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 1pcz_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDMSKVKLRI ENIVASVDLF AQLDLEKVLD LcPNSKYNPE EFPGIIcHLD DATA SEQUENCE DPKVALLIFS SGKLVVTGAK SVQDIERAVA KLAQKLKSIG VKFKRAPQID DATA SEQUENCE VQNMVFSGDI GREFNLDVVA LTLPNCEYEP EQFPGVIYRV KEPKSVILLF DATA SEQUENCE SSGKIVCSGA KSEADAWEAV RKLLRELDKY GLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.117 176.094 0.039 0.000 1.182 2 V CA 0.000 62.321 62.300 0.035 0.000 1.235 2 V CB 0.000 31.840 31.823 0.028 0.000 1.184 3 D N 1.588 122.013 120.400 0.042 0.000 2.402 3 D HA 0.365 5.005 4.640 -0.000 0.000 0.235 3 D C 0.924 177.264 176.300 0.066 0.000 1.226 3 D CA -0.125 53.901 54.000 0.044 0.000 0.918 3 D CB 0.716 41.537 40.800 0.035 0.000 1.043 3 D HN 0.312 nan 8.370 nan 0.000 0.506 4 M N 2.228 121.874 119.600 0.076 0.000 2.628 4 M HA -0.036 4.444 4.480 -0.000 0.000 0.232 4 M C 1.803 178.180 176.300 0.127 0.000 1.128 4 M CA 0.253 55.629 55.300 0.127 0.000 1.040 4 M CB -0.766 31.914 32.600 0.135 0.000 1.608 4 M HN 0.473 nan 8.290 nan 0.000 0.507 5 S N 1.304 117.052 115.700 0.080 0.000 2.428 5 S HA -0.112 4.358 4.470 -0.000 0.000 0.230 5 S C 1.527 176.178 174.600 0.085 0.000 1.014 5 S CA 0.669 58.910 58.200 0.069 0.000 0.957 5 S CB -0.236 62.989 63.200 0.041 0.000 0.784 5 S HN 0.673 nan 8.310 nan 0.000 0.499 6 K N 0.660 121.112 120.400 0.086 0.000 2.358 6 K HA 0.366 4.685 4.320 -0.000 0.000 0.200 6 K C -0.403 176.255 176.600 0.096 0.000 1.030 6 K CA -0.214 56.121 56.287 0.079 0.000 1.097 6 K CB 0.351 32.883 32.500 0.053 0.000 0.862 6 K HN 0.191 nan 8.250 nan 0.000 0.534 7 V N 3.223 123.218 119.914 0.135 0.000 2.427 7 V HA 0.146 4.265 4.120 -0.000 0.000 0.268 7 V C -0.209 175.983 176.094 0.163 0.000 1.046 7 V CA -0.345 62.024 62.300 0.114 0.000 0.970 7 V CB 0.654 32.561 31.823 0.140 0.000 1.001 7 V HN 0.169 nan 8.190 nan 0.000 0.476 8 K N 5.673 126.102 120.400 0.047 0.000 2.244 8 K HA 0.639 4.959 4.320 -0.000 0.000 0.260 8 K C -1.001 175.531 176.600 -0.113 0.000 0.951 8 K CA -0.490 55.842 56.287 0.075 0.000 0.826 8 K CB 2.440 34.988 32.500 0.080 0.000 1.108 8 K HN 0.476 nan 8.250 nan 0.000 0.433 9 L N 3.342 124.494 121.223 -0.119 0.000 2.409 9 L HA 0.494 4.833 4.340 -0.000 0.000 0.272 9 L C -0.628 176.320 176.870 0.131 0.000 0.980 9 L CA -0.868 53.821 54.840 -0.252 0.000 0.826 9 L CB 2.135 43.572 42.059 -1.036 0.000 1.268 9 L HN 0.636 nan 8.230 nan 0.000 0.407 10 R N 3.382 124.008 120.500 0.211 0.000 2.575 10 R HA 0.531 4.871 4.340 -0.000 0.000 0.293 10 R C -0.894 175.554 176.300 0.248 0.000 0.983 10 R CA -0.772 55.483 56.100 0.259 0.000 0.887 10 R CB 1.954 32.335 30.300 0.134 0.000 1.184 10 R HN 0.406 nan 8.270 nan 0.000 0.445 11 I N 2.718 123.363 120.570 0.125 0.000 2.683 11 I HA -0.005 4.165 4.170 -0.000 0.000 0.286 11 I C 0.222 176.201 176.117 -0.231 0.000 1.175 11 I CA 0.589 61.633 61.300 -0.426 0.000 1.429 11 I CB 0.749 38.536 38.000 -0.356 0.000 1.371 11 I HN 0.829 nan 8.210 nan 0.000 0.569 12 E N 5.175 125.199 120.200 -0.293 0.000 2.364 12 E HA 0.197 4.547 4.350 -0.000 0.000 0.203 12 E C -0.032 176.482 176.600 -0.145 0.000 0.888 12 E CA 0.242 56.554 56.400 -0.148 0.000 0.989 12 E CB 0.223 29.867 29.700 -0.093 0.000 0.985 12 E HN 0.737 nan 8.360 nan 0.000 0.499 13 N N -0.001 118.574 118.700 -0.207 0.000 2.815 13 N HA 0.227 4.967 4.740 -0.000 0.000 0.253 13 N C -1.624 173.782 175.510 -0.173 0.000 1.202 13 N CA -0.239 52.724 53.050 -0.146 0.000 0.925 13 N CB 1.546 39.976 38.487 -0.095 0.000 1.622 13 N HN -0.167 nan 8.380 nan 0.000 0.497 14 I N 2.101 122.603 120.570 -0.114 0.000 2.499 14 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 14 I C -0.586 175.503 176.117 -0.046 0.000 1.048 14 I CA -0.912 60.337 61.300 -0.085 0.000 1.062 14 I CB 2.169 40.128 38.000 -0.069 0.000 1.238 14 I HN 0.121 nan 8.210 nan 0.000 0.426 15 V N 4.799 124.695 119.914 -0.030 0.000 2.495 15 V HA 0.792 4.912 4.120 -0.000 0.000 0.298 15 V C 0.015 176.106 176.094 -0.004 0.000 1.031 15 V CA -0.389 61.903 62.300 -0.014 0.000 0.871 15 V CB 1.795 33.612 31.823 -0.009 0.000 0.988 15 V HN 0.856 nan 8.190 nan 0.000 0.432 16 A N 3.390 126.210 122.820 0.000 0.000 2.386 16 A HA 0.851 5.171 4.320 -0.000 0.000 0.311 16 A C -0.087 177.501 177.584 0.007 0.000 1.068 16 A CA -0.523 51.515 52.037 0.002 0.000 0.743 16 A CB 1.707 20.705 19.000 -0.003 0.000 1.258 16 A HN 0.985 nan 8.150 nan 0.000 0.429 17 S N 0.766 116.467 115.700 0.001 0.000 2.525 17 S HA 0.715 5.185 4.470 -0.000 0.000 0.278 17 S C -0.410 174.173 174.600 -0.028 0.000 1.234 17 S CA -0.525 57.672 58.200 -0.005 0.000 1.058 17 S CB 1.105 64.295 63.200 -0.017 0.000 0.983 17 S HN 0.910 nan 8.310 nan 0.000 0.495 18 V N 2.153 122.042 119.914 -0.041 0.000 2.789 18 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 18 V C -1.053 174.943 176.094 -0.164 0.000 1.073 18 V CA -0.742 61.506 62.300 -0.086 0.000 0.921 18 V CB 2.098 33.882 31.823 -0.065 0.000 1.009 18 V HN 0.980 nan 8.190 nan 0.000 0.426 19 D N 3.110 123.318 120.400 -0.319 0.000 2.462 19 D HA 0.386 5.026 4.640 -0.000 0.000 0.245 19 D C 0.600 176.524 176.300 -0.626 0.000 1.122 19 D CA -0.314 53.326 54.000 -0.600 0.000 0.864 19 D CB 1.757 41.891 40.800 -1.110 0.000 1.098 19 D HN 0.446 nan 8.370 nan 0.000 0.541 20 L N 3.259 124.322 121.223 -0.267 0.000 2.622 20 L HA 0.023 4.363 4.340 -0.000 0.000 0.233 20 L C 0.696 177.697 176.870 0.218 0.000 1.156 20 L CA 0.078 54.875 54.840 -0.071 0.000 0.866 20 L CB -0.497 41.559 42.059 -0.005 0.000 0.980 20 L HN 0.462 nan 8.230 nan 0.000 0.448 21 F N -0.432 119.581 119.950 0.105 0.000 3.079 21 F HA -0.305 4.222 4.527 -0.000 0.000 0.285 21 F C 0.680 176.568 175.800 0.147 0.000 0.819 21 F CA 0.584 58.650 58.000 0.109 0.000 1.067 21 F CB -2.000 37.053 39.000 0.089 0.000 1.263 21 F HN 0.209 nan 8.300 nan 0.000 0.458 22 A N -0.121 122.887 122.820 0.314 0.000 2.359 22 A HA 0.620 4.940 4.320 -0.000 0.000 0.303 22 A C -0.060 177.604 177.584 0.134 0.000 1.066 22 A CA -0.756 51.411 52.037 0.216 0.000 0.730 22 A CB 1.050 20.184 19.000 0.223 0.000 1.211 22 A HN 0.069 nan 8.150 nan 0.000 0.439 23 Q N 1.073 120.916 119.800 0.073 0.000 2.300 23 Q HA 0.187 4.527 4.340 -0.000 0.000 0.280 23 Q C -0.945 175.074 176.000 0.033 0.000 1.033 23 Q CA 0.276 56.108 55.803 0.049 0.000 0.903 23 Q CB 0.809 29.566 28.738 0.030 0.000 1.195 23 Q HN 0.522 nan 8.270 nan 0.000 0.386 24 L N 2.711 123.956 121.223 0.037 0.000 2.329 24 L HA 0.230 4.570 4.340 -0.000 0.000 