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 3jsk_1_K DATA FIRST_RESID 35 DATA SEQUENCE GLSKPLLELM PTLGTDAFTF SPIRESTVSR AMTRRYFADL DAHAETDIVI DATA SEQUENCE VGAGSCGLSA AYVLSTLRPD LRITIVEAGV APGGGAWLGG QLFSAMVMRK DATA SEQUENCE PADVFLDEVG VPYEDEGDYV VVKHAALFTS TVLSKVLQRP NVKLFNATTV DATA SEQUENCE EDLITRKHXX XXXXXXXXXX XXXXXKVRIA GVVTNWTLVS MHHDDQSXMD DATA SEQUENCE PNTINAPVII STTGHDGPFG AFSVKRLVSM KQMERLNGMR GLDMQSAEDA DATA SEQUENCE IVNNTREIVP GLIVGGMELS EIDGANRMGP TFGAMALSGV KAAHEAIRVF DATA SEQUENCE DLRKAQND 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.894 174.900 -0.010 0.000 0.946 35 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 36 L N 0.557 121.773 121.223 -0.012 0.000 2.479 36 L HA 0.559 4.899 4.340 0.000 0.000 0.249 36 L C 1.486 178.349 176.870 -0.011 0.000 1.178 36 L CA -0.677 54.156 54.840 -0.012 0.000 0.811 36 L CB 1.199 43.248 42.059 -0.016 0.000 1.187 36 L HN 0.750 nan 8.230 nan 0.000 0.480 37 S N -0.764 114.930 115.700 -0.010 0.000 2.580 37 S HA 0.149 4.619 4.470 0.000 0.000 0.274 37 S C 0.641 175.235 174.600 -0.010 0.000 1.329 37 S CA -0.622 57.573 58.200 -0.008 0.000 1.036 37 S CB 1.167 64.363 63.200 -0.006 0.000 0.919 37 S HN 0.560 nan 8.310 nan 0.000 0.515 38 K N 1.845 122.241 120.400 -0.008 0.000 2.063 38 K HA -0.042 4.278 4.320 0.000 0.000 0.208 38 K C -0.934 175.661 176.600 -0.009 0.000 1.048 38 K CA 1.558 57.840 56.287 -0.008 0.000 0.928 38 K CB -1.283 31.214 32.500 -0.006 0.000 0.713 38 K HN 0.503 nan 8.250 nan 0.000 0.442 39 P HA -0.191 nan 4.420 nan 0.000 0.215 39 P C 1.322 178.615 177.300 -0.012 0.000 1.157 39 P CA 0.945 64.041 63.100 -0.006 0.000 0.868 39 P CB 0.106 31.806 31.700 -0.001 0.000 0.788 40 L N -1.007 120.207 121.223 -0.015 0.000 2.027 40 L HA -0.110 4.230 4.340 0.000 0.000 0.206 40 L C 2.222 179.072 176.870 -0.033 0.000 1.074 40 L CA 1.696 56.521 54.840 -0.026 0.000 0.745 40 L CB -1.370 40.675 42.059 -0.023 0.000 0.898 40 L HN -0.129 nan 8.230 nan 0.000 0.433 41 L N -0.728 120.480 121.223 -0.025 0.000 2.127 41 L HA -0.244 4.096 4.340 0.000 0.000 0.211 41 L C 2.407 179.261 176.870 -0.027 0.000 1.089 41 L CA 1.413 56.238 54.840 -0.026 0.000 0.757 41 L CB -0.444 41.604 42.059 -0.019 0.000 0.899 41 L HN 0.403 nan 8.230 nan 0.000 0.434 42 E N -0.582 119.604 120.200 -0.022 0.000 2.216 42 E HA -0.188 4.162 4.350 0.000 0.000 0.192 42 E C 1.978 178.562 176.600 -0.026 0.000 0.988 42 E CA 0.515 56.903 56.400 -0.019 0.000 0.834 42 E CB 0.073 29.766 29.700 -0.012 0.000 0.772 42 E HN 0.252 nan 8.360 nan 0.000 0.479 43 L N 0.546 121.746 121.223 -0.037 0.000 2.095 43 L HA -0.062 4.278 4.340 0.000 0.000 0.204 43 L C 2.002 178.815 176.870 -0.095 0.000 1.080 43 L CA 1.462 56.268 54.840 -0.057 0.000 0.759 43 L CB -0.265 41.754 42.059 -0.067 0.000 0.914 43 L HN 0.115 nan 8.230 nan 0.000 0.439 44 M N -0.050 119.496 119.600 -0.092 0.000 2.113 44 M HA -0.230 4.250 4.480 0.000 0.000 0.255 44 M C -0.186 176.060 176.300 -0.090 0.000 1.073 44 M CA 2.603 57.841 55.300 -0.103 0.000 1.091 44 M CB -1.731 30.826 32.600 -0.073 0.000 1.309 44 M HN 0.176 nan 8.290 nan 0.000 0.407 45 P HA -0.103 nan 4.420 nan 0.000 0.221 45 P C 1.128 178.406 177.300 -0.037 0.000 1.145 45 P CA 1.237 64.313 63.100 -0.040 0.000 0.795 45 P CB -0.186 31.499 31.700 -0.026 0.000 0.775 46 T N -0.511 114.017 114.554 -0.045 0.000 2.896 46 T HA 0.036 4.386 4.350 0.000 0.000 0.263 46 T C 0.748 175.431 174.700 -0.029 0.000 1.050 46 T CA 0.362 62.455 62.100 -0.011 0.000 1.140 46 T CB -0.563 68.319 68.868 0.022 0.000 0.877 46 T HN 0.038 nan 8.240 nan 0.000 0.457 47 L N 1.737 122.860 121.223 -0.167 0.000 2.530 47 L HA 0.376 4.716 4.340 0.000 0.000 0.273 47 L C 1.463 178.279 176.870 -0.090 0.000 1.141 47 L CA 0.193 54.881 54.840 -0.253 0.000 0.905 47 L CB -0.154 41.681 42.059 -0.374 0.000 1.202 47 L HN 0.436 nan 8.230 nan 0.000 0.473 48 G N 1.842 110.639 108.800 -0.005 0.000 2.205 48 G HA2 -0.200 3.760 3.960 0.000 0.000 0.180 48 G HA3 -0.200 3.760 3.960 0.000 0.000 0.180 48 G C 0.166 175.089 174.900 0.039 0.000 1.004 48 G CA -0.031 45.079 45.100 0.018 0.000 0.670 48 G HN 0.732 nan 8.290 nan 0.000 0.496 49 T N -2.424 112.167 114.554 0.062 0.000 2.908 49 T HA 0.589 4.939 4.350 0.000 0.000 0.290 49 T C 0.437 175.179 174.700 0.069 0.000 1.034 49 T CA 0.105 62.237 62.100 0.053 0.000 1.010 49 T CB 2.054 70.945 68.868 0.039 0.000 1.068 49 T HN -0.163 nan 8.240 nan 0.000 0.481 50 D N 0.917 121.341 120.400 0.040 0.000 2.403 50 D HA 0.018 4.658 4.640 0.000 0.000 0.227 50 D C 1.925 178.232 176.300 0.012 0.000 0.995 50 D CA 0.914 54.928 54.000 0.024 0.000 0.928 50 D CB -0.228 40.579 40.800 0.011 0.000 0.887 50 D HN 0.738 nan 8.370 nan 0.000 0.529 51 A N 0.460 123.299 122.820 0.032 0.000 1.930 51 A HA -0.048 4.272 4.320 0.000 0.000 0.215 51 A C 0.914 178.511 177.584 0.022 0.000 1.176 51 A CA -0.047 52.004 52.037 0.022 0.000 0.632 51 A CB -0.341 18.680 19.000 0.034 0.000 0.819 51 A HN 0.179 nan 8.150 nan 0.000 0.445 52 F N 1.188 121.097 119.950 -0.068 0.000 2.495 52 F HA 0.495 5.022 4.527 0.000 0.000 0.365 52 F C 0.237 175.967 175.800 -0.117 0.000 1.090 52 F CA 0.727 58.658 58.000 -0.115 0.000 1.235 52 F CB 0.648 39.566 39.000 -0.137 0.000 1.119 52 F HN 0.015 nan 8.300 nan 0.000 0.562 53 T N 6.319 120.081 114.554 -1.321 0.000 3.012 53 T HA 0.430 4.780 4.350 0.000 0.000 0.330 53 T C -1.108 173.017 174.700 -0.959 0.000 1.321 53 T CA -0.554 60.932 62.100 -1.023 0.000 1.067 53 T CB 0.257 68.889 68.868 -0.393 0.000 1.235 53 T HN 0.361 nan 8.240 nan 0.000 0.479 54 F N 2.221 121.832 119.950 -0.565 0.000 2.371 54 F HA 0.521 5.048 4.527 0.000 0.000 0.329 54 F C 1.570 177.278 175.800 -0.154 0.000 1.107 54 F CA -0.221 57.623 58.000 -0.260 0.000 1.137 54 F CB 1.191 40.121 39.000 -0.117 0.000 1.214 54 F HN 0.477 nan 8.300 nan 0.000 0.536 55 S N 1.891 117.680 115.700 0.147 0.000 2.580 55 S HA 0.152 4.622 4.470 0.000 0.000 0.266 55 S C -2.109 172.523 174.600 0.055 0.000 1.354 55 S CA -0.974 57.266 58.200 0.067 0.000 1.008 55 S CB -0.068 63.174 63.200 0.070 0.000 0.898 55 S HN 0.306 nan 8.310 nan 0.000 0.555 56 P HA 0.481 nan 4.420 nan 0.000 0.270 56 P C -0.801 176.504 177.300 0.007 0.000 1.227 56 P CA -0.226 62.881 63.100 0.011 0.000 0.788 56 P CB 0.335 32.037 31.700 0.004 0.000 0.926 57 I N -0.374 120.193 120.570 -0.004 0.000 2.763 57 I HA 0.436 4.606 4.170 0.000 0.000 0.292 57 I C -1.656 174.452 176.117 -0.015 0.000 1.610 57 I CA -0.717 60.576 61.300 -0.012 0.000 1.002 57 I CB 2.107 40.091 38.000 -0.026 0.000 1.416 57 I HN 0.175 nan 8.210 nan 0.000 0.479 58 R N 3.737 124.228 120.500 -0.014 0.000 2.534 58 R HA 0.626 4.966 4.340 0.000 0.000 0.301 58 R C 0.348 176.638 176.300 -0.017 0.000 0.961 58 R CA -0.222 55.869 56.100 -0.014 0.000 0.871 58 R CB 1.520 31.815 30.300 -0.009 0.000 1.170 58 R HN 0.641 nan 8.270 nan 0.000 0.446 59 E N 0.941 121.128 120.200 -0.021 0.000 2.097 59 E HA -0.236 4.114 4.350 0.000 0.000 0.196 59 E C 1.342 177.932 176.600 -0.018 0.000 1.000 59 E CA 2.457 58.843 56.400 -0.024 0.000 0.804 59 E CB -0.065 29.620 29.700 -0.026 0.000 0.740 59 E HN 0.787 nan 8.360 nan 0.000 0.454 60 S N -0.360 115.332 115.700 -0.013 0.000 2.419 60 S HA -0.211 4.259 4.470 0.000 0.000 0.235 60 S C 1.988 176.587 174.600 -0.002 0.000 1.019 60 S CA 1.588 59.784 58.200 -0.007 0.000 0.982 60 S CB -0.764 62.433 63.200 -0.005 0.000 0.789 60 S HN 0.198 nan 8.310 nan 0.000 0.490 61 T N 2.351 116.903 114.554 -0.003 0.000 2.737 61 T HA -0.018 4.332 4.350 0.000 0.000 0.265 61 T C 1.927 176.629 174.700 0.003 0.000 1.038 61 T CA 1.452 63.553 62.100 0.002 0.000 1.144 61 T CB -0.596 68.272 68.868 -0.000 0.000 0.866 61 T HN 0.329 nan 8.240 nan 0.000 0.434 62 V N 1.341 121.251 119.914 -0.007 0.000 2.343 62 V HA -0.163 3.957 4.120 0.000 0.000 0.247 62 V C 2.720 178.812 176.094 -0.002 0.000 1.051 62 V CA 1.924 64.219 62.300 -0.009 0.000 1.036 62 V CB -0.870 30.938 31.823 -0.025 0.000 0.654 62 V HN 0.503 nan 8.190 nan 0.000 0.451 63 S N -0.170 115.527 115.700 -0.005 0.000 2.348 63 S HA -0.226 4.244 4.470 0.000 0.000 0.221 63 S C 2.209 176.821 174.600 0.020 0.000 1.033 63 S CA 1.725 59.925 58.200 -0.001 0.000 1.010 63 S CB -0.238 62.958 63.200 -0.007 0.000 0.891 63 S HN 0.554 nan 8.310 nan 0.000 0.442 64 R N 0.655 121.169 120.500 0.023 0.000 2.096 64 R HA 0.002 4.342 4.340 0.000 0.000 0.235 64 R C 2.640 178.973 176.300 0.055 0.000 1.127 64 R CA 1.237 57.361 56.100 0.038 0.000 0.968 64 R CB -0.608 29.710 30.300 0.029 0.000 0.861 64 R HN 0.517 nan 8.270 nan 0.000 0.440 65 A N 0.941 123.787 122.820 0.043 0.000 1.908 65 A HA -0.203 4.117 4.320 0.000 0.000 0.218 65 A C 2.131 179.757 177.584 0.070 0.000 1.181 65 A CA 1.605 53.672 52.037 0.050 0.000 0.627 65 A CB -0.368 18.651 19.000 0.033 0.000 0.818 65 A HN 0.204 nan 8.150 nan 0.000 0.445 66 M N -0.660 118.978 119.600 0.064 0.000 2.216 66 M HA -0.073 4.407 4.480 0.000 0.000 0.264 66 M C 2.480 178.866 176.300 0.144 0.000 1.080 66 M CA 1.776 57.127 55.300 0.085 0.000 1.153 66 M CB -0.796 31.825 32.600 0.035 0.000 1.356 66 M HN 0.637 nan 8.290 nan 0.000 0.432 67 T N -0.774 113.855 114.554 0.124 0.000 2.708 67 T HA -0.179 4.171 4.350 0.000 0.000 0.266 67 T C 1.904 176.756 174.700 0.253 0.000 1.037 67 T CA 1.386 63.595 62.100 0.181 0.000 1.146 67 T CB -0.518 68.421 68.868 0.118 0.000 0.865 67 T HN 0.315 nan 8.240 nan 0.000 0.435 68 R N 1.010 121.627 120.500 0.195 0.000 2.096 68 R HA -0.059 4.281 4.340 0.000 0.000 0.240 68 R C 2.910 179.361 176.300 0.252 0.000 1.139 68 R CA 1.562 57.796 56.100 0.224 0.000 0.952 68 R CB -0.157 30.232 30.300 0.147 0.000 0.854 68 R HN 0.437 nan 8.270 nan 0.000 0.436 69 R N -1.411 119.208 120.500 0.198 0.000 2.092 69 R HA -0.154 4.186 4.340 0.000 0.000 0.231 69 R C 2.152 178.568 176.300 0.193 0.000 1.119 69 R CA 1.441 57.638 56.100 0.161 0.000 0.970 69 R CB -0.384 29.995 30.300 0.132 0.000 0.864 69 R HN 0.300 nan 8.270 nan 0.000 0.440 70 Y N 0.641 121.032 120.300 0.150 0.000 2.133 70 Y HA -0.250 4.300 4.550 0.000 0.000 0.287 70 Y C 2.071 178.095 175.900 0.207 0.000 