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 2wh0_1_D DATA FIRST_RESID 2 DATA SEQUENCE DKNELVQKAK LAEQAERYDD MAACMKSVTE QGAELSNEER NLLSVAYKNV DATA SEQUENCE VGARRSSWRV VSSIEXXXXX AEKKQQMARE YREKIETELR DICNDVLSLL DATA SEQUENCE EKFLIPNASQ AESKVFYLKM KGDYYRYLAE VAAGDDKKGI VDQSQQAYQE DATA SEQUENCE AFEISKKEMQ PTHPIRLGLA LNFSVFYYEI LNSPEKACSL AKTAFDEAIA DATA SEQUENCE ELDXLSEESY KDSTLIMQLL RDNLTLWT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.289 176.300 -0.018 0.000 2.045 2 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 3 K N -0.729 119.660 120.400 -0.018 0.000 2.502 3 K HA 0.552 4.872 4.320 -0.000 0.000 0.211 3 K C 1.946 178.536 176.600 -0.017 0.000 1.259 3 K CA 1.474 57.748 56.287 -0.022 0.000 0.983 3 K CB -1.130 31.353 32.500 -0.029 0.000 1.054 3 K HN 0.858 nan 8.250 nan 0.000 0.572 4 N N 1.169 119.860 118.700 -0.013 0.000 2.270 4 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 4 N C 2.228 177.733 175.510 -0.009 0.000 1.016 4 N CA 1.841 54.885 53.050 -0.010 0.000 0.870 4 N CB -0.485 37.997 38.487 -0.008 0.000 0.979 4 N HN 0.766 nan 8.380 nan 0.000 0.431 5 E N 0.953 121.146 120.200 -0.011 0.000 2.028 5 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 5 E C 2.123 178.716 176.600 -0.012 0.000 0.988 5 E CA 1.077 57.470 56.400 -0.011 0.000 0.799 5 E CB -0.837 28.856 29.700 -0.011 0.000 0.755 5 E HN 0.645 nan 8.360 nan 0.000 0.447 6 L N 0.279 121.493 121.223 -0.014 0.000 1.997 6 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 6 L C 2.819 179.683 176.870 -0.011 0.000 1.074 6 L CA 1.734 56.565 54.840 -0.015 0.000 0.763 6 L CB -0.693 41.354 42.059 -0.020 0.000 0.890 6 L HN 0.295 nan 8.230 nan 0.000 0.434 7 V N -0.391 119.518 119.914 -0.008 0.000 2.392 7 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 7 V C 3.049 179.143 176.094 -0.001 0.000 1.059 7 V CA 2.400 64.700 62.300 -0.001 0.000 1.051 7 V CB -1.063 30.761 31.823 0.000 0.000 0.658 7 V HN 0.679 nan 8.190 nan 0.000 0.455 8 Q N -0.102 119.695 119.800 -0.005 0.000 2.172 8 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 8 Q C 2.275 178.269 176.000 -0.009 0.000 0.964 8 Q CA 2.223 58.022 55.803 -0.005 0.000 0.855 8 Q CB -0.834 27.900 28.738 -0.006 0.000 0.918 8 Q HN 0.758 nan 8.270 nan 0.000 0.444 9 K N 0.182 120.575 120.400 -0.012 0.000 2.228 9 K HA 0.521 4.841 4.320 -0.000 0.000 0.202 9 K C 2.506 179.094 176.600 -0.020 0.000 1.051 9 K CA 1.324 57.601 56.287 -0.017 0.000 0.960 9 K CB -0.765 31.724 32.500 -0.018 0.000 0.743 9 K HN 0.842 nan 8.250 nan 0.000 0.458 10 A N 1.318 124.131 122.820 -0.012 0.000 1.898 10 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 10 A C 2.656 180.239 177.584 -0.003 0.000 1.181 10 A CA 2.477 54.509 52.037 -0.007 0.000 0.620 10 A CB -0.711 18.293 19.000 0.006 0.000 0.819 10 A HN 0.621 nan 8.150 nan 0.000 0.442 11 K N -0.822 119.579 120.400 0.001 0.000 2.057 11 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 11 K C 2.218 178.810 176.600 -0.014 0.000 1.050 11 K CA 1.631 57.921 56.287 0.005 0.000 0.935 11 K CB -1.725 30.780 32.500 0.008 0.000 0.715 11 K HN 0.610 nan 8.250 nan 0.000 0.439 12 L N 0.421 121.631 121.223 -0.023 0.000 2.131 12 L HA 0.073 4.413 4.340 -0.000 0.000 0.210 12 L C 2.873 179.706 176.870 -0.062 0.000 1.092 12 L CA 2.043 56.862 54.840 -0.035 0.000 0.759 12 L CB -1.038 41.003 42.059 -0.030 0.000 0.903 12 L HN 0.725 nan 8.230 nan 0.000 0.435 13 A N -1.144 121.633 122.820 -0.071 0.000 1.898 13 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 13 A C 2.263 179.718 177.584 -0.216 0.000 1.181 13 A CA 1.604 53.568 52.037 -0.121 0.000 0.620 13 A CB -0.698 18.245 19.000 -0.095 0.000 0.819 13 A HN 0.710 nan 8.150 nan 0.000 0.442 14 E N -0.007 120.104 120.200 -0.149 0.000 2.118 14 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 14 E C 2.128 178.626 176.600 -0.171 0.000 0.992 14 E CA 1.556 57.859 56.400 -0.162 0.000 0.804 14 E CB -0.167 29.570 29.700 0.063 0.000 0.741 14 E HN 0.803 nan 8.360 nan 0.000 0.458 15 Q N -0.148 119.594 119.800 -0.097 0.000 2.046 15 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 15 Q C 2.116 178.056 176.000 -0.100 0.000 0.975 15 Q CA 1.246 57.010 55.803 -0.066 0.000 0.836 15 Q CB -0.163 28.552 28.738 -0.039 0.000 0.896 15 Q HN 0.273 nan 8.270 nan 0.000 0.428 16 A N 0.985 123.726 122.820 -0.131 0.000 2.239 16 A HA -0.079 4.241 4.320 -0.000 0.000 0.209 16 A C 0.192 177.654 177.584 -0.204 0.000 1.171 16 A CA 0.357 52.315 52.037 -0.131 0.000 0.768 16 A CB -0.342 18.593 19.000 -0.109 0.000 0.790 16 A HN 0.446 nan 8.150 nan 0.000 0.478 17 E N -1.198 118.789 120.200 -0.355 0.000 2.440 17 E HA -0.220 4.130 4.350 -0.000 0.000 0.246 17 E C -0.316 175.957 176.600 -0.545 0.000 1.165 17 E CA 0.511 56.551 56.400 -0.599 0.000 0.726 17 E CB -1.258 28.322 29.700 -0.200 0.000 1.271 17 E HN 0.692 nan 8.360 nan 0.000 0.397 18 R N 0.611 120.826 120.500 -0.476 0.000 3.070 18 R HA 0.155 4.495 4.340 -0.000 0.000 0.252 18 R C 0.084 176.245 176.300 -0.230 0.000 1.370 18 R CA -0.294 55.656 56.100 -0.251 0.000 1.482 18 R CB 0.190 30.401 30.300 -0.148 0.000 1.220 18 R HN 0.174 nan 8.270 nan 0.000 0.622 19 Y N 0.260 120.544 120.300 -0.026 0.000 2.509 19 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 19 Y C 1.128 176.977 175.900 -0.086 0.000 1.133 19 Y CA 1.009 59.082 58.100 -0.046 0.000 1.283 19 Y CB 0.163 38.606 38.460 -0.029 0.000 1.001 19 Y HN 0.422 nan 8.280 nan 0.000 0.555 20 D N -0.580 119.849 120.400 0.049 0.000 2.162 20 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 20 D C 1.544 177.819 176.300 -0.042 0.000 0.967 20 D CA 1.273 55.264 54.000 -0.015 0.000 0.840 20 D CB -0.093 40.709 40.800 0.003 0.000 0.972 20 D HN 0.151 nan 8.370 nan 0.000 0.482 21 D N -0.085 120.292 120.400 -0.038 0.000 2.144 21 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 21 D C 1.815 178.086 176.300 -0.048 0.000 0.984 21 D CA 0.577 54.550 54.000 -0.044 0.000 0.834 21 D CB -0.142 40.627 40.800 -0.053 0.000 0.955 21 D HN 0.195 nan 8.370 nan 0.000 0.465 22 M N 0.051 119.625 119.600 -0.043 0.000 2.156 22 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 22 M C 1.961 178.227 176.300 -0.057 0.000 1.067 22 M CA 1.266 56.554 55.300 -0.019 0.000 1.131 22 M CB 0.141 32.776 32.600 0.059 0.000 1.368 22 M HN 0.002 nan 8.290 nan 0.000 0.416 23 A N 0.319 123.051 122.820 -0.146 0.000 1.902 23 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 23 A C 2.258 179.726 177.584 -0.193 0.000 1.181 23 A CA 1.763 53.576 52.037 -0.372 0.000 0.623 23 A CB -1.101 17.483 19.000 -0.692 0.000 0.818 23 A HN 0.630 nan 8.150 nan 0.000 0.443 24 A N -1.250 121.507 122.820 -0.105 0.000 2.019 24 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 24 A C 2.213 179.783 177.584 -0.024 0.000 1.164 24 A CA 1.681 53.694 52.037 -0.040 0.000 0.644 24 A CB -1.033 17.950 19.000 -0.028 0.000 0.805 24 A HN 0.603 nan 8.150 nan 0.000 0.449 25 C N -1.276 118.006 119.300 -0.029 0.000 2.505 25 C HA 0.042 4.502 4.460 -0.000 0.000 0.279 25 C C 2.673 177.658 174.990 -0.009 0.000 1.316 25 C CA 0.923 59.930 59.018 -0.018 0.000 1.720 25 C CB -0.716 27.014 27.740 -0.017 0.000 2.050 25 C HN 0.567 nan 8.230 nan 0.000 0.493 26 M N 1.395 120.998 119.600 0.005 0.000 2.447 26 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 26 M C 2.318 178.652 176.300 0.057 0.000 1.095 26 M CA 1.262 56.584 55.300 0.036 0.000 1.125 26 M CB -1.520 31.122 32.600 0.070 0.000 1.389 26 M HN 0.500 nan 8.290 nan 0.000 0.459 27 K N 0.045 120.489 120.400 0.073 0.000 2.155 27 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 27 K C 2.231 178.815 176.600 -0.026 0.000 1.052 27 K CA 1.624 57.961 56.287 0.083 0.000 0.948 27 K CB -1.064 31.526 32.500 0.151 0.000 0.728 27 K HN 0.335 nan 8.250 nan 0.000 0.448 28 S N 0.320 116.001 115.700 -0.031 0.000 2.357 28 S HA -0.083 4.387 4.470 -0.000 0.000 0.221 28 S C 2.167 176.706 174.600 -0.101 0.000 1.031 