0.279 24 L C -0.045 176.824 176.870 -0.002 0.000 1.014 24 L CA -0.527 54.324 54.840 0.018 0.000 0.814 24 L CB 1.402 43.476 42.059 0.025 0.000 1.257 24 L HN 0.451 nan 8.230 nan 0.000 0.424 25 D N 2.519 122.909 120.400 -0.016 0.000 2.456 25 D HA 0.164 4.804 4.640 -0.000 0.000 0.219 25 D C 0.949 177.220 176.300 -0.048 0.000 1.126 25 D CA -0.364 53.626 54.000 -0.017 0.000 0.890 25 D CB 0.779 41.571 40.800 -0.013 0.000 1.025 25 D HN 0.229 nan 8.370 nan 0.000 0.511 26 L N 3.248 124.426 121.223 -0.075 0.000 2.187 26 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 26 L C 2.144 178.886 176.870 -0.213 0.000 1.100 26 L CA 1.318 56.029 54.840 -0.215 0.000 0.765 26 L CB -0.623 41.225 42.059 -0.351 0.000 0.904 26 L HN 0.483 nan 8.230 nan 0.000 0.437 27 E N -0.205 119.961 120.200 -0.057 0.000 2.085 27 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 27 E C 2.113 178.695 176.600 -0.030 0.000 0.994 27 E CA 0.969 57.370 56.400 0.001 0.000 0.801 27 E CB -0.049 29.678 29.700 0.045 0.000 0.743 27 E HN 0.399 nan 8.360 nan 0.000 0.453 28 K N 0.314 120.692 120.400 -0.037 0.000 2.137 28 K HA 0.031 4.350 4.320 -0.000 0.000 0.202 28 K C 2.318 178.889 176.600 -0.049 0.000 1.052 28 K CA 0.327 56.595 56.287 -0.033 0.000 0.961 28 K CB -0.564 31.921 32.500 -0.025 0.000 0.741 28 K HN 0.023 nan 8.250 nan 0.000 0.452 29 V N 2.251 122.118 119.914 -0.077 0.000 2.407 29 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 29 V C 2.457 178.487 176.094 -0.105 0.000 1.055 29 V CA 1.317 63.564 62.300 -0.088 0.000 1.049 29 V CB -0.618 31.134 31.823 -0.119 0.000 0.662 29 V HN 0.172 nan 8.190 nan 0.000 0.455 30 L N 0.177 121.312 121.223 -0.146 0.000 2.064 30 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 30 L C 2.302 179.139 176.870 -0.055 0.000 1.077 30 L CA 2.217 56.983 54.840 -0.124 0.000 0.766 30 L CB -0.603 41.394 42.059 -0.103 0.000 0.890 30 L HN 0.406 nan 8.230 nan 0.000 0.435 31 D N -0.483 119.896 120.400 -0.036 0.000 2.310 31 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 31 D C 2.145 178.437 176.300 -0.013 0.000 0.965 31 D CA 0.620 54.611 54.000 -0.015 0.000 0.879 31 D CB 0.087 40.882 40.800 -0.008 0.000 0.921 31 D HN 0.261 nan 8.370 nan 0.000 0.510 32 L N -0.374 120.836 121.223 -0.022 0.000 2.313 32 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 32 L C 0.638 177.501 176.870 -0.012 0.000 1.119 32 L CA -0.041 54.791 54.840 -0.013 0.000 0.809 32 L CB -0.133 41.919 42.059 -0.013 0.000 0.933 32 L HN 0.095 nan 8.230 nan 0.000 0.449 33 c N 0.859 119.447 118.600 -0.020 0.000 2.514 33 c HA 0.173 4.743 4.570 -0.000 0.000 0.392 33 c C -0.448 173.650 174.090 0.014 0.000 1.294 33 c CA -1.091 55.233 56.329 -0.009 0.000 1.957 33 c CB 0.905 43.399 42.510 -0.026 0.000 2.541 33 c HN 0.150 nan 8.230 nan 0.000 0.569 34 P HA -0.103 nan 4.420 nan 0.000 0.215 34 P C -0.340 176.986 177.300 0.044 0.000 1.157 34 P CA 1.545 64.663 63.100 0.031 0.000 0.868 34 P CB 0.177 31.899 31.700 0.036 0.000 0.788 35 N N -2.274 116.474 118.700 0.081 0.000 2.277 35 N HA 0.487 5.227 4.740 -0.000 0.000 0.286 35 N C -1.451 174.166 175.510 0.178 0.000 1.140 35 N CA -0.580 52.537 53.050 0.111 0.000 0.799 35 N CB 1.979 40.519 38.487 0.089 0.000 1.596 35 N HN -0.143 nan 8.380 nan 0.000 0.473 36 S N -0.049 115.746 115.700 0.159 0.000 2.579 36 S HA 0.587 5.057 4.470 -0.000 0.000 0.272 36 S C -1.518 173.174 174.600 0.153 0.000 1.141 36 S CA -1.099 57.172 58.200 0.118 0.000 0.843 36 S CB 1.928 65.139 63.200 0.017 0.000 1.122 36 S HN 0.380 nan 8.310 nan 0.000 0.468 37 K N 1.067 121.553 120.400 0.144 0.000 2.413 37 K HA 0.466 4.786 4.320 -0.000 0.000 0.257 37 K C -2.094 174.644 176.600 0.229 0.000 0.946 37 K CA -0.640 55.747 56.287 0.166 0.000 0.823 37 K CB 1.649 34.245 32.500 0.158 0.000 1.109 37 K HN 0.656 nan 8.250 nan 0.000 0.427 38 Y N 2.633 122.956 120.300 0.037 0.000 2.373 38 Y HA 0.290 4.840 4.550 -0.000 0.000 0.327 38 Y C -1.497 174.420 175.900 0.029 0.000 1.036 38 Y CA -1.446 56.669 58.100 0.024 0.000 1.265 38 Y CB 0.938 39.397 38.460 -0.001 0.000 1.108 38 Y HN 0.600 nan 8.280 nan 0.000 0.471 39 N N 8.164 126.787 118.700 -0.128 0.000 2.790 39 N HA 0.264 5.004 4.740 -0.000 0.000 0.256 39 N C -2.446 172.905 175.510 -0.264 0.000 1.409 39 N CA -1.473 51.459 53.050 -0.197 0.000 0.799 39 N CB 1.517 39.984 38.487 -0.033 0.000 1.170 39 N HN 0.294 nan 8.380 nan 0.000 0.507 40 P HA -0.254 nan 4.420 nan 0.000 0.218 40 P C 0.895 178.089 177.300 -0.177 0.000 1.152 40 P CA 1.331 64.171 63.100 -0.434 0.000 0.857 40 P CB 0.377 31.769 31.700 -0.513 0.000 0.787 41 E N -0.822 119.290 120.200 -0.145 0.000 2.110 41 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 41 E C 1.710 178.300 176.600 -0.016 0.000 0.988 41 E CA 1.223 57.584 56.400 -0.067 0.000 0.804 41 E CB -0.103 29.562 29.700 -0.058 0.000 0.745 41 E HN 0.379 nan 8.360 nan 0.000 0.458 42 E N -0.593 119.613 120.200 0.009 0.000 2.057 42 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 42 E C -0.105 176.595 176.600 0.166 0.000 0.959 42 E CA 0.379 56.824 56.400 0.075 0.000 0.828 42 E CB 0.164 29.911 29.700 0.078 0.000 0.800 42 E HN -0.009 nan 8.360 nan 0.000 0.460 43 F N 2.180 122.130 119.950 0.001 0.000 2.467 43 F HA 0.329 4.856 4.527 -0.000 0.000 0.336 43 F C -2.087 173.747 175.800 0.057 0.000 1.123 43 F CA -3.055 54.972 58.000 0.045 0.000 0.964 43 F CB 1.811 40.834 39.000 0.038 0.000 1.136 43 F HN -0.110 nan 8.300 nan 0.000 0.447 44 P HA 0.037 nan 4.420 nan 0.000 0.221 44 P C 0.526 177.610 177.300 -0.361 0.000 1.150 44 P CA 0.713 63.638 63.100 -0.292 0.000 0.800 44 P CB 0.251 31.872 31.700 -0.132 0.000 0.787 45 G N 0.178 108.287 108.800 -1.151 0.000 2.477 45 G HA2 0.510 4.470 3.960 -0.000 0.000 0.304 45 G HA3 0.510 4.470 3.960 -0.000 0.000 0.304 45 G C -0.469 174.262 174.900 -0.283 0.000 1.175 45 G CA -0.711 43.786 45.100 -1.005 0.000 0.907 45 G HN 0.009 nan 8.290 nan 0.000 0.509 46 I N 0.329 120.704 120.570 -0.326 0.000 2.396 46 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 46 I C 0.101 176.148 176.117 -0.118 0.000 0.999 46 I CA -0.267 60.900 61.300 -0.223 0.000 1.310 46 I CB 1.652 39.398 38.000 -0.423 0.000 1.404 46 I HN 0.196 nan 8.210 nan 0.000 0.496 47 I N 6.337 126.889 120.570 -0.030 0.000 2.256 47 I HA 0.083 4.253 4.170 -0.000 0.000 0.294 47 I C 0.009 175.940 176.117 -0.309 0.000 1.127 47 I CA -0.071 61.134 61.300 -0.160 0.000 1.247 47 I CB 0.403 38.332 38.000 -0.119 0.000 1.460 47 I HN 0.573 nan 8.210 nan 0.000 0.511 48 c N 6.848 