1.134 70 Y CA 1.551 59.764 58.100 0.189 0.000 1.133 70 Y CB -0.491 38.102 38.460 0.222 0.000 0.987 70 Y HN 0.015 nan 8.280 nan 0.000 0.502 71 F N 0.375 120.464 119.950 0.230 0.000 2.154 71 F HA -0.233 4.294 4.527 0.000 0.000 0.301 71 F C 2.172 178.018 175.800 0.076 0.000 1.087 71 F CA 1.613 59.695 58.000 0.137 0.000 1.274 71 F CB -0.620 38.456 39.000 0.127 0.000 1.009 71 F HN 0.035 nan 8.300 nan 0.000 0.485 72 A N 0.548 123.194 122.820 -0.289 0.000 1.883 72 A HA -0.240 4.080 4.320 0.000 0.000 0.217 72 A C 1.994 179.409 177.584 -0.281 0.000 1.186 72 A CA 2.125 53.934 52.037 -0.380 0.000 0.624 72 A CB -1.110 17.838 19.000 -0.086 0.000 0.822 72 A HN 0.530 nan 8.150 nan 0.000 0.444 73 D N -0.511 119.805 120.400 -0.140 0.000 2.178 73 D HA -0.084 4.556 4.640 0.000 0.000 0.202 73 D C 1.765 178.130 176.300 0.108 0.000 0.974 73 D CA 0.805 54.809 54.000 0.007 0.000 0.841 73 D CB -0.208 40.511 40.800 -0.135 0.000 0.953 73 D HN 0.260 nan 8.370 nan 0.000 0.478 74 L N 1.287 122.448 121.223 -0.103 0.000 2.056 74 L HA -0.114 4.226 4.340 0.000 0.000 0.207 74 L C 2.040 178.833 176.870 -0.128 0.000 1.078 74 L CA 1.435 56.211 54.840 -0.107 0.000 0.749 74 L CB -0.840 41.171 42.059 -0.080 0.000 0.901 74 L HN -0.039 nan 8.230 nan 0.000 0.433 75 D N -0.436 119.764 120.400 -0.333 0.000 2.087 75 D HA -0.188 4.452 4.640 0.000 0.000 0.192 75 D C 2.095 178.297 176.300 -0.164 0.000 0.993 75 D CA 1.597 55.416 54.000 -0.303 0.000 0.828 75 D CB 0.260 40.698 40.800 -0.604 0.000 0.968 75 D HN 0.248 nan 8.370 nan 0.000 0.448 76 A N 0.392 123.105 122.820 -0.178 0.000 1.908 76 A HA -0.194 4.126 4.320 0.000 0.000 0.218 76 A C 2.045 179.502 177.584 -0.213 0.000 1.181 76 A CA 1.506 53.429 52.037 -0.190 0.000 0.627 76 A CB -0.853 18.003 19.000 -0.240 0.000 0.818 76 A HN 0.455 nan 8.150 nan 0.000 0.445 77 H N -1.085 117.976 119.070 -0.015 0.000 2.548 77 H HA 0.280 4.836 4.556 0.000 0.000 0.265 77 H C 2.296 177.618 175.328 -0.009 0.000 0.969 77 H CA 0.625 56.696 56.048 0.038 0.000 1.155 77 H CB -0.056 29.828 29.762 0.203 0.000 1.394 77 H HN 0.566 nan 8.280 nan 0.000 0.570 78 A N 1.178 124.019 122.820 0.036 0.000 1.986 78 A HA -0.174 4.146 4.320 0.000 0.000 0.220 78 A C 1.033 178.617 177.584 -0.001 0.000 1.171 78 A CA 1.333 53.362 52.037 -0.012 0.000 0.640 78 A CB -0.025 18.959 19.000 -0.026 0.000 0.811 78 A HN 0.262 nan 8.150 nan 0.000 0.451 79 E N -1.017 119.183 120.200 -0.001 0.000 2.235 79 E HA 0.516 4.866 4.350 0.000 0.000 0.252 79 E C -0.367 176.233 176.600 0.001 0.000 0.886 79 E CA -0.066 56.335 56.400 0.002 0.000 0.767 79 E CB 1.145 30.839 29.700 -0.009 0.000 1.205 79 E HN 0.216 nan 8.360 nan 0.000 0.421 80 T N 1.633 116.210 114.554 0.038 0.000 2.693 80 T HA 0.347 4.697 4.350 0.000 0.000 0.278 80 T C -0.058 174.701 174.700 0.100 0.000 0.994 80 T CA -0.402 61.726 62.100 0.047 0.000 1.033 80 T CB 0.983 69.922 68.868 0.117 0.000 1.342 80 T HN 0.316 nan 8.240 nan 0.000 0.538 81 D N -0.001 120.470 120.400 0.118 0.000 2.320 81 D HA 0.295 4.935 4.640 0.000 0.000 0.228 81 D C 0.329 176.784 176.300 0.257 0.000 0.978 81 D CA 0.889 55.035 54.000 0.244 0.000 0.905 81 D CB 0.362 41.203 40.800 0.068 0.000 1.051 81 D HN 0.459 nan 8.370 nan 0.000 0.471 82 I N 1.349 121.987 120.570 0.113 0.000 2.498 82 I HA 0.222 4.392 4.170 0.000 0.000 0.290 82 I C -0.730 175.441 176.117 0.091 0.000 1.032 82 I CA -0.769 60.592 61.300 0.101 0.000 1.073 82 I CB 2.984 40.997 38.000 0.023 0.000 1.251 82 I HN -0.332 nan 8.210 nan 0.000 0.426 83 V N 7.040 127.009 119.914 0.092 0.000 2.483 83 V HA 0.460 4.580 4.120 0.000 0.000 0.295 83 V C -0.023 176.112 176.094 0.067 0.000 1.035 83 V CA -0.456 61.893 62.300 0.082 0.000 0.896 83 V CB 2.064 33.930 31.823 0.072 0.000 0.986 83 V HN 0.475 nan 8.190 nan 0.000 0.447 84 I N 4.919 125.525 120.570 0.061 0.000 2.390 84 I HA 0.338 4.508 4.170 0.000 0.000 0.283 84 I C -0.600 175.547 176.117 0.050 0.000 1.016 84 I CA -0.600 60.733 61.300 0.054 0.000 1.151 84 I CB 1.873 39.902 38.000 0.048 0.000 1.293 84 I HN 0.285 nan 8.210 nan 0.000 0.458 85 V N 5.618 125.562 119.914 0.049 0.000 2.368 85 V HA 0.676 4.796 4.120 0.000 0.000 0.266 85 V C 0.591 176.712 176.094 0.045 0.000 1.045 85 V CA -0.303 62.018 62.300 0.036 0.000 0.899 85 V CB 0.722 32.562 31.823 0.028 0.000 1.006 85 V HN 1.037 nan 8.190 nan 0.000 0.470 86 G N 4.271 113.096 108.800 0.041 0.000 3.017 86 G HA2 0.203 4.163 3.960 0.000 0.000 0.680 86 G HA3 0.203 4.163 3.960 0.000 0.000 0.680 86 G C -0.085 174.843 174.900 0.047 0.000 1.179 86 G CA -0.363 44.764 45.100 0.046 0.000 1.142 86 G HN 1.388 nan 8.290 nan 0.000 0.489 87 A N 1.453 124.302 122.820 0.050 0.000 3.117 87 A HA 0.717 5.037 4.320 0.000 0.000 0.255 87 A C 1.424 179.026 177.584 0.029 0.000 1.583 87 A CA 1.151 53.214 52.037 0.043 0.000 1.234 87 A CB -0.302 18.729 19.000 0.053 0.000 1.076 87 A HN 1.915 nan 8.150 nan 0.000 0.653 88 G N -0.526 108.294 108.800 0.033 0.000 2.583 88 G HA2 0.384 4.344 3.960 0.000 0.000 0.280 88 G HA3 0.384 4.344 3.960 0.000 0.000 0.280 88 G C 1.297 176.223 174.900 0.044 0.000 1.376 88 G CA 0.412 45.527 45.100 0.025 0.000 1.043 88 G HN 0.681 nan 8.290 nan 0.000 0.538 89 S N -1.391 114.366 115.700 0.095 0.000 2.353 89 S HA -0.261 4.209 4.470 0.000 0.000 0.222 89 S C 2.385 177.075 174.600 0.149 0.000 1.035 89 S CA 1.795 60.115 58.200 0.200 0.000 1.025 89 S CB -1.156 62.217 63.200 0.288 0.000 0.902 89 S HN 0.651 nan 8.310 nan 0.000 0.440 90 C N 2.377 121.732 119.300 0.092 0.000 2.442 90 C HA 0.127 4.587 4.460 0.000 0.000 0.279 90 C C 3.099 178.120 174.990 0.052 0.000 1.237 90 C CA 0.953 59.999 59.018 0.047 0.000 1.722 90 C CB -1.874 25.886 27.740 0.033 0.000 2.056 90 C HN 0.695 nan 8.230 nan 0.000 0.469 91 G N 0.466 109.299 108.800 0.055 0.000 2.491 91 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 91 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 91 G C 1.626 176.566 174.900 0.065 0.000 1.180 91 G CA 1.220 46.353 45.100 0.055 0.000 0.774 91 G HN 0.607 nan 8.290 nan 0.000 0.562 92 L N 0.491 121.751 121.223 0.062 0.000 2.012 92 L HA -0.125 4.215 4.340 0.000 0.000 0.210 92 L C 3.250 180.202 176.870 0.136 0.000 1.073 92 L CA 1.403 56.281 54.840 0.062 0.000 0.748 92 L CB -0.484 41.572 42.059 -0.005 0.000 0.891 92 L HN 0.204 nan 8.230 nan 0.000 0.431 93 S N -0.284 115.510 115.700 0.158 0.000 2.370 93 S HA -0.210 4.260 4.470 0.000 0.000 0.226 93 S C 2.154 176.896 174.600 0.238 0.000 1.033 93 S CA 1.310 59.655 58.200 0.242 0.000 1.011 93 S CB -0.311 62.867 63.200 -0.036 0.000 0.852 93 S HN 0.517 nan 8.310 nan 0.000 0.457 94 A N 1.401 124.295 122.820 0.124 0.000 1.902 94 A HA 0.085 4.405 4.320 0.000 0.000 0.217 94 A C 2.341 179.991 177.584 0.110 0.000 1.181 94 A CA 1.751 53.850 52.037 0.104 0.000 0.623 94 A CB -1.047 17.993 19.000 0.067 0.000 0.818 94 A HN 0.525 nan 8.150 nan 0.000 0.443 95 A N -1.500 121.385 122.820 0.109 0.000 1.933 95 A HA -0.092 4.228 4.320 0.000 0.000 0.218 95 A C 2.130 179.767 177.584 0.088 0.000 1.175 95 A CA 1.660 53.744 52.037 0.078 0.000 0.628 95 A CB -0.783 18.258 19.000 0.068 0.000 0.814 95 A HN 0.752 nan 8.150 nan 0.000 0.444 96 Y N 0.676 121.019 120.300 0.072 0.000 2.114 96 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 96 Y C 2.317 178.266 175.900 0.082 0.000 1.143 96 Y CA 2.043 60.187 58.100 0.074 0.000 1.135 96 Y CB -0.451 38.083 38.460 0.122 0.000 0.980 96 Y HN 0.060 nan 8.280 nan 0.000 0.499 97 V N 0.195 120.138 119.914 0.048 0.000 2.261 97 V HA -0.286 3.834 4.120 0.000 0.000 0.246 97 V C 2.392 178.431 176.094 -0.092 0.000 1.047 97 V CA 1.774 64.060 62.300 -0.023 0.000 1.015 97 V CB -1.117 30.816 31.823 0.183 0.000 0.642 97 V HN 0.474 nan 8.190 nan 0.000 0.446 98 L N 1.263 122.466 121.223 -0.032 0.000 1.971 98 L HA -0.229 4.111 4.340 0.000 0.000 0.215 98 L C 2.782 179.589 176.870 -0.105 0.000 1.072 98 L CA 2.772 57.579 54.840 -0.054 0.000 0.758 98 L CB -0.879 41.161 42.059 -0.031 0.000 0.889 98 L HN 0.546 nan 8.230 nan 0.000 0.433 99 S N -2.995 112.634 115.700 -0.118 0.000 2.399 99 S HA -0.180 4.290 4.470 0.000 0.000 0.231 99 S C 1.821 176.319 174.600 -0.170 0.000 1.022 99 S CA 1.583 59.706 58.200 -0.129 0.000 0.983 99 S CB -1.032 62.106 63.200 -0.103 0.000 0.803 99 S HN 0.556 nan 8.310 nan 0.000 0.480 100 T N 2.002 116.398 114.554 -0.264 0.000 2.985 100 T HA 0.279 4.629 4.350 0.000 0.000 0.266 100 T C 1.552 176.157 174.700 -0.158 0.000 1.076 100 T CA 0.887 62.826 62.100 -0.268 0.000 1.135 100 T CB -0.250 68.333 68.868 -0.476 0.000 0.890 100 T HN 0.325 nan 8.240 nan 0.000 0.480 101 L N -0.160 120.986 121.223 -0.129 0.000 2.307 101 L HA 0.206 4.546 4.340 0.000 0.000 0.211 101 L C 0.903 177.726 176.870 -0.078 0.000 1.099 101 L CA 0.544 55.338 54.840 -0.076 0.000 0.816 101 L CB 0.240 42.275 42.059 -0.039 0.000 0.952 101 L HN -0.092 nan 8.230 nan 0.000 0.455 102 R N -0.402 120.037 120.500 -0.102 0.000 2.629 102 R HA 0.243 4.583 4.340 0.000 0.000 0.277 102 R C -2.091 174.139 176.300 -0.115 0.000 1.637 102 R CA -1.723 54.308 56.100 -0.115 0.000 1.663 102 R CB 0.342 30.546 30.300 -0.160 0.000 1.228 102 R HN -0.077 nan 8.270 nan 0.000 0.632 103 P HA -0.131 nan 4.420 nan 0.000 0.225 103 P C 0.783 178.036 177.300 -0.078 0.000 1.148 103 P CA 1.037 64.089 63.100 -0.080 0.000 0.779 103 P CB 0.316 31.978 31.700 -0.064 0.000 0.780 104 D N -1.073 119.277 120.400 -0.084 0.000 2.317 104 D HA -0.064 4.576 4.640 0.000 0.000 0.211 104 D C 0.522 176.761 176.300 -0.101 0.000 0.966 104 D CA 0.443 54.397 54.000 -0.077 0.000 0.876 104 D CB -0.318 40.445 40.800 -0.062 0.000 0.927 104 D HN 0.204 nan 8.370 nan 0.000 0.519 105 L N 1.037 122.171 121.223 -0.149 0.000 2.312 105 L HA 0.327 4.667 4.340 0.000 0.000 0.281 105 L C 0.698 177.492 176.870 -0.125 0.000 1.070 105 L CA -0.911 53.812 54.840 -0.195 0.000 0.805 105 L CB 1.706 43.548 42.059 -0.362 0.000 1.174 105 L HN -0.171 nan 8.230 nan 0.000 0.434 106 R N 3.951 124.396 120.500 -0.093 0.000 2.267 106 R HA 0.444 4.784 4.340 0.000 0.000 0.319 106 R C -0.968 175.337 176.300 0.008 0.000 1.067 106 R CA -0.267 55.802 