 S CB 1.332 64.578 63.200 0.076 0.000 1.087 72 S HN 0.566 nan 8.310 nan 0.000 0.474 73 E N 1.913 122.120 120.200 0.011 0.000 2.501 73 E HA 0.168 4.522 4.350 0.007 0.000 0.201 73 E C -0.517 176.091 176.600 0.014 0.000 1.016 73 E CA -0.046 56.357 56.400 0.004 0.000 0.920 73 E CB 0.286 29.977 29.700 -0.016 0.000 1.023 73 E HN 0.650 nan 8.360 nan 0.000 0.474 74 D N 1.823 122.254 120.400 0.051 0.000 2.274 74 D HA 0.098 4.742 4.640 0.007 0.000 0.239 74 D C -1.673 174.674 176.300 0.079 0.000 1.104 74 D CA -2.177 51.871 54.000 0.080 0.000 0.840 74 D CB 1.980 42.888 40.800 0.180 0.000 1.100 74 D HN -0.179 nan 8.370 nan 0.000 0.477 75 P HA -0.013 nan 4.420 nan 0.000 0.230 75 P C 0.831 178.089 177.300 -0.070 0.000 1.158 75 P CA 0.471 63.564 63.100 -0.012 0.000 0.769 75 P CB 0.387 32.072 31.700 -0.026 0.000 0.807 76 R N -1.540 118.863 120.500 -0.161 0.000 2.275 76 R HA 0.139 4.483 4.340 0.007 0.000 0.199 76 R C 0.194 176.073 176.300 -0.702 0.000 0.989 76 R CA 0.485 56.303 56.100 -0.470 0.000 1.016 76 R CB -0.156 29.720 30.300 -0.707 0.000 0.918 76 R HN 0.207 nan 8.270 nan 0.000 0.473 77 F N 0.626 120.588 119.950 0.019 0.000 2.540 77 F HA 0.306 4.837 4.527 0.007 0.000 0.317 77 F C 0.455 176.272 175.800 0.028 0.000 1.104 77 F CA -1.294 56.701 58.000 -0.007 0.000 0.913 77 F CB 1.345 40.313 39.000 -0.054 0.000 1.170 77 F HN -0.023 nan 8.300 nan 0.000 0.450 78 H N 0.656 119.818 119.070 0.154 0.000 2.679 78 H HA 0.816 5.376 4.556 0.007 0.000 0.367 78 H C -0.761 174.608 175.328 0.067 0.000 1.162 78 H CA -1.434 54.659 56.048 0.075 0.000 1.181 78 H CB 1.364 31.146 29.762 0.033 0.000 1.693 78 H HN 0.811 nan 8.280 nan 0.000 0.538 79 A N 0.755 123.637 122.820 0.103 0.000 2.567 79 A HA 0.370 4.694 4.320 0.007 0.000 0.240 79 A C 1.586 179.208 177.584 0.064 0.000 1.053 79 A CA 1.126 53.180 52.037 0.029 0.000 0.755 79 A CB -1.082 17.917 19.000 -0.001 0.000 0.978 79 A HN 1.623 nan 8.150 nan 0.000 0.507 80 G N 0.690 109.496 108.800 0.010 0.000 2.217 80 G HA2 -0.270 3.694 3.960 0.007 0.000 0.246 80 G HA3 -0.270 3.694 3.960 0.007 0.000 0.246 80 G C 0.456 175.345 174.900 -0.019 0.000 0.990 80 G CA 0.547 45.672 45.100 0.043 0.000 0.627 80 G HN 1.219 nan 8.290 nan 0.000 0.522 81 Q N 1.097 120.754 119.800 -0.239 0.000 2.337 81 Q HA 0.349 4.693 4.340 0.007 0.000 0.270 81 Q C -0.187 175.763 176.000 -0.084 0.000 1.002 81 Q CA -0.126 55.495 55.803 -0.305 0.000 0.888 81 Q CB 0.350 28.668 28.738 -0.700 0.000 1.222 81 Q HN 0.384 nan 8.270 nan 0.000 0.400 82 E N 2.914 123.108 120.200 -0.009 0.000 2.290 82 E HA 0.194 4.548 4.350 0.007 0.000 0.277 82 E C -0.464 176.139 176.600 0.004 0.000 1.035 82 E CA -0.056 56.357 56.400 0.021 0.000 0.873 82 E CB 1.108 30.837 29.700 0.050 0.000 1.029 82 E HN 0.476 nan 8.360 nan 0.000 0.419 83 V N 0.163 120.068 119.914 -0.014 0.000 3.160 83 V HA 0.753 4.877 4.120 0.007 0.000 0.310 83 V C -0.762 175.276 176.094 -0.094 0.000 1.181 83 V CA -1.166 61.102 62.300 -0.054 0.000 1.047 83 V CB 1.805 33.567 31.823 -0.101 0.000 1.068 83 V HN 0.487 nan 8.190 nan 0.000 0.441 84 L N 0.478 121.570 121.223 -0.218 0.000 2.359 84 L HA 0.961 5.305 4.340 0.007 0.000 0.256 84 L C -1.091 175.512 176.870 -0.445 0.000 1.026 84 L CA -0.902 53.742 54.840 -0.327 0.000 0.828 84 L CB 1.973 43.728 42.059 -0.508 0.000 1.406 84 L HN 0.955 nan 8.230 nan 0.000 0.413 85 L N 0.896 121.738 121.223 -0.635 0.000 2.455 85 L HA 0.890 5.233 4.340 0.007 0.000 0.264 85 L C -1.161 175.443 176.870 -0.443 0.000 0.968 85 L CA 0.104 54.583 54.840 -0.603 0.000 0.827 85 L CB 2.336 43.798 42.059 -0.995 0.000 1.317 85 L HN 1.072 nan 8.230 nan 0.000 0.407 86 T N 1.156 115.566 114.554 -0.240 0.000 2.886 86 T HA 0.847 5.201 4.350 0.007 0.000 0.292 86 T C 0.177 174.760 174.700 -0.195 0.000 1.012 86 T CA 0.092 62.086 62.100 -0.178 0.000 0.982 86 T CB 1.706 70.504 68.868 -0.118 0.000 1.018 86 T HN 1.568 nan 8.240 nan 0.000 0.451 87 G N 2.276 110.971 108.800 -0.175 0.000 2.512 87 G HA2 -0.149 3.815 3.960 0.007 0.000 0.240 87 G HA3 -0.149 3.815 3.960 0.007 0.000 0.240 87 G C 0.008 174.738 174.900 -0.282 0.000 1.246 87 G CA 0.415 45.355 45.100 -0.267 0.000 0.919 87 G HN 1.701 nan 8.290 nan 0.000 0.577 88 W N -0.859 120.207 121.300 -0.389 0.000 3.520 88 W HA -0.023 4.641 4.660 0.007 0.000 0.305 88 W C 2.021 178.057 176.519 -0.805 0.000 1.150 88 W CA 1.934 58.838 57.345 -0.734 0.000 0.656 88 W CB -1.675 26.971 29.460 -1.356 0.000 2.198 88 W HN 2.719 nan 8.180 nan 0.000 1.417 89 G N -2.310 106.318 108.800 -0.287 0.000 2.241 89 G HA2 -0.271 3.693 3.960 0.007 0.000 0.244 89 G HA3 -0.271 3.693 3.960 0.007 0.000 0.244 89 G C 0.159 174.990 174.900 -0.115 0.000 0.998 89 G CA -0.265 44.721 45.100 -0.190 0.000 0.621 89 G HN 0.593 nan 8.290 nan 0.000 0.519 90 V N 1.293 121.101 119.914 -0.177 0.000 2.617 90 V HA 0.387 4.511 4.120 0.007 0.000 0.304 90 V C 1.975 178.124 176.094 0.092 0.000 1.040 90 V CA 1.788 64.116 62.300 0.047 0.000 1.149 90 V CB 0.631 32.507 31.823 0.088 0.000 0.914 90 V HN 2.078 nan 8.190 nan 0.000 0.487 91 G N 3.332 112.234 108.800 0.170 0.000 2.179 91 G HA2 -0.247 3.717 3.960 0.007 0.000 0.260 91 G HA3 -0.247 3.717 3.960 0.007 0.000 0.260 91 G C 0.480 175.412 174.900 0.053 0.000 0.977 91 G CA 0.667 45.832 45.100 0.107 0.000 0.641 91 G HN 0.733 nan 8.290 nan 0.000 0.533 92 E N -0.721 119.512 120.200 0.055 0.000 2.476 92 E HA 0.097 4.451 4.350 0.007 0.000 0.193 92 E C 1.741 178.365 176.600 0.039 0.000 0.966 92 E CA 0.636 57.047 56.400 0.018 0.000 1.114 92 E CB 0.019 29.717 29.700 -0.003 0.000 1.151 92 E HN 0.465 nan 8.360 nan 0.000 0.487 93 N N -0.264 118.484 118.700 0.081 0.000 2.177 93 N HA 0.056 4.800 4.740 0.007 0.000 0.218 93 N C -0.454 175.175 175.510 0.198 0.000 1.182 93 N CA -0.069 53.047 53.050 0.110 0.000 0.882 93 N CB 0.323 38.855 38.487 0.076 0.000 1.052 93 N HN 0.077 nan 8.380 nan 0.000 0.519 94 H N -1.342 117.810 119.070 0.137 0.000 2.894 94 H HA 0.347 4.907 4.556 0.006 0.000 0.367 94 H C -1.251 174.271 175.328 0.323 0.000 1.144 94 H CA -0.880 55.292 56.048 0.208 0.000 1.180 94 H CB 0.827 30.738 29.762 0.249 0.000 1.758 94 H HN -0.066 nan 8.280 nan 0.000 0.541 95 W N 3.507 124.757 121.300 -0.083 0.000 2.295 95 W HA 0.261 4.925 4.660 0.006 0.000 0.335 95 W C 0.946 177.585 176.519 0.200 0.000 1.351 95 W CA 0.657 58.015 57.345 0.023 0.000 1.273 95 W CB 0.207 29.623 29.460 -0.073 0.000 1.214 95 W HN 0.724 nan 8.180 nan 0.000 0.563 96 G N 1.340 110.310 108.800 0.283 0.000 2.532 96 G HA2 0.420 4.384 3.960 0.007 0.000 0.291 96 G HA3 0.420 4.384 3.960 0.007 0.000 0.291 96 G C 0.973 175.989 174.900 0.194 0.000 1.349 96 G CA -0.244 45.003 45.100 0.244 0.000 1.038 96 G HN 0.627 nan 8.290 nan 0.000 0.518 97 G N -0.899 108.062 108.800 0.268 0.000 2.422 97 G HA2 -0.074 3.890 3.960 0.007 0.000 0.218 97 G HA3 -0.074 3.890 3.960 0.007 0.000 0.218 97 G C 1.011 175.964 174.900 0.088 0.000 1.146 97 G CA 0.094 45.366 45.100 0.286 0.000 0.769 97 G HN 0.358 nan 8.290 nan 0.000 0.547 98 L N 1.476 122.722 121.223 0.038 0.000 2.437 98 L HA 0.555 4.899 4.340 0.007 0.000 0.243 98 L C 0.431 177.251 176.870 -0.083 0.000 1.346 98 L CA -0.376 54.454 54.840 -0.017 0.000 1.233 98 L CB -0.298 41.749 42.059 -0.020 0.000 1.436 98 L HN 0.241 nan 8.230 nan 0.000 0.416 99 A N 0.264 123.024 122.820 -0.100 0.000 2.612 99 A HA 0.419 4.743 4.320 0.007 0.000 0.293 99 A C 0.386 177.880 177.584 -0.149 0.000 1.075 99 A CA -0.601 51.352 52.037 -0.141 0.000 0.680 99 A CB 1.069 19.973 19.000 -0.160 0.000 1.279 99 A HN 0.403 nan 8.150 nan 0.000 0.411 100 E N -0.338 119.774 120.200 -0.146 0.000 2.347 100 E HA -0.022 4.331 4.350 0.007 0.000 0.196 100 E C 0.629 177.122 176.600 -0.180 0.000 1.008 100 E CA 0.777 57.090 56.400 -0.144 0.000 0.852 100 E CB 0.246 29.876 29.700 -0.116 0.000 0.783 100 E HN 0.419 nan 8.360 nan 0.000 0.505 101 R N -0.414 119.974 120.500 -0.188 0.000 2.668 101 R HA 0.581 4.925 4.340 0.007 0.000 0.272 101 R C -2.021 174.157 176.300 -0.205 0.000 1.019 101 R CA -0.410 55.562 56.100 -0.214 0.000 0.894 101 R CB 1.805 32.004 30.300 -0.169 0.000 1.228 101 R HN -0.013 nan 8.270 nan 0.000 0.460 102 A N 3.205 125.860 122.820 -0.274 0.000 2.475 102 A HA 0.672 4.996 4.320 0.007 0.000 0.301 102 A C -1.483 176.057 