125.281 118.600 -0.279 0.000 2.383 48 c HA 0.225 4.795 4.570 -0.000 0.000 0.350 48 c C 0.545 174.486 174.090 -0.249 0.000 1.173 48 c CA -0.366 55.833 56.329 -0.218 0.000 1.645 48 c CB -1.348 41.078 42.510 -0.139 0.000 2.221 48 c HN 0.559 nan 8.230 nan 0.000 0.528 49 H N 5.230 124.289 119.070 -0.020 0.000 2.846 49 H HA 0.340 4.896 4.556 -0.000 0.000 0.278 49 H C 0.065 175.383 175.328 -0.015 0.000 1.117 49 H CA -0.061 55.977 56.048 -0.017 0.000 1.406 49 H CB 0.394 30.148 29.762 -0.013 0.000 1.445 49 H HN 0.564 nan 8.280 nan 0.000 0.469 50 L N 2.938 124.208 121.223 0.078 0.000 2.350 50 L HA 0.082 4.422 4.340 -0.000 0.000 0.275 50 L C 0.817 177.717 176.870 0.050 0.000 1.099 50 L CA -0.334 54.533 54.840 0.044 0.000 0.808 50 L CB 1.207 43.276 42.059 0.016 0.000 1.149 50 L HN 0.738 nan 8.230 nan 0.000 0.442 51 D N 0.376 120.795 120.400 0.033 0.000 2.183 51 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 51 D C -0.137 176.172 176.300 0.015 0.000 0.962 51 D CA 1.324 55.337 54.000 0.022 0.000 0.849 51 D CB 0.540 41.348 40.800 0.014 0.000 0.978 51 D HN 0.475 nan 8.370 nan 0.000 0.488 52 D N 0.478 120.886 120.400 0.013 0.000 2.736 52 D HA 0.226 4.866 4.640 -0.000 0.000 0.243 52 D C -2.454 173.850 176.300 0.006 0.000 1.304 52 D CA -1.313 52.692 54.000 0.008 0.000 0.934 52 D CB 3.045 43.849 40.800 0.006 0.000 1.382 52 D HN -0.072 nan 8.370 nan 0.000 0.571 53 P HA 0.119 nan 4.420 nan 0.000 0.274 53 P C -0.159 177.147 177.300 0.011 0.000 1.237 53 P CA -0.577 62.526 63.100 0.005 0.000 0.793 53 P CB 1.265 32.965 31.700 0.001 0.000 0.977 54 K N 1.724 122.131 120.400 0.011 0.000 2.237 54 K HA 0.293 4.613 4.320 -0.000 0.000 0.283 54 K C -0.941 175.673 176.600 0.024 0.000 1.080 54 K CA -0.073 56.227 56.287 0.021 0.000 0.965 54 K CB -0.368 32.140 32.500 0.013 0.000 1.098 54 K HN 0.228 nan 8.250 nan 0.000 0.434 55 V N 2.223 122.156 119.914 0.032 0.000 3.147 55 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 55 V C -1.628 174.481 176.094 0.024 0.000 1.209 55 V CA -0.768 61.544 62.300 0.020 0.000 1.023 55 V CB 2.325 34.148 31.823 0.000 0.000 1.059 55 V HN 0.759 nan 8.190 nan 0.000 0.435 56 A N 4.556 127.370 122.820 -0.010 0.000 2.319 56 A HA 0.856 5.176 4.320 -0.000 0.000 0.310 56 A C -1.218 176.302 177.584 -0.107 0.000 1.152 56 A CA -0.495 51.477 52.037 -0.108 0.000 0.783 56 A CB 0.896 19.781 19.000 -0.191 0.000 1.184 56 A HN 0.745 nan 8.150 nan 0.000 0.474 57 L N 2.899 124.049 121.223 -0.121 0.000 2.289 57 L HA 0.423 4.763 4.340 -0.000 0.000 0.285 57 L C -0.569 176.229 176.870 -0.119 0.000 1.049 57 L CA -0.412 54.376 54.840 -0.087 0.000 0.804 57 L CB 1.264 43.279 42.059 -0.073 0.000 1.195 57 L HN 0.572 nan 8.230 nan 0.000 0.428 58 L N 5.354 126.530 121.223 -0.078 0.000 2.270 58 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 58 L C -0.281 176.405 176.870 -0.308 0.000 1.059 58 L CA -0.251 54.506 54.840 -0.138 0.000 0.839 58 L CB 0.544 42.630 42.059 0.044 0.000 1.221 58 L HN 0.501 nan 8.230 nan 0.000 0.431 59 I N 3.051 123.406 120.570 -0.358 0.000 2.325 59 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 59 I C -0.236 175.609 176.117 -0.454 0.000 1.019 59 I CA -0.145 60.982 61.300 -0.288 0.000 1.302 59 I CB 0.560 38.450 38.000 -0.183 0.000 1.401 59 I HN 0.307 nan 8.210 nan 0.000 0.485 60 F N 2.800 122.708 119.950 -0.069 0.000 2.440 60 F HA 0.214 4.741 4.527 -0.000 0.000 0.328 60 F C 1.716 177.476 175.800 -0.067 0.000 1.070 60 F CA -0.450 57.495 58.000 -0.092 0.000 1.011 60 F CB 1.556 40.502 39.000 -0.090 0.000 1.226 60 F HN 0.536 nan 8.300 nan 0.000 0.491 61 S N -1.034 114.744 115.700 0.130 0.000 2.447 61 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 61 S C 1.853 176.496 174.600 0.072 0.000 1.006 61 S CA 0.935 59.175 58.200 0.066 0.000 0.957 61 S CB -0.844 62.388 63.200 0.053 0.000 0.773 61 S HN 0.686 nan 8.310 nan 0.000 0.507 62 S N 0.879 116.633 115.700 0.090 0.000 2.507 62 S HA 0.304 4.774 4.470 -0.000 0.000 0.235 62 S C 1.740 176.369 174.600 0.049 0.000 0.988 62 S CA 0.804 59.032 58.200 0.047 0.000 0.944 62 S CB -0.874 62.326 63.200 0.001 0.000 0.762 62 S HN 1.480 nan 8.310 nan 0.000 0.526 63 G N 0.556 109.402 108.800 0.077 0.000 2.194 63 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.236 63 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.236 63 G C -0.065 174.849 174.900 0.022 0.000 0.987 63 G CA 0.084 45.228 45.100 0.074 0.000 0.635 63 G HN 0.596 nan 8.290 nan 0.000 0.520 64 K N 0.433 120.853 120.400 0.034 0.000 2.205 64 K HA 0.691 5.011 4.320 -0.000 0.000 0.279 64 K C 0.342 177.061 176.600 0.199 0.000 1.027 64 K CA -0.177 56.116 56.287 0.010 0.000 0.932 64 K CB 1.015 33.470 32.500 -0.076 0.000 1.032 64 K HN 0.323 nan 8.250 nan 0.000 0.466 65 L N 0.841 122.140 121.223 0.126 0.000 2.283 65 L HA 0.663 5.003 4.340 -0.000 0.000 0.259 65 L C -0.766 176.202 176.870 0.163 0.000 1.027 65 L CA -1.449 53.490 54.840 0.165 0.000 0.828 65 L CB 1.813 43.895 42.059 0.038 0.000 1.380 65 L HN 0.193 nan 8.230 nan 0.000 0.425 66 V N 1.440 121.454 119.914 0.167 0.000 2.447 66 V HA 0.293 4.413 4.120 -0.000 0.000 0.292 66 V C -0.274 175.851 176.094 0.052 0.000 1.021 66 V CA -0.597 61.780 62.300 0.129 0.000 0.850 66 V CB 1.899 33.851 31.823 0.214 0.000 1.005 66 V HN 0.431 nan 8.190 nan 0.000 0.426 67 V N 4.905 124.832 119.914 0.021 0.000 2.408 67 V HA 0.516 4.636 4.120 -0.000 0.000 0.267 67 V C 0.689 176.780 176.094 -0.005 0.000 1.047 67 V CA 0.073 62.371 62.300 -0.003 0.000 0.937 67 V CB 1.280 33.096 31.823 -0.010 0.000 0.999 67 V HN 1.028 nan 8.190 nan 0.000 0.472 68 T N 0.857 115.402 114.554 -0.015 0.000 2.924 68 T HA 0.688 5.038 4.350 -0.000 0.000 0.291 68 T C 0.738 175.427 174.700 -0.017 0.000 1.045 68 T CA 0.018 62.107 62.100 -0.018 0.000 1.015 68 T CB 1.819 70.672 68.868 -0.024 0.000 1.103 68 T HN 1.665 nan 8.240 nan 0.000 0.496 69 G N 0.268 109.056 108.800 -0.019 0.000 2.147 69 G HA2 0.122 4.082 3.960 -0.000 0.000 0.244 69 G HA3 0.122 4.082 3.960 -0.000 0.000 0.244 69 G C 0.278 175.167 174.900 -0.018 0.000 1.005 69 G CA 0.041 45.133 45.100 -0.014 0.000 0.713 69 G HN 1.490 nan 8.290 nan 0.000 0.515 70 A N -0.475 122.329 122.820 -0.027 0.000 2.310 70 A HA 0.771 5.091 4.320 -0.000 0.000 0.299 70 A C 1.055 178.611 177.584 -0.047 0.000 1.147 70 A CA -0.006 52.014 52.037 -0.029 0.000 0.818 70 A CB 0.663 19.648 19.000 -0.026 0.000 1.096 70 A HN 0.210 nan 8.150 nan 0.000 0.495 71 K N 0.474 120.849 120.400 -0.041 0.000 2.358 71 K HA 0.147 4.467 