28 S CA 1.176 59.338 58.200 -0.064 0.000 0.982 28 S CB -0.162 63.014 63.200 -0.039 0.000 0.853 28 S HN 0.326 nan 8.310 nan 0.000 0.458 29 V N 1.648 121.517 119.914 -0.074 0.000 2.332 29 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 29 V C 2.520 178.527 176.094 -0.144 0.000 1.055 29 V CA 2.160 64.411 62.300 -0.081 0.000 1.038 29 V CB -1.165 30.635 31.823 -0.038 0.000 0.651 29 V HN 0.512 nan 8.190 nan 0.000 0.450 30 T N -0.569 113.882 114.554 -0.171 0.000 2.708 30 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 30 T C 1.713 175.968 174.700 -0.741 0.000 1.037 30 T CA 1.614 63.538 62.100 -0.293 0.000 1.146 30 T CB -0.245 68.517 68.868 -0.176 0.000 0.865 30 T HN 0.594 nan 8.240 nan 0.000 0.435 31 E N 0.752 120.490 120.200 -0.771 0.000 2.418 31 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 31 E C 2.758 179.026 176.600 -0.553 0.000 1.026 31 E CA 0.669 56.437 56.400 -1.054 0.000 0.862 31 E CB -0.171 29.253 29.700 -0.461 0.000 0.799 31 E HN 0.627 nan 8.360 nan 0.000 0.518 32 Q N 0.474 120.065 119.800 -0.348 0.000 2.170 32 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 32 Q C 2.000 177.903 176.000 -0.161 0.000 0.976 32 Q CA 1.847 57.538 55.803 -0.187 0.000 0.858 32 Q CB -0.610 28.053 28.738 -0.125 0.000 0.907 32 Q HN 0.482 nan 8.270 nan 0.000 0.433 33 G N -2.238 106.423 108.800 -0.231 0.000 2.307 33 G HA2 0.209 4.169 3.960 -0.000 0.000 0.210 33 G HA3 0.209 4.169 3.960 -0.000 0.000 0.210 33 G C 0.641 175.538 174.900 -0.004 0.000 1.005 33 G CA 0.271 45.325 45.100 -0.078 0.000 0.634 33 G HN 1.649 nan 8.290 nan 0.000 0.496 34 A N 0.668 123.470 122.820 -0.030 0.000 2.354 34 A HA 0.633 4.953 4.320 -0.000 0.000 0.269 34 A C 0.510 178.096 177.584 0.003 0.000 1.109 34 A CA 0.693 52.728 52.037 -0.004 0.000 0.800 34 A CB 0.382 19.376 19.000 -0.010 0.000 1.045 34 A HN 0.847 nan 8.150 nan 0.000 0.489 35 E N 2.071 122.284 120.200 0.021 0.000 2.694 35 E HA 0.076 4.426 4.350 -0.000 0.000 0.250 35 E C -0.560 176.060 176.600 0.034 0.000 0.963 35 E CA 0.081 56.503 56.400 0.037 0.000 0.949 35 E CB -0.048 29.679 29.700 0.045 0.000 0.911 35 E HN 0.507 nan 8.360 nan 0.000 0.500 36 L N 3.864 125.118 121.223 0.053 0.000 2.452 36 L HA 0.121 4.461 4.340 -0.000 0.000 0.267 36 L C 0.990 177.876 176.870 0.027 0.000 1.188 36 L CA -0.566 54.298 54.840 0.041 0.000 0.821 36 L CB 0.835 42.935 42.059 0.067 0.000 1.102 36 L HN 0.634 nan 8.230 nan 0.000 0.470 37 S N 0.653 116.355 115.700 0.002 0.000 2.634 37 S HA 0.114 4.584 4.470 -0.000 0.000 0.261 37 S C 0.707 175.274 174.600 -0.055 0.000 1.271 37 S CA -0.556 57.632 58.200 -0.020 0.000 0.985 37 S CB 0.604 63.795 63.200 -0.015 0.000 0.968 37 S HN 0.669 nan 8.310 nan 0.000 0.568 38 N N 0.317 118.970 118.700 -0.079 0.000 2.309 38 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 38 N C 1.797 177.249 175.510 -0.097 0.000 1.018 38 N CA 0.910 53.877 53.050 -0.138 0.000 0.876 38 N CB -0.100 38.318 38.487 -0.116 0.000 0.972 38 N HN 0.822 nan 8.380 nan 0.000 0.434 39 E N 1.861 122.034 120.200 -0.045 0.000 2.028 39 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 39 E C 1.428 178.028 176.600 0.000 0.000 0.984 39 E CA 1.016 57.407 56.400 -0.015 0.000 0.800 39 E CB 0.153 29.851 29.700 -0.004 0.000 0.758 39 E HN 0.327 nan 8.360 nan 0.000 0.448 40 E N 0.554 120.755 120.200 0.001 0.000 2.110 40 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 40 E C 2.270 178.896 176.600 0.044 0.000 0.988 40 E CA 0.982 57.396 56.400 0.023 0.000 0.804 40 E CB -0.196 29.515 29.700 0.017 0.000 0.745 40 E HN 0.185 nan 8.360 nan 0.000 0.458 41 R N 1.214 121.719 120.500 0.008 0.000 2.088 41 R HA -0.190 4.150 4.340 -0.000 0.000 0.232 41 R C 1.757 178.100 176.300 0.071 0.000 1.136 41 R CA 1.997 58.102 56.100 0.008 0.000 0.926 41 R CB -0.282 29.869 30.300 -0.249 0.000 0.837 41 R HN 0.122 nan 8.270 nan 0.000 0.429 42 N N 0.979 119.689 118.700 0.016 0.000 2.205 42 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 42 N C 1.939 177.536 175.510 0.145 0.000 1.015 42 N CA 1.137 54.266 53.050 0.132 0.000 0.862 42 N CB -0.362 38.176 38.487 0.085 0.000 0.986 42 N HN 0.281 nan 8.380 nan 0.000 0.429 43 L N 0.213 121.499 121.223 0.105 0.000 1.970 43 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 43 L C 2.285 179.240 176.870 0.142 0.000 1.071 43 L CA 0.934 55.839 54.840 0.108 0.000 0.751 43 L CB -0.510 41.594 42.059 0.074 0.000 0.889 43 L HN 0.145 nan 8.230 nan 0.000 0.432 44 L N -0.808 120.511 121.223 0.159 0.000 2.081 44 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 44 L C 2.714 179.767 176.870 0.305 0.000 1.080 44 L CA 2.107 57.082 54.840 0.224 0.000 0.754 44 L CB -0.509 41.691 42.059 0.235 0.000 0.893 44 L HN 0.292 nan 8.230 nan 0.000 0.433 45 S N -1.285 114.594 115.700 0.297 0.000 2.344 45 S HA -0.179 4.291 4.470 -0.000 0.000 0.217 45 S C 1.970 176.726 174.600 0.260 0.000 1.033 45 S CA 1.745 60.143 58.200 0.330 0.000 1.017 45 S CB -0.656 62.779 63.200 0.391 0.000 0.941 45 S HN 0.301 nan 8.310 nan 0.000 0.430 46 V N 2.685 122.710 119.914 0.186 0.000 2.324 46 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 46 V C 2.944 179.058 176.094 0.032 0.000 1.060 46 V CA 1.937 64.295 62.300 0.097 0.000 1.042 46 V CB -1.596 30.288 31.823 0.102 0.000 0.650 46 V HN 0.663 nan 8.190 nan 0.000 0.450 47 A N -0.889 121.991 122.820 0.099 0.000 1.859 47 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 47 A C 2.083 179.651 177.584 -0.026 0.000 1.198 47 A CA 2.366 54.435 52.037 0.055 0.000 0.629 47 A CB -0.939 18.058 19.000 -0.006 0.000 0.830 47 A HN 0.552 nan 8.150 nan 0.000 0.446 48 Y N -0.320 120.045 120.300 0.108 0.000 2.242 48 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 48 Y C 2.424 178.441 175.900 0.194 0.000 1.137 48 Y CA 1.818 60.006 58.100 0.147 0.000 1.181 48 Y CB -0.276 38.257 38.460 0.122 0.000 0.989 48 Y HN 0.309 nan 8.280 nan 0.000 0.527 49 K N 0.799 121.386 120.400 0.311 0.000 2.034 49 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 49 K C 1.691 178.272 176.600 -0.031 0.000 1.051 49 K CA 2.047 58.418 56.287 0.140 0.000 0.931 49 K CB -0.469 32.075 32.500 0.074 0.000 0.715 49 K HN 0.288 nan 8.250 nan 0.000 0.446 50 N N -0.309 118.287 118.700 -0.173 0.000 2.080 50 N HA -0.144 4.596 4.740 -0.000 0.000 0.189 50 N C 1.816 177.259 175.510 -0.111 0.000 1.036 50 N CA 1.560 54.429 53.050 -0.301 0.000 0.846 50 N CB -0.244 37.688 38.487 -0.924 0.000 1.015 50 N HN -0.009 nan 8.380 nan 0.000 0.423 51 V N 1.224 121.119 119.914 -0.032 0.000 2.324 51 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 51 V C 2.319 178.453 176.094 0.066 0.000 1.060 51 V CA 1.307 63.636 62.300 0.048 0.000 1.042 51 V CB -0.272 31.576 31.823 0.041 0.000 0.650 51 V HN 0.114 nan 8.190 nan 0.000 0.450 52 V N 0.103 120.077 119.914 0.100 0.000 2.719 52 V HA -0.005 4.115 4.120 -0.000 0.000 0.252 52 V C 2.346 178.390 176.094 -0.083 0.000 1.065 52 V CA 1.692 64.029 62.300 0.062 0.000 1.086 52 V CB -0.077 31.848 31.823 0.170 0.000 0.700 52 V HN 0.601 nan 8.190 nan 0.000 0.467 53 G N -0.763 107.976 108.800 -0.102 0.000 2.448 53 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 53 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 53 G C 1.694 176.553 174.900 -0.068 0.000 1.135 53 G CA 0.858 45.874 45.100 -0.139 0.000 0.784 53 G HN 0.612 nan 8.290 nan 0.000 0.543 54 A N 0.885 123.689 122.820 -0.026 0.000 1.898 54 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 54 A C 2.463 180.059 177.584 0.021 0.000 1.181 54 A CA 1.665 53.709 52.037 0.011 0.000 0.620 54 A CB -0.268 18.753 19.000 0.035 0.000 0.819 54 A HN 0.255 nan 8.150 nan 0.000 0.442 55 R N -0.190 120.317 120.500 0.012 0.000 2.092 55 R HA 0.014 4.354 4.340 -0.000 0.000 0.231 55 R C 2.296 178.627 176.300 0.052 0.000 1.119 55 R CA 1.562 57.679 56.100 0.030 0.000 0.970 55 R CB -0.355 29.954 30.300 0.016 0.000 0.864 55 R HN 0.595 nan 8.270 nan 0.000 0.440 56 