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 1ve9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 R N 1.082 121.617 120.500 0.058 0.000 2.337 2 R HA 0.719 5.060 4.340 0.000 0.000 0.319 2 R C -1.628 174.702 176.300 0.050 0.000 0.954 2 R CA -0.698 55.432 56.100 0.050 0.000 0.840 2 R CB 2.200 32.524 30.300 0.039 0.000 1.164 2 R HN 0.454 nan 8.270 nan 0.000 0.472 3 V N 3.987 123.921 119.914 0.033 0.000 2.370 3 V HA 0.335 4.455 4.120 0.000 0.000 0.283 3 V C -0.048 176.013 176.094 -0.055 0.000 1.023 3 V CA -0.837 61.467 62.300 0.006 0.000 0.857 3 V CB 1.874 33.674 31.823 -0.038 0.000 0.985 3 V HN 0.414 nan 8.190 nan 0.000 0.443 4 V N 5.844 125.724 119.914 -0.057 0.000 2.334 4 V HA 0.363 4.483 4.120 0.000 0.000 0.281 4 V C -0.082 175.954 176.094 -0.097 0.000 1.016 4 V CA -0.543 61.673 62.300 -0.139 0.000 0.832 4 V CB 1.820 33.581 31.823 -0.105 0.000 0.999 4 V HN 0.649 nan 8.190 nan 0.000 0.439 5 V N 6.818 126.643 119.914 -0.148 0.000 2.406 5 V HA 0.432 4.552 4.120 0.000 0.000 0.272 5 V C 0.065 176.134 176.094 -0.041 0.000 1.043 5 V CA -0.317 61.934 62.300 -0.082 0.000 0.915 5 V CB 1.308 33.061 31.823 -0.116 0.000 0.988 5 V HN 0.669 nan 8.190 nan 0.000 0.466 6 I N 4.660 125.268 120.570 0.063 0.000 2.297 6 I HA 0.742 4.912 4.170 0.000 0.000 0.291 6 I C 0.708 176.873 176.117 0.079 0.000 1.033 6 I CA 0.002 61.371 61.300 0.114 0.000 1.253 6 I CB 1.087 39.197 38.000 0.183 0.000 1.396 6 I HN 0.854 nan 8.210 nan 0.000 0.476 7 G N 4.273 113.089 108.800 0.027 0.000 3.239 7 G HA2 0.223 4.183 3.960 0.000 0.000 0.666 7 G HA3 0.223 4.183 3.960 0.000 0.000 0.666 7 G C -0.437 174.454 174.900 -0.014 0.000 1.313 7 G CA -0.329 44.779 45.100 0.013 0.000 1.001 7 G HN 0.832 nan 8.290 nan 0.000 0.573 8 A N 1.268 124.057 122.820 -0.051 0.000 2.630 8 A HA 0.778 5.098 4.320 0.000 0.000 0.290 8 A C 1.344 178.983 177.584 0.092 0.000 1.267 8 A CA 1.128 53.186 52.037 0.034 0.000 0.950 8 A CB -0.082 18.951 19.000 0.056 0.000 1.144 8 A HN 1.994 nan 8.150 nan 0.000 0.527 9 G N -1.489 107.358 108.800 0.078 0.000 2.510 9 G HA2 0.353 4.313 3.960 0.000 0.000 0.280 9 G HA3 0.353 4.313 3.960 0.000 0.000 0.280 9 G C 1.088 176.043 174.900 0.091 0.000 1.386 9 G CA 0.366 45.524 45.100 0.096 0.000 1.047 9 G HN 0.339 nan 8.290 nan 0.000 0.527 10 V N -0.101 119.862 119.914 0.082 0.000 2.392 10 V HA -0.131 3.989 4.120 0.000 0.000 0.249 10 V C 2.608 178.766 176.094 0.106 0.000 1.059 10 V CA 1.425 63.781 62.300 0.094 0.000 1.051 10 V CB -0.478 31.369 31.823 0.040 0.000 0.658 10 V HN 0.513 nan 8.190 nan 0.000 0.455 11 I N 0.641 121.242 120.570 0.051 0.000 2.353 11 I HA -0.056 4.114 4.170 0.000 0.000 0.248 11 I C 2.562 178.708 176.117 0.048 0.000 1.119 11 I CA 1.681 62.992 61.300 0.020 0.000 1.417 11 I CB -1.983 35.986 38.000 -0.052 0.000 1.078 11 I HN 0.413 nan 8.210 nan 0.000 0.421 12 G N 0.866 109.701 108.800 0.059 0.000 2.395 12 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 12 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 12 G C 1.792 176.702 174.900 0.017 0.000 1.177 12 G CA 0.092 45.214 45.100 0.036 0.000 0.794 12 G HN 0.273 nan 8.290 nan 0.000 0.532 13 L N 0.946 122.197 121.223 0.047 0.000 2.131 13 L HA -0.061 4.279 4.340 0.000 0.000 0.210 13 L C 3.142 180.059 176.870 0.078 0.000 1.092 13 L CA 0.997 55.870 54.840 0.055 0.000 0.759 13 L CB -0.293 41.823 42.059 0.095 0.000 0.903 13 L HN 0.177 nan 8.230 nan 0.000 0.435 14 S N -0.793 114.983 115.700 0.127 0.000 2.355 14 S HA -0.149 4.321 4.470 0.000 0.000 0.222 14 S C 2.019 176.671 174.600 0.087 0.000 1.031 14 S CA 1.739 60.073 58.200 0.224 0.000 0.993 14 S CB -0.252 63.194 63.200 0.410 0.000 0.859 14 S HN 0.414 nan 8.310 nan 0.000 0.453 15 T N 2.539 117.090 114.554 -0.004 0.000 2.759 15 T HA -0.067 4.283 4.350 0.000 0.000 0.269 15 T C 2.091 176.744 174.700 -0.078 0.000 1.042 15 T CA 1.207 63.249 62.100 -0.096 0.000 1.140 15 T CB -0.488 68.329 68.868 -0.085 0.000 0.864 15 T HN 0.449 nan 8.240 nan 0.000 0.455 16 A N 1.321 124.117 122.820 -0.040 0.000 1.858 16 A HA -0.017 4.303 4.320 0.000 0.000 0.216 16 A C 2.246 179.841 177.584 0.019 0.000 1.190 16 A CA 1.409 53.418 52.037 -0.046 0.000 0.617 16 A CB -0.848 18.108 19.000 -0.073 0.000 0.827 16 A HN 0.424 nan 8.150 nan 0.000 0.443 17 L N -0.666 120.599 121.223 0.070 0.000 2.141 17 L HA -0.125 4.215 4.340 0.000 0.000 0.209 17 L C 2.509 179.495 176.870 0.194 0.000 1.094 17 L CA 2.106 57.030 54.840 0.140 0.000 0.763 17 L CB -0.723 41.448 42.059 0.187 0.000 0.908 17 L HN 0.518 nan 8.230 nan 0.000 0.437 18 C N -0.596 118.773 119.300 0.115 0.000 2.446 18 C HA -0.098 4.363 4.460 0.000 0.000 0.277 18 C C 2.696 177.697 174.990 0.017 0.000 1.275 18 C CA 0.725 59.757 59.018 0.022 0.000 1.727 18 C CB -0.850 26.688 27.740 -0.337 0.000 2.010 18 C HN 0.610 nan 8.230 nan 0.000 0.486 19 I N -0.191 120.365 120.570 -0.023 0.000 2.252 19 I HA -0.184 3.986 4.170 0.000 0.000 0.245 19 I C 2.449 178.622 176.117 0.094 0.000 1.102 19 I CA 2.084 63.360 61.300 -0.039 0.000 1.385 19 I CB -0.679 37.142 38.000 -0.298 0.000 1.064 19 I HN 0.519 nan 8.210 nan 0.000 0.414 20 H N 0.854 119.946 119.070 0.037 0.000 2.321 20 H HA -0.199 4.357 4.556 0.000 0.000 0.300 20 H C 2.108 177.566 175.328 0.218 0.000 1.087 20 H CA 1.768 57.884 56.048 0.113 0.000 1.319 20 H CB 0.198 30.000 29.762 0.067 0.000 1.379 20 H HN 0.069 nan 8.280 nan 0.000 0.501 21 E N 0.153 120.551 120.200 0.331 0.000 2.118 21 E HA -0.148 4.202 4.350 0.000 0.000 0.195 21 E C 2.349 179.010 176.600 0.103 0.000 0.992 21 E CA 1.023 57.611 56.400 0.314 0.000 0.804 21 E CB -0.107 29.762 29.700 0.281 0.000 0.741 21 E HN 0.407 nan 8.360 nan 0.000 0.458 22 R N -1.591 118.884 120.500 -0.041 0.000 2.140 22 R HA 0.011 4.351 4.340 0.000 0.000 0.213 22 R C 1.083 177.068 176.300 -0.526 0.000 1.059 22 R CA 0.830 56.738 56.100 -0.320 0.000 1.000 22 R CB 0.084 30.102 30.300 -0.470 0.000 0.910 22 R HN 0.189 nan 8.270 nan 0.000 0.455 23 Y N -1.229 119.048 120.300 -0.038 0.000 2.445 23 Y HA 0.116 4.666 4.550 0.000 0.000 0.247 23 Y C 1.594 177.434 175.900 -0.101 0.000 1.129 23 Y CA 0.180 58.265 58.100 -0.025 0.000 1.251 23 Y CB 0.086 38.636 38.460 0.148 0.000 1.176 23 Y HN 0.284 nan 8.280 nan 0.000 0.522 24 H N -0.416 118.596 119.070 -0.096 0.000 2.319 24 H HA -0.183 4.374 4.556 0.000 0.000 0.297 24 H C 2.043 177.328 175.328 -0.072 0.000 1.097 24 H CA 1.812 57.729 56.048 -0.218 0.000 1.285 24 H CB -0.873 28.509 29.762 -0.634 0.000 1.368 24 H HN 0.116 nan 8.280 nan 0.000 0.495 25 S N 0.200 115.534 115.700 -0.611 0.000 2.603 25 S HA -0.010 4.460 4.470 0.000 0.000 0.229 25 S C 1.625 176.174 174.600 -0.085 0.000 0.972 25 S CA 0.642 58.682 58.200 -0.266 0.000 0.935 25 S CB -0.595 62.381 63.200 -0.373 0.000 0.769 25 S HN 0.577 nan 8.310 nan 0.000 0.536 26 V N -2.433 117.462 119.914 -0.031 0.000 3.058 26 V HA 0.472 4.592 4.120 0.000 0.000 0.233 26 V C 0.679 176.806 176.094 0.055 0.000 1.255 26 V CA -0.402 61.914 62.300 0.026 0.000 1.267 26 V CB -0.584 31.273 31.823 0.057 0.000 1.049 26 V HN 0.359 nan 8.190 nan 0.000 0.486 27 L N 3.280 124.554 121.223 0.086 0.000 2.410 27 L HA 0.171 4.511 4.340 0.000 0.000 0.273 27 L C 2.004 178.909 176.870 0.059 0.000 1.144 27 L CA -0.186 54.697 54.840 0.070 0.000 0.863 27 L CB 1.469 43.583 42.059 0.091 0.000 1.140 27 L HN 0.541 nan 8.230 nan 0.000 0.463 28 Q N 5.376 125.201 119.800 0.043 0.000 1.858 28 Q HA -0.089 4.251 4.340 0.000 0.000 0.240 28 Q C -1.490 174.539 176.000 0.048 0.000 1.014 28 Q CA 1.177 57.004 55.803 0.040 0.000 0.884 28 Q CB -2.203 26.552 28.738 0.028 0.000 0.957 28 Q HN 0.494 nan 8.270 nan 0.000 0.419 29 P HA 0.392 nan 4.420 nan 0.000 0.300 29 P C -1.306 176.033 177.300 0.064 0.000 1.375 29 P CA -0.537 62.595 63.100 0.053 0.000 0.864 29 P CB 1.053 32.779 31.700 0.044 0.000 0.958 30 L N 3.991 125.260 121.223 0.077 0.000 2.287 30 L HA 0.379 4.719 4.340 0.000 0.000 0.280 30 L C -0.198 176.726 176.870 0.089 0.000 1.055 30 L CA -0.155 54.739 54.840 0.090 0.000 0.863 30 L CB 0.179 42.297 42.059 0.097 0.000 1.245 30 L HN 0.284 nan 8.230 nan 0.000 0.432 31 D N 3.520 123.965 120.400 0.075 0.000 2.264 31 D HA 0.312 4.952 4.640 0.000 0.000 0.250 31 D C -1.208 175.121 176.300 0.047 0.000 1.113 31 D CA -0.022 54.018 54.000 0.066 0.000 0.871 31 D CB 1.741 42.576 40.800 0.058 0.000 1.167 31 D HN 0.270 nan 8.370 nan 0.000 0.447 32 V N 4.788 124.724 119.914 0.037 0.000 2.524 32 V HA 0.307 4.427 4.120 0.000 0.000 0.297 32 V C -0.313 175.745 176.094 -0.061 0.000 1.035 32 V CA -0.715 61.575 62.300 -0.016 0.000 0.867 32 V CB 1.892 33.718 31.823 0.005 0.000 1.004 32 V HN 0.450 nan 8.190 nan 0.000 0.426 33 K N 3.482 123.807 120.400 -0.126 0.000 2.318 33 K HA 0.833 5.153 4.320 0.000 0.000 0.249 33 K C -1.408 174.971 176.600 -0.368 0.000 0.942 33 K CA -0.794 55.383 56.287 -0.183 0.000 0.808 33 K CB 2.906 35.362 32.500 -0.072 0.000 1.189 33 K HN 0.379 nan 8.250 nan 0.000 0.428 34 V N 3.461 123.118 119.914 -0.428 0.000 2.487 34 V HA 0.360 4.480 4.120 0.000 0.000 0.298 34 V C -1.317 174.708 176.094 -0.115 0.000 1.028 34 V CA -0.849 61.207 62.300 -0.407 0.000 0.860 34 V CB 0.792 32.198 31.823 -0.695 0.000 0.991 34 V HN 0.571 nan 8.190 nan 0.000 0.427 35 Y N 2.540 122.871 120.300 0.052 0.000 2.409 35 Y HA 0.869 5.419 4.550 0.000 0.000 0.339 35 Y C 0.358 176.253 175.900 -0.008 0.000 1.033 35 Y CA -1.217 56.955 58.100 0.120 0.000 1.094 35 Y CB 2.100 40.620 38.460 0.102 0.000 1.210 35 Y HN 0.767 nan 8.280 nan 0.000 0.456 36 A N 1.336 124.213 122.820 0.096 0.000 2.594 36 A HA 0.426 4.746 4.320 0.000 0.000 0.296 36 A C -0.371 177.046 177.584 -0.278 0.000 1.061 36 A CA -0.604 51.270 52.037 -0.272 0.000 0.689 36 A CB 0.972 19.486 19.000 -0.809 0.000 1.280 36 A HN 0.714 nan 8.150 nan 0.000 0.406 37 D N 0.780 121.012 120.400 -0.280 0.000 2.360 37 D HA 0.052 4.692 4.640 0.000 0.000 0.210 37 D C 0.520 176.687 176.300 -0.220 0.000 1.047 37 D CA 0.298 54.174 54.000 -0.207 0.000 0.854 37 D CB 0.315 40.983 40.800 -0.220 0.000 0.936 37 D HN 0.702 nan 8.370 nan 0.000 0.514 38 R N -0.801 119.503 120.500 -0.328 0.000 2.584 38 R HA 0.523 4.864 4.340 0.000 0.000 0.276 38 R C -1.899 174.249 176.300 -0.254 0.000 1.046 38 R CA -0.745 55.256 56.100 -0.165 0.000 0.906 38 R CB 0.783 31.007 30.300 -0.126 0.000 1.215 38 R HN -0.199 nan 8.270 nan 0.000 0.449 39 F N 0.726 120.815 119.950 0.233 0.000 2.575 39 F HA 0.399 4.926 4.527 0.000 0.000 0.330 39 F C 1.536 177.440 175.800 0.175 0.000 1.056 39 F CA -0.272 57.849 58.000 0.203 0.000 0.964 39 F CB 2.108 41.213 39.000 0.175 0.000 1.258 39 F HN 0.809 nan 8.300 nan 0.000 0.484 40 T N 1.456 116.212 114.554 0.335 0.000 1.861 40 T HA -0.301 4.049 4.350 0.000 0.000 0.138 40 T C -1.049 173.629 174.700 -0.036 0.000 1.819 40 T CA 2.858 65.035 62.100 0.128 0.000 0.868 40 T CB -1.960 66.955 68.868 0.078 0.000 0.774 40 T HN 0.485 nan 8.240 nan 0.000 0.416 41 P HA -0.115 nan 4.420 nan 0.000 0.218 41 P C 0.925 177.881 177.300 -0.574 0.000 1.150 41 P CA 1.559 64.337 63.100 -0.538 0.000 0.841 41 P CB -0.309 30.839 31.700 -0.920 0.000 0.784 42 F N -1.726 118.270 119.950 0.077 0.000 2.641 42 F HA 0.181 4.708 4.527 0.000 0.000 0.302 42 F C 1.433 177.281 175.800 0.081 0.000 1.098 42 F CA -0.260 57.786 58.000 0.077 0.000 1.318 42 F CB -1.236 37.806 39.000 0.071 0.000 1.035 42 F HN -0.161 nan 8.300 nan 0.000 0.551 43 T N -3.606 111.054 114.554 0.177 0.000 2.902 43 T HA 0.172 4.522 4.350 0.000 0.000 0.280 43 T C 1.363 176.165 174.700 0.170 0.000 0.992 43 T CA -0.334 61.874 62.100 0.180 0.000 1.015 43 T CB 1.491 70.437 68.868 0.130 0.000 1.044 43 T HN 0.044 nan 8.240 nan 0.000 0.520 44 T N 1.171 115.861 114.554 0.227 0.000 2.881 44 T HA -0.076 4.274 4.350 0.000 0.000 0.270 44 T C 1.949 176.672 174.700 0.038 0.000 1.068 44 T CA 1.708 63.886 62.100 0.130 0.000 1.131 44 T