4.320 -0.000 0.000 0.200 71 K C -0.061 176.509 176.600 -0.049 0.000 1.030 71 K CA 0.671 56.924 56.287 -0.057 0.000 1.097 71 K CB 0.301 32.776 32.500 -0.040 0.000 0.862 71 K HN 0.835 nan 8.250 nan 0.000 0.534 72 S N -1.839 113.842 115.700 -0.031 0.000 2.596 72 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 72 S C 0.804 175.400 174.600 -0.007 0.000 1.155 72 S CA -0.906 57.287 58.200 -0.012 0.000 0.827 72 S CB 1.717 64.919 63.200 0.002 0.000 1.130 72 S HN -0.204 nan 8.310 nan 0.000 0.467 73 V N 1.416 121.333 119.914 0.006 0.000 2.667 73 V HA -0.118 4.002 4.120 -0.000 0.000 0.252 73 V C 2.810 178.908 176.094 0.006 0.000 1.065 73 V CA 2.121 64.426 62.300 0.009 0.000 1.083 73 V CB -0.966 30.869 31.823 0.021 0.000 0.692 73 V HN 0.987 nan 8.190 nan 0.000 0.468 74 Q N 0.141 119.946 119.800 0.007 0.000 2.050 74 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 74 Q C 1.968 177.968 176.000 0.000 0.000 0.980 74 Q CA 2.163 57.969 55.803 0.005 0.000 0.840 74 Q CB -0.134 28.609 28.738 0.008 0.000 0.898 74 Q HN 0.563 nan 8.270 nan 0.000 0.424 75 D N 0.459 120.858 120.400 -0.002 0.000 2.116 75 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 75 D C 1.867 178.162 176.300 -0.008 0.000 0.998 75 D CA 1.286 55.283 54.000 -0.005 0.000 0.836 75 D CB -0.202 40.593 40.800 -0.008 0.000 0.951 75 D HN 0.350 nan 8.370 nan 0.000 0.449 76 I N 0.931 121.496 120.570 -0.009 0.000 2.142 76 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 76 I C 2.363 178.473 176.117 -0.013 0.000 1.078 76 I CA 0.992 62.285 61.300 -0.012 0.000 1.343 76 I CB -0.135 37.859 38.000 -0.009 0.000 1.046 76 I HN -0.034 nan 8.210 nan 0.000 0.405 77 E N 0.859 121.054 120.200 -0.009 0.000 2.058 77 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 77 E C 2.298 178.889 176.600 -0.015 0.000 0.997 77 E CA 1.376 57.770 56.400 -0.011 0.000 0.801 77 E CB -0.297 29.400 29.700 -0.004 0.000 0.746 77 E HN 0.497 nan 8.360 nan 0.000 0.450 78 R N 0.272 120.765 120.500 -0.011 0.000 2.092 78 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 78 R C 2.353 178.644 176.300 -0.015 0.000 1.119 78 R CA 1.036 57.129 56.100 -0.010 0.000 0.970 78 R CB -0.259 30.038 30.300 -0.005 0.000 0.864 78 R HN 0.097 nan 8.270 nan 0.000 0.440 79 A N 0.747 123.557 122.820 -0.016 0.000 1.898 79 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 79 A C 2.333 179.899 177.584 -0.030 0.000 1.181 79 A CA 1.201 53.226 52.037 -0.019 0.000 0.620 79 A CB -0.435 18.554 19.000 -0.018 0.000 0.819 79 A HN 0.097 nan 8.150 nan 0.000 0.442 80 V N -0.130 119.762 119.914 -0.037 0.000 2.427 80 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 80 V C 3.007 179.056 176.094 -0.075 0.000 1.051 80 V CA 1.859 64.124 62.300 -0.059 0.000 1.048 80 V CB -1.170 30.616 31.823 -0.061 0.000 0.666 80 V HN 0.602 nan 8.190 nan 0.000 0.456 81 A N 0.206 122.993 122.820 -0.055 0.000 1.930 81 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 81 A C 2.239 179.802 177.584 -0.034 0.000 1.175 81 A CA 2.080 54.085 52.037 -0.053 0.000 0.627 81 A CB -0.429 18.552 19.000 -0.031 0.000 0.815 81 A HN 0.498 nan 8.150 nan 0.000 0.443 82 K N -0.081 120.305 120.400 -0.023 0.000 2.057 82 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 82 K C 1.843 178.440 176.600 -0.005 0.000 1.049 82 K CA 1.305 57.587 56.287 -0.009 0.000 0.931 82 K CB -0.382 32.114 32.500 -0.007 0.000 0.714 82 K HN 0.384 nan 8.250 nan 0.000 0.440 83 L N 0.136 121.348 121.223 -0.018 0.000 2.005 83 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 83 L C 2.250 179.129 176.870 0.015 0.000 1.072 83 L CA 1.901 56.736 54.840 -0.009 0.000 0.744 83 L CB -0.971 41.072 42.059 -0.027 0.000 0.895 83 L HN 0.391 nan 8.230 nan 0.000 0.433 84 A N -0.440 122.353 122.820 -0.045 0.000 1.903 84 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 84 A C 2.027 179.679 177.584 0.113 0.000 1.191 84 A CA 1.791 53.778 52.037 -0.083 0.000 0.638 84 A CB -0.526 18.290 19.000 -0.306 0.000 0.823 84 A HN 0.585 nan 8.150 nan 0.000 0.451 85 Q N -0.214 119.622 119.800 0.061 0.000 2.079 85 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 85 Q C 1.995 178.049 176.000 0.090 0.000 0.974 85 Q CA 1.779 57.632 55.803 0.083 0.000 0.840 85 Q CB -0.432 28.332 28.738 0.043 0.000 0.898 85 Q HN 0.764 nan 8.270 nan 0.000 0.430 86 K N 0.436 120.876 120.400 0.067 0.000 2.063 86 K HA -0.075 4.244 4.320 -0.000 0.000 0.208 86 K C 2.262 178.907 176.600 0.075 0.000 1.048 86 K CA 0.948 57.267 56.287 0.054 0.000 0.928 86 K CB -0.195 32.325 32.500 0.032 0.000 0.713 86 K HN 0.116 nan 8.250 nan 0.000 0.442 87 L N 0.984 122.287 121.223 0.134 0.000 2.083 87 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 87 L C 2.275 179.207 176.870 0.102 0.000 1.083 87 L CA 1.286 56.221 54.840 0.157 0.000 0.752 87 L CB -0.370 41.904 42.059 0.359 0.000 0.899 87 L HN 0.141 nan 8.230 nan 0.000 0.433 88 K N 0.208 120.716 120.400 0.178 0.000 2.057 88 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 88 K C 2.212 178.831 176.600 0.032 0.000 1.049 88 K CA 1.753 58.095 56.287 0.093 0.000 0.931 88 K CB -0.243 32.352 32.500 0.158 0.000 0.714 88 K HN 0.356 nan 8.250 nan 0.000 0.440 89 S N 1.212 116.938 115.700 0.043 0.000 2.584 89 S HA -0.092 4.378 4.470 -0.000 0.000 0.240 89 S C 1.417 176.020 174.600 0.005 0.000 0.975 89 S CA 0.776 58.989 58.200 0.021 0.000 0.949 89 S CB -0.737 62.477 63.200 0.024 0.000 0.761 89 S HN 0.467 nan 8.310 nan 0.000 0.536 90 I N -3.934 116.633 120.570 -0.004 0.000 3.569 90 I HA 0.681 4.851 4.170 -0.000 0.000 0.334 90 I C 0.968 177.061 176.117 -0.040 0.000 1.570 90 I CA -0.231 61.059 61.300 -0.017 0.000 1.082 90 I CB 0.025 38.017 38.000 -0.014 0.000 1.323 90 I HN 0.183 nan 8.210 nan 0.000 0.489 91 G N 1.367 110.138 108.800 -0.048 0.000 2.148 91 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 91 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 91 G C 0.139 174.956 174.900 -0.139 0.000 0.981 91 G CA 0.172 45.227 45.100 -0.074 0.000 0.670 91 G HN 0.371 nan 8.290 nan 0.000 0.528 92 V N 1.072 120.873 119.914 -0.189 0.000 2.427 92 V HA 0.383 4.503 4.120 -0.000 0.000 0.268 92 V C 0.683 176.394 176.094 -0.639 0.000 1.046 92 V CA 0.192 62.248 62.300 -0.408 0.000 0.970 92 V CB 1.067 32.639 31.823 -0.417 0.000 1.001 92 V HN 0.372 nan 8.190 nan 0.000 0.476 93 K N 4.821 124.873 120.400 -0.579 0.000 2.156 93 K HA 0.678 4.998 4.320 -0.000 0.000 0.254 93 K C -1.276 174.963 176.600 -0.601 0.000 0.950 93 K CA -0.391 55.638 56.287 -0.431 0.000 