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 3go6_1_A DATA FIRST_RESID 13 DATA SEQUENCE APRVCVVGSV NMDLTFVVDA LPRPGETVLA ASLTRTPGGK GANQAVAAAR DATA SEQUENCE AGAQVQFSGA FGDDPAAAQL RAHLRANAVG LDRTVTVPGP SGTAIIVVDA DATA SEQUENCE SAENTVLVAP GANAHLTPVP SAVANCDVLL TQLEIPVATA LAAARAAQSA DATA SEQUENCE DAVVMVNASP AGQDRSSLQD LAAIADVVIA NEHEANDWPS PPTHFVITLG DATA SEQUENCE VRGARYVGAD GVFEVPAPTV TPVDTAGAGD VFAGVLAANW PRNPGSPAER DATA SEQUENCE LRALRRACAA GALATLVSGV GDCAPAAAAI DAALRAN 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.593 177.584 0.015 0.000 1.274 13 A CA 0.000 52.042 52.037 0.009 0.000 0.836 13 A CB 0.000 19.005 19.000 0.009 0.000 0.831 14 P HA 0.425 nan 4.420 nan 0.000 0.271 14 P C -0.762 176.555 177.300 0.029 0.000 1.216 14 P CA -0.023 63.093 63.100 0.028 0.000 0.776 14 P CB 0.502 32.223 31.700 0.036 0.000 0.881 15 R N 1.384 121.903 120.500 0.032 0.000 2.198 15 R HA 0.443 4.800 4.340 0.028 0.000 0.339 15 R C -0.589 175.733 176.300 0.037 0.000 1.020 15 R CA -0.739 55.380 56.100 0.032 0.000 0.864 15 R CB 0.948 31.265 30.300 0.028 0.000 1.105 15 R HN 0.249 nan 8.270 nan 0.000 0.463 16 V N 3.563 123.500 119.914 0.038 0.000 2.394 16 V HA 0.187 4.324 4.120 0.028 0.000 0.282 16 V C -0.147 175.974 176.094 0.045 0.000 1.031 16 V CA -0.833 61.491 62.300 0.041 0.000 0.881 16 V CB 1.611 33.459 31.823 0.041 0.000 0.982 16 V HN 0.854 nan 8.190 nan 0.000 0.451 17 C N 6.976 126.299 119.300 0.038 0.000 2.264 17 C HA 0.722 5.199 4.460 0.028 0.000 0.324 17 C C -0.087 174.928 174.990 0.042 0.000 1.267 17 C CA -0.331 58.710 59.018 0.038 0.000 1.618 17 C CB 0.045 27.796 27.740 0.017 0.000 2.278 17 C HN 0.692 nan 8.230 nan 0.000 0.499 18 V N 7.368 127.332 119.914 0.083 0.000 2.370 18 V HA 0.420 4.557 4.120 0.028 0.000 0.279 18 V C -0.021 176.087 176.094 0.024 0.000 1.029 18 V CA -0.313 62.056 62.300 0.114 0.000 0.870 18 V CB 1.427 33.401 31.823 0.251 0.000 0.984 18 V HN 0.710 nan 8.190 nan 0.000 0.451 19 V N 4.981 124.878 119.914 -0.027 0.000 2.334 19 V HA 0.952 5.089 4.120 0.028 0.000 0.281 19 V C 0.593 176.646 176.094 -0.069 0.000 1.016 19 V CA 0.521 62.740 62.300 -0.134 0.000 0.832 19 V CB 0.824 32.587 31.823 -0.100 0.000 0.999 19 V HN 1.122 nan 8.190 nan 0.000 0.439 20 G N 3.566 112.303 108.800 -0.105 0.000 2.364 20 G HA2 0.517 4.494 3.960 0.028 0.000 0.286 20 G HA3 0.517 4.494 3.960 0.028 0.000 0.286 20 G C -0.758 174.227 174.900 0.140 0.000 1.241 20 G CA 0.090 45.226 45.100 0.060 0.000 0.887 20 G HN 0.794 nan 8.290 nan 0.000 0.484 21 S N -1.684 114.130 115.700 0.189 0.000 2.608 21 S HA 0.787 5.274 4.470 0.028 0.000 0.291 21 S C -0.791 173.904 174.600 0.158 0.000 1.146 21 S CA -0.649 57.635 58.200 0.139 0.000 1.043 21 S CB 1.897 65.131 63.200 0.057 0.000 1.037 21 S HN 1.806 nan 8.310 nan 0.000 0.520 22 V N 2.074 122.029 119.914 0.068 0.000 2.623 22 V HA 0.614 4.751 4.120 0.028 0.000 0.304 22 V C -1.887 174.209 176.094 0.003 0.000 1.054 22 V CA -0.571 61.716 62.300 -0.022 0.000 0.882 22 V CB 1.646 33.385 31.823 -0.141 0.000 1.002 22 V HN 1.019 nan 8.190 nan 0.000 0.424 23 N N 4.966 123.675 118.700 0.015 0.000 2.262 23 N HA 0.520 5.277 4.740 0.028 0.000 0.295 23 N C -0.945 174.579 175.510 0.024 0.000 1.161 23 N CA -0.637 52.429 53.050 0.028 0.000 0.767 23 N CB 2.067 40.567 38.487 0.021 0.000 1.499 23 N HN 0.717 nan 8.380 nan 0.000 0.476 24 M N 1.321 120.941 119.600 0.032 0.000 2.185 24 M HA 0.235 4.732 4.480 0.028 0.000 0.357 24 M C -1.033 175.270 176.300 0.005 0.000 1.260 24 M CA 0.127 55.434 55.300 0.011 0.000 1.124 24 M CB 0.119 32.732 32.600 0.021 0.000 1.600 24 M HN 0.262 nan 8.290 nan 0.000 0.467 25 D N 5.414 125.803 120.400 -0.018 0.000 2.193 25 D HA 0.393 5.050 4.640 0.028 0.000 0.244 25 D C -0.992 175.296 176.300 -0.019 0.000 1.064 25 D CA 0.093 54.089 54.000 -0.007 0.000 0.845 25 D CB 1.092 41.878 40.800 -0.024 0.000 1.148 25 D HN 0.604 nan 8.370 nan 0.000 0.464 26 L N 2.272 123.507 121.223 0.020 0.000 2.276 26 L HA 0.329 4.686 4.340 0.028 0.000 0.286 26 L C 0.042 176.905 176.870 -0.012 0.000 1.024 26 L CA -0.425 54.391 54.840 -0.040 0.000 0.826 26 L CB 1.224 43.327 42.059 0.073 0.000 1.211 26 L HN 0.140 nan 8.230 nan 0.000 0.422 27 T N 3.093 117.559 114.554 -0.147 0.000 2.758 27 T HA 0.556 4.923 4.350 0.028 0.000 0.285 27 T C -0.511 174.091 174.700 -0.163 0.000 0.981 27 T CA -0.208 61.868 62.100 -0.040 0.000 0.965 27 T CB 0.555 69.403 68.868 -0.033 0.000 0.927 27 T HN 0.088 nan 8.240 nan 0.000 0.448 28 F N 1.733 121.679 119.950 -0.007 0.000 2.482 28 F HA 0.558 5.099 4.527 0.024 0.000 0.331 28 F C 0.059 175.855 175.800 -0.006 0.000 1.115 28 F CA -1.126 56.870 58.000 -0.006 0.000 0.955 28 F CB 1.543 40.540 39.000 -0.005 0.000 1.136 28 F HN 0.181 nan 8.300 nan 0.000 0.452 29 V N 4.620 124.624 119.914 0.151 0.000 2.394 29 V HA 0.623 4.760 4.120 0.028 0.000 0.282 29 V C -0.269 175.882 176.094 0.095 0.000 1.031 29 V CA -0.636 61.720 62.300 0.093 0.000 0.881 29 V CB 1.501 33.351 31.823 0.045 0.000 0.982 29 V HN 0.616 nan 8.190 nan 0.000 0.451 30 V N 1.330 121.285 119.914 0.068 0.000 3.126 30 V HA 0.633 4.770 4.120 0.028 0.000 0.314 30 V C 0.515 176.626 176.094 0.027 0.000 1.138 30 V CA -0.488 61.840 62.300 0.047 0.000 1.034 30 V CB 2.041 33.883 31.823 0.032 0.000 1.075 30 V HN 0.626 nan 8.190 nan 0.000 0.442 31 D N 1.334 121.745 120.400 0.018 0.000 2.091 31 D HA 0.235 4.892 4.640 0.028 0.000 0.199 31 D C 0.663 176.967 176.300 0.006 0.000 0.980 31 D CA 1.711 55.718 54.000 0.011 0.000 0.831 31 D CB 0.139 40.943 40.800 0.008 0.000 0.987 31 D HN 1.139 nan 8.370 nan 0.000 0.460 32 A N -0.112 122.709 122.820 0.002 0.000 2.365 32 A HA 0.571 4.908 4.320 0.028 0.000 0.318 32 A C -0.721 176.857 177.584 -0.009 0.000 1.091 32 A CA -0.699 51.335 52.037 -0.004 0.000 0.763 32 A CB 0.956 19.951 19.000 -0.007 0.000 1.248 32 A HN 0.245 nan 8.150 nan 0.000 0.442 33 L N 2.342 123.557 121.223 -0.013 0.000 2.525 33 L HA 0.173 4.529 4.340 0.028 0.000 0.278 33 L C -1.878 174.974 176.870 -0.030 0.000 1.218 33 L CA -1.139 53.688 54.840 -0.023 0.000 0.878 33 L CB -0.089 41.956 42.059 -0.024 0.000 1.127 33 L HN 0.461 nan 8.230 nan 0.000 0.492 34 P HA 0.177 nan 4.420 nan 0.000 0.268 34 P C -0.708 176.568 177.300 -0.040 0.000 1.205 34 P CA -0.071 63.002 63.100 -0.045 0.000 0.771 34 P CB 0.567 32.228 31.700 -0.066 0.000 0.858 35 R N 3.227 123.707 120.500 -0.033 0.000 2.596 35 R HA 0.469 4.826 4.340 0.028 0.000 0.267 35 R C -2.170 174.112 176.300 -0.030 0.000 1.026 35 R CA -1.979 54.103 56.100 -0.030 0.000 1.087 35 R CB -0.176 30.110 30.300 -0.024 0.000 1.132 35 R HN 0.336 nan 8.270 nan 0.000 0.531 36 P HA -0.028 nan 4.420 nan 0.000 0.262 36 P C 0.412 177.698 177.300 -0.023 0.000 1.182 36 P CA 1.066 64.150 63.100 -0.026 0.000 0.761 36 P CB 0.531 32.218 31.700 -0.022 0.000 0.795 37 G N 1.482 110.267 108.800 -0.024 0.000 2.225 37 G HA2 -0.266 3.710 3.960 0.028 0.000 0.254 37 G HA3 -0.266 3.710 3.960 0.028 0.000 0.254 37 G C 0.259 175.146 174.900 -0.022 0.000 0.988 37 G CA -0.101 44.986 45.100 -0.021 0.000 0.625 37 G HN 0.593 nan 8.290 nan 0.000 0.527 38 E N 0.666 120.851 120.200 -0.026 0.000 2.349 38 E HA 0.534 4.901 4.350 0.028 0.000 0.265 38 E C -0.360 176.222 176.600 -0.031 0.000 1.064 38 E CA 0.037 56.422 56.400 -0.026 0.000 0.886 38 E CB 0.579 30.263 29.700 -0.027 0.000 1.036 38 E HN 0.130 nan 8.360 nan 0.000 0.413 39 T N 2.179 116.717 114.554 -0.027 0.000 2.786 39 T HA 0.402 4.769 4.350 0.028 0.000 0.283 39 T C -0.877 173.807 174.700 -0.027 0.000 0.992 39 T CA -0.589 61.494 62.100 -0.029 0.000 0.954 39 T CB 1.102 69.958 68.868 -0.020 0.000 0.934 39 T HN 0.139 nan 8.240 nan 0.000 0.440 40 V N 4.115 124.007 119.914 -0.036 0.000 2.604 40 V HA 0.494 4.631 4.120 0.028 0.000 0.305 40 V C -0.626 175.458 176.094 -0.017 0.000 1.043 40 V CA -0.994 61.290 62.300 -0.028 0.000 0.888 40 V CB 2.012 33.812 31.823 -0.039 0.000 0.995 40 V HN 0.685 nan 8.190 nan 0.000 0.429 41 L N 4.857 126.082 121.223 0.004 0.000 2.257 41 L HA 0.778 5.135 4.340 0.028 0.000 0.290 41 L C 0.536 177.435 176.870 0.048 0.000 1.044 41 L CA 0.049 54.905 54.840 0.027 0.000 0.810 41 L CB 0.704 42.778 42.059 0.024 0.000 1.193 41 L HN 0.801 nan 8.230 nan 0.000 0.425 42 A N 4.168 127.045 122.820 0.094 0.000 2.407 42 A HA 0.573 4.910 4.320 0.028 0.000 0.248 42 A C 1.170 178.813 177.584 0.099 0.000 1.082 42 A CA 0.292 52.413 52.037 0.141 0.000 0.785 42 A CB 0.478 19.679 19.000 0.335 0.000 1.020 42 A HN 1.108 nan 8.150 nan 0.000 0.489 43 A N 1.317 124.183 122.820 0.078 0.000 1.970 43 A HA 0.375 4.712 4.320 0.028 0.000 0.216 43 A C 1.155 178.758 177.584 0.031 0.000 1.170 43 A CA 1.555 53.619 52.037 0.045 0.000 0.645 43 A CB -0.467 18.554 19.000 0.034 0.000 0.816 43 A HN 1.949 nan 8.150 nan 0.000 0.447 44 S N -2.265 113.454 115.700 0.032 0.000 2.588 44 S HA 0.634 5.121 4.470 0.028 0.000 0.269 44 S C -1.372 173.174 174.600 -0.091 0.000 1.157 44 S CA -0.640 57.547 58.200 -0.021 0.000 0.824 44 S CB 1.309 64.493 63.200 -0.026 0.000 1.126 44 S HN 1.064 nan 8.310 nan 0.000 0.464 45 L N 1.458 122.571 121.223 -0.184 0.000 2.470 45 L HA 0.839 5.196 4.340 