R N -0.773 119.714 120.500 -0.023 0.000 2.057 56 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 56 R C 2.348 178.703 176.300 0.091 0.000 1.136 56 R CA 1.467 57.551 56.100 -0.026 0.000 0.952 56 R CB -0.610 29.575 30.300 -0.192 0.000 0.848 56 R HN 0.151 nan 8.270 nan 0.000 0.430 57 S N 0.619 116.344 115.700 0.042 0.000 2.377 57 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 57 S C 2.056 176.720 174.600 0.106 0.000 1.042 57 S CA 2.121 60.360 58.200 0.066 0.000 1.086 57 S CB -0.335 62.887 63.200 0.036 0.000 0.995 57 S HN 0.292 nan 8.310 nan 0.000 0.428 58 S N -0.100 115.659 115.700 0.098 0.000 2.365 58 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 58 S C 1.260 175.937 174.600 0.129 0.000 1.039 58 S CA 1.677 59.937 58.200 0.099 0.000 1.033 58 S CB -0.679 62.563 63.200 0.070 0.000 0.887 58 S HN 0.809 nan 8.310 nan 0.000 0.447 59 W N 2.199 123.479 121.300 -0.033 0.000 2.381 59 W HA -0.023 4.637 4.660 -0.000 0.000 0.301 59 W C 2.302 178.818 176.519 -0.005 0.000 1.205 59 W CA 0.891 58.217 57.345 -0.031 0.000 1.285 59 W CB -0.120 29.320 29.460 -0.034 0.000 1.133 59 W HN 0.085 nan 8.180 nan 0.000 0.521 60 R N -0.141 120.622 120.500 0.438 0.000 2.120 60 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 60 R C 1.966 178.263 176.300 -0.005 0.000 1.123 60 R CA 1.704 57.951 56.100 0.245 0.000 0.975 60 R CB -0.838 29.633 30.300 0.286 0.000 0.866 60 R HN 0.208 nan 8.270 nan 0.000 0.446 61 V N 0.185 120.110 119.914 0.017 0.000 2.323 61 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 61 V C 2.185 178.241 176.094 -0.065 0.000 1.041 61 V CA 1.422 63.717 62.300 -0.008 0.000 1.025 61 V CB -0.074 31.769 31.823 0.032 0.000 0.656 61 V HN 0.105 nan 8.190 nan 0.000 0.451 62 V N 0.892 120.751 119.914 -0.091 0.000 2.809 62 V HA -0.141 3.979 4.120 -0.000 0.000 0.256 62 V C 2.528 178.467 176.094 -0.259 0.000 1.080 62 V CA 1.818 64.054 62.300 -0.105 0.000 1.102 62 V CB -0.355 31.447 31.823 -0.034 0.000 0.705 62 V HN 0.760 nan 8.190 nan 0.000 0.475 63 S N -0.824 114.587 115.700 -0.482 0.000 2.436 63 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 63 S C 2.004 176.424 174.600 -0.300 0.000 1.014 63 S CA 1.148 58.998 58.200 -0.583 0.000 0.950 63 S CB -0.161 62.325 63.200 -1.189 0.000 0.784 63 S HN 0.497 nan 8.310 nan 0.000 0.504 64 S N 1.925 117.503 115.700 -0.205 0.000 2.371 64 S HA 0.057 4.527 4.470 -0.000 0.000 0.224 64 S C 2.456 177.008 174.600 -0.080 0.000 1.029 64 S CA 1.204 59.340 58.200 -0.107 0.000 0.978 64 S CB -1.143 62.021 63.200 -0.061 0.000 0.833 64 S HN 0.807 nan 8.310 nan 0.000 0.466 65 I N 2.137 122.661 120.570 -0.077 0.000 2.118 65 I HA -0.118 4.052 4.170 -0.000 0.000 0.241 65 I C 1.525 177.609 176.117 -0.055 0.000 1.070 65 I CA 1.904 63.174 61.300 -0.051 0.000 1.327 65 I CB -1.346 36.632 38.000 -0.037 0.000 1.034 65 I HN 0.527 nan 8.210 nan 0.000 0.405 73 E N -0.942 119.254 120.200 -0.006 0.000 2.352 73 E HA -0.140 4.210 4.350 -0.000 0.000 0.203 73 E C 1.851 178.448 176.600 -0.005 0.000 1.024 73 E CA 3.585 59.983 56.400 -0.005 0.000 0.842 73 E CB -1.471 28.227 29.700 -0.003 0.000 0.753 73 E HN 1.499 nan 8.360 nan 0.000 0.508 74 K N -0.141 120.255 120.400 -0.007 0.000 2.005 74 K HA 0.186 4.506 4.320 -0.000 0.000 0.206 74 K C 2.754 179.347 176.600 -0.011 0.000 1.044 74 K CA 2.245 58.528 56.287 -0.008 0.000 0.942 74 K CB -1.298 31.196 32.500 -0.010 0.000 0.727 74 K HN 0.753 nan 8.250 nan 0.000 0.439 75 K N 0.260 120.652 120.400 -0.014 0.000 2.057 75 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 75 K C 2.761 179.352 176.600 -0.014 0.000 1.050 75 K CA 2.165 58.442 56.287 -0.017 0.000 0.935 75 K CB -1.630 30.858 32.500 -0.019 0.000 0.715 75 K HN 0.791 nan 8.250 nan 0.000 0.439 76 Q N 0.617 120.409 119.800 -0.012 0.000 2.062 76 Q HA -0.359 3.981 4.340 -0.000 0.000 0.209 76 Q C 2.276 178.272 176.000 -0.005 0.000 0.996 76 Q CA 2.894 58.691 55.803 -0.011 0.000 0.859 76 Q CB -0.973 27.760 28.738 -0.010 0.000 0.920 76 Q HN 0.919 nan 8.270 nan 0.000 0.415 77 Q N -0.818 118.981 119.800 -0.001 0.000 1.993 77 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 77 Q C 2.298 178.307 176.000 0.014 0.000 0.984 77 Q CA 2.017 57.824 55.803 0.006 0.000 0.837 77 Q CB -0.253 28.488 28.738 0.006 0.000 0.902 77 Q HN 0.739 nan 8.270 nan 0.000 0.423 78 M N -0.388 119.216 119.600 0.007 0.000 2.260 78 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 78 M C 1.728 178.049 176.300 0.036 0.000 1.066 78 M CA 1.853 57.159 55.300 0.010 0.000 1.082 78 M CB -0.099 32.489 32.600 -0.019 0.000 1.388 78 M HN 0.424 nan 8.290 nan 0.000 0.419 79 A N -0.526 122.310 122.820 0.027 0.000 1.984 79 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 79 A C 2.050 179.659 177.584 0.041 0.000 1.173 79 A CA 1.230 53.295 52.037 0.047 0.000 0.673 79 A CB -0.576 18.427 19.000 0.003 0.000 0.830 79 A HN 0.533 nan 8.150 nan 0.000 0.453 80 R N -0.223 120.288 120.500 0.018 0.000 2.075 80 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 80 R C 2.349 178.672 176.300 0.040 0.000 1.126 80 R CA 2.348 58.454 56.100 0.010 0.000 0.963 80 R CB -1.456 28.849 30.300 0.008 0.000 0.858 80 R HN 0.735 nan 8.270 nan 0.000 0.435 81 E N -0.401 119.836 120.200 0.062 0.000 2.051 81 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 81 E C 1.785 178.460 176.600 0.126 0.000 0.991 81 E CA 1.515 57.963 56.400 0.081 0.000 0.799 81 E CB -1.055 28.691 29.700 0.076 0.000 0.748 81 E HN 0.791 nan 8.360 nan 0.000 0.449 82 Y N 1.067 121.367 120.300 0.000 0.000 2.181 82 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 82 Y C 2.576 178.484 175.900 0.014 0.000 1.146 82 Y CA 2.074 60.178 58.100 0.006 0.000 1.164 82 Y CB -0.317 38.139 38.460 -0.006 0.000 0.982 82 Y HN 0.257 nan 8.280 nan 0.000 0.515 83 R N 0.674 121.165 120.500 -0.015 0.000 2.094 83 R HA -0.218 4.121 4.340 -0.000 0.000 0.239 83 R C 1.826 178.121 176.300 -0.007 0.000 1.137 83 R CA 2.383 58.423 56.100 -0.100 0.000 0.943 83 R CB -0.513 29.698 30.300 -0.149 0.000 0.850 83 R HN 0.432 nan 8.270 nan 0.000 0.433 84 E N -0.239 119.980 120.200 0.031 0.000 2.472 84 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 84 E C 1.671 178.298 176.600 0.044 0.000 1.046 84 E CA 1.188 57.629 56.400 0.068 0.000 0.871 84 E CB 0.308 30.045 29.700 0.063 0.000 0.806 84 E HN 0.384 nan 8.360 nan 0.000 0.533 85 K N 0.009 120.407 120.400 -0.002 0.000 2.348 85 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 85 K C 1.632 178.200 176.600 -0.053 0.000 1.052 85 K CA 0.093 56.371 56.287 -0.015 0.000 1.004 85 K CB -0.418 32.081 32.500 -0.003 0.000 0.873 85 K HN 0.166 nan 8.250 nan 0.000 0.523 86 I N 1.705 122.207 120.570 -0.113 0.000 2.286 86 I HA -0.024 4.146 4.170 -0.000 0.000 0.245 86 I C 3.278 179.427 176.117 0.054 0.000 1.104 86 I CA 1.776 63.030 61.300 -0.076 0.000 1.397 86 I CB -0.839 37.084 38.000 -0.128 0.000 1.072 86 I HN 0.625 nan 8.210 nan 0.000 0.417 87 E N 0.995 121.278 120.200 0.139 0.000 2.110 87 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 87 E C 2.161 178.796 176.600 0.058 0.000 0.988 87 E CA 2.065 58.545 56.400 0.133 0.000 0.804 87 E CB -1.347 28.487 29.700 0.223 0.000 0.745 87 E HN 0.461 nan 8.360 nan 0.000 0.458 88 T N 0.159 114.744 114.554 0.052 0.000 2.821 88 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 88 T C 1.902 176.622 174.700 0.033 0.000 1.046 88 T CA 1.198 63.321 62.100 0.038 0.000 1.139 88 T CB -0.160 68.729 68.868 0.036 0.000 0.871 88 T HN 0.570 nan 8.240 nan 0.000 0.454 89 E N 0.565 120.782 120.200 0.029 0.000 2.051 89 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 89 E C 2.230 178.856 176.600 0.043 0.000 0.991 89 E CA 0.834 57.255 56.400 0.034 0.000 0.799 89 E CB -0.281 29.434 29.700 0.025 0.000 0.748 89 E HN 0.350 nan 8.360 nan 0.000 0.449 90 L N 0.994 122.237 121.223 0.034 0.000 2.013 90 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 90 L C 2.763 179.655 