CB -0.698 68.243 68.868 0.121 0.000 0.871 44 T HN 0.807 nan 8.240 nan 0.000 0.479 45 T N 1.893 116.477 114.554 0.050 0.000 2.962 45 T HA -0.060 4.290 4.350 0.000 0.000 0.270 45 T C 1.270 175.954 174.700 -0.026 0.000 1.088 45 T CA 1.062 63.167 62.100 0.009 0.000 1.127 45 T CB -0.315 68.577 68.868 0.039 0.000 0.883 45 T HN 0.461 nan 8.240 nan 0.000 0.493 46 D N 0.381 120.761 120.400 -0.034 0.000 2.347 46 D HA 0.051 4.691 4.640 0.000 0.000 0.213 46 D C 1.599 177.796 176.300 -0.172 0.000 0.985 46 D CA 0.187 54.127 54.000 -0.101 0.000 0.879 46 D CB 0.142 40.869 40.800 -0.121 0.000 0.919 46 D HN 0.235 nan 8.370 nan 0.000 0.526 47 V N 0.341 120.179 119.914 -0.127 0.000 3.650 47 V HA 0.234 4.354 4.120 0.000 0.000 0.271 47 V C 1.196 177.222 176.094 -0.113 0.000 1.281 47 V CA -0.019 62.196 62.300 -0.142 0.000 1.120 47 V CB -0.551 31.227 31.823 -0.074 0.000 0.856 47 V HN 0.168 nan 8.190 nan 0.000 0.443 48 A N 0.471 123.226 122.820 -0.109 0.000 2.492 48 A HA 0.488 4.808 4.320 0.000 0.000 0.236 48 A C 1.699 179.208 177.584 -0.124 0.000 1.078 48 A CA 0.663 52.630 52.037 -0.118 0.000 0.773 48 A CB 0.258 19.188 19.000 -0.117 0.000 1.023 48 A HN 0.489 nan 8.150 nan 0.000 0.504 49 A N 0.298 123.025 122.820 -0.155 0.000 1.970 49 A HA 0.414 4.734 4.320 0.000 0.000 0.216 49 A C 1.907 179.389 177.584 -0.170 0.000 1.170 49 A CA 1.566 53.505 52.037 -0.163 0.000 0.645 49 A CB -0.726 18.098 19.000 -0.294 0.000 0.816 49 A HN 2.674 nan 8.150 nan 0.000 0.447 50 G N -2.334 106.356 108.800 -0.184 0.000 2.179 50 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 50 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 50 G C 0.042 174.843 174.900 -0.166 0.000 0.990 50 G CA 0.173 45.176 45.100 -0.161 0.000 0.646 50 G HN 0.786 nan 8.290 nan 0.000 0.517 51 L N 0.480 121.563 121.223 -0.233 0.000 2.371 51 L HA 0.720 5.060 4.340 0.000 0.000 0.272 51 L C 0.209 176.982 176.870 -0.161 0.000 1.124 51 L CA -1.256 53.435 54.840 -0.247 0.000 0.816 51 L CB 0.626 42.416 42.059 -0.447 0.000 1.129 51 L HN 0.226 nan 8.230 nan 0.000 0.448 52 W N 6.851 128.016 121.300 -0.224 0.000 2.367 52 W HA 0.493 5.153 4.660 0.000 0.000 0.329 52 W C -0.583 175.767 176.519 -0.281 0.000 1.066 52 W CA -0.162 57.094 57.345 -0.149 0.000 1.435 52 W CB 0.106 29.573 29.460 0.011 0.000 1.296 52 W HN 0.585 nan 8.180 nan 0.000 0.401 53 Q N 7.288 126.660 119.800 -0.713 0.000 2.443 53 Q HA 0.247 4.587 4.340 0.000 0.000 0.241 53 Q C -2.628 172.899 176.000 -0.788 0.000 0.880 53 Q CA -1.564 53.713 55.803 -0.876 0.000 0.974 53 Q CB 2.238 30.661 28.738 -0.525 0.000 1.482 53 Q HN 0.168 nan 8.270 nan 0.000 0.448 54 P HA 0.198 nan 4.420 nan 0.000 0.282 54 P C -1.116 176.149 177.300 -0.057 0.000 1.287 54 P CA -0.366 62.376 63.100 -0.598 0.000 0.792 54 P CB 0.421 31.736 31.700 -0.642 0.000 1.163 55 Y N -0.516 119.855 120.300 0.119 0.000 2.550 55 Y HA 0.003 4.553 4.550 0.000 0.000 0.343 55 Y C 2.332 178.469 175.900 0.396 0.000 1.245 55 Y CA -0.028 58.214 58.100 0.236 0.000 1.462 55 Y CB -0.936 37.634 38.460 0.183 0.000 1.340 55 Y HN 0.435 nan 8.280 nan 0.000 0.604 56 T N -2.118 112.748 114.554 0.521 0.000 2.777 56 T HA -0.076 4.274 4.350 0.000 0.000 0.266 56 T C 0.764 175.665 174.700 0.334 0.000 1.040 56 T CA 0.682 63.072 62.100 0.483 0.000 1.141 56 T CB -0.779 68.296 68.868 0.346 0.000 0.868 56 T HN 0.579 nan 8.240 nan 0.000 0.444 57 S N 1.927 117.781 115.700 0.257 0.000 2.558 57 S HA 0.102 4.572 4.470 0.000 0.000 0.288 57 S C 0.125 174.859 174.600 0.223 0.000 1.318 57 S CA -0.782 57.523 58.200 0.175 0.000 1.056 57 S CB 0.247 63.508 63.200 0.102 0.000 0.853 57 S HN 0.492 nan 8.310 nan 0.000 0.505 58 E N 3.010 123.278 120.200 0.113 0.000 2.459 58 E HA 0.065 4.415 4.350 0.000 0.000 0.264 58 E C -1.567 174.991 176.600 -0.068 0.000 1.055 58 E CA -0.572 55.833 56.400 0.008 0.000 0.957 58 E CB -0.117 29.553 29.700 -0.050 0.000 0.952 58 E HN 0.599 nan 8.360 nan 0.000 0.448 59 P HA 0.152 nan 4.420 nan 0.000 0.297 59 P C -0.796 176.401 177.300 -0.172 0.000 1.307 59 P CA -0.529 62.420 63.100 -0.252 0.000 0.773 59 P CB 1.011 32.412 31.700 -0.497 0.000 1.265 60 S N 0.022 115.642 115.700 -0.134 0.000 2.557 60 S HA 0.479 4.950 4.470 0.000 0.000 0.291 60 S C -0.735 173.790 174.600 -0.125 0.000 1.116 60 S CA -0.235 57.906 58.200 -0.099 0.000 0.992 60 S CB -0.528 62.649 63.200 -0.039 0.000 1.028 60 S HN 0.760 nan 8.310 nan 0.000 0.484 61 N N 3.980 122.600 118.700 -0.134 0.000 2.483 61 N HA -0.066 4.674 4.740 0.000 0.000 0.280 61 N C -2.141 173.226 175.510 -0.239 0.000 1.315 61 N CA 0.407 53.357 53.050 -0.167 0.000 0.637 61 N CB -0.049 38.346 38.487 -0.154 0.000 0.893 61 N HN 0.451 nan 8.380 nan 0.000 0.535 62 P HA -0.169 nan 4.420 nan 0.000 0.234 62 P C 1.023 178.132 177.300 -0.319 0.000 1.162 62 P CA 0.843 63.786 63.100 -0.260 0.000 0.759 62 P CB 0.398 31.980 31.700 -0.197 0.000 0.813 63 Q N 1.081 120.633 119.800 -0.414 0.000 2.167 63 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 63 Q C 2.043 177.478 176.000 -0.942 0.000 0.970 63 Q CA 1.620 57.001 55.803 -0.702 0.000 0.855 63 Q CB -0.634 27.603 28.738 -0.836 0.000 0.911 63 Q HN 0.351 nan 8.270 nan 0.000 0.438 64 E N -1.002 118.843 120.200 -0.592 0.000 2.208 64 E HA -0.082 4.269 4.350 0.000 0.000 0.193 64 E C 1.717 178.262 176.600 -0.092 0.000 0.988 64 E CA 0.634 56.874 56.400 -0.266 0.000 0.828 64 E CB -0.093 29.539 29.700 -0.113 0.000 0.763 64 E HN 0.438 nan 8.360 nan 0.000 0.478 65 A N 1.254 123.980 122.820 -0.157 0.000 1.978 65 A HA -0.223 4.097 4.320 0.000 0.000 0.220 65 A C 1.706 179.363 177.584 0.121 0.000 1.170 65 A CA 1.733 53.794 52.037 0.039 0.000 0.636 65 A CB -0.372 18.560 19.000 -0.113 0.000 0.810 65 A HN 0.152 nan 8.150 nan 0.000 0.448 66 N N -1.703 116.992 118.700 -0.009 0.000 2.368 66 N HA -0.033 4.707 4.740 0.000 0.000 0.176 66 N C 1.264 176.919 175.510 0.243 0.000 1.021 66 N CA 0.759 53.854 53.050 0.075 0.000 0.888 66 N CB -0.122 38.354 38.487 -0.019 0.000 0.995 66 N HN 0.623 nan 8.380 nan 0.000 0.437 67 W N 1.492 122.864 121.300 0.121 0.000 2.402 67 W HA 0.112 4.772 4.660 0.000 0.000 0.286 67 W C 1.581 178.223 176.519 0.206 0.000 1.221 67 W CA 0.396 57.820 57.345 0.131 0.000 1.257 67 W CB -0.936 28.588 29.460 0.107 0.000 1.120 67 W HN 0.149 nan 8.180 nan 0.000 0.551 68 N N 0.045 119.014 118.700 0.447 0.000 2.142 68 N HA -0.165 4.575 4.740 0.000 0.000 0.186 68 N C 1.733 177.614 175.510 0.618 0.000 1.023 68 N CA 1.258 54.583 53.050 0.458 0.000 0.852 68 N CB -0.727 37.935 38.487 0.290 0.000 0.998 68 N HN 0.298 nan 8.380 nan 0.000 0.424 69 Q N 0.569 120.640 119.800 0.451 0.000 2.167 69 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 69 Q C 1.735 177.949 176.000 0.357 0.000 0.970 69 Q CA 1.017 57.043 55.803 0.372 0.000 0.855 69 Q CB 0.159 29.048 28.738 0.251 0.000 0.911 69 Q HN 0.466 nan 8.270 nan 0.000 0.438 70 Q N -0.784 119.233 119.800 0.362 0.000 2.016 70 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 70 Q C 2.035 178.282 176.000 0.412 0.000 0.978 70 Q CA 1.883 57.898 55.803 0.353 0.000 0.833 70 Q CB -0.053 28.894 28.738 0.349 0.000 0.895 70 Q HN 0.342 nan 8.270 nan 0.000 0.427 71 T N 0.910 115.741 114.554 0.462 0.000 2.803 71 T HA -0.176 4.174 4.350 0.000 0.000 0.269 71 T C 1.339 176.262 174.700 0.371 0.000 1.052 71 T CA 1.141 63.521 62.100 0.466 0.000 1.136 71 T CB -0.316 68.854 68.868 0.504 0.000 0.864 71 T HN 0.221 nan 8.240 nan 0.000 0.467 72 F N 2.504 122.533 119.950 0.132 0.000 2.163 72 F HA -0.001 4.526 4.527 0.000 0.000 0.297 72 F C 2.003 177.695 175.800 -0.181 0.000 1.094 72 F CA 0.834 58.631 58.000 -0.339 0.000 1.290 72 F CB -0.254 38.307 39.000 -0.731 0.000 1.017 72 F HN 0.028 nan 8.300 nan 0.000 0.483 73 N N -0.697 118.053 118.700 0.083 0.000 2.309 73 N HA -0.213 4.527 4.740 0.000 0.000 0.182 73 N C 1.656 177.143 175.510 -0.038 0.000 1.018 73 N CA 1.184 54.242 53.050 0.013 0.000 0.876 73 N CB -0.826 37.731 38.487 0.117 0.000 0.972 73 N HN 0.432 nan 8.380 nan 0.000 0.434 74 Y N 1.473 121.708 120.300 -0.110 0.000 2.163 74 Y HA -0.006 4.544 4.550 0.000 0.000 0.288 74 Y C 2.056 177.852 175.900 -0.173 0.000 1.136 74 Y CA 1.276 59.249 58.100 -0.210 0.000 1.147 74 Y CB -0.410 37.803 38.460 -0.413 0.000 0.987 74 Y HN -0.067 nan 8.280 nan 0.000 0.509 75 L N -0.505 120.575 121.223 -0.239 0.000 2.027 75 L HA -0.213 4.127 4.340 0.000 0.000 0.206 75 L C 2.593 179.238 176.870 -0.375 0.000 1.074 75 L CA 1.138 55.779 54.840 -0.332 0.000 0.745 75 L CB -0.732 41.130 42.059 -0.327 0.000 0.898 75 L HN 0.301 nan 8.230 nan 0.000 0.433 76 L N 0.253 121.148 121.223 -0.547 0.000 2.079 76 L HA -0.228 4.112 4.340 0.000 0.000 0.210 76 L C 2.697 179.378 176.870 -0.315 0.000 1.081 76 L CA 1.923 56.464 54.840 -0.498 0.000 0.752 76 L CB -0.248 41.468 42.059 -0.572 0.000 0.896 76 L HN 0.461 nan 8.230 nan 0.000 0.433 77 S N -2.563 112.949 115.700 -0.313 0.000 2.584 77 S HA -0.194 4.277 4.470 0.000 0.000 0.240 77 S C 1.232 175.583 174.600 -0.415 0.000 0.975 77 S CA 0.799 58.806 58.200 -0.323 0.000 0.949 77 S CB -0.623 62.377 63.200 -0.334 0.000 0.761 77 S HN 0.598 nan 8.310 nan 0.000 0.536 78 H N 0.086 118.950 119.070 -0.343 0.000 2.575 78 H HA 0.387 4.943 4.556 0.000 0.000 0.267 78 H C 1.288 176.469 175.328 -0.244 0.000 0.966 78 H CA 0.085 55.945 56.048 -0.314 0.000 1.165 78 H CB 0.144 29.669 29.762 -0.395 0.000 1.433 78 H HN 0.312 nan 8.280 nan 0.000 0.544 79 I N 0.271 120.761 120.570 -0.134 0.000 3.010 79 I HA -0.075 4.095 4.170 0.000 0.000 0.271 79 I C 2.104 178.162 176.117 -0.098 0.000 1.293 79 I CA 1.089 62.316 61.300 -0.122 0.000 1.452 79 I CB -1.171 36.749 38.000 -0.133 0.000 1.082 79 I HN 0.341 nan 8.210 nan 0.000 0.484 80 G N -0.510 108.229 108.800 -0.101 0.000 2.833 80 G HA2 -0.035 3.925 3.960 0.000 0.000 0.210 80 G HA3 -0.035 3.925 3.960 0.000 0.000 0.210 80 G C 0.839 175.697 174.900 -0.069 0.000 1.139 80 G CA 0.194 45.246 45.100 -0.080 0.000 0.771 80 G HN 0.389 nan 8.290 nan 0.000 0.535 81 S N 1.230 116.884 115.700 -0.076 0.000 2.585 81 S HA 0.330 4.800 4.470 0.000 0.000 0.273 81 S C -0.812 173.759 174.600 -0.047 0.000 1.339 81 S CA -0.925 57.242 58.200 -0.054 0.000 1.028 81 S CB 1.590 64.765 63.200 -0.041 0.000 0.906 81 S HN 0.081 nan 8.310 nan 0.000 0.528 82 P HA 0.144 nan 4.420 nan 0.000 0.249 82 P C 0.068 177.351 177.300 -0.029 0.000 1.229 82 P CA 0.276 63.361 63.100 -0.024 0.000 0.788 82 P CB 0.080 31.776 31.700 -0.007 0.000 1.072 83 N N -0.236 118.438 118.700 -0.043 0.000 2.205 83 N HA 0.131 4.872 4.740 0.000 0.000 0.201 83 N C 1.594 176.955 175.510 -0.248 0.000 1.128 83 N CA 0.251 53.249 53.050 -0.086 0.000 0.867 83 N CB 0.271 38.759 38.487 0.002 0.000 0.996 83 N HN 0.024 nan 8.380 nan 0.000 0.503 84 A N 1.399 124.101 122.820 -0.197 0.000 1.884 84 A HA -0.168 4.152 4.320 0.000 0.000 0.219 84 A C 2.310 179.732 177.584 -0.269 0.000 1.197 84 A CA 2.212 54.098 52.037 -0.252 0.000 0.637 84 A CB -0.741 18.160 19.000 -0.164 0.000 0.827 84 A HN 0.282 nan 8.150 nan 0.000 0.450 85 A N -0.481 122.232 122.820 -0.178 0.000 1.969 85 A HA -0.130 4.191 4.320 0.000 0.000 0.218 85 A C 1.769 179.269 177.584 -0.139 0.000 1.169 85 A CA 1.457 53.409 52.037 -0.142 0.000 0.635 85 A CB -0.538 18.410 19.000 -0.086 0.000 0.810 85 A HN 0.569 nan 8.150 nan 0.000 0.445 86 N N -0.626 117.987 118.700 -0.145 0.000 2.550 86 N HA 0.022 4.762 4.740 0.000 0.000 0.186 86 N C 1.284 176.710 175.510 -0.140 0.000 1.110 86 N CA 0.829 53.838 53.050 -0.068 0.000 0.912 86 N CB -0.141 38.375 38.487 0.049 0.000 0.968 86 N HN 0.567 nan 8.380 nan 0.000 0.448 87 M N -1.254 118.090 119.600 -0.426 0.000 2.509 87 M HA 0.152 4.632 4.480 0.000 0.000 0.250 87 M C 0.843 177.024 176.300 -0.198 0.000 1.132 87 M CA 0.266 55.217 55.300 -0.581 0.000 1.080 87 M CB 0.639 32.642 32.600 -0.996 0.000 1.408 87 M HN 0.133 nan 8.290 nan 0.000 