0.028 0.000 0.268 45 L C -0.561 176.143 176.870 -0.277 0.000 0.964 45 L CA 0.219 54.815 54.840 -0.405 0.000 0.839 45 L CB 1.998 43.732 42.059 -0.542 0.000 1.276 45 L HN 1.180 nan 8.230 nan 0.000 0.403 46 T N 1.554 115.942 114.554 -0.277 0.000 2.924 46 T HA 0.680 5.047 4.350 0.028 0.000 0.291 46 T C -0.546 174.044 174.700 -0.183 0.000 1.045 46 T CA -0.823 61.169 62.100 -0.179 0.000 1.015 46 T CB 1.776 70.572 68.868 -0.119 0.000 1.103 46 T HN 0.805 nan 8.240 nan 0.000 0.496 47 R N 1.551 121.975 120.500 -0.128 0.000 2.388 47 R HA 0.582 4.939 4.340 0.028 0.000 0.314 47 R C -1.009 175.240 176.300 -0.086 0.000 0.959 47 R CA -0.412 55.627 56.100 -0.100 0.000 0.851 47 R CB 0.859 31.111 30.300 -0.080 0.000 1.168 47 R HN 1.047 nan 8.270 nan 0.000 0.472 48 T N 1.570 116.069 114.554 -0.091 0.000 2.916 48 T HA 0.502 4.869 4.350 0.028 0.000 0.305 48 T C -2.889 171.721 174.700 -0.150 0.000 1.119 48 T CA -2.355 59.672 62.100 -0.122 0.000 1.008 48 T CB 2.106 70.897 68.868 -0.129 0.000 1.129 48 T HN 0.260 nan 8.240 nan 0.000 0.480 49 P HA 0.481 nan 4.420 nan 0.000 0.268 49 P C 0.372 177.500 177.300 -0.286 0.000 1.204 49 P CA 0.459 63.403 63.100 -0.260 0.000 0.768 49 P CB 0.761 32.213 31.700 -0.413 0.000 0.842 50 G N 0.605 109.334 108.800 -0.119 0.000 2.899 50 G HA2 0.636 4.613 3.960 0.028 0.000 0.137 50 G HA3 0.636 4.613 3.960 0.028 0.000 0.137 50 G C -0.514 174.371 174.900 -0.025 0.000 1.198 50 G CA -0.092 44.970 45.100 -0.062 0.000 1.126 50 G HN 0.758 nan 8.290 nan 0.000 0.589 51 G N -0.634 108.159 108.800 -0.011 0.000 3.067 51 G HA2 -0.002 3.975 3.960 0.028 0.000 0.686 51 G HA3 -0.002 3.975 3.960 0.028 0.000 0.686 51 G C 0.427 175.329 174.900 0.002 0.000 1.119 51 G CA 0.476 45.576 45.100 -0.001 0.000 0.790 51 G HN 0.710 nan 8.290 nan 0.000 0.605 52 K N 0.899 121.312 120.400 0.022 0.000 2.089 52 K HA -0.173 4.164 4.320 0.028 0.000 0.210 52 K C 2.776 179.401 176.600 0.041 0.000 1.048 52 K CA 2.191 58.496 56.287 0.031 0.000 0.926 52 K CB -0.192 32.330 32.500 0.035 0.000 0.714 52 K HN 0.740 nan 8.250 nan 0.000 0.448 53 G N 0.816 109.663 108.800 0.079 0.000 2.394 53 G HA2 -0.212 3.765 3.960 0.028 0.000 0.214 53 G HA3 -0.212 3.765 3.960 0.028 0.000 0.214 53 G C 1.636 176.518 174.900 -0.029 0.000 1.176 53 G CA 0.853 46.059 45.100 0.178 0.000 0.786 53 G HN 0.362 nan 8.290 nan 0.000 0.533 54 A N 1.493 124.141 122.820 -0.288 0.000 1.883 54 A HA -0.139 4.197 4.320 0.028 0.000 0.217 54 A C 2.290 179.773 177.584 -0.168 0.000 1.186 54 A CA 2.076 53.827 52.037 -0.477 0.000 0.624 54 A CB -0.551 18.246 19.000 -0.338 0.000 0.822 54 A HN 0.349 nan 8.150 nan 0.000 0.444 55 N N -0.074 118.594 118.700 -0.053 0.000 2.120 55 N HA -0.167 4.590 4.740 0.028 0.000 0.188 55 N C 1.886 177.398 175.510 0.005 0.000 1.024 55 N CA 1.702 54.757 53.050 0.008 0.000 0.852 55 N CB -0.511 37.990 38.487 0.024 0.000 1.003 55 N HN 0.696 nan 8.380 nan 0.000 0.424 56 Q N 0.161 119.966 119.800 0.009 0.000 2.119 56 Q HA 0.087 4.444 4.340 0.028 0.000 0.201 56 Q C 2.081 178.092 176.000 0.018 0.000 0.972 56 Q CA 1.279 57.098 55.803 0.026 0.000 0.847 56 Q CB -0.100 28.665 28.738 0.044 0.000 0.903 56 Q HN 0.393 nan 8.270 nan 0.000 0.433 57 A N 0.395 123.218 122.820 0.004 0.000 1.877 57 A HA -0.140 4.197 4.320 0.028 0.000 0.216 57 A C 2.328 179.895 177.584 -0.028 0.000 1.186 57 A CA 1.303 53.344 52.037 0.006 0.000 0.620 57 A CB -0.729 18.267 19.000 -0.006 0.000 0.822 57 A HN 0.205 nan 8.150 nan 0.000 0.443 58 V N -0.124 119.752 119.914 -0.064 0.000 2.343 58 V HA -0.257 3.880 4.120 0.028 0.000 0.247 58 V C 3.062 179.139 176.094 -0.028 0.000 1.051 58 V CA 1.994 64.251 62.300 -0.071 0.000 1.036 58 V CB -1.212 30.557 31.823 -0.090 0.000 0.654 58 V HN 0.623 nan 8.190 nan 0.000 0.451 59 A N -0.060 122.756 122.820 -0.006 0.000 1.902 59 A HA -0.115 4.222 4.320 0.028 0.000 0.217 59 A C 2.437 180.021 177.584 0.001 0.000 1.181 59 A CA 2.081 54.121 52.037 0.005 0.000 0.623 59 A CB -0.830 18.181 19.000 0.018 0.000 0.818 59 A HN 0.573 nan 8.150 nan 0.000 0.443 60 A N -0.138 122.684 122.820 0.004 0.000 1.908 60 A HA 0.125 4.461 4.320 0.028 0.000 0.218 60 A C 2.502 180.088 177.584 0.004 0.000 1.181 60 A CA 2.221 54.263 52.037 0.007 0.000 0.627 60 A CB -1.000 18.011 19.000 0.018 0.000 0.818 60 A HN 1.053 nan 8.150 nan 0.000 0.445 61 A N -0.216 122.603 122.820 -0.002 0.000 1.873 61 A HA -0.146 4.191 4.320 0.028 0.000 0.215 61 A C 2.228 179.807 177.584 -0.009 0.000 1.186 61 A CA 1.454 53.487 52.037 -0.006 0.000 0.616 61 A CB -0.470 18.520 19.000 -0.018 0.000 0.823 61 A HN 0.543 nan 8.150 nan 0.000 0.442 62 R N -0.487 120.006 120.500 -0.012 0.000 2.120 62 R HA -0.051 4.306 4.340 0.028 0.000 0.234 62 R C 2.084 178.381 176.300 -0.005 0.000 1.123 62 R CA 1.049 57.144 56.100 -0.009 0.000 0.975 62 R CB -0.387 29.909 30.300 -0.007 0.000 0.866 62 R HN 0.487 nan 8.270 nan 0.000 0.446 63 A N -0.069 122.749 122.820 -0.004 0.000 2.235 63 A HA 0.186 4.523 4.320 0.028 0.000 0.208 63 A C 1.397 178.980 177.584 -0.003 0.000 1.172 63 A CA 0.938 52.972 52.037 -0.005 0.000 0.786 63 A CB -0.002 18.993 19.000 -0.008 0.000 0.804 63 A HN 0.473 nan 8.150 nan 0.000 0.479 64 G N -2.562 106.238 108.800 -0.001 0.000 2.184 64 G HA2 0.170 4.147 3.960 0.028 0.000 0.206 64 G HA3 0.170 4.147 3.960 0.028 0.000 0.206 64 G C 0.383 175.287 174.900 0.005 0.000 0.995 64 G CA 0.094 45.195 45.100 0.001 0.000 0.651 64 G HN 1.450 nan 8.290 nan 0.000 0.511 65 A N -0.366 122.460 122.820 0.009 0.000 2.332 65 A HA 0.735 5.072 4.320 0.028 0.000 0.258 65 A C 0.385 177.978 177.584 0.016 0.000 1.087 65 A CA 0.186 52.233 52.037 0.016 0.000 0.802 65 A CB 0.670 19.683 19.000 0.022 0.000 1.042 65 A HN 0.523 nan 8.150 nan 0.000 0.489 66 Q N 0.577 120.389 119.800 0.019 0.000 2.322 66 Q HA 0.507 4.864 4.340 0.028 0.000 0.256 66 Q C -1.087 174.930 176.000 0.030 0.000 0.960 66 Q CA 0.177 55.993 55.803 0.021 0.000 0.934 66 Q CB 0.976 29.726 28.738 0.020 0.000 1.200 66 Q HN 0.457 nan 8.270 nan 0.000 0.435 67 V N 4.491 124.426 119.914 0.034 0.000 2.555 67 V HA 0.480 4.617 4.120 0.028 0.000 0.302 67 V C -0.403 175.733 176.094 0.069 0.000 1.038 67 V CA -0.910 61.420 62.300 0.051 0.000 0.887 67 V CB 1.860 33.711 31.823 0.048 0.000 0.991 67 V HN 0.652 nan 8.190 nan 0.000 0.434 68 Q N 3.047 122.897 119.800 0.084 0.000 2.337 68 Q HA 0.526 4.882 4.340 0.028 0.000 0.266 68 Q C -1.273 174.829 176.000 0.171 0.000 1.023 68 Q CA -0.473 55.394 55.803 0.107 0.000 0.829 68 Q CB 2.974 31.750 28.738 0.064 0.000 1.306 68 Q HN 0.694 nan 8.270 nan 0.000 0.449 69 F N 1.081 121.050 119.950 0.031 0.000 2.458 69 F HA 0.442 4.983 4.527 0.023 0.000 0.336 69 F C -0.447 175.371 175.800 0.029 0.000 1.114 69 F CA -0.618 57.397 58.000 0.026 0.000 0.987 69 F CB 1.701 40.724 39.000 0.038 0.000 1.130 69 F HN 0.325 nan 8.300 nan 0.000 0.458 70 S N 4.243 119.516 115.700 -0.711 0.000 2.530 70 S HA 0.863 5.350 4.470 0.028 0.000 0.322 70 S C -0.451 173.514 174.600 -1.058 0.000 1.085 70 S CA 0.078 57.895 58.200 -0.638 0.000 1.096 70 S CB 0.380 63.398 63.200 -0.303 0.000 0.988 70 S HN 1.256 nan 8.310 nan 0.000 0.466 71 G N 2.097 110.354 108.800 -0.905 0.000 2.623 71 G HA2 0.680 4.657 3.960 0.028 0.000 0.290 71 G HA3 0.680 4.657 3.960 0.028 0.000 0.290 71 G C -1.533 173.150 174.900 -0.363 0.000 1.437 71 G CA -0.258 44.418 45.100 -0.706 0.000 0.798 71 G HN 1.012 nan 8.290 nan 0.000 0.488 72 A N -0.047 122.619 122.820 -0.257 0.000 2.287 72 A HA 0.811 5.148 4.320 0.028 0.000 0.317 72 A C -1.034 176.450 177.584 -0.167 0.000 1.220 72 A CA -0.519 51.448 52.037 -0.118 0.000 0.835 72 A CB 0.308 19.295 19.000 -0.022 0.000 1.180 72 A HN 0.486 nan 8.150 nan 0.000 0.500 73 F N 1.452 121.461 119.950 0.098 0.000 2.399 73 F HA 0.563 5.099 4.527 0.016 0.000 0.328 73 F C 1.357 177.202 175.800 0.074 0.000 1.084 73 F CA 0.203 58.262 58.000 0.098 0.000 1.053 73 F CB 1.454 40.510 39.000 0.093 0.000 1.209 73 F HN 0.683 nan 8.300 nan 0.000 0.502 74 G N 0.006 108.961 108.800 0.259 0.000 2.616 74 G HA2 0.245 4.222 3.960 0.028 0.000 0.268 74 G HA3 0.245 4.222 3.960 0.028 0.000 0.268 74 G C -0.559 174.427 174.900 0.143 0.000 1.213 74 G CA -0.583 44.615 45.100 0.163 0.000 0.926 74 G HN 0.700 nan 8.290 nan 0.000 0.523 75 D N -0.495 119.959 120.400 0.090 0.000 3.071 75 D HA 0.152 4.809 4.640 0.028 0.000 0.259 75 D C -0.504 175.824 176.300 0.047 0.000 1.331 75 D CA -0.592 53.446 54.000 0.062 0.000 0.861 75 D CB 0.046 40.873 40.800 0.044 0.000 1.059 75 D HN 0.308 nan 8.370 nan 0.000 0.486 76 D N -1.911 118.523 120.400 0.057 0.000 2.493 76 D HA 0.341 4.998 4.640 0.028 0.000 0.239 76 D C -1.980 174.342 176.300 0.035 0.000 1.049 76 D CA -2.022 52.004 54.000 0.044 0.000 1.008 76 D CB 0.811 41.642 40.800 0.052 0.000 1.398 76 D HN -0.263 nan 8.370 nan 0.000 0.513 77 P HA -0.110 nan 4.420 nan 0.000 0.216 77 P C 1.341 178.655 177.300 0.023 0.000 1.150 77 P CA 2.560 65.671 63.100 0.017 0.000 0.843 77 P CB -0.047 31.661 31.700 0.014 0.000 0.787 78 A N 0.128 122.971 122.820 0.039 0.000 1.917 78 A HA -0.217 4.119 4.320 0.028 0.000 0.219 78 A C 2.342 179.970 177.584 0.073 0.000 1.182 78 A CA 2.314 54.383 