176.870 0.037 0.000 1.073 90 L CA 1.496 56.352 54.840 0.027 0.000 0.753 90 L CB -0.140 41.907 42.059 -0.020 0.000 0.890 90 L HN 0.038 nan 8.230 nan 0.000 0.432 91 R N -0.504 120.011 120.500 0.024 0.000 2.075 91 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 91 R C 1.860 178.174 176.300 0.023 0.000 1.126 91 R CA 1.825 57.937 56.100 0.021 0.000 0.963 91 R CB -0.203 30.108 30.300 0.020 0.000 0.858 91 R HN 0.392 nan 8.270 nan 0.000 0.435 92 D N 0.544 120.962 120.400 0.031 0.000 2.144 92 D HA -0.149 4.490 4.640 -0.000 0.000 0.199 92 D C 1.879 178.203 176.300 0.040 0.000 0.984 92 D CA 1.260 55.278 54.000 0.031 0.000 0.834 92 D CB -0.113 40.710 40.800 0.039 0.000 0.955 92 D HN 0.317 nan 8.370 nan 0.000 0.465 93 I N 0.401 121.015 120.570 0.073 0.000 2.142 93 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 93 I C 2.482 178.626 176.117 0.044 0.000 1.078 93 I CA 0.815 62.187 61.300 0.121 0.000 1.343 93 I CB -0.280 37.834 38.000 0.190 0.000 1.046 93 I HN 0.081 nan 8.210 nan 0.000 0.405 94 C N 0.623 119.962 119.300 0.064 0.000 2.432 94 C HA -0.131 4.328 4.460 -0.000 0.000 0.277 94 C C 2.643 177.542 174.990 -0.152 0.000 1.249 94 C CA 0.681 59.709 59.018 0.017 0.000 1.725 94 C CB -1.518 26.271 27.740 0.080 0.000 2.028 94 C HN 0.541 nan 8.230 nan 0.000 0.477 95 N N 1.230 119.869 118.700 -0.100 0.000 2.061 95 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 95 N C 1.399 176.828 175.510 -0.135 0.000 1.030 95 N CA 1.883 54.865 53.050 -0.113 0.000 0.856 95 N CB -0.742 37.714 38.487 -0.051 0.000 1.023 95 N HN 0.578 nan 8.380 nan 0.000 0.424 96 D N 0.638 120.971 120.400 -0.111 0.000 2.092 96 D HA -0.101 4.538 4.640 -0.000 0.000 0.193 96 D C 1.925 178.068 176.300 -0.263 0.000 0.994 96 D CA 0.832 54.763 54.000 -0.114 0.000 0.828 96 D CB -0.228 40.563 40.800 -0.016 0.000 0.963 96 D HN 0.013 nan 8.370 nan 0.000 0.450 97 V N 0.755 120.382 119.914 -0.479 0.000 2.237 97 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 97 V C 2.871 178.681 176.094 -0.474 0.000 1.046 97 V CA 1.461 63.328 62.300 -0.722 0.000 1.007 97 V CB -0.630 30.496 31.823 -1.163 0.000 0.638 97 V HN 0.266 nan 8.190 nan 0.000 0.445 98 L N 0.136 121.106 121.223 -0.422 0.000 2.129 98 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 98 L C 2.668 179.401 176.870 -0.229 0.000 1.087 98 L CA 1.889 56.523 54.840 -0.343 0.000 0.757 98 L CB -0.650 41.152 42.059 -0.427 0.000 0.896 98 L HN 0.399 nan 8.230 nan 0.000 0.434 99 S N -0.188 115.391 115.700 -0.200 0.000 2.371 99 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 99 S C 1.979 176.488 174.600 -0.151 0.000 1.029 99 S CA 0.745 58.856 58.200 -0.149 0.000 0.978 99 S CB -0.076 63.062 63.200 -0.104 0.000 0.833 99 S HN 0.304 nan 8.310 nan 0.000 0.466 100 L N 1.036 122.193 121.223 -0.111 0.000 2.046 100 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 100 L C 2.453 179.285 176.870 -0.063 0.000 1.077 100 L CA 1.073 55.928 54.840 0.024 0.000 0.747 100 L CB -0.655 41.424 42.059 0.034 0.000 0.896 100 L HN 0.342 nan 8.230 nan 0.000 0.432 101 L N 0.316 121.446 121.223 -0.155 0.000 1.978 101 L HA -0.288 4.052 4.340 -0.000 0.000 0.218 101 L C 3.168 179.924 176.870 -0.190 0.000 1.075 101 L CA 2.163 56.896 54.840 -0.178 0.000 0.767 101 L CB -1.178 40.784 42.059 -0.162 0.000 0.890 101 L HN 0.390 nan 8.230 nan 0.000 0.434 102 E N 0.604 120.693 120.200 -0.185 0.000 2.209 102 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 102 E C 2.002 178.440 176.600 -0.271 0.000 0.993 102 E CA 1.993 58.282 56.400 -0.185 0.000 0.819 102 E CB -0.489 29.121 29.700 -0.150 0.000 0.745 102 E HN 0.645 nan 8.360 nan 0.000 0.477 103 K N -2.665 117.470 120.400 -0.442 0.000 2.399 103 K HA 0.316 4.635 4.320 -0.000 0.000 0.196 103 K C 1.218 177.317 176.600 -0.836 0.000 1.117 103 K CA 0.650 56.495 56.287 -0.737 0.000 0.965 103 K CB 0.585 32.415 32.500 -1.116 0.000 0.983 103 K HN 0.391 nan 8.250 nan 0.000 0.531 104 F N -0.184 119.693 119.950 -0.122 0.000 2.347 104 F HA 0.196 4.723 4.527 -0.000 0.000 0.266 104 F C 2.410 178.086 175.800 -0.207 0.000 0.884 104 F CA -0.058 57.864 58.000 -0.130 0.000 1.123 104 F CB -0.947 37.989 39.000 -0.107 0.000 1.098 104 F HN -0.142 nan 8.300 nan 0.000 0.803 105 L N 1.584 122.735 121.223 -0.121 0.000 1.943 105 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 105 L C 2.859 179.371 176.870 -0.596 0.000 1.074 105 L CA 3.613 58.117 54.840 -0.559 0.000 0.759 105 L CB -1.986 39.595 42.059 -0.797 0.000 0.888 105 L HN 0.281 nan 8.230 nan 0.000 0.433 106 I N -0.460 119.877 120.570 -0.389 0.000 2.127 106 I HA -0.189 3.981 4.170 -0.000 0.000 0.241 106 I C 1.122 177.192 176.117 -0.079 0.000 1.075 106 I CA 2.548 63.747 61.300 -0.167 0.000 1.334 106 I CB -2.677 35.269 38.000 -0.090 0.000 1.040 106 I HN 0.509 nan 8.210 nan 0.000 0.405 107 P HA -0.134 nan 4.420 nan 0.000 0.215 107 P C 0.955 178.243 177.300 -0.020 0.000 1.157 107 P CA 1.806 64.876 63.100 -0.049 0.000 0.868 107 P CB -0.367 31.294 31.700 -0.066 0.000 0.788 108 N N -0.850 117.837 118.700 -0.021 0.000 2.515 108 N HA 0.092 4.832 4.740 -0.000 0.000 0.191 108 N C 0.132 175.668 175.510 0.043 0.000 1.182 108 N CA 0.068 53.124 53.050 0.011 0.000 0.879 108 N CB -0.590 37.909 38.487 0.021 0.000 0.984 108 N HN 0.054 nan 8.380 nan 0.000 0.453 109 A N -0.031 122.826 122.820 0.061 0.000 2.544 109 A HA 0.526 4.846 4.320 -0.000 0.000 0.301 109 A C 1.553 179.197 177.584 0.100 0.000 1.368 109 A CA 0.277 52.409 52.037 0.159 0.000 1.045 109 A CB -0.599 18.567 19.000 0.278 0.000 1.129 109 A HN 0.386 nan 8.150 nan 0.000 0.540 110 S N 2.014 117.762 115.700 0.080 0.000 2.343 110 S HA 0.269 4.739 4.470 -0.000 0.000 0.212 110 S C 1.482 176.105 174.600 0.039 0.000 1.033 110 S CA 1.705 59.933 58.200 0.047 0.000 1.004 110 S CB -0.583 62.638 63.200 0.035 0.000 0.977 110 S HN 1.361 nan 8.310 nan 0.000 0.427 111 Q N -0.113 119.707 119.800 0.034 0.000 2.312 111 Q HA 0.754 5.094 4.340 -0.000 0.000 0.236 111 Q C 1.458 177.469 176.000 0.017 0.000 0.965 111 Q CA 0.198 56.011 55.803 0.016 0.000 0.894 111 Q CB -0.102 28.638 28.738 0.004 0.000 1.225 111 Q HN 1.228 nan 8.270 nan 0.000 0.478 112 A N 0.783 123.602 122.820 -0.001 0.000 1.884 112 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 112 A C 2.297 179.873 177.584 -0.013 0.000 1.197 112 A CA 2.921 54.953 52.037 -0.008 0.000 0.637 112 A CB -1.296 17.685 19.000 -0.031 0.000 0.827 112 A HN 1.445 nan 8.150 nan 0.000 0.450 113 E N -0.821 119.352 120.200 -0.045 0.000 2.049 113 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 113 E C 2.470 179.071 176.600 0.001 0.000 1.007 113 E CA 2.843 59.210 56.400 -0.056 0.000 0.809 113 E CB -1.590 28.055 29.700 -0.090 0.000 0.749 113 E HN 1.088 nan 8.360 nan 0.000 0.450 114 S N 0.293 115.981 115.700 -0.019 0.000 2.383 114 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 114 S C 2.250 176.872 174.600 0.037 0.000 1.030 114 S CA 2.722 60.880 58.200 -0.069 0.000 1.002 114 S CB -0.459 62.751 63.200 0.017 0.000 0.829 114 S HN 0.453 nan 8.310 nan 0.000 0.467 115 K N 0.513 120.983 120.400 0.116 0.000 2.025 115 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 115 K C 2.148 178.827 176.600 0.132 0.000 1.049 115 K CA 1.420 57.809 56.287 0.169 0.000 0.933 115 K CB -1.137 31.423 32.500 0.099 0.000 0.714 115 K HN 0.390 nan 8.250 nan 0.000 0.438 116 V N 0.381 120.339 119.914 0.074 0.000 2.287 116 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 116 V C 2.193 178.326 176.094 0.065 0.000 1.053 116 V CA 2.387 64.721 62.300 0.056 0.000 1.027 116 V CB -0.809 31.033 31.823 0.033 0.000 0.646 116 V HN 0.567 nan 8.190 nan 0.000 0.447 117 F N -0.368 119.518 119.950 -0.108 0.000 2.192 117 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 117 F C 2.065 177.762 175.800 -0.171 0.000 1.079 117 F CA 1.678 59.567 58.000 -0.185 0.000 1.303 117 F CB -0.173 38.608 39.000 -0.364 0.000 1.024 117 F HN 0.188 nan 