0.484 88 G N 1.991 110.684 108.800 -0.178 0.000 2.131 88 G HA2 -0.179 3.781 3.960 0.000 0.000 0.201 88 G HA3 -0.179 3.781 3.960 0.000 0.000 0.201 88 G C -0.633 174.159 174.900 -0.181 0.000 1.000 88 G CA -0.374 44.652 45.100 -0.124 0.000 0.680 88 G HN 0.338 nan 8.290 nan 0.000 0.514 89 L N 1.008 122.094 121.223 -0.229 0.000 2.322 89 L HA 0.956 5.296 4.340 0.000 0.000 0.281 89 L C -0.122 176.641 176.870 -0.178 0.000 1.014 89 L CA 0.224 54.922 54.840 -0.236 0.000 0.815 89 L CB 2.368 44.231 42.059 -0.327 0.000 1.247 89 L HN 0.389 nan 8.230 nan 0.000 0.421 90 T N 4.675 119.145 114.554 -0.141 0.000 2.886 90 T HA 0.602 4.952 4.350 0.000 0.000 0.330 90 T C -3.015 171.640 174.700 -0.076 0.000 1.488 90 T CA -0.892 61.148 62.100 -0.101 0.000 1.054 90 T CB 1.945 70.770 68.868 -0.072 0.000 1.348 90 T HN 0.393 nan 8.240 nan 0.000 0.489 91 P HA 0.517 nan 4.420 nan 0.000 0.284 91 P C -1.132 176.181 177.300 0.022 0.000 1.253 91 P CA -0.435 62.652 63.100 -0.022 0.000 0.800 91 P CB 0.964 32.649 31.700 -0.025 0.000 0.961 92 V N -0.303 119.652 119.914 0.067 0.000 3.007 92 V HA 0.772 4.892 4.120 0.000 0.000 0.311 92 V C -0.523 175.642 176.094 0.118 0.000 1.120 92 V CA -0.666 61.700 62.300 0.109 0.000 0.980 92 V CB 2.174 34.112 31.823 0.191 0.000 1.033 92 V HN 0.341 nan 8.190 nan 0.000 0.429 93 S N 0.611 116.296 115.700 -0.026 0.000 2.607 93 S HA 1.030 5.500 4.470 0.000 0.000 0.303 93 S C 0.137 174.183 174.600 -0.923 0.000 1.086 93 S CA 0.063 58.056 58.200 -0.346 0.000 0.995 93 S CB 1.755 64.832 63.200 -0.205 0.000 1.084 93 S HN 1.710 nan 8.310 nan 0.000 0.507 94 G N 0.417 108.119 108.800 -1.830 0.000 2.488 94 G HA2 0.568 4.528 3.960 0.000 0.000 0.301 94 G HA3 0.568 4.528 3.960 0.000 0.000 0.301 94 G C -2.499 171.407 174.900 -1.657 0.000 1.339 94 G CA -0.608 43.119 45.100 -2.287 0.000 0.803 94 G HN 0.467 nan 8.290 nan 0.000 0.482 95 Y N -0.531 119.329 120.300 -0.732 0.000 2.509 95 Y HA 0.650 5.200 4.550 0.000 0.000 0.341 95 Y C 0.107 175.973 175.900 -0.057 0.000 1.038 95 Y CA -1.338 56.617 58.100 -0.242 0.000 1.089 95 Y CB 2.191 40.504 38.460 -0.245 0.000 1.241 95 Y HN 0.430 nan 8.280 nan 0.000 0.468 96 N N 1.865 120.642 118.700 0.128 0.000 2.483 96 N HA 0.550 5.290 4.740 0.000 0.000 0.267 96 N C -1.769 173.482 175.510 -0.431 0.000 0.998 96 N CA -0.371 52.640 53.050 -0.065 0.000 0.918 96 N CB 0.981 39.591 38.487 0.205 0.000 1.215 96 N HN 0.436 nan 8.380 nan 0.000 0.500 97 L N 3.081 123.915 121.223 -0.648 0.000 2.307 97 L HA 0.608 4.948 4.340 0.000 0.000 0.284 97 L C -0.848 175.649 176.870 -0.621 0.000 1.023 97 L CA -0.666 53.782 54.840 -0.653 0.000 0.810 97 L CB 0.672 42.151 42.059 -0.967 0.000 1.231 97 L HN 0.340 nan 8.230 nan 0.000 0.423 98 F N 0.907 120.910 119.950 0.088 0.000 2.575 98 F HA 0.513 5.040 4.527 0.000 0.000 0.330 98 F C 1.166 177.178 175.800 0.354 0.000 1.056 98 F CA -0.805 57.332 58.000 0.229 0.000 0.964 98 F CB 1.577 40.650 39.000 0.122 0.000 1.258 98 F HN 0.294 nan 8.300 nan 0.000 0.484 99 R N 0.049 120.816 120.500 0.446 0.000 2.300 99 R HA 0.131 4.471 4.340 0.000 0.000 0.199 99 R C -0.593 175.798 176.300 0.152 0.000 0.920 99 R CA 0.335 56.564 56.100 0.215 0.000 1.046 99 R CB 0.185 30.536 30.300 0.084 0.000 0.984 99 R HN 0.778 nan 8.270 nan 0.000 0.493 100 E N -0.927 119.364 120.200 0.153 0.000 2.407 100 E HA 0.478 4.828 4.350 0.000 0.000 0.279 100 E C -1.515 174.959 176.600 -0.211 0.000 1.012 100 E CA -0.986 55.414 56.400 -0.001 0.000 0.800 100 E CB 0.951 30.626 29.700 -0.040 0.000 1.276 100 E HN -0.062 nan 8.360 nan 0.000 0.452 101 A N 0.870 123.415 122.820 -0.458 0.000 2.507 101 A HA 0.483 4.803 4.320 0.000 0.000 0.235 101 A C 0.408 177.530 177.584 -0.770 0.000 1.070 101 A CA 0.352 51.709 52.037 -1.134 0.000 0.768 101 A CB 0.114 18.619 19.000 -0.825 0.000 1.011 101 A HN 1.080 nan 8.150 nan 0.000 0.502 102 V N -1.383 118.038 119.914 -0.820 0.000 3.178 102 V HA 0.770 4.890 4.120 0.000 0.000 0.302 102 V C -2.877 173.118 176.094 -0.165 0.000 1.262 102 V CA -1.893 60.128 62.300 -0.465 0.000 1.030 102 V CB 1.587 32.980 31.823 -0.717 0.000 1.074 102 V HN 0.879 nan 8.190 nan 0.000 0.438 103 P HA 0.280 nan 4.420 nan 0.000 0.271 103 P C -0.661 176.694 177.300 0.092 0.000 1.218 103 P CA 0.117 63.220 63.100 0.004 0.000 0.780 103 P CB 0.476 32.154 31.700 -0.036 0.000 0.901 104 D N 2.707 123.122 120.400 0.024 0.000 2.443 104 D HA 0.074 4.714 4.640 0.000 0.000 0.234 104 D C -1.693 174.338 176.300 -0.448 0.000 1.172 104 D CA -0.299 53.558 54.000 -0.238 0.000 0.878 104 D CB -0.545 40.061 40.800 -0.323 0.000 1.204 104 D HN 0.353 nan 8.370 nan 0.000 0.453 105 P HA 0.051 nan 4.420 nan 0.000 0.279 105 P C 0.136 176.874 177.300 -0.937 0.000 1.252 105 P CA -0.398 62.075 63.100 -1.045 0.000 0.811 105 P CB 0.437 30.877 31.700 -2.100 0.000 1.035 106 Y N 0.160 120.115 120.300 -0.576 0.000 2.421 106 Y HA -0.018 4.532 4.550 0.000 0.000 0.292 106 Y C 1.741 177.476 175.900 -0.275 0.000 1.136 106 Y CA 0.281 58.180 58.100 -0.334 0.000 1.255 106 Y CB -1.051 37.327 38.460 -0.138 0.000 0.991 106 Y HN 0.385 nan 8.280 nan 0.000 0.552 107 W N 3.456 124.252 121.300 -0.841 0.000 3.345 107 W HA 0.225 4.885 4.660 0.000 0.000 0.282 107 W C 1.353 177.578 176.519 -0.490 0.000 1.302 107 W CA 0.179 57.168 57.345 -0.595 0.000 1.724 107 W CB -0.475 28.606 29.460 -0.631 0.000 1.104 107 W HN 0.258 nan 8.180 nan 0.000 0.694 108 K N 1.376 121.261 120.400 -0.859 0.000 2.089 108 K HA -0.250 4.070 4.320 0.000 0.000 0.210 108 K C 0.847 177.172 176.600 -0.459 0.000 1.048 108 K CA 2.181 57.783 56.287 -1.142 0.000 0.926 108 K CB -0.673 30.847 32.500 -1.634 0.000 0.714 108 K HN -0.052 nan 8.250 nan 0.000 0.448 109 D N -0.061 120.172 120.400 -0.278 0.000 2.328 109 D HA 0.103 4.743 4.640 0.000 0.000 0.221 109 D C 1.534 177.785 176.300 -0.081 0.000 1.072 109 D CA 0.408 54.338 54.000 -0.118 0.000 0.850 109 D CB 0.234 40.982 40.800 -0.086 0.000 0.922 109 D HN 0.364 nan 8.370 nan 0.000 0.516 110 M N 0.283 119.824 119.600 -0.098 0.000 2.394 110 M HA -0.015 4.466 4.480 0.000 0.000 0.266 110 M C 1.215 177.190 176.300 -0.542 0.000 1.098 110 M CA 0.509 55.696 55.300 -0.187 0.000 1.149 110 M CB 0.503 33.073 32.600 -0.049 0.000 1.369 110 M HN -0.157 nan 8.290 nan 0.000 0.450 111 V N -1.029 118.652 119.914 -0.389 0.000 3.556 111 V HA 0.398 4.518 4.120 0.000 0.000 0.292 111 V C -0.125 175.931 176.094 -0.063 0.000 1.030 111 V CA -1.228 60.810 62.300 -0.437 0.000 1.009 111 V CB 0.465 32.254 31.823 -0.057 0.000 1.242 111 V HN -0.006 nan 8.190 nan 0.000 0.431 112 L N 1.399 122.668 121.223 0.077 0.000 2.322 112 L HA 0.746 5.086 4.340 0.000 0.000 0.279 112 L C 1.195 178.157 176.870 0.154 0.000 1.036 112 L CA 0.904 55.819 54.840 0.125 0.000 0.807 112 L CB 0.390 42.534 42.059 0.141 0.000 1.226 112 L HN 1.198 nan 8.230 nan 0.000 0.433 113 G N 2.365 111.249 108.800 0.140 0.000 2.390 113 G HA2 -0.345 3.615 3.960 0.000 0.000 0.299 113 G HA3 -0.345 3.615 3.960 0.000 0.000 0.299 113 G C 0.096 175.103 174.900 0.178 0.000 1.002 113 G CA 0.195 45.382 45.100 0.146 0.000 0.979 113 G HN 0.491 nan 8.290 nan 0.000 0.513 114 F N 1.293 121.276 119.950 0.056 0.000 2.529 114 F HA 0.571 5.098 4.527 0.000 0.000 0.365 114 F C 0.951 176.771 175.800 0.034 0.000 1.102 114 F CA 0.167 58.188 58.000 0.035 0.000 1.271 114 F CB 0.553 39.512 39.000 -0.068 0.000 1.120 114 F HN 0.663 nan 8.300 nan 0.000 0.579 115 R N 3.248 123.248 120.500 -0.832 0.000 2.690 115 R HA 0.495 4.835 4.340 0.000 0.000 0.269 115 R C -1.884 174.116 176.300 -0.500 0.000 1.037 115 R CA -1.384 54.417 56.100 -0.499 0.000 0.877 115 R CB 0.860 31.066 30.300 -0.158 0.000 1.255 115 R HN 0.393 nan 8.270 nan 0.000 0.467 116 K N 1.423 121.688 120.400 -0.225 0.000 2.185 116 K HA 0.367 4.687 4.320 0.000 0.000 0.271 116 K C -0.219 176.344 176.600 -0.061 0.000 1.013 116 K CA -0.437 55.794 56.287 -0.093 0.000 0.943 116 K CB 0.736 33.215 32.500 -0.034 0.000 0.998 116 K HN 0.400 nan 8.250 nan 0.000 0.468 117 L N 2.113 123.311 121.223 -0.042 0.000 2.439 117 L HA 0.164 4.504 4.340 0.000 0.000 0.269 117 L C 0.892 177.766 176.870 0.007 0.000 1.179 117 L CA -0.203 54.654 54.840 0.029 0.000 0.828 117 L CB 0.470 42.595 42.059 0.111 0.000 1.106 117 L HN 0.802 nan 8.230 nan 0.000 0.467 118 T N -1.144 113.428 114.554 0.029 0.000 2.936 118 T HA 0.345 4.695 4.350 0.000 0.000 0.282 118 T C -1.934 172.793 174.700 0.045 0.000 1.003 118 T CA -1.917 60.199 62.100 0.026 0.000 1.005 118 T CB 1.725 70.598 68.868 0.008 0.000 1.097 118 T HN 0.286 nan 8.240 nan 0.000 0.532 119 P HA -0.142 nan 4.420 nan 0.000 0.215 119 P C 1.684 179.003 177.300 0.031 0.000 1.163 119 P CA 1.367 64.493 63.100 0.043 0.000 0.894 119 P CB 0.036 31.756 31.700 0.034 0.000 0.791 120 R N -0.119 120.390 120.500 0.014 0.000 2.094 120 R HA -0.184 4.156 4.340 0.000 0.000 0.239 120 R C 2.301 178.594 176.300 -0.012 0.000 1.137 120 R CA 1.797 57.894 56.100 -0.004 0.000 0.943 120 R CB -0.905 29.387 30.300 -0.014 0.000 0.850 120 R HN 0.394 nan 8.270 nan 0.000 0.433 121 E N 0.757 120.967 120.200 0.016 0.000 2.153 121 E HA -0.182 4.168 4.350 0.000 0.000 0.194 121 E C 2.079 178.709 176.600 0.050 0.000 0.988 121 E CA 0.925 57.348 56.400 0.038 0.000 0.811 121 E CB -0.177 29.610 29.700 0.144 0.000 0.746 121 E HN 0.338 nan 8.360 nan 0.000 0.466 122 L N 1.054 122.336 121.223 0.099 0.000 2.093 122 L HA -0.170 4.170 4.340 0.000 0.000 0.208 122 L C 1.620 178.530 176.870 0.066 0.000 1.085 122 L CA 1.011 55.947 54.840 0.160 0.000 0.755 122 L CB -0.248 41.899 42.059 0.148 0.000 0.904 122 L HN 0.008 nan 8.230 nan 0.000 0.435 123 D N -0.435 119.963 120.400 -0.005 0.000 2.389 123 D HA -0.183 4.457 4.640 0.000 0.000 0.221 123 D C 2.082 178.294 176.300 -0.146 0.000 0.974 123 D CA 0.998 54.972 54.000 -0.045 0.000 0.923 123 D CB -0.021 40.753 40.800 -0.043 0.000 0.892 123 D HN 0.308 nan 8.370 nan 0.000 0.518 124 M N -1.017 118.396 119.600 -0.311 0.000 2.447 124 M HA 0.045 4.525 4.480 0.000 0.000 0.264 124 M C -0.217 175.608 176.300 -0.791 0.000 1.095 124 M CA 0.646 55.553 55.300 -0.655 0.000 1.125 124 M CB 0.464 32.435 32.600 -1.048 0.000 1.389 124 M HN -0.128 nan 8.290 nan 0.000 0.459 125 F N -0.003 119.940 119.950 -0.012 0.000 2.564 125 F HA 0.326 4.853 4.527 0.000 0.000 0.361 125 F C -1.661 174.200 175.800 0.102 0.000 1.161 125 F CA -2.693 55.338 58.000 0.051 0.000 1.198 125 F CB -0.109 38.919 39.000 0.048 0.000 1.424 125 F HN -0.105 nan 8.300 nan 0.000 0.517 126 P HA -0.213 nan 4.420 nan 0.000 0.217 126 P C 0.598 177.937 177.300 0.065 0.000 1.151 126 P CA 1.644 64.797 63.100 0.088 0.000 0.849 126 P CB 0.457 32.181 31.700 0.039 0.000 0.787 127 D N -1.946 118.484 120.400 0.050 0.000 2.363 127 D HA -0.007 4.633 4.640 0.000 0.000 0.226 127 D C 0.320 176.322 176.300 -0.497 0.000 1.020 127 D CA 0.729 54.599 54.000 -0.216 0.000 0.892 127 D CB -0.213 40.393 40.800 -0.324 0.000 0.900 127 D HN 0.310 nan 8.370 nan 0.000 0.531 128 Y N -0.699 119.657 120.300 0.094 0.000 2.524 128 Y HA 0.415 4.965 4.550 0.000 0.000 0.344 128 Y C 1.415 177.391 175.900 0.127 0.000 1.012 128 Y CA -0.886 57.273 58.100 0.097 0.000 1.068 128 Y CB 1.681 40.175 38.460 0.057 0.000 1.249 128 Y HN -0.397 nan 8.280 nan 0.000 0.468 129 R N 0.646 121.312 120.500 0.277 0.000 2.476 129 R HA 0.183 4.523 4.340 0.000 0.000 0.276 129 R C -1.193 175.307 176.300 0.333 0.000 0.941 129 R CA -0.013 56.233 56.100 0.242 0.000 1.088 129 R CB 0.817 31.219 30.300 0.169 0.000 1.216 129 R HN 0.662 nan 8.270 nan 0.000 0.533 130 Y N -0.651 119.774 120.300 0.208 0.000 2.609 130 Y HA 0.549 5.099 4.550 0.000 0.000 0.336 130 Y C -0.672 175.352 175.900 0.206 0.000 1.129 130 Y CA -0.548 57.668 58.100 0.193 0.000 1.040 130 Y CB 2.399 40.957 38.460 0.163 0.000 1.310 130 Y HN 0.045 nan 8.280 nan 0.000 0.460 131 G N 1.271 109.878 108.800 -0.322 0.000 2.356 131 G HA2 