177.584 -0.074 0.000 1.059 102 A CA -0.788 51.133 52.037 -0.192 0.000 0.710 102 A CB 1.925 20.626 19.000 -0.498 0.000 1.288 102 A HN 0.710 nan 8.150 nan 0.000 0.408 103 R N 0.936 121.493 120.500 0.096 0.000 2.476 103 R HA 0.659 5.003 4.340 0.007 0.000 0.305 103 R C -1.227 175.216 176.300 0.239 0.000 0.965 103 R CA -0.334 55.830 56.100 0.106 0.000 0.867 103 R CB 1.606 31.950 30.300 0.074 0.000 1.176 103 R HN 1.077 nan 8.270 nan 0.000 0.447 104 V N -0.243 119.728 119.914 0.093 0.000 3.181 104 V HA 0.568 4.692 4.120 0.007 0.000 0.308 104 V C -0.847 175.041 176.094 -0.343 0.000 1.214 104 V CA -1.345 60.934 62.300 -0.034 0.000 1.053 104 V CB 2.001 33.946 31.823 0.204 0.000 1.069 104 V HN 0.635 nan 8.190 nan 0.000 0.441 105 K N 1.017 120.887 120.400 -0.884 0.000 2.350 105 K HA 0.388 4.712 4.320 0.007 0.000 0.279 105 K C 1.339 177.554 176.600 -0.642 0.000 1.027 105 K CA 0.397 56.126 56.287 -0.931 0.000 0.969 105 K CB 1.181 32.708 32.500 -1.621 0.000 0.954 105 K HN 1.024 nan 8.250 nan 0.000 0.474 106 G N 2.501 111.066 108.800 -0.393 0.000 2.470 106 G HA2 -0.229 3.735 3.960 0.007 0.000 0.220 106 G HA3 -0.229 3.735 3.960 0.007 0.000 0.220 106 G C 0.777 175.575 174.900 -0.170 0.000 1.121 106 G CA 0.495 45.446 45.100 -0.248 0.000 0.766 106 G HN 0.617 nan 8.290 nan 0.000 0.553 107 D N -0.218 119.993 120.400 -0.315 0.000 2.263 107 D HA -0.061 4.583 4.640 0.007 0.000 0.208 107 D C 1.613 177.739 176.300 -0.290 0.000 0.971 107 D CA 0.517 54.351 54.000 -0.277 0.000 0.867 107 D CB -0.080 40.487 40.800 -0.389 0.000 0.929 107 D HN 0.501 nan 8.370 nan 0.000 0.492 108 W N 0.620 121.610 121.300 -0.517 0.000 3.077 108 W HA 0.278 4.942 4.660 0.008 0.000 0.266 108 W C 0.600 177.001 176.519 -0.197 0.000 1.300 108 W CA -0.459 56.514 57.345 -0.621 0.000 1.586 108 W CB -0.642 28.553 29.460 -0.441 0.000 1.103 108 W HN -0.105 nan 8.180 nan 0.000 0.652 109 L N 0.327 121.521 121.223 -0.048 0.000 2.379 109 L HA 0.437 4.781 4.340 0.007 0.000 0.269 109 L C 0.019 176.894 176.870 0.009 0.000 1.084 109 L CA -0.699 54.039 54.840 -0.170 0.000 0.802 109 L CB 1.180 42.851 42.059 -0.647 0.000 1.175 109 L HN -0.518 nan 8.230 nan 0.000 0.448 110 V N 1.519 121.400 119.914 -0.054 0.000 2.540 110 V HA 0.469 4.593 4.120 0.007 0.000 0.302 110 V C 0.226 176.326 176.094 0.010 0.000 1.035 110 V CA -0.903 61.403 62.300 0.010 0.000 0.873 110 V CB 1.695 33.408 31.823 -0.183 0.000 0.992 110 V HN 0.872 nan 8.190 nan 0.000 0.428 111 A N 4.319 127.243 122.820 0.172 0.000 2.511 111 A HA 0.435 4.759 4.320 0.007 0.000 0.242 111 A C -0.204 177.367 177.584 -0.023 0.000 1.069 111 A CA -0.084 52.033 52.037 0.133 0.000 0.763 111 A CB -0.001 19.077 19.000 0.130 0.000 1.001 111 A HN 0.943 nan 8.150 nan 0.000 0.498 112 L N 5.599 126.793 121.223 -0.048 0.000 2.534 112 L HA 0.266 4.610 4.340 0.007 0.000 0.271 112 L C -1.798 175.057 176.870 -0.026 0.000 1.178 112 L CA -0.986 53.797 54.840 -0.094 0.000 0.907 112 L CB -0.083 41.944 42.059 -0.053 0.000 1.164 112 L HN 0.491 nan 8.230 nan 0.000 0.482 113 P HA 0.180 nan 4.420 nan 0.000 0.271 113 P C -0.998 176.332 177.300 0.049 0.000 1.218 113 P CA -0.486 62.644 63.100 0.049 0.000 0.780 113 P CB 0.590 32.356 31.700 0.109 0.000 0.901 114 A N 1.813 124.665 122.820 0.054 0.000 2.548 114 A HA 0.402 4.726 4.320 0.007 0.000 0.247 114 A C 1.435 179.053 177.584 0.057 0.000 1.067 114 A CA 0.872 52.939 52.037 0.050 0.000 0.757 114 A CB -1.413 17.616 19.000 0.048 0.000 0.996 114 A HN 0.921 nan 8.150 nan 0.000 0.504 115 G N 0.433 109.262 108.800 0.049 0.000 2.179 115 G HA2 -0.026 3.938 3.960 0.007 0.000 0.220 115 G HA3 -0.026 3.938 3.960 0.007 0.000 0.220 115 G C -0.230 174.703 174.900 0.054 0.000 0.990 115 G CA 0.255 45.388 45.100 0.054 0.000 0.646 115 G HN 1.633 nan 8.290 nan 0.000 0.517 116 L N 2.386 123.634 121.223 0.042 0.000 2.381 116 L HA 0.811 5.155 4.340 0.007 0.000 0.274 116 L C 0.607 177.459 176.870 -0.030 0.000 0.988 116 L CA -0.390 54.462 54.840 0.020 0.000 0.824 116 L CB 1.815 43.919 42.059 0.076 0.000 1.263 116 L HN 0.615 nan 8.230 nan 0.000 0.410 117 S N 2.158 117.803 115.700 -0.092 0.000 2.592 117 S HA 0.207 4.681 4.470 0.007 0.000 0.271 117 S C 1.175 175.711 174.600 -0.106 0.000 1.326 117 S CA 0.237 58.382 58.200 -0.092 0.000 1.024 117 S CB 1.297 64.415 63.200 -0.136 0.000 0.921 117 S HN 0.747 nan 8.310 nan 0.000 0.527 118 S N 0.959 116.636 115.700 -0.037 0.000 2.370 118 S HA -0.188 4.286 4.470 0.007 0.000 0.226 118 S C 2.025 176.510 174.600 -0.192 0.000 1.033 118 S CA 1.519 59.724 58.200 0.009 0.000 1.011 118 S CB -0.619 62.717 63.200 0.226 0.000 0.852 118 S HN 0.805 nan 8.310 nan 0.000 0.457 119 R N 0.667 120.882 120.500 -0.475 0.000 2.073 119 R HA -0.026 4.318 4.340 0.007 0.000 0.234 119 R C 2.062 177.997 176.300 -0.608 0.000 1.134 119 R CA 2.003 57.438 56.100 -1.109 0.000 0.952 119 R CB -0.505 29.121 30.300 -1.124 0.000 0.850 119 R HN 0.562 nan 8.270 nan 0.000 0.433 120 N N 0.126 118.564 118.700 -0.437 0.000 2.309 120 N HA -0.058 4.686 4.740 0.007 0.000 0.182 120 N C 0.584 176.053 175.510 -0.068 0.000 1.018 120 N CA 0.274 53.082 53.050 -0.403 0.000 0.876 120 N CB -0.012 37.958 38.487 -0.861 0.000 0.972 120 N HN 0.257 nan 8.380 nan 0.000 0.434 124 I N 1.689 122.481 120.570 0.370 0.000 2.163 124 I HA -0.020 4.154 4.170 0.007 0.000 0.240 124 I C 1.713 177.996 176.117 0.277 0.000 1.081 124 I CA 1.767 63.275 61.300 0.346 0.000 1.353 124 I CB -0.760 37.470 38.000 0.384 0.000 1.054 124 I HN 0.485 nan 8.210 nan 0.000 0.407 125 G N 0.481 109.481 108.800 0.333 0.000 2.598 125 G HA2 -0.340 3.624 3.960 0.007 0.000 0.269 125 G HA3 -0.340 3.624 3.960 0.007 0.000 0.269 125 G C 0.652 175.708 174.900 0.260 0.000 1.289 125 G CA 0.286 45.549 45.100 0.272 0.000 0.926 125 G HN 0.201 nan 8.290 nan 0.000 0.567 126 T N 1.164 115.827 114.554 0.182 0.000 2.746 126 T HA 0.043 4.397 4.350 0.007 0.000 0.267 126 T C 2.906 177.697 174.700 0.152 0.000 1.039 126 T CA 3.052 65.256 62.100 0.172 0.000 1.142 126 T CB -0.713 68.219 68.868 0.107 0.000 0.866 126 T HN 1.459 nan 8.240 nan 0.000 0.444 127 A N 1.229 124.119 122.820 0.117 0.000 1.883 127 A HA 0.035 4.359 4.320 0.007 0.000 0.217 127 A C 2.608 180.210 177.584 0.030 0.000 1.186 127 A CA 2.056 54.137 52.037 0.073 0.000 0.624 127 A CB -1.359 17.698 19.000 0.094 0.000 0.822 127 A HN 0.526 nan 8.150 nan 0.000 0.444 128 G N -1.688 107.145 108.800 0.055 0.000 2.403 128 G HA2 -0.145 3.819 3.960 0.007 0.000 0.216 128 G HA3 -0.145 3.819 3.960 0.007 0.000 0.216 128 G C 1.439 176.251 174.900 -0.147 0.000 1.154 128 G CA 1.042 46.122 45.100 -0.034 0.000 0.784 128 G HN 0.492 nan 8.290 nan 0.000 0.538 129 F N 2.369 122.121 119.950 -0.330 0.000 2.134 129 F HA -0.085 4.446 4.527 0.006 0.000 0.299 129 F C 2.704 178.303 175.800 -0.334 0.000 1.097 129 F CA 2.070 59.753 58.000 -0.528 0.000 1.264 129 F CB -0.577 38.118 39.000 -0.507 0.000 1.001 129 F HN 0.097 nan 8.300 nan 0.000 0.479 130 T N 1.230 115.616 114.554 -0.281 0.000 2.746 130 T HA -0.001 4.353 4.350 0.007 0.000 0.267 130 T C 1.350 175.859 174.700 -0.318 0.000 1.039 130 T CA 0.809 62.711 62.100 -0.330 0.000 1.142 130 T CB -0.884 67.899 68.868 -0.141 0.000 0.866 130 T HN 0.392 nan 8.240 nan 0.000 0.444 134 C N 0.829 119.970 119.300 -0.265 0.000 2.429 134 C HA -0.002 4.462 4.460 0.007 0.000 0.277 134 C C 1.885 176.755 174.990 -0.200 0.000 1.262 134 C CA 0.085 58.976 59.018 -0.211 0.000 1.733 134 C CB -0.333 27.283 27.740 -0.206 0.000 2.010 134 C HN 0.199 nan 8.230 nan 0.000 0.483 138 L N 0.751 121.916 121.223 -0.095 0.000 2.046 138 L HA -0.144 4.200 4.340 0.007 0.000 0.208 138 L C 2.373 179.226 176.870 -0.028 0.000 1.077 138 L CA 1.960 56.752 54.840 -0.079 0.000 0.747 138 L CB -0.488 41.481 42.059 -0.150 0.000 0.896 138 L HN 0.531 nan 8.230 nan 0.000 0.432 139 E N 0.063 120.249 120.200 -0.023 0.000 2.077 139 E HA -0.220 4.134 4.350 0.007 0.000 0.193 139 E C 1.770 178.373 176.600 0.005 0.000 0.989 139 E CA 1.248 57.657 56.400 0.015 0.000 0.800 139 E CB -0.070 29.638 29.700 0.013 0.000 0.746 139 E HN 0.422 nan 8.360 nan 0.000 0.452 140 D N 0.498 120.890 120.400 -0.013 0.000 2.149 140 D HA -0.149 4.495 4.640 0.007 0.000 0.198 140 D C 1.606 177.904 176.300 -0.003 0.000 0.990 140 D CA 1.301 