0.849 93 K CB 1.683 34.073 32.500 -0.183 0.000 1.100 93 K HN 0.421 nan 8.250 nan 0.000 0.434 94 F N 2.848 122.817 119.950 0.032 0.000 2.427 94 F HA 0.219 4.746 4.527 -0.000 0.000 0.348 94 F C 1.351 177.171 175.800 0.033 0.000 1.125 94 F CA -0.957 57.073 58.000 0.050 0.000 0.989 94 F CB 1.364 40.404 39.000 0.065 0.000 1.165 94 F HN 0.455 nan 8.300 nan 0.000 0.442 95 K N 2.926 123.427 120.400 0.169 0.000 2.001 95 K HA 0.033 4.353 4.320 -0.000 0.000 0.208 95 K C 0.510 177.139 176.600 0.049 0.000 1.048 95 K CA 1.026 57.360 56.287 0.078 0.000 0.932 95 K CB -0.021 32.504 32.500 0.041 0.000 0.715 95 K HN 0.464 nan 8.250 nan 0.000 0.437 96 R N 0.675 121.196 120.500 0.034 0.000 2.606 96 R HA 0.541 4.881 4.340 -0.000 0.000 0.249 96 R C -0.182 176.125 176.300 0.013 0.000 1.127 96 R CA -0.402 55.628 56.100 -0.117 0.000 1.133 96 R CB 0.601 30.545 30.300 -0.593 0.000 1.243 96 R HN 0.226 nan 8.270 nan 0.000 0.558 97 A N 1.703 124.495 122.820 -0.047 0.000 2.327 97 A HA 0.430 4.750 4.320 -0.000 0.000 0.283 97 A C -2.175 175.528 177.584 0.197 0.000 1.127 97 A CA -1.596 50.466 52.037 0.042 0.000 0.810 97 A CB 0.077 19.083 19.000 0.011 0.000 1.066 97 A HN 0.309 nan 8.150 nan 0.000 0.492 98 P HA 0.078 nan 4.420 nan 0.000 0.268 98 P C -0.678 176.745 177.300 0.205 0.000 1.204 98 P CA 0.180 63.368 63.100 0.148 0.000 0.768 98 P CB 0.397 32.066 31.700 -0.052 0.000 0.842 99 Q N 3.641 123.579 119.800 0.230 0.000 2.421 99 Q HA 0.325 4.665 4.340 -0.000 0.000 0.242 99 Q C -0.879 175.132 176.000 0.018 0.000 1.024 99 Q CA -0.348 55.559 55.803 0.173 0.000 0.891 99 Q CB -0.001 28.894 28.738 0.262 0.000 1.222 99 Q HN 0.439 nan 8.270 nan 0.000 0.483 100 I N 3.857 124.441 120.570 0.023 0.000 2.315 100 I HA 0.299 4.468 4.170 -0.000 0.000 0.291 100 I C -0.600 175.523 176.117 0.010 0.000 1.006 100 I CA -0.543 60.757 61.300 -0.001 0.000 1.265 100 I CB 1.181 39.178 38.000 -0.004 0.000 1.387 100 I HN 0.435 nan 8.210 nan 0.000 0.475 101 D N 6.357 126.759 120.400 0.003 0.000 2.593 101 D HA 0.218 4.858 4.640 -0.000 0.000 0.251 101 D C -0.341 175.964 176.300 0.009 0.000 1.140 101 D CA -0.370 53.636 54.000 0.010 0.000 0.855 101 D CB 2.860 43.666 40.800 0.009 0.000 1.267 101 D HN 0.062 nan 8.370 nan 0.000 0.532 102 V N 3.329 123.252 119.914 0.016 0.000 2.493 102 V HA -0.079 4.041 4.120 -0.000 0.000 0.292 102 V C 1.349 177.453 176.094 0.017 0.000 1.016 102 V CA 0.604 62.914 62.300 0.017 0.000 1.097 102 V CB 1.011 32.851 31.823 0.028 0.000 0.947 102 V HN 0.443 nan 8.190 nan 0.000 0.479 103 Q N 3.363 123.170 119.800 0.011 0.000 2.373 103 Q HA 0.205 4.545 4.340 -0.000 0.000 0.210 103 Q C 0.503 176.512 176.000 0.014 0.000 0.913 103 Q CA 0.374 56.184 55.803 0.011 0.000 0.911 103 Q CB 0.378 29.120 28.738 0.007 0.000 1.040 103 Q HN 0.795 nan 8.270 nan 0.000 0.521 104 N N -0.592 118.115 118.700 0.011 0.000 2.710 104 N HA 0.332 5.072 4.740 -0.000 0.000 0.257 104 N C -1.790 173.718 175.510 -0.004 0.000 1.140 104 N CA -0.077 52.980 53.050 0.012 0.000 0.953 104 N CB 1.347 39.835 38.487 0.002 0.000 1.664 104 N HN -0.155 nan 8.380 nan 0.000 0.497 105 M N 1.891 121.499 119.600 0.013 0.000 2.395 105 M HA 0.537 5.017 4.480 -0.000 0.000 0.307 105 M C -1.186 175.078 176.300 -0.060 0.000 1.091 105 M CA -1.019 54.239 55.300 -0.069 0.000 0.919 105 M CB 2.305 34.913 32.600 0.013 0.000 1.662 105 M HN 0.162 nan 8.290 nan 0.000 0.440 106 V N 3.279 123.065 119.914 -0.213 0.000 2.487 106 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 106 V C -1.181 174.756 176.094 -0.261 0.000 1.028 106 V CA -0.504 61.732 62.300 -0.107 0.000 0.860 106 V CB 1.568 33.347 31.823 -0.073 0.000 0.991 106 V HN 0.610 nan 8.190 nan 0.000 0.427 107 F N 2.486 122.416 119.950 -0.034 0.000 2.495 107 F HA 0.635 5.162 4.527 -0.000 0.000 0.327 107 F C 0.719 176.486 175.800 -0.054 0.000 1.103 107 F CA -0.427 57.541 58.000 -0.054 0.000 0.949 107 F CB 2.279 41.211 39.000 -0.114 0.000 1.142 107 F HN 0.527 nan 8.300 nan 0.000 0.457 108 S N 1.134 116.906 115.700 0.120 0.000 2.687 108 S HA 0.984 5.454 4.470 -0.000 0.000 0.283 108 S C -0.130 174.504 174.600 0.056 0.000 1.170 108 S CA -0.214 58.034 58.200 0.080 0.000 1.008 108 S CB 1.894 65.127 63.200 0.055 0.000 1.026 108 S HN 1.056 nan 8.310 nan 0.000 0.541 109 G N -0.319 108.502 108.800 0.034 0.000 2.570 109 G HA2 0.533 4.492 3.960 -0.000 0.000 0.310 109 G HA3 0.533 4.492 3.960 -0.000 0.000 0.310 109 G C -2.241 172.668 174.900 0.016 0.000 1.266 109 G CA -0.532 44.558 45.100 -0.017 0.000 0.825 109 G HN 0.927 nan 8.290 nan 0.000 0.483 110 D N -1.379 119.017 120.400 -0.006 0.000 2.931 110 D HA 0.298 4.938 4.640 -0.000 0.000 0.215 110 D C 0.850 177.169 176.300 0.030 0.000 1.297 110 D CA -0.603 53.421 54.000 0.041 0.000 0.892 110 D CB 1.268 42.099 40.800 0.052 0.000 1.642 110 D HN 0.606 nan 8.370 nan 0.000 0.560 111 I N 1.316 121.930 120.570 0.072 0.000 3.812 111 I HA 0.449 4.619 4.170 -0.000 0.000 0.320 111 I C 1.213 177.397 176.117 0.112 0.000 1.276 111 I CA 0.110 61.460 61.300 0.084 0.000 1.164 111 I CB -0.136 37.918 38.000 0.090 0.000 1.009 111 I HN 0.643 nan 8.210 nan 0.000 0.431 112 G N 2.013 110.868 108.800 0.092 0.000 2.160 112 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 112 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 112 G C 0.042 174.945 174.900 0.005 0.000 1.008 112 G CA -0.106 45.026 45.100 0.052 0.000 0.724 112 G HN 0.513 nan 8.290 nan 0.000 0.514 113 R N -0.068 120.425 120.500 -0.010 0.000 2.564 113 R HA 0.319 4.659 4.340 -0.000 0.000 0.284 113 R C -0.227 175.844 176.300 -0.382 0.000 1.031 113 R CA -0.762 55.182 56.100 -0.260 0.000 0.904 113 R CB 1.374 31.393 30.300 -0.468 0.000 1.199 113 R HN 0.391 nan 8.270 nan 0.000 0.443 114 E N 1.832 121.819 120.200 -0.354 0.000 2.374 114 E HA 0.350 4.700 4.350 -0.000 0.000 0.260 114 E C -0.587 175.683 176.600 -0.550 0.000 1.101 114 E CA 0.171 56.439 56.400 -0.221 0.000 0.907 114 E CB 0.826 30.463 29.700 -0.105 0.000 1.014 114 E HN 0.204 nan 8.360 nan 0.000 0.427 115 F N 0.413 120.362 119.950 -0.001 0.000 2.626 115 F HA 0.213 4.740 4.527 -0.000 0.000 0.311 115 F C 0.275 176.060 175.800 -0.025 0.000 1.088 115 F CA -1.014 56.972 58.000 -0.023 0.000 0.949 115 F CB 1.423 40.395 39.000 -0.047 0.000 1.322 115 F HN 0.207 nan 8.300 nan 0.000 0.461 116 N N 2.568 121.362 118.700 0.158 0.000 2.546 116 N HA 0.282 5.022 4.740 -0.000 0.000 0.238 116 N C 0.494 176.002 175.510 -0.003 0.000 0.984 116 N CA -0.073 53.014 53.050 0.062 0.000 0.935 116 N CB 