0.390 4.351 3.960 0.000 0.000 0.294 131 G HA3 0.390 4.351 3.960 0.000 0.000 0.294 131 G C -2.432 172.383 174.900 -0.140 0.000 1.423 131 G CA -0.950 44.047 45.100 -0.171 0.000 0.806 131 G HN 0.499 nan 8.290 nan 0.000 0.527 132 W N -0.942 120.400 121.300 0.070 0.000 2.850 132 W HA 0.814 5.474 4.660 0.000 0.000 0.349 132 W C -1.274 175.234 176.519 -0.019 0.000 1.133 132 W CA -1.607 55.696 57.345 -0.069 0.000 1.117 132 W CB 1.772 31.253 29.460 0.035 0.000 1.442 132 W HN 0.481 nan 8.180 nan 0.000 0.575 133 F N 3.299 123.210 119.950 -0.065 0.000 2.574 133 F HA 0.442 4.969 4.527 0.000 0.000 0.313 133 F C -0.695 175.021 175.800 -0.139 0.000 1.130 133 F CA -0.620 57.261 58.000 -0.199 0.000 0.936 133 F CB 1.134 39.946 39.000 -0.314 0.000 1.219 133 F HN 0.372 nan 8.300 nan 0.000 0.445 134 N N 2.576 120.938 118.700 -0.563 0.000 2.859 134 N HA 0.283 5.023 4.740 0.000 0.000 0.250 134 N C -1.956 173.409 175.510 -0.242 0.000 1.341 134 N CA -0.694 52.283 53.050 -0.123 0.000 0.881 134 N CB 2.095 40.762 38.487 0.300 0.000 1.516 134 N HN 0.407 nan 8.380 nan 0.000 0.503 135 T N 0.541 115.097 114.554 0.005 0.000 2.837 135 T HA 0.527 4.877 4.350 0.000 0.000 0.285 135 T C -0.009 174.803 174.700 0.187 0.000 0.984 135 T CA -0.143 61.992 62.100 0.058 0.000 1.049 135 T CB 1.367 70.290 68.868 0.092 0.000 0.947 135 T HN 0.617 nan 8.240 nan 0.000 0.472 136 S N 1.931 117.773 115.700 0.238 0.000 3.605 136 S HA 0.850 5.320 4.470 0.000 0.000 0.301 136 S C -1.694 173.007 174.600 0.167 0.000 1.083 136 S CA -0.675 57.691 58.200 0.275 0.000 1.109 136 S CB 0.456 63.826 63.200 0.283 0.000 1.364 136 S HN 0.542 nan 8.310 nan 0.000 0.758 137 L N 1.455 122.761 121.223 0.138 0.000 2.424 137 L HA 0.636 4.976 4.340 0.000 0.000 0.258 137 L C -1.329 175.544 176.870 0.005 0.000 0.995 137 L CA -0.838 54.006 54.840 0.007 0.000 0.821 137 L CB 1.966 43.940 42.059 -0.142 0.000 1.383 137 L HN 0.479 nan 8.230 nan 0.000 0.410 138 I N 2.938 123.476 120.570 -0.053 0.000 2.354 138 I HA 0.332 4.502 4.170 0.000 0.000 0.292 138 I C -0.409 175.630 176.117 -0.131 0.000 0.989 138 I CA -0.200 61.053 61.300 -0.079 0.000 1.188 138 I CB 1.731 39.690 38.000 -0.069 0.000 1.342 138 I HN 0.459 nan 8.210 nan 0.000 0.457 139 L N 6.123 127.254 121.223 -0.153 0.000 2.581 139 L HA 0.301 4.641 4.340 0.000 0.000 0.241 139 L C 0.379 177.127 176.870 -0.202 0.000 1.265 139 L CA -0.469 54.221 54.840 -0.250 0.000 0.954 139 L CB 0.501 42.358 42.059 -0.338 0.000 1.269 139 L HN 0.657 nan 8.230 nan 0.000 0.475 140 E N 1.186 121.300 120.200 -0.143 0.000 2.562 140 E HA -0.056 4.294 4.350 0.000 0.000 0.241 140 E C 1.475 178.039 176.600 -0.061 0.000 1.136 140 E CA 0.651 56.992 56.400 -0.098 0.000 0.952 140 E CB 0.801 30.455 29.700 -0.077 0.000 0.975 140 E HN 0.695 nan 8.360 nan 0.000 0.494 141 G N 5.384 114.144 108.800 -0.067 0.000 2.503 141 G HA2 -0.344 3.616 3.960 0.000 0.000 0.221 141 G HA3 -0.344 3.616 3.960 0.000 0.000 0.221 141 G C 1.560 176.483 174.900 0.039 0.000 1.131 141 G CA 0.430 45.528 45.100 -0.004 0.000 0.756 141 G HN 0.413 nan 8.290 nan 0.000 0.572 142 R N 0.794 121.284 120.500 -0.016 0.000 2.075 142 R HA -0.008 4.332 4.340 0.000 0.000 0.230 142 R C 2.653 178.969 176.300 0.027 0.000 1.140 142 R CA 1.390 57.476 56.100 -0.023 0.000 0.928 142 R CB -0.693 29.563 30.300 -0.073 0.000 0.834 142 R HN 0.287 nan 8.270 nan 0.000 0.429 143 K N -0.584 119.835 120.400 0.032 0.000 2.063 143 K HA -0.214 4.106 4.320 0.000 0.000 0.208 143 K C 2.138 178.834 176.600 0.160 0.000 1.048 143 K CA 1.437 57.765 56.287 0.069 0.000 0.928 143 K CB -0.529 31.991 32.500 0.033 0.000 0.713 143 K HN 0.220 nan 8.250 nan 0.000 0.442 144 Y N 1.438 121.737 120.300 -0.000 0.000 2.207 144 Y HA -0.208 4.342 4.550 0.000 0.000 0.287 144 Y C 1.989 177.967 175.900 0.130 0.000 1.156 144 Y CA 1.039 59.161 58.100 0.036 0.000 1.182 144 Y CB -0.183 38.245 38.460 -0.054 0.000 0.979 144 Y HN -0.084 nan 8.280 nan 0.000 0.521 145 L N 0.087 121.372 121.223 0.104 0.000 2.072 145 L HA -0.196 4.144 4.340 0.000 0.000 0.205 145 L C 2.345 179.236 176.870 0.034 0.000 1.079 145 L CA 1.715 56.581 54.840 0.044 0.000 0.752 145 L CB -1.064 41.042 42.059 0.080 0.000 0.906 145 L HN 0.266 nan 8.230 nan 0.000 0.436 146 Q N -1.808 118.020 119.800 0.046 0.000 2.119 146 Q HA -0.252 4.089 4.340 0.000 0.000 0.201 146 Q C 2.067 178.069 176.000 0.003 0.000 0.972 146 Q CA 1.524 57.330 55.803 0.005 0.000 0.847 146 Q CB -0.428 28.317 28.738 0.012 0.000 0.903 146 Q HN 0.636 nan 8.270 nan 0.000 0.433 147 W N 1.483 122.722 121.300 -0.103 0.000 2.355 147 W HA -0.169 4.491 4.660 0.000 0.000 0.309 147 W C 1.383 177.814 176.519 -0.146 0.000 1.206 147 W CA 1.127 58.404 57.345 -0.114 0.000 1.284 147 W CB -0.254 29.148 29.460 -0.097 0.000 1.145 147 W HN 0.146 nan 8.180 nan 0.000 0.502 148 L N 1.082 122.265 121.223 -0.066 0.000 2.093 148 L HA -0.226 4.114 4.340 0.000 0.000 0.208 148 L C 2.829 179.631 176.870 -0.114 0.000 1.085 148 L CA 2.060 56.825 54.840 -0.126 0.000 0.755 148 L CB -1.233 40.760 42.059 -0.110 0.000 0.904 148 L HN 0.011 nan 8.230 nan 0.000 0.435 149 T N -3.448 111.053 114.554 -0.089 0.000 2.867 149 T HA -0.178 4.172 4.350 0.000 0.000 0.268 149 T C 1.579 176.099 174.700 -0.300 0.000 1.057 149 T CA 1.158 63.169 62.100 -0.148 0.000 1.136 149 T CB -0.201 68.511 68.868 -0.260 0.000 0.874 149 T HN 0.374 nan 8.240 nan 0.000 0.466 150 E N 0.557 120.568 120.200 -0.315 0.000 2.072 150 E HA 0.003 4.353 4.350 0.000 0.000 0.190 150 E C 2.574 178.957 176.600 -0.361 0.000 0.982 150 E CA 0.574 56.765 56.400 -0.348 0.000 0.803 150 E CB -0.059 29.419 29.700 -0.370 0.000 0.755 150 E HN 0.278 nan 8.360 nan 0.000 0.453 151 R N 0.436 120.674 120.500 -0.438 0.000 2.096 151 R HA -0.073 4.267 4.340 0.000 0.000 0.235 151 R C 2.085 178.239 176.300 -0.243 0.000 1.127 151 R CA 0.752 56.621 56.100 -0.384 0.000 0.968 151 R CB -0.184 29.857 30.300 -0.432 0.000 0.861 151 R HN 0.112 nan 8.270 nan 0.000 0.440 152 L N -0.299 120.824 121.223 -0.167 0.000 2.072 152 L HA -0.057 4.283 4.340 0.000 0.000 0.205 152 L C 1.862 178.671 176.870 -0.100 0.000 1.079 152 L CA 1.820 56.608 54.840 -0.087 0.000 0.752 152 L CB -1.297 40.847 42.059 0.143 0.000 0.906 152 L HN 0.226 nan 8.230 nan 0.000 0.436 153 T N 0.085 114.549 114.554 -0.151 0.000 2.746 153 T HA -0.188 4.162 4.350 0.000 0.000 0.267 153 T C 1.568 176.169 174.700 -0.166 0.000 1.039 153 T CA 1.380 63.370 62.100 -0.183 0.000 1.142 153 T CB -0.127 68.569 68.868 -0.288 0.000 0.866 153 T HN 0.454 nan 8.240 nan 0.000 0.444 154 E N 0.699 120.787 120.200 -0.188 0.000 2.409 154 E HA -0.016 4.334 4.350 0.000 0.000 0.198 154 E C 1.954 178.458 176.600 -0.161 0.000 1.024 154 E CA 0.471 56.773 56.400 -0.163 0.000 0.861 154 E CB -0.047 29.550 29.700 -0.171 0.000 0.788 154 E HN 0.349 nan 8.360 nan 0.000 0.521 155 R N -0.414 119.957 120.500 -0.214 0.000 2.362 155 R HA 0.121 4.461 4.340 0.000 0.000 0.227 155 R C 0.953 177.136 176.300 -0.196 0.000 0.905 155 R CA 0.511 56.428 56.100 -0.304 0.000 1.067 155 R CB 0.869 30.762 30.300 -0.679 0.000 1.078 155 R HN 0.288 nan 8.270 nan 0.000 0.516 156 G N 0.663 109.399 108.800 -0.107 0.000 2.213 156 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 156 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 156 G C 0.221 175.115 174.900 -0.009 0.000 0.991 156 G CA -0.122 44.960 45.100 -0.030 0.000 0.629 156 G HN 0.118 nan 8.290 nan 0.000 0.517 157 V N 2.349 122.245 119.914 -0.030 0.000 2.485 157 V HA 0.288 4.409 4.120 0.000 0.000 0.287 157 V C 0.829 176.977 176.094 0.089 0.000 1.022 157 V CA 0.430 62.736 62.300 0.011 0.000 1.067 157 V CB 0.958 32.778 31.823 -0.004 0.000 0.967 157 V HN 0.345 nan 8.190 nan 0.000 0.479 158 K N 4.694 125.089 120.400 -0.008 0.000 2.143 158 K HA 0.562 4.882 4.320 0.000 0.000 0.272 158 K C -1.014 175.403 176.600 -0.305 0.000 1.001 158 K CA -0.386 55.830 56.287 -0.118 0.000 0.915 158 K CB 1.150 33.541 32.500 -0.182 0.000 1.047 158 K HN 0.381 nan 8.250 nan 0.000 0.458 159 F N 1.967 121.499 119.950 -0.696 0.000 2.450 159 F HA 0.474 5.001 4.527 0.000 0.000 0.332 159 F C -0.421 174.913 175.800 -0.776 0.000 1.093 159 F CA -0.809 56.874 58.000 -0.528 0.000 1.003 159 F CB 0.856 39.643 39.000 -0.356 0.000 1.151 159 F HN 0.283 nan 8.300 nan 0.000 0.474 160 F N 3.387 123.583 119.950 0.410 0.000 2.557 160 F HA 0.327 4.854 4.527 0.000 0.000 0.316 160 F C -0.677 175.395 175.800 0.453 0.000 1.141 160 F CA -0.987 57.254 58.000 0.401 0.000 0.922 160 F CB 1.560 40.862 39.000 0.503 0.000 1.194 160 F HN 0.121 nan 8.300 nan 0.000 0.443 161 L N 5.716 127.259 121.223 0.533 0.000 2.312 161 L HA 0.508 4.848 4.340 0.000 0.000 0.287 161 L C -0.457 176.539 176.870 0.209 0.000 1.091 161 L CA 0.225 55.321 54.840 0.427 0.000 0.846 161 L CB -0.116 42.153 42.059 0.349 0.000 1.219 161 L HN 0.900 nan 8.230 nan 0.000 0.439 162 R N 4.317 124.882 120.500 0.110 0.000 2.536 162 R HA 0.260 4.600 4.340 0.000 0.000 0.269 162 R C -1.393 174.846 176.300 -0.102 0.000 1.113 162 R CA -0.760 55.304 56.100 -0.059 0.000 0.948 162 R CB 1.599 31.758 30.300 -0.236 0.000 1.237 162 R HN 0.569 nan 8.270 nan 0.000 0.441 163 K N 3.875 124.201 120.400 -0.122 0.000 2.276 163 K HA 0.242 4.562 4.320 0.000 0.000 0.285 163 K C -0.780 175.730 176.600 -0.150 0.000 1.062 163 K CA -0.505 55.701 56.287 -0.135 0.000 0.918 163 K CB 1.276 33.694 32.500 -0.137 0.000 1.055 163 K HN 0.349 nan 8.250 nan 0.000 0.477 164 V N 4.802 124.634 119.914 -0.137 0.000 2.470 164 V HA 0.015 4.135 4.120 0.000 0.000 0.276 164 V C 1.055 177.054 176.094 -0.158 0.000 1.040 164 V CA 0.009 62.224 62.300 -0.141 0.000 1.008 164 V CB 1.037 32.805 31.823 -0.092 0.000 0.990 164 V HN 0.911 nan 8.190 nan 0.000 0.477 165 E N 2.789 122.899 120.200 -0.151 0.000 2.140 165 E HA 0.049 4.399 4.350 0.000 0.000 0.191 165 E C 0.677 177.180 176.600 -0.163 0.000 0.973 165 E CA 0.725 57.041 56.400 -0.140 0.000 0.829 165 E CB 0.439 30.072 29.700 -0.112 0.000 0.781 165 E HN 0.889 nan 8.360 nan 0.000 0.466 166 S N -1.985 113.613 115.700 -0.170 0.000 2.570 166 S HA 0.298 4.768 4.470 0.000 0.000 0.270 166 S C -0.001 174.514 174.600 -0.141 0.000 1.149 166 S CA -0.790 57.307 58.200 -0.172 0.000 0.837 166 S CB 0.290 63.447 63.200 -0.071 0.000 1.124 166 S HN -0.033 nan 8.310 nan 0.000 0.465 167 F N 1.260 121.231 119.950 0.035 0.000 2.186 167 F HA 0.095 4.622 4.527 0.000 0.000 0.299 167 F C 2.609 178.319 175.800 -0.149 0.000 1.090 167 F CA 1.498 59.517 58.000 0.032 0.000 1.307 167 F CB -0.463 38.633 39.000 0.161 0.000 1.019 167 F HN 0.924 nan 8.300 nan 0.000 0.489 168 E N 0.733 120.838 120.200 -0.158 0.000 2.038 168 E HA -0.320 4.030 4.350 0.000 0.000 0.195 168 E C 2.264 178.638 176.600 -0.376 0.000 1.000 168 E CA 1.640 57.568 56.400 -0.786 0.000 0.803 168 E CB -0.356 28.917 29.700 -0.711 0.000 0.750 168 E HN 0.527 nan 8.360 nan 0.000 0.448 169 E N -0.072 120.008 120.200 -0.199 0.000 2.169 169 E HA -0.248 4.103 4.350 0.000 0.000 0.202 169 E C 1.989 178.528 176.600 -0.102 0.000 1.016 169 E CA 1.930 58.248 56.400 -0.137 0.000 0.817 169 E CB 0.032 29.663 29.700 -0.115 0.000 0.736 169 E HN 0.254 nan 8.360 nan 0.000 0.462 170 V N 0.662 120.547 119.914 -0.048 0.000 2.446 170 V HA -0.065 4.055 4.120 0.000 0.000 0.244 170 V C 2.449 178.550 176.094 0.012 0.000 1.039 170 V CA 1.286 63.608 62.300 0.038 0.000 1.045 170 V CB -0.391 31.529 31.823 0.162 0.000 0.681 170 V HN 0.441 nan 8.190 nan 0.000 0.459 171 A N 0.319 123.107 122.820 -0.053 0.000 2.024 171 A HA -0.224 4.096 4.320 0.000 0.000 0.220 171 A C 2.325 179.865 177.584 -0.073 0.000 1.164 171 A CA 1.727 53.725 52.037 -0.065 0.000 0.643 171 A CB -0.425 18.477 19.000 -0.164 0.000 0.806 171 A HN 0.538 nan 8.150 nan 0.000 0.451 172 R N -1.194 119.237 120.500 -0.116 0.000 2.210 172 R HA 0.016 4.356 4.340 0.000 0.000 0.203 172 R C 2.164 