55.295 54.000 -0.011 0.000 0.839 140 D CB -0.175 40.611 40.800 -0.022 0.000 0.948 140 D HN 0.173 nan 8.370 nan 0.000 0.460 141 A N -0.576 122.241 122.820 -0.005 0.000 2.238 141 A HA 0.388 4.712 4.320 0.007 0.000 0.208 141 A C 1.732 179.325 177.584 0.016 0.000 1.177 141 A CA 1.087 53.125 52.037 0.002 0.000 0.804 141 A CB -0.255 18.742 19.000 -0.005 0.000 0.823 141 A HN 0.262 nan 8.150 nan 0.000 0.482 142 G N -0.747 108.067 108.800 0.023 0.000 2.136 142 G HA2 -0.188 3.776 3.960 0.007 0.000 0.242 142 G HA3 -0.188 3.776 3.960 0.007 0.000 0.242 142 G C -0.051 174.882 174.900 0.055 0.000 0.989 142 G CA 0.101 45.222 45.100 0.035 0.000 0.682 142 G HN 0.331 nan 8.290 nan 0.000 0.522 143 I N 1.226 121.839 120.570 0.070 0.000 2.436 143 I HA 0.356 4.530 4.170 0.007 0.000 0.289 143 I C 1.033 177.280 176.117 0.216 0.000 1.083 143 I CA 0.043 61.413 61.300 0.118 0.000 1.372 143 I CB 0.225 38.278 38.000 0.089 0.000 1.408 143 I HN 0.186 nan 8.210 nan 0.000 0.516 144 R N 7.092 127.691 120.500 0.166 0.000 2.787 144 R HA 0.408 4.752 4.340 0.007 0.000 0.271 144 R C -1.638 174.624 176.300 -0.062 0.000 0.993 144 R CA -1.513 54.619 56.100 0.053 0.000 0.993 144 R CB 0.696 30.983 30.300 -0.021 0.000 1.155 144 R HN 0.189 nan 8.270 nan 0.000 0.486 145 P HA -0.288 nan 4.420 nan 0.000 0.217 145 P C 0.848 178.059 177.300 -0.150 0.000 1.151 145 P CA 1.466 64.239 63.100 -0.546 0.000 0.849 145 P CB 0.164 31.497 31.700 -0.613 0.000 0.787 146 Q N -1.170 118.566 119.800 -0.108 0.000 2.436 146 Q HA -0.113 4.231 4.340 0.007 0.000 0.209 146 Q C 0.828 176.829 176.000 0.002 0.000 0.965 146 Q CA 1.089 56.866 55.803 -0.044 0.000 0.910 146 Q CB -0.629 28.083 28.738 -0.044 0.000 0.980 146 Q HN 0.227 nan 8.270 nan 0.000 0.491 147 D N 0.976 121.395 120.400 0.031 0.000 2.277 147 D HA 0.151 4.795 4.640 0.007 0.000 0.208 147 D C 0.891 177.237 176.300 0.076 0.000 0.962 147 D CA 1.349 55.384 54.000 0.059 0.000 0.865 147 D CB 0.679 41.526 40.800 0.080 0.000 0.939 147 D HN 0.468 nan 8.370 nan 0.000 0.510 148 G N 0.252 109.110 108.800 0.098 0.000 2.357 148 G HA2 -0.076 3.888 3.960 0.007 0.000 0.289 148 G HA3 -0.076 3.888 3.960 0.007 0.000 0.289 148 G C -1.395 173.610 174.900 0.175 0.000 1.302 148 G CA -0.928 44.240 45.100 0.112 0.000 0.936 148 G HN 0.026 nan 8.290 nan 0.000 0.513 149 E N -0.884 119.438 120.200 0.203 0.000 2.360 149 E HA 0.468 4.822 4.350 0.007 0.000 0.269 149 E C -0.112 176.678 176.600 0.317 0.000 1.022 149 E CA -0.390 56.178 56.400 0.279 0.000 0.887 149 E CB 1.104 31.022 29.700 0.364 0.000 0.990 149 E HN 0.419 nan 8.360 nan 0.000 0.426 150 V N 5.100 125.117 119.914 0.171 0.000 2.435 150 V HA 0.266 4.389 4.120 0.007 0.000 0.290 150 V C -0.245 175.733 176.094 -0.192 0.000 1.030 150 V CA -0.697 61.597 62.300 -0.010 0.000 0.881 150 V CB 1.561 33.297 31.823 -0.145 0.000 0.983 150 V HN 0.494 nan 8.190 nan 0.000 0.445 151 V N 6.444 126.072 119.914 -0.477 0.000 2.483 151 V HA 0.636 4.760 4.120 0.007 0.000 0.295 151 V C -0.509 175.275 176.094 -0.517 0.000 1.035 151 V CA -0.160 61.684 62.300 -0.761 0.000 0.896 151 V CB 2.038 32.852 31.823 -1.681 0.000 0.986 151 V HN 0.638 nan 8.190 nan 0.000 0.447 152 V N 6.216 125.884 119.914 -0.410 0.000 2.409 152 V HA 0.533 4.657 4.120 0.007 0.000 0.291 152 V C 0.343 176.245 176.094 -0.319 0.000 1.020 152 V CA -0.182 61.929 62.300 -0.315 0.000 0.848 152 V CB 1.887 33.574 31.823 -0.228 0.000 0.990 152 V HN 1.057 nan 8.190 nan 0.000 0.430 153 T N 0.568 114.935 114.554 -0.312 0.000 2.927 153 T HA 0.609 4.963 4.350 0.007 0.000 0.281 153 T C 0.995 175.573 174.700 -0.203 0.000 0.998 153 T CA 0.117 62.036 62.100 -0.301 0.000 1.019 153 T CB 1.508 70.169 68.868 -0.345 0.000 1.061 153 T HN 1.837 nan 8.240 nan 0.000 0.518 154 G N 0.198 108.896 108.800 -0.170 0.000 2.390 154 G HA2 -0.091 3.873 3.960 0.007 0.000 0.299 154 G HA3 -0.091 3.873 3.960 0.007 0.000 0.299 154 G C 0.996 175.851 174.900 -0.076 0.000 1.002 154 G CA 0.301 45.333 45.100 -0.112 0.000 0.979 154 G HN 1.467 nan 8.290 nan 0.000 0.513 155 A N 0.099 122.874 122.820 -0.075 0.000 1.972 155 A HA 0.146 4.470 4.320 0.007 0.000 0.219 155 A C 2.613 180.217 177.584 0.033 0.000 1.169 155 A CA 2.366 54.371 52.037 -0.052 0.000 0.635 155 A CB -0.436 18.515 19.000 -0.082 0.000 0.810 155 A HN 1.777 nan 8.150 nan 0.000 0.446 156 S N -0.698 115.051 115.700 0.082 0.000 2.603 156 S HA 0.318 4.792 4.470 0.007 0.000 0.220 156 S C 1.129 175.828 174.600 0.166 0.000 0.967 156 S CA 0.371 58.692 58.200 0.202 0.000 0.920 156 S CB -0.583 62.724 63.200 0.179 0.000 0.773 156 S HN 0.653 nan 8.310 nan 0.000 0.529 157 G N 0.430 109.282 108.800 0.086 0.000 2.535 157 G HA2 0.489 4.453 3.960 0.007 0.000 0.282 157 G HA3 0.489 4.453 3.960 0.007 0.000 0.282 157 G C 0.969 175.928 174.900 0.098 0.000 1.350 157 G CA -0.364 44.776 45.100 0.067 0.000 1.039 157 G HN 0.314 nan 8.290 nan 0.000 0.509 158 G N -1.297 107.556 108.800 0.090 0.000 2.453 158 G HA2 -0.139 3.825 3.960 0.007 0.000 0.215 158 G HA3 -0.139 3.825 3.960 0.007 0.000 0.215 158 G C 1.699 176.657 174.900 0.096 0.000 1.201 158 G CA 1.498 46.667 45.100 0.115 0.000 0.784 158 G HN 0.452 nan 8.290 nan 0.000 0.545 159 V N 1.684 121.620 119.914 0.037 0.000 2.295 159 V HA -0.061 4.063 4.120 0.007 0.000 0.246 159 V C 3.174 179.248 176.094 -0.032 0.000 1.049 159 V CA 2.018 64.309 62.300 -0.015 0.000 1.024 159 V CB -1.227 30.563 31.823 -0.056 0.000 0.648 159 V HN 0.444 nan 8.190 nan 0.000 0.447 160 G N -0.501 108.283 108.800 -0.027 0.000 2.440 160 G HA2 -0.258 3.706 3.960 0.007 0.000 0.218 160 G HA3 -0.258 3.706 3.960 0.007 0.000 0.218 160 G C 1.854 176.749 174.900 -0.009 0.000 1.154 160 G CA 1.281 46.354 45.100 -0.044 0.000 0.767 160 G HN 0.505 nan 8.290 nan 0.000 0.552 161 S N 0.264 116.013 115.700 0.082 0.000 2.356 161 S HA -0.121 4.353 4.470 0.007 0.000 0.223 161 S C 2.597 177.296 174.600 0.166 0.000 1.032 161 S CA 1.800 60.094 58.200 0.156 0.000 1.005 161 S CB -0.498 62.889 63.200 0.311 0.000 0.867 161 S HN 0.489 nan 8.310 nan 0.000 0.449 162 T N 2.383 117.001 114.554 0.107 0.000 2.746 162 T HA -0.034 4.320 4.350 0.007 0.000 0.267 162 T C 2.131 176.677 174.700 -0.256 0.000 1.039 162 T CA 1.212 63.182 62.100 -0.217 0.000 1.142 162 T CB -0.517 68.238 68.868 -0.188 0.000 0.866 162 T HN 0.452 nan 8.240 nan 0.000 0.444 163 A N 1.123 123.844 122.820 -0.165 0.000 1.902 163 A HA -0.041 4.283 4.320 0.007 0.000 0.217 163 A C 2.605 180.094 177.584 -0.158 0.000 1.181 163 A CA 1.326 53.255 52.037 -0.181 0.000 0.623 163 A CB -1.083 17.813 19.000 -0.173 0.000 0.818 163 A HN 0.343 nan 8.150 nan 0.000 0.443 164 V N -0.072 119.769 119.914 -0.121 0.000 2.287 164 V HA -0.298 3.826 4.120 0.007 0.000 0.248 164 V C 3.065 179.122 176.094 -0.061 0.000 1.053 164 V CA 2.148 64.390 62.300 -0.097 0.000 1.027 164 V CB -1.289 30.471 31.823 -0.105 0.000 0.646 164 V HN 0.626 nan 8.190 nan 0.000 0.447 165 A N -0.492 122.278 122.820 -0.082 0.000 1.902 165 A HA -0.128 4.196 4.320 0.007 0.000 0.217 165 A C 2.221 179.754 177.584 -0.085 0.000 1.181 165 A CA 1.718 53.718 52.037 -0.062 0.000 0.623 165 A CB -0.505 18.426 19.000 -0.115 0.000 0.818 165 A HN 0.501 nan 8.150 nan 0.000 0.443 166 L N -0.741 120.376 121.223 -0.177 0.000 2.017 166 L HA -0.189 4.155 4.340 0.007 0.000 0.208 166 L C 2.610 179.448 176.870 -0.054 0.000 1.073 166 L CA 1.233 55.984 54.840 -0.148 0.000 0.745 166 L CB -0.590 41.350 42.059 -0.198 0.000 0.894 166 L HN 0.369 nan 8.230 nan 0.000 0.432 167 L N -1.125 120.065 121.223 -0.054 0.000 2.046 167 L HA -0.258 4.086 4.340 0.007 0.000 0.208 167 L C 2.703 179.670 176.870 0.162 0.000 1.077 167 L CA 1.232 56.083 54.840 0.018 0.000 0.747 167 L CB -0.705 41.287 42.059 -0.111 0.000 0.896 167 L HN 0.317 nan 8.230 nan 0.000 0.432 168 H N 0.508 119.585 119.070 0.012 0.000 2.319 168 H HA -0.208 4.352 4.556 0.007 0.000 0.299 168 H C 2.292 177.630 175.328 0.018 0.000 1.092 168 H CA 1.809 57.868 56.048 0.017 0.000 1.302 168 H CB 0.034 29.785 29.762 -0.019 0.000 1.373 168 H HN -0.010 nan 8.280 nan 0.000 0.497 169 K N 0.732 121.084 120.400 -0.081 0.000 2.103 169 K HA -0.104 4.220 4.320 0.007 0.000 0.207 169 K C 1.971 178.504 176.600 -0.112 0.000 1.048 169 K CA 1.502 57.707 56.287 -0.136 0.000 0.930 169 K