56.100 -0.051 0.000 0.936 106 R CB 0.401 30.636 30.300 -0.108 0.000 1.006 106 R HN 0.570 nan 8.270 nan 0.000 0.452 107 I N 4.265 124.865 120.570 0.049 0.000 2.339 107 I HA 0.197 4.367 4.170 0.000 0.000 0.290 107 I C -0.348 175.834 176.117 0.109 0.000 0.994 107 I CA -0.575 60.758 61.300 0.056 0.000 1.191 107 I CB 2.164 40.166 38.000 0.004 0.000 1.343 107 I HN 0.595 nan 8.210 nan 0.000 0.458 108 T N 7.208 121.838 114.554 0.125 0.000 2.801 108 T HA 0.532 4.882 4.350 0.000 0.000 0.306 108 T C 0.003 174.742 174.700 0.065 0.000 1.020 108 T CA -0.313 61.843 62.100 0.092 0.000 0.948 108 T CB 0.480 69.496 68.868 0.247 0.000 0.962 108 T HN 0.268 nan 8.240 nan 0.000 0.465 109 I N 3.260 123.834 120.570 0.006 0.000 2.315 109 I HA 0.372 4.542 4.170 0.000 0.000 0.291 109 I C -0.262 175.914 176.117 0.099 0.000 1.006 109 I CA -0.925 60.397 61.300 0.036 0.000 1.265 109 I CB 1.361 39.363 38.000 0.003 0.000 1.387 109 I HN 0.241 nan 8.210 nan 0.000 0.475 110 V N 5.668 125.639 119.914 0.096 0.000 2.334 110 V HA 0.313 4.433 4.120 0.000 0.000 0.281 110 V C -0.252 175.883 176.094 0.067 0.000 1.016 110 V CA -0.478 61.884 62.300 0.102 0.000 0.832 110 V CB 1.469 33.310 31.823 0.029 0.000 0.999 110 V HN 0.682 nan 8.190 nan 0.000 0.439 111 E N 4.154 124.410 120.200 0.094 0.000 2.191 111 E HA 0.696 5.046 4.350 0.000 0.000 0.263 111 E C 0.616 177.270 176.600 0.090 0.000 0.881 111 E CA 0.040 56.490 56.400 0.083 0.000 0.757 111 E CB 1.852 31.608 29.700 0.094 0.000 1.147 111 E HN 0.582 nan 8.360 nan 0.000 0.414 112 A N 4.016 126.875 122.820 0.065 0.000 1.851 112 A HA 0.074 4.394 4.320 0.000 0.000 0.216 112 A C 1.388 179.027 177.584 0.092 0.000 1.195 112 A CA 1.415 53.493 52.037 0.067 0.000 0.622 112 A CB -1.330 17.697 19.000 0.044 0.000 0.831 112 A HN 0.670 nan 8.150 nan 0.000 0.444 113 G N -1.714 107.142 108.800 0.093 0.000 2.614 113 G HA2 0.317 4.277 3.960 0.000 0.000 0.239 113 G HA3 0.317 4.277 3.960 0.000 0.000 0.239 113 G C 0.843 175.808 174.900 0.108 0.000 1.240 113 G CA 0.105 45.266 45.100 0.100 0.000 0.842 113 G HN 0.225 nan 8.290 nan 0.000 0.584 114 V N 1.682 121.650 119.914 0.090 0.000 2.379 114 V HA 0.060 4.180 4.120 0.000 0.000 0.245 114 V C 2.010 178.157 176.094 0.089 0.000 1.044 114 V CA 2.024 64.372 62.300 0.080 0.000 1.036 114 V CB -0.669 31.180 31.823 0.043 0.000 0.664 114 V HN 0.868 nan 8.190 nan 0.000 0.453 115 A N 1.745 124.622 122.820 0.095 0.000 2.274 115 A HA 0.649 4.969 4.320 0.000 0.000 0.309 115 A C -2.039 175.688 177.584 0.239 0.000 1.226 115 A CA -1.205 50.913 52.037 0.135 0.000 0.853 115 A CB 0.343 19.376 19.000 0.056 0.000 1.146 115 A HN 0.302 nan 8.150 nan 0.000 0.518 116 P HA 0.547 nan 4.420 nan 0.000 0.306 116 P C 0.664 178.163 177.300 0.331 0.000 1.309 116 P CA 0.725 63.968 63.100 0.239 0.000 0.759 116 P CB 0.887 32.680 31.700 0.154 0.000 1.314 117 G N -2.668 106.171 108.800 0.065 0.000 2.179 117 G HA2 -0.049 3.911 3.960 0.000 0.000 0.220 117 G HA3 -0.049 3.911 3.960 0.000 0.000 0.220 117 G C 0.751 175.530 174.900 -0.202 0.000 0.990 117 G CA 0.318 45.251 45.100 -0.277 0.000 0.646 117 G HN 0.887 nan 8.290 nan 0.000 0.517 118 G N 0.037 108.857 108.800 0.033 0.000 2.684 118 G HA2 0.083 4.043 3.960 0.000 0.000 0.332 118 G HA3 0.083 4.043 3.960 0.000 0.000 0.332 118 G C 1.478 176.438 174.900 0.100 0.000 1.306 118 G CA 1.906 47.048 45.100 0.070 0.000 1.002 118 G HN 1.946 nan 8.290 nan 0.000 0.545 119 G N -0.050 108.807 108.800 0.095 0.000 3.440 119 G HA2 0.566 4.526 3.960 0.000 0.000 0.263 119 G HA3 0.566 4.526 3.960 0.000 0.000 0.263 119 G C 0.891 175.917 174.900 0.210 0.000 1.236 119 G CA 1.132 46.324 45.100 0.153 0.000 0.927 119 G HN 1.615 nan 8.290 nan 0.000 0.530 120 A N -0.530 122.311 122.820 0.035 0.000 2.415 120 A HA 0.367 4.687 4.320 0.000 0.000 0.248 120 A C 1.080 178.555 177.584 -0.181 0.000 1.299 120 A CA -0.528 51.462 52.037 -0.077 0.000 0.899 120 A CB -0.336 18.562 19.000 -0.170 0.000 0.997 120 A HN 0.540 nan 8.150 nan 0.000 0.506 121 W N -0.530 120.853 121.300 0.137 0.000 3.278 121 W HA 0.502 5.162 4.660 0.000 0.000 0.308 121 W C 0.058 176.699 176.519 0.204 0.000 1.253 121 W CA -0.168 57.267 57.345 0.150 0.000 1.759 121 W CB 0.307 29.836 29.460 0.116 0.000 1.093 121 W HN 0.070 nan 8.180 nan 0.000 0.648 122 L N -1.512 119.911 121.223 0.333 0.000 2.479 122 L HA 0.640 4.980 4.340 0.000 0.000 0.255 122 L C 0.890 177.898 176.870 0.228 0.000 1.026 122 L CA -0.756 54.224 54.840 0.234 0.000 0.842 122 L CB 1.269 43.445 42.059 0.194 0.000 1.444 122 L HN -0.140 nan 8.230 nan 0.000 0.409 123 G N -0.229 108.674 108.800 0.171 0.000 3.372 123 G HA2 0.504 4.464 3.960 0.000 0.000 0.178 123 G HA3 0.504 4.464 3.960 0.000 0.000 0.178 123 G C -0.014 174.984 174.900 0.163 0.000 1.817 123 G CA 0.248 45.489 45.100 0.236 0.000 0.996 123 G HN 0.721 nan 8.290 nan 0.000 0.559 124 G N -1.859 107.011 108.800 0.117 0.000 2.417 124 G HA2 0.444 4.404 3.960 0.000 0.000 0.334 124 G HA3 0.444 4.404 3.960 0.000 0.000 0.334 124 G C 0.125 174.890 174.900 -0.225 0.000 1.150 124 G CA 0.155 45.257 45.100 0.004 0.000 0.923 124 G HN 0.799 nan 8.290 nan 0.000 0.485 125 Q N 0.198 119.827 119.800 -0.285 0.000 2.411 125 Q HA -0.203 4.137 4.340 0.000 0.000 0.305 125 Q C 0.573 176.105 176.000 -0.780 0.000 1.273 125 Q CA 0.812 56.306 55.803 -0.514 0.000 0.895 125 Q CB -1.260 27.120 28.738 -0.596 0.000 1.198 125 Q HN 0.834 nan 8.270 nan 0.000 0.470 126 L N -3.062 117.932 121.223 -0.382 0.000 4.696 126 L HA -0.284 4.056 4.340 0.000 0.000 0.425 126 L C -0.062 176.747 176.870 -0.102 0.000 1.115 126 L CA 0.720 55.433 54.840 -0.212 0.000 0.996 126 L CB -1.939 40.021 42.059 -0.165 0.000 2.077 126 L HN 0.267 nan 8.230 nan 0.000 0.792 127 F N -0.471 119.491 119.950 0.021 0.000 2.362 127 F HA 0.369 4.896 4.527 0.000 0.000 0.311 127 F C 1.842 177.601 175.800 -0.069 0.000 1.161 127 F CA 0.049 58.042 58.000 -0.011 0.000 1.085 127 F CB 0.480 39.478 39.000 -0.003 0.000 1.311 127 F HN -0.236 nan 8.300 nan 0.000 0.524 128 S N -0.179 115.564 115.700 0.072 0.000 2.384 128 S HA 0.234 4.704 4.470 0.000 0.000 0.217 128 S C 0.765 175.266 174.600 -0.165 0.000 1.041 128 S CA 0.284 58.318 58.200 -0.277 0.000 0.948 128 S CB -0.434 62.501 63.200 -0.442 0.000 0.872 128 S HN 0.680 nan 8.310 nan 0.000 0.512 129 A N 2.620 125.423 122.820 -0.028 0.000 2.598 129 A HA 0.149 4.469 4.320 0.000 0.000 0.239 129 A C 0.045 177.676 177.584 0.079 0.000 1.032 129 A CA 0.549 52.609 52.037 0.038 0.000 0.760 129 A CB -0.479 18.559 19.000 0.063 0.000 0.946 129 A HN 0.561 nan 8.150 nan 0.000 0.512 130 M N 4.760 124.400 119.600 0.066 0.000 2.072 130 M HA 0.470 4.950 4.480 0.000 0.000 0.331 130 M C -1.422 174.943 176.300 0.107 0.000 1.004 130 M CA -0.468 54.868 55.300 0.061 0.000 0.952 130 M CB 0.776 33.269 32.600 -0.179 0.000 1.511 130 M HN 0.358 nan 8.290 nan 0.000 0.422 131 V N 6.963 126.987 119.914 0.184 0.000 2.406 131 V HA 0.393 4.513 4.120 0.000 0.000 0.272 131 V C 0.068 176.243 176.094 0.136 0.000 1.043 131 V CA -0.039 62.352 62.300 0.153 0.000 0.915 131 V CB 1.245 33.107 31.823 0.066 0.000 0.988 131 V HN 0.921 nan 8.190 nan 0.000 0.466 132 M N 5.313 124.970 119.600 0.095 0.000 2.253 132 M HA 0.522 5.002 4.480 0.000 0.000 0.314 132 M C -0.249 176.083 176.300 0.054 0.000 1.019 132 M CA -0.549 54.769 55.300 0.029 0.000 0.932 132 M CB 2.434 34.992 32.600 -0.070 0.000 1.606 132 M HN 0.571 nan 8.290 nan 0.000 0.430 133 R N 1.739 122.263 120.500 0.038 0.000 2.531 133 R HA 0.379 4.719 4.340 0.000 0.000 0.273 133 R C -0.317 175.993 176.300 0.016 0.000 1.070 133 R CA -0.523 55.616 56.100 0.064 0.000 1.112 133 R CB 0.991 31.308 30.300 0.029 0.000 1.049 133 R HN 0.512 nan 8.270 nan 0.000 0.508 134 K N 2.389 122.803 120.400 0.023 0.000 2.258 134 K HA 0.088 4.408 4.320 0.000 0.000 0.264 134 K C -1.541 175.060 176.600 0.001 0.000 1.007 134 K CA -1.172 55.111 56.287 -0.005 0.000 0.941 134 K CB 0.506 33.006 32.500 -0.000 0.000 0.966 134 K HN 0.434 nan 8.250 nan 0.000 0.480 135 P HA 0.094 nan 4.420 nan 0.000 0.249 135 P C 0.209 177.510 177.300 0.002 0.000 1.544 135 P CA 0.117 63.217 63.100 0.000 0.000 0.932 135 P CB 0.245 31.952 31.700 0.012 0.000 1.524 136 A N 1.815 124.626 122.820 -0.015 0.000 2.076 136 A HA -0.189 4.131 4.320 0.000 0.000 0.220 136 A C 1.917 179.497 177.584 -0.007 0.000 1.160 136 A CA 1.663 53.697 52.037 -0.004 0.000 0.653 136 A CB -0.911 18.064 19.000 -0.042 0.000 0.801 136 A HN 0.345 nan 8.150 nan 0.000 0.455 137 D N 0.140 120.476 120.400 -0.107 0.000 2.309 137 D HA -0.115 4.525 4.640 0.000 0.000 0.212 137 D C 1.578 177.862 176.300 -0.027 0.000 0.968 137 D CA 1.370 55.225 54.000 -0.241 0.000 0.882 137 D CB -0.728 39.864 40.800 -0.347 0.000 0.918 137 D HN 0.284 nan 8.370 nan 0.000 0.503 138 V N 0.064 120.007 119.914 0.048 0.000 2.515 138 V HA -0.165 3.955 4.120 0.000 0.000 0.250 138 V C 2.159 178.329 176.094 0.128 0.000 1.058 138 V CA 1.154 63.509 62.300 0.091 0.000 1.064 138 V CB -0.808 31.068 31.823 0.089 0.000 0.675 138 V HN 0.080 nan 8.190 nan 0.000 0.461 139 F N 0.142 120.106 119.950 0.024 0.000 2.234 139 F HA -0.020 4.507 4.527 0.000 0.000 0.296 139 F C 2.006 177.845 175.800 0.065 0.000 1.089 139 F CA 1.315 59.347 58.000 0.053 0.000 1.343 139 F CB -0.093 38.942 39.000 0.057 0.000 1.040 139 F HN 0.002 nan 8.300 nan 0.000 0.498 140 L N -0.073 121.230 121.223 0.132 0.000 2.042 140 L HA -0.250 4.090 4.340 0.000 0.000 0.210 140 L C 2.135 179.046 176.870 0.068 0.000 1.076 140 L CA 1.504 56.417 54.840 0.121 0.000 0.749 140 L CB -0.879 41.257 42.059 0.128 0.000 0.893 140 L HN 0.083 nan 8.230 nan 0.000 0.432 141 D N -0.247 120.222 120.400 0.116 0.000 2.123 141 D HA -0.226 4.414 4.640 0.000 0.000 0.196 141 D C 2.031 178.303 176.300 -0.048 0.000 0.992 141 D CA 1.287 55.335 54.000 0.080 0.000 0.833 141 D CB -0.036 40.823 40.800 0.099 0.000 0.954 141 D HN 0.282 nan 8.370 nan 0.000 0.455 142 E N 0.830 120.946 120.200 -0.139 0.000 2.051 142 E HA -0.145 4.205 4.350 0.000 0.000 0.192 142 E C 1.979 178.375 176.600 -0.340 0.000 0.991 142 E CA 1.356 57.632 56.400 -0.208 0.000 0.799 142 E CB -0.166 29.372 29.700 -0.271 0.000 0.748 142 E HN 0.234 nan 8.360 nan 0.000 0.449 143 V N -2.625 116.935 119.914 -0.590 0.000 3.461 143 V HA 0.323 4.443 4.120 0.000 0.000 0.267 143 V C 1.429 177.331 176.094 -0.321 0.000 1.186 143 V CA 0.684 62.590 62.300 -0.658 0.000 1.154 143 V CB -0.719 30.627 31.823 -0.795 0.000 0.802 143 V HN 0.388 nan 8.190 nan 0.000 0.474 144 G N 0.067 108.760 108.800 -0.179 0.000 2.182 144 G HA2 -0.179 3.781 3.960 0.000 0.000 0.248 144 G HA3 -0.179 3.781 3.960 0.000 0.000 0.248 144 G C -0.122 174.751 174.900 -0.046 0.000 1.042 144 G CA 0.083 45.129 45.100 -0.091 0.000 0.775 144 G HN 0.848 nan 8.290 nan 0.000 0.501 145 V N 2.536 122.457 119.914 0.013 0.000 2.347 145 V HA 0.497 4.617 4.120 0.000 0.000 0.280 145 V C -0.950 175.235 176.094 0.151 0.000 1.021 145 V CA -1.416 60.938 62.300 0.091 0.000 0.847 145 V CB 1.705 33.641 31.823 0.187 0.000 0.990 145 V HN 0.318 nan 8.190 nan 0.000 0.444 146 P HA 0.313 nan 4.420 nan 0.000 0.272 146 P C -1.502 175.838 177.300 0.067 0.000 1.230 146 P CA 0.114 63.184 63.100 -0.051 0.000 0.788 146 P CB 0.776 32.443 31.700 -0.057 0.000 0.949 147 Y N -3.455 116.855 120.300 0.016 0.000 2.662 147 Y HA 0.469 5.019 4.550 0.000 0.000 0.334 147 Y C -1.062 174.837 175.900 -0.002 0.000 1.185 147 Y CA -1.303 56.806 58.100 0.016 0.000 1.074 147 Y CB 0.528 39.000 38.460 0.020 0.000 1.330 147 Y HN 0.261 nan 8.280 nan 0.000 0.458 148 E N 1.878 122.202 120.200 0.206 0.000 2.200 148 E HA 0.153 4.503 4.350 0.000 0.000 0.283 148 E C -1.315 175.371 176.600 0.143 0.000 1.015 148 E CA -0.757 55.705 56.400 0.103 0.000 0.819 148 E CB 1.141 30.875 29.700 0.058 0.000 1.081 148 E HN 0.494 nan 8.360 nan 0.000 0.397 149 D N 2.887 123.341 120.400 0.090 0.000 2.295 149 D HA 0.031 4.671 4.640 0.000 0.000 0.248 149 D C 0.031 176.254 176.300 -0.127 0.000 1.154 149 D CA -0.021 53.998 54.000 0.032 0.000 0.857 149 D CB 0.918 41.764 40.800 0.076 0.000 1.117 149 D HN 0.340 nan 8.370 nan 0.000 0.468 150 E N 2.151 122.143 120.200 -0.346 0.000 2.501 150 E HA 0.216 4.566 4.350 0.000 0.000 0.201 150 E C 1.134 177.506 176.600 -0.380 0.000 1.016 150 E CA 0.124 56.233 56.400 -0.486 0.000 0.920 150 E CB 1.081 30.124 29.700 -1.095 0.000 1.023 150 E HN 0.807 nan 8.360 nan 0.000 0.474 151 G N 1.894 110.545 108.800 -0.248 0.000 3.405 151 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 151 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 151 G C 0.680 175.539 174.900 -0.070 0.000 1.852 151 G CA 0.097 45.129 45.100 -0.113 0.000 1.510 151 G HN 0.197 nan 8.290 nan 0.000 0.570 152 D N 0.685 121.086 120.400 0.002 0.000 2.289 152 D HA 0.287 4.927 4.640 0.000 0.000 0.207 152 D C 0.831 177.223 176.300 0.153 0.000 0.966 152 D CA 1.652 55.713 54.000 0.102 0.000 0.868 152 D CB 0.147 41.053 40.800 0.177 0.000 0.943 152 D HN 0.647 nan 8.370 nan 0.000 0.514 153 Y N -1.439 118.854 120.300 -0.012 0.000 2.644 153 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 153 Y C -0.607 175.278 175.900 -0.025 0.000 1.119 153 Y CA -1.804 56.279 58.100 -0.030 0.000 1.060 153 Y CB 0.812 39.260 38.460 -0.020 0.000 1.294 153 Y HN -0.240 nan 8.280 nan 0.000 0.472 154 V N -0.841 119.045 119.914 -0.047 0.000 3.046 154 V HA 0.948 5.068 4.120 0.000 0.000 0.316 154 V C -1.313 174.830 176.094 0.081 0.000 1.104 154 V CA -1.275 60.966 62.300 -0.100 0.000 1.006 154 V CB 1.551 33.179 31.823 -0.325 0.000 1.058 154 V HN 0.810 nan 8.190 nan 0.000 0.440 155 V N 1.852 121.841 119.914 0.125 0.000 2.525 155 V HA 0.447 4.567 4.120 0.000 0.000 0.299 155 V C -0.215 175.977 176.094 0.165 0.000 1.034 155 V CA -0.521 61.877 62.300 0.162 0.000 0.863 155 V CB 1.697 33.630 31.823 0.183 0.000 0.999 155 V HN 0.815 nan 8.190 nan 0.000 0.423 156 V N 4.787 124.779 119.914 0.131 0.000 2.498 156 V HA 0.204 4.324 4.120 0.000 0.000 0.279 156 V C 1.627 177.798 176.094 0.128 0.000 1.048 156 V CA -0.171 62.216 62.300 0.145 0.000 0.967 156 V CB 1.227 33.117 31.823 0.111 0.000 0.988 156 V HN 0.949 nan 8.190 nan 0.000 0.473 157 K N 2.372 122.852 120.400 0.134 0.000 2.071 157 K HA -0.226 4.094 4.320 0.000 0.000 0.217 157 K C 0.643 177.343 176.600 0.167 0.000 1.054 157 K CA 1.850 58.215 56.287 0.130 0.000 0.937 157 K CB -0.002 32.572 32.500 0.124 0.000 0.719 157 K HN 0.779 nan 8.250 nan 0.000 0.454 158 H N -2.814 116.305 119.070 0.082 0.000 2.954 158 H HA 0.277 4.833 4.556 0.000 0.000 0.361 158 H C 0.013 175.387 175.328 0.077 0.000 1.122 158 H CA 0.179 56.281 56.048 0.091 0.000 1.217 158 H CB 2.104 31.927 29.762 0.102 0.000 1.776 158 H HN 0.092 nan 8.280 nan 0.000 0.533 159 A N 4.149 127.150 122.820 0.301 0.000 1.892 159 A HA -0.189 4.131 4.320 0.000 0.000 0.218 159 A C 2.349 180.086 177.584 0.255 0.000 1.188 159 A CA 2.380 54.499 52.037 0.138 0.000 0.631 159 A CB -0.997 18.011 19.000 0.013 0.000 0.822 159 A HN 0.805 nan 8.150 nan 0.000 0.447 160 A N -0.605 122.534 122.820 0.530 0.000 1.948 160 A HA -0.144 4.176 4.320 0.000 0.000 0.220 160 A C 2.114 179.793 177.584 0.158 0.000 1.177 160 A CA 1.956 54.192 52.037 0.331 0.000 0.636 160 A CB -0.654 18.407 19.000 0.101 0.000 0.815 160 A HN 0.803 nan 8.150 nan 0.000 0.449 161 L N -1.333 119.969 121.223 0.133 0.000 2.012 161 L HA -0.141 4.199 4.340 0.000 0.000 0.210 161 L C 2.168 179.080 176.870 0.071 0.000 1.073 161 L CA 2.475 57.370 54.840 0.092 0.000 0.748 161 L CB -1.002 41.127 42.059 0.117 0.000 0.891 161 L HN 0.461 nan 8.230 nan 0.000 0.431 162 F N 0.142 120.065 119.950 -0.046 0.000 2.046 162 F HA -0.241 4.286 4.527 0.000 0.000 0.297 162 F C 2.343 178.061 175.800 -0.137 0.000 1.123 162 F CA 2.465 60.409 58.000 -0.093 0.000 1.199 162 F CB -1.032 37.878 39.000 -0.149 0.000 0.972 162 F HN 0.109 nan 8.300 nan 0.000 0.474 163 T N 0.326 114.687 114.554 -0.321 0.000 2.635 163 T HA -0.248 4.102 4.350 0.000 0.000 0.267 163 T C 2.258 176.722 174.700 -0.393 0.000 1.040 163 T CA 2.390 64.160 62.100 -0.550 0.000 1.156 163 T CB -0.923 67.426 68.868 -0.865 0.000 0.863 163 T HN 0.514 nan 8.240 nan 0.000 0.430 164 S N 1.109 116.719 115.700 -0.149 0.000 2.383 164 S HA -0.158 4.312 4.470 0.000 0.000 0.229 164 S C 2.163 176.719 174.600 -0.073 0.000 1.030 164 S CA 1.686 59.906 58.200 0.033 0.000 1.002 164 S CB -1.133 62.165 63.200 0.164 0.000 0.829 164 S HN 0.465 nan 8.310 nan 0.000 0.467 165 T N 2.111 116.578 114.554 -0.145 0.000 2.737 165 T HA 0.031 4.381 4.350 0.000 0.000 0.265 165 T C 1.940 176.493 174.700 -0.245 0.000 1.038 165 T CA 1.359 63.360 62.100 -0.166 0.000 1.144 165 T CB -0.528 68.245 68.868 -0.158 0.000 0.866 165 T HN 0.279 nan 8.240 nan 0.000 0.434 166 V N 1.586 121.250 119.914 -0.418 0.000 2.343 166 V HA -0.095 4.025 4.120 0.000 0.000 0.247 166 V C 2.430 178.395 176.094 -0.216 0.000 1.051 166 V CA 1.132 63.178 62.300 -0.424 0.000 1.036 166 V CB -0.643 30.775 31.823 -0.676 0.000 0.654 166 V HN 0.296 nan 8.190 nan 0.000 0.451 167 L N 0.186 121.290 121.223 -0.197 0.000 2.012 167 L HA -0.171 4.169 4.340 0.000 0.000 0.210 167 L C 2.684 179.531 176.870 -0.038 0.000 1.073 167 L CA 2.409 57.199 54.840 -0.084 0.000 0.748 167 L CB -1.028 41.003 42.059 -0.046 0.000 0.891 167 L HN 0.374 nan 8.230 nan 0.000 0.431 168 S N -0.936 114.736 115.700 -0.046 0.000 2.359 168 S HA -0.233 4.237 4.470 0.000 0.000 0.224 168 S C 2.038 176.631 174.600 -0.011 0.000 1.035 168 S CA 1.635 59.822 58.200 -0.022 0.000 1.018 168 S CB -0.167 63.017 63.200 -0.027 0.000 0.876 168 S HN 0.524 nan 8.310 nan 0.000 0.448 169 K N 0.191 120.578 120.400 -0.022 0.000 2.148 169 K HA 0.016 4.336 4.320 0.000 0.000 0.204 169 K C 2.013 178.672 176.600 0.098 0.000 1.050 169 K CA 1.127 57.436 56.287 0.037 0.000 0.942 169 K CB -0.213 32.304 32.500 0.028 0.000 0.724 169 K HN 0.255 nan 8.250 nan 0.000 0.446 170 V N 1.692 121.660 119.914 0.091 0.000 2.379 170 V HA -0.183 3.937 4.120 0.000 0.000 0.245 170 V C 2.115 178.228 176.094 0.031 0.000 1.044 170 V CA 1.393 63.749 62.300 0.093 0.000 1.036 170 V CB -0.290 31.583 31.823 0.085 0.000 0.664 170 V HN 0.260 nan 8.190 nan 0.000 0.453 171 L N -0.434 120.797 121.223 0.014 0.000 2.191 171 L HA -0.218 4.122 4.340 0.000 0.000 0.212 171 L C 2.600 179.468 176.870 -0.004 0.000 1.103 171 L CA 1.400 56.238 54.840 -0.003 0.000 0.769 171 L CB -0.523 41.535 42.059 -0.002 0.000 0.908 171 L HN 0.407 nan 8.230 nan 0.000 0.438 172 Q N -0.439 119.365 119.800 0.006 0.000 2.224 172 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 172 Q C 0.444 176.443 176.000 -0.002 0.000 0.970 172 Q CA 0.342 56.148 55.803 0.004 0.000 0.865 172 Q CB 0.067 28.811 28.738 0.010 0.000 0.922 172 Q HN 0.275 nan 8.270 nan 0.000 0.445 173 R N 1.813 122.312 120.500 -0.002 0.000 2.537 173 R HA -0.039 4.301 4.340 0.000 0.000 0.281 173 R C -1.527 174.761 176.300 -0.020 0.000 0.988 173 R CA -0.854 55.236 56.100 -0.017 0.000 1.077 173 R CB -0.189 30.095 30.300 -0.027 0.000 0.932 173 R HN 0.172 nan 8.270 nan 0.000 0.409 174 P HA -0.070 nan 4.420 nan 0.000 0.229 174 P C 0.217 177.503 177.300 -0.022 0.000 1.160 174 P CA 0.827 63.914 63.100 -0.021 0.000 0.777 174 P CB 0.327 32.015 31.700 -0.021 0.000 0.814 175 N N -0.166 118.517 118.700 -0.027 0.000 2.268 175 N HA 0.071 4.811 4.740 0.000 0.000 0.204 175 N C -0.285 175.225 175.510 0.000 0.000 1.124 175 N CA -0.205 52.829 53.050 -0.025 0.000 0.838 175 N CB 0.025 38.484 38.487 -0.047 0.000 0.994 175 N HN -0.032 nan 8.380 nan 0.000 0.489 176 V N 0.607 120.518 119.914 -0.005 0.000 2.604 176 V HA 0.387 4.507 4.120 0.000 0.000 0.305 176 V C -0.383 175.673 176.094 -0.063 0.000 1.043 176 V CA -0.832 61.461 62.300 -0.013 0.000 0.888 176 V CB 1.952 33.759 31.823 -0.027 0.000 0.995 176 V HN 0.107 nan 8.190 nan 0.000 0.429 177 K N 4.001 124.306 120.400 -0.159 0.000 2.324 177 K HA 0.701 5.021 4.320 0.000 0.000 0.253 177 K C -1.499 174.821 176.600 -0.466 0.000 0.932 177 K CA -0.586 55.448 56.287 -0.422 0.000 0.799 177 K CB 1.720 33.679 32.500 -0.902 0.000 1.154 177 K HN 0.507 nan 8.250 nan 0.000 0.425 178 L N 5.274 126.244 121.223 -0.422 0.000 2.301 178 L HA 0.529 4.869 4.340 0.000 0.000 