178.437 176.300 -0.045 0.000 1.010 172 R CA 0.624 56.674 56.100 -0.084 0.000 1.008 172 R CB -0.317 29.916 30.300 -0.111 0.000 0.923 172 R HN 0.488 nan 8.270 nan 0.000 0.469 173 G N 0.453 109.234 108.800 -0.031 0.000 2.559 173 G HA2 -0.002 3.958 3.960 0.000 0.000 0.216 173 G HA3 -0.002 3.958 3.960 0.000 0.000 0.216 173 G C 0.769 175.676 174.900 0.012 0.000 1.126 173 G CA 0.690 45.785 45.100 -0.008 0.000 0.778 173 G HN 0.471 nan 8.290 nan 0.000 0.543 174 G N -1.665 107.143 108.800 0.014 0.000 2.309 174 G HA2 0.330 4.290 3.960 0.000 0.000 0.183 174 G HA3 0.330 4.290 3.960 0.000 0.000 0.183 174 G C -0.051 174.869 174.900 0.033 0.000 1.063 174 G CA -0.075 45.037 45.100 0.019 0.000 0.768 174 G HN 1.304 nan 8.290 nan 0.000 0.490 175 A N -0.120 122.723 122.820 0.038 0.000 2.330 175 A HA 0.743 5.063 4.320 0.000 0.000 0.313 175 A C 0.800 178.408 177.584 0.039 0.000 1.124 175 A CA 0.060 52.123 52.037 0.043 0.000 0.774 175 A CB 0.938 19.974 19.000 0.060 0.000 1.198 175 A HN 0.086 nan 8.150 nan 0.000 0.465 176 D N 1.005 121.426 120.400 0.036 0.000 2.137 176 D HA 0.034 4.674 4.640 0.000 0.000 0.202 176 D C 0.377 176.695 176.300 0.031 0.000 0.970 176 D CA 1.499 55.517 54.000 0.030 0.000 0.837 176 D CB 0.246 41.058 40.800 0.021 0.000 0.981 176 D HN 0.275 nan 8.370 nan 0.000 0.475 177 V N 1.065 121.008 119.914 0.048 0.000 2.823 177 V HA 0.424 4.544 4.120 0.000 0.000 0.312 177 V C -0.327 175.788 176.094 0.035 0.000 1.072 177 V CA -0.742 61.589 62.300 0.052 0.000 0.937 177 V CB 2.813 34.717 31.823 0.135 0.000 1.013 177 V HN -0.082 nan 8.190 nan 0.000 0.430 178 I N 4.685 125.257 120.570 0.003 0.000 2.533 178 I HA 0.482 4.652 4.170 0.000 0.000 0.290 178 I C -1.128 174.970 176.117 -0.031 0.000 1.056 178 I CA -0.579 60.721 61.300 0.002 0.000 1.057 178 I CB 2.153 40.161 38.000 0.014 0.000 1.240 178 I HN 0.295 nan 8.210 nan 0.000 0.423 179 I N 4.798 125.371 120.570 0.004 0.000 2.330 179 I HA 0.227 4.397 4.170 0.000 0.000 0.289 179 I C -0.045 176.129 176.117 0.095 0.000 1.001 179 I CA -0.253 61.053 61.300 0.011 0.000 1.193 179 I CB 1.125 39.117 38.000 -0.012 0.000 1.345 179 I HN 0.667 nan 8.210 nan 0.000 0.461 180 N N 6.145 124.932 118.700 0.146 0.000 2.437 180 N HA 0.217 4.957 4.740 0.000 0.000 0.243 180 N C -0.656 175.065 175.510 0.352 0.000 1.041 180 N CA -0.292 52.957 53.050 0.332 0.000 0.940 180 N CB 0.649 39.463 38.487 0.546 0.000 1.133 180 N HN 0.603 nan 8.380 nan 0.000 0.506 181 C N 2.786 122.240 119.300 0.258 0.000 2.975 181 C HA 0.164 4.625 4.460 0.000 0.000 0.234 181 C C 1.555 176.673 174.990 0.213 0.000 1.666 181 C CA -0.641 58.524 59.018 0.245 0.000 1.534 181 C CB -1.266 26.565 27.740 0.153 0.000 2.642 181 C HN 0.750 nan 8.230 nan 0.000 0.516 182 T N -1.988 112.690 114.554 0.206 0.000 3.169 182 T HA 0.418 4.768 4.350 0.000 0.000 0.250 182 T C 1.417 176.279 174.700 0.271 0.000 1.111 182 T CA 0.781 62.991 62.100 0.183 0.000 1.010 182 T CB 0.208 69.144 68.868 0.114 0.000 0.984 182 T HN 1.008 nan 8.240 nan 0.000 0.537 183 G N 1.395 110.350 108.800 0.258 0.000 2.591 183 G HA2 -0.359 3.601 3.960 0.000 0.000 0.298 183 G HA3 -0.359 3.601 3.960 0.000 0.000 0.298 183 G C 0.884 175.854 174.900 0.116 0.000 1.195 183 G CA 0.272 45.519 45.100 0.245 0.000 0.989 183 G HN 0.703 nan 8.290 nan 0.000 0.551 184 V N 0.830 120.708 119.914 -0.060 0.000 3.041 184 V HA 0.125 4.245 4.120 0.000 0.000 0.260 184 V C 1.748 177.742 176.094 -0.167 0.000 1.105 184 V CA 2.070 64.218 62.300 -0.255 0.000 1.125 184 V CB -0.410 31.049 31.823 -0.608 0.000 0.730 184 V HN 0.587 nan 8.190 nan 0.000 0.479 185 W N -0.749 120.616 121.300 0.109 0.000 3.353 185 W HA 0.355 5.016 4.660 0.000 0.000 0.304 185 W C 2.069 178.556 176.519 -0.054 0.000 1.273 185 W CA 0.270 57.662 57.345 0.078 0.000 1.773 185 W CB -0.556 28.942 29.460 0.062 0.000 1.095 185 W HN 0.421 nan 8.180 nan 0.000 0.676 186 A N 1.342 124.161 122.820 -0.002 0.000 1.873 186 A HA -0.147 4.173 4.320 0.000 0.000 0.218 186 A C 2.389 179.886 177.584 -0.145 0.000 1.193 186 A CA 2.425 54.308 52.037 -0.257 0.000 0.629 186 A CB -1.419 16.963 19.000 -1.030 0.000 0.826 186 A HN 0.278 nan 8.150 nan 0.000 0.447 187 G N -0.589 108.163 108.800 -0.080 0.000 2.562 187 G HA2 -0.234 3.726 3.960 0.000 0.000 0.223 187 G HA3 -0.234 3.726 3.960 0.000 0.000 0.223 187 G C 1.415 176.310 174.900 -0.008 0.000 1.102 187 G CA 1.376 46.472 45.100 -0.006 0.000 0.742 187 G HN 0.411 nan 8.290 nan 0.000 0.587 188 V N 0.568 120.476 119.914 -0.010 0.000 2.594 188 V HA -0.057 4.063 4.120 0.000 0.000 0.253 188 V C 2.393 178.434 176.094 -0.088 0.000 1.069 188 V CA 1.280 63.557 62.300 -0.039 0.000 1.082 188 V CB -0.192 31.619 31.823 -0.020 0.000 0.680 188 V HN 0.423 nan 8.190 nan 0.000 0.469 189 L N -0.632 120.511 121.223 -0.134 0.000 2.640 189 L HA 0.353 4.693 4.340 0.000 0.000 0.230 189 L C 0.636 177.456 176.870 -0.082 0.000 1.123 189 L CA 0.312 54.987 54.840 -0.275 0.000 0.900 189 L CB 0.171 41.821 42.059 -0.681 0.000 1.146 189 L HN 0.417 nan 8.230 nan 0.000 0.484 190 Q N 1.454 121.278 119.800 0.040 0.000 3.087 190 Q HA 0.141 4.481 4.340 0.000 0.000 0.195 190 Q C -2.668 173.386 176.000 0.090 0.000 0.853 190 Q CA -0.939 54.950 55.803 0.143 0.000 1.290 190 Q CB 1.397 30.329 28.738 0.324 0.000 1.614 190 Q HN -0.134 nan 8.270 nan 0.000 0.625 191 P HA -0.066 nan 4.420 nan 0.000 0.263 191 P C -0.777 176.566 177.300 0.071 0.000 1.162 191 P CA 0.683 63.816 63.100 0.055 0.000 0.758 191 P CB 0.545 32.273 31.700 0.047 0.000 0.773 192 D N 3.866 124.311 120.400 0.074 0.000 2.365 192 D HA 0.147 4.787 4.640 0.000 0.000 0.235 192 D C -1.532 174.822 176.300 0.090 0.000 1.368 192 D CA -1.732 52.324 54.000 0.094 0.000 1.001 192 D CB 1.282 42.166 40.800 0.140 0.000 1.364 192 D HN 0.112 nan 8.370 nan 0.000 0.577 193 P HA -0.071 nan 4.420 nan 0.000 0.218 193 P C 1.760 179.105 177.300 0.074 0.000 1.149 193 P CA 0.310 63.451 63.100 0.069 0.000 0.817 193 P CB 0.730 32.462 31.700 0.054 0.000 0.785 194 L N -1.503 119.766 121.223 0.075 0.000 2.353 194 L HA -0.054 4.286 4.340 0.000 0.000 0.220 194 L C 1.327 178.253 176.870 0.092 0.000 1.133 194 L CA 0.218 55.102 54.840 0.074 0.000 0.798 194 L CB -0.461 41.636 42.059 0.064 0.000 0.922 194 L HN 0.070 nan 8.230 nan 0.000 0.445 195 L N 0.721 122.012 121.223 0.113 0.000 2.295 195 L HA 0.361 4.701 4.340 0.000 0.000 0.285 195 L C -0.443 176.487 176.870 0.100 0.000 1.035 195 L CA 0.081 54.995 54.840 0.124 0.000 0.806 195 L CB 1.281 43.444 42.059 0.174 0.000 1.214 195 L HN 0.107 nan 8.230 nan 0.000 0.426 196 Q N 5.078 124.913 119.800 0.059 0.000 2.482 196 Q HA 0.619 4.960 4.340 0.000 0.000 0.286 196 Q C -2.911 173.003 176.000 -0.144 0.000 1.007 196 Q CA -2.060 53.748 55.803 0.007 0.000 0.801 196 Q CB 2.028 30.787 28.738 0.036 0.000 1.455 196 Q HN 0.392 nan 8.270 nan 0.000 0.398 197 P HA 0.170 nan 4.420 nan 0.000 0.281 197 P C -0.443 176.705 177.300 -0.253 0.000 1.249 197 P CA -0.214 62.551 63.100 -0.559 0.000 0.810 197 P CB 1.044 31.913 31.700 -1.386 0.000 1.008 198 G N 2.266 110.965 108.800 -0.168 0.000 4.662 198 G HA2 0.187 4.147 3.960 0.000 0.000 0.328 198 G HA3 0.187 4.147 3.960 0.000 0.000 0.328 198 G C 0.249 174.976 174.900 -0.288 0.000 1.451 198 G CA -0.487 44.520 45.100 -0.155 0.000 1.154 198 G HN 0.483 nan 8.290 nan 0.000 0.547 199 R N 0.669 121.121 120.500 -0.081 0.000 2.619 199 R HA 0.313 4.654 4.340 0.000 0.000 0.268 199 R C 0.251 176.439 176.300 -0.187 0.000 0.990 199 R CA 1.013 57.080 56.100 -0.055 0.000 1.092 199 R CB 0.326 30.698 30.300 0.120 0.000 0.935 199 R HN 0.411 nan 8.270 nan 0.000 0.415 200 G N 2.216 110.877 108.800 -0.233 0.000 2.718 200 G HA2 0.295 4.255 3.960 0.000 0.000 0.295 200 G HA3 0.295 4.255 3.960 0.000 0.000 0.295 200 G C -1.926 172.893 174.900 -0.135 0.000 1.421 200 G CA -0.578 44.419 45.100 -0.173 0.000 0.902 200 G HN 0.585 nan 8.290 nan 0.000 0.501 201 Q N -0.444 119.313 119.800 -0.072 0.000 2.387 201 Q HA 0.797 5.137 4.340 0.000 0.000 0.273 201 Q C -0.914 175.076 176.000 -0.017 0.000 1.089 201 Q CA -1.004 54.777 55.803 -0.037 0.000 0.824 201 Q CB 2.514 31.244 28.738 -0.014 0.000 1.367 201 Q HN 0.764 nan 8.270 nan 0.000 0.443 202 I N -0.461 120.131 120.570 0.035 0.000 2.752 202 I HA 0.528 4.699 4.170 0.000 0.000 0.295 202 I C -1.281 174.900 176.117 0.108 0.000 1.219 202 I CA -1.056 60.282 61.300 0.063 0.000 1.030 202 I CB 1.975 40.039 38.000 0.106 0.000 1.259 202 I HN 0.499 nan 8.210 nan 0.000 0.423 203 I N 4.900 125.525 120.570 0.093 0.000 2.330 203 I HA 0.375 4.546 4.170 0.000 0.000 0.289 203 I C -0.227 175.981 176.117 0.151 0.000 1.001 203 I CA -0.742 60.630 61.300 0.120 0.000 1.193 203 I CB 1.306 39.385 38.000 0.132 0.000 1.345 203 I HN 0.410 nan 8.210 nan 0.000 0.461 204 K N 5.744 126.250 120.400 0.177 0.000 2.276 204 K HA 0.510 4.830 4.320 0.000 0.000 0.285 204 K C -0.577 176.101 176.600 0.129 0.000 1.062 204 K CA -0.278 56.106 56.287 0.161 0.000 0.918 204 K CB 2.037 34.678 32.500 0.235 0.000 1.055 204 K HN 0.316 nan 8.250 nan 0.000 0.477 205 V N 1.524 121.499 119.914 0.102 0.000 3.126 205 V HA 0.222 4.342 4.120 0.000 0.000 0.314 205 V C -1.168 174.942 176.094 0.026 0.000 1.138 205 V CA -0.864 61.496 62.300 0.101 0.000 1.034 205 V CB 2.550 34.480 31.823 0.178 0.000 1.075 205 V HN 0.702 nan 8.190 nan 0.000 0.442 206 D N 2.470 122.880 120.400 0.018 0.000 2.460 206 D HA 0.664 5.304 4.640 0.000 0.000 0.232 206 D C -0.301 175.902 176.300 -0.162 0.000 1.079 206 D CA 0.051 54.027 54.000 -0.040 0.000 0.864 206 D CB 1.177 41.988 40.800 0.019 0.000 1.048 206 D HN 0.743 nan 8.370 nan 0.000 0.523 207 A N 5.202 127.786 122.820 -0.392 0.000 3.370 207 A HA 0.344 4.664 4.320 0.000 0.000 0.295 207 A C -1.740 175.272 177.584 -0.953 0.000 1.030 207 A CA -0.799 50.585 52.037 -1.088 0.000 0.883 207 A CB 0.797 19.170 19.000 -1.046 0.000 1.191 207 A HN 0.460 nan 8.150 nan 0.000 0.507 208 P HA -0.203 nan 4.420 nan 0.000 0.220 208 P C 1.099 178.362 177.300 -0.062 0.000 1.144 208 P CA 1.490 64.496 63.100 -0.157 0.000 0.800 208 P CB -0.265 31.443 31.700 0.014 0.000 0.772 209 W N -0.073 121.250 121.300 0.038 0.000 2.678 209 W HA 0.187 4.847 4.660 0.000 0.000 0.256 209 W C 0.547 177.091 176.519 0.042 0.000 1.280 209 W CA -0.353 57.013 57.345 0.035 0.000 1.345 209 W CB -1.432 28.046 29.460 0.030 0.000 1.118 209 W HN -0.284 nan 8.180 nan 0.000 0.629 210 L N 2.991 124.035 121.223 -0.299 0.000 2.325 210 L HA 0.192 4.532 4.340 0.000 0.000 0.284 210 L C 1.000 177.860 176.870 -0.018 0.000 1.089 210 L CA -0.132 54.639 54.840 -0.114 0.000 0.836 210 L CB 0.777 42.696 42.059 -0.234 0.000 1.184 210 L HN -0.120 nan 8.230 nan 0.000 0.444 211 K N 1.054 121.494 120.400 0.066 0.000 2.308 211 K HA 0.149 4.469 4.320 0.000 0.000 0.197 211 K C 0.255 176.903 176.600 0.080 0.000 1.049 211 K CA 0.407 56.736 56.287 0.070 0.000 0.991 211 K CB 0.282 32.836 32.500 0.089 0.000 0.836 211 K HN 0.438 nan 8.250 nan 0.000 0.500 212 N N 0.347 119.110 118.700 0.104 0.000 2.443 212 N HA 0.243 4.983 4.740 0.000 0.000 0.293 212 N C -0.756 174.818 175.510 0.106 0.000 1.159 212 N CA -0.627 52.469 53.050 0.077 0.000 0.904 212 N CB 1.103 39.693 38.487 0.171 0.000 1.214 212 N HN -0.074 nan 8.380 nan 0.000 0.513 213 F N -0.317 119.678 119.950 0.075 0.000 2.399 213 F HA 0.705 5.232 4.527 0.000 0.000 0.334 213 F C -0.372 175.478 175.800 0.083 0.000 1.097 213 F CA -0.997 57.026 58.000 0.038 0.000 1.076 213 F CB 0.431 39.416 39.000 -0.025 0.000 1.162 213 F HN 0.213 nan 8.300 nan 0.000 0.495 214 I N 5.070 125.818 120.570 0.296 0.000 2.447 214 I HA 0.426 4.596 4.170 0.000 0.000 0.287 214 I C -0.853 175.316 176.117 0.087 0.000 1.023 214 I CA -0.585 60.777 61.300 0.104 0.000 1.083 214 I CB 1.918 39.875 38.000 -0.072 0.000 1.245 214 I HN 0.601 nan 8.210 nan 0.000 0.434 215 I N 5.411 125.979 120.570 -0.003 0.000 2.439 215 I