CB -0.385 32.080 32.500 -0.058 0.000 0.716 169 K HN 0.452 nan 8.250 nan 0.000 0.444 170 L N -0.376 120.836 121.223 -0.018 0.000 2.610 170 L HA 0.057 4.401 4.340 0.007 0.000 0.232 170 L C 1.213 178.026 176.870 -0.095 0.000 1.149 170 L CA 0.607 55.453 54.840 0.010 0.000 0.872 170 L CB -0.024 42.137 42.059 0.170 0.000 0.992 170 L HN 0.510 nan 8.230 nan 0.000 0.447 171 G N -1.710 107.024 108.800 -0.109 0.000 2.159 171 G HA2 -0.284 3.680 3.960 0.007 0.000 0.227 171 G HA3 -0.284 3.680 3.960 0.007 0.000 0.227 171 G C -0.042 174.756 174.900 -0.170 0.000 0.986 171 G CA -0.591 44.401 45.100 -0.180 0.000 0.651 171 G HN 0.208 nan 8.290 nan 0.000 0.523 172 Y N 1.041 121.317 120.300 -0.040 0.000 2.301 172 Y HA 0.504 5.058 4.550 0.007 0.000 0.328 172 Y C 1.036 176.950 175.900 0.024 0.000 1.242 172 Y CA -0.379 57.716 58.100 -0.007 0.000 1.323 172 Y CB 0.643 39.096 38.460 -0.012 0.000 1.266 172 Y HN 0.080 nan 8.280 nan 0.000 0.527 173 Q N 2.151 122.069 119.800 0.196 0.000 2.293 173 Q HA 0.296 4.640 4.340 0.007 0.000 0.263 173 Q C -0.931 175.160 176.000 0.152 0.000 1.002 173 Q CA -0.247 55.647 55.803 0.152 0.000 0.910 173 Q CB 1.172 29.984 28.738 0.124 0.000 1.185 173 Q HN 0.404 nan 8.270 nan 0.000 0.401 174 V N 1.562 121.539 119.914 0.105 0.000 2.448 174 V HA 0.660 4.784 4.120 0.007 0.000 0.295 174 V C -0.310 175.790 176.094 0.009 0.000 1.025 174 V CA -0.985 61.336 62.300 0.036 0.000 0.859 174 V CB 1.716 33.542 31.823 0.006 0.000 0.988 174 V HN 0.788 nan 8.190 nan 0.000 0.431 175 A N 3.940 126.742 122.820 -0.030 0.000 2.271 175 A HA 0.884 5.208 4.320 0.007 0.000 0.317 175 A C 0.124 177.614 177.584 -0.157 0.000 1.245 175 A CA -0.327 51.686 52.037 -0.041 0.000 0.857 175 A CB 0.958 19.998 19.000 0.067 0.000 1.175 175 A HN 1.261 nan 8.150 nan 0.000 0.512 176 A N 2.528 125.274 122.820 -0.123 0.000 2.292 176 A HA 0.642 4.966 4.320 0.007 0.000 0.319 176 A C -0.404 177.099 177.584 -0.136 0.000 1.206 176 A CA -0.401 51.545 52.037 -0.152 0.000 0.835 176 A CB 0.687 19.609 19.000 -0.131 0.000 1.164 176 A HN 0.978 nan 8.150 nan 0.000 0.505 177 V N 2.059 121.866 119.914 -0.179 0.000 2.398 177 V HA 0.702 4.826 4.120 0.007 0.000 0.286 177 V C 0.335 176.372 176.094 -0.096 0.000 1.026 177 V CA -0.215 61.992 62.300 -0.155 0.000 0.868 177 V CB 1.305 32.900 31.823 -0.380 0.000 0.982 177 V HN 0.939 nan 8.190 nan 0.000 0.443 178 S N 2.684 118.382 115.700 -0.003 0.000 2.546 178 S HA 0.607 5.081 4.470 0.007 0.000 0.272 178 S C 0.807 175.461 174.600 0.091 0.000 1.140 178 S CA 0.142 58.372 58.200 0.049 0.000 0.920 178 S CB 1.889 65.158 63.200 0.115 0.000 1.083 178 S HN 0.962 nan 8.310 nan 0.000 0.476 179 G N 2.779 111.614 108.800 0.058 0.000 2.813 179 G HA2 0.183 4.147 3.960 0.007 0.000 0.209 179 G HA3 0.183 4.147 3.960 0.007 0.000 0.209 179 G C 0.341 175.273 174.900 0.052 0.000 1.150 179 G CA -0.032 45.102 45.100 0.057 0.000 0.785 179 G HN 0.602 nan 8.290 nan 0.000 0.535 180 R N -0.041 120.495 120.500 0.060 0.000 2.445 180 R HA 0.385 4.729 4.340 0.007 0.000 0.308 180 R C 0.062 176.340 176.300 -0.036 0.000 0.961 180 R CA -0.532 55.579 56.100 0.018 0.000 0.862 180 R CB 1.512 31.822 30.300 0.016 0.000 1.144 180 R HN -0.010 nan 8.270 nan 0.000 0.447 181 E N 0.195 120.300 120.200 -0.159 0.000 2.285 181 E HA -0.113 4.241 4.350 0.007 0.000 0.194 181 E C 1.443 177.828 176.600 -0.359 0.000 0.997 181 E CA 1.049 57.178 56.400 -0.453 0.000 0.845 181 E CB 0.166 29.688 29.700 -0.297 0.000 0.782 181 E HN 0.598 nan 8.360 nan 0.000 0.491 182 S N -0.169 115.448 115.700 -0.139 0.000 2.515 182 S HA -0.098 4.376 4.470 0.007 0.000 0.231 182 S C 1.864 176.469 174.600 0.009 0.000 0.987 182 S CA 1.116 59.278 58.200 -0.063 0.000 0.936 182 S CB -0.661 62.513 63.200 -0.042 0.000 0.766 182 S HN 0.364 nan 8.310 nan 0.000 0.528 183 T N -1.759 112.836 114.554 0.067 0.000 3.107 183 T HA 0.225 4.579 4.350 0.007 0.000 0.249 183 T C 1.291 176.180 174.700 0.315 0.000 1.096 183 T CA -0.005 62.211 62.100 0.193 0.000 1.012 183 T CB -0.698 68.293 68.868 0.205 0.000 0.977 183 T HN 0.611 nan 8.240 nan 0.000 0.527 184 H N 1.100 120.218 119.070 0.081 0.000 2.293 184 H HA 0.040 4.599 4.556 0.006 0.000 0.300 184 H C 2.710 178.069 175.328 0.052 0.000 1.082 184 H CA 0.771 56.853 56.048 0.056 0.000 1.308 184 H CB -0.391 29.394 29.762 0.037 0.000 1.375 184 H HN 0.522 nan 8.280 nan 0.000 0.495 185 G N 0.362 109.279 108.800 0.194 0.000 2.469 185 G HA2 -0.357 3.607 3.960 0.007 0.000 0.219 185 G HA3 -0.357 3.607 3.960 0.007 0.000 0.219 185 G C 1.569 176.538 174.900 0.114 0.000 1.150 185 G CA 1.095 46.266 45.100 0.118 0.000 0.763 185 G HN 0.458 nan 8.290 nan 0.000 0.561 186 Y N 1.128 121.446 120.300 0.030 0.000 2.145 186 Y HA -0.032 4.522 4.550 0.006 0.000 0.286 186 Y C 2.516 178.415 175.900 -0.003 0.000 1.145 186 Y CA 1.415 59.520 58.100 0.008 0.000 1.148 186 Y CB -0.340 38.127 38.460 0.011 0.000 0.981 186 Y HN 0.127 nan 8.280 nan 0.000 0.507 187 L N -0.034 121.126 121.223 -0.106 0.000 2.093 187 L HA -0.203 4.141 4.340 0.007 0.000 0.208 187 L C 2.503 179.247 176.870 -0.209 0.000 1.085 187 L CA 1.205 55.910 54.840 -0.224 0.000 0.755 187 L CB -0.516 41.495 42.059 -0.079 0.000 0.904 187 L HN 0.091 nan 8.230 nan 0.000 0.435 188 K N 0.112 120.436 120.400 -0.127 0.000 2.097 188 K HA -0.132 4.192 4.320 0.007 0.000 0.206 188 K C 2.335 178.840 176.600 -0.159 0.000 1.049 188 K CA 1.759 57.973 56.287 -0.122 0.000 0.933 188 K CB -0.495 31.969 32.500 -0.059 0.000 0.717 188 K HN 0.417 nan 8.250 nan 0.000 0.442 189 S N 0.811 116.421 115.700 -0.150 0.000 2.428 189 S HA -0.014 4.460 4.470 0.007 0.000 0.230 189 S C 2.094 176.577 174.600 -0.196 0.000 1.014 189 S CA 0.465 58.582 58.200 -0.139 0.000 0.957 189 S CB -0.378 62.776 63.200 -0.078 0.000 0.784 189 S HN 0.187 nan 8.310 nan 0.000 0.499 190 L N 0.676 121.729 121.223 -0.284 0.000 2.291 190 L HA 0.219 4.562 4.340 0.007 0.000 0.214 190 L C 2.089 178.799 176.870 -0.266 0.000 1.120 190 L CA 0.898 55.588 54.840 -0.250 0.000 0.799 190 L CB -0.484 41.381 42.059 -0.322 0.000 0.925 190 L HN 0.680 nan 8.230 nan 0.000 0.446 191 G N -1.217 107.358 108.800 -0.375 0.000 2.273 191 G HA2 -0.118 3.846 3.960 0.007 0.000 0.162 191 G HA3 -0.118 3.846 3.960 0.007 0.000 0.162 191 G C 0.318 174.986 174.900 -0.386 0.000 1.006 191 G CA -0.252 44.422 45.100 -0.709 0.000 0.704 191 G HN 0.361 nan 8.290 nan 0.000 0.487 192 A N 0.342 123.026 122.820 -0.226 0.000 2.548 192 A HA 0.512 4.836 4.320 0.007 0.000 0.247 192 A C 1.165 178.690 177.584 -0.098 0.000 1.067 192 A CA 1.213 53.170 52.037 -0.133 0.000 0.757 192 A CB -0.010 18.910 19.000 -0.134 0.000 0.996 192 A HN 0.433 nan 8.150 nan 0.000 0.504 193 N N 0.737 119.415 118.700 -0.036 0.000 2.300 193 N HA 0.008 4.752 4.740 0.007 0.000 0.179 193 N C 0.644 176.150 175.510 -0.007 0.000 1.016 193 N CA 1.520 54.568 53.050 -0.004 0.000 0.876 193 N CB 0.040 38.553 38.487 0.043 0.000 0.979 193 N HN 0.851 nan 8.380 nan 0.000 0.432 194 R N -0.548 119.946 120.500 -0.011 0.000 2.710 194 R HA 0.453 4.797 4.340 0.007 0.000 0.270 194 R C -1.719 174.547 176.300 -0.057 0.000 1.021 194 R CA -0.742 55.347 56.100 -0.019 0.000 0.889 194 R CB 1.093 31.409 30.300 0.027 0.000 1.243 194 R HN -0.227 nan 8.270 nan 0.000 0.464 195 I N 2.728 123.234 120.570 -0.108 0.000 2.474 195 I HA 0.456 4.630 4.170 0.007 0.000 0.294 195 I C -0.389 175.670 176.117 -0.096 0.000 1.005 195 I CA -1.003 60.177 61.300 -0.201 0.000 1.113 195 I CB 1.467 39.138 38.000 -0.548 0.000 1.289 195 I HN 0.557 nan 8.210 nan 0.000 0.436 196 L N 3.530 124.745 121.223 -0.013 0.000 2.362 196 L HA 0.466 4.810 4.340 0.007 0.000 0.271 196 L C 0.416 177.384 176.870 0.162 0.000 1.002 196 L CA -0.622 54.293 54.840 0.125 0.000 0.818 196 L CB 1.979 44.205 42.059 0.277 0.000 1.298 196 L HN 0.524 nan 8.230 nan 0.000 0.420 197 S N 0.911 116.730 115.700 0.198 0.000 2.580 197 S HA 0.168 4.642 4.470 0.007 0.000 0.274 197 S C 1.180 175.939 174.600 0.265 0.000 1.329 197 S CA -0.288 58.033 58.200 0.201 0.000 1.036 197 S CB 0.916 64.210 63.200 0.158 0.000 0.919 197 S HN 0.736 nan 8.310 nan 0.000 0.515 198 R N 1.938 122.552 120.500 0.190 0.000 2.096 198 R HA -0.136 4.208 4.340 0.007 0.000 0.235 198 R C 1.276 177.724 176.300 0.246 0.000 1.127 198 