52.037 0.053 0.000 0.633 78 A CB -1.618 17.422 19.000 0.067 0.000 0.819 78 A HN 0.226 nan 8.150 nan 0.000 0.448 79 A N -0.366 122.506 122.820 0.087 0.000 1.978 79 A HA 0.135 4.472 4.320 0.028 0.000 0.220 79 A C 2.459 180.005 177.584 -0.063 0.000 1.170 79 A CA 2.080 54.174 52.037 0.094 0.000 0.636 79 A CB -0.894 18.165 19.000 0.097 0.000 0.810 79 A HN 1.099 nan 8.150 nan 0.000 0.448 80 A N -0.861 121.929 122.820 -0.049 0.000 1.898 80 A HA -0.210 4.127 4.320 0.028 0.000 0.216 80 A C 2.190 179.747 177.584 -0.046 0.000 1.181 80 A CA 1.757 53.749 52.037 -0.074 0.000 0.620 80 A CB -0.550 18.424 19.000 -0.042 0.000 0.819 80 A HN 0.648 nan 8.150 nan 0.000 0.442 81 Q N -0.433 119.364 119.800 -0.005 0.000 2.119 81 Q HA -0.093 4.264 4.340 0.028 0.000 0.201 81 Q C 1.979 178.014 176.000 0.057 0.000 0.972 81 Q CA 1.300 57.114 55.803 0.018 0.000 0.847 81 Q CB -0.214 28.532 28.738 0.014 0.000 0.903 81 Q HN 0.697 nan 8.270 nan 0.000 0.433 82 L N -0.169 121.108 121.223 0.090 0.000 2.027 82 L HA -0.177 4.180 4.340 0.028 0.000 0.206 82 L C 2.637 179.633 176.870 0.210 0.000 1.074 82 L CA 1.288 56.251 54.840 0.205 0.000 0.745 82 L CB -0.374 41.908 42.059 0.371 0.000 0.898 82 L HN 0.166 nan 8.230 nan 0.000 0.433 83 R N 0.023 120.503 120.500 -0.034 0.000 2.081 83 R HA -0.135 4.222 4.340 0.028 0.000 0.235 83 R C 2.454 178.736 176.300 -0.031 0.000 1.131 83 R CA 1.413 57.410 56.100 -0.172 0.000 0.960 83 R CB -0.525 29.510 30.300 -0.442 0.000 0.856 83 R HN 0.357 nan 8.270 nan 0.000 0.436 84 A N 0.327 123.138 122.820 -0.014 0.000 1.933 84 A HA -0.230 4.107 4.320 0.028 0.000 0.218 84 A C 1.916 179.528 177.584 0.047 0.000 1.175 84 A CA 1.794 53.835 52.037 0.007 0.000 0.628 84 A CB -0.699 18.305 19.000 0.008 0.000 0.814 84 A HN 0.449 nan 8.150 nan 0.000 0.444 85 H N 0.037 119.102 119.070 -0.007 0.000 2.319 85 H HA -0.068 4.505 4.556 0.028 0.000 0.299 85 H C 1.683 177.005 175.328 -0.011 0.000 1.092 85 H CA 2.128 58.171 56.048 -0.007 0.000 1.302 85 H CB -0.325 29.435 29.762 -0.004 0.000 1.373 85 H HN 0.369 nan 8.280 nan 0.000 0.497 86 L N -0.189 120.965 121.223 -0.115 0.000 2.027 86 L HA -0.126 4.230 4.340 0.028 0.000 0.206 86 L C 2.854 179.663 176.870 -0.101 0.000 1.074 86 L CA 1.465 56.208 54.840 -0.162 0.000 0.745 86 L CB -0.362 41.682 42.059 -0.025 0.000 0.898 86 L HN 0.262 nan 8.230 nan 0.000 0.433 87 R N 0.012 120.487 120.500 -0.041 0.000 2.091 87 R HA -0.170 4.187 4.340 0.028 0.000 0.238 87 R C 2.329 178.602 176.300 -0.045 0.000 1.136 87 R CA 1.408 57.491 56.100 -0.028 0.000 0.959 87 R CB -0.608 29.682 30.300 -0.017 0.000 0.856 87 R HN 0.364 nan 8.270 nan 0.000 0.437 88 A N 1.231 124.016 122.820 -0.058 0.000 2.070 88 A HA -0.105 4.232 4.320 0.028 0.000 0.220 88 A C 1.388 178.927 177.584 -0.074 0.000 1.159 88 A CA 1.160 53.167 52.037 -0.050 0.000 0.656 88 A CB -0.158 18.826 19.000 -0.028 0.000 0.800 88 A HN 0.276 nan 8.150 nan 0.000 0.453 89 N N -0.879 117.745 118.700 -0.126 0.000 2.238 89 N HA 0.312 5.069 4.740 0.028 0.000 0.222 89 N C 0.546 176.010 175.510 -0.077 0.000 1.133 89 N CA 0.749 53.725 53.050 -0.122 0.000 0.854 89 N CB 0.572 38.928 38.487 -0.217 0.000 1.041 89 N HN 0.544 nan 8.380 nan 0.000 0.510 90 A N -0.204 122.586 122.820 -0.051 0.000 2.860 90 A HA -0.176 4.161 4.320 0.028 0.000 0.267 90 A C 0.075 177.653 177.584 -0.011 0.000 1.421 90 A CA 0.452 52.475 52.037 -0.023 0.000 0.831 90 A CB -2.178 16.812 19.000 -0.016 0.000 1.041 90 A HN 0.067 nan 8.150 nan 0.000 0.623 91 V N 0.357 120.261 119.914 -0.017 0.000 2.383 91 V HA 0.572 4.709 4.120 0.028 0.000 0.275 91 V C 1.310 177.441 176.094 0.061 0.000 1.036 91 V CA -0.052 62.261 62.300 0.020 0.000 0.889 91 V CB 1.296 33.115 31.823 -0.007 0.000 0.985 91 V HN 1.103 nan 8.190 nan 0.000 0.459 92 G N 3.992 112.841 108.800 0.081 0.000 2.442 92 G HA2 0.426 4.403 3.960 0.028 0.000 0.249 92 G HA3 0.426 4.403 3.960 0.028 0.000 0.249 92 G C 0.233 175.223 174.900 0.150 0.000 1.263 92 G CA -0.321 44.834 45.100 0.091 0.000 0.846 92 G HN 0.748 nan 8.290 nan 0.000 0.555 93 L N 1.241 122.547 121.223 0.139 0.000 3.069 93 L HA 0.180 4.537 4.340 0.028 0.000 0.271 93 L C 0.892 177.844 176.870 0.136 0.000 1.201 93 L CA -0.205 54.753 54.840 0.197 0.000 1.015 93 L CB 0.565 42.749 42.059 0.207 0.000 1.371 93 L HN 0.392 nan 8.230 nan 0.000 0.574 94 D N 1.331 121.783 120.400 0.087 0.000 2.310 94 D HA -0.093 4.563 4.640 0.028 0.000 0.212 94 D C 1.486 177.816 176.300 0.050 0.000 0.965 94 D CA 0.978 55.013 54.000 0.059 0.000 0.879 94 D CB 0.172 40.996 40.800 0.040 0.000 0.921 94 D HN 0.339 nan 8.370 nan 0.000 0.510 95 R N 0.456 120.983 120.500 0.045 0.000 2.466 95 R HA 0.115 4.472 4.340 0.028 0.000 0.279 95 R C 0.706 177.002 176.300 -0.007 0.000 0.976 95 R CA -0.041 56.065 56.100 0.009 0.000 1.081 95 R CB 0.330 30.619 30.300 -0.018 0.000 1.215 95 R HN 0.097 nan 8.270 nan 0.000 0.546 96 T N -1.721 112.870 114.554 0.062 0.000 2.881 96 T HA 0.549 4.915 4.350 0.028 0.000 0.278 96 T C 0.442 175.213 174.700 0.118 0.000 0.982 96 T CA -0.738 61.420 62.100 0.097 0.000 0.989 96 T CB 1.707 70.795 68.868 0.366 0.000 1.058 96 T HN -0.033 nan 8.240 nan 0.000 0.529 97 V N -2.077 117.916 119.914 0.133 0.000 3.040 97 V HA 0.811 4.947 4.120 0.028 0.000 0.312 97 V C -0.359 175.859 176.094 0.207 0.000 1.115 97 V CA -0.955 61.420 62.300 0.125 0.000 0.998 97 V CB 1.700 33.557 31.823 0.058 0.000 1.042 97 V HN 1.035 nan 8.190 nan 0.000 0.433 98 T N 2.072 116.718 114.554 0.153 0.000 2.794 98 T HA 0.696 5.063 4.350 0.028 0.000 0.280 98 T C -0.460 174.300 174.700 0.101 0.000 0.987 98 T CA -0.272 61.922 62.100 0.156 0.000 0.993 98 T CB 1.414 70.349 68.868 0.111 0.000 0.939 98 T HN 0.705 nan 8.240 nan 0.000 0.449 99 V N 5.772 125.747 119.914 0.103 0.000 2.715 99 V HA 0.439 4.575 4.120 0.028 0.000 0.310 99 V C -2.222 173.898 176.094 0.044 0.000 1.054 99 V CA -2.432 59.906 62.300 0.062 0.000 0.928 99 V CB 2.021 33.892 31.823 0.081 0.000 1.007 99 V HN 0.683 nan 8.190 nan 0.000 0.437 100 P HA 0.381 nan 4.420 nan 0.000 0.267 100 P C 0.313 177.614 177.300 0.002 0.000 1.200 100 P CA 1.293 64.390 63.100 -0.004 0.000 0.772 100 P CB 0.355 32.035 31.700 -0.035 0.000 0.855 101 G N 2.689 111.501 108.800 0.020 0.000 2.660 101 G HA2 -0.098 3.879 3.960 0.028 0.000 0.247 101 G HA3 -0.098 3.879 3.960 0.028 0.000 0.247 101 G C -3.059 171.877 174.900 0.059 0.000 1.328 101 G CA -1.097 44.022 45.100 0.032 0.000 0.884 101 G HN 0.397 nan 8.290 nan 0.000 0.531 102 P HA 0.409 nan 4.420 nan 0.000 0.271 102 P C 0.244 177.600 177.300 0.092 0.000 1.216 102 P CA 0.033 63.177 63.100 0.072 0.000 0.776 102 P CB 0.907 32.645 31.700 0.063 0.000 0.881 103 S N 0.980 116.741 115.700 0.102 0.000 2.576 103 S HA 0.314 4.801 4.470 0.028 0.000 0.272 103 S C 1.054 175.703 174.600 0.082 0.000 1.352 103 S CA -0.038 58.230 58.200 0.114 0.000 1.021 103 S CB -0.016 63.273 63.200 0.149 0.000 0.887 103 S HN 0.654 nan 8.310 nan 0.000 0.542 104 G N 1.082 109.922 108.800 0.066 0.000 2.559 104 G HA2 0.371 4.348 3.960 0.028 0.000 0.235 104 G HA3 0.371 4.348 3.960 0.028 0.000 0.235 104 G C -0.527 174.402 174.900 0.048 0.000 1.266 104 G CA -0.175 44.954 45.100 0.048 0.000 0.847 104 G HN 0.574 nan 8.290 nan 0.000 0.583 105 T N 0.382 114.962 114.554 0.042 0.000 2.848 105 T HA 0.657 5.024 4.350 0.028 0.000 0.285 105 T C -0.064 174.661 174.700 0.042 0.000 0.995 105 T CA 0.019 62.145 62.100 0.044 0.000 0.970 105 T CB 1.787 70.684 68.868 0.048 0.000 0.976 105 T HN 0.976 nan 8.240 nan 0.000 0.441 106 A N 3.194 126.041 122.820 0.044 0.000 2.374 106 A HA 0.845 5.182 4.320 0.028 0.000 0.317 106 A C -0.990 176.640 177.584 0.077 0.000 1.094 106 A CA -0.764 51.302 52.037 0.048 0.000 0.765 106 A CB 0.865 19.887 19.000 0.036 0.000 1.268 106 A HN 0.686 nan 8.150 nan 0.000 0.438 107 I N 3.216 123.836 120.570 0.083 0.000 2.339 107 I HA 0.352 4.539 4.170 0.028 0.000 0.290 107 I C -0.637 175.547 176.117 0.112 0.000 0.994 107 I CA -0.520 60.862 61.300 0.137 0.000 1.191 107 I CB 1.012 39.059 38.000 0.078 0.000 1.343 107 I HN 0.351 nan 8.210 nan 0.000 0.458 108 I N 7.138 127.805 120.570 0.161 0.000 2.378 108 I HA 0.451 4.638 4.170 0.028 0.000 0.291 108 I C -0.058 176.158 176.117 0.165 0.000 0.992 108 I CA -0.795 60.574 61.300 0.115 0.000 1.154 108 I CB 1.804 39.850 38.000 0.078 0.000 1.315 108 I HN 0.082 nan 8.210 nan 0.000 0.448 109 V N 6.769 126.740 119.914 0.096 0.000 2.448 109 V HA 0.527 4.664 4.120 0.028 0.000 0.295 109 V C -0.035 176.095 176.094 0.060 0.000 1.025 109 V CA -0.725 61.631 62.300 0.093 0.000 0.859 109 V CB 2.494 34.326 31.823 0.016 0.000 0.988 109 V HN 0.459 nan 8.190 nan 0.000 0.431 110 V N 4.366 124.321 119.914 0.068 0.000 2.444 110 V HA 0.473 4.610 4.120 0.028 0.000 0.294 110 V C -0.387 175.728 176.094 0.035 0.000 1.022 110 V CA -0.636 61.689 62.300 0.042 0.000 0.850 110 V CB 1.842 33.688 31.823 0.039 0.000 0.992 110 V HN 1.073 nan 8.190 nan 0.000 0.426 111 D N 4.370 124.782 120.400 0.021 0.000 2.529 111 D HA 0.518 5.175 4.640 0.028 0.000 0.273 111 D C 1.217 177.524 176.300 0.013 0.000 1.197 111 D CA -0.069 53.940 54.000 0.015 0.000 1.070 111 D CB 