0.892 39.398 38.487 0.032 0.000 1.122 116 N HN 0.698 nan 8.380 nan 0.000 0.510 117 L N 1.590 122.766 121.223 -0.079 0.000 2.131 117 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 117 L C 1.472 177.914 176.870 -0.713 0.000 1.092 117 L CA 0.945 55.559 54.840 -0.377 0.000 0.759 117 L CB -0.106 41.732 42.059 -0.368 0.000 0.903 117 L HN 0.504 nan 8.230 nan 0.000 0.435 118 D N -0.070 120.095 120.400 -0.393 0.000 2.097 118 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 118 D C 2.284 178.495 176.300 -0.149 0.000 0.984 118 D CA 1.289 55.159 54.000 -0.217 0.000 0.826 118 D CB 0.204 41.030 40.800 0.044 0.000 0.973 118 D HN 0.155 nan 8.370 nan 0.000 0.460 119 V N 1.193 121.052 119.914 -0.091 0.000 2.307 119 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 119 V C 2.723 178.777 176.094 -0.066 0.000 1.045 119 V CA 0.926 63.201 62.300 -0.041 0.000 1.024 119 V CB -0.432 31.392 31.823 0.001 0.000 0.651 119 V HN 0.025 nan 8.190 nan 0.000 0.449 120 V N 0.514 120.369 119.914 -0.098 0.000 2.250 120 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 120 V C 2.722 178.715 176.094 -0.168 0.000 1.060 120 V CA 2.422 64.646 62.300 -0.126 0.000 1.030 120 V CB -1.195 30.510 31.823 -0.197 0.000 0.643 120 V HN 0.585 nan 8.190 nan 0.000 0.445 121 A N -0.915 121.757 122.820 -0.247 0.000 1.972 121 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 121 A C 2.191 179.737 177.584 -0.063 0.000 1.169 121 A CA 1.679 53.617 52.037 -0.166 0.000 0.635 121 A CB -0.450 18.406 19.000 -0.240 0.000 0.810 121 A HN 0.527 nan 8.150 nan 0.000 0.446 122 L N -1.000 120.192 121.223 -0.051 0.000 2.179 122 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 122 L C 2.577 179.443 176.870 -0.006 0.000 1.096 122 L CA 1.491 56.328 54.840 -0.005 0.000 0.779 122 L CB -0.360 41.705 42.059 0.010 0.000 0.922 122 L HN 0.362 nan 8.230 nan 0.000 0.443 123 T N -0.489 114.050 114.554 -0.025 0.000 2.852 123 T HA 0.079 4.428 4.350 -0.000 0.000 0.256 123 T C 0.950 175.557 174.700 -0.156 0.000 1.038 123 T CA 0.101 62.203 62.100 0.002 0.000 1.141 123 T CB -0.006 68.892 68.868 0.050 0.000 0.869 123 T HN -0.020 nan 8.240 nan 0.000 0.439 124 L N 3.576 124.634 121.223 -0.275 0.000 2.490 124 L HA 0.087 4.426 4.340 -0.000 0.000 0.274 124 L C -0.724 175.925 176.870 -0.368 0.000 1.201 124 L CA -1.207 53.327 54.840 -0.510 0.000 0.869 124 L CB 0.592 42.481 42.059 -0.284 0.000 1.123 124 L HN 0.112 nan 8.230 nan 0.000 0.484 125 P HA -0.153 nan 4.420 nan 0.000 0.220 125 P C 0.016 177.265 177.300 -0.085 0.000 1.148 125 P CA 1.179 64.185 63.100 -0.155 0.000 0.803 125 P CB 0.389 32.055 31.700 -0.058 0.000 0.782 126 N N -0.499 118.142 118.700 -0.099 0.000 2.699 126 N HA 0.287 5.027 4.740 -0.000 0.000 0.271 126 N C -1.382 174.083 175.510 -0.075 0.000 1.216 126 N CA -0.436 52.567 53.050 -0.078 0.000 0.844 126 N CB 1.408 39.835 38.487 -0.100 0.000 1.462 126 N HN 0.120 nan 8.380 nan 0.000 0.555 127 C N 0.846 120.130 119.300 -0.027 0.000 3.320 127 C HA 0.644 5.104 4.460 -0.000 0.000 0.335 127 C C -1.186 173.844 174.990 0.066 0.000 1.430 127 C CA -0.743 58.288 59.018 0.021 0.000 1.271 127 C CB 1.601 29.381 27.740 0.066 0.000 1.609 127 C HN 0.616 nan 8.230 nan 0.000 0.457 128 E N -0.000 120.282 120.200 0.138 0.000 2.222 128 E HA 0.589 4.939 4.350 -0.000 0.000 0.267 128 E C -2.117 174.790 176.600 0.512 0.000 0.884 128 E CA -0.349 56.213 56.400 0.270 0.000 0.764 128 E CB 2.603 32.450 29.700 0.246 0.000 1.169 128 E HN 0.683 nan 8.360 nan 0.000 0.413 129 Y N 1.679 122.114 120.300 0.225 0.000 2.294 129 Y HA 0.197 4.747 4.550 -0.000 0.000 0.329 129 Y C -1.435 174.306 175.900 -0.266 0.000 1.135 129 Y CA -0.458 57.651 58.100 0.015 0.000 1.213 129 Y CB 1.124 39.584 38.460 -0.000 0.000 1.141 129 Y HN 0.517 nan 8.280 nan 0.000 0.446 130 E N 8.397 127.893 120.200 -1.173 0.000 3.132 130 E HA 0.195 4.545 4.350 -0.000 0.000 0.241 130 E C -2.260 173.635 176.600 -1.175 0.000 1.196 130 E CA -1.793 53.994 56.400 -1.022 0.000 0.869 130 E CB 1.359 30.621 29.700 -0.730 0.000 1.387 130 E HN 0.413 nan 8.360 nan 0.000 0.393 131 P HA -0.177 nan 4.420 nan 0.000 0.219 131 P C 0.657 177.754 177.300 -0.338 0.000 1.146 131 P CA 1.189 63.932 63.100 -0.595 0.000 0.808 131 P CB 0.529 31.933 31.700 -0.493 0.000 0.779 132 E N -0.597 119.414 120.200 -0.316 0.000 2.371 132 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 132 E C 2.228 178.741 176.600 -0.146 0.000 1.012 132 E CA 0.612 56.905 56.400 -0.178 0.000 0.860 132 E CB -0.402 29.213 29.700 -0.142 0.000 0.811 132 E HN 0.453 nan 8.360 nan 0.000 0.502 133 Q N -0.350 119.316 119.800 -0.223 0.000 2.390 133 Q HA 0.075 4.415 4.340 -0.000 0.000 0.216 133 Q C -0.407 175.607 176.000 0.023 0.000 0.916 133 Q CA 0.323 56.063 55.803 -0.106 0.000 0.911 133 Q CB 0.454 29.126 28.738 -0.109 0.000 1.035 133 Q HN 0.208 nan 8.270 nan 0.000 0.541 134 F N -0.691 119.240 119.950 -0.031 0.000 2.650 134 F HA 0.718 5.245 4.527 -0.000 0.000 0.310 134 F C -3.140 172.685 175.800 0.041 0.000 1.112 134 F CA -2.963 55.045 58.000 0.013 0.000 0.986 134 F CB 0.784 39.795 39.000 0.018 0.000 1.285 134 F HN -0.167 nan 8.300 nan 0.000 0.440 135 P HA 0.520 nan 4.420 nan 0.000 0.276 135 P C 0.145 177.801 177.300 0.593 0.000 1.244 135 P CA 0.492 63.823 63.100 0.387 0.000 0.801 135 P CB 1.521 33.434 31.700 0.355 0.000 1.006 136 G N 0.037 109.124 108.800 0.478 0.000 2.829 136 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.628 136 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.628 136 G C -1.137 173.970 174.900 0.345 0.000 1.412 136 G CA -0.592 44.604 45.100 0.161 0.000 0.864 136 G HN 0.494 nan 8.290 nan 0.000 0.544 137 V N 0.951 120.914 119.914 0.082 0.000 2.483 137 V HA 0.569 4.689 4.120 -0.000 0.000 0.295 137 V C 0.900 177.009 176.094 0.026 0.000 1.035 137 V CA -0.606 61.801 62.300 0.178 0.000 0.896 137 V CB 1.629 33.420 31.823 -0.054 0.000 0.986 137 V HN 0.653 nan 8.190 nan 0.000 0.447 138 I N 4.910 125.526 120.570 0.077 0.000 2.325 138 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 138 I C -1.005 175.119 176.117 0.013 0.000 1.019 138 I CA -0.377 60.879 61.300 -0.073 0.000 1.302 138 I CB 0.726 38.593 38.000 -0.222 0.000 1.401 138 I HN 0.632 nan 8.210 nan 0.000 0.485 139 Y N 7.277 127.492 120.300 -0.142 0.000 2.338 139 Y HA 0.475 5.025 4.550 -0.000 0.000 0.328 139 Y C -0.475 175.360 175.900 -0.108 0.000 0.965 139 Y CA -0.771 57.253 58.100 -0.127 0.000 1.208 139 Y CB 0.727 39.095 38.460 -0.153 0.000 1.132 139 Y HN 0.463 