8.300 nan 0.000 0.494 118 Y N -0.770 119.662 120.300 0.221 0.000 2.436 118 Y HA 0.094 4.644 4.550 -0.000 0.000 0.288 118 Y C 2.130 178.024 175.900 -0.010 0.000 1.112 118 Y CA 0.470 58.649 58.100 0.132 0.000 1.220 118 Y CB -0.667 37.871 38.460 0.129 0.000 1.073 118 Y HN -0.021 nan 8.280 nan 0.000 0.552 119 L N -0.045 121.243 121.223 0.109 0.000 2.056 119 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 119 L C 2.502 179.274 176.870 -0.163 0.000 1.078 119 L CA 1.455 56.276 54.840 -0.032 0.000 0.749 119 L CB -0.383 41.653 42.059 -0.038 0.000 0.901 119 L HN 0.105 nan 8.230 nan 0.000 0.433 120 K N 0.457 120.778 120.400 -0.131 0.000 2.001 120 K HA -0.279 4.041 4.320 -0.000 0.000 0.214 120 K C 2.247 178.705 176.600 -0.238 0.000 1.050 120 K CA 1.994 58.178 56.287 -0.171 0.000 0.934 120 K CB -0.213 32.224 32.500 -0.105 0.000 0.718 120 K HN 0.096 nan 8.250 nan 0.000 0.443 121 M N 0.735 120.247 119.600 -0.145 0.000 2.144 121 M HA -0.259 4.221 4.480 -0.000 0.000 0.260 121 M C 2.329 178.629 176.300 0.001 0.000 1.067 121 M CA 2.578 57.871 55.300 -0.010 0.000 1.095 121 M CB -0.150 32.497 32.600 0.079 0.000 1.365 121 M HN 0.275 nan 8.290 nan 0.000 0.406 122 K N -0.318 120.024 120.400 -0.097 0.000 2.062 122 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 122 K C 1.957 178.455 176.600 -0.170 0.000 1.051 122 K CA 1.502 57.729 56.287 -0.100 0.000 0.941 122 K CB -1.958 30.521 32.500 -0.035 0.000 0.719 122 K HN 0.678 nan 8.250 nan 0.000 0.440 123 G N 1.475 109.953 108.800 -0.536 0.000 2.421 123 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 123 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 123 G C 1.472 175.920 174.900 -0.754 0.000 1.171 123 G CA 1.072 45.509 45.100 -1.105 0.000 0.775 123 G HN 0.535 nan 8.290 nan 0.000 0.543 124 D N 0.174 120.227 120.400 -0.579 0.000 2.127 124 D HA -0.149 4.491 4.640 -0.000 0.000 0.190 124 D C 2.134 177.744 176.300 -1.149 0.000 1.000 124 D CA 1.152 54.797 54.000 -0.593 0.000 0.839 124 D CB -0.465 40.056 40.800 -0.465 0.000 0.955 124 D HN 0.436 nan 8.370 nan 0.000 0.446 125 Y N -0.940 118.937 120.300 -0.706 0.000 2.439 125 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 125 Y C 2.051 177.715 175.900 -0.393 0.000 1.130 125 Y CA 0.569 58.349 58.100 -0.533 0.000 1.254 125 Y CB -0.189 38.075 38.460 -0.327 0.000 1.000 125 Y HN 0.060 nan 8.280 nan 0.000 0.554 126 Y N -0.432 119.761 120.300 -0.180 0.000 2.337 126 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 126 Y C 2.533 178.384 175.900 -0.082 0.000 1.123 126 Y CA 0.963 58.994 58.100 -0.115 0.000 1.201 126 Y CB -0.332 38.043 38.460 -0.142 0.000 1.011 126 Y HN -0.017 nan 8.280 nan 0.000 0.545 127 R N -0.875 119.623 120.500 -0.004 0.000 2.148 127 R HA -0.177 4.163 4.340 -0.000 0.000 0.227 127 R C 1.250 177.609 176.300 0.099 0.000 1.103 127 R CA 1.444 57.609 56.100 0.107 0.000 0.983 127 R CB -0.315 30.096 30.300 0.185 0.000 0.874 127 R HN 0.241 nan 8.270 nan 0.000 0.451 128 Y N 0.238 120.522 120.300 -0.026 0.000 2.365 128 Y HA 0.020 4.569 4.550 -0.000 0.000 0.293 128 Y C 1.919 177.741 175.900 -0.130 0.000 1.119 128 Y CA 0.221 58.246 58.100 -0.125 0.000 1.203 128 Y CB -0.376 37.965 38.460 -0.198 0.000 1.026 128 Y HN 0.011 nan 8.280 nan 0.000 0.549 129 L N -0.759 120.512 121.223 0.080 0.000 2.156 129 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 129 L C 2.580 179.467 176.870 0.028 0.000 1.095 129 L CA 0.975 55.839 54.840 0.040 0.000 0.770 129 L CB -0.727 41.382 42.059 0.083 0.000 0.914 129 L HN 0.167 nan 8.230 nan 0.000 0.439 130 A N 0.063 122.925 122.820 0.070 0.000 1.972 130 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 130 A C 2.098 179.673 177.584 -0.015 0.000 1.169 130 A CA 1.494 53.564 52.037 0.055 0.000 0.635 130 A CB -0.358 18.713 19.000 0.118 0.000 0.810 130 A HN 0.445 nan 8.150 nan 0.000 0.446 131 E N -0.612 119.549 120.200 -0.064 0.000 2.347 131 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 131 E C 1.383 177.732 176.600 -0.417 0.000 1.008 131 E CA 1.202 57.488 56.400 -0.191 0.000 0.852 131 E CB 0.015 29.590 29.700 -0.208 0.000 0.783 131 E HN 0.656 nan 8.360 nan 0.000 0.505 132 V N -3.388 116.306 119.914 -0.367 0.000 3.346 132 V HA 0.483 4.603 4.120 -0.000 0.000 0.309 132 V C 0.531 176.612 176.094 -0.022 0.000 1.457 132 V CA -0.241 61.865 62.300 -0.324 0.000 1.069 132 V CB 0.223 31.719 31.823 -0.545 0.000 0.944 132 V HN 0.031 nan 8.190 nan 0.000 0.449 133 A N 0.866 123.679 122.820 -0.011 0.000 2.296 133 A HA 0.883 5.203 4.320 -0.000 0.000 0.264 133 A C 0.354 177.971 177.584 0.055 0.000 1.097 133 A CA 0.273 52.330 52.037 0.032 0.000 0.811 133 A CB 0.643 19.662 19.000 0.031 0.000 1.072 133 A HN 1.845 nan 8.150 nan 0.000 0.495 134 A N -0.277 122.573 122.820 0.051 0.000 2.456 134 A HA 0.655 4.975 4.320 -0.000 0.000 0.288 134 A C 0.829 178.433 177.584 0.034 0.000 1.042 134 A CA 0.408 52.475 52.037 0.050 0.000 0.738 134 A CB 0.417 19.455 19.000 0.064 0.000 1.266 134 A HN 2.789 nan 8.150 nan 0.000 0.407 135 G N 1.695 110.510 108.800 0.025 0.000 2.774 135 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.342 135 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.342 135 G C 1.085 175.993 174.900 0.013 0.000 1.185 135 G CA 1.909 47.019 45.100 0.017 0.000 0.956 135 G HN 2.015 nan 8.290 nan 0.000 0.561 136 D N 0.830 121.238 120.400 0.014 0.000 2.371 136 D HA 0.398 5.038 4.640 -0.000 0.000 0.234 136 D C 1.767 178.074 176.300 0.012 0.000 1.049 136 D CA 2.331 56.337 54.000 0.011 0.000 0.907 136 D CB -0.849 39.958 40.800 0.011 0.000 0.891 136 D HN 1.342 nan 8.370 nan 0.000 0.531 137 D N -1.620 118.790 120.400 0.016 0.000 2.399 137 D HA 0.321 4.961 4.640 -0.000 0.000 0.269 137 D C 2.127 178.439 176.300 0.019 0.000 1.105 137 D CA 1.192 55.203 54.000 0.019 0.000 0.844 137 D CB -0.718 40.099 40.800 0.028 0.000 1.372 137 D HN 0.624 nan 8.370 nan 0.000 0.517 138 K N 0.849 121.260 120.400 0.019 0.000 1.988 138 K HA -0.103 4.217 4.320 -0.000 0.000 0.221 138 K C 2.735 179.340 176.600 0.009 0.000 1.053 138 K CA 3.286 59.583 56.287 0.017 0.000 0.959 138 K CB -1.861 30.646 32.500 0.011 0.000 0.728 138 K HN 0.894 nan 8.250 nan 0.000 0.447 139 K N 0.394 120.793 120.400 -0.001 0.000 2.144 139 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 139 K C 2.786 179.379 176.600 -0.013 0.000 1.047 139 K CA 2.355 58.637 56.287 -0.007 0.000 0.927 139 K CB -1.781 30.712 32.500 -0.011 0.000 0.716 139 K HN 0.823 nan 8.250 nan 0.000 0.454 140 G N 0.781 109.571 108.800 -0.016 0.000 2.433 140 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 140 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 140 G C 1.667 176.526 174.900 -0.069 0.000 1.186 140 G CA 0.934 46.010 45.100 -0.039 0.000 0.779 140 G HN 0.415 nan 8.290 nan 0.000 0.543 141 I N 1.691 122.247 120.570 -0.023 0.000 2.127 141 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 141 I C 3.319 179.427 176.117 -0.014 0.000 1.075 141 I CA 1.479 62.778 61.300 -0.002 0.000 1.334 141 I CB -1.343 36.715 38.000 0.096 0.000 1.040 141 I HN 0.163 nan 8.210 nan 0.000 0.405 142 V N 0.942 120.884 119.914 0.047 0.000 2.867 142 V HA -0.264 3.856 4.120 -0.000 0.000 0.260 142 V C 2.204 178.358 176.094 0.100 0.000 1.099 142 V CA 2.923 65.307 62.300 0.140 0.000 1.122 142 V CB -1.493 30.382 31.823 0.087 0.000 0.708 142 V HN 0.488 nan 8.190 nan 0.000 0.490 143 D N -1.318 119.068 120.400 -0.024 0.000 2.162 143 D HA 0.063 4.703 4.640 -0.000 0.000 0.205 143 D C 2.192 178.383 176.300 -0.181 0.000 0.964 143 D CA 2.081 56.040 54.000 -0.068 0.000 0.847 143 D CB -0.306 40.452 40.800 -0.071 0.000 0.988 143 D HN 0.750 nan 8.370 nan 0.000 0.480 144 Q N 0.045 119.643 119.800 -0.338 0.000 2.084 144 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 144 Q C 2.566 178.239 176.000 -0.544 0.000 0.978 144 Q CA 2.383 57.813 55.803 -0.621 0.000 0.844 144 Q CB -1.197 26.729 28.738 -1.353 0.000 