R CA 2.312 58.523 56.100 0.185 0.000 0.968 198 R CB -0.596 29.750 30.300 0.077 0.000 0.861 198 R HN 0.890 nan 8.270 nan 0.000 0.440 199 D N -0.259 120.239 120.400 0.164 0.000 2.309 199 D HA -0.162 4.482 4.640 0.007 0.000 0.212 199 D C 1.060 177.419 176.300 0.099 0.000 0.968 199 D CA 0.911 54.980 54.000 0.114 0.000 0.882 199 D CB -0.264 40.578 40.800 0.070 0.000 0.918 199 D HN 0.376 nan 8.370 nan 0.000 0.503 200 E N -0.998 119.273 120.200 0.120 0.000 2.478 200 E HA -0.025 4.329 4.350 0.007 0.000 0.198 200 E C -0.218 176.194 176.600 -0.313 0.000 1.046 200 E CA 0.288 56.630 56.400 -0.097 0.000 0.870 200 E CB 0.015 29.614 29.700 -0.169 0.000 0.818 200 E HN 0.401 nan 8.360 nan 0.000 0.527 201 F N -0.705 119.266 119.950 0.035 0.000 2.523 201 F HA 0.345 4.875 4.527 0.005 0.000 0.322 201 F C 0.710 176.521 175.800 0.018 0.000 1.361 201 F CA -0.441 57.579 58.000 0.033 0.000 1.151 201 F CB 0.866 39.884 39.000 0.030 0.000 1.391 201 F HN -0.110 nan 8.300 nan 0.000 0.566 202 A N -0.394 122.492 122.820 0.110 0.000 1.944 202 A HA 0.336 4.660 4.320 0.007 0.000 0.207 202 A C 0.419 178.034 177.584 0.051 0.000 1.265 202 A CA 0.634 52.715 52.037 0.074 0.000 0.712 202 A CB 0.329 19.356 19.000 0.044 0.000 0.915 202 A HN 0.333 nan 8.150 nan 0.000 0.470 203 E N -0.381 119.837 120.200 0.030 0.000 2.383 203 E HA 0.600 4.953 4.350 0.007 0.000 0.275 203 E C -1.040 175.567 176.600 0.012 0.000 0.918 203 E CA -0.120 56.292 56.400 0.021 0.000 0.764 203 E CB 1.845 31.550 29.700 0.009 0.000 1.252 203 E HN 0.335 nan 8.360 nan 0.000 0.449 204 S N 2.010 117.720 115.700 0.016 0.000 2.588 204 S HA 0.751 5.225 4.470 0.007 0.000 0.275 204 S C -0.478 174.125 174.600 0.006 0.000 1.130 204 S CA -1.121 57.085 58.200 0.010 0.000 0.855 204 S CB 1.362 64.579 63.200 0.028 0.000 1.116 204 S HN 0.503 nan 8.310 nan 0.000 0.472 205 R N 0.585 121.083 120.500 -0.002 0.000 2.652 205 R HA 0.391 4.735 4.340 0.007 0.000 0.271 205 R C -1.792 174.510 176.300 0.002 0.000 1.129 205 R CA -1.778 54.320 56.100 -0.003 0.000 1.200 205 R CB -0.327 29.967 30.300 -0.010 0.000 1.146 205 R HN 0.395 nan 8.270 nan 0.000 0.581 206 P HA -0.093 nan 4.420 nan 0.000 0.217 206 P C -0.325 176.971 177.300 -0.007 0.000 1.150 206 P CA 1.335 64.439 63.100 0.006 0.000 0.832 206 P CB 0.306 32.012 31.700 0.011 0.000 0.787 207 L N -0.675 120.541 121.223 -0.012 0.000 2.385 207 L HA 0.345 4.689 4.340 0.007 0.000 0.273 207 L C 0.442 177.296 176.870 -0.025 0.000 0.990 207 L CA -0.812 54.014 54.840 -0.022 0.000 0.821 207 L CB 2.255 44.302 42.059 -0.019 0.000 1.279 207 L HN -0.115 nan 8.230 nan 0.000 0.412 208 E N 1.917 122.098 120.200 -0.033 0.000 2.405 208 E HA 0.306 4.660 4.350 0.007 0.000 0.249 208 E C -0.755 175.806 176.600 -0.066 0.000 1.028 208 E CA -0.965 55.406 56.400 -0.047 0.000 0.897 208 E CB 1.728 31.400 29.700 -0.047 0.000 1.262 208 E HN 0.341 nan 8.360 nan 0.000 0.442 209 K N 1.259 121.606 120.400 -0.089 0.000 2.448 209 K HA -0.025 4.299 4.320 0.007 0.000 0.278 209 K C -0.319 176.192 176.600 -0.149 0.000 1.009 209 K CA 0.169 56.391 56.287 -0.108 0.000 0.995 209 K CB 0.400 32.827 32.500 -0.121 0.000 0.917 209 K HN 0.281 nan 8.250 nan 0.000 0.481 210 Q N 3.984 123.706 119.800 -0.129 0.000 2.271 210 Q HA 0.048 4.392 4.340 0.007 0.000 0.273 210 Q C 0.402 176.247 176.000 -0.258 0.000 1.051 210 Q CA 0.113 55.828 55.803 -0.147 0.000 0.901 210 Q CB 0.710 29.405 28.738 -0.072 0.000 1.174 210 Q HN 0.638 nan 8.270 nan 0.000 0.385 211 L N 0.863 121.823 121.223 -0.438 0.000 2.694 211 L HA 0.246 4.590 4.340 0.007 0.000 0.228 211 L C -0.181 176.311 176.870 -0.630 0.000 1.048 211 L CA -0.054 54.316 54.840 -0.783 0.000 0.887 211 L CB 0.431 41.583 42.059 -1.511 0.000 1.265 211 L HN 0.582 nan 8.230 nan 0.000 0.492 212 W N -0.535 120.773 121.300 0.013 0.000 2.529 212 W HA 0.585 5.249 4.660 0.006 0.000 0.321 212 W C 0.840 177.361 176.519 0.005 0.000 1.047 212 W CA -0.779 56.572 57.345 0.010 0.000 1.216 212 W CB 1.433 30.895 29.460 0.003 0.000 1.357 212 W HN -0.151 nan 8.180 nan 0.000 0.489 213 A N 2.638 125.611 122.820 0.256 0.000 1.970 213 A HA 0.430 4.753 4.320 0.007 0.000 0.216 213 A C 0.936 178.595 177.584 0.125 0.000 1.170 213 A CA 1.310 53.441 52.037 0.157 0.000 0.645 213 A CB -0.394 18.696 19.000 0.149 0.000 0.816 213 A HN 0.717 nan 8.150 nan 0.000 0.447 214 G N -2.914 105.961 108.800 0.125 0.000 2.692 214 G HA2 0.675 4.639 3.960 0.007 0.000 0.291 214 G HA3 0.675 4.639 3.960 0.007 0.000 0.291 214 G C -1.260 173.602 174.900 -0.064 0.000 1.423 214 G CA 0.069 45.174 45.100 0.009 0.000 0.843 214 G HN 1.103 nan 8.290 nan 0.000 0.486 215 A N -0.068 122.669 122.820 -0.137 0.000 2.547 215 A HA 0.767 5.090 4.320 0.007 0.000 0.297 215 A C -1.357 176.097 177.584 -0.216 0.000 1.056 215 A CA -0.504 51.393 52.037 -0.232 0.000 0.688 215 A CB 1.247 20.105 19.000 -0.236 0.000 1.282 215 A HN 0.750 nan 8.150 nan 0.000 0.400 216 I N 1.934 122.353 120.570 -0.251 0.000 2.411 216 I HA 0.281 4.455 4.170 0.007 0.000 0.284 216 I C -1.070 174.917 176.117 -0.217 0.000 1.012 216 I CA -0.268 60.902 61.300 -0.216 0.000 1.119 216 I CB 1.745 39.613 38.000 -0.219 0.000 1.261 216 I HN 0.767 nan 8.210 nan 0.000 0.448 217 D N 3.614 123.905 120.400 -0.182 0.000 2.256 217 D HA 0.300 4.944 4.640 0.007 0.000 0.240 217 D C 0.826 177.037 176.300 -0.147 0.000 1.062 217 D CA -0.336 53.559 54.000 -0.175 0.000 0.832 217 D CB 1.413 42.125 40.800 -0.147 0.000 1.135 217 D HN 0.592 nan 8.370 nan 0.000 0.484 218 T N -0.028 114.433 114.554 -0.155 0.000 3.044 218 T HA 0.128 4.482 4.350 0.007 0.000 0.260 218 T C 1.151 175.765 174.700 -0.143 0.000 1.019 218 T CA -0.042 61.973 62.100 -0.141 0.000 0.921 218 T CB 0.199 68.982 68.868 -0.142 0.000 1.053 218 T HN 0.209 nan 8.240 nan 0.000 0.533 219 V N 0.910 120.742 119.914 -0.137 0.000 2.788 219 V HA 0.490 4.614 4.120 0.007 0.000 0.241 219 V C 1.953 177.996 176.094 -0.085 0.000 1.083 219 V CA 0.799 63.025 62.300 -0.123 0.000 1.103 219 V CB -0.707 31.035 31.823 -0.134 0.000 0.800 219 V HN 0.890 nan 8.190 nan 0.000 0.476 220 G N 0.273 109.030 108.800 -0.073 0.000 2.598 220 G HA2 -0.266 3.698 3.960 0.007 0.000 0.244 220 G HA3 -0.266 3.698 3.960 0.007 0.000 0.244 220 G C 0.026 174.901 174.900 -0.040 0.000 1.302 220 G CA 0.830 45.905 45.100 -0.042 0.000 0.903 220 G HN 0.704 nan 8.290 nan 0.000 0.575 221 D N -1.871 118.505 120.400 -0.040 0.000 3.321 221 D HA -0.209 4.435 4.640 0.007 0.000 0.178 221 D C 1.797 178.082 176.300 -0.024 0.000 1.208 221 D CA 2.475 56.444 54.000 -0.051 0.000 1.074 221 D CB -0.813 39.956 40.800 -0.051 0.000 0.560 221 D HN 0.773 nan 8.370 nan 0.000 0.618 222 K N -0.641 119.752 120.400 -0.011 0.000 2.217 222 K HA 0.025 4.349 4.320 0.007 0.000 0.202 222 K C 2.079 178.710 176.600 0.051 0.000 1.051 222 K CA 1.146 57.445 56.287 0.020 0.000 0.952 222 K CB -0.012 32.503 32.500 0.026 0.000 0.736 222 K HN 0.195 nan 8.250 nan 0.000 0.453 223 V N 1.857 121.788 119.914 0.029 0.000 2.295 223 V HA -0.240 3.884 4.120 0.007 0.000 0.246 223 V C 2.189 178.283 176.094 0.000 0.000 1.049 223 V CA 1.471 63.781 62.300 0.018 0.000 1.024 223 V CB -0.397 31.368 31.823 -0.097 0.000 0.648 223 V HN 0.243 nan 8.190 nan 0.000 0.447 224 L N 0.953 122.159 121.223 -0.028 0.000 2.083 224 L HA -0.087 4.257 4.340 0.007 0.000 0.209 224 L C 2.424 179.312 176.870 0.030 0.000 1.083 224 L CA 2.333 57.161 54.840 -0.020 0.000 0.752 224 L CB -1.037 41.008 42.059 -0.024 0.000 0.899 224 L HN 0.227 nan 8.230 nan 0.000 0.433 225 A N -0.605 122.241 122.820 0.042 0.000 1.902 225 A HA -0.279 4.045 4.320 0.007 0.000 0.217 225 A C 2.478 180.109 177.584 0.078 0.000 1.181 225 A CA 2.068 54.139 52.037 0.056 0.000 0.623 225 A CB -0.592 18.435 19.000 0.045 0.000 0.818 225 A HN 0.513 nan 8.150 nan 0.000 0.443 226 K N -0.485 119.989 120.400 0.123 0.000 2.103 226 K HA -0.025 4.298 4.320 0.007 0.000 0.204 226 K C 1.778 178.521 176.600 0.238 0.000 1.052 226 K CA 1.211 57.605 56.287 0.178 0.000 0.945 226 K CB -0.197 32.457 32.500 0.257 0.000 0.722 226 K HN 0.206 nan 8.250 nan 0.000 0.443 227 V N 1.819 121.879 119.914 0.243 0.000 2.332 227 V HA -0.280 3.844 4.120 0.007 0.000 0.248 227 V C 2.270 178.472 176.094 0.181 0.000 1.055 227 V CA 1.667 64.115 62.300 0.248 0.000 