1.415 42.219 40.800 0.006 0.000 1.134 111 D HN 0.440 nan 8.370 nan 0.000 0.590 112 A N -0.435 122.390 122.820 0.009 0.000 2.019 112 A HA -0.086 4.251 4.320 0.028 0.000 0.219 112 A C 1.871 179.459 177.584 0.006 0.000 1.164 112 A CA 1.923 53.965 52.037 0.008 0.000 0.644 112 A CB -1.031 17.973 19.000 0.006 0.000 0.805 112 A HN 0.604 nan 8.150 nan 0.000 0.449 113 S N -2.177 113.525 115.700 0.004 0.000 2.631 113 S HA 0.450 4.937 4.470 0.028 0.000 0.217 113 S C 1.099 175.701 174.600 0.004 0.000 0.958 113 S CA 1.027 59.229 58.200 0.003 0.000 0.920 113 S CB -0.145 63.055 63.200 -0.001 0.000 0.776 113 S HN 1.980 nan 8.310 nan 0.000 0.517 114 A N -0.250 122.574 122.820 0.006 0.000 3.396 114 A HA -0.224 4.113 4.320 0.028 0.000 0.267 114 A C 0.387 177.975 177.584 0.006 0.000 1.139 114 A CA 1.208 53.250 52.037 0.008 0.000 1.115 114 A CB -2.464 16.541 19.000 0.008 0.000 1.133 114 A HN 0.726 nan 8.150 nan 0.000 0.920 115 E N 0.775 120.977 120.200 0.003 0.000 2.408 115 E HA 0.501 4.868 4.350 0.028 0.000 0.259 115 E C 0.160 176.762 176.600 0.003 0.000 1.110 115 E CA 0.546 56.945 56.400 -0.001 0.000 0.929 115 E CB 0.273 29.969 29.700 -0.007 0.000 0.971 115 E HN 0.913 nan 8.360 nan 0.000 0.438 116 N N -0.635 118.066 118.700 0.001 0.000 2.329 116 N HA 0.554 5.310 4.740 0.028 0.000 0.282 116 N C -1.623 173.888 175.510 0.001 0.000 1.198 116 N CA -0.657 52.398 53.050 0.008 0.000 0.790 116 N CB 1.902 40.397 38.487 0.015 0.000 1.579 116 N HN 0.419 nan 8.380 nan 0.000 0.475 117 T N -1.671 112.885 114.554 0.004 0.000 2.908 117 T HA 0.729 5.096 4.350 0.028 0.000 0.290 117 T C -0.952 173.754 174.700 0.010 0.000 1.034 117 T CA -0.693 61.405 62.100 -0.003 0.000 1.010 117 T CB 1.276 70.135 68.868 -0.015 0.000 1.068 117 T HN 0.374 nan 8.240 nan 0.000 0.481 118 V N 2.581 122.500 119.914 0.008 0.000 2.638 118 V HA 0.696 4.833 4.120 0.028 0.000 0.306 118 V C -1.095 175.007 176.094 0.013 0.000 1.052 118 V CA -0.840 61.471 62.300 0.018 0.000 0.885 118 V CB 1.553 33.388 31.823 0.020 0.000 0.999 118 V HN 0.974 nan 8.190 nan 0.000 0.424 119 L N 6.294 127.527 121.223 0.017 0.000 2.381 119 L HA 0.844 5.201 4.340 0.028 0.000 0.274 119 L C -0.974 175.909 176.870 0.021 0.000 0.988 119 L CA -0.157 54.690 54.840 0.012 0.000 0.824 119 L CB 2.029 44.087 42.059 -0.000 0.000 1.263 119 L HN 0.432 nan 8.230 nan 0.000 0.410 120 V N 4.333 124.258 119.914 0.018 0.000 2.487 120 V HA 0.801 4.938 4.120 0.028 0.000 0.298 120 V C 0.030 176.134 176.094 0.017 0.000 1.028 120 V CA -0.476 61.837 62.300 0.021 0.000 0.860 120 V CB 1.571 33.406 31.823 0.019 0.000 0.991 120 V HN 0.940 nan 8.190 nan 0.000 0.427 121 A N 6.954 129.787 122.820 0.022 0.000 2.341 121 A HA 0.669 5.006 4.320 0.028 0.000 0.326 121 A C -1.236 176.360 177.584 0.020 0.000 1.402 121 A CA -1.444 50.605 52.037 0.020 0.000 0.957 121 A CB 0.611 19.627 19.000 0.027 0.000 1.151 121 A HN 0.655 nan 8.150 nan 0.000 0.533 122 P HA -0.063 nan 4.420 nan 0.000 0.222 122 P C 1.310 178.617 177.300 0.012 0.000 1.147 122 P CA 1.585 64.685 63.100 -0.001 0.000 0.790 122 P CB 0.090 31.772 31.700 -0.030 0.000 0.780 123 G N 0.992 109.809 108.800 0.029 0.000 2.651 123 G HA2 -0.412 3.565 3.960 0.028 0.000 0.315 123 G HA3 -0.412 3.565 3.960 0.028 0.000 0.315 123 G C 1.379 176.348 174.900 0.115 0.000 1.258 123 G CA 1.268 46.414 45.100 0.077 0.000 1.002 123 G HN 0.436 nan 8.290 nan 0.000 0.551 124 A N -0.159 122.740 122.820 0.133 0.000 1.986 124 A HA -0.138 4.199 4.320 0.028 0.000 0.220 124 A C 2.202 179.836 177.584 0.083 0.000 1.171 124 A CA 2.411 54.545 52.037 0.162 0.000 0.640 124 A CB -0.605 18.468 19.000 0.121 0.000 0.811 124 A HN 0.714 nan 8.150 nan 0.000 0.451 125 N N 0.525 119.234 118.700 0.014 0.000 2.205 125 N HA -0.155 4.602 4.740 0.028 0.000 0.186 125 N C 1.741 177.204 175.510 -0.078 0.000 1.015 125 N CA 1.400 54.432 53.050 -0.030 0.000 0.862 125 N CB -0.407 38.068 38.487 -0.021 0.000 0.986 125 N HN 0.525 nan 8.380 nan 0.000 0.429 126 A N 0.697 123.421 122.820 -0.160 0.000 2.172 126 A HA -0.102 4.235 4.320 0.028 0.000 0.216 126 A C 1.000 178.300 177.584 -0.474 0.000 1.154 126 A CA 0.891 52.734 52.037 -0.323 0.000 0.701 126 A CB -0.320 18.428 19.000 -0.419 0.000 0.789 126 A HN 0.350 nan 8.150 nan 0.000 0.465 127 H N -1.700 117.367 119.070 -0.004 0.000 2.528 127 H HA 0.211 4.782 4.556 0.025 0.000 0.282 127 H C -0.404 174.916 175.328 -0.013 0.000 1.097 127 H CA -0.626 55.419 56.048 -0.005 0.000 1.121 127 H CB 0.048 29.812 29.762 0.003 0.000 1.590 127 H HN 0.339 nan 8.280 nan 0.000 0.553 128 L N 3.592 124.831 121.223 0.026 0.000 2.433 128 L HA 0.097 4.454 4.340 0.028 0.000 0.275 128 L C 0.712 177.577 176.870 -0.008 0.000 1.128 128 L CA 0.009 54.846 54.840 -0.006 0.000 0.875 128 L CB 0.336 42.361 42.059 -0.057 0.000 1.171 128 L HN 0.141 nan 8.230 nan 0.000 0.463 129 T N 3.120 117.675 114.554 0.002 0.000 2.944 129 T HA 0.641 5.007 4.350 0.028 0.000 0.284 129 T C -2.547 172.143 174.700 -0.018 0.000 1.010 129 T CA -2.155 59.944 62.100 -0.002 0.000 1.025 129 T CB 1.041 69.915 68.868 0.011 0.000 1.079 129 T HN 0.439 nan 8.240 nan 0.000 0.516 130 P HA 0.241 nan 4.420 nan 0.000 0.261 130 P C -0.680 176.606 177.300 -0.023 0.000 1.203 130 P CA -0.333 62.752 63.100 -0.024 0.000 0.767 130 P CB 0.154 31.843 31.700 -0.017 0.000 0.785 131 V N 7.968 127.862 119.914 -0.034 0.000 2.432 131 V HA 0.082 4.219 4.120 0.028 0.000 0.271 131 V C -0.830 175.251 176.094 -0.022 0.000 1.046 131 V CA -1.094 61.188 62.300 -0.028 0.000 0.945 131 V CB 0.789 32.587 31.823 -0.042 0.000 0.992 131 V HN 0.577 nan 8.190 nan 0.000 0.471 132 P HA -0.183 nan 4.420 nan 0.000 0.214 132 P C 1.134 178.428 177.300 -0.009 0.000 1.172 132 P CA 1.910 65.005 63.100 -0.009 0.000 0.925 132 P CB 0.051 31.748 31.700 -0.004 0.000 0.793 133 S N -1.825 113.870 115.700 -0.008 0.000 2.618 133 S HA 0.490 4.977 4.470 0.028 0.000 0.242 133 S C 1.696 176.289 174.600 -0.011 0.000 0.972 133 S CA 0.105 58.301 58.200 -0.006 0.000 1.004 133 S CB -0.612 62.588 63.200 -0.000 0.000 0.778 133 S HN 0.192 nan 8.310 nan 0.000 0.459 134 A N 2.087 124.894 122.820 -0.022 0.000 1.903 134 A HA -0.090 4.246 4.320 0.028 0.000 0.219 134 A C 2.022 179.590 177.584 -0.026 0.000 1.191 134 A CA 2.121 54.135 52.037 -0.037 0.000 0.638 134 A CB -1.031 17.935 19.000 -0.056 0.000 0.823 134 A HN 1.398 nan 8.150 nan 0.000 0.451 135 V N -3.885 116.019 119.914 -0.016 0.000 3.177 135 V HA 0.690 4.827 4.120 0.028 0.000 0.342 135 V C 0.747 176.843 176.094 0.002 0.000 1.379 135 V CA -0.420 61.877 62.300 -0.006 0.000 1.191 135 V CB -1.207 30.613 31.823 -0.006 0.000 1.167 135 V HN 0.698 nan 8.190 nan 0.000 0.471 136 A N 1.385 124.207 122.820 0.002 0.000 2.540 136 A HA 0.299 4.635 4.320 0.028 0.000 0.239 136 A C 0.910 178.501 177.584 0.011 0.000 1.061 136 A CA 0.777 52.818 52.037 0.007 0.000 0.758 136 A CB -0.979 18.024 19.000 0.006 0.000 0.991 136 A HN 1.020 nan 8.150 nan 0.000 0.502 137 N N -0.900 117.808 118.700 0.013 0.000 2.688 137 N HA -0.198 4.558 4.740 0.028 0.000 0.258 137 N C -0.217 175.304 175.510 0.020 0.000 1.016 137 N CA 0.818 53.877 53.050 0.016 0.000 0.747 137 N CB -1.883 36.614 38.487 0.015 0.000 0.895 137 N HN 1.135 nan 8.380 nan 0.000 0.543 138 C N -2.291 117.021 119.300 0.021 0.000 2.667 138 C HA 0.587 5.064 4.460 0.028 0.000 0.323 138 C C 1.134 176.143 174.990 0.032 0.000 1.214 138 C CA -0.843 58.191 59.018 0.026 0.000 1.721 138 C CB 2.231 29.985 27.740 0.025 0.000 2.275 138 C HN 0.290 nan 8.230 nan 0.000 0.491 139 D N 0.589 121.013 120.400 0.039 0.000 2.262 139 D HA 0.137 4.793 4.640 0.028 0.000 0.212 139 D C 0.235 176.573 176.300 0.064 0.000 0.964 139 D CA 1.254 55.285 54.000 0.051 0.000 0.875 139 D CB 0.525 41.356 40.800 0.053 0.000 0.996 139 D HN 0.483 nan 8.370 nan 0.000 0.497 140 V N 1.973 121.920 119.914 0.055 0.000 2.577 140 V HA 0.249 4.386 4.120 0.028 0.000 0.303 140 V C -0.623 175.484 176.094 0.022 0.000 1.042 140 V CA -1.018 61.309 62.300 0.045 0.000 0.872 140 V CB 2.506 34.361 31.823 0.054 0.000 0.998 140 V HN -0.041 nan 8.190 nan 0.000 0.423 141 L N 6.167 127.394 121.223 0.007 0.000 2.276 141 L HA 0.699 5.056 4.340 0.028 0.000 0.286 141 L C -0.815 176.043 176.870 -0.019 0.000 1.061 141 L CA 0.075 54.914 54.840 -0.002 0.000 0.807 141 L CB 1.163 43.219 42.059 -0.004 0.000 1.177 141 L HN 0.644 nan 8.230 nan 0.000 0.429 142 L N 5.328 126.546 121.223 -0.008 0.000 2.333 142 L HA 0.746 5.103 4.340 0.028 0.000 0.280 142 L C -0.400 176.469 176.870 -0.002 0.000 1.004 142 L CA 0.368 55.197 54.840 -0.018 0.000 0.820 142 L CB 1.806 43.861 42.059 -0.006 0.000 1.247 142 L HN 0.791 nan 8.230 nan 0.000 0.416 143 T N 2.807 117.351 114.554 -0.017 0.000 2.883 143 T HA 0.836 5.203 4.350 0.028 0.000 0.296 143 T C -1.119 173.575 174.700 -0.011 0.000 1.117 143 T CA -0.339 61.758 62.100 -0.005 0.000 1.006 143 T CB 1.479 70.343 68.868 -0.008 0.000 1.191 143 T HN 0.713 nan 8.240 nan 0.000 0.508 144 Q N 0.916 120.721 119.800 0.007 0.000 2.882 144 Q HA 0.614 4.971 4.340 0.028 0.000 0.315 144 Q C -0.298 175.715 176.000 0.021 0.000 1.004 144 Q CA -0.816 54.990 55.803 0.005 0.000 0.777 