0.278 178 L C -1.653 175.060 176.870 -0.262 0.000 1.022 178 L CA -0.130 54.557 54.840 -0.254 0.000 0.854 178 L CB 0.146 42.148 42.059 -0.095 0.000 1.226 178 L HN 0.566 nan 8.230 nan 0.000 0.429 179 F N 5.175 125.104 119.950 -0.035 0.000 2.499 179 F HA 0.346 4.873 4.527 0.000 0.000 0.353 179 F C 0.723 176.569 175.800 0.076 0.000 1.196 179 F CA -0.748 57.268 58.000 0.026 0.000 1.244 179 F CB -0.462 38.504 39.000 -0.057 0.000 1.577 179 F HN 0.593 nan 8.300 nan 0.000 0.614 180 N N 1.042 119.898 118.700 0.260 0.000 2.445 180 N HA 0.399 5.139 4.740 0.000 0.000 0.264 180 N C 0.826 176.490 175.510 0.256 0.000 1.227 180 N CA 0.294 53.467 53.050 0.206 0.000 0.963 180 N CB 1.078 39.656 38.487 0.152 0.000 1.188 180 N HN 0.521 nan 8.380 nan 0.000 0.491 181 A N -1.520 121.423 122.820 0.204 0.000 2.979 181 A HA -0.169 4.151 4.320 0.000 0.000 0.260 181 A C -0.057 177.705 177.584 0.296 0.000 1.282 181 A CA 1.325 53.499 52.037 0.230 0.000 0.971 181 A CB -2.493 16.648 19.000 0.235 0.000 1.124 181 A HN 0.807 nan 8.150 nan 0.000 0.826 182 T N 1.047 115.723 114.554 0.204 0.000 2.807 182 T HA 0.617 4.967 4.350 0.000 0.000 0.279 182 T C -0.019 174.689 174.700 0.012 0.000 0.993 182 T CA 0.315 62.464 62.100 0.081 0.000 0.970 182 T CB 1.702 70.572 68.868 0.003 0.000 0.950 182 T HN 0.393 nan 8.240 nan 0.000 0.441 183 T N 2.070 116.600 114.554 -0.040 0.000 2.918 183 T HA 0.516 4.866 4.350 0.000 0.000 0.286 183 T C -0.181 174.410 174.700 -0.181 0.000 1.026 183 T CA -0.565 61.484 62.100 -0.086 0.000 1.031 183 T CB 1.369 70.210 68.868 -0.045 0.000 1.046 183 T HN 0.332 nan 8.240 nan 0.000 0.479 184 V N 3.305 123.033 119.914 -0.309 0.000 2.318 184 V HA 0.222 4.342 4.120 0.000 0.000 0.271 184 V C 0.941 176.603 176.094 -0.719 0.000 1.030 184 V CA -0.199 61.815 62.300 -0.477 0.000 0.844 184 V CB 0.785 32.265 31.823 -0.571 0.000 1.015 184 V HN 0.931 nan 8.190 nan 0.000 0.460 185 E N 2.256 122.252 120.200 -0.341 0.000 2.318 185 E HA 0.102 4.452 4.350 0.000 0.000 0.193 185 E C 0.086 176.777 176.600 0.153 0.000 0.998 185 E CA 0.315 56.653 56.400 -0.103 0.000 0.859 185 E CB 0.543 30.262 29.700 0.032 0.000 0.812 185 E HN 0.699 nan 8.360 nan 0.000 0.492 186 D N -0.995 119.475 120.400 0.117 0.000 2.692 186 D HA 0.323 4.963 4.640 0.000 0.000 0.290 186 D C -1.568 174.885 176.300 0.255 0.000 1.281 186 D CA -0.551 53.672 54.000 0.372 0.000 0.804 186 D CB 1.326 42.228 40.800 0.170 0.000 1.331 186 D HN -0.149 nan 8.370 nan 0.000 0.432 187 L N 1.164 122.528 121.223 0.235 0.000 2.331 187 L HA 0.560 4.900 4.340 0.000 0.000 0.275 187 L C 0.130 177.047 176.870 0.078 0.000 1.022 187 L CA -0.954 53.977 54.840 0.153 0.000 0.812 187 L CB 1.735 43.884 42.059 0.151 0.000 1.257 187 L HN 0.320 nan 8.230 nan 0.000 0.435 188 I N 1.689 122.290 120.570 0.052 0.000 2.395 188 I HA 0.240 4.410 4.170 0.000 0.000 0.289 188 I C 0.368 176.502 176.117 0.030 0.000 1.023 188 I CA 0.023 61.341 61.300 0.030 0.000 1.350 188 I CB 1.601 39.611 38.000 0.017 0.000 1.409 188 I HN 0.689 nan 8.210 nan 0.000 0.507 189 T N 4.413 118.981 114.554 0.023 0.000 2.926 189 T HA 0.714 5.064 4.350 0.000 0.000 0.289 189 T C -0.265 174.444 174.700 0.015 0.000 1.054 189 T CA -1.024 61.089 62.100 0.021 0.000 1.015 189 T CB 2.548 71.428 68.868 0.021 0.000 1.167 189 T HN 0.416 nan 8.240 nan 0.000 0.526 190 R N 0.033 120.543 120.500 0.017 0.000 2.781 190 R HA 0.484 4.824 4.340 0.000 0.000 0.269 190 R C -1.035 175.282 176.300 0.028 0.000 1.025 190 R CA -0.935 55.175 56.100 0.017 0.000 0.914 190 R CB 1.916 32.222 30.300 0.010 0.000 1.236 190 R HN 0.711 nan 8.270 nan 0.000 0.465 191 K N 0.764 121.185 120.400 0.036 0.000 2.174 191 K HA 0.279 4.599 4.320 0.000 0.000 0.275 191 K C 0.072 176.746 176.600 0.124 0.000 1.015 191 K CA -0.350 55.972 56.287 0.058 0.000 0.933 191 K CB 0.825 33.351 32.500 0.043 0.000 1.025 191 K HN 0.611 nan 8.250 nan 0.000 0.463 211 V N -1.131 118.809 119.914 0.043 0.000 3.159 211 V HA 0.769 4.889 4.120 0.000 0.000 0.308 211 V C -1.461 174.659 176.094 0.043 0.000 1.190 211 V CA -0.995 61.331 62.300 0.044 0.000 1.037 211 V CB 1.893 33.731 31.823 0.024 0.000 1.060 211 V HN 0.883 nan 8.190 nan 0.000 0.437 212 R N 2.148 122.668 120.500 0.034 0.000 2.534 212 R HA 0.649 4.989 4.340 0.000 0.000 0.301 212 R C -1.217 175.094 176.300 0.019 0.000 0.961 212 R CA -0.831 55.281 56.100 0.020 0.000 0.871 212 R CB 1.614 31.917 30.300 0.006 0.000 1.170 212 R HN 0.797 nan 8.270 nan 0.000 0.446 213 I N 3.984 124.568 120.570 0.022 0.000 2.416 213 I HA 0.188 4.358 4.170 0.000 0.000 0.288 213 I C 0.692 176.824 176.117 0.024 0.000 1.051 213 I CA 0.085 61.404 61.300 0.030 0.000 1.375 213 I CB 0.996 39.022 38.000 0.043 0.000 1.407 213 I HN 0.841 nan 8.210 nan 0.000 0.516 214 A N 4.673 127.507 122.820 0.023 0.000 2.616 214 A HA 0.705 5.025 4.320 0.000 0.000 0.294 214 A C 0.595 178.191 177.584 0.021 0.000 1.091 214 A CA 0.248 52.294 52.037 0.015 0.000 0.971 214 A CB 0.075 19.077 19.000 0.003 0.000 1.222 214 A HN 1.002 nan 8.150 nan 0.000 0.521 215 G N -1.208 107.610 108.800 0.031 0.000 2.352 215 G HA2 0.505 4.465 3.960 0.000 0.000 0.283 215 G HA3 0.505 4.465 3.960 0.000 0.000 0.283 215 G C -1.022 173.896 174.900 0.029 0.000 1.308 215 G CA 0.260 45.376 45.100 0.027 0.000 0.892 215 G HN 1.550 nan 8.290 nan 0.000 0.504 216 V N -2.840 117.077 119.914 0.005 0.000 3.007 216 V HA 0.900 5.020 4.120 0.000 0.000 0.311 216 V C -0.339 175.729 176.094 -0.044 0.000 1.120 216 V CA -1.111 61.182 62.300 -0.012 0.000 0.980 216 V CB 1.624 33.421 31.823 -0.042 0.000 1.033 216 V HN 1.224 nan 8.190 nan 0.000 0.429 217 V N 3.008 122.893 119.914 -0.049 0.000 2.394 217 V HA 0.707 4.827 4.120 0.000 0.000 0.282 217 V C 0.688 176.711 176.094 -0.118 0.000 1.031 217 V CA 0.483 62.746 62.300 -0.063 0.000 0.881 217 V CB 1.221 33.033 31.823 -0.019 0.000 0.982 217 V HN 1.275 nan 8.190 nan 0.000 0.451 218 T N 1.642 116.107 114.554 -0.147 0.000 2.905 218 T HA 0.739 5.089 4.350 0.000 0.000 0.283 218 T C -0.550 174.033 174.700 -0.195 0.000 1.031 218 T CA -0.822 61.158 62.100 -0.199 0.000 1.002 218 T CB 2.448 71.147 68.868 -0.282 0.000 1.200 218 T HN 0.551 nan 8.240 nan 0.000 0.560 219 N N -1.582 116.974 118.700 -0.240 0.000 4.046 219 N HA 0.132 4.872 4.740 0.000 0.000 0.217 219 N C -1.985 173.395 175.510 -0.217 0.000 1.317 219 N CA -0.704 52.200 53.050 -0.244 0.000 0.871 219 N CB 0.859 39.322 38.487 -0.040 0.000 1.461 219 N HN 0.817 nan 8.380 nan 0.000 0.489 220 W N 0.998 122.298 121.300 0.000 0.000 2.181 220 W HA 0.164 4.824 4.660 0.000 0.000 0.335 220 W C 1.844 178.359 176.519 -0.006 0.000 1.310 220 W CA -0.236 57.111 57.345 0.003 0.000 1.226 220 W CB 0.268 29.729 29.460 0.002 0.000 1.155 220 W HN 0.446 nan 8.180 nan 0.000 0.565 221 T N 2.268 116.969 114.554 0.246 0.000 2.720 221 T HA -0.235 4.115 4.350 0.000 0.000 0.268 221 T C 1.805 176.577 174.700 0.120 0.000 1.037 221 T CA 1.237 63.417 62.100 0.134 0.000 1.144 221 T CB -0.292 68.646 68.868 0.116 0.000 0.864 221 T HN 0.373 nan 8.240 nan 0.000 0.444 222 L N 0.821 122.135 121.223 0.151 0.000 2.353 222 L HA -0.053 4.287 4.340 0.000 0.000 0.220 222 L C 2.374 179.345 176.870 0.167 0.000 1.133 222 L CA 0.628 55.560 54.840 0.154 0.000 0.798 222 L CB -0.498 41.614 42.059 0.089 0.000 0.922 222 L HN 0.200 nan 8.230 nan 0.000 0.445 223 V N -1.760 118.220 119.914 0.109 0.000 2.725 223 V HA -0.122 3.998 4.120 0.000 0.000 0.247 223 V C 2.395 178.299 176.094 -0.317 0.000 1.058 223 V CA 1.288 63.574 62.300 -0.023 0.000 1.080 223 V CB 0.393 32.256 31.823 0.068 0.000 0.713 223 V HN 0.325 nan 8.190 nan 0.000 0.465 224 S N 0.440 116.046 115.700 -0.156 0.000 2.382 224 S HA -0.096 4.374 4.470 0.000 0.000 0.228 224 S C 1.726 176.247 174.600 -0.131 0.000 1.027 224 S CA 1.517 59.639 58.200 -0.129 0.000 0.991 224 S CB -0.282 62.933 63.200 0.025 0.000 0.823 224 S HN 0.530 nan 8.310 nan 0.000 0.469 225 M N 0.591 120.114 119.600 -0.130 0.000 2.618 225 M HA 0.108 4.588 4.480 0.000 0.000 0.240 225 M C 0.061 176.006 176.300 -0.590 0.000 1.123 225 M CA 0.768 55.912 55.300 -0.260 0.000 1.060 225 M CB -0.026 32.431 32.600 -0.238 0.000 1.535 225 M HN 0.231 nan 8.290 nan 0.000 0.507 226 H N -1.455 117.544 119.070 -0.117 0.000 2.750 226 H HA 0.197 4.753 4.556 0.000 0.000 0.239 226 H C 0.219 175.514 175.328 -0.055 0.000 1.210 226 H CA -0.205 55.803 56.048 -0.067 0.000 0.936 226 H CB 0.172 29.900 29.762 -0.056 0.000 2.074 226 H HN 0.263 nan 8.280 nan 0.000 0.622 227 H N 0.988 120.104 119.070 0.077 0.000 2.696 227 H HA -0.011 4.545 4.556 0.000 0.000 0.288 227 H C 0.122 175.485 175.328 0.057 0.000 1.096 227 H CA 0.567 56.655 56.048 0.066 0.000 1.202 227 H CB 0.265 30.054 29.762 0.045 0.000 1.279 227 H HN 0.545 nan 8.280 nan 0.000 0.630 228 D N -1.177 119.317 120.400 0.158 0.000 2.272 228 D HA -0.049 4.591 4.640 0.000 0.000 0.308 228 D C 0.860 177.223 176.300 0.105 0.000 1.104 228 D CA 0.002 54.070 54.000 0.113 0.000 0.939 228 D CB -0.439 40.413 40.800 0.086 0.000 1.733 228 D HN 0.179 nan 8.370 nan 0.000 0.517 229 D N 1.000 121.481 120.400 0.135 0.000 2.400 229 D HA 0.009 4.649 4.640 0.000 0.000 0.242 229 D C 0.502 176.844 176.300 0.070 0.000 1.077 229 D CA 1.052 55.124 54.000 0.120 0.000 0.943 229 D CB 0.262 41.189 40.800 0.211 0.000 0.882 229 D HN 0.059 nan 8.370 nan 0.000 0.529 230 Q N -1.439 118.407 119.800 0.077 0.000 2.869 230 Q HA 0.308 4.648 4.340 0.000 0.000 0.322 230 Q C -0.498 175.545 176.000 0.071 0.000 0.832 230 Q CA -0.576 55.262 55.803 0.058 0.000 0.791 230 Q CB 0.873 29.642 28.738 0.051 0.000 1.412 230 Q HN -0.037 nan 8.270 nan 0.000 0.483 234 D N 4.601 125.059 120.400 0.097 0.000 2.419 234 D HA 0.281 4.921 4.640 0.000 0.000 0.236 234 D C -1.894 174.439 176.300 0.055 0.000 1.165 234 D CA -0.170 53.864 54.000 0.058 0.000 0.882 234 D CB 0.666 41.485 40.800 0.031 0.000 1.201 234 D HN 0.245 nan 8.370 nan 0.000 0.443 235 P HA 0.210 nan 4.420 nan 0.000 0.297 235 P C -0.278 176.990 177.300 -0.054 0.000 1.307 235 P CA -0.589 62.500 63.100 -0.018 0.000 0.773 235 P CB 1.265 32.954 31.700 -0.018 0.000 1.265 