1.038 227 V CB -0.383 31.457 31.823 0.028 0.000 0.651 227 V HN 0.330 nan 8.190 nan 0.000 0.450 228 L N 0.129 121.394 121.223 0.070 0.000 2.042 228 L HA -0.182 4.162 4.340 0.007 0.000 0.210 228 L C 2.623 179.464 176.870 -0.049 0.000 1.076 228 L CA 1.692 56.514 54.840 -0.031 0.000 0.749 228 L CB -0.724 41.294 42.059 -0.068 0.000 0.893 228 L HN 0.368 nan 8.230 nan 0.000 0.432 229 A N -1.208 121.615 122.820 0.004 0.000 2.121 229 A HA -0.094 4.230 4.320 0.007 0.000 0.218 229 A C 1.220 178.805 177.584 0.001 0.000 1.154 229 A CA 0.899 52.930 52.037 -0.010 0.000 0.679 229 A CB -0.239 18.767 19.000 0.011 0.000 0.795 229 A HN 0.463 nan 8.150 nan 0.000 0.458 233 Y N 1.574 121.859 120.300 -0.025 0.000 2.805 233 Y HA 0.232 4.786 4.550 0.007 0.000 0.331 233 Y C 1.614 177.511 175.900 -0.006 0.000 1.241 233 Y CA 2.163 60.251 58.100 -0.019 0.000 1.546 233 Y CB -0.173 38.276 38.460 -0.017 0.000 1.248 233 Y HN 0.836 nan 8.280 nan 0.000 0.559 234 G N 3.420 111.996 108.800 -0.373 0.000 2.148 234 G HA2 -0.257 3.706 3.960 0.007 0.000 0.254 234 G HA3 -0.257 3.706 3.960 0.007 0.000 0.254 234 G C 0.552 175.416 174.900 -0.061 0.000 0.981 234 G CA 0.130 45.117 45.100 -0.189 0.000 0.670 234 G HN 1.241 nan 8.290 nan 0.000 0.528 235 G N -1.390 107.380 108.800 -0.050 0.000 2.634 235 G HA2 0.460 4.424 3.960 0.007 0.000 0.255 235 G HA3 0.460 4.424 3.960 0.007 0.000 0.255 235 G C 0.278 175.165 174.900 -0.022 0.000 1.205 235 G CA 0.517 45.614 45.100 -0.005 0.000 0.884 235 G HN 1.393 nan 8.290 nan 0.000 0.549 236 C N 0.352 119.649 119.300 -0.006 0.000 2.547 236 C HA 0.670 5.134 4.460 0.007 0.000 0.313 236 C C -0.480 174.493 174.990 -0.028 0.000 1.191 236 C CA -0.560 58.449 59.018 -0.016 0.000 1.474 236 C CB 0.669 28.399 27.740 -0.018 0.000 2.081 236 C HN 0.547 nan 8.230 nan 0.000 0.476 237 V N 5.480 125.379 119.914 -0.025 0.000 2.417 237 V HA 0.693 4.817 4.120 0.007 0.000 0.291 237 V C 0.604 176.667 176.094 -0.052 0.000 1.024 237 V CA -0.211 62.061 62.300 -0.046 0.000 0.861 237 V CB 1.415 33.220 31.823 -0.030 0.000 0.985 237 V HN 1.119 nan 8.190 nan 0.000 0.436 238 A N 4.351 127.117 122.820 -0.090 0.000 2.260 238 A HA 0.823 5.147 4.320 0.007 0.000 0.312 238 A C 0.265 177.788 177.584 -0.102 0.000 1.321 238 A CA -0.216 51.763 52.037 -0.097 0.000 0.928 238 A CB 0.491 19.413 19.000 -0.129 0.000 1.158 238 A HN 1.219 nan 8.150 nan 0.000 0.542 239 A N 1.743 124.517 122.820 -0.078 0.000 2.288 239 A HA 0.539 4.863 4.320 0.007 0.000 0.320 239 A C 0.673 178.210 177.584 -0.079 0.000 1.217 239 A CA 0.021 52.014 52.037 -0.074 0.000 0.840 239 A CB 0.248 19.223 19.000 -0.041 0.000 1.179 239 A HN 1.892 nan 8.150 nan 0.000 0.504 240 C N 0.415 119.662 119.300 -0.088 0.000 3.882 240 C HA 0.659 5.123 4.460 0.007 0.000 0.340 240 C C 0.871 175.819 174.990 -0.069 0.000 1.563 240 C CA 0.304 59.270 59.018 -0.086 0.000 1.870 240 C CB -0.432 27.242 27.740 -0.109 0.000 2.795 240 C HN 1.097 nan 8.230 nan 0.000 0.692 241 G N 1.075 109.832 108.800 -0.072 0.000 3.015 241 G HA2 0.660 4.623 3.960 0.007 0.000 0.281 241 G HA3 0.660 4.623 3.960 0.007 0.000 0.281 241 G C -0.826 174.043 174.900 -0.052 0.000 1.386 241 G CA -0.172 44.885 45.100 -0.072 0.000 0.959 241 G HN 0.781 nan 8.290 nan 0.000 0.522 242 L N -3.126 118.060 121.223 -0.063 0.000 3.524 242 L HA 0.570 4.914 4.340 0.007 0.000 0.337 242 L C 1.656 178.488 176.870 -0.062 0.000 1.330 242 L CA 0.107 54.937 54.840 -0.016 0.000 0.966 242 L CB 0.005 42.111 42.059 0.078 0.000 1.395 242 L HN 0.578 nan 8.230 nan 0.000 0.616 243 A N 0.887 123.600 122.820 -0.177 0.000 1.986 243 A HA 0.075 4.399 4.320 0.007 0.000 0.220 243 A C 2.031 179.553 177.584 -0.103 0.000 1.171 243 A CA 2.020 53.903 52.037 -0.257 0.000 0.640 243 A CB -0.801 18.009 19.000 -0.317 0.000 0.811 243 A HN 0.627 nan 8.150 nan 0.000 0.451 244 G N -2.091 106.669 108.800 -0.067 0.000 2.986 244 G HA2 0.471 4.435 3.960 0.007 0.000 0.213 244 G HA3 0.471 4.435 3.960 0.007 0.000 0.213 244 G C 0.596 175.492 174.900 -0.006 0.000 1.156 244 G CA 0.680 45.762 45.100 -0.031 0.000 0.763 244 G HN 1.593 nan 8.290 nan 0.000 0.547 245 G N -0.799 108.011 108.800 0.017 0.000 2.326 245 G HA2 0.221 4.185 3.960 0.007 0.000 0.478 245 G HA3 0.221 4.185 3.960 0.007 0.000 0.478 245 G C 0.098 175.024 174.900 0.043 0.000 1.551 245 G CA -0.193 44.928 45.100 0.035 0.000 0.946 245 G HN 0.611 nan 8.290 nan 0.000 0.671 246 F N 0.640 120.593 119.950 0.005 0.000 2.743 246 F HA 0.677 5.206 4.527 0.004 0.000 0.297 246 F C 1.434 177.235 175.800 0.002 0.000 1.131 246 F CA 0.406 58.407 58.000 0.002 0.000 1.426 246 F CB -0.063 38.942 39.000 0.009 0.000 1.116 246 F HN 0.876 nan 8.300 nan 0.000 0.583 247 A N 1.715 124.153 122.820 -0.637 0.000 2.425 247 A HA 0.415 4.739 4.320 0.007 0.000 0.242 247 A C -0.524 176.959 177.584 -0.168 0.000 1.077 247 A CA -0.251 51.512 52.037 -0.456 0.000 0.781 247 A CB 0.445 19.174 19.000 -0.452 0.000 1.020 247 A HN 0.489 nan 8.150 nan 0.000 0.494 248 L N 3.452 124.616 121.223 -0.098 0.000 2.488 248 L HA 0.407 4.751 4.340 0.007 0.000 0.250 248 L C -2.264 174.595 176.870 -0.018 0.000 1.280 248 L CA -1.665 53.156 54.840 -0.032 0.000 0.929 248 L CB 1.332 43.393 42.059 0.003 0.000 1.200 248 L HN 0.495 nan 8.230 nan 0.000 0.495 249 P HA 0.252 nan 4.420 nan 0.000 0.238 249 P C -0.228 177.085 177.300 0.021 0.000 1.794 249 P CA 0.159 63.254 63.100 -0.009 0.000 1.088 249 P CB 0.629 32.315 31.700 -0.022 0.000 1.923 250 T N 0.675 115.256 114.554 0.045 0.000 2.762 250 T HA 0.696 5.050 4.350 0.007 0.000 0.272 250 T C -0.436 174.318 174.700 0.090 0.000 0.982 250 T CA -0.208 61.940 62.100 0.081 0.000 1.013 250 T CB 1.516 70.468 68.868 0.140 0.000 1.309 250 T HN 0.381 nan 8.240 nan 0.000 0.572 251 T N -1.109 113.522 114.554 0.128 0.000 2.887 251 T HA 0.699 5.053 4.350 0.007 0.000 0.292 251 T C 0.269 175.115 174.700 0.244 0.000 1.087 251 T CA -0.286 61.892 62.100 0.128 0.000 1.009 251 T CB 0.781 69.697 68.868 0.080 0.000 1.203 251 T HN 0.783 nan 8.240 nan 0.000 0.518 255 F N 0.946 120.878 119.950 -0.030 0.000 2.118 255 F HA 0.105 4.635 4.527 0.006 0.000 0.293 255 F C 2.213 177.984 175.800 -0.049 0.000 1.102 255 F CA 1.305 59.278 58.000 -0.045 0.000 1.247 255 F CB -0.638 38.344 39.000 -0.031 0.000 1.017 255 F HN -0.052 nan 8.300 nan 0.000 0.475 256 I N -2.088 118.579 120.570 0.162 0.000 3.226 256 I HA 0.015 4.189 4.170 0.007 0.000 0.277 256 I C 1.417 177.570 176.117 0.059 0.000 1.243 256 I CA 1.270 62.626 61.300 0.093 0.000 1.459 256 I CB -0.222 37.831 38.000 0.088 0.000 1.093 256 I HN 0.132 nan 8.210 nan 0.000 0.453 257 L N 0.252 121.500 121.223 0.042 0.000 2.537 257 L HA 0.275 4.618 4.340 0.007 0.000 0.224 257 L C 2.101 179.019 176.870 0.080 0.000 1.065 257 L CA 0.279 55.156 54.840 0.061 0.000 0.860 257 L CB 0.022 42.110 42.059 0.048 0.000 1.086 257 L HN 0.089 nan 8.230 nan 0.000 0.482 258 R N -0.390 120.079 120.500 -0.051 0.000 2.476 258 R HA 0.143 4.486 4.340 0.007 0.000 0.276 258 R C 0.027 175.957 176.300 -0.617 0.000 0.941 258 R CA -0.097 55.889 56.100 -0.191 0.000 1.088 258 R CB 0.330 30.569 30.300 -0.103 0.000 1.216 258 R HN 0.127 nan 8.270 nan 0.000 0.533 259 N N 0.342 118.804 118.700 -0.397 0.000 2.735 259 N HA -0.157 4.587 4.740 0.007 0.000 0.248 259 N C -0.947 174.397 175.510 -0.276 0.000 1.083 259 N CA 0.269 53.099 53.050 -0.366 0.000 0.703 259 N CB -0.567 37.537 38.487 -0.637 0.000 1.005 259 N HN -0.067 nan 8.380 nan 0.000 0.550 260 V N 0.595 120.383 119.914 -0.210 0.000 2.732 260 V HA 0.230 4.354 4.120 0.007 0.000 0.297 260 V C 1.017 177.124 176.094 0.021 0.000 1.060 260 V CA -0.132 62.067 62.300 -0.169 0.000 1.038 260 V CB 1.521 33.141 31.823 -0.337 0.000 1.003 260 V HN 0.253 nan 8.190 nan 0.000 0.481 261 R N 3.704 124.222 120.500 0.030 0.000 2.338 261 R HA 0.543 4.887 4.340 0.007 0.000 0.317 261 R C -1.301 175.077 176.300 0.131 0.000 0.968 261 R CA -0.780 55.383 56.100 0.105 0.000 0.849 261 R CB 1.197 31.520 30.300 0.037 0.000 1.128 261 R HN 0.559 nan 8.270 nan 0.000 0.448 262 L N 4.373 125.737 121.223 0.235 0.000 2.264 262 L HA 0.323 4.667 4.340 0.007 0.000 0.287 262 L C -0.970 175.936 176.870 0.061 0.000 1.039 262 L CA -0.207 54.734 54.840 0.169 0.000 0.829 262 L CB 1.317 43.547 42.059 0.286 0.000 