144 Q CB 1.175 29.922 28.738 0.015 0.000 1.506 144 Q HN 0.501 nan 8.270 nan 0.000 0.489 145 L N 0.548 121.789 121.223 0.029 0.000 3.066 145 L HA 0.343 4.699 4.340 0.028 0.000 0.265 145 L C 0.615 177.500 176.870 0.026 0.000 1.232 145 L CA 0.135 55.000 54.840 0.041 0.000 1.031 145 L CB 0.178 42.282 42.059 0.075 0.000 1.379 145 L HN 0.663 nan 8.230 nan 0.000 0.563 146 E N 1.335 121.546 120.200 0.018 0.000 2.230 146 E HA 0.004 4.371 4.350 0.028 0.000 0.192 146 E C 0.942 177.535 176.600 -0.011 0.000 0.987 146 E CA 0.392 56.797 56.400 0.007 0.000 0.841 146 E CB 0.298 30.006 29.700 0.013 0.000 0.783 146 E HN 0.561 nan 8.360 nan 0.000 0.481 147 I N -0.841 119.722 120.570 -0.011 0.000 3.021 147 I HA 0.265 4.452 4.170 0.028 0.000 0.303 147 I C -2.399 173.700 176.117 -0.030 0.000 1.044 147 I CA -2.749 58.532 61.300 -0.032 0.000 1.266 147 I CB -0.104 37.875 38.000 -0.035 0.000 1.447 147 I HN -0.360 nan 8.210 nan 0.000 0.593 148 P HA -0.005 nan 4.420 nan 0.000 0.262 148 P C 0.870 178.161 177.300 -0.014 0.000 1.182 148 P CA -0.087 62.994 63.100 -0.032 0.000 0.761 148 P CB 0.703 32.382 31.700 -0.035 0.000 0.795 149 V N 3.530 123.441 119.914 -0.005 0.000 2.469 149 V HA -0.294 3.843 4.120 0.028 0.000 0.251 149 V C 2.288 178.382 176.094 0.000 0.000 1.064 149 V CA 2.545 64.850 62.300 0.009 0.000 1.066 149 V CB -1.506 30.325 31.823 0.012 0.000 0.667 149 V HN 0.662 nan 8.190 nan 0.000 0.461 150 A N -0.252 122.561 122.820 -0.010 0.000 1.972 150 A HA -0.202 4.135 4.320 0.028 0.000 0.219 150 A C 2.392 179.969 177.584 -0.012 0.000 1.169 150 A CA 2.367 54.397 52.037 -0.012 0.000 0.635 150 A CB -0.772 18.220 19.000 -0.014 0.000 0.810 150 A HN 0.511 nan 8.150 nan 0.000 0.446 151 T N 0.098 114.644 114.554 -0.014 0.000 2.770 151 T HA 0.064 4.430 4.350 0.028 0.000 0.263 151 T C 2.298 176.987 174.700 -0.018 0.000 1.039 151 T CA 1.342 63.430 62.100 -0.020 0.000 1.142 151 T CB -0.458 68.392 68.868 -0.029 0.000 0.868 151 T HN 0.590 nan 8.240 nan 0.000 0.435 152 A N 1.632 124.446 122.820 -0.009 0.000 1.892 152 A HA -0.111 4.226 4.320 0.028 0.000 0.218 152 A C 2.252 179.841 177.584 0.008 0.000 1.188 152 A CA 1.653 53.692 52.037 0.002 0.000 0.631 152 A CB -0.974 18.041 19.000 0.025 0.000 0.822 152 A HN 0.409 nan 8.150 nan 0.000 0.447 153 L N -0.320 120.909 121.223 0.009 0.000 2.017 153 L HA -0.087 4.269 4.340 0.028 0.000 0.208 153 L C 2.712 179.580 176.870 -0.002 0.000 1.073 153 L CA 2.365 57.208 54.840 0.006 0.000 0.745 153 L CB -0.896 41.161 42.059 -0.004 0.000 0.894 153 L HN 0.364 nan 8.230 nan 0.000 0.432 154 A N -0.451 122.364 122.820 -0.007 0.000 1.908 154 A HA -0.158 4.179 4.320 0.028 0.000 0.218 154 A C 2.463 180.041 177.584 -0.010 0.000 1.181 154 A CA 2.078 54.110 52.037 -0.009 0.000 0.627 154 A CB -1.272 17.721 19.000 -0.012 0.000 0.818 154 A HN 0.607 nan 8.150 nan 0.000 0.445 155 A N -0.221 122.592 122.820 -0.013 0.000 1.902 155 A HA 0.142 4.478 4.320 0.028 0.000 0.217 155 A C 2.517 180.098 177.584 -0.006 0.000 1.181 155 A CA 2.189 54.217 52.037 -0.015 0.000 0.623 155 A CB -1.038 17.947 19.000 -0.024 0.000 0.818 155 A HN 1.096 nan 8.150 nan 0.000 0.443 156 A N -0.251 122.569 122.820 -0.000 0.000 1.902 156 A HA -0.172 4.165 4.320 0.028 0.000 0.217 156 A C 2.251 179.838 177.584 0.006 0.000 1.181 156 A CA 1.639 53.679 52.037 0.006 0.000 0.623 156 A CB -0.455 18.554 19.000 0.016 0.000 0.818 156 A HN 0.550 nan 8.150 nan 0.000 0.443 157 R N -0.581 119.921 120.500 0.003 0.000 2.081 157 R HA -0.044 4.312 4.340 0.028 0.000 0.235 157 R C 2.509 178.811 176.300 0.003 0.000 1.131 157 R CA 1.188 57.289 56.100 0.002 0.000 0.960 157 R CB -0.458 29.841 30.300 -0.002 0.000 0.856 157 R HN 0.519 nan 8.270 nan 0.000 0.436 158 A N 1.269 124.089 122.820 0.001 0.000 1.858 158 A HA -0.143 4.194 4.320 0.028 0.000 0.216 158 A C 2.391 179.979 177.584 0.006 0.000 1.190 158 A CA 1.755 53.793 52.037 0.001 0.000 0.617 158 A CB -0.865 18.134 19.000 -0.002 0.000 0.827 158 A HN 0.399 nan 8.150 nan 0.000 0.443 159 A N -1.016 121.808 122.820 0.006 0.000 1.908 159 A HA -0.276 4.060 4.320 0.028 0.000 0.218 159 A C 2.199 179.793 177.584 0.017 0.000 1.181 159 A CA 2.038 54.082 52.037 0.011 0.000 0.627 159 A CB -0.645 18.360 19.000 0.009 0.000 0.818 159 A HN 0.657 nan 8.150 nan 0.000 0.445 160 Q N -0.544 119.266 119.800 0.016 0.000 2.119 160 Q HA -0.114 4.243 4.340 0.028 0.000 0.201 160 Q C 2.287 178.299 176.000 0.020 0.000 0.972 160 Q CA 1.531 57.347 55.803 0.022 0.000 0.847 160 Q CB -0.107 28.642 28.738 0.019 0.000 0.903 160 Q HN 0.640 nan 8.270 nan 0.000 0.433 161 S N 0.067 115.776 115.700 0.015 0.000 2.383 161 S HA -0.141 4.345 4.470 0.028 0.000 0.229 161 S C 1.578 176.187 174.600 0.016 0.000 1.030 161 S CA 1.075 59.282 58.200 0.013 0.000 1.002 161 S CB -0.134 63.071 63.200 0.009 0.000 0.829 161 S HN 0.518 nan 8.310 nan 0.000 0.467 162 A N 0.492 123.322 122.820 0.017 0.000 2.302 162 A HA 0.274 4.610 4.320 0.028 0.000 0.219 162 A C 0.634 178.233 177.584 0.025 0.000 1.243 162 A CA 0.384 52.432 52.037 0.019 0.000 0.856 162 A CB -0.408 18.602 19.000 0.017 0.000 0.893 162 A HN 0.370 nan 8.150 nan 0.000 0.491 163 D N -1.956 118.461 120.400 0.029 0.000 2.811 163 D HA -0.174 4.482 4.640 0.028 0.000 0.231 163 D C 0.272 176.601 176.300 0.048 0.000 1.157 163 D CA 0.889 54.912 54.000 0.039 0.000 0.716 163 D CB -1.382 39.441 40.800 0.038 0.000 1.077 163 D HN 0.754 nan 8.370 nan 0.000 0.428 164 A N -0.541 122.305 122.820 0.043 0.000 2.322 164 A HA 0.563 4.900 4.320 0.028 0.000 0.269 164 A C 0.526 178.146 177.584 0.060 0.000 1.094 164 A CA -0.336 51.731 52.037 0.050 0.000 0.807 164 A CB 1.037 20.059 19.000 0.036 0.000 1.047 164 A HN 0.299 nan 8.150 nan 0.000 0.487 165 V N 2.268 122.230 119.914 0.079 0.000 2.540 165 V HA 0.066 4.203 4.120 0.028 0.000 0.297 165 V C 0.286 176.388 176.094 0.014 0.000 1.024 165 V CA 0.049 62.394 62.300 0.076 0.000 1.105 165 V CB 0.806 32.700 31.823 0.118 0.000 0.938 165 V HN 0.514 nan 8.190 nan 0.000 0.482 166 V N 7.456 127.371 119.914 0.002 0.000 2.368 166 V HA 0.351 4.488 4.120 0.028 0.000 0.266 166 V C 0.077 176.120 176.094 -0.085 0.000 1.045 166 V CA -0.045 62.240 62.300 -0.025 0.000 0.899 166 V CB 0.986 32.808 31.823 -0.001 0.000 1.006 166 V HN 0.889 nan 8.190 nan 0.000 0.470 167 M N 6.544 126.075 119.600 -0.115 0.000 2.190 167 M HA 0.622 5.119 4.480 0.028 0.000 0.312 167 M C -1.668 174.544 176.300 -0.148 0.000 0.990 167 M CA -0.414 54.773 55.300 -0.188 0.000 0.927 167 M CB 1.664 34.118 32.600 -0.243 0.000 1.571 167 M HN 0.400 nan 8.290 nan 0.000 0.427 168 V N 4.522 124.319 119.914 -0.195 0.000 2.409 168 V HA 0.348 4.485 4.120 0.028 0.000 0.291 168 V C -0.357 175.579 176.094 -0.263 0.000 1.020 168 V CA -0.876 61.301 62.300 -0.204 0.000 0.848 168 V CB 1.692 33.376 31.823 -0.231 0.000 0.990 168 V HN 0.837 nan 8.190 nan 0.000 0.430 169 N N 3.981 122.580 118.700 -0.167 0.000 2.415 169 N HA 0.307 5.064 4.740 0.028 0.000 0.246 169 N C 0.352 175.754 175.510 -0.179 0.000 1.078 169 N CA -0.205 52.757 53.050 -0.147 0.000 0.942 169 N CB 1.407 39.861 38.487 -0.057 0.000 1.140 169 N HN 0.837 nan 8.380 nan 0.000 0.501 170 A N 3.011 125.653 122.820 -0.296 0.000 3.051 170 A HA 0.290 4.627 4.320 0.028 0.000 0.257 170 A C 0.187 177.738 177.584 -0.055 0.000 1.785 170 A CA -0.231 51.645 52.037 -0.269 0.000 1.420 170 A CB -0.732 17.940 19.000 -0.546 0.000 1.063 170 A HN 0.491 nan 8.150 nan 0.000 0.630 171 S N 1.030 116.719 115.700 -0.017 0.000 2.572 171 S HA 0.687 5.174 4.470 0.028 0.000 0.274 171 S C -3.218 171.400 174.600 0.030 0.000 1.150 171 S CA -1.308 56.901 58.200 0.016 0.000 0.944 171 S CB 1.504 64.706 63.200 0.003 0.000 1.071 171 S HN 0.219 nan 8.310 nan 0.000 0.479 172 P HA 0.415 nan 4.420 nan 0.000 0.276 172 P C -0.708 176.634 177.300 0.070 0.000 1.252 172 P CA -0.397 62.736 63.100 0.055 0.000 0.802 172 P CB 0.429 32.159 31.700 0.050 0.000 1.035 173 A N 0.737 123.603 122.820 0.077 0.000 2.310 173 A HA 0.505 4.841 4.320 0.028 0.000 0.260 173 A C 1.308 178.929 177.584 0.061 0.000 1.112 173 A CA 0.309 52.384 52.037 0.063 0.000 0.804 173 A CB -1.363 17.631 19.000 -0.008 0.000 1.081 173 A HN 0.851 nan 8.150 nan 0.000 0.499 174 G N -1.104 107.722 108.800 0.044 0.000 2.143 174 G HA2 -0.192 3.785 3.960 0.028 0.000 0.248 174 G HA3 -0.192 3.785 3.960 0.028 0.000 0.248 174 G C 0.265 175.179 174.900 0.024 0.000 0.991 174 G CA 0.577 45.696 45.100 0.031 0.000 0.689 174 G HN 0.757 nan 8.290 nan 0.000 0.522 175 Q N 0.101 119.919 119.800 0.031 0.000 2.370 175 Q HA 0.317 4.674 4.340 0.028 0.000 0.186 175 Q C 0.442 176.439 176.000 -0.005 0.000 1.093 175 Q CA -0.305 55.510 55.803 0.019 0.000 1.142 175 Q CB -0.016 28.744 28.738 0.037 0.000 1.175 175 Q HN 0.461 nan 8.270 nan 0.000 0.625 176 D N 0.077 120.470 120.400 -0.013 0.000 2.402 176 D HA -0.067 4.590 4.640 0.028 0.000 0.268 176 D C 1.041 177.310 176.300 -0.052 0.000 1.294 176 D CA 0.095 54.078 54.000 -0.028 0.000 0.945 176 D CB 0.486 41.270 40.800 -0.026 0.000 1.112 176 D HN 0.299 nan 8.370 nan 0.000 0.517 177 R N 2.561 123.026 120.500 -0.058 0.000 2.091 177 R HA -0.169 4.188 4.340 0.028 