236 N N -1.671 116.964 118.700 -0.108 0.000 2.815 236 N HA 0.502 5.242 4.740 0.000 0.000 0.315 236 N C -1.013 174.430 175.510 -0.113 0.000 1.320 236 N CA -0.229 52.750 53.050 -0.119 0.000 0.846 236 N CB 1.557 39.928 38.487 -0.192 0.000 1.344 236 N HN 0.559 nan 8.380 nan 0.000 0.593 237 T N -1.998 112.492 114.554 -0.106 0.000 2.883 237 T HA 0.726 5.076 4.350 0.000 0.000 0.296 237 T C -0.604 174.040 174.700 -0.093 0.000 1.117 237 T CA -0.661 61.387 62.100 -0.085 0.000 1.006 237 T CB 0.965 69.805 68.868 -0.047 0.000 1.191 237 T HN 0.320 nan 8.240 nan 0.000 0.508 238 I N 2.001 122.531 120.570 -0.068 0.000 2.531 238 I HA 0.300 4.470 4.170 0.000 0.000 0.283 238 I C -1.012 175.099 176.117 -0.010 0.000 1.083 238 I CA -0.877 60.396 61.300 -0.045 0.000 1.071 238 I CB 1.793 39.760 38.000 -0.055 0.000 1.210 238 I HN 0.645 nan 8.210 nan 0.000 0.450 239 N N 4.711 123.411 118.700 -0.001 0.000 2.529 239 N HA 0.751 5.491 4.740 0.000 0.000 0.278 239 N C -0.548 174.979 175.510 0.028 0.000 1.146 239 N CA -0.158 52.897 53.050 0.009 0.000 0.980 239 N CB 1.543 40.031 38.487 0.003 0.000 1.124 239 N HN 0.702 nan 8.380 nan 0.000 0.458 240 A N 2.095 124.936 122.820 0.034 0.000 2.577 240 A HA 0.449 4.769 4.320 0.000 0.000 0.297 240 A C -2.318 175.293 177.584 0.045 0.000 1.060 240 A CA -0.962 51.110 52.037 0.059 0.000 0.697 240 A CB 1.411 20.460 19.000 0.082 0.000 1.281 240 A HN 0.504 nan 8.150 nan 0.000 0.402 241 P HA 0.060 nan 4.420 nan 0.000 0.227 241 P C 0.383 177.698 177.300 0.026 0.000 1.161 241 P CA 1.070 64.159 63.100 -0.019 0.000 0.788 241 P CB 0.371 31.977 31.700 -0.156 0.000 0.822 242 V N 0.159 120.136 119.914 0.105 0.000 2.569 242 V HA 0.504 4.624 4.120 0.000 0.000 0.301 242 V C -1.488 174.669 176.094 0.104 0.000 1.044 242 V CA -1.130 61.239 62.300 0.114 0.000 0.874 242 V CB 1.729 33.661 31.823 0.183 0.000 1.002 242 V HN -0.302 nan 8.190 nan 0.000 0.424 243 I N 7.675 128.293 120.570 0.080 0.000 2.389 243 I HA 0.501 4.671 4.170 0.000 0.000 0.288 243 I C -0.044 176.116 176.117 0.073 0.000 0.999 243 I CA -0.101 61.244 61.300 0.076 0.000 1.129 243 I CB 1.758 39.802 38.000 0.074 0.000 1.288 243 I HN 0.498 nan 8.210 nan 0.000 0.444 244 I N 4.930 125.542 120.570 0.070 0.000 2.297 244 I HA 0.234 4.404 4.170 0.000 0.000 0.291 244 I C 0.224 176.382 176.117 0.068 0.000 1.033 244 I CA -0.162 61.177 61.300 0.065 0.000 1.253 244 I CB 1.136 39.171 38.000 0.059 0.000 1.396 244 I HN 0.483 nan 8.210 nan 0.000 0.476 245 S N 4.536 120.280 115.700 0.074 0.000 2.422 245 S HA 0.442 4.912 4.470 0.000 0.000 0.308 245 S C 0.172 174.817 174.600 0.075 0.000 1.097 245 S CA -0.481 57.772 58.200 0.087 0.000 1.099 245 S CB 0.326 63.596 63.200 0.117 0.000 0.976 245 S HN 0.700 nan 8.310 nan 0.000 0.471 246 T N 0.940 115.535 114.554 0.070 0.000 3.658 246 T HA 0.200 4.550 4.350 0.000 0.000 0.245 246 T C 0.715 175.450 174.700 0.057 0.000 1.292 246 T CA -0.436 61.699 62.100 0.058 0.000 1.598 246 T CB -0.196 68.702 68.868 0.050 0.000 0.861 246 T HN 0.550 nan 8.240 nan 0.000 0.663 247 T N -1.120 113.476 114.554 0.070 0.000 3.188 247 T HA 0.534 4.884 4.350 0.000 0.000 0.250 247 T C 1.341 176.059 174.700 0.031 0.000 1.077 247 T CA 0.168 62.307 62.100 0.066 0.000 0.967 247 T CB -0.600 68.337 68.868 0.115 0.000 1.006 247 T HN 1.453 nan 8.240 nan 0.000 0.552 248 G N 2.283 111.094 108.800 0.018 0.000 2.782 248 G HA2 -0.102 3.858 3.960 0.000 0.000 0.228 248 G HA3 -0.102 3.858 3.960 0.000 0.000 0.228 248 G C -0.403 174.492 174.900 -0.008 0.000 1.372 248 G CA -0.357 44.724 45.100 -0.032 0.000 0.862 248 G HN 1.215 nan 8.290 nan 0.000 0.547 249 H N -0.073 119.008 119.070 0.019 0.000 2.607 249 H HA 0.643 5.199 4.556 0.000 0.000 0.367 249 H C 0.570 175.910 175.328 0.020 0.000 1.181 249 H CA -0.151 55.904 56.048 0.012 0.000 1.402 249 H CB 0.525 30.285 29.762 -0.004 0.000 1.474 249 H HN 0.659 nan 8.280 nan 0.000 0.596 250 D N 0.094 120.639 120.400 0.242 0.000 2.601 250 D HA 0.310 4.950 4.640 0.000 0.000 0.229 250 D C 0.574 176.986 176.300 0.187 0.000 1.140 250 D CA 2.177 56.272 54.000 0.159 0.000 0.862 250 D CB 0.193 41.053 40.800 0.100 0.000 1.192 250 D HN 0.982 nan 8.370 nan 0.000 0.480 251 G N 2.249 111.109 108.800 0.101 0.000 2.317 251 G HA2 0.192 4.152 3.960 0.000 0.000 0.293 251 G HA3 0.192 4.152 3.960 0.000 0.000 0.293 251 G C -2.188 172.747 174.900 0.058 0.000 1.287 251 G CA -0.398 44.751 45.100 0.080 0.000 0.850 251 G HN 0.330 nan 8.290 nan 0.000 0.515 252 P HA 0.078 nan 4.420 nan 0.000 0.215 252 P C 1.767 179.101 177.300 0.058 0.000 1.153 252 P CA 3.258 66.385 63.100 0.045 0.000 0.853 252 P CB -0.002 31.718 31.700 0.034 0.000 0.788 253 F N -0.708 119.275 119.950 0.054 0.000 2.559 253 F HA 0.482 5.009 4.527 0.000 0.000 0.286 253 F C 1.618 177.468 175.800 0.083 0.000 1.108 253 F CA -0.019 58.021 58.000 0.067 0.000 1.436 253 F CB -1.097 37.931 39.000 0.046 0.000 1.130 253 F HN -0.045 nan 8.300 nan 0.000 0.584 254 G N -1.402 107.429 108.800 0.052 0.000 2.716 254 G HA2 0.486 4.446 3.960 0.000 0.000 0.251 254 G HA3 0.486 4.446 3.960 0.000 0.000 0.251 254 G C 1.094 176.048 174.900 0.089 0.000 1.224 254 G CA 0.218 45.346 45.100 0.046 0.000 0.891 254 G HN 2.024 nan 8.290 nan 0.000 0.561 255 A N -0.864 122.006 122.820 0.083 0.000 2.462 255 A HA -0.237 4.083 4.320 0.000 0.000 0.294 255 A C 1.055 178.685 177.584 0.077 0.000 1.461 255 A CA 1.419 53.505 52.037 0.080 0.000 0.765 255 A CB -1.744 17.292 19.000 0.060 0.000 1.071 255 A HN 1.468 nan 8.150 nan 0.000 0.401 256 F N 0.992 120.953 119.950 0.020 0.000 2.031 256 F HA -0.173 4.354 4.527 0.000 0.000 0.295 256 F C 2.328 178.139 175.800 0.018 0.000 1.133 256 F CA 2.758 60.769 58.000 0.019 0.000 1.188 256 F CB -0.410 38.602 39.000 0.020 0.000 0.974 256 F HN 0.368 nan 8.300 nan 0.000 0.473 257 S N 0.197 115.889 115.700 -0.013 0.000 2.353 257 S HA -0.202 4.268 4.470 0.000 0.000 0.222 257 S C 2.152 176.658 174.600 -0.156 0.000 1.035 257 S CA 1.502 59.642 58.200 -0.100 0.000 1.025 257 S CB -0.823 62.439 63.200 0.103 0.000 0.902 257 S HN 0.282 nan 8.310 nan 0.000 0.440 258 V N 1.923 121.792 119.914 -0.075 0.000 2.324 258 V HA -0.259 3.861 4.120 0.000 0.000 0.250 258 V C 2.231 178.263 176.094 -0.104 0.000 1.060 258 V CA 1.863 64.126 62.300 -0.063 0.000 1.042 258 V CB -0.594 31.216 31.823 -0.021 0.000 0.650 258 V HN 0.430 nan 8.190 nan 0.000 0.450 259 K N -0.644 119.666 120.400 -0.150 0.000 2.155 259 K HA -0.123 4.197 4.320 0.000 0.000 0.203 259 K C 2.360 178.830 176.600 -0.216 0.000 1.052 259 K CA 0.780 56.973 56.287 -0.156 0.000 0.948 259 K CB -0.157 32.258 32.500 -0.142 0.000 0.728 259 K HN 0.144 nan 8.250 nan 0.000 0.448 260 R N 1.509 121.792 120.500 -0.363 0.000 2.075 260 R HA 0.018 4.358 4.340 0.000 0.000 0.232 260 R C 1.807 177.997 176.300 -0.182 0.000 1.126 260 R CA 1.257 57.142 56.100 -0.358 0.000 0.963 260 R CB -0.739 29.194 30.300 -0.612 0.000 0.858 260 R HN 0.138 nan 8.270 nan 0.000 0.435 261 L N -0.206 120.930 121.223 -0.144 0.000 2.129 261 L HA -0.198 4.142 4.340 0.000 0.000 0.212 261 L C 2.130 178.961 176.870 -0.065 0.000 1.087 261 L CA 1.125 55.919 54.840 -0.077 0.000 0.757 261 L CB -0.390 41.636 42.059 -0.054 0.000 0.896 261 L HN 0.044 nan 8.230 nan 0.000 0.434 262 V N -0.632 119.237 119.914 -0.076 0.000 2.239 262 V HA -0.227 3.893 4.120 0.000 0.000 0.242 262 V C 2.543 178.604 176.094 -0.054 0.000 1.038 262 V CA 1.807 64.072 62.300 -0.057 0.000 1.002 262 V CB -0.717 31.073 31.823 -0.055 0.000 0.641 262 V HN 0.609 nan 8.190 nan 0.000 0.449 263 S N 0.017 115.676 115.700 -0.068 0.000 2.440 263 S HA -0.202 4.268 4.470 0.000 0.000 0.240 263 S C 1.739 176.313 174.600 -0.043 0.000 1.014 263 S CA 1.713 59.881 58.200 -0.054 0.000 0.980 263 S CB -0.642 62.521 63.200 -0.062 0.000 0.775 263 S HN 0.543 nan 8.310 nan 0.000 0.499 264 M N 0.481 120.052 119.600 -0.048 0.000 2.561 264 M HA 0.202 4.682 4.480 0.000 0.000 0.238 264 M C -0.121 176.164 176.300 -0.026 0.000 1.131 264 M CA 0.213 55.493 55.300 -0.033 0.000 1.046 264 M CB -0.089 32.492 32.600 -0.032 0.000 1.532 264 M HN 0.048 nan 8.290 nan 0.000 0.497 265 K N 0.277 120.660 120.400 -0.028 0.000 3.192 265 K HA -0.165 4.155 4.320 0.000 0.000 0.278 265 K C 0.340 176.928 176.600 -0.020 0.000 1.164 265 K CA 0.562 56.835 56.287 -0.023 0.000 0.816 265 K CB -1.986 30.503 32.500 -0.019 0.000 1.256 265 K HN 0.448 nan 8.250 nan 0.000 0.497 266 Q N -1.012 118.775 119.800 -0.022 0.000 2.378 266 Q HA 0.265 4.605 4.340 0.000 0.000 0.216 266 Q C 0.612 176.602 176.000 -0.017 0.000 0.892 266 Q CA 0.470 56.263 55.803 -0.016 0.000 0.931 266 Q CB 0.627 29.357 28.738 -0.014 0.000 1.086 266 Q HN 0.287 nan 8.270 nan 0.000 0.528 267 M N 0.399 119.986 119.600 -0.022 0.000 2.465 267 M HA 0.239 4.719 4.480 0.000 0.000 0.316 267 M C 0.848 177.136 176.300 -0.020 0.000 1.121 267 M CA -0.292 54.996 55.300 -0.021 0.000 0.934 267 M CB 2.037 34.620 32.600 -0.027 0.000 1.692 267 M HN -0.136 nan 8.290 nan 0.000 0.444 268 E N 2.167 122.356 120.200 -0.017 0.000 2.031 268 E HA -0.089 4.261 4.350 0.000 0.000 0.193 268 E C 0.724 177.314 176.600 -0.018 0.000 0.994 268 E CA 1.368 57.759 56.400 -0.016 0.000 0.800 268 E CB 0.342 30.034 29.700 -0.013 0.000 0.752 268 E HN 0.739 nan 8.360 nan 0.000 0.447 269 R N -1.966 118.524 120.500 -0.018 0.000 3.519 269 R HA 0.452 4.792 4.340 0.000 0.000 0.259 269 R C -1.473 174.815 176.300 -0.020 0.000 0.988 269 R CA -0.770 55.319 56.100 -0.019 0.000 0.836 269 R CB 0.377 30.667 30.300 -0.016 0.000 1.632 269 R HN -0.024 nan 8.270 nan 0.000 0.406 270 L N 1.784 122.996 121.223 -0.018 0.000 2.381 270 L HA 0.443 4.783 4.340 0.000 0.000 0.274 270 L C 0.312 177.173 176.870 -0.015 0.000 0.988 270 L CA -0.654 54.176 54.840 -0.017 0.000 0.824 270 L CB 1.860 43.909 42.059 -0.018 0.000 1.263 270 L HN 0.658 nan 8.230 nan 0.000 0.410 271 N N 2.761 121.453 118.700 -0.014 0.000 2.223 271 N HA -0.019 4.721 4.740 0.000 0.000 0.185 271 N C 0.581 176.080 175.510 -0.018 0.000 1.016 271 N CA 1.046 54.087 53.050 -0.015 0.000 0.863 271 N CB -0.025 38.454 38.487 -0.014 0.000 0.983 