nan 8.280 nan 0.000 0.469 140 R N 4.828 125.042 120.500 -0.477 0.000 2.368 140 R HA 0.618 4.958 4.340 -0.000 0.000 0.302 140 R C -1.243 174.744 176.300 -0.521 0.000 1.002 140 R CA -0.997 54.886 56.100 -0.361 0.000 0.929 140 R CB 1.841 31.997 30.300 -0.240 0.000 1.073 140 R HN 0.429 nan 8.270 nan 0.000 0.464 141 V N 3.604 123.360 119.914 -0.262 0.000 2.483 141 V HA 0.144 4.264 4.120 -0.000 0.000 0.295 141 V C 0.484 176.513 176.094 -0.107 0.000 1.035 141 V CA -0.538 61.663 62.300 -0.164 0.000 0.896 141 V CB 1.819 33.638 31.823 -0.006 0.000 0.986 141 V HN 0.702 nan 8.190 nan 0.000 0.447 142 K N 1.895 122.243 120.400 -0.087 0.000 2.044 142 K HA 0.155 4.474 4.320 -0.000 0.000 0.204 142 K C 0.250 176.834 176.600 -0.027 0.000 1.045 142 K CA 0.889 57.142 56.287 -0.057 0.000 0.951 142 K CB 0.118 32.587 32.500 -0.051 0.000 0.738 142 K HN 0.635 nan 8.250 nan 0.000 0.443 143 E N 0.485 120.677 120.200 -0.013 0.000 2.255 143 E HA 0.240 4.590 4.350 -0.000 0.000 0.256 143 E C -2.692 173.917 176.600 0.016 0.000 0.887 143 E CA -2.237 54.165 56.400 0.003 0.000 0.782 143 E CB 1.793 31.496 29.700 0.005 0.000 1.214 143 E HN -0.032 nan 8.360 nan 0.000 0.417 144 P HA 0.101 nan 4.420 nan 0.000 0.279 144 P C -0.716 176.587 177.300 0.006 0.000 1.239 144 P CA -0.624 62.486 63.100 0.016 0.000 0.789 144 P CB 0.862 32.578 31.700 0.027 0.000 0.933 145 K N 2.236 122.635 120.400 -0.002 0.000 2.402 145 K HA 0.225 4.545 4.320 -0.000 0.000 0.279 145 K C -0.658 175.938 176.600 -0.006 0.000 1.082 145 K CA 0.420 56.698 56.287 -0.015 0.000 1.080 145 K CB -0.226 32.265 32.500 -0.016 0.000 0.899 145 K HN 0.405 nan 8.250 nan 0.000 0.469 146 S N 2.312 118.002 115.700 -0.017 0.000 2.643 146 S HA 0.429 4.899 4.470 -0.000 0.000 0.270 146 S C -1.851 172.734 174.600 -0.026 0.000 1.166 146 S CA -0.908 57.289 58.200 -0.004 0.000 0.815 146 S CB 1.981 65.192 63.200 0.019 0.000 1.139 146 S HN 0.485 nan 8.310 nan 0.000 0.472 147 V N 2.095 122.000 119.914 -0.016 0.000 2.623 147 V HA 0.644 4.764 4.120 -0.000 0.000 0.304 147 V C -1.783 174.303 176.094 -0.012 0.000 1.054 147 V CA -0.522 61.756 62.300 -0.036 0.000 0.882 147 V CB 1.113 32.896 31.823 -0.067 0.000 1.002 147 V HN 0.809 nan 8.190 nan 0.000 0.424 148 I N 7.060 127.639 120.570 0.015 0.000 2.378 148 I HA 0.429 4.598 4.170 -0.000 0.000 0.291 148 I C -0.887 175.180 176.117 -0.084 0.000 0.992 148 I CA -0.795 60.494 61.300 -0.018 0.000 1.154 148 I CB 1.841 39.837 38.000 -0.008 0.000 1.315 148 I HN 0.467 nan 8.210 nan 0.000 0.448 149 L N 8.023 129.154 121.223 -0.153 0.000 2.272 149 L HA 0.517 4.856 4.340 -0.000 0.000 0.289 149 L C -1.031 175.535 176.870 -0.507 0.000 1.032 149 L CA -0.384 54.273 54.840 -0.304 0.000 0.810 149 L CB 1.297 43.203 42.059 -0.254 0.000 1.205 149 L HN 0.479 nan 8.230 nan 0.000 0.422 150 L N 5.504 126.400 121.223 -0.545 0.000 2.307 150 L HA 0.657 4.997 4.340 -0.000 0.000 0.284 150 L C -1.243 175.232 176.870 -0.660 0.000 1.023 150 L CA 0.152 54.678 54.840 -0.524 0.000 0.810 150 L CB 1.043 42.845 42.059 -0.428 0.000 1.231 150 L HN 0.441 nan 8.230 nan 0.000 0.423 151 F N 1.826 121.791 119.950 0.026 0.000 2.470 151 F HA 0.384 4.910 4.527 -0.000 0.000 0.329 151 F C 1.656 177.524 175.800 0.114 0.000 1.072 151 F CA 0.009 58.055 58.000 0.076 0.000 0.989 151 F CB 1.735 40.779 39.000 0.074 0.000 1.193 151 F HN 0.654 nan 8.300 nan 0.000 0.481 152 S N -0.523 115.362 115.700 0.308 0.000 2.402 152 S HA -0.250 4.219 4.470 -0.000 0.000 0.233 152 S C 1.936 176.682 174.600 0.243 0.000 1.030 152 S CA 1.490 59.840 58.200 0.249 0.000 1.003 152 S CB -1.091 62.218 63.200 0.181 0.000 0.813 152 S HN 0.709 nan 8.310 nan 0.000 0.477 153 S N 1.118 116.958 115.700 0.233 0.000 2.442 153 S HA 0.243 4.713 4.470 -0.000 0.000 0.236 153 S C 1.856 176.571 174.600 0.192 0.000 1.007 153 S CA 0.965 59.265 58.200 0.167 0.000 0.965 153 S CB -1.057 62.226 63.200 0.138 0.000 0.773 153 S HN 1.566 nan 8.310 nan 0.000 0.504 154 G N 0.427 109.410 108.800 0.305 0.000 2.195 154 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.224 154 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.224 154 G C -0.053 174.981 174.900 0.223 0.000 0.990 154 G CA -0.051 45.257 45.100 0.348 0.000 0.639 154 G HN 0.446 nan 8.290 nan 0.000 0.514 155 K N 1.199 121.741 120.400 0.236 0.000 2.350 155 K HA 0.586 4.906 4.320 -0.000 0.000 0.279 155 K C 0.859 177.626 176.600 0.280 0.000 1.027 155 K CA -0.008 56.416 56.287 0.228 0.000 0.969 155 K CB 0.940 33.574 32.500 0.222 0.000 0.954 155 K HN 0.855 nan 8.250 nan 0.000 0.474 156 I N -2.030 118.633 120.570 0.154 0.000 2.892 156 I HA 0.567 4.737 4.170 -0.000 0.000 0.306 156 I C -0.713 175.464 176.117 0.100 0.000 1.078 156 I CA -1.379 59.954 61.300 0.054 0.000 1.032 156 I CB 2.286 40.244 38.000 -0.070 0.000 1.229 156 I HN 0.015 nan 8.210 nan 0.000 0.435 157 V N 3.301 123.256 119.914 0.068 0.000 2.419 157 V HA 0.225 4.345 4.120 -0.000 0.000 0.287 157 V C -0.450 175.665 176.094 0.036 0.000 1.017 157 V CA -0.516 61.839 62.300 0.091 0.000 0.844 157 V CB 1.287 33.205 31.823 0.158 0.000 1.011 157 V HN 0.983 nan 8.190 nan 0.000 0.429 158 C N 4.682 124.013 119.300 0.052 0.000 2.369 158 C HA 0.808 5.268 4.460 -0.000 0.000 0.358 158 C C 0.677 175.732 174.990 0.108 0.000 1.274 158 C CA 0.368 59.417 59.018 0.053 0.000 1.935 158 C CB 0.324 28.075 27.740 0.018 0.000 2.431 158 C HN 0.975 nan 8.230 nan 0.000 0.545 159 S N 2.477 118.216 115.700 0.065 0.000 2.661 159 S HA 0.773 5.243 4.470 -0.000 0.000 0.285 159 S C 0.589 175.217 174.600 0.046 0.000 1.138 159 S CA 0.672 58.907 58.200 0.058 0.000 0.855 159 S CB 1.363 64.574 63.200 0.018 0.000 1.136 159 S HN 2.154 nan 8.310 nan 0.000 0.484 160 G N 0.673 109.497 108.800 0.039 0.000 2.299 160 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.237 160 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.237 160 G C 0.471 175.400 174.900 0.048 0.000 1.027 160 G CA 0.285 45.401 45.100 0.028 0.000 0.619 160 G HN 1.480 nan 8.290 nan 0.000 0.513 161 A N -0.071 122.800 122.820 0.085 0.000 2.313 161 A HA 0.731 5.051 4.320 -0.000 0.000 0.261 161 A C 0.852 178.511 177.584 0.124 0.000 1.090 161 A CA 0.997 53.095 52.037 0.102 0.000 0.807 161 A CB 0.390 19.464 19.000 0.123 0.000 1.055 161 A HN 0.447 nan 8.150 nan 0.000 0.492 162 K N -0.074 120.393 120.400 0.111 0.000 2.536 162 K HA 0.272 4.592 4.320 -0.000 0.000 0.203 162 K C -0.323 176.352 176.600 0.125 0.000 1.063 162 K CA 0.270 56.618 56.287 0.101 0.000 1.063 162 K CB 0.780 