1.211 262 L HN 0.608 nan 8.230 nan 0.000 0.427 263 Q N 3.568 123.377 119.800 0.015 0.000 2.331 263 Q HA 0.609 4.953 4.340 0.007 0.000 0.257 263 Q C 0.008 175.987 176.000 -0.036 0.000 0.957 263 Q CA -0.183 55.609 55.803 -0.018 0.000 0.923 263 Q CB 1.463 30.179 28.738 -0.035 0.000 1.212 263 Q HN 0.825 nan 8.270 nan 0.000 0.443 264 G N 2.174 110.952 108.800 -0.036 0.000 2.442 264 G HA2 0.454 4.417 3.960 0.007 0.000 0.249 264 G HA3 0.454 4.417 3.960 0.007 0.000 0.249 264 G C -0.980 173.879 174.900 -0.068 0.000 1.263 264 G CA -0.373 44.699 45.100 -0.047 0.000 0.846 264 G HN 0.523 nan 8.290 nan 0.000 0.555 265 V N 2.743 122.606 119.914 -0.085 0.000 2.407 265 V HA 0.270 4.394 4.120 0.007 0.000 0.291 265 V C -0.659 175.370 176.094 -0.109 0.000 1.018 265 V CA -0.698 61.533 62.300 -0.115 0.000 0.842 265 V CB 1.592 33.325 31.823 -0.151 0.000 0.996 265 V HN 0.917 nan 8.190 nan 0.000 0.426 266 D N 2.834 123.168 120.400 -0.110 0.000 2.192 266 D HA 0.447 5.091 4.640 0.007 0.000 0.246 266 D C 0.955 177.181 176.300 -0.122 0.000 1.042 266 D CA 0.008 53.945 54.000 -0.105 0.000 0.847 266 D CB 2.260 43.003 40.800 -0.094 0.000 1.186 266 D HN 0.468 nan 8.370 nan 0.000 0.461 267 S N 1.806 117.449 115.700 -0.096 0.000 2.502 267 S HA 0.149 4.623 4.470 0.007 0.000 0.215 267 S C 0.770 175.300 174.600 -0.117 0.000 1.009 267 S CA -0.279 57.914 58.200 -0.011 0.000 0.908 267 S CB -0.086 63.166 63.200 0.086 0.000 0.801 267 S HN 0.287 nan 8.310 nan 0.000 0.505 271 P HA 0.213 nan 4.420 nan 0.000 0.269 271 P C -1.830 175.651 177.300 0.301 0.000 1.209 271 P CA -1.089 62.173 63.100 0.270 0.000 0.776 271 P CB 0.257 32.060 31.700 0.171 0.000 0.876 272 P HA -0.290 nan 4.420 nan 0.000 0.216 272 P C 1.223 178.664 177.300 0.235 0.000 1.157 272 P CA 2.239 65.522 63.100 0.304 0.000 0.880 272 P CB -0.302 31.533 31.700 0.225 0.000 0.791 273 A N -0.523 122.404 122.820 0.179 0.000 1.877 273 A HA -0.215 4.109 4.320 0.007 0.000 0.216 273 A C 2.432 180.103 177.584 0.144 0.000 1.186 273 A CA 1.885 54.006 52.037 0.140 0.000 0.620 273 A CB -1.196 17.865 19.000 0.102 0.000 0.822 273 A HN 0.043 nan 8.150 nan 0.000 0.443 274 R N -0.670 119.912 120.500 0.136 0.000 2.092 274 R HA -0.093 4.251 4.340 0.007 0.000 0.231 274 R C 2.429 178.832 176.300 0.172 0.000 1.119 274 R CA 1.406 57.570 56.100 0.108 0.000 0.970 274 R CB -0.256 30.081 30.300 0.062 0.000 0.864 274 R HN 0.556 nan 8.270 nan 0.000 0.440 275 R N 0.030 120.697 120.500 0.278 0.000 2.080 275 R HA -0.148 4.196 4.340 0.007 0.000 0.236 275 R C 2.102 178.692 176.300 0.483 0.000 1.137 275 R CA 1.770 58.151 56.100 0.470 0.000 0.943 275 R CB -0.375 30.196 30.300 0.451 0.000 0.846 275 R HN 0.304 nan 8.270 nan 0.000 0.431 276 A N 0.839 123.873 122.820 0.356 0.000 1.908 276 A HA -0.251 4.073 4.320 0.007 0.000 0.218 276 A C 2.042 179.793 177.584 0.278 0.000 1.181 276 A CA 1.820 54.050 52.037 0.321 0.000 0.627 276 A CB -0.679 18.448 19.000 0.212 0.000 0.818 276 A HN 0.644 nan 8.150 nan 0.000 0.445 277 E N -0.144 120.173 120.200 0.196 0.000 2.077 277 E HA -0.140 4.214 4.350 0.007 0.000 0.193 277 E C 2.106 178.771 176.600 0.108 0.000 0.989 277 E CA 1.142 57.619 56.400 0.129 0.000 0.800 277 E CB -0.288 29.460 29.700 0.080 0.000 0.746 277 E HN 0.537 nan 8.360 nan 0.000 0.452 278 A N 0.397 123.272 122.820 0.092 0.000 1.902 278 A HA -0.177 4.147 4.320 0.007 0.000 0.217 278 A C 1.835 179.409 177.584 -0.017 0.000 1.181 278 A CA 1.428 53.439 52.037 -0.044 0.000 0.623 278 A CB -1.164 17.721 19.000 -0.191 0.000 0.818 278 A HN 0.541 nan 8.150 nan 0.000 0.443 279 W N -0.393 121.026 121.300 0.198 0.000 2.381 279 W HA -0.009 4.654 4.660 0.006 0.000 0.301 279 W C 2.783 179.362 176.519 0.099 0.000 1.205 279 W CA 1.213 58.648 57.345 0.151 0.000 1.285 279 W CB -0.178 29.354 29.460 0.119 0.000 1.133 279 W HN 0.382 nan 8.180 nan 0.000 0.521 280 A N 0.384 123.379 122.820 0.292 0.000 1.933 280 A HA -0.185 4.139 4.320 0.007 0.000 0.218 280 A C 2.063 179.721 177.584 0.123 0.000 1.175 280 A CA 1.366 53.512 52.037 0.182 0.000 0.628 280 A CB -0.540 18.543 19.000 0.138 0.000 0.814 280 A HN 0.109 nan 8.150 nan 0.000 0.444 281 R N -0.486 120.064 120.500 0.083 0.000 2.092 281 R HA -0.013 4.331 4.340 0.007 0.000 0.231 281 R C 2.048 178.362 176.300 0.024 0.000 1.119 281 R CA 1.113 57.231 56.100 0.030 0.000 0.970 281 R CB -0.971 29.320 30.300 -0.016 0.000 0.864 281 R HN 0.594 nan 8.270 nan 0.000 0.440 282 L N 0.335 121.578 121.223 0.035 0.000 2.079 282 L HA -0.165 4.178 4.340 0.007 0.000 0.210 282 L C 2.439 179.378 176.870 0.115 0.000 1.081 282 L CA 0.894 55.758 54.840 0.040 0.000 0.752 282 L CB -0.471 41.622 42.059 0.057 0.000 0.896 282 L HN -0.069 nan 8.230 nan 0.000 0.433 283 V N -0.208 119.798 119.914 0.153 0.000 2.343 283 V HA -0.298 3.826 4.120 0.007 0.000 0.247 283 V C 2.437 178.595 176.094 0.106 0.000 1.051 283 V CA 1.782 64.171 62.300 0.149 0.000 1.036 283 V CB -0.506 31.398 31.823 0.135 0.000 0.654 283 V HN 0.441 nan 8.190 nan 0.000 0.451 284 K N -0.517 119.927 120.400 0.073 0.000 2.116 284 K HA -0.074 4.250 4.320 0.007 0.000 0.203 284 K C 1.470 178.086 176.600 0.027 0.000 1.052 284 K CA 1.306 57.622 56.287 0.047 0.000 0.952 284 K CB -0.088 32.433 32.500 0.035 0.000 0.729 284 K HN 0.426 nan 8.250 nan 0.000 0.446 285 D N -0.050 120.354 120.400 0.007 0.000 2.417 285 D HA 0.033 4.677 4.640 0.007 0.000 0.207 285 D C -0.292 175.967 176.300 -0.067 0.000 1.075 285 D CA 0.057 54.039 54.000 -0.030 0.000 0.851 285 D CB 0.402 41.173 40.800 -0.048 0.000 0.976 285 D HN -0.053 nan 8.370 nan 0.000 0.505 286 L N 3.366 124.549 121.223 -0.067 0.000 2.257 286 L HA 0.349 4.693 4.340 0.007 0.000 0.290 286 L C -2.293 174.544 176.870 -0.055 0.000 1.044 286 L CA -2.026 52.715 54.840 -0.165 0.000 0.810 286 L CB 0.944 42.843 42.059 -0.266 0.000 1.193 286 L HN -0.228 nan 8.230 nan 0.000 0.425 287 P HA 0.070 nan 4.420 nan 0.000 0.271 287 P C 0.126 177.481 177.300 0.092 0.000 1.216 287 P CA -0.206 62.920 63.100 0.044 0.000 0.776 287 P CB 0.950 32.680 31.700 0.050 0.000 0.881 288 E N 2.263 122.575 120.200 0.187 0.000 2.209 288 E HA -0.195 4.159 4.350 0.007 0.000 0.196 288 E C 1.743 178.492 176.600 0.249 0.000 0.993 288 E CA 1.930 58.522 56.400 0.321 0.000 0.819 288 E CB -0.523 29.311 29.700 0.224 0.000 0.745 288 E HN 0.481 nan 8.360 nan 0.000 0.477 289 S N -0.664 115.119 115.700 0.138 0.000 2.419 289 S HA -0.173 4.301 4.470 0.007 0.000 0.233 289 S C 1.930 176.566 174.600 0.059 0.000 1.016 289 S CA 0.773 59.029 58.200 0.094 0.000 0.974 289 S CB -0.699 62.544 63.200 0.072 0.000 0.786 289 S HN 0.436 nan 8.310 nan 0.000 0.492 290 F N 2.110 121.977 119.950 -0.139 0.000 2.134 290 F HA -0.062 4.469 4.527 0.006 0.000 0.299 290 F C 1.896 177.584 175.800 -0.187 0.000 1.097 290 F CA 1.100 58.961 58.000 -0.232 0.000 1.264 290 F CB -0.553 38.199 39.000 -0.414 0.000 1.001 290 F HN 0.119 nan 8.300 nan 0.000 0.479 291 Y N 0.346 120.663 120.300 0.029 0.000 2.224 291 Y HA -0.100 4.454 4.550 0.007 0.000 0.289 291 Y C 2.610 178.424 175.900 -0.143 0.000 1.146 291 Y CA 1.121 59.177 58.100 -0.073 0.000 1.182 291 Y CB -1.416 37.071 38.460 0.045 0.000 0.983 291 Y HN 0.171 nan 8.280 nan 0.000 0.524 292 A N -0.348 122.499 122.820 0.046 0.000 1.929 292 A HA -0.170 4.154 4.320 0.007 0.000 0.216 292 A C 2.108 179.664 177.584 -0.047 0.000 1.176 292 A CA 1.308 53.350 52.037 0.007 0.000 0.628 292 A CB -0.512 18.508 19.000 0.033 0.000 0.816 292 A HN 0.489 nan 8.150 nan 0.000 0.444 293 Q N -0.930 118.809 119.800 -0.101 0.000 2.083 293 Q HA -0.013 4.331 4.340 0.007 0.000 0.198 293 Q C 2.184 178.158 176.000 -0.043 0.000 0.969 293 Q CA 1.395 57.162 55.803 -0.061 0.000 0.838 293 Q CB -0.200 28.488 28.738 -0.084 0.000 0.900 293 Q HN 0.664 nan 8.270 nan 0.000 0.436 294 A N 0.076 122.721 122.820 -0.292 0.000 2.115 294 A HA 0.412 4.736 4.320 0.007 0.000 0.211 294 A C 0.839 178.327 177.584 -0.159 0.000 1.169 294 A CA 0.297 52.184 52.037 -0.251 0.000 0.787 294 A CB 0.273 18.800 19.000 -0.789 0.000 0.858 294 A HN 0.260 nan 8.150 nan 0.000 0.474 295 A N -0.162 122.570 122.820 -0.146 0.000 2.310 295 A HA 0.609 4.933 4.320 0.007 0.000 0.299 295 A C -0.141 177.415 177.584 -0.047 0.000 1.147 295 A CA -0.058 51.937 52.037 -0.070 0.000 0.818 