0.898 144 Q HN 0.616 nan 8.270 nan 0.000 0.426 145 S N -0.819 114.651 115.700 -0.383 0.000 2.387 145 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 145 S C 2.424 176.774 174.600 -0.417 0.000 1.026 145 S CA 1.927 59.961 58.200 -0.276 0.000 0.972 145 S CB -0.305 62.901 63.200 0.010 0.000 0.814 145 S HN 0.867 nan 8.310 nan 0.000 0.477 146 Q N 0.431 120.030 119.800 -0.335 0.000 2.245 146 Q HA 0.112 4.452 4.340 -0.000 0.000 0.201 146 Q C 1.868 177.751 176.000 -0.195 0.000 0.955 146 Q CA 1.468 57.058 55.803 -0.355 0.000 0.870 146 Q CB -0.816 27.927 28.738 0.008 0.000 0.945 146 Q HN 0.848 nan 8.270 nan 0.000 0.461 147 Q N -1.355 118.329 119.800 -0.192 0.000 2.250 147 Q HA 0.157 4.497 4.340 -0.000 0.000 0.200 147 Q C 2.230 178.122 176.000 -0.181 0.000 0.941 147 Q CA 0.950 56.668 55.803 -0.142 0.000 0.872 147 Q CB -0.064 28.595 28.738 -0.131 0.000 0.965 147 Q HN 0.656 nan 8.270 nan 0.000 0.480 148 A N -0.076 122.584 122.820 -0.267 0.000 1.872 148 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 148 A C 1.626 179.008 177.584 -0.336 0.000 1.187 148 A CA 0.914 52.784 52.037 -0.278 0.000 0.614 148 A CB -0.804 18.011 19.000 -0.308 0.000 0.826 148 A HN 0.455 nan 8.150 nan 0.000 0.442 149 Y N -0.169 119.826 120.300 -0.508 0.000 2.181 149 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 149 Y C 2.718 178.132 175.900 -0.810 0.000 1.146 149 Y CA 1.811 59.401 58.100 -0.849 0.000 1.164 149 Y CB -0.704 36.785 38.460 -1.619 0.000 0.982 149 Y HN 0.423 nan 8.280 nan 0.000 0.515 150 Q N 0.605 120.143 119.800 -0.436 0.000 2.084 150 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 150 Q C 2.208 178.244 176.000 0.061 0.000 0.978 150 Q CA 2.107 57.874 55.803 -0.060 0.000 0.844 150 Q CB -0.349 28.439 28.738 0.083 0.000 0.898 150 Q HN 0.586 nan 8.270 nan 0.000 0.426 151 E N -1.011 119.180 120.200 -0.015 0.000 2.031 151 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 151 E C 1.704 178.322 176.600 0.031 0.000 0.994 151 E CA 1.136 57.541 56.400 0.009 0.000 0.800 151 E CB -0.278 29.406 29.700 -0.026 0.000 0.752 151 E HN 0.444 nan 8.360 nan 0.000 0.447 152 A N 0.150 122.977 122.820 0.011 0.000 2.019 152 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 152 A C 1.886 179.534 177.584 0.107 0.000 1.164 152 A CA 0.863 52.924 52.037 0.039 0.000 0.644 152 A CB -0.681 18.330 19.000 0.019 0.000 0.805 152 A HN 0.458 nan 8.150 nan 0.000 0.449 153 F N 0.917 120.844 119.950 -0.038 0.000 2.146 153 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 153 F C 2.676 178.502 175.800 0.044 0.000 1.096 153 F CA 1.814 59.832 58.000 0.031 0.000 1.275 153 F CB -0.649 38.413 39.000 0.104 0.000 1.008 153 F HN 0.376 nan 8.300 nan 0.000 0.480 154 E N 0.841 121.089 120.200 0.079 0.000 2.028 154 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 154 E C 2.153 178.721 176.600 -0.054 0.000 0.988 154 E CA 1.727 58.120 56.400 -0.013 0.000 0.799 154 E CB -1.295 28.430 29.700 0.042 0.000 0.755 154 E HN 0.518 nan 8.360 nan 0.000 0.447 155 I N 1.829 122.387 120.570 -0.019 0.000 2.194 155 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 155 I C 2.962 179.044 176.117 -0.058 0.000 1.093 155 I CA 2.106 63.389 61.300 -0.028 0.000 1.355 155 I CB -0.236 37.760 38.000 -0.006 0.000 1.046 155 I HN 0.467 nan 8.210 nan 0.000 0.413 156 S N 0.279 115.936 115.700 -0.072 0.000 2.414 156 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 156 S C 2.142 176.654 174.600 -0.147 0.000 1.022 156 S CA 0.761 58.902 58.200 -0.097 0.000 0.958 156 S CB -0.160 63.008 63.200 -0.054 0.000 0.797 156 S HN 0.219 nan 8.310 nan 0.000 0.493 157 K N 1.555 121.821 120.400 -0.224 0.000 2.283 157 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 157 K C 2.155 178.673 176.600 -0.137 0.000 1.048 157 K CA 1.483 57.624 56.287 -0.243 0.000 0.948 157 K CB -0.429 31.853 32.500 -0.364 0.000 0.742 157 K HN 0.958 nan 8.250 nan 0.000 0.458 158 K N -0.450 119.888 120.400 -0.104 0.000 2.262 158 K HA 0.165 4.485 4.320 -0.000 0.000 0.200 158 K C 1.596 178.160 176.600 -0.060 0.000 1.058 158 K CA 0.545 56.791 56.287 -0.068 0.000 0.974 158 K CB 0.208 32.678 32.500 -0.050 0.000 0.910 158 K HN -0.030 nan 8.250 nan 0.000 0.484 159 E N 0.615 120.774 120.200 -0.068 0.000 2.474 159 E HA 0.189 4.539 4.350 -0.000 0.000 0.194 159 E C 0.231 176.774 176.600 -0.094 0.000 1.041 159 E CA 0.398 56.757 56.400 -0.067 0.000 0.874 159 E CB 0.385 30.050 29.700 -0.060 0.000 0.914 159 E HN 0.403 nan 8.360 nan 0.000 0.498 160 M N 0.718 120.253 119.600 -0.108 0.000 2.464 160 M HA 0.261 4.741 4.480 -0.000 0.000 0.308 160 M C -0.094 176.167 176.300 -0.065 0.000 1.127 160 M CA -0.559 54.657 55.300 -0.140 0.000 0.913 160 M CB 2.694 35.163 32.600 -0.217 0.000 1.689 160 M HN -0.254 nan 8.290 nan 0.000 0.445 161 Q N 1.878 121.670 119.800 -0.014 0.000 2.454 161 Q HA 0.099 4.439 4.340 -0.000 0.000 0.247 161 Q C -1.586 174.442 176.000 0.046 0.000 1.028 161 Q CA -1.322 54.498 55.803 0.029 0.000 0.910 161 Q CB 0.611 29.386 28.738 0.062 0.000 1.276 161 Q HN 0.322 nan 8.270 nan 0.000 0.489 162 P HA -0.153 nan 4.420 nan 0.000 0.217 162 P C 0.881 178.196 177.300 0.024 0.000 1.150 162 P CA 1.488 64.599 63.100 0.018 0.000 0.832 162 P CB 0.038 31.742 31.700 0.006 0.000 0.787 163 T N -5.231 109.335 114.554 0.021 0.000 3.148 163 T HA -0.054 4.296 4.350 -0.000 0.000 0.253 163 T C 0.801 175.505 174.700 0.006 0.000 1.134 163 T CA -0.005 62.085 62.100 -0.016 0.000 1.051 163 T CB -1.049 67.800 68.868 -0.032 0.000 0.959 163 T HN 0.145 nan 8.240 nan 0.000 0.525 164 H N 2.735 121.793 119.070 -0.020 0.000 2.899 164 H HA 0.157 4.713 4.556 -0.000 0.000 0.303 164 H C -1.874 173.456 175.328 0.004 0.000 1.042 164 H CA -1.899 54.147 56.048 -0.003 0.000 1.479 164 H CB 1.683 31.450 29.762 0.008 0.000 1.493 164 H HN 0.015 nan 8.280 nan 0.000 0.534 165 P HA -0.148 nan 4.420 nan 0.000 0.220 165 P C 1.408 178.769 177.300 0.101 0.000 1.144 165 P CA 1.162 64.234 63.100 -0.046 0.000 0.800 165 P CB 0.217 31.853 31.700 -0.107 0.000 0.772 166 I N -1.406 119.351 120.570 0.311 0.000 2.406 166 I HA -0.114 4.056 4.170 -0.000 0.000 0.249 166 I C 2.662 178.910 176.117 0.219 0.000 1.122 166 I CA 0.903 62.400 61.300 0.328 0.000 1.431 166 I CB -0.297 37.972 38.000 0.448 0.000 1.087 166 I HN -0.121 nan 8.210 nan 0.000 0.424 167 R N 1.381 122.021 120.500 0.234 0.000 2.075 167 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 167 R C 2.349 178.735 176.300 0.143 0.000 1.114 167 R CA 0.947 57.130 56.100 0.138 0.000 0.972 167 R CB -0.047 30.302 30.300 0.081 0.000 0.869 167 R HN 0.251 nan 8.270 nan 0.000 0.437 168 L N -0.019 121.275 121.223 0.118 0.000 2.046 168 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 168 L C 2.485 179.410 176.870 0.092 0.000 1.077 168 L CA 1.491 56.380 54.840 0.083 0.000 0.747 168 L CB -0.580 41.490 42.059 0.018 0.000 0.896 168 L HN 0.462 nan 8.230 nan 0.000 0.432 169 G N -0.120 108.734 108.800 0.089 0.000 2.422 169 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 169 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 169 G C 1.562 176.523 174.900 0.102 0.000 1.146 169 G CA 0.814 45.961 45.100 0.077 0.000 0.769 169 G HN 0.287 nan 8.290 nan 0.000 0.547 170 L N 0.980 122.284 121.223 0.135 0.000 2.109 170 L HA 0.327 4.667 4.340 -0.000 0.000 0.207 170 L C 2.977 179.988 176.870 0.235 0.000 1.086 170 L CA 1.957 56.904 54.840 0.180 0.000 0.760 170 L CB -0.536 41.648 42.059 0.208 0.000 0.910 170 L HN 0.188 nan 8.230 nan 0.000 0.437 171 A N -0.119 122.871 122.820 0.282 0.000 1.865 171 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 171 A C 2.211 179.908 177.584 0.189 0.000 1.191 171 A CA 2.004 54.223 52.037 0.304 0.000 0.623 171 A CB -1.154 18.022 19.000 0.293 0.000 0.826 171 A HN 0.481 nan 8.150 nan 0.000 0.444 172 L N 0.687 122.002 121.223 0.153 0.000 1.951 172 L HA -0.266 4.074 4.340 -0.000 0.000 0.222 172 L C 1.809 178.763 176.870 0.140 