HA 0.272 4.442 4.170 0.000 0.000 0.285 215 I C 0.076 175.896 176.117 -0.495 0.000 1.021 215 I CA -0.453 60.769 61.300 -0.130 0.000 1.091 215 I CB 2.209 40.184 38.000 -0.041 0.000 1.242 215 I HN 0.568 nan 8.210 nan 0.000 0.439 216 T N 1.848 116.106 114.554 -0.493 0.000 2.907 216 T HA 0.495 4.845 4.350 0.000 0.000 0.284 216 T C -0.401 173.963 174.700 -0.560 0.000 1.004 216 T CA -0.629 61.097 62.100 -0.623 0.000 1.063 216 T CB 1.328 69.930 68.868 -0.442 0.000 0.992 216 T HN 0.376 nan 8.240 nan 0.000 0.483 217 H N 1.846 120.786 119.070 -0.216 0.000 2.547 217 H HA 0.403 4.959 4.556 0.000 0.000 0.342 217 H C -1.138 174.253 175.328 0.106 0.000 1.048 217 H CA -0.666 55.339 56.048 -0.072 0.000 1.204 217 H CB 1.992 31.648 29.762 -0.176 0.000 1.493 217 H HN 0.735 nan 8.280 nan 0.000 0.511 218 D N 4.570 125.095 120.400 0.207 0.000 2.460 218 D HA 0.126 4.766 4.640 0.000 0.000 0.268 218 D C 1.221 177.592 176.300 0.118 0.000 1.153 218 D CA -0.411 53.684 54.000 0.157 0.000 0.929 218 D CB 0.157 41.021 40.800 0.107 0.000 1.015 218 D HN 0.482 nan 8.370 nan 0.000 0.502 219 L N 1.568 122.873 121.223 0.136 0.000 2.171 219 L HA -0.243 4.097 4.340 0.000 0.000 0.216 219 L C 1.662 178.546 176.870 0.024 0.000 1.084 219 L CA 1.460 56.343 54.840 0.071 0.000 0.771 219 L CB -0.121 41.970 42.059 0.054 0.000 0.890 219 L HN 0.442 nan 8.230 nan 0.000 0.437 220 E N -0.945 119.272 120.200 0.028 0.000 2.478 220 E HA -0.035 4.315 4.350 0.000 0.000 0.194 220 E C 1.683 178.286 176.600 0.005 0.000 1.045 220 E CA 0.022 56.428 56.400 0.009 0.000 0.868 220 E CB 0.241 29.948 29.700 0.012 0.000 0.885 220 E HN 0.431 nan 8.360 nan 0.000 0.505 221 R N -0.387 120.120 120.500 0.012 0.000 2.397 221 R HA 0.154 4.494 4.340 0.000 0.000 0.241 221 R C 0.886 177.170 176.300 -0.027 0.000 0.914 221 R CA 0.524 56.629 56.100 0.007 0.000 1.071 221 R CB 1.232 31.551 30.300 0.032 0.000 1.116 221 R HN 0.207 nan 8.270 nan 0.000 0.524 222 G N 1.509 110.273 108.800 -0.060 0.000 3.662 222 G HA2 -0.214 3.746 3.960 0.000 0.000 0.251 222 G HA3 -0.214 3.746 3.960 0.000 0.000 0.251 222 G C -0.399 174.371 174.900 -0.217 0.000 1.815 222 G CA -0.195 44.814 45.100 -0.152 0.000 1.373 222 G HN 0.159 nan 8.290 nan 0.000 0.571 223 I N -0.344 120.070 120.570 -0.259 0.000 2.741 223 I HA 0.419 4.589 4.170 0.000 0.000 0.288 223 I C -0.281 175.774 176.117 -0.103 0.000 1.482 223 I CA -0.219 60.858 61.300 -0.372 0.000 1.050 223 I CB 1.250 38.813 38.000 -0.728 0.000 1.388 223 I HN 0.981 nan 8.210 nan 0.000 0.428 224 Y N 4.473 124.922 120.300 0.248 0.000 3.825 224 Y HA -0.234 4.316 4.550 0.000 0.000 0.221 224 Y C 0.864 176.891 175.900 0.212 0.000 1.195 224 Y CA 0.409 58.703 58.100 0.322 0.000 1.699 224 Y CB -2.160 36.605 38.460 0.509 0.000 1.531 224 Y HN 0.572 nan 8.280 nan 0.000 0.640 225 N N -0.084 118.746 118.700 0.217 0.000 2.416 225 N HA 0.279 5.019 4.740 0.000 0.000 0.267 225 N C -0.513 175.047 175.510 0.083 0.000 1.294 225 N CA 0.261 53.393 53.050 0.137 0.000 0.891 225 N CB 0.944 39.495 38.487 0.107 0.000 1.238 225 N HN 0.167 nan 8.380 nan 0.000 0.508 226 S N 0.720 116.467 115.700 0.079 0.000 2.564 226 S HA 0.556 5.027 4.470 0.000 0.000 0.274 226 S C -2.659 171.927 174.600 -0.024 0.000 1.124 226 S CA -0.915 57.309 58.200 0.040 0.000 0.869 226 S CB 3.089 66.316 63.200 0.044 0.000 1.105 226 S HN 0.066 nan 8.310 nan 0.000 0.472 227 P HA 0.343 nan 4.420 nan 0.000 0.272 227 P C -1.613 175.642 177.300 -0.075 0.000 1.240 227 P CA -0.165 62.849 63.100 -0.145 0.000 0.791 227 P CB 0.145 31.782 31.700 -0.105 0.000 0.978 228 Y N -1.609 118.655 120.300 -0.059 0.000 2.519 228 Y HA 0.668 5.218 4.550 0.000 0.000 0.336 228 Y C -1.384 174.485 175.900 -0.052 0.000 1.089 228 Y CA -1.799 56.260 58.100 -0.070 0.000 1.025 228 Y CB 0.463 38.890 38.460 -0.055 0.000 1.318 228 Y HN 0.131 nan 8.280 nan 0.000 0.452 229 I N 4.923 125.627 120.570 0.224 0.000 2.411 229 I HA 0.455 4.625 4.170 0.000 0.000 0.284 229 I C -0.919 175.286 176.117 0.146 0.000 1.012 229 I CA -0.613 60.775 61.300 0.146 0.000 1.119 229 I CB 1.446 39.481 38.000 0.059 0.000 1.261 229 I HN 0.597 nan 8.210 nan 0.000 0.448 230 I N 8.649 129.282 120.570 0.106 0.000 2.437 230 I HA 0.306 4.476 4.170 0.000 0.000 0.279 230 I C -2.236 173.896 176.117 0.025 0.000 1.028 230 I CA -1.967 59.358 61.300 0.042 0.000 1.142 230 I CB 1.535 39.472 38.000 -0.105 0.000 1.266 230 I HN 0.245 nan 8.210 nan 0.000 0.461 231 P HA 0.104 nan 4.420 nan 0.000 0.268 231 P C -0.007 177.286 177.300 -0.011 0.000 1.204 231 P CA 0.270 63.372 63.100 0.003 0.000 0.768 231 P CB 1.388 33.098 31.700 0.015 0.000 0.842 232 G N 1.713 110.495 108.800 -0.030 0.000 2.820 232 G HA2 0.342 4.302 3.960 0.000 0.000 0.291 232 G HA3 0.342 4.302 3.960 0.000 0.000 0.291 232 G C 0.714 175.591 174.900 -0.038 0.000 1.323 232 G CA -0.735 44.341 45.100 -0.040 0.000 1.055 232 G HN 0.291 nan 8.290 nan 0.000 0.520 233 L N -0.339 120.857 121.223 -0.045 0.000 1.978 233 L HA -0.120 4.221 4.340 0.000 0.000 0.218 233 L C 2.404 179.255 176.870 -0.031 0.000 1.075 233 L CA 2.555 57.371 54.840 -0.041 0.000 0.767 233 L CB -0.460 41.572 42.059 -0.046 0.000 0.890 233 L HN 0.814 nan 8.230 nan 0.000 0.434 234 Q N -2.898 116.884 119.800 -0.030 0.000 2.141 234 Q HA 0.659 4.999 4.340 0.000 0.000 0.295 234 Q C -0.474 175.510 176.000 -0.025 0.000 0.870 234 Q CA 0.144 55.932 55.803 -0.024 0.000 1.096 234 Q CB 0.787 29.516 28.738 -0.015 0.000 1.288 234 Q HN 0.182 nan 8.270 nan 0.000 0.418 235 A N 0.069 122.868 122.820 -0.034 0.000 2.583 235 A HA 0.634 4.955 4.320 0.000 0.000 0.292 235 A C -1.481 176.079 177.584 -0.039 0.000 1.045 235 A CA -0.568 51.450 52.037 -0.031 0.000 0.672 235 A CB 1.504 20.498 19.000 -0.009 0.000 1.283 235 A HN 0.122 nan 8.150 nan 0.000 0.419 236 V N 0.799 120.688 119.914 -0.043 0.000 2.581 236 V HA 0.697 4.817 4.120 0.000 0.000 0.303 236 V C 0.080 176.180 176.094 0.010 0.000 1.041 236 V CA -0.441 61.837 62.300 -0.037 0.000 0.907 236 V CB 1.948 33.717 31.823 -0.090 0.000 0.994 236 V HN 0.911 nan 8.190 nan 0.000 0.442 237 T N 5.644 120.216 114.554 0.030 0.000 2.758 237 T HA 0.607 4.957 4.350 0.000 0.000 0.285 237 T C -0.557 174.217 174.700 0.124 0.000 0.981 237 T CA -0.306 61.840 62.100 0.077 0.000 0.965 237 T CB 0.874 69.783 68.868 0.068 0.000 0.927 237 T HN 0.204 nan 8.240 nan 0.000 0.448 238 L N 3.149 124.432 121.223 0.100 0.000 2.309 238 L HA 0.850 5.190 4.340 0.000 0.000 0.282 238 L C 0.759 177.592 176.870 -0.062 0.000 1.036 238 L CA 0.261 55.122 54.840 0.035 0.000 0.806 238 L CB 1.341 43.416 42.059 0.026 0.000 1.220 238 L HN 0.894 nan 8.230 nan 0.000 0.429 239 G N 0.096 108.669 108.800 -0.379 0.000 2.619 239 G HA2 0.583 4.544 3.960 0.000 0.000 0.305 239 G HA3 0.583 4.544 3.960 0.000 0.000 0.305 239 G C -0.520 173.802 174.900 -0.963 0.000 1.330 239 G CA -0.060 44.580 45.100 -0.766 0.000 0.789 239 G HN 0.867 nan 8.290 nan 0.000 0.487 240 G N -0.718 107.640 108.800 -0.737 0.000 2.761 240 G HA2 0.514 4.474 3.960 0.000 0.000 0.230 240 G HA3 0.514 4.474 3.960 0.000 0.000 0.230 240 G C -0.221 174.638 174.900 -0.069 0.000 1.659 240 G CA 0.896 45.788 45.100 -0.346 0.000 0.998 240 G HN 1.869 nan 8.290 nan 0.000 0.506 241 T N -2.119 112.437 114.554 0.002 0.000 2.952 241 T HA 0.740 5.090 4.350 0.000 0.000 0.305 241 T C -1.557 173.241 174.700 0.162 0.000 1.064 241 T CA -1.018 61.131 62.100 0.081 0.000 1.008 241 T CB 2.541 71.423 68.868 0.023 0.000 1.078 241 T HN 0.901 nan 8.240 nan 0.000 0.459 242 F N 2.306 122.301 119.950 0.075 0.000 2.941 242 F HA 0.442 4.969 4.527 0.000 0.000 0.359 242 F C -0.928 174.900 175.800 0.047 0.000 1.231 242 F CA -0.765 57.286 58.000 0.084 0.000 1.089 242 F CB 1.951 41.024 39.000 0.121 0.000 1.407 242 F HN 0.705 nan 8.300 nan 0.000 0.538 243 Q N 5.332 125.291 119.800 0.265 0.000 2.454 243 Q HA 0.459 4.799 4.340 0.000 0.000 0.255 243 Q C -0.517 175.578 176.000 0.158 0.000 1.034 243 Q CA -0.923 54.995 55.803 0.192 0.000 0.736 243 Q CB 2.512 31.315 28.738 0.108 0.000 1.210 243 Q HN 0.480 nan 8.270 nan 0.000 0.500 244 V N 0.025 120.061 119.914 0.204 0.000 2.555 244 V HA 0.712 4.832 4.120 0.000 0.000 0.286 244 V C 0.995 177.113 176.094 0.041 0.000 1.044 244 V CA 1.186 63.559 62.300 0.121 0.000 1.026 244 V CB 0.507 32.422 31.823 0.153 0.000 0.981 244 V HN 0.959 nan 8.190 nan 0.000 0.480 245 G N 3.642 112.416 108.800 -0.043 0.000 2.195 245 G HA2 -0.241 3.719 3.960 0.000 0.000 0.224 245 G HA3 -0.241 3.719 3.960 0.000 0.000 0.224 245 G C 0.221 175.114 174.900 -0.012 0.000 0.990 245 G CA 0.154 45.249 45.100 -0.009 0.000 0.639 245 G HN 1.134 nan 8.290 nan 0.000 0.514 246 N N -0.169 118.492 118.700 -0.066 0.000 2.422 246 N HA 0.406 5.147 4.740 0.000 0.000 0.266 246 N C -0.025 175.414 175.510 -0.118 0.000 1.007 246 N CA -0.575 52.480 53.050 0.009 0.000 0.941 246 N CB 0.628 39.159 38.487 0.073 0.000 1.115 246 N HN 0.277 nan 8.380 nan 0.000 0.492 247 W N 2.087 123.360 121.300 -0.046 0.000 3.102 247 W HA 0.296 4.956 4.660 0.000 0.000 0.401 247 W C 0.292 176.797 176.519 -0.024 0.000 1.070 247 W CA -0.621 56.573 57.345 -0.252 0.000 1.921 247 W CB 0.022 29.325 29.460 -0.261 0.000 1.118 247 W HN 0.482 nan 8.180 nan 0.000 0.647 248 N N 1.824 120.735 118.700 0.352 0.000 2.430 248 N HA -0.039 4.701 4.740 0.000 0.000 0.265 248 N C 1.447 177.262 175.510 0.508 0.000 1.100 248 N CA 0.256 53.514 53.050 0.347 0.000 0.961 248 N CB 0.774 39.393 38.487 0.220 0.000 1.075 248 N HN 0.166 nan 8.380 nan 0.000 0.478 249 E N 4.103 124.603 120.200 0.500 0.000 2.502 249 E HA -0.027 4.323 4.350 0.000 0.000 0.194 249 E C -0.062 176.653 176.600 0.191 0.000 1.062 249 E CA 0.395 57.060 56.400 0.441 0.000 0.867 249 E CB 0.189 30.165 29.700 0.459 0.000 0.888 249 E HN 0.400 nan 8.360 nan 0.000 0.510 250 I N 2.102 122.768 120.570 0.159 0.000 2.577 250 I HA 0.205 4.375 4.170 0.000 0.000 0.305 250 I C 0.395 176.546 176.117 0.058 0.000 0.986 250 I CA -1.214 60.140 61.300 0.090 0.000 1.189 250 I CB 0.803 38.852 38.000 0.080 0.000 1.355 250 I HN -0.110 nan 8.210 nan 0.000 0.476 251 N N 3.925 122.641 118.700 0.026 0.000 2.475 251 N HA 0.001 4.741 4.740 0.000 0.000 0.267 251 N C -0.074 175.450 175.510 0.024 0.000 1.169 251 N CA 0.051 53.109 53.050 0.014 0.000 0.947 251 N CB 0.518 38.997 38.487 -0.013 0.000 1.061 251 N HN 0.501 nan 8.380 nan 0.000 0.466 252 N N 3.340 122.064 118.700 0.039 0.000 2.422 252 N HA 0.100 4.840 4.740 0.000 0.000 0.264 252 N C 1.205 176.746 175.510 0.051 0.000 1.063 252 N CA -0.271 52.806 53.050 0.044 0.000 0.959 252 N CB 0.795 39.315 38.487 0.054 0.000 1.087 252 N HN 0.516 nan 8.380 nan 0.000 0.483 253 I N 2.981 123.567 120.570 0.028 0.000 2.248 253 I HA -0.328 3.842 4.170 0.000 0.000 0.248 253 I C 2.418 178.584 176.117 0.081 0.000 1.107 253 I CA 1.306 62.618 61.300 0.021 0.000 1.373 253 I CB 0.099 38.089 38.000 -0.017 0.000 1.055 253 I HN 0.722 nan 8.210 nan 0.000 0.418 254 Q N 0.466 120.308 119.800 0.071 0.000 2.016 254 Q HA -0.264 4.076 4.340 0.000 0.000 0.200 254 Q C 1.731 177.789 176.000 0.097 0.000 0.978 254 Q CA 1.957 57.807 55.803 0.079 0.000 0.833 254 Q CB -0.023 28.750 28.738 0.059 0.000 0.895 254 Q HN 0.409 nan 8.270 nan 0.000 0.427 255 D N -0.629 119.821 120.400 0.084 0.000 2.228 255 D HA -0.203 4.437 4.640 0.000 0.000 0.203 255 D C 1.670 178.024 176.300 0.089 0.000 0.988 255 D CA 1.476 55.518 54.000 0.071 0.000 0.864 255 D CB -0.276 40.556 40.800 0.054 0.000 0.928 255 D HN 0.470 nan 8.370 nan 0.000 0.469 256 H N 0.453 119.542 119.070 0.031 0.000 2.357 256 H HA -0.017 4.539 4.556 0.000 0.000 0.301 256 H C 1.588 176.978 175.328 0.103 0.000 1.082 256 H CA 1.700 57.775 56.048 0.045 0.000 1.342 256 H CB 0.192 29.956 29.762 0.005 0.000 1.389 256 H HN -0.014 nan 8.280 nan 0.000 0.511 257 N N -0.647 118.171 118.700 0.197 0.000 2.354 257 N HA -0.075 4.665 4.740 0.000 0.000 