295 A CB 0.317 19.289 19.000 -0.045 0.000 1.096 295 A HN 0.140 nan 8.150 nan 0.000 0.495 296 T N 1.834 116.365 114.554 -0.038 0.000 2.841 296 T HA 0.394 4.748 4.350 0.007 0.000 0.285 296 T C -0.544 174.112 174.700 -0.074 0.000 0.991 296 T CA -0.364 61.713 62.100 -0.038 0.000 0.966 296 T CB 1.200 70.063 68.868 -0.009 0.000 0.962 296 T HN 0.741 nan 8.240 nan 0.000 0.438 297 E N 3.790 123.958 120.200 -0.053 0.000 2.197 297 E HA 0.615 4.969 4.350 0.007 0.000 0.281 297 E C -0.490 176.045 176.600 -0.108 0.000 0.995 297 E CA -0.686 55.695 56.400 -0.032 0.000 0.808 297 E CB 0.684 30.419 29.700 0.057 0.000 1.093 297 E HN 0.688 nan 8.360 nan 0.000 0.394 298 I N 0.070 120.546 120.570 -0.157 0.000 3.239 298 I HA 0.605 4.779 4.170 0.007 0.000 0.314 298 I C -0.212 175.846 176.117 -0.099 0.000 1.126 298 I CA -0.934 60.228 61.300 -0.230 0.000 0.973 298 I CB 2.074 39.716 38.000 -0.596 0.000 1.252 298 I HN 0.463 nan 8.210 nan 0.000 0.463 299 T N -0.229 114.278 114.554 -0.079 0.000 2.936 299 T HA 0.349 4.702 4.350 0.007 0.000 0.282 299 T C 0.741 175.413 174.700 -0.047 0.000 1.003 299 T CA -0.708 61.362 62.100 -0.050 0.000 1.005 299 T CB 1.777 70.624 68.868 -0.035 0.000 1.097 299 T HN 0.688 nan 8.240 nan 0.000 0.532 300 L N 1.447 122.640 121.223 -0.050 0.000 2.042 300 L HA 0.075 4.419 4.340 0.007 0.000 0.210 300 L C 2.672 179.524 176.870 -0.030 0.000 1.076 300 L CA 2.465 57.277 54.840 -0.047 0.000 0.749 300 L CB -1.472 40.546 42.059 -0.069 0.000 0.893 300 L HN 0.945 nan 8.230 nan 0.000 0.432 301 A N -1.595 121.209 122.820 -0.026 0.000 2.172 301 A HA -0.140 4.184 4.320 0.007 0.000 0.216 301 A C 1.650 179.252 177.584 0.030 0.000 1.154 301 A CA 1.471 53.502 52.037 -0.010 0.000 0.701 301 A CB -0.628 18.363 19.000 -0.015 0.000 0.789 301 A HN 0.524 nan 8.150 nan 0.000 0.465 302 D N -0.641 119.790 120.400 0.052 0.000 2.349 302 D HA 0.278 4.922 4.640 0.007 0.000 0.215 302 D C 1.959 178.389 176.300 0.217 0.000 1.016 302 D CA 0.766 54.856 54.000 0.149 0.000 0.870 302 D CB 0.054 40.959 40.800 0.174 0.000 0.917 302 D HN 0.383 nan 8.370 nan 0.000 0.524 303 A N 1.581 124.462 122.820 0.101 0.000 1.883 303 A HA -0.112 4.212 4.320 0.007 0.000 0.217 303 A C -0.203 177.460 177.584 0.132 0.000 1.186 303 A CA 1.179 53.278 52.037 0.104 0.000 0.624 303 A CB -1.395 17.626 19.000 0.036 0.000 0.822 303 A HN 0.176 nan 8.150 nan 0.000 0.444 304 P HA -0.167 nan 4.420 nan 0.000 0.215 304 P C 1.542 178.879 177.300 0.061 0.000 1.153 304 P CA 1.682 64.815 63.100 0.056 0.000 0.853 304 P CB -0.048 31.669 31.700 0.029 0.000 0.788 305 K N -0.853 119.595 120.400 0.081 0.000 2.026 305 K HA -0.135 4.188 4.320 0.007 0.000 0.208 305 K C 1.848 178.417 176.600 -0.052 0.000 1.048 305 K CA 1.487 57.777 56.287 0.004 0.000 0.929 305 K CB -0.600 31.894 32.500 -0.009 0.000 0.713 305 K HN 0.018 nan 8.250 nan 0.000 0.439 306 F N 0.746 120.694 119.950 -0.002 0.000 2.259 306 F HA -0.030 4.502 4.527 0.007 0.000 0.298 306 F C 2.412 178.212 175.800 -0.001 0.000 1.088 306 F CA 0.794 58.795 58.000 0.002 0.000 1.358 306 F CB -0.272 38.734 39.000 0.009 0.000 1.040 306 F HN 0.148 nan 8.300 nan 0.000 0.505 307 A N 0.080 122.990 122.820 0.150 0.000 1.883 307 A HA -0.316 4.008 4.320 0.007 0.000 0.217 307 A C 1.831 179.425 177.584 0.017 0.000 1.186 307 A CA 2.347 54.422 52.037 0.062 0.000 0.624 307 A CB -1.126 17.894 19.000 0.034 0.000 0.822 307 A HN 0.399 nan 8.150 nan 0.000 0.444 308 D N -0.511 119.889 120.400 0.000 0.000 2.104 308 D HA -0.057 4.587 4.640 0.007 0.000 0.194 308 D C 2.039 178.320 176.300 -0.032 0.000 0.994 308 D CA 1.771 55.756 54.000 -0.025 0.000 0.830 308 D CB -0.206 40.570 40.800 -0.039 0.000 0.959 308 D HN 0.361 nan 8.370 nan 0.000 0.452 309 A N -0.075 122.709 122.820 -0.061 0.000 1.933 309 A HA -0.113 4.210 4.320 0.007 0.000 0.218 309 A C 2.378 179.964 177.584 0.004 0.000 1.175 309 A CA 1.140 53.135 52.037 -0.070 0.000 0.628 309 A CB -0.759 18.135 19.000 -0.177 0.000 0.814 309 A HN 0.393 nan 8.150 nan 0.000 0.444 310 I N -0.011 120.587 120.570 0.046 0.000 2.202 310 I HA -0.219 3.955 4.170 0.007 0.000 0.242 310 I C 2.102 178.282 176.117 0.105 0.000 1.091 310 I CA 0.864 62.220 61.300 0.093 0.000 1.368 310 I CB -0.245 37.819 38.000 0.107 0.000 1.058 310 I HN 0.235 nan 8.210 nan 0.000 0.410 311 I N 0.923 121.518 120.570 0.041 0.000 2.286 311 I HA -0.270 3.904 4.170 0.007 0.000 0.248 311 I C 1.423 177.587 176.117 0.079 0.000 1.115 311 I CA 1.845 63.172 61.300 0.045 0.000 1.392 311 I CB -1.499 36.487 38.000 -0.023 0.000 1.065 311 I HN 0.357 nan 8.210 nan 0.000 0.418 312 N N 1.195 119.920 118.700 0.042 0.000 2.370 312 N HA -0.059 4.685 4.740 0.007 0.000 0.198 312 N C 0.132 175.663 175.510 0.034 0.000 1.156 312 N CA -0.055 53.013 53.050 0.030 0.000 0.839 312 N CB -0.148 38.340 38.487 0.002 0.000 0.989 312 N HN 0.234 nan 8.380 nan 0.000 0.468 313 N N 1.330 120.065 118.700 0.059 0.000 2.725 313 N HA -0.224 4.520 4.740 0.007 0.000 0.251 313 N C -0.395 175.126 175.510 0.019 0.000 1.031 313 N CA 0.612 53.692 53.050 0.050 0.000 0.720 313 N CB -0.987 37.526 38.487 0.044 0.000 0.930 313 N HN 0.478 nan 8.380 nan 0.000 0.543 314 Q N -1.225 118.579 119.800 0.007 0.000 2.219 314 Q HA 0.226 4.570 4.340 0.007 0.000 0.209 314 Q C 0.443 176.428 176.000 -0.025 0.000 0.854 314 Q CA 0.306 56.097 55.803 -0.021 0.000 0.960 314 Q CB 0.877 29.588 28.738 -0.045 0.000 1.116 314 Q HN 0.434 nan 8.270 nan 0.000 0.500 315 V N -1.763 118.150 119.914 -0.001 0.000 3.074 315 V HA 0.618 4.742 4.120 0.007 0.000 0.314 315 V C -1.053 175.023 176.094 -0.030 0.000 1.117 315 V CA -1.099 61.201 62.300 0.000 0.000 1.014 315 V CB 1.900 33.763 31.823 0.067 0.000 1.057 315 V HN 0.191 nan 8.190 nan 0.000 0.438 316 Q N 1.547 121.288 119.800 -0.098 0.000 2.397 316 Q HA 0.780 5.124 4.340 0.007 0.000 0.275 316 Q C 0.122 176.004 176.000 -0.195 0.000 1.090 316 Q CA -0.196 55.498 55.803 -0.182 0.000 0.809 316 Q CB 2.074 30.570 28.738 -0.403 0.000 1.362 316 Q HN 2.257 nan 8.270 nan 0.000 0.431 317 G N 1.591 110.362 108.800 -0.047 0.000 2.498 317 G HA2 -0.198 3.766 3.960 0.007 0.000 0.245 317 G HA3 -0.198 3.766 3.960 0.007 0.000 0.245 317 G C -0.912 174.025 174.900 0.062 0.000 1.204 317 G CA -0.428 44.708 45.100 0.060 0.000 0.933 317 G HN 0.654 nan 8.290 nan 0.000 0.574 318 R N 0.172 120.697 120.500 0.042 0.000 2.637 318 R HA 0.630 4.973 4.340 0.007 0.000 0.291 318 R C -0.790 175.534 176.300 0.039 0.000 0.963 318 R CA -0.448 55.693 56.100 0.068 0.000 0.901 318 R CB 1.575 31.936 30.300 0.103 0.000 1.160 318 R HN 0.557 nan 8.270 nan 0.000 0.457 319 T N 3.514 118.099 114.554 0.051 0.000 2.753 319 T HA 0.263 4.617 4.350 0.007 0.000 0.297 319 T C -0.171 174.535 174.700 0.010 0.000 0.981 319 T CA -0.483 61.620 62.100 0.006 0.000 0.956 319 T CB 0.437 69.316 68.868 0.019 0.000 0.936 319 T HN 0.222 nan 8.240 nan 0.000 0.463 320 L N 5.620 126.839 121.223 -0.007 0.000 2.289 320 L HA 0.639 4.982 4.340 0.007 0.000 0.285 320 L C -0.766 176.146 176.870 0.069 0.000 1.049 320 L CA -0.336 54.532 54.840 0.047 0.000 0.804 320 L CB 1.018 43.086 42.059 0.016 0.000 1.195 320 L HN 0.365 nan 8.230 nan 0.000 0.428 321 V N 5.495 125.498 119.914 0.148 0.000 2.357 321 V HA 0.336 4.460 4.120 0.007 0.000 0.284 321 V C 0.158 176.392 176.094 0.233 0.000 1.018 321 V CA -0.845 61.526 62.300 0.119 0.000 0.841 321 V CB 1.049 32.907 31.823 0.059 0.000 0.991 321 V HN 0.741 nan 8.190 nan 0.000 0.437 322 K N 4.399 124.897 120.400 0.164 0.000 2.379 322 K HA 0.278 4.602 4.320 0.007 0.000 0.284 322 K C 0.188 176.679 176.600 -0.182 0.000 1.044 322 K CA -0.324 55.908 56.287 -0.091 0.000 0.974 322 K CB 0.630 33.053 32.500 -0.128 0.000 0.962 322 K HN 0.543 nan 8.250 nan 0.000 0.474 323 I N 3.557 123.949 120.570 -0.298 0.000 3.445 323 I HA -0.071 4.103 4.170 0.007 0.000 0.288 323 I C 0.238 176.213 176.117 -0.236 0.000 1.198 323 I CA 0.457 61.638 61.300 -0.199 0.000 1.417 323 I CB -0.911 37.011 38.000 -0.130 0.000 1.205 323 I HN 0.855 nan 8.210 nan 0.000 0.448 324 K N 0.000 120.182 120.400 -0.363 0.000 2.780 324 K HA 0.000 4.324 4.320 0.007 0.000 0.191 324 K CA 0.000 56.104 56.287 -0.305 0.000 0.838 324 K CB 0.000 32.318 32.500 -0.304 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543