0.000 1.078 172 L CA 2.744 57.664 54.840 0.132 0.000 0.778 172 L CB -1.045 41.070 42.059 0.092 0.000 0.893 172 L HN 0.428 nan 8.230 nan 0.000 0.436 173 N N -1.345 117.418 118.700 0.105 0.000 2.443 173 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 173 N C 1.542 176.979 175.510 -0.121 0.000 1.037 173 N CA 1.034 54.119 53.050 0.059 0.000 0.896 173 N CB -0.405 38.152 38.487 0.116 0.000 0.959 173 N HN 0.396 nan 8.380 nan 0.000 0.442 174 F N 1.044 120.782 119.950 -0.354 0.000 2.387 174 F HA 0.104 4.631 4.527 -0.000 0.000 0.294 174 F C 2.299 178.084 175.800 -0.025 0.000 1.093 174 F CA 0.337 58.041 58.000 -0.494 0.000 1.420 174 F CB -0.659 38.036 39.000 -0.508 0.000 1.086 174 F HN 0.014 nan 8.300 nan 0.000 0.531 175 S N -0.460 115.281 115.700 0.070 0.000 2.383 175 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 175 S C 2.093 176.793 174.600 0.167 0.000 1.026 175 S CA 1.430 59.681 58.200 0.084 0.000 0.981 175 S CB -1.202 62.134 63.200 0.228 0.000 0.818 175 S HN 0.108 nan 8.310 nan 0.000 0.472 176 V N 1.303 121.378 119.914 0.269 0.000 2.515 176 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 176 V C 2.102 178.315 176.094 0.198 0.000 1.058 176 V CA 1.894 64.368 62.300 0.289 0.000 1.064 176 V CB -1.098 30.898 31.823 0.287 0.000 0.675 176 V HN 0.635 nan 8.190 nan 0.000 0.461 177 F N -0.321 119.641 119.950 0.020 0.000 2.259 177 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 177 F C 2.133 177.860 175.800 -0.122 0.000 1.088 177 F CA 1.388 59.375 58.000 -0.021 0.000 1.358 177 F CB -0.246 38.741 39.000 -0.022 0.000 1.040 177 F HN 0.134 nan 8.300 nan 0.000 0.505 178 Y N -1.181 119.011 120.300 -0.179 0.000 2.184 178 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 178 Y C 2.358 178.029 175.900 -0.382 0.000 1.129 178 Y CA 2.282 60.169 58.100 -0.354 0.000 1.144 178 Y CB -1.056 37.214 38.460 -0.317 0.000 0.995 178 Y HN 0.167 nan 8.280 nan 0.000 0.513 179 Y N 0.342 120.447 120.300 -0.325 0.000 2.200 179 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 179 Y C 2.474 178.195 175.900 -0.298 0.000 1.137 179 Y CA 2.356 60.176 58.100 -0.467 0.000 1.163 179 Y CB -0.464 37.466 38.460 -0.883 0.000 0.988 179 Y HN 0.204 nan 8.280 nan 0.000 0.518 180 E N -0.273 119.904 120.200 -0.038 0.000 2.057 180 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 180 E C 1.797 178.295 176.600 -0.171 0.000 0.969 180 E CA 1.394 57.781 56.400 -0.022 0.000 0.812 180 E CB -0.587 29.162 29.700 0.082 0.000 0.777 180 E HN 0.368 nan 8.360 nan 0.000 0.455 181 I N 0.535 120.905 120.570 -0.334 0.000 2.364 181 I HA -0.030 4.140 4.170 -0.000 0.000 0.241 181 I C 2.576 178.383 176.117 -0.517 0.000 1.082 181 I CA 0.648 61.680 61.300 -0.447 0.000 1.401 181 I CB -1.118 36.494 38.000 -0.646 0.000 1.126 181 I HN 0.215 nan 8.210 nan 0.000 0.429 182 L N 1.187 121.954 121.223 -0.760 0.000 2.622 182 L HA 0.078 4.418 4.340 -0.000 0.000 0.233 182 L C 0.760 177.417 176.870 -0.355 0.000 1.156 182 L CA 0.285 54.796 54.840 -0.549 0.000 0.866 182 L CB -2.321 39.340 42.059 -0.662 0.000 0.980 182 L HN 0.470 nan 8.230 nan 0.000 0.448 183 N N -1.023 117.464 118.700 -0.355 0.000 2.708 183 N HA -0.233 4.507 4.740 -0.000 0.000 0.251 183 N C 0.534 175.838 175.510 -0.344 0.000 1.017 183 N CA 1.142 53.985 53.050 -0.344 0.000 0.742 183 N CB -1.171 37.166 38.487 -0.251 0.000 0.943 183 N HN 0.794 nan 8.380 nan 0.000 0.539 184 S N -0.565 114.941 115.700 -0.322 0.000 2.457 184 S HA 0.519 4.989 4.470 -0.000 0.000 0.216 184 S C -0.989 173.461 174.600 -0.250 0.000 1.392 184 S CA -1.503 56.576 58.200 -0.201 0.000 1.102 184 S CB 0.860 64.059 63.200 -0.001 0.000 1.114 184 S HN -0.130 nan 8.310 nan 0.000 0.484 185 P HA -0.121 nan 4.420 nan 0.000 0.216 185 P C 1.221 178.428 177.300 -0.155 0.000 1.153 185 P CA 0.789 63.668 63.100 -0.369 0.000 0.848 185 P CB 0.419 31.898 31.700 -0.369 0.000 0.787 186 E N -0.415 119.709 120.200 -0.126 0.000 2.152 186 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 186 E C 2.042 178.572 176.600 -0.117 0.000 0.983 186 E CA 0.959 57.310 56.400 -0.081 0.000 0.818 186 E CB -0.326 29.334 29.700 -0.067 0.000 0.758 186 E HN 0.082 nan 8.360 nan 0.000 0.467 187 K N 0.432 120.719 120.400 -0.189 0.000 2.103 187 K HA 0.049 4.369 4.320 -0.000 0.000 0.204 187 K C 2.119 178.477 176.600 -0.404 0.000 1.052 187 K CA 0.879 56.958 56.287 -0.347 0.000 0.945 187 K CB -0.353 31.822 32.500 -0.541 0.000 0.722 187 K HN 0.257 nan 8.250 nan 0.000 0.443 188 A N 0.218 122.853 122.820 -0.309 0.000 1.865 188 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 188 A C 2.566 180.131 177.584 -0.032 0.000 1.191 188 A CA 2.001 53.888 52.037 -0.251 0.000 0.623 188 A CB -1.392 17.342 19.000 -0.443 0.000 0.826 188 A HN 0.645 nan 8.150 nan 0.000 0.444 189 C N -0.227 119.096 119.300 0.038 0.000 2.401 189 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 189 C C 3.518 178.572 174.990 0.108 0.000 1.233 189 C CA 1.667 60.815 59.018 0.218 0.000 1.753 189 C CB -1.265 26.585 27.740 0.183 0.000 2.029 189 C HN 0.814 nan 8.230 nan 0.000 0.478 190 S N 1.112 116.815 115.700 0.006 0.000 2.345 190 S HA -0.111 4.359 4.470 -0.000 0.000 0.220 190 S C 2.215 176.821 174.600 0.009 0.000 1.031 190 S CA 1.992 60.189 58.200 -0.005 0.000 0.996 190 S CB -0.945 62.226 63.200 -0.048 0.000 0.882 190 S HN 0.681 nan 8.310 nan 0.000 0.445 191 L N 1.058 122.247 121.223 -0.057 0.000 2.187 191 L HA 0.438 4.778 4.340 -0.000 0.000 0.213 191 L C 3.039 179.968 176.870 0.099 0.000 1.100 191 L CA 2.166 57.001 54.840 -0.008 0.000 0.765 191 L CB -2.257 39.672 42.059 -0.217 0.000 0.904 191 L HN 0.790 nan 8.230 nan 0.000 0.437 192 A N -1.943 120.949 122.820 0.121 0.000 2.081 192 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 192 A C 2.450 180.132 177.584 0.165 0.000 1.158 192 A CA 0.990 53.132 52.037 0.175 0.000 0.724 192 A CB -0.279 18.875 19.000 0.258 0.000 0.826 192 A HN 0.648 nan 8.150 nan 0.000 0.463 193 K N -0.288 120.190 120.400 0.130 0.000 2.076 193 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 193 K C 1.871 178.551 176.600 0.133 0.000 1.051 193 K CA 1.601 57.954 56.287 0.110 0.000 0.949 193 K CB -0.233 32.303 32.500 0.060 0.000 0.726 193 K HN 0.408 nan 8.250 nan 0.000 0.443 194 T N 1.455 116.077 114.554 0.115 0.000 2.665 194 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 194 T C 1.918 176.697 174.700 0.133 0.000 1.035 194 T CA 1.537 63.705 62.100 0.113 0.000 1.151 194 T CB -0.438 68.499 68.868 0.115 0.000 0.862 194 T HN 0.384 nan 8.240 nan 0.000 0.438 195 A N 1.266 124.179 122.820 0.155 0.000 1.849 195 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 195 A C 2.044 179.706 177.584 0.131 0.000 1.202 195 A CA 1.917 54.039 52.037 0.142 0.000 0.629 195 A CB -1.291 17.803 19.000 0.157 0.000 0.834 195 A HN 0.480 nan 8.150 nan 0.000 0.447 196 F N 0.796 120.763 119.950 0.028 0.000 2.026 196 F HA -0.265 4.262 4.527 -0.000 0.000 0.296 196 F C 2.172 177.976 175.800 0.006 0.000 1.133 196 F CA 2.267 60.271 58.000 0.007 0.000 1.188 196 F CB -0.262 38.736 39.000 -0.004 0.000 0.968 196 F HN 0.278 nan 8.300 nan 0.000 0.476 197 D N 0.445 121.104 120.400 0.431 0.000 2.160 197 D HA -0.248 4.392 4.640 -0.000 0.000 0.189 197 D C 2.106 178.491 176.300 0.142 0.000 1.003 197 D CA 2.135 56.296 54.000 0.269 0.000 0.846 197 D CB -0.679 40.212 40.800 0.152 0.000 0.949 197 D HN 0.497 nan 8.370 nan 0.000 0.446 198 E N 0.439 120.697 120.200 0.096 0.000 2.051 198 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 198 E C 2.137 178.745 176.600 0.013 0.000 0.991 198 E CA 1.059 57.488 56.400 0.048 0.000 0.799 198 E CB -0.127 29.597 29.700 0.040 0.000 0.748 198 E HN 0.239 nan 8.360 nan 0.000 0.449 199 A N 1.656 124.465 122.820 -0.019 0.000 1.849 199 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 199 A C 2.709 180.221 177.584 -0.120 0.000 1.202 199 A CA 2.413 54.394 52.037 -0.094 0.000 0.629 199 A CB -1.478 