271 N HN 0.820 nan 8.380 nan 0.000 0.429 272 G N 1.375 110.165 108.800 -0.017 0.000 2.981 272 G HA2 -0.270 3.690 3.960 0.000 0.000 0.686 272 G HA3 -0.270 3.690 3.960 0.000 0.000 0.686 272 G C -0.161 174.720 174.900 -0.032 0.000 1.068 272 G CA -0.061 45.027 45.100 -0.021 0.000 0.806 272 G HN 0.334 nan 8.290 nan 0.000 0.568 273 M N 2.550 122.125 119.600 -0.042 0.000 2.255 273 M HA 0.147 4.627 4.480 0.000 0.000 0.356 273 M C 0.962 177.218 176.300 -0.074 0.000 1.338 273 M CA 0.258 55.518 55.300 -0.067 0.000 0.962 273 M CB 0.212 32.741 32.600 -0.119 0.000 1.877 273 M HN 0.681 nan 8.290 nan 0.000 0.463 274 R N 3.650 124.111 120.500 -0.066 0.000 2.603 274 R HA 0.585 4.925 4.340 0.000 0.000 0.225 274 R C 0.415 176.673 176.300 -0.070 0.000 1.300 274 R CA -0.127 55.938 56.100 -0.059 0.000 1.075 274 R CB -0.562 29.711 30.300 -0.044 0.000 1.663 274 R HN 0.918 nan 8.270 nan 0.000 0.546 275 G N 0.149 108.914 108.800 -0.057 0.000 2.732 275 G HA2 0.137 4.097 3.960 0.000 0.000 0.244 275 G HA3 0.137 4.097 3.960 0.000 0.000 0.244 275 G C -0.457 174.405 174.900 -0.062 0.000 1.226 275 G CA -0.527 44.538 45.100 -0.058 0.000 0.860 275 G HN 0.401 nan 8.290 nan 0.000 0.583 276 L N 0.690 121.876 121.223 -0.062 0.000 2.315 276 L HA 0.341 4.681 4.340 0.000 0.000 0.283 276 L C -0.713 176.125 176.870 -0.054 0.000 1.089 276 L CA -0.345 54.457 54.840 -0.064 0.000 0.833 276 L CB 0.671 42.691 42.059 -0.065 0.000 1.170 276 L HN 0.396 nan 8.230 nan 0.000 0.442 277 D N 5.300 125.667 120.400 -0.055 0.000 2.364 277 D HA 0.155 4.795 4.640 0.000 0.000 0.251 277 D C 0.765 177.034 176.300 -0.052 0.000 1.282 277 D CA -0.335 53.636 54.000 -0.048 0.000 0.927 277 D CB 1.114 41.889 40.800 -0.040 0.000 1.267 277 D HN 0.574 nan 8.370 nan 0.000 0.531 278 M N 0.950 120.514 119.600 -0.059 0.000 2.073 278 M HA -0.250 4.230 4.480 0.000 0.000 0.258 278 M C 1.989 178.257 176.300 -0.054 0.000 1.070 278 M CA 1.905 57.166 55.300 -0.065 0.000 1.103 278 M CB -0.026 32.529 32.600 -0.075 0.000 1.321 278 M HN 0.411 nan 8.290 nan 0.000 0.405 279 Q N -0.243 119.530 119.800 -0.045 0.000 2.030 279 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 279 Q C 2.201 178.182 176.000 -0.031 0.000 0.986 279 Q CA 2.277 58.059 55.803 -0.035 0.000 0.843 279 Q CB -0.160 28.561 28.738 -0.028 0.000 0.904 279 Q HN 0.648 nan 8.270 nan 0.000 0.420 280 S N -0.419 115.262 115.700 -0.031 0.000 2.461 280 S HA 0.078 4.548 4.470 0.000 0.000 0.228 280 S C 1.977 176.558 174.600 -0.031 0.000 1.005 280 S CA 0.515 58.699 58.200 -0.028 0.000 0.942 280 S CB 0.038 63.223 63.200 -0.025 0.000 0.776 280 S HN 0.371 nan 8.310 nan 0.000 0.514 281 A N 2.432 125.228 122.820 -0.039 0.000 1.855 281 A HA -0.049 4.271 4.320 0.000 0.000 0.215 281 A C 2.245 179.803 177.584 -0.043 0.000 1.191 281 A CA 1.331 53.342 52.037 -0.044 0.000 0.613 281 A CB -0.638 18.329 19.000 -0.055 0.000 0.829 281 A HN 0.574 nan 8.150 nan 0.000 0.442 282 E N -0.103 120.068 120.200 -0.048 0.000 2.077 282 E HA -0.206 4.144 4.350 0.000 0.000 0.193 282 E C 1.611 178.190 176.600 -0.036 0.000 0.989 282 E CA 1.398 57.769 56.400 -0.048 0.000 0.800 282 E CB -0.321 29.347 29.700 -0.052 0.000 0.746 282 E HN 0.552 nan 8.360 nan 0.000 0.452 283 D N 0.762 121.144 120.400 -0.030 0.000 2.092 283 D HA -0.138 4.502 4.640 0.000 0.000 0.193 283 D C 1.898 178.187 176.300 -0.019 0.000 0.994 283 D CA 1.613 55.600 54.000 -0.022 0.000 0.828 283 D CB -0.312 40.477 40.800 -0.018 0.000 0.963 283 D HN 0.168 nan 8.370 nan 0.000 0.450 284 A N 0.545 123.353 122.820 -0.020 0.000 1.940 284 A HA -0.159 4.161 4.320 0.000 0.000 0.219 284 A C 2.111 179.686 177.584 -0.015 0.000 1.176 284 A CA 0.921 52.949 52.037 -0.016 0.000 0.631 284 A CB -0.505 18.484 19.000 -0.018 0.000 0.814 284 A HN 0.145 nan 8.150 nan 0.000 0.446 285 I N -0.372 120.187 120.570 -0.020 0.000 2.252 285 I HA -0.145 4.025 4.170 0.000 0.000 0.245 285 I C 2.517 178.626 176.117 -0.014 0.000 1.102 285 I CA 1.061 62.351 61.300 -0.017 0.000 1.385 285 I CB -1.206 36.779 38.000 -0.025 0.000 1.064 285 I HN 0.149 nan 8.210 nan 0.000 0.414 286 V N 1.289 121.192 119.914 -0.019 0.000 2.255 286 V HA -0.198 3.922 4.120 0.000 0.000 0.243 286 V C 2.038 178.128 176.094 -0.007 0.000 1.038 286 V CA 1.562 63.852 62.300 -0.018 0.000 1.008 286 V CB -0.776 31.031 31.823 -0.026 0.000 0.645 286 V HN 0.379 nan 8.190 nan 0.000 0.449 287 N N 1.022 119.717 118.700 -0.007 0.000 2.519 287 N HA -0.097 4.643 4.740 0.000 0.000 0.186 287 N C 1.045 176.558 175.510 0.006 0.000 1.062 287 N CA 0.833 53.882 53.050 -0.001 0.000 0.910 287 N CB -0.291 38.194 38.487 -0.003 0.000 0.958 287 N HN 0.509 nan 8.380 nan 0.000 0.445 288 N N -0.357 118.346 118.700 0.005 0.000 2.177 288 N HA 0.039 4.779 4.740 0.000 0.000 0.218 288 N C -0.491 175.027 175.510 0.015 0.000 1.182 288 N CA 0.087 53.143 53.050 0.009 0.000 0.882 288 N CB 0.653 39.143 38.487 0.005 0.000 1.052 288 N HN -0.038 nan 8.380 nan 0.000 0.519 289 T N 2.720 117.284 114.554 0.017 0.000 2.853 289 T HA 0.310 4.660 4.350 0.000 0.000 0.298 289 T C 0.447 175.167 174.700 0.034 0.000 0.978 289 T CA 0.198 62.312 62.100 0.024 0.000 1.152 289 T CB 0.389 69.270 68.868 0.023 0.000 0.914 289 T HN 0.392 nan 8.240 nan 0.000 0.539 290 R N 1.124 121.644 120.500 0.033 0.000 2.829 290 R HA 0.331 4.671 4.340 0.000 0.000 0.284 290 R C -1.328 174.992 176.300 0.032 0.000 1.006 290 R CA -0.992 55.130 56.100 0.036 0.000 0.844 290 R CB 0.335 30.655 30.300 0.033 0.000 1.309 290 R HN 0.467 nan 8.270 nan 0.000 0.494 291 E N 1.153 121.371 120.200 0.031 0.000 2.238 291 E HA 0.029 4.379 4.350 0.000 0.000 0.264 291 E C 0.343 176.957 176.600 0.023 0.000 1.136 291 E CA -0.227 56.190 56.400 0.028 0.000 0.929 291 E CB 0.352 30.067 29.700 0.024 0.000 1.010 291 E HN 0.478 nan 8.360 nan 0.000 0.440 292 I N 4.380 124.963 120.570 0.023 0.000 2.500 292 I HA -0.037 4.133 4.170 0.000 0.000 0.252 292 I C 0.783 176.909 176.117 0.016 0.000 1.142 292 I CA 0.762 62.073 61.300 0.018 0.000 1.451 292 I CB -0.335 37.675 38.000 0.016 0.000 1.093 292 I HN 0.275 nan 8.210 nan 0.000 0.430 293 V N 0.153 120.079 119.914 0.019 0.000 3.087 293 V HA 0.299 4.419 4.120 0.000 0.000 0.306 293 V C -2.515 173.589 176.094 0.018 0.000 1.187 293 V CA -1.602 60.709 62.300 0.018 0.000 0.999 293 V CB 2.265 34.098 31.823 0.018 0.000 1.049 293 V HN -0.105 nan 8.190 nan 0.000 0.431 294 P HA 0.131 nan 4.420 nan 0.000 0.255 294 P C 0.885 178.189 177.300 0.008 0.000 1.161 294 P CA 2.073 65.175 63.100 0.003 0.000 0.768 294 P CB 0.072 31.768 31.700 -0.006 0.000 0.746 295 G N 2.385 111.191 108.800 0.009 0.000 2.225 295 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 295 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 295 G C -0.276 174.647 174.900 0.038 0.000 0.988 295 G CA -0.126 44.986 45.100 0.020 0.000 0.625 295 G HN 0.581 nan 8.290 nan 0.000 0.527 296 L N 1.633 122.877 121.223 0.036 0.000 2.318 296 L HA 0.791 5.131 4.340 0.000 0.000 0.277 296 L C -0.126 176.770 176.870 0.043 0.000 1.008 296 L CA -1.028 53.839 54.840 0.045 0.000 0.846 296 L CB 0.947 43.031 42.059 0.043 0.000 1.220 296 L HN 0.164 nan 8.230 nan 0.000 0.423 297 I N 5.174 125.774 120.570 0.050 0.000 2.412 297 I HA 0.543 4.713 4.170 0.000 0.000 0.296 297 I C -0.752 175.394 176.117 0.049 0.000 0.987 297 I CA -0.838 60.490 61.300 0.047 0.000 1.180 297 I CB 1.951 39.981 38.000 0.051 0.000 1.340 297 I HN 0.259 nan 8.210 nan 0.000 0.455 298 V N 4.598 124.538 119.914 0.043 0.000 2.656 298 V HA 0.858 4.978 4.120 0.000 0.000 0.307 298 V C 0.209 176.325 176.094 0.037 0.000 1.051 298 V CA -0.376 61.950 62.300 0.043 0.000 0.893 298 V CB 1.601 33.446 31.823 0.038 0.000 0.999 298 V HN 0.960 nan 8.190 nan 0.000 0.426 299 G N 1.229 110.051 108.800 0.037 0.000 2.827 299 G HA2 0.806 4.766 3.960 0.000 0.000 0.296 299 G HA3 0.806 4.766 3.960 0.000 0.000 0.296 299 G C 0.039 174.954 174.900 0.026 0.000 1.362 299 G CA 0.217 45.334 45.100 0.028 0.000 0.809 299 G HN 1.585 nan 8.290 nan 0.000 0.522 300 G N -0.905 107.904 108.800 0.015 0.000 2.601 300 G HA2 -0.111 3.849 3.960 0.000 0.000 0.261 300 G HA3 -0.111 3.849 3.960 0.000 0.000 0.261 300 G C 1.039 175.951 174.900 0.019 0.000 1.289 300 G CA 0.516 45.624 45.100 0.014 0.000 0.920 300 G HN 0.824 nan 8.290 nan 0.000 0.571 301 M N 0.724 120.341 119.600 0.028 0.000 2.476 301 M HA 0.030 4.510 4.480 0.000 0.000 0.262 301 M C 2.239 178.582 176.300 0.072 0.000 1.079 301 M CA 2.024 57.356 55.300 0.055 0.000 1.104 301 M CB -1.172 31.488 32.600 0.100 0.000 1.409 301 M HN 0.805 nan 8.290 nan 0.000 0.467 302 E N 0.236 120.471 120.200 0.057 0.000 2.204 302 E HA -0.216 4.134 4.350 0.000 0.000 0.195 302 E C 1.916 178.543 176.600 0.045 0.000 0.990 302 E CA 0.801 57.237 56.400 0.060 0.000 0.821 302 E CB -0.070 29.666 29.700 0.058 0.000 0.750 302 E HN 0.352 nan 8.360 nan 0.000 0.477 303 L N 0.881 122.124 121.223 0.034 0.000 2.141 303 L HA -0.139 4.201 4.340 0.000 0.000 0.209 303 L C 2.338 179.217 176.870 0.015 0.000 1.094 303 L CA 2.040 56.893 54.840 0.022 0.000 0.763 303 L CB -0.529 41.541 42.059 0.017 0.000 0.908 303 L HN 0.279 nan 8.230 nan 0.000 0.437 304 S N -1.590 114.121 115.700 0.017 0.000 2.399 304 S HA -0.170 4.300 4.470 0.000 0.000 0.231 304 S C 1.831 176.433 174.600 0.002 0.000 1.022 304 S CA 0.996 59.198 58.200 0.004 0.000 0.983 304 S CB -0.556 62.643 63.200 -0.002 0.000 0.803 304 S HN 0.508 nan 8.310 nan 0.000 0.480 305 E N 1.238 121.448 120.200 0.017 0.000 2.051 305 E HA -0.008 4.342 4.350 0.000 0.000 0.192 305 E C 2.007 178.607 176.600 0.000 0.000 0.991 305 E CA 1.182 57.589 56.400 0.012 0.000 0.799 305 E CB -0.415 29.303 29.700 0.030 0.000 0.748 305 E HN 0.688 nan 8.360 nan 0.000 0.449 306 I N 0.653 121.224 120.570 0.002 0.000 2.584 306 I HA -0.173 3.997 4.170 0.000 0.000 0.255 306 I C 1.151 177.265 176.117 -0.005 0.000 1.145 306 I CA 0.990 62.288 61.300 -0.004 0.000 1.462 306 I CB 0.220 38.219 38.000 -0.002 0.000 1.102 306 I HN -0.144 nan 8.210 nan 0.000 0.433 307 D N 1.162 121.560 120.400 -0.003 0.000 2.249 307 D HA 0.073 4.713 4.640 0.000 0.000 