0.179 257 N C 1.617 177.189 175.510 0.103 0.000 1.021 257 N CA 1.363 54.517 53.050 0.175 0.000 0.887 257 N CB -0.237 38.354 38.487 0.174 0.000 0.974 257 N HN 0.407 nan 8.380 nan 0.000 0.437 258 T N 1.538 116.131 114.554 0.066 0.000 2.821 258 T HA 0.073 4.423 4.350 0.000 0.000 0.267 258 T C 2.097 176.796 174.700 -0.002 0.000 1.046 258 T CA 0.616 62.736 62.100 0.033 0.000 1.139 258 T CB 0.063 68.948 68.868 0.027 0.000 0.871 258 T HN 0.163 nan 8.240 nan 0.000 0.454 259 I N -0.482 120.077 120.570 -0.018 0.000 2.206 259 I HA -0.071 4.099 4.170 0.000 0.000 0.239 259 I C 2.493 178.579 176.117 -0.052 0.000 1.078 259 I CA 0.973 62.234 61.300 -0.065 0.000 1.367 259 I CB -0.313 37.639 38.000 -0.080 0.000 1.078 259 I HN 0.377 nan 8.210 nan 0.000 0.413 260 W N 2.449 123.625 121.300 -0.207 0.000 2.332 260 W HA -0.271 4.389 4.660 0.000 0.000 0.321 260 W C 2.447 178.924 176.519 -0.071 0.000 1.219 260 W CA 2.159 59.403 57.345 -0.170 0.000 1.277 260 W CB -0.276 29.034 29.460 -0.249 0.000 1.161 260 W HN 0.234 nan 8.180 nan 0.000 0.476 261 E N -0.352 119.867 120.200 0.032 0.000 2.070 261 E HA -0.192 4.158 4.350 0.000 0.000 0.197 261 E C 2.300 178.841 176.600 -0.098 0.000 1.004 261 E CA 1.913 58.298 56.400 -0.025 0.000 0.805 261 E CB -0.815 28.921 29.700 0.060 0.000 0.744 261 E HN 0.283 nan 8.360 nan 0.000 0.451 262 G N 0.165 108.921 108.800 -0.075 0.000 2.418 262 G HA2 -0.273 3.688 3.960 0.000 0.000 0.217 262 G HA3 -0.273 3.688 3.960 0.000 0.000 0.217 262 G C 1.674 176.510 174.900 -0.107 0.000 1.158 262 G CA 0.941 46.002 45.100 -0.065 0.000 0.771 262 G HN 0.390 nan 8.290 nan 0.000 0.545 263 C N -0.243 118.942 119.300 -0.191 0.000 2.446 263 C HA 0.056 4.516 4.460 0.000 0.000 0.279 263 C C 2.999 177.836 174.990 -0.256 0.000 1.366 263 C CA 0.231 59.120 59.018 -0.215 0.000 1.763 263 C CB -1.120 26.464 27.740 -0.260 0.000 1.929 263 C HN 0.581 nan 8.230 nan 0.000 0.509 264 C N 0.192 119.279 119.300 -0.355 0.000 2.467 264 C HA -0.040 4.420 4.460 0.000 0.000 0.279 264 C C 2.858 177.773 174.990 -0.125 0.000 1.347 264 C CA 0.753 59.593 59.018 -0.297 0.000 1.748 264 C CB -1.307 26.211 27.740 -0.371 0.000 1.977 264 C HN 0.659 nan 8.230 nan 0.000 0.501 265 R N 0.373 120.821 120.500 -0.087 0.000 2.115 265 R HA -0.031 4.309 4.340 0.000 0.000 0.226 265 R C 2.131 178.444 176.300 0.021 0.000 1.100 265 R CA 1.051 57.139 56.100 -0.020 0.000 0.980 265 R CB -0.304 29.994 30.300 -0.004 0.000 0.875 265 R HN 0.362 nan 8.270 nan 0.000 0.445 266 L N 0.653 121.885 121.223 0.015 0.000 2.068 266 L HA 0.034 4.374 4.340 0.000 0.000 0.204 266 L C -0.011 176.901 176.870 0.070 0.000 1.076 266 L CA 1.635 56.517 54.840 0.071 0.000 0.753 266 L CB -0.339 41.734 42.059 0.022 0.000 0.910 266 L HN 0.174 nan 8.230 nan 0.000 0.439 267 E N -0.496 119.709 120.200 0.008 0.000 2.593 267 E HA 0.274 4.624 4.350 0.000 0.000 0.232 267 E C -1.980 174.622 176.600 0.003 0.000 1.026 267 E CA -2.569 53.848 56.400 0.028 0.000 0.772 267 E CB 1.227 30.948 29.700 0.035 0.000 1.310 267 E HN 0.007 nan 8.360 nan 0.000 0.413 268 P HA -0.219 nan 4.420 nan 0.000 0.217 268 P C 1.116 178.438 177.300 0.038 0.000 1.151 268 P CA 2.107 65.209 63.100 0.004 0.000 0.849 268 P CB 0.073 31.775 31.700 0.003 0.000 0.787 269 T N -3.526 111.082 114.554 0.090 0.000 3.052 269 T HA -0.120 4.230 4.350 0.000 0.000 0.270 269 T C 1.615 176.498 174.700 0.304 0.000 1.147 269 T CA 0.615 62.806 62.100 0.152 0.000 1.089 269 T CB -0.905 68.079 68.868 0.194 0.000 0.875 269 T HN -0.131 nan 8.240 nan 0.000 0.541 270 L N 2.201 123.532 121.223 0.180 0.000 2.191 270 L HA -0.002 4.338 4.340 0.000 0.000 0.212 270 L C 2.601 179.602 176.870 0.218 0.000 1.103 270 L CA 1.863 56.778 54.840 0.125 0.000 0.769 270 L CB -1.245 40.667 42.059 -0.246 0.000 0.908 270 L HN 0.625 nan 8.230 nan 0.000 0.438 271 K N -0.805 119.700 120.400 0.175 0.000 2.293 271 K HA -0.200 4.120 4.320 0.000 0.000 0.204 271 K C 0.357 177.116 176.600 0.265 0.000 1.045 271 K CA 1.858 58.288 56.287 0.240 0.000 0.933 271 K CB -0.190 32.395 32.500 0.143 0.000 0.736 271 K HN 0.247 nan 8.250 nan 0.000 0.463 272 D N 0.470 121.034 120.400 0.274 0.000 2.440 272 D HA 0.183 4.823 4.640 0.000 0.000 0.216 272 D C -0.335 176.196 176.300 0.385 0.000 1.150 272 D CA 0.002 54.159 54.000 0.262 0.000 0.832 272 D CB 0.834 41.723 40.800 0.148 0.000 0.992 272 D HN 0.382 nan 8.370 nan 0.000 0.502 273 A N 0.937 124.014 122.820 0.428 0.000 2.331 273 A HA 0.297 4.617 4.320 0.000 0.000 0.283 273 A C 0.370 178.124 177.584 0.283 0.000 1.142 273 A CA -0.429 51.821 52.037 0.354 0.000 0.812 273 A CB 0.737 19.912 19.000 0.290 0.000 1.074 273 A HN -0.054 nan 8.150 nan 0.000 0.497 274 K N 4.262 124.773 120.400 0.185 0.000 2.266 274 K HA 0.359 4.679 4.320 0.000 0.000 0.274 274 K C -0.541 176.110 176.600 0.085 0.000 1.090 274 K CA -0.321 56.035 56.287 0.115 0.000 0.925 274 K CB 0.033 32.589 32.500 0.092 0.000 1.225 274 K HN 0.710 nan 8.250 nan 0.000 0.458 275 I N 4.080 124.676 120.570 0.044 0.000 2.845 275 I HA -0.183 3.987 4.170 0.000 0.000 0.296 275 I C 0.990 177.122 176.117 0.025 0.000 1.216 275 I CA 0.118 61.431 61.300 0.023 0.000 1.438 275 I CB 0.723 38.669 38.000 -0.089 0.000 1.342 275 I HN 0.483 nan 8.210 nan 0.000 0.577 276 V N 4.287 124.229 119.914 0.048 0.000 3.539 276 V HA 0.381 4.501 4.120 0.000 0.000 0.262 276 V C 0.618 176.745 176.094 0.056 0.000 1.381 276 V CA 0.585 62.915 62.300 0.051 0.000 1.060 276 V CB 0.670 32.533 31.823 0.067 0.000 0.842 276 V HN 0.961 nan 8.190 nan 0.000 0.445 277 G N -0.358 108.478 108.800 0.061 0.000 2.632 277 G HA2 0.633 4.593 3.960 0.000 0.000 0.292 277 G HA3 0.633 4.593 3.960 0.000 0.000 0.292 277 G C -1.965 172.844 174.900 -0.151 0.000 1.465 277 G CA -0.280 44.797 45.100 -0.037 0.000 0.824 277 G HN 0.011 nan 8.290 nan 0.000 0.509 278 E N -0.465 119.383 120.200 -0.588 0.000 2.290 278 E HA 0.653 5.003 4.350 0.000 0.000 0.274 278 E C -1.695 174.424 176.600 -0.802 0.000 0.889 278 E CA -0.670 55.502 56.400 -0.381 0.000 0.760 278 E CB 2.032 31.644 29.700 -0.148 0.000 1.206 278 E HN 0.474 nan 8.360 nan 0.000 0.419 279 Y N 0.324 120.628 120.300 0.007 0.000 2.609 279 Y HA 0.571 5.122 4.550 0.000 0.000 0.342 279 Y C -0.269 175.600 175.900 -0.051 0.000 1.058 279 Y CA -0.800 57.292 58.100 -0.013 0.000 1.055 279 Y CB 2.749 41.198 38.460 -0.019 0.000 1.292 279 Y HN 0.274 nan 8.280 nan 0.000 0.476 280 T N 0.906 115.499 114.554 0.065 0.000 2.921 280 T HA 0.715 5.065 4.350 0.000 0.000 0.297 280 T C -0.442 174.090 174.700 -0.279 0.000 1.013 280 T CA -0.832 61.198 62.100 -0.117 0.000 0.990 280 T CB 1.581 70.368 68.868 -0.136 0.000 1.023 280 T HN 0.971 nan 8.240 nan 0.000 0.447 281 G N 1.220 109.750 108.800 -0.449 0.000 2.694 281 G HA2 0.736 4.697 3.960 0.000 0.000 0.290 281 G HA3 0.736 4.697 3.960 0.000 0.000 0.290 281 G C -1.891 172.499 174.900 -0.849 0.000 1.386 281 G CA -0.704 44.046 45.100 -0.584 0.000 0.872 281 G HN 0.497 nan 8.290 nan 0.000 0.475 282 F N 0.607 120.435 119.950 -0.203 0.000 2.427 282 F HA 0.523 5.050 4.527 0.000 0.000 0.348 282 F C 0.838 176.429 175.800 -0.349 0.000 1.125 282 F CA -0.898 56.885 58.000 -0.362 0.000 0.989 282 F CB 1.836 40.493 39.000 -0.571 0.000 1.165 282 F HN 0.109 nan 8.300 nan 0.000 0.442 283 R N 3.130 123.513 120.500 -0.195 0.000 2.491 283 R HA 0.239 4.579 4.340 0.000 0.000 0.283 283 R C -2.362 173.873 176.300 -0.108 0.000 1.072 283 R CA -1.588 54.416 56.100 -0.160 0.000 1.048 283 R CB 0.154 30.327 30.300 -0.212 0.000 0.983 283 R HN 0.247 nan 8.270 nan 0.000 0.450 284 P HA 0.012 nan 4.420 nan 0.000 0.231 284 P C -0.576 176.747 177.300 0.038 0.000 1.756 284 P CA 0.002 63.095 63.100 -0.013 0.000 0.990 284 P CB 0.070 31.811 31.700 0.068 0.000 1.973 285 V N 2.605 122.555 119.914 0.060 0.000 2.441 285 V HA -0.045 4.075 4.120 0.000 0.000 0.279 285 V C 1.069 177.237 176.094 0.124 0.000 0.990 285 V CA 0.821 63.212 62.300 0.152 0.000 1.116 285 V CB -0.996 30.947 31.823 0.200 0.000 0.977 285 V HN 0.359 nan 8.190 nan 0.000 0.470 286 R N 6.327 126.906 120.500 0.132 0.000 2.604 286 R HA 0.369 4.709 4.340 0.000 0.000 0.281 286 R C -1.703 174.673 176.300 0.126 0.000 1.020 286 R CA -1.617 54.547 56.100 0.106 0.000 0.899 286 R CB 2.658 32.998 30.300 0.067 0.000 1.205 286 R HN 0.391 nan 8.270 nan 0.000 0.450 287 P HA -0.192 nan 4.420 nan 0.000 0.222 287 P C -0.469 176.892 177.300 0.101 0.000 1.142 287 P CA 1.242 64.400 63.100 0.097 0.000 0.788 287 P CB 0.500 32.236 31.700 0.061 0.000 0.767 288 Q N -0.890 118.959 119.800 0.082 0.000 2.352 288 Q HA 0.322 4.662 4.340 0.000 0.000 0.270 288 Q C -1.462 174.555 176.000 0.027 0.000 1.006 288 Q CA -0.693 55.152 55.803 0.071 0.000 0.880 288 Q CB 2.401 31.159 28.738 0.033 0.000 1.392 288 Q HN -0.299 nan 8.270 nan 0.000 0.401 289 V N 3.518 123.468 119.914 0.060 0.000 2.599 289 V HA 0.098 4.218 4.120 0.000 0.000 0.300 289 V C 0.379 176.414 176.094 -0.099 0.000 1.034 289 V CA 0.511 62.762 62.300 -0.081 0.000 1.115 289 V CB 0.767 32.623 31.823 0.056 0.000 0.934 289 V HN 0.638 nan 8.190 nan 0.000 0.485 290 R N 4.517 124.825 120.500 -0.320 0.000 2.280 290 R HA 0.441 4.781 4.340 0.000 0.000 0.326 290 R C -1.215 174.952 176.300 -0.222 0.000 1.080 290 R CA -0.653 55.251 56.100 -0.327 0.000 1.002 290 R CB 0.402 30.311 30.300 -0.653 0.000 1.136 290 R HN 0.542 nan 8.270 nan 0.000 0.509 291 L N 5.416 126.629 121.223 -0.018 0.000 2.401 291 L HA 0.365 4.705 4.340 0.000 0.000 0.263 291 L C -1.120 175.803 176.870 0.090 0.000 1.004 291 L CA -0.035 54.825 54.840 0.033 0.000 0.881 291 L CB 0.942 42.997 42.059 -0.008 0.000 1.219 291 L HN 0.716 nan 8.230 nan 0.000 0.441 292 E N 2.916 123.175 120.200 0.098 0.000 2.423 292 E HA 0.533 4.883 4.350 0.000 0.000 0.280 292 E C -1.215 175.431 176.600 0.077 0.000 1.030 292 E CA -1.178 55.279 56.400 0.095 0.000 0.812 292 E CB 1.465 31.222 29.700 0.095 0.000 1.313 292 E HN 0.336 nan 8.360 nan 0.000 0.456 293 R N 0.247 120.773 120.500 0.045 0.000 2.500 293 R HA 0.346 4.686 4.340 0.000 0.000 0.275 293 R C -0.708 175.598 176.300 0.009 0.000 1.051 293 R CA -0.256 55.844 56.100 0.001 0.000 1.088 293 R CB 1.054 31.352 30.300 -0.003 0.000 1.063 293 R HN 0.668 nan 8.270 nan 0.000 0.511 294 E N 2.437 122.612 120.200 -0.042 0.000 2.646 294 E HA 0.071 4.421 4.350 0.000 0.000 0.336 294 E C -1.349 175.214 176.600 -0.061 0.000 1.027 294 E CA -0.540 55.846 56.400 -0.025 0.000 0.765 294 E CB 0.764 30.479 29.700 0.026 0.000 1.545 294 E HN 0.405 nan 8.360 nan 0.000 0.382 295 Q N 2.168 121.942 119.800 -0.043 0.000 2.349 295 Q HA 0.210 4.550 4.340 0.000 0.000 0.287 295 Q C -0.389 175.579 176.000 -0.054 0.000 1.044 295 Q CA 0.812 56.588 55.803 -0.044 0.000 0.918 295 Q CB 0.616 29.333 28.738 -0.035 0.000 1.242 295 Q HN 0.520 nan 8.270 nan 0.000 0.405 296 L N 3.063 124.262 121.223 -0.041 0.000 2.454 296 L HA 0.408 4.748 4.340 0.000 0.000 0.258 296 L C -0.481 176.350 176.870 -0.065 0.000 1.025 296 L CA -0.462 54.327 54.840 -0.085 0.000 0.901 296 L CB 1.052 43.131 42.059 0.032 0.000 1.210 296 L HN 0.463 nan 8.230 nan 0.000 0.457 297 R N 1.947 122.364 120.500 -0.138 0.000 2.347 297 R HA 0.269 4.609 4.340 0.000 0.000 0.304 297 R C -0.599 175.590 176.300 -0.185 0.000 1.072 297 R CA 0.192 56.250 56.100 -0.070 0.000 0.980 297 R CB 0.764 31.026 30.300 -0.064 0.000 0.986 297 R HN 0.311 nan 8.270 nan 0.000 0.448 298 F N 1.516 121.476 119.950 0.016 0.000 2.739 298 F HA 0.282 4.809 4.527 0.000 0.000 0.345 298 F C 0.571 176.381 175.800 0.017 0.000 1.373 298 F CA -0.315 57.699 58.000 0.023 0.000 1.160 298 F CB 1.273 40.292 39.000 0.032 0.000 1.137 298 F HN 0.811 nan 8.300 nan 0.000 0.524 299 G N 0.928 109.799 108.800 0.120 0.000 3.273 299 G HA2 -0.068 3.892 3.960 0.000 0.000 0.325 299 G HA3 -0.068 3.892 3.960 0.000 0.000 0.325 299 G C 0.693 175.642 174.900 0.082 0.000 0.960 299 G CA 0.436 