17.416 19.000 -0.177 0.000 0.834 199 A HN 0.283 nan 8.150 nan 0.000 0.447 200 I N -0.823 119.650 120.570 -0.163 0.000 2.399 200 I HA 0.058 4.228 4.170 -0.000 0.000 0.254 200 I C 2.704 178.815 176.117 -0.010 0.000 1.146 200 I CA 2.571 63.802 61.300 -0.116 0.000 1.412 200 I CB -1.960 36.045 38.000 0.008 0.000 1.076 200 I HN 0.626 nan 8.210 nan 0.000 0.432 201 A N -0.492 122.338 122.820 0.016 0.000 2.067 201 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 201 A C 1.837 179.433 177.584 0.020 0.000 1.158 201 A CA 1.320 53.375 52.037 0.030 0.000 0.661 201 A CB -0.469 18.553 19.000 0.037 0.000 0.801 201 A HN 0.800 nan 8.150 nan 0.000 0.452 202 E N -0.778 119.426 120.200 0.007 0.000 2.651 202 E HA 0.287 4.637 4.350 -0.000 0.000 0.208 202 E C 1.029 177.641 176.600 0.021 0.000 0.997 202 E CA -0.347 56.062 56.400 0.015 0.000 1.020 202 E CB 0.246 29.954 29.700 0.013 0.000 1.052 202 E HN 0.523 nan 8.360 nan 0.000 0.465 203 L N 1.475 122.705 121.223 0.013 0.000 1.994 203 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 203 L C 1.290 178.255 176.870 0.157 0.000 1.071 203 L CA 1.422 56.277 54.840 0.025 0.000 0.745 203 L CB 0.092 42.145 42.059 -0.010 0.000 0.892 203 L HN 0.312 nan 8.230 nan 0.000 0.431 207 S N -0.271 115.494 115.700 0.109 0.000 2.580 207 S HA 0.545 5.015 4.470 -0.000 0.000 0.274 207 S C 1.058 175.723 174.600 0.108 0.000 1.329 207 S CA 0.933 59.179 58.200 0.077 0.000 1.036 207 S CB 1.186 64.412 63.200 0.043 0.000 0.919 207 S HN 2.448 nan 8.310 nan 0.000 0.515 208 E N 1.231 121.453 120.200 0.037 0.000 2.347 208 E HA 0.047 4.397 4.350 -0.000 0.000 0.196 208 E C 2.005 178.632 176.600 0.045 0.000 1.008 208 E CA 1.400 57.805 56.400 0.009 0.000 0.852 208 E CB -1.603 28.067 29.700 -0.051 0.000 0.783 208 E HN 1.013 nan 8.360 nan 0.000 0.505 209 E N 0.337 120.559 120.200 0.037 0.000 2.072 209 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 209 E C 2.168 178.785 176.600 0.028 0.000 0.982 209 E CA 1.357 57.772 56.400 0.025 0.000 0.803 209 E CB -0.480 29.226 29.700 0.010 0.000 0.755 209 E HN 0.511 nan 8.360 nan 0.000 0.453 210 S N -1.139 114.578 115.700 0.028 0.000 2.540 210 S HA 0.163 4.633 4.470 -0.000 0.000 0.218 210 S C 1.504 176.112 174.600 0.013 0.000 0.977 210 S CA -0.051 58.139 58.200 -0.015 0.000 0.918 210 S CB -0.261 62.886 63.200 -0.088 0.000 0.806 210 S HN 0.555 nan 8.310 nan 0.000 0.496 211 Y N 3.144 123.415 120.300 -0.047 0.000 2.224 211 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 211 Y C 2.404 178.279 175.900 -0.040 0.000 1.146 211 Y CA 1.596 59.671 58.100 -0.043 0.000 1.182 211 Y CB 0.031 38.472 38.460 -0.032 0.000 0.983 211 Y HN 0.061 nan 8.280 nan 0.000 0.524 212 K N 0.365 120.831 120.400 0.109 0.000 2.001 212 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 212 K C 1.406 177.989 176.600 -0.027 0.000 1.048 212 K CA 2.185 58.502 56.287 0.051 0.000 0.932 212 K CB -0.506 32.028 32.500 0.057 0.000 0.715 212 K HN 0.270 nan 8.250 nan 0.000 0.437 213 D N 0.463 120.843 120.400 -0.034 0.000 2.178 213 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 213 D C 2.128 178.375 176.300 -0.089 0.000 0.974 213 D CA 1.583 55.555 54.000 -0.046 0.000 0.841 213 D CB -0.095 40.684 40.800 -0.034 0.000 0.953 213 D HN 0.462 nan 8.370 nan 0.000 0.478 214 S N -0.223 115.391 115.700 -0.143 0.000 2.355 214 S HA -0.149 4.320 4.470 -0.000 0.000 0.222 214 S C 2.097 176.555 174.600 -0.237 0.000 1.031 214 S CA 2.250 60.334 58.200 -0.193 0.000 0.993 214 S CB -0.982 62.070 63.200 -0.246 0.000 0.859 214 S HN 0.353 nan 8.310 nan 0.000 0.453 215 T N -0.377 113.997 114.554 -0.299 0.000 2.788 215 T HA 0.067 4.417 4.350 -0.000 0.000 0.268 215 T C 2.133 176.742 174.700 -0.151 0.000 1.044 215 T CA 2.107 64.045 62.100 -0.270 0.000 1.139 215 T CB -1.467 67.237 68.868 -0.273 0.000 0.867 215 T HN 0.730 nan 8.240 nan 0.000 0.454 216 L N 1.645 122.806 121.223 -0.104 0.000 1.955 216 L HA 0.182 4.522 4.340 -0.000 0.000 0.213 216 L C 3.001 179.835 176.870 -0.059 0.000 1.072 216 L CA 2.312 57.116 54.840 -0.059 0.000 0.755 216 L CB -1.862 40.176 42.059 -0.035 0.000 0.888 216 L HN 0.466 nan 8.230 nan 0.000 0.432 217 I N -1.019 119.514 120.570 -0.062 0.000 2.113 217 I HA -0.449 3.721 4.170 -0.000 0.000 0.242 217 I C 2.860 178.937 176.117 -0.066 0.000 1.057 217 I CA 2.446 63.717 61.300 -0.049 0.000 1.314 217 I CB -0.234 37.740 38.000 -0.044 0.000 1.022 217 I HN 0.543 nan 8.210 nan 0.000 0.408 218 M N -0.747 118.772 119.600 -0.135 0.000 2.144 218 M HA -0.283 4.197 4.480 -0.000 0.000 0.260 218 M C 2.340 178.604 176.300 -0.059 0.000 1.067 218 M CA 1.710 56.881 55.300 -0.215 0.000 1.095 218 M CB -0.398 31.943 32.600 -0.431 0.000 1.365 218 M HN 0.325 nan 8.290 nan 0.000 0.406 219 Q N 0.165 119.943 119.800 -0.037 0.000 2.123 219 Q HA -0.075 4.265 4.340 -0.000 0.000 0.199 219 Q C 2.072 178.070 176.000 -0.002 0.000 0.966 219 Q CA 1.210 57.023 55.803 0.017 0.000 0.845 219 Q CB -0.191 28.544 28.738 -0.005 0.000 0.907 219 Q HN 0.575 nan 8.270 nan 0.000 0.439 220 L N 0.311 121.518 121.223 -0.026 0.000 2.131 220 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 220 L C 2.356 179.179 176.870 -0.077 0.000 1.092 220 L CA 0.800 55.610 54.840 -0.051 0.000 0.759 220 L CB -0.412 41.627 42.059 -0.034 0.000 0.903 220 L HN 0.199 nan 8.230 nan 0.000 0.435 221 L N -1.080 120.133 121.223 -0.016 0.000 2.007 221 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 221 L C 2.991 179.856 176.870 -0.008 0.000 1.073 221 L CA 0.922 55.767 54.840 0.009 0.000 0.744 221 L CB -0.500 41.632 42.059 0.122 0.000 0.898 221 L HN 0.031 nan 8.230 nan 0.000 0.435 222 R N -0.264 120.318 120.500 0.137 0.000 2.237 222 R HA -0.134 4.206 4.340 -0.000 0.000 0.219 222 R C 1.630 177.866 176.300 -0.106 0.000 1.080 222 R CA 1.378 57.491 56.100 0.022 0.000 0.995 222 R CB -0.950 29.440 30.300 0.149 0.000 0.875 222 R HN 0.474 nan 8.270 nan 0.000 0.462 223 D N 0.011 120.337 120.400 -0.124 0.000 2.103 223 D HA -0.013 4.627 4.640 -0.000 0.000 0.199 223 D C 1.671 177.763 176.300 -0.346 0.000 0.978 223 D CA 1.260 55.149 54.000 -0.185 0.000 0.829 223 D CB -0.434 40.276 40.800 -0.150 0.000 0.981 223 D HN 0.256 nan 8.370 nan 0.000 0.464 224 N N 0.458 118.841 118.700 -0.528 0.000 2.188 224 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 224 N C 2.038 176.863 175.510 -1.142 0.000 1.018 224 N CA 0.314 52.699 53.050 -1.108 0.000 0.858 224 N CB -0.334 37.229 38.487 -1.540 0.000 0.989 224 N HN 0.205 nan 8.380 nan 0.000 0.426 225 L N 0.391 121.270 121.223 -0.574 0.000 2.083 225 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 225 L C 2.129 178.906 176.870 -0.156 0.000 1.083 225 L CA 1.069 55.782 54.840 -0.213 0.000 0.752 225 L CB -0.658 41.332 42.059 -0.115 0.000 0.899 225 L HN 0.155 nan 8.230 nan 0.000 0.433 226 T N -0.005 114.423 114.554 -0.209 0.000 2.674 226 T HA -0.214 4.136 4.350 -0.000 0.000 0.265 226 T C 1.865 176.487 174.700 -0.130 0.000 1.039 226 T CA 1.355 63.371 62.100 -0.141 0.000 1.150 226 T CB -0.321 68.464 68.868 -0.137 0.000 0.864 226 T HN 0.105 nan 8.240 nan 0.000 0.427 227 L N 0.186 121.267 121.223 -0.237 0.000 1.978 227 L HA -0.140 4.200 4.340 -0.000 0.000 0.218 227 L C 1.991 178.846 176.870 -0.025 0.000 1.075 227 L CA 1.751 56.472 54.840 -0.198 0.000 0.767 227 L CB -0.574 41.245 42.059 -0.400 0.000 0.890 227 L HN 0.420 nan 8.230 nan 0.000 0.434 228 W N 0.067 121.279 121.300 -0.148 0.000 2.848 228 W HA 0.090 4.750 4.660 -0.000 0.000 0.241 228 W C 1.027 177.553 176.519 0.012 0.000 1.289 228 W CA 0.899 58.178 57.345 -0.111 0.000 1.396 228 W CB -1.965 27.384 29.460 -0.185 0.000 1.138 228 W HN 0.357 nan 8.180 nan 0.000 0.677 229 T N 0.000 114.656 114.554 0.170 0.000 3.816 229 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 229 T CA 0.000 62.165 62.100 0.108 0.000 1.349 229 T CB 0.000 68.918 68.868 0.083 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658