33.318 32.500 0.062 0.000 0.843 162 K HN 0.557 nan 8.250 nan 0.000 0.521 163 S N -0.000 115.802 115.700 0.171 0.000 2.537 163 S HA 0.126 4.596 4.470 -0.000 0.000 0.270 163 S C 0.252 174.989 174.600 0.229 0.000 1.142 163 S CA -0.691 57.611 58.200 0.170 0.000 0.870 163 S CB 1.895 65.157 63.200 0.103 0.000 1.112 163 S HN 0.287 nan 8.310 nan 0.000 0.466 164 E N 2.872 123.229 120.200 0.262 0.000 2.152 164 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 164 E C 1.807 178.454 176.600 0.077 0.000 0.983 164 E CA 1.273 57.763 56.400 0.151 0.000 0.818 164 E CB -0.296 29.600 29.700 0.326 0.000 0.758 164 E HN 0.734 nan 8.360 nan 0.000 0.467 165 A N 1.157 124.037 122.820 0.100 0.000 1.902 165 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 165 A C 1.729 179.365 177.584 0.085 0.000 1.181 165 A CA 1.831 53.915 52.037 0.078 0.000 0.623 165 A CB -0.474 18.547 19.000 0.035 0.000 0.818 165 A HN 0.265 nan 8.150 nan 0.000 0.443 166 D N -0.161 120.276 120.400 0.062 0.000 2.178 166 D HA 0.055 4.695 4.640 -0.000 0.000 0.202 166 D C 2.177 178.487 176.300 0.016 0.000 0.974 166 D CA 1.275 55.304 54.000 0.048 0.000 0.841 166 D CB -0.275 40.558 40.800 0.054 0.000 0.953 166 D HN 0.417 nan 8.370 nan 0.000 0.478 167 A N -0.149 122.634 122.820 -0.062 0.000 1.873 167 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 167 A C 2.063 179.508 177.584 -0.231 0.000 1.186 167 A CA 1.000 52.906 52.037 -0.219 0.000 0.616 167 A CB -1.175 17.415 19.000 -0.684 0.000 0.823 167 A HN 0.284 nan 8.150 nan 0.000 0.442 168 W N 0.212 121.347 121.300 -0.275 0.000 2.363 168 W HA -0.087 4.573 4.660 -0.000 0.000 0.296 168 W C 2.271 178.728 176.519 -0.103 0.000 1.212 168 W CA 1.241 58.474 57.345 -0.186 0.000 1.260 168 W CB 0.044 29.402 29.460 -0.169 0.000 1.131 168 W HN 0.271 nan 8.180 nan 0.000 0.530 169 E N -0.194 120.105 120.200 0.165 0.000 2.204 169 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 169 E C 2.124 178.763 176.600 0.065 0.000 0.989 169 E CA 1.207 57.668 56.400 0.102 0.000 0.824 169 E CB -0.619 29.125 29.700 0.074 0.000 0.756 169 E HN 0.269 nan 8.360 nan 0.000 0.477 170 A N 0.653 123.493 122.820 0.034 0.000 1.872 170 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 170 A C 2.548 180.138 177.584 0.009 0.000 1.187 170 A CA 1.156 53.215 52.037 0.036 0.000 0.614 170 A CB -0.606 18.399 19.000 0.009 0.000 0.826 170 A HN 0.131 nan 8.150 nan 0.000 0.442 171 V N 0.207 120.082 119.914 -0.065 0.000 2.407 171 V HA -0.237 3.882 4.120 -0.000 0.000 0.248 171 V C 2.672 178.732 176.094 -0.057 0.000 1.055 171 V CA 2.037 64.266 62.300 -0.119 0.000 1.049 171 V CB -0.819 30.852 31.823 -0.252 0.000 0.662 171 V HN 0.466 nan 8.190 nan 0.000 0.455 172 R N 0.123 120.638 120.500 0.025 0.000 2.073 172 R HA -0.157 4.182 4.340 -0.000 0.000 0.234 172 R C 2.430 178.741 176.300 0.018 0.000 1.134 172 R CA 1.535 57.665 56.100 0.050 0.000 0.952 172 R CB -0.254 30.098 30.300 0.087 0.000 0.850 172 R HN 0.487 nan 8.270 nan 0.000 0.433 173 K N 0.641 121.062 120.400 0.034 0.000 2.097 173 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 173 K C 2.121 178.694 176.600 -0.046 0.000 1.049 173 K CA 0.845 57.169 56.287 0.062 0.000 0.933 173 K CB -0.168 32.421 32.500 0.149 0.000 0.717 173 K HN 0.143 nan 8.250 nan 0.000 0.442 174 L N 1.078 122.176 121.223 -0.210 0.000 1.994 174 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 174 L C 2.070 178.708 176.870 -0.387 0.000 1.071 174 L CA 1.546 55.993 54.840 -0.655 0.000 0.745 174 L CB -0.229 41.477 42.059 -0.588 0.000 0.892 174 L HN 0.265 nan 8.230 nan 0.000 0.431 175 L N -0.649 120.460 121.223 -0.190 0.000 2.046 175 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 175 L C 2.872 179.726 176.870 -0.027 0.000 1.077 175 L CA 0.932 55.724 54.840 -0.081 0.000 0.747 175 L CB -0.659 41.390 42.059 -0.017 0.000 0.896 175 L HN 0.303 nan 8.230 nan 0.000 0.432 176 R N 0.344 120.837 120.500 -0.012 0.000 2.096 176 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 176 R C 2.076 178.409 176.300 0.054 0.000 1.127 176 R CA 1.607 57.724 56.100 0.028 0.000 0.968 176 R CB -0.057 30.266 30.300 0.039 0.000 0.861 176 R HN 0.336 nan 8.270 nan 0.000 0.440 177 E N 0.285 120.503 120.200 0.031 0.000 2.028 177 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 177 E C 2.160 178.850 176.600 0.150 0.000 0.984 177 E CA 0.995 57.459 56.400 0.108 0.000 0.800 177 E CB -0.211 29.480 29.700 -0.014 0.000 0.758 177 E HN 0.244 nan 8.360 nan 0.000 0.448 178 L N 0.567 121.785 121.223 -0.008 0.000 2.042 178 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 178 L C 2.239 179.188 176.870 0.132 0.000 1.076 178 L CA 1.698 56.561 54.840 0.038 0.000 0.749 178 L CB -0.441 41.605 42.059 -0.022 0.000 0.893 178 L HN 0.241 nan 8.230 nan 0.000 0.432 179 D N 0.157 120.615 120.400 0.096 0.000 2.097 179 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 179 D C 2.221 178.560 176.300 0.065 0.000 0.989 179 D CA 1.211 55.258 54.000 0.077 0.000 0.827 179 D CB 0.062 40.893 40.800 0.052 0.000 0.966 179 D HN 0.060 nan 8.370 nan 0.000 0.456 180 K N -1.087 119.361 120.400 0.080 0.000 2.103 180 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 180 K C 0.982 177.470 176.600 -0.187 0.000 1.048 180 K CA 1.122 57.393 56.287 -0.026 0.000 0.930 180 K CB -0.167 32.351 32.500 0.030 0.000 0.716 180 K HN 0.296 nan 8.250 nan 0.000 0.444 181 Y N -0.190 120.117 120.300 0.012 0.000 2.470 181 Y HA 0.215 4.765 4.550 -0.000 0.000 0.284 181 Y C 1.164 177.075 175.900 0.019 0.000 1.188 181 Y CA 0.320 58.428 58.100 0.014 0.000 1.269 181 Y CB 0.620 39.087 38.460 0.012 0.000 1.094 181 Y HN 0.296 nan 8.280 nan 0.000 0.518 182 G N 0.546 109.398 108.800 0.087 0.000 2.203 182 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 182 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 182 G C 0.715 175.670 174.900 0.092 0.000 1.012 182 G CA 0.684 45.823 45.100 0.064 0.000 0.749 182 G HN 0.500 nan 8.290 nan 0.000 0.512 183 L N -1.049 120.259 121.223 0.141 0.000 2.592 183 L HA 0.429 4.769 4.340 -0.000 0.000 0.227 183 L C 1.615 178.601 176.870 0.193 0.000 1.127 183 L CA 0.121 55.067 54.840 0.176 0.000 0.884 183 L CB -0.004 42.183 42.059 0.213 0.000 1.065 183 L HN 0.277 nan 8.230 nan 0.000 0.457 184 L N 0.000 121.300 121.223 0.128 0.000 2.949 184 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 184 L CA 0.000 54.891 54.840 0.085 0.000 0.813 184 L CB 0.000 42.119 42.059 0.100 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502