45.586 45.100 0.084 0.000 0.808 299 G HN 0.992 nan 8.290 nan 0.000 0.387 300 S N 0.545 116.277 115.700 0.053 0.000 2.083 300 S HA -0.369 4.101 4.470 0.000 0.000 0.220 300 S C 2.674 177.308 174.600 0.056 0.000 1.119 300 S CA 2.842 61.069 58.200 0.044 0.000 1.692 300 S CB -1.527 61.696 63.200 0.038 0.000 2.260 300 S HN 2.381 nan 8.310 nan 0.000 0.584 301 S N 1.528 117.282 115.700 0.090 0.000 2.563 301 S HA -0.146 4.324 4.470 0.000 0.000 0.236 301 S C 0.885 175.542 174.600 0.095 0.000 1.085 301 S CA 1.632 59.897 58.200 0.109 0.000 1.341 301 S CB -0.851 62.470 63.200 0.202 0.000 1.186 301 S HN 1.529 nan 8.310 nan 0.000 0.408 302 N N 0.610 119.387 118.700 0.128 0.000 2.623 302 N HA -0.134 4.606 4.740 0.000 0.000 0.271 302 N C -1.428 174.128 175.510 0.077 0.000 1.206 302 N CA 0.502 53.600 53.050 0.080 0.000 0.666 302 N CB -1.094 37.414 38.487 0.035 0.000 0.887 302 N HN 0.359 nan 8.380 nan 0.000 0.554 303 T N 1.805 116.430 114.554 0.118 0.000 2.902 303 T HA 0.359 4.709 4.350 0.000 0.000 0.283 303 T C -0.045 174.671 174.700 0.027 0.000 1.009 303 T CA -0.420 61.727 62.100 0.077 0.000 1.051 303 T CB 1.585 70.519 68.868 0.109 0.000 0.999 303 T HN 0.333 nan 8.240 nan 0.000 0.474 304 E N 1.209 121.404 120.200 -0.007 0.000 2.216 304 E HA 0.533 4.884 4.350 0.000 0.000 0.279 304 E C -1.300 175.247 176.600 -0.088 0.000 0.997 304 E CA -0.445 55.928 56.400 -0.044 0.000 0.817 304 E CB 0.931 30.607 29.700 -0.041 0.000 1.096 304 E HN 0.290 nan 8.360 nan 0.000 0.393 305 V N 5.641 125.455 119.914 -0.166 0.000 2.487 305 V HA 0.434 4.554 4.120 0.000 0.000 0.298 305 V C -0.308 175.587 176.094 -0.332 0.000 1.028 305 V CA -0.659 61.449 62.300 -0.321 0.000 0.860 305 V CB 1.410 32.882 31.823 -0.585 0.000 0.991 305 V HN 0.632 nan 8.190 nan 0.000 0.427 306 I N 4.522 124.930 120.570 -0.270 0.000 2.378 306 I HA 0.462 4.633 4.170 0.000 0.000 0.291 306 I C -0.452 175.564 176.117 -0.169 0.000 0.992 306 I CA -0.622 60.575 61.300 -0.172 0.000 1.154 306 I CB 1.385 39.359 38.000 -0.044 0.000 1.315 306 I HN 0.563 nan 8.210 nan 0.000 0.448 307 H N 4.888 123.993 119.070 0.059 0.000 2.473 307 H HA 0.334 4.890 4.556 0.000 0.000 0.327 307 H C -0.643 174.726 175.328 0.067 0.000 1.105 307 H CA -0.438 55.692 56.048 0.136 0.000 1.280 307 H CB 1.710 31.555 29.762 0.137 0.000 1.450 307 H HN 0.427 nan 8.280 nan 0.000 0.492 308 N N 3.237 122.119 118.700 0.303 0.000 2.751 308 N HA 0.090 4.830 4.740 0.000 0.000 0.234 308 N C -1.752 173.995 175.510 0.396 0.000 1.403 308 N CA -0.444 52.728 53.050 0.202 0.000 0.747 308 N CB 0.235 38.804 38.487 0.137 0.000 1.326 308 N HN 0.538 nan 8.380 nan 0.000 0.532 309 Y N -1.273 119.132 120.300 0.177 0.000 2.744 309 Y HA 0.723 5.273 4.550 0.000 0.000 0.330 309 Y C 0.577 176.388 175.900 -0.150 0.000 1.263 309 Y CA -0.941 57.247 58.100 0.147 0.000 1.065 309 Y CB 0.639 39.201 38.460 0.171 0.000 1.306 309 Y HN 0.220 nan 8.280 nan 0.000 0.459 310 G N 1.202 110.117 108.800 0.191 0.000 2.401 310 G HA2 -0.231 3.730 3.960 0.000 0.000 0.283 310 G HA3 -0.231 3.730 3.960 0.000 0.000 0.283 310 G C -0.717 174.025 174.900 -0.263 0.000 1.117 310 G CA 0.373 45.478 45.100 0.009 0.000 1.051 310 G HN 1.071 nan 8.290 nan 0.000 0.510 311 H N -0.325 118.680 119.070 -0.108 0.000 2.586 311 H HA 0.442 4.998 4.556 0.000 0.000 0.273 311 H C 2.164 176.982 175.328 -0.850 0.000 0.997 311 H CA 0.943 56.719 56.048 -0.453 0.000 1.177 311 H CB 0.513 30.102 29.762 -0.289 0.000 1.471 311 H HN 1.253 nan 8.280 nan 0.000 0.538 312 G N 0.810 109.454 108.800 -0.260 0.000 2.632 312 G HA2 -0.394 3.566 3.960 0.000 0.000 0.322 312 G HA3 -0.394 3.566 3.960 0.000 0.000 0.322 312 G C 1.491 176.333 174.900 -0.097 0.000 1.326 312 G CA 0.286 45.344 45.100 -0.070 0.000 0.986 312 G HN 0.568 nan 8.290 nan 0.000 0.541 313 G N -0.468 108.477 108.800 0.242 0.000 3.234 313 G HA2 0.393 4.353 3.960 0.000 0.000 0.221 313 G HA3 0.393 4.353 3.960 0.000 0.000 0.221 313 G C 0.589 175.538 174.900 0.081 0.000 1.229 313 G CA 1.327 46.589 45.100 0.269 0.000 0.909 313 G HN 1.436 nan 8.290 nan 0.000 0.510 314 Y N -3.717 116.528 120.300 -0.092 0.000 2.712 314 Y HA 0.480 5.030 4.550 0.000 0.000 0.250 314 Y C 1.488 177.337 175.900 -0.085 0.000 1.101 314 Y CA -0.975 57.005 58.100 -0.199 0.000 1.118 314 Y CB -0.076 38.162 38.460 -0.370 0.000 1.203 314 Y HN -0.080 nan 8.280 nan 0.000 0.587 315 G N 1.882 110.612 108.800 -0.117 0.000 2.459 315 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 315 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 315 G C 1.345 176.244 174.900 -0.002 0.000 1.183 315 G CA 1.503 46.554 45.100 -0.081 0.000 0.776 315 G HN 0.446 nan 8.290 nan 0.000 0.552 316 L N 0.368 121.568 121.223 -0.039 0.000 2.083 316 L HA -0.072 4.268 4.340 0.000 0.000 0.209 316 L C 3.114 180.096 176.870 0.187 0.000 1.083 316 L CA 1.528 56.345 54.840 -0.038 0.000 0.752 316 L CB -1.046 40.932 42.059 -0.134 0.000 0.899 316 L HN 0.169 nan 8.230 nan 0.000 0.433 317 T N -0.237 114.314 114.554 -0.004 0.000 2.881 317 T HA -0.146 4.204 4.350 0.000 0.000 0.270 317 T C 1.665 176.414 174.700 0.081 0.000 1.068 317 T CA 1.321 63.255 62.100 -0.276 0.000 1.131 317 T CB 0.044 68.482 68.868 -0.718 0.000 0.871 317 T HN 0.273 nan 8.240 nan 0.000 0.479 318 I N 0.765 121.477 120.570 0.237 0.000 4.147 318 I HA 0.097 4.267 4.170 0.000 0.000 0.329 318 I C 2.119 178.376 176.117 0.233 0.000 1.424 318 I CA -0.196 61.291 61.300 0.311 0.000 1.127 318 I CB 0.139 38.397 38.000 0.431 0.000 1.128 318 I HN 0.303 nan 8.210 nan 0.000 0.417 319 H N 0.573 119.712 119.070 0.116 0.000 2.265 319 H HA -0.320 4.236 4.556 0.000 0.000 0.295 319 H C 1.921 177.285 175.328 0.061 0.000 1.084 319 H CA 1.970 58.039 56.048 0.035 0.000 1.261 319 H CB -1.286 28.536 29.762 0.100 0.000 1.360 319 H HN 0.584 nan 8.280 nan 0.000 0.487 320 W N 2.920 123.670 121.300 -0.915 0.000 2.342 320 W HA -0.109 4.551 4.660 0.000 0.000 0.297 320 W C 2.480 178.808 176.519 -0.318 0.000 1.213 320 W CA 1.975 58.943 57.345 -0.628 0.000 1.251 320 W CB -0.509 28.510 29.460 -0.735 0.000 1.136 320 W HN 0.414 nan 8.180 nan 0.000 0.526 321 G N -0.390 108.315 108.800 -0.158 0.000 2.471 321 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 321 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 321 G C 1.427 175.948 174.900 -0.632 0.000 1.125 321 G CA 1.180 46.190 45.100 -0.150 0.000 0.775 321 G HN 0.331 nan 8.290 nan 0.000 0.548 322 C N 0.353 119.252 119.300 -0.669 0.000 2.505 322 C HA 0.363 4.823 4.460 0.000 0.000 0.279 322 C C 3.462 178.098 174.990 -0.591 0.000 1.316 322 C CA 0.606 59.106 59.018 -0.864 0.000 1.720 322 C CB -0.609 26.836 27.740 -0.492 0.000 2.050 322 C HN 0.544 nan 8.230 nan 0.000 0.493 323 A N 0.281 122.784 122.820 -0.528 0.000 1.933 323 A HA -0.114 4.206 4.320 0.000 0.000 0.218 323 A C 1.913 179.158 177.584 -0.564 0.000 1.175 323 A CA 1.436 53.169 52.037 -0.505 0.000 0.628 323 A CB -0.545 18.106 19.000 -0.581 0.000 0.814 323 A HN 0.448 nan 8.150 nan 0.000 0.444 324 L N -0.455 120.336 121.223 -0.719 0.000 2.191 324 L HA -0.104 4.236 4.340 0.000 0.000 0.212 324 L C 2.294 179.011 176.870 -0.255 0.000 1.103 324 L CA 2.183 56.719 54.840 -0.508 0.000 0.769 324 L CB -0.678 41.108 42.059 -0.455 0.000 0.908 324 L HN 0.523 nan 8.230 nan 0.000 0.438 325 E N -1.114 118.909 120.200 -0.296 0.000 2.076 325 E HA -0.103 4.247 4.350 0.000 0.000 0.190 325 E C 2.222 178.768 176.600 -0.090 0.000 0.979 325 E CA 0.900 57.212 56.400 -0.147 0.000 0.807 325 E CB -0.071 29.465 29.700 -0.274 0.000 0.761 325 E HN 0.198 nan 8.360 nan 0.000 0.454 326 V N 0.919 120.742 119.914 -0.152 0.000 2.343 326 V HA -0.248 3.873 4.120 0.000 0.000 0.247 326 V C 2.342 178.441 176.094 0.007 0.000 1.051 326 V CA 1.781 64.037 62.300 -0.072 0.000 1.036 326 V CB -0.911 30.846 31.823 -0.111 0.000 0.654 326 V HN 0.433 nan 8.190 nan 0.000 0.451 327 A N -0.346 122.460 122.820 -0.023 0.000 2.024 327 A HA -0.268 4.052 4.320 0.000 0.000 0.220 327 A C 2.212 179.964 177.584 0.280 0.000 1.164 327 A CA 2.310 54.423 52.037 0.127 0.000 0.643 327 A CB -0.389 18.637 19.000 0.043 0.000 0.806 327 A HN 0.483 nan 8.150 nan 0.000 0.451 328 K N -0.144 120.347 120.400 0.152 0.000 2.098 328 K HA 0.184 4.504 4.320 0.000 0.000 0.203 328 K C 1.705 178.384 176.600 0.131 0.000 1.051 328 K CA 0.854 57.235 56.287 0.157 0.000 0.957 328 K CB -0.415 32.146 32.500 0.102 0.000 0.738 328 K HN 0.428 nan 8.250 nan 0.000 0.447 329 L N 0.084 121.369 121.223 0.103 0.000 2.131 329 L HA -0.121 4.219 4.340 0.000 0.000 0.210 329 L C 2.183 179.096 176.870 0.072 0.000 1.092 329 L CA 1.193 56.076 54.840 0.071 0.000 0.759 329 L CB -0.490 41.604 42.059 0.059 0.000 0.903 329 L HN 0.178 nan 8.230 nan 0.000 0.435 330 F N 0.979 120.896 119.950 -0.055 0.000 2.325 330 F HA -0.015 4.512 4.527 0.000 0.000 0.299 330 F C 2.151 177.829 175.800 -0.204 0.000 1.090 330 F CA 1.114 59.034 58.000 -0.133 0.000 1.392 330 F CB -0.243 38.664 39.000 -0.155 0.000 1.053 330 F HN -0.055 nan 8.300 nan 0.000 0.521 331 G N 1.007 109.785 108.800 -0.036 0.000 2.404 331 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 331 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 331 G C 1.747 176.548 174.900 -0.166 0.000 1.174 331 G CA 0.573 45.615 45.100 -0.096 0.000 0.780 331 G HN 0.175 nan 8.290 nan 0.000 0.537 332 K N 0.410 120.758 120.400 -0.086 0.000 1.987 332 K HA -0.098 4.222 4.320 0.000 0.000 0.216 332 K C 2.625 179.135 176.600 -0.151 0.000 1.051 332 K CA 1.243 57.481 56.287 -0.081 0.000 0.942 332 K CB -1.208 31.268 32.500 -0.039 0.000 0.722 332 K HN 0.225 nan 8.250 nan 0.000 0.444 333 V N 1.989 121.785 119.914 -0.197 0.000 2.231 333 V HA -0.281 3.839 4.120 0.000 0.000 0.250 333 V C 2.554 178.462 176.094 -0.311 0.000 1.058 333 V CA 1.820 63.978 62.300 -0.236 0.000 1.022 333 V CB -0.564 31.098 31.823 -0.268 0.000 0.640 333 V HN 0.184 nan 8.190 nan 0.000 0.445 334 L N -0.221 120.689 121.223 -0.522 0.000 2.089 334 L HA -0.231 4.110 4.340 0.000 0.000 0.213 334 L C 2.413 179.125 176.870 -0.262 0.000 1.079 334 L CA 2.366 56.904 54.840 -0.503 0.000 0.758 334 L CB -0.755 40.878 42.059 -0.710 0.000 0.891 334 L HN 0.459 nan 8.230 nan 0.000 0.433 335 E N -0.493 119.589 120.200 -0.198 0.000 2.033 335 E HA -0.150 4.200 4.350 0.000 0.000 0.189 335 E C 2.009 178.553 176.600 -0.092 0.000 0.979 335 E CA 1.376 57.709 56.400 -0.112 0.000 0.802 335 E CB -0.098 29.557 29.700 -0.074 0.000 0.763 335 E HN 0.545 nan 8.360 nan 0.000 0.449 336 E N 0.361 120.505 120.200 -0.094 0.000 2.013 336 E HA -0.220 4.131 4.350 0.000 0.000 0.202 336 E C 2.186 178.742 176.600 -0.073 0.000 1.018 336 E CA 1.272 57.629 56.400 -0.071 0.000 0.834 336 E CB -0.313 29.346 29.700 -0.069 0.000 0.770 336 E HN 0.127 nan 8.360 nan 0.000 0.459 337 R N 0.630 121.074 120.500 -0.093 0.000 2.388 337 R HA -0.115 4.225 4.340 0.000 0.000 0.233 337 R C -0.092 176.165 176.300 -0.072 0.000 1.156 337 R CA 0.719 56.770 56.100 -0.082 0.000 1.036 337 R CB -0.749 29.488 30.300 -0.105 0.000 0.847 337 R HN 0.373 nan 8.270 nan 0.000 0.483 338 N N -0.068 118.587 118.700 -0.075 0.000 2.708 338 N HA -0.157 4.583 4.740 0.000 0.000 0.255 338 N C -0.264 175.212 175.510 -0.056 0.000 1.046 338 N CA -0.229 52.786 53.050 -0.058 0.000 0.715 338 N CB -0.273 38.190 38.487 -0.040 0.000 0.895 338 N HN 0.084 nan 8.380 nan 0.000 0.545 339 L N -0.456 120.721 121.223 -0.076 0.000 2.640 339 L HA 0.380 4.720 4.340 0.000 0.000 0.230 339 L C 0.692 177.534 176.870 -0.047 0.000 1.123 339 L CA 0.929 55.732 54.840 -0.063 0.000 0.900 339 L CB -0.455 41.552 42.059 -0.088 0.000 1.146 339 L HN 0.334 nan 8.230 nan 0.000 0.484 340 L N 0.000 121.195 121.223 -0.047 0.000 2.949 340 L HA 0.000 4.340 4.340 0.000 0.000 0.249 340 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 340 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502