0.000 0.238 177 R C 1.944 178.178 176.300 -0.109 0.000 1.136 177 R CA 1.961 58.008 56.100 -0.089 0.000 0.959 177 R CB -0.696 29.560 30.300 -0.073 0.000 0.856 177 R HN 0.435 nan 8.270 nan 0.000 0.437 178 S N -0.943 114.708 115.700 -0.082 0.000 2.355 178 S HA -0.074 4.413 4.470 0.028 0.000 0.222 178 S C 1.923 176.468 174.600 -0.092 0.000 1.031 178 S CA 1.581 59.732 58.200 -0.082 0.000 0.993 178 S CB -0.358 62.807 63.200 -0.058 0.000 0.859 178 S HN 0.483 nan 8.310 nan 0.000 0.453 179 S N 1.576 117.230 115.700 -0.077 0.000 2.382 179 S HA 0.042 4.529 4.470 0.028 0.000 0.228 179 S C 1.785 176.319 174.600 -0.109 0.000 1.027 179 S CA 1.194 59.351 58.200 -0.072 0.000 0.991 179 S CB -0.488 62.686 63.200 -0.044 0.000 0.823 179 S HN 0.452 nan 8.310 nan 0.000 0.469 180 L N 1.136 122.268 121.223 -0.152 0.000 2.046 180 L HA -0.193 4.164 4.340 0.028 0.000 0.208 180 L C 2.723 179.335 176.870 -0.429 0.000 1.077 180 L CA 1.310 55.975 54.840 -0.292 0.000 0.747 180 L CB -0.527 41.347 42.059 -0.308 0.000 0.896 180 L HN 0.362 nan 8.230 nan 0.000 0.432 181 Q N -0.348 119.266 119.800 -0.310 0.000 2.084 181 Q HA -0.211 4.145 4.340 0.028 0.000 0.202 181 Q C 1.806 177.672 176.000 -0.223 0.000 0.978 181 Q CA 1.586 57.214 55.803 -0.292 0.000 0.844 181 Q CB -0.048 28.570 28.738 -0.199 0.000 0.898 181 Q HN 0.457 nan 8.270 nan 0.000 0.426 182 D N 0.353 120.658 120.400 -0.157 0.000 2.117 182 D HA -0.133 4.524 4.640 0.028 0.000 0.198 182 D C 1.757 178.003 176.300 -0.089 0.000 0.982 182 D CA 0.676 54.614 54.000 -0.103 0.000 0.828 182 D CB -0.119 40.639 40.800 -0.071 0.000 0.967 182 D HN 0.097 nan 8.370 nan 0.000 0.464 183 L N 0.969 122.134 121.223 -0.097 0.000 2.056 183 L HA -0.002 4.355 4.340 0.028 0.000 0.207 183 L C 2.105 178.981 176.870 0.010 0.000 1.078 183 L CA 1.546 56.378 54.840 -0.012 0.000 0.749 183 L CB -0.878 41.223 42.059 0.069 0.000 0.901 183 L HN -0.032 nan 8.230 nan 0.000 0.433 184 A N -0.463 122.235 122.820 -0.203 0.000 1.933 184 A HA -0.128 4.209 4.320 0.028 0.000 0.218 184 A C 2.448 179.991 177.584 -0.068 0.000 1.175 184 A CA 1.712 53.639 52.037 -0.184 0.000 0.628 184 A CB -1.137 17.399 19.000 -0.774 0.000 0.814 184 A HN 0.555 nan 8.150 nan 0.000 0.444 185 A N 0.212 122.969 122.820 -0.105 0.000 2.024 185 A HA -0.074 4.263 4.320 0.028 0.000 0.220 185 A C 1.972 179.539 177.584 -0.029 0.000 1.164 185 A CA 1.677 53.673 52.037 -0.068 0.000 0.643 185 A CB -0.675 18.283 19.000 -0.071 0.000 0.806 185 A HN 1.115 nan 8.150 nan 0.000 0.451 186 I N -4.836 115.730 120.570 -0.007 0.000 4.227 186 I HA 0.524 4.710 4.170 0.028 0.000 0.334 186 I C 0.928 177.059 176.117 0.023 0.000 1.341 186 I CA -0.032 61.272 61.300 0.007 0.000 1.123 186 I CB 0.089 38.092 38.000 0.005 0.000 1.097 186 I HN 0.110 nan 8.210 nan 0.000 0.399 187 A N 2.091 124.941 122.820 0.049 0.000 2.520 187 A HA 0.085 4.421 4.320 0.028 0.000 0.245 187 A C 0.694 178.278 177.584 -0.001 0.000 1.072 187 A CA 0.156 52.214 52.037 0.036 0.000 0.761 187 A CB 0.054 19.104 19.000 0.083 0.000 1.004 187 A HN 0.384 nan 8.150 nan 0.000 0.499 188 D N 0.869 121.269 120.400 -0.000 0.000 2.120 188 D HA 0.045 4.702 4.640 0.028 0.000 0.202 188 D C 0.235 176.557 176.300 0.036 0.000 0.972 188 D CA 1.537 55.568 54.000 0.052 0.000 0.837 188 D CB 0.083 40.950 40.800 0.111 0.000 0.989 188 D HN 0.284 nan 8.370 nan 0.000 0.469 189 V N 1.125 120.973 119.914 -0.110 0.000 2.638 189 V HA 0.373 4.510 4.120 0.028 0.000 0.306 189 V C -0.278 175.648 176.094 -0.279 0.000 1.052 189 V CA -0.813 61.355 62.300 -0.220 0.000 0.885 189 V CB 2.846 34.320 31.823 -0.582 0.000 0.999 189 V HN -0.252 nan 8.190 nan 0.000 0.424 190 V N 5.611 125.342 119.914 -0.305 0.000 2.540 190 V HA 0.570 4.707 4.120 0.028 0.000 0.302 190 V C -0.482 175.510 176.094 -0.170 0.000 1.035 190 V CA -0.429 61.612 62.300 -0.431 0.000 0.873 190 V CB 1.993 33.259 31.823 -0.929 0.000 0.992 190 V HN 0.720 nan 8.190 nan 0.000 0.428 191 I N 3.969 124.434 120.570 -0.174 0.000 2.378 191 I HA 0.870 5.057 4.170 0.028 0.000 0.291 191 I C 0.116 176.174 176.117 -0.098 0.000 0.992 191 I CA -0.309 60.959 61.300 -0.053 0.000 1.154 191 I CB 1.785 39.795 38.000 0.016 0.000 1.315 191 I HN 0.752 nan 8.210 nan 0.000 0.448 192 A N 4.453 127.224 122.820 -0.081 0.000 2.605 192 A HA 0.595 4.932 4.320 0.028 0.000 0.294 192 A C -0.966 176.538 177.584 -0.133 0.000 1.062 192 A CA -0.893 51.088 52.037 -0.094 0.000 0.682 192 A CB 1.330 20.303 19.000 -0.045 0.000 1.278 192 A HN 0.760 nan 8.150 nan 0.000 0.410 193 N N 0.787 119.426 118.700 -0.103 0.000 2.294 193 N HA 0.142 4.899 4.740 0.028 0.000 0.248 193 N C 0.573 176.027 175.510 -0.094 0.000 1.300 193 N CA 0.236 53.224 53.050 -0.103 0.000 0.925 193 N CB 0.308 38.760 38.487 -0.057 0.000 1.188 193 N HN 0.588 nan 8.380 nan 0.000 0.512 194 E N -0.991 119.162 120.200 -0.078 0.000 2.051 194 E HA -0.275 4.091 4.350 0.028 0.000 0.192 194 E C 1.548 178.134 176.600 -0.022 0.000 0.991 194 E CA 1.570 57.922 56.400 -0.080 0.000 0.799 194 E CB -0.558 29.106 29.700 -0.061 0.000 0.748 194 E HN 0.815 nan 8.360 nan 0.000 0.449 195 H N 1.247 120.286 119.070 -0.052 0.000 2.321 195 H HA -0.064 4.508 4.556 0.027 0.000 0.300 195 H C 1.833 177.164 175.328 0.005 0.000 1.087 195 H CA 2.097 58.132 56.048 -0.021 0.000 1.319 195 H CB 0.083 29.835 29.762 -0.018 0.000 1.379 195 H HN 0.123 nan 8.280 nan 0.000 0.501 196 E N 0.051 120.189 120.200 -0.103 0.000 2.110 196 E HA -0.151 4.216 4.350 0.028 0.000 0.193 196 E C 2.394 178.985 176.600 -0.015 0.000 0.988 196 E CA 0.854 57.194 56.400 -0.101 0.000 0.804 196 E CB -0.174 29.519 29.700 -0.012 0.000 0.745 196 E HN 0.635 nan 8.360 nan 0.000 0.458 197 A N 1.731 124.534 122.820 -0.029 0.000 1.933 197 A HA -0.218 4.119 4.320 0.028 0.000 0.218 197 A C 1.833 179.484 177.584 0.111 0.000 1.175 197 A CA 1.453 53.506 52.037 0.027 0.000 0.628 197 A CB -0.444 18.331 19.000 -0.374 0.000 0.814 197 A HN 0.134 nan 8.150 nan 0.000 0.444 198 N N 0.107 118.799 118.700 -0.012 0.000 2.149 198 N HA -0.162 4.595 4.740 0.028 0.000 0.188 198 N C 1.299 176.826 175.510 0.028 0.000 1.019 198 N CA 1.748 54.797 53.050 -0.001 0.000 0.857 198 N CB -0.462 37.999 38.487 -0.043 0.000 0.997 198 N HN 0.649 nan 8.380 nan 0.000 0.426 199 D N -0.538 119.857 120.400 -0.007 0.000 2.277 199 D HA -0.077 4.580 4.640 0.028 0.000 0.208 199 D C 0.095 176.470 176.300 0.126 0.000 0.962 199 D CA -0.026 53.980 54.000 0.009 0.000 0.865 199 D CB 0.174 40.930 40.800 -0.073 0.000 0.939 199 D HN 0.238 nan 8.370 nan 0.000 0.510 200 W N 1.115 122.420 121.300 0.008 0.000 2.210 200 W HA 0.082 4.758 4.660 0.027 0.000 0.330 200 W C -1.701 174.815 176.519 -0.005 0.000 1.334 200 W CA -1.631 55.722 57.345 0.013 0.000 1.227 200 W CB 0.879 30.384 29.460 0.075 0.000 1.178 200 W HN 0.021 nan 8.180 nan 0.000 0.560 201 P HA -0.143 nan 4.420 nan 0.000 0.215 201 P C -0.319 176.819 177.300 -0.270 0.000 1.157 201 P CA 1.694 64.545 63.100 -0.415 0.000 0.868 201 P CB 0.227 31.597 31.700 -0.549 0.000 0.788 202 S N -4.080 111.424 115.700 -0.325 0.000 2.547 202 S HA 0.552 5.038 4.470 0.028 0.000 0.270 202 S C -3.226 171.348 174.600 -0.044 0.000 1.150 202 S CA -1.705 56.421 58.200 -0.124 0.000 0.850 202 S CB 1.443 64.557 63.200 -0.143 0.000 1.118 202 S HN -0.241 nan 8.310 nan 0.000 0.461 203 P HA 0.418 nan 4.420 nan 0.000 0.275 203 P C -2.393 174.827 177.300 -0.133 0.000 1.227 203 P CA -0.987 62.068 63.100 -0.075 0.000 0.781 203 P CB -0.335 31.403 31.700 0.062 0.000 0.906 204 P HA 0.152 nan 4.420 nan 0.000 0.282 204 P C 0.633 177.834 177.300 -0.166 0.000 1.287 204 P CA -0.198 62.794 63.100 -0.182 0.000 0.792 204 P CB 0.451 31.992 31.700 -0.264 0.000 1.163 205 T N -1.249 113.206 114.554 -0.164 0.000 2.720 205 T HA -0.105 4.262 4.350 0.028 0.000 0.268 205 T C 0.540 174.951 174.700 -0.482 0.000 1.037 205 T CA 1.535 63.447 62.100 -0.314 0.000 1.144 205 T CB -0.590 68.070 68.868 -0.347 0.000 0.864 205 T HN 0.459 nan 8.240 nan 0.000 0.444 206 H N -0.365 118.728 119.070 0.038 0.000 2.991 206 H HA 0.320 4.892 4.556 0.028 0.000 0.304 206 H C -1.421 173.853 175.328 -0.089 0.000 1.040 206 H CA -1.050 55.021 56.048 0.039 0.000 1.410 206 H CB 0.412 30.433 29.762 0.432 0.000 1.529 206 H HN 0.075 nan 8.280 nan 0.000 0.509 207 F N 3.535 123.301 119.950 -0.307 0.000 2.391 207 F HA 0.221 4.765 4.527 0.027 0.000 0.359 207 F C -0.145 175.502 175.800 -0.256 0.000 1.122 207 F CA -0.968 56.877 58.000 -0.258 0.000 1.120 207 F CB 0.892 39.751 39.000 -0.234 0.000 1.142 207 F HN 0.160 nan 8.300 nan 0.000 0.483 208 V N 8.001 128.042 119.914 0.211 0.000 2.311 208 V HA 0.295 4.432 4.120 0.028 0.000 0.275 208 V C -0.192 175.895 176.094 -0.013 0.000 1.022 208 V CA -0.573 61.801 62.300 0.122 0.000 0.830 208 V CB 0.973 32.940 31.823 0.239 0.000 1.012 208 V HN 0.396 nan 8.190 nan 0.000 0.452 209 I N 4.841 125.324 120.570 -0.145 0.000 2.328 209 I HA 0.334 4.521 4.170 0.028 0.000 0.287 209 I C 0.909 176.893 176.117 -0.221 0.000 1.012 209 I CA 0.034 61.186 61.300 -0.247 0.000 1.195 209 I CB 1.783 39.563 38.000 -0.366 0.000 1.350 209 I HN 0.678 nan 8.210 nan 0.000 0.464 210 T N 4.368 118.749 