0.205 307 D C 1.426 177.721 176.300 -0.010 0.000 0.962 307 D CA 1.265 55.262 54.000 -0.005 0.000 0.860 307 D CB 0.064 40.861 40.800 -0.003 0.000 0.955 307 D HN 0.497 nan 8.370 nan 0.000 0.505 308 G N 0.232 109.025 108.800 -0.012 0.000 2.182 308 G HA2 -0.126 3.834 3.960 0.000 0.000 0.248 308 G HA3 -0.126 3.834 3.960 0.000 0.000 0.248 308 G C 0.395 175.282 174.900 -0.021 0.000 1.042 308 G CA 0.303 45.393 45.100 -0.018 0.000 0.775 308 G HN 0.576 nan 8.290 nan 0.000 0.501 309 A N -0.382 122.425 122.820 -0.021 0.000 2.271 309 A HA 0.722 5.042 4.320 0.000 0.000 0.288 309 A C 0.706 178.268 177.584 -0.036 0.000 1.094 309 A CA -0.461 51.561 52.037 -0.025 0.000 0.828 309 A CB 0.460 19.448 19.000 -0.021 0.000 1.091 309 A HN 0.385 nan 8.150 nan 0.000 0.493 310 N N 0.301 118.978 118.700 -0.039 0.000 2.399 310 N HA 0.231 4.971 4.740 0.000 0.000 0.250 310 N C 0.021 175.496 175.510 -0.059 0.000 1.272 310 N CA 0.049 53.069 53.050 -0.050 0.000 0.928 310 N CB 0.631 39.091 38.487 -0.046 0.000 1.158 310 N HN 0.721 nan 8.380 nan 0.000 0.463 311 R N 0.049 120.505 120.500 -0.074 0.000 2.668 311 R HA 0.401 4.741 4.340 0.000 0.000 0.279 311 R C 0.956 177.205 176.300 -0.085 0.000 0.976 311 R CA -0.664 55.385 56.100 -0.084 0.000 0.978 311 R CB 0.864 31.095 30.300 -0.116 0.000 1.133 311 R HN 0.480 nan 8.270 nan 0.000 0.484 312 M N -0.186 119.355 119.600 -0.098 0.000 2.421 312 M HA 0.264 4.744 4.480 0.000 0.000 0.258 312 M C 0.657 176.877 176.300 -0.133 0.000 1.122 312 M CA 0.982 56.215 55.300 -0.113 0.000 1.078 312 M CB -0.552 31.972 32.600 -0.127 0.000 1.380 312 M HN 0.961 nan 8.290 nan 0.000 0.499 313 G N 2.661 111.377 108.800 -0.139 0.000 2.509 313 G HA2 -0.242 3.718 3.960 0.000 0.000 0.259 313 G HA3 -0.242 3.718 3.960 0.000 0.000 0.259 313 G C -2.241 172.521 174.900 -0.229 0.000 1.169 313 G CA 0.059 45.074 45.100 -0.140 0.000 0.953 313 G HN 0.452 nan 8.290 nan 0.000 0.563 314 P HA 0.286 nan 4.420 nan 0.000 0.246 314 P C -0.091 177.093 177.300 -0.193 0.000 1.675 314 P CA 1.484 64.479 63.100 -0.174 0.000 0.908 314 P CB -0.212 31.470 31.700 -0.030 0.000 1.890 315 T N -0.468 113.840 114.554 -0.409 0.000 2.993 315 T HA 0.496 4.846 4.350 0.000 0.000 0.312 315 T C -0.553 173.875 174.700 -0.453 0.000 1.115 315 T CA -0.415 61.544 62.100 -0.235 0.000 1.027 315 T CB 0.649 69.435 68.868 -0.137 0.000 1.116 315 T HN -0.179 nan 8.240 nan 0.000 0.464 316 F N 2.193 122.067 119.950 -0.127 0.000 2.688 316 F HA 0.353 4.880 4.527 0.000 0.000 0.310 316 F C 2.135 177.820 175.800 -0.193 0.000 1.098 316 F CA -0.306 57.590 58.000 -0.173 0.000 1.228 316 F CB 0.057 38.897 39.000 -0.268 0.000 1.042 316 F HN 0.717 nan 8.300 nan 0.000 0.557 317 G N 0.767 109.562 108.800 -0.008 0.000 2.476 317 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 317 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 317 G C 1.921 176.778 174.900 -0.071 0.000 1.164 317 G CA 1.121 46.191 45.100 -0.050 0.000 0.768 317 G HN 0.405 nan 8.290 nan 0.000 0.560 318 A N 0.115 122.894 122.820 -0.068 0.000 1.969 318 A HA 0.082 4.402 4.320 0.000 0.000 0.218 318 A C 2.435 179.977 177.584 -0.070 0.000 1.169 318 A CA 1.879 53.876 52.037 -0.068 0.000 0.635 318 A CB -0.285 18.676 19.000 -0.065 0.000 0.810 318 A HN 0.301 nan 8.150 nan 0.000 0.445 319 M N -0.277 119.287 119.600 -0.061 0.000 2.132 319 M HA -0.068 4.412 4.480 0.000 0.000 0.263 319 M C 2.495 178.746 176.300 -0.082 0.000 1.065 319 M CA 1.517 56.796 55.300 -0.035 0.000 1.122 319 M CB -1.644 30.977 32.600 0.036 0.000 1.365 319 M HN 0.470 nan 8.290 nan 0.000 0.411 320 A N 0.536 123.263 122.820 -0.156 0.000 1.845 320 A HA -0.105 4.215 4.320 0.000 0.000 0.215 320 A C 2.246 179.563 177.584 -0.446 0.000 1.195 320 A CA 1.315 53.122 52.037 -0.384 0.000 0.616 320 A CB -0.997 17.722 19.000 -0.468 0.000 0.832 320 A HN 0.479 nan 8.150 nan 0.000 0.443 321 L N -0.352 120.705 121.223 -0.277 0.000 2.275 321 L HA -0.098 4.242 4.340 0.000 0.000 0.215 321 L C 2.755 179.560 176.870 -0.108 0.000 1.119 321 L CA 1.163 55.897 54.840 -0.177 0.000 0.790 321 L CB -0.422 41.581 42.059 -0.093 0.000 0.919 321 L HN 0.507 nan 8.230 nan 0.000 0.443 322 S N 0.361 116.005 115.700 -0.094 0.000 2.371 322 S HA -0.090 4.380 4.470 0.000 0.000 0.224 322 S C 2.041 176.622 174.600 -0.031 0.000 1.029 322 S CA 1.296 59.469 58.200 -0.045 0.000 0.978 322 S CB -0.236 62.945 63.200 -0.031 0.000 0.833 322 S HN 0.504 nan 8.310 nan 0.000 0.466 323 G N 0.822 109.588 108.800 -0.057 0.000 2.422 323 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 323 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 323 G C 1.462 176.365 174.900 0.005 0.000 1.146 323 G CA 1.066 46.154 45.100 -0.020 0.000 0.769 323 G HN 0.458 nan 8.290 nan 0.000 0.547 324 V N 0.918 120.807 119.914 -0.040 0.000 2.343 324 V HA -0.148 3.972 4.120 0.000 0.000 0.247 324 V C 2.696 178.829 176.094 0.066 0.000 1.051 324 V CA 2.301 64.623 62.300 0.037 0.000 1.036 324 V CB -0.297 31.536 31.823 0.015 0.000 0.654 324 V HN 0.402 nan 8.190 nan 0.000 0.451 325 K N 1.093 121.514 120.400 0.035 0.000 2.103 325 K HA 0.006 4.326 4.320 0.000 0.000 0.204 325 K C 2.034 178.697 176.600 0.105 0.000 1.052 325 K CA 1.626 57.954 56.287 0.068 0.000 0.945 325 K CB -0.686 31.831 32.500 0.030 0.000 0.722 325 K HN 0.345 nan 8.250 nan 0.000 0.443 326 A N 0.716 123.576 122.820 0.067 0.000 1.908 326 A HA -0.064 4.256 4.320 0.000 0.000 0.218 326 A C 2.396 180.025 177.584 0.076 0.000 1.181 326 A CA 2.088 54.163 52.037 0.064 0.000 0.627 326 A CB -1.106 17.922 19.000 0.047 0.000 0.818 326 A HN 0.432 nan 8.150 nan 0.000 0.445 327 A N -1.113 121.758 122.820 0.084 0.000 1.902 327 A HA -0.171 4.149 4.320 0.000 0.000 0.217 327 A C 2.021 179.658 177.584 0.089 0.000 1.181 327 A CA 2.081 54.164 52.037 0.077 0.000 0.623 327 A CB -0.909 18.141 19.000 0.084 0.000 0.818 327 A HN 0.732 nan 8.150 nan 0.000 0.443 328 H N -0.191 118.896 119.070 0.028 0.000 2.387 328 H HA -0.102 4.454 4.556 0.000 0.000 0.299 328 H C 2.016 177.362 175.328 0.030 0.000 1.099 328 H CA 1.942 58.006 56.048 0.027 0.000 1.315 328 H CB 0.093 29.872 29.762 0.029 0.000 1.380 328 H HN 0.414 nan 8.280 nan 0.000 0.513 329 E N 0.059 120.289 120.200 0.051 0.000 2.047 329 E HA -0.120 4.230 4.350 0.000 0.000 0.191 329 E C 2.445 179.042 176.600 -0.005 0.000 0.987 329 E CA 0.932 57.335 56.400 0.006 0.000 0.799 329 E CB -0.546 29.185 29.700 0.052 0.000 0.752 329 E HN 0.591 nan 8.360 nan 0.000 0.449 330 A N 1.241 124.075 122.820 0.023 0.000 1.940 330 A HA -0.182 4.138 4.320 0.000 0.000 0.219 330 A C 2.316 179.933 177.584 0.056 0.000 1.176 330 A CA 1.246 53.315 52.037 0.052 0.000 0.631 330 A CB -0.664 18.364 19.000 0.047 0.000 0.814 330 A HN 0.188 nan 8.150 nan 0.000 0.446 331 I N -1.203 119.355 120.570 -0.020 0.000 2.202 331 I HA -0.234 3.936 4.170 0.000 0.000 0.242 331 I C 2.716 178.818 176.117 -0.024 0.000 1.091 331 I CA 1.633 62.910 61.300 -0.038 0.000 1.368 331 I CB -0.345 37.594 38.000 -0.102 0.000 1.058 331 I HN 0.395 nan 8.210 nan 0.000 0.410 332 R N 0.664 121.097 120.500 -0.111 0.000 2.105 332 R HA -0.151 4.189 4.340 0.000 0.000 0.239 332 R C 2.055 178.348 176.300 -0.012 0.000 1.135 332 R CA 1.484 57.530 56.100 -0.091 0.000 0.967 332 R CB -0.025 30.194 30.300 -0.135 0.000 0.861 332 R HN 0.194 nan 8.270 nan 0.000 0.442 333 V N 0.448 120.373 119.914 0.019 0.000 3.174 333 V HA -0.083 4.037 4.120 0.000 0.000 0.254 333 V C 1.617 177.742 176.094 0.053 0.000 1.120 333 V CA 0.595 62.913 62.300 0.029 0.000 1.114 333 V CB -0.385 31.453 31.823 0.026 0.000 0.756 333 V HN 0.274 nan 8.190 nan 0.000 0.467 334 F N 2.148 122.077 119.950 -0.035 0.000 2.032 334 F HA -0.313 4.214 4.527 0.000 0.000 0.297 334 F C 2.235 178.020 175.800 -0.025 0.000 1.125 334 F CA 2.489 60.473 58.000 -0.027 0.000 1.202 334 F CB -0.453 38.531 39.000 -0.028 0.000 0.958 334 F HN 0.283 nan 8.300 nan 0.000 0.491 335 D N 0.369 120.729 120.400 -0.068 0.000 2.116 335 D HA -0.229 4.411 4.640 0.000 0.000 0.193 335 D C 2.267 178.441 176.300 -0.211 0.000 0.998 335 D CA 1.733 55.633 54.000 -0.167 0.000 0.836 335 D CB -0.953 39.841 40.800 -0.011 0.000 0.951 335 D HN 0.352 nan 8.370 nan 0.000 0.449 336 L N 1.275 122.418 121.223 -0.134 0.000 1.970 336 L HA -0.176 4.164 4.340 0.000 0.000 0.212 336 L C 2.104 178.880 176.870 -0.156 0.000 1.071 336 L CA 1.816 56.585 54.840 -0.118 0.000 0.751 336 L CB -0.371 41.642 42.059 -0.076 0.000 0.889 336 L HN -0.172 nan 8.230 nan 0.000 0.432 337 R N 0.169 120.563 120.500 -0.177 0.000 2.096 337 R HA -0.156 4.184 4.340 0.000 0.000 0.235 337 R C 2.248 178.405 176.300 -0.239 0.000 1.127 337 R CA 1.493 57.490 56.100 -0.172 0.000 0.968 337 R CB -0.999 29.225 30.300 -0.126 0.000 0.861 337 R HN 0.402 nan 8.270 nan 0.000 0.440 338 K N 1.173 121.317 120.400 -0.426 0.000 2.063 338 K HA -0.044 4.276 4.320 0.000 0.000 0.208 338 K C 1.865 178.315 176.600 -0.249 0.000 1.048 338 K CA 1.662 57.678 56.287 -0.452 0.000 0.928 338 K CB -0.382 31.628 32.500 -0.815 0.000 0.713 338 K HN 0.106 nan 8.250 nan 0.000 0.442 339 A N 0.612 123.305 122.820 -0.213 0.000 1.902 339 A HA -0.211 4.109 4.320 0.000 0.000 0.217 339 A C 2.097 179.618 177.584 -0.105 0.000 1.181 339 A CA 1.806 53.764 52.037 -0.133 0.000 0.623 339 A CB -0.596 18.337 19.000 -0.111 0.000 0.818 339 A HN 0.561 nan 8.150 nan 0.000 0.443 340 Q N -0.730 119.004 119.800 -0.110 0.000 2.119 340 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 340 Q C 2.013 177.968 176.000 -0.074 0.000 0.972 340 Q CA 1.276 57.027 55.803 -0.086 0.000 0.847 340 Q CB -0.253 28.431 28.738 -0.089 0.000 0.903 340 Q HN 0.794 nan 8.270 nan 0.000 0.433 341 N N 0.137 118.784 118.700 -0.088 0.000 2.331 341 N HA -0.091 4.649 4.740 0.000 0.000 0.180 341 N C -0.086 175.391 175.510 -0.055 0.000 1.019 341 N CA 0.340 53.349 53.050 -0.068 0.000 0.881 341 N CB 0.416 38.856 38.487 -0.079 0.000 0.972 341 N HN 0.187 nan 8.380 nan 0.000 0.435 342 D N 0.000 120.362 120.400 -0.064 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 342 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683