114.554 -0.290 0.000 2.913 210 T HA 0.521 4.888 4.350 0.028 0.000 0.297 210 T C 0.325 174.891 174.700 -0.223 0.000 1.029 210 T CA -0.476 61.398 62.100 -0.375 0.000 1.104 210 T CB 0.897 69.430 68.868 -0.559 0.000 0.964 210 T HN 0.466 nan 8.240 nan 0.000 0.532 211 L N 2.272 123.389 121.223 -0.176 0.000 3.288 211 L HA 0.417 4.774 4.340 0.028 0.000 0.293 211 L C 1.636 178.460 176.870 -0.077 0.000 1.294 211 L CA -0.435 54.343 54.840 -0.103 0.000 1.006 211 L CB -0.583 41.435 42.059 -0.067 0.000 1.407 211 L HN 1.208 nan 8.230 nan 0.000 0.592 212 G N 1.538 110.282 108.800 -0.094 0.000 2.629 212 G HA2 -0.428 3.549 3.960 0.028 0.000 0.313 212 G HA3 -0.428 3.549 3.960 0.028 0.000 0.313 212 G C 0.987 175.869 174.900 -0.031 0.000 1.217 212 G CA 1.166 46.232 45.100 -0.057 0.000 0.994 212 G HN 0.356 nan 8.290 nan 0.000 0.549 213 V N -1.198 118.709 119.914 -0.012 0.000 2.809 213 V HA 0.155 4.292 4.120 0.028 0.000 0.256 213 V C 2.355 178.457 176.094 0.014 0.000 1.080 213 V CA 2.594 64.897 62.300 0.006 0.000 1.102 213 V CB -0.516 31.311 31.823 0.007 0.000 0.705 213 V HN 0.568 nan 8.190 nan 0.000 0.475 214 R N 0.939 121.442 120.500 0.005 0.000 2.323 214 R HA 0.389 4.746 4.340 0.028 0.000 0.198 214 R C 1.594 177.912 176.300 0.031 0.000 0.988 214 R CA 0.695 56.804 56.100 0.016 0.000 1.041 214 R CB -0.082 30.222 30.300 0.006 0.000 0.926 214 R HN 0.782 nan 8.270 nan 0.000 0.476 215 G N 0.431 109.248 108.800 0.029 0.000 2.833 215 G HA2 -0.214 3.763 3.960 0.028 0.000 0.260 215 G HA3 -0.214 3.763 3.960 0.028 0.000 0.260 215 G C -0.447 174.461 174.900 0.014 0.000 1.412 215 G CA -0.299 44.842 45.100 0.068 0.000 0.986 215 G HN 0.573 nan 8.290 nan 0.000 0.556 216 A N -0.568 122.291 122.820 0.064 0.000 2.604 216 A HA 0.860 5.197 4.320 0.028 0.000 0.295 216 A C -0.444 177.172 177.584 0.053 0.000 1.067 216 A CA 0.676 52.726 52.037 0.023 0.000 0.683 216 A CB 1.662 20.735 19.000 0.120 0.000 1.281 216 A HN 1.244 nan 8.150 nan 0.000 0.407 217 R N 0.461 120.953 120.500 -0.013 0.000 2.460 217 R HA 0.592 4.949 4.340 0.028 0.000 0.303 217 R C -1.687 174.576 176.300 -0.062 0.000 0.968 217 R CA -0.442 55.635 56.100 -0.038 0.000 0.889 217 R CB 1.168 31.415 30.300 -0.090 0.000 1.123 217 R HN 0.816 nan 8.270 nan 0.000 0.455 218 Y N 4.010 124.114 120.300 -0.327 0.000 2.352 218 Y HA 0.521 5.088 4.550 0.028 0.000 0.339 218 Y C -1.398 174.311 175.900 -0.319 0.000 0.992 218 Y CA -0.657 57.206 58.100 -0.395 0.000 1.100 218 Y CB 1.491 39.442 38.460 -0.848 0.000 1.192 218 Y HN 0.245 nan 8.280 nan 0.000 0.458 219 V N 6.355 125.881 119.914 -0.648 0.000 2.525 219 V HA 0.897 5.034 4.120 0.028 0.000 0.299 219 V C 0.006 175.753 176.094 -0.579 0.000 1.034 219 V CA 0.145 62.201 62.300 -0.405 0.000 0.863 219 V CB 0.766 32.487 31.823 -0.168 0.000 0.999 219 V HN 1.131 nan 8.190 nan 0.000 0.423 220 G N 2.985 111.604 108.800 -0.300 0.000 2.399 220 G HA2 0.502 4.479 3.960 0.028 0.000 0.256 220 G HA3 0.502 4.479 3.960 0.028 0.000 0.256 220 G C 0.631 175.639 174.900 0.181 0.000 1.236 220 G CA 0.393 45.427 45.100 -0.110 0.000 0.914 220 G HN 0.935 nan 8.290 nan 0.000 0.482 221 A N -0.550 122.374 122.820 0.173 0.000 2.032 221 A HA 0.046 4.382 4.320 0.028 0.000 0.221 221 A C 1.569 179.342 177.584 0.315 0.000 1.165 221 A CA 2.619 54.774 52.037 0.196 0.000 0.645 221 A CB -0.404 18.665 19.000 0.115 0.000 0.807 221 A HN 0.423 nan 8.150 nan 0.000 0.453 222 D N -1.242 119.477 120.400 0.531 0.000 2.340 222 D HA 0.370 5.027 4.640 0.028 0.000 0.220 222 D C 1.272 177.836 176.300 0.440 0.000 1.039 222 D CA 1.223 55.461 54.000 0.396 0.000 0.866 222 D CB 0.246 41.174 40.800 0.213 0.000 0.913 222 D HN 0.610 nan 8.370 nan 0.000 0.523 223 G N -0.418 108.657 108.800 0.457 0.000 2.464 223 G HA2 -0.181 3.796 3.960 0.028 0.000 0.216 223 G HA3 -0.181 3.796 3.960 0.028 0.000 0.216 223 G C -0.919 174.210 174.900 0.382 0.000 1.186 223 G CA -0.302 45.013 45.100 0.359 0.000 1.010 223 G HN 0.165 nan 8.290 nan 0.000 0.585 224 V N 1.274 121.389 119.914 0.334 0.000 2.524 224 V HA 0.766 4.903 4.120 0.028 0.000 0.297 224 V C -0.362 175.907 176.094 0.292 0.000 1.035 224 V CA 0.291 62.711 62.300 0.201 0.000 0.867 224 V CB 0.801 32.694 31.823 0.116 0.000 1.004 224 V HN 1.559 nan 8.190 nan 0.000 0.426 225 F N 1.647 121.718 119.950 0.202 0.000 2.741 225 F HA 0.792 5.336 4.527 0.028 0.000 0.313 225 F C -0.770 175.109 175.800 0.132 0.000 1.153 225 F CA -1.066 57.010 58.000 0.127 0.000 0.931 225 F CB 1.440 40.488 39.000 0.079 0.000 1.335 225 F HN 0.334 nan 8.300 nan 0.000 0.460 226 E N 0.724 121.138 120.200 0.357 0.000 2.244 226 E HA 0.694 5.061 4.350 0.028 0.000 0.266 226 E C -1.596 175.193 176.600 0.315 0.000 0.914 226 E CA -1.340 55.201 56.400 0.235 0.000 0.794 226 E CB 3.154 32.933 29.700 0.132 0.000 1.210 226 E HN 0.470 nan 8.360 nan 0.000 0.414 227 V N 3.412 123.474 119.914 0.246 0.000 2.409 227 V HA 0.285 4.422 4.120 0.028 0.000 0.290 227 V C -2.236 173.952 176.094 0.157 0.000 1.017 227 V CA -1.747 60.688 62.300 0.225 0.000 0.841 227 V CB 1.513 33.503 31.823 0.278 0.000 1.003 227 V HN 0.563 nan 8.190 nan 0.000 0.426 228 P HA 0.427 nan 4.420 nan 0.000 0.274 228 P C -0.643 176.713 177.300 0.093 0.000 1.237 228 P CA -0.150 63.003 63.100 0.088 0.000 0.793 228 P CB 1.528 33.266 31.700 0.064 0.000 0.977 229 A N 2.664 125.532 122.820 0.081 0.000 2.311 229 A HA 0.691 5.028 4.320 0.028 0.000 0.334 229 A C -2.332 175.286 177.584 0.056 0.000 1.139 229 A CA -1.852 50.234 52.037 0.081 0.000 0.830 229 A CB -0.758 18.294 19.000 0.086 0.000 1.234 229 A HN 0.381 nan 8.150 nan 0.000 0.483 230 P HA 0.137 nan 4.420 nan 0.000 0.265 230 P C -0.266 177.054 177.300 0.033 0.000 1.187 230 P CA 0.440 63.562 63.100 0.037 0.000 0.766 230 P CB 0.207 31.928 31.700 0.034 0.000 0.820 231 T N 2.209 116.779 114.554 0.026 0.000 2.814 231 T HA 0.412 4.779 4.350 0.028 0.000 0.297 231 T C 0.232 174.944 174.700 0.020 0.000 0.956 231 T CA -0.268 61.845 62.100 0.022 0.000 1.123 231 T CB 0.055 68.934 68.868 0.018 0.000 0.902 231 T HN 0.338 nan 8.240 nan 0.000 0.528 232 V N 0.726 120.651 119.914 0.019 0.000 3.078 232 V HA 0.718 4.854 4.120 0.028 0.000 0.311 232 V C -0.206 175.896 176.094 0.015 0.000 1.138 232 V CA -1.116 61.195 62.300 0.018 0.000 1.007 232 V CB 2.034 33.870 31.823 0.021 0.000 1.045 232 V HN 0.696 nan 8.190 nan 0.000 0.432 233 T N 4.664 119.225 114.554 0.013 0.000 2.723 233 T HA 0.496 4.863 4.350 0.028 0.000 0.297 233 T C -2.293 172.414 174.700 0.012 0.000 0.925 233 T CA -0.424 61.683 62.100 0.011 0.000 1.030 233 T CB 0.619 69.493 68.868 0.009 0.000 0.905 233 T HN 0.839 nan 8.240 nan 0.000 0.502 234 P HA 0.318 nan 4.420 nan 0.000 0.277 234 P C 0.201 177.507 177.300 0.011 0.000 1.240 234 P CA -0.429 62.679 63.100 0.012 0.000 0.798 234 P CB 1.431 33.138 31.700 0.011 0.000 0.979 235 V N 0.167 120.088 119.914 0.012 0.000 2.911 235 V HA 0.169 4.306 4.120 0.028 0.000 0.237 235 V C 0.192 176.293 176.094 0.011 0.000 1.156 235 V CA 1.246 63.553 62.300 0.011 0.000 1.180 235 V CB -0.206 31.623 31.823 0.010 0.000 0.932 235 V HN 0.617 nan 8.190 nan 0.000 0.483 236 D N -0.668 119.740 120.400 0.013 0.000 2.591 236 D HA 0.148 4.804 4.640 0.028 0.000 0.222 236 D C 0.746 177.055 176.300 0.015 0.000 1.360 236 D CA 0.555 54.563 54.000 0.014 0.000 0.967 236 D CB 1.695 42.503 40.800 0.013 0.000 1.456 236 D HN 0.225 nan 8.370 nan 0.000 0.588 237 T N 0.388 114.950 114.554 0.014 0.000 3.055 237 T HA 0.278 4.644 4.350 0.028 0.000 0.265 237 T C 1.109 175.818 174.700 0.015 0.000 1.111 237 T CA 0.463 62.571 62.100 0.013 0.000 1.118 237 T CB -0.019 68.853 68.868 0.006 0.000 0.909 237 T HN 0.469 nan 8.240 nan 0.000 0.501 238 A N 0.695 123.524 122.820 0.016 0.000 2.511 238 A HA 0.516 4.853 4.320 0.028 0.000 0.242 238 A C 1.758 179.354 177.584 0.021 0.000 1.069 238 A CA 0.253 52.301 52.037 0.018 0.000 0.763 238 A CB -1.019 17.993 19.000 0.020 0.000 1.001 238 A HN 1.421 nan 8.150 nan 0.000 0.498 239 G N 0.845 109.659 108.800 0.023 0.000 2.253 239 G HA2 -0.082 3.895 3.960 0.028 0.000 0.251 239 G HA3 -0.082 3.895 3.960 0.028 0.000 0.251 239 G C 1.267 176.193 174.900 0.042 0.000 0.998 239 G CA 1.136 46.254 45.100 0.030 0.000 0.621 239 G HN 1.961 nan 8.290 nan 0.000 0.524 240 A N 0.534 123.379 122.820 0.042 0.000 1.969 240 A HA 0.384 4.720 4.320 0.028 0.000 0.218 240 A C 2.761 180.399 177.584 0.090 0.000 1.169 240 A CA 2.180 54.254 52.037 0.062 0.000 0.635 240 A CB -0.955 18.076 19.000 0.051 0.000 0.810 240 A HN 1.614 nan 8.150 nan 0.000 0.445 241 G N -0.084 108.749 108.800 0.054 0.000 2.422 241 G HA2 -0.237 3.740 3.960 0.028 0.000 0.218 241 G HA3 -0.237 3.740 3.960 0.028 0.000 0.218 241 G C 1.120 176.087 174.900 0.111 0.000 1.146 241 G CA 1.189 46.320 45.100 0.052 0.000 0.769 241 G HN 0.459 nan 8.290 nan 0.000 0.547 242 D N 0.229 120.677 120.400 0.080 0.000 2.144 242 D HA -0.072 4.585 4.640 0.028 0.000 0.200 242 D C 2.777 179.133 176.300 0.092 0.000 0.978 242 D CA 0.590 54.636 54.000 0.077 0.000 0.833 242 D CB -0.313 40.517 40.800 0.049 0.000 0.961 242 D HN 0.211 nan 8.370 nan 0.000 0.470 243 V N 1.062 121.035 119.914 0.098 0.000 2.295 243 V HA -0.240 3.897 4.120 0.028 0.000 0.246 243 V C 2.207 178.371 176.094 0.118 0.000 1.049 243 V CA 1.381 63.735 62.300 0.089 0.000 1.024 243 V CB -0.674 31.196 31.823 0.079 0.000 0.648 243 V HN 0.099 nan 8.190 nan 0.000 0.447 244 F N 1.363 121.323 119.950 0.018 0.000 2.091 244 F HA -0.278 4.266 4.527 0.027 0.000 0.299 244 F C 2.286 178.099 175.800 0.020 0.000 1.103 244 F CA 1.969 59.983 58.000 0.024 0.000 1.228 244 F CB -0.393 38.619 39.000 0.020 0.000 0.984 244 F HN 0.087 nan 8.300 nan 0.000 0.477 245 A N 0.134 123.122 122.820 0.279 0.000 1.898 245 A HA -0.018 4.318 4.320 0.028 0.000 0.216 245 A C 2.442 180.041 177.584 0.025 0.000 1.181 245 A CA 1.567 53.696 52.037 0.153 0.000 0.620 245 A CB -1.780 17.297 19.000 0.129 0.000 0.819 245 A HN 0.522 nan 8.150 nan 0.000 0.442 246 G N -0.628 108.189 108.800 0.029 0.000 2.402 246 G HA2 -0.083 3.894 3.960 0.028 0.000 0.216 246 G HA3 -0.083 3.894 3.960 0.028 0.000 0.216 246 G C 1.483 176.375 174.900 -0.014 0.000 1.162 246 G CA 1.217 46.324 45.100 0.011 0.000 0.777 246 G HN 0.311 nan 8.290 nan 0.000 0.539 247 V N 0.547 120.435 119.914 -0.043 0.000 2.427 247 V HA -0.101 4.036 4.120 0.028 0.000 0.248 247 V C 2.685 178.725 176.094 -0.089 0.000 1.051 247 V CA 1.442 63.700 62.300 -0.070 0.000 1.048 247 V CB -0.369 31.397 31.823 -0.095 0.000 0.666 247 V HN 0.323 nan 8.190 nan 0.000 0.456 248 L N 0.810 121.935 121.223 -0.163 0.000 2.012 248 L HA -0.139 4.217 4.340 0.028 0.000 0.210 248 L C 2.510 179.408 176.870 0.048 0.000 1.073 248 L CA 2.371 57.157 54.840 -0.091 0.000 0.748 248 L CB -0.817 41.133 42.059 -0.181 0.000 0.891 248 L HN 0.245 nan 8.230 nan 0.000 0.431 249 A N -0.742 122.077 122.820 -0.001 0.000 1.940 249 A HA -0.134 4.202 4.320 0.028 0.000 0.219 249 A C 2.355 179.980 177.584 0.070 0.000 1.176 249 A CA 1.698 53.751 52.037 0.027 0.000 0.631 249 A CB -1.092 17.908 19.000 -0.000 0.000 0.814 249 A HN 0.538 nan 8.150 nan 0.000 0.446 250 A N -0.877 121.968 122.820 0.042 0.000 2.168 250 A HA -0.042 4.295 4.320 0.028 0.000 0.215 250 A C 1.639 179.251 177.584 0.047 0.000 1.152 250 A CA 1.279 53.339 52.037 0.037 0.000 0.716 250 A CB -0.284 18.725 19.000 0.014 0.000 0.794 250 A HN 0.585 nan 8.150 nan 0.000 0.465 251 N N -2.317 116.426 118.700 0.072 0.000 2.166 251 N HA 0.022 4.779 4.740 0.028 0.000 0.213 251 N C -0.325 175.239 175.510 0.090 0.000 1.222 251 N CA -0.305 52.778 53.050 0.055 0.000 0.900 251 N CB 0.268 38.764 38.487 0.016 0.000 1.055 251 N HN 0.640 nan 8.380 nan 0.000 0.515 252 W N 5.435 126.707 121.300 -0.047 0.000 2.253 252 W HA 0.160 4.837 4.660 0.029 0.000 0.322 252 W C -2.125 174.375 176.519 -0.033 0.000 1.342 252 W CA -0.654 56.664 57.345 -0.044 0.000 1.218 252 W CB 0.698 30.137 29.460 -0.035 0.000 1.205 252 W HN -0.033 nan 8.180 nan 0.000 0.551 253 P HA 0.152 nan 4.420 nan 0.000 0.274 253 P C -0.495 176.816 177.300 0.018 0.000 1.246 253 P CA 0.015 63.030 63.100 -0.142 0.000 0.795 253 P CB 0.895 32.438 31.700 -0.262 0.000 1.006 254 R N 1.144 121.664 120.500 0.035 0.000 2.643 254 R HA 0.163 4.520 4.340 0.028 0.000 0.270 254 R C 0.658 177.003 176.300 0.076 0.000 1.061 254 R CA -0.383 55.762 56.100 0.075 0.000 1.107 254 R CB -0.134 30.195 30.300 0.049 0.000 0.999 254 R HN 0.477 nan 8.270 nan 0.000 0.460 255 N N 2.703 121.471 118.700 0.115 0.000 2.395 255 N HA -0.020 4.737 4.740 0.028 0.000 0.246 255 N C -1.504 174.053 175.510 0.077 0.000 1.246 255 N CA -0.691 52.433 53.050 0.123 0.000 0.879 255 N CB 0.363 38.928 38.487 0.130 0.000 1.098 255 N HN 0.433 nan 8.380 nan 0.000 0.444 256 P HA 0.123 nan 4.420 nan 0.000 0.231 256 P C 0.259 177.623 177.300 0.106 0.000 1.168 256 P CA 0.358 63.525 63.100 0.113 0.000 0.779 256 P CB 0.199 31.953 31.700 0.090 0.000 0.844 257 G N 0.434 109.253 108.800 0.032 0.000 2.755 257 G HA2 0.004 3.981 3.960 0.028 0.000 0.686 257 G HA3 0.004 3.981 3.960 0.028 0.000 0.686 257 G C -0.196 174.667 174.900 -0.062 0.000 1.427 257 G CA -0.307 44.760 45.100 -0.056 0.000 0.873 257 G HN 0.501 nan 8.290 nan 0.000 0.580 258 S N 1.263 116.891 115.700 -0.120 0.000 2.608 258 S HA 0.778 5.265 4.470 0.028 0.000 0.291 258 S C -1.060 173.445 174.600 -0.159 0.000 1.146 258 S CA -0.765 57.372 58.200 -0.104 0.000 1.043 258 S CB 2.566 65.709 63.200 -0.096 0.000 1.037 258 S HN 0.425 nan 8.310 nan 0.000 0.520 259 P HA -0.034 nan 4.420 nan 0.000 0.218 259 P C 1.411 178.594 177.300 -0.194 0.000 1.148 259 P CA 1.730 64.746 63.100 -0.141 0.000 0.822 259 P CB -0.131 31.514 31.700 -0.092 0.000 0.784 260 A N -0.211 122.508 122.820 -0.168 0.000 1.929 260 A HA -0.176 4.160 4.320 0.028 0.000 0.216 260 A C 2.129 179.601 177.584 -0.186 0.000 1.176 260 A CA 1.393 53.332 52.037 -0.164 0.000 0.628 260 A CB -1.025 17.899 19.000 -0.125 0.000 0.816 260 A HN 0.154 nan 8.150 nan 0.000 0.444 261 E N -0.357 119.714 120.200 -0.215 0.000 2.072 261 E HA -0.151 4.216 4.350 0.028 0.000 0.191 261 E C 2.321 178.692 176.600 -0.382 0.000 0.985 261 E CA 0.967 57.214 56.400 -0.256 0.000 0.801 261 E CB -0.140 29.405 29.700 -0.258 0.000 0.750 261 E HN 0.508 nan 8.360 nan 0.000 0.452 262 R N 0.336 120.525 120.500 -0.518 0.000 2.073 262 R HA -0.132 4.225 4.340 0.028 0.000 0.234 262 R C 2.473 178.572 176.300 -0.336 0.000 1.134 262 R CA 0.907 56.563 56.100 -0.739 0.000 0.952 262 R CB -0.412 29.402 30.300 -0.810 0.000 0.850 262 R HN 0.122 nan 8.270 nan 0.000 0.433 263 L N 1.413 122.507 121.223 -0.216 0.000 2.046 263 L HA -0.168 4.189 4.340 0.028 0.000 0.208 263 L C 2.436 179.261 176.870 -0.076 0.000 1.077 263 L CA 1.717 56.494 54.840 -0.104 0.000 0.747 263 L CB -0.433 41.516 42.059 -0.184 0.000 0.896 263 L HN 0.033 nan 8.230 nan 0.000 0.432 264 R N -0.603 119.827 120.500 -0.117 0.000 2.081 264 R HA -0.149 4.208 4.340 0.028 0.000 0.235 264 R C 2.128 178.390 176.300 -0.064 0.000 1.131 264 R CA 1.330 57.379 56.100 -0.085 0.000 0.960 264 R CB -0.360 29.881 30.300 -0.098 0.000 0.856 264 R HN 0.502 nan 8.270 nan 0.000 0.436 265 A N 1.264 124.033 122.820 -0.085 0.000 1.877 265 A HA -0.141 4.196 4.320 0.028 0.000 0.216 265 A C 2.231 179.820 177.584 0.008 0.000 1.186 265 A CA 1.267 53.294 52.037 -0.017 0.000 0.620 265 A CB -0.566 18.462 19.000 0.047 0.000 0.822 265 A HN 0.336 nan 8.150 nan 0.000 0.443 266 L N -1.127 120.137 121.223 0.069 0.000 2.046 266 L HA -0.215 4.142 4.340 0.028 0.000 0.208 266 L C 2.867 179.779 176.870 0.070 0.000 1.077 266 L CA 1.688 56.600 54.840 0.119 0.000 0.747 266 L CB -0.482 41.735 42.059 0.263 0.000 0.896 266 L HN 0.334 nan 8.230 nan 0.000 0.432 267 R N -0.323 120.208 120.500 0.052 0.000 2.073 267 R HA -0.142 4.215 4.340 0.028 0.000 0.234 267 R C 2.481 178.788 176.300 0.011 0.000 1.134 267 R CA 1.438 57.563 56.100 0.042 0.000 0.952 267 R CB -0.268 30.041 30.300 0.016 0.000 0.850 267 R HN 0.323 nan 8.270 nan 0.000 0.433 268 R N 0.006 120.491 120.500 -0.026 0.000 2.075 268 R HA -0.046 4.311 4.340 0.028 0.000 0.232 268 R C 2.343 178.593 176.300 -0.084 0.000 1.126 268 R CA 1.306 57.381 56.100 -0.042 0.000 0.963 268 R CB -0.323 29.950 30.300 -0.046 0.000 0.858 268 R HN 0.209 nan 8.270 nan 0.000 0.435 269 A N 0.587 123.286 122.820 -0.202 0.000 1.902 269 A HA -0.175 4.162 4.320 0.028 0.000 0.217 269 A C 2.377 179.841 177.584 -0.201 0.000 1.181 269 A CA 1.348 53.104 52.037 -0.467 0.000 0.623 269 A CB -0.807 17.482 19.000 -1.185 0.000 0.818 269 A HN 0.435 nan 8.150 nan 0.000 0.443 270 C N -1.122 118.201 119.300 0.039 0.000 2.429 270 C HA 0.041 4.518 4.460 0.028 0.000 0.277 270 C C 3.341 178.429 174.990 0.163 0.000 1.262 270 C CA 0.865 60.054 59.018 0.285 0.000 1.733 270 C CB -1.287 26.607 27.740 0.256 0.000 2.010 270 C HN 0.704 nan 8.230 nan 0.000 0.483 271 A N 0.367 123.237 122.820 0.083 0.000 1.902 271 A HA 0.052 4.389 4.320 0.028 0.000 0.217 271 A C 2.354 179.972 177.584 0.057 0.000 1.181 271 A CA 2.116 54.189 52.037 0.059 0.000 0.623 271 A CB -0.924 18.095 19.000 0.032 0.000 0.818 271 A HN 0.579 nan 8.150 nan 0.000 0.443 272 A N -0.483 122.362 122.820 0.042 0.000 1.902 272 A HA 0.141 4.478 4.320 0.028 0.000 0.217 272 A C 2.421 180.051 177.584 0.078 0.000 1.181 272 A CA 1.882 53.944 52.037 0.040 0.000 0.623 272 A CB -1.409 17.597 19.000 0.009 0.000 0.818 272 A HN 0.742 nan 8.150 nan 0.000 0.443 273 G N -0.371 108.512 108.800 0.139 0.000 2.440 273 G HA2 -0.044 3.933 3.960 0.028 0.000 0.218 273 G HA3 -0.044 3.933 3.960 0.028 0.000 0.218 273 G C 1.747 176.713 174.900 0.110 0.000 1.154 273 G CA 1.590 46.795 45.100 0.174 0.000 0.767 273 G HN 0.795 nan 8.290 nan 0.000 0.552 274 A N 0.686 123.566 122.820 0.099 0.000 1.877 274 A HA 0.075 4.412 4.320 0.028 0.000 0.216 274 A C 2.449 180.062 177.584 0.050 0.000 1.186 274 A CA 1.348 53.424 52.037 0.066 0.000 0.620 274 A CB -0.502 18.535 19.000 0.062 0.000 0.822 274 A HN 0.346 nan 8.150 nan 0.000 0.443 275 L N -0.719 120.532 121.223 0.047 0.000 2.079 275 L HA -0.247 4.110 4.340 0.028 0.000 0.210 275 L C 3.033 179.924 176.870 0.035 0.000 1.081 275 L CA 1.103 55.965 54.840 0.036 0.000 0.752 275 L CB -0.574 41.504 42.059 0.031 0.000 0.896 275 L HN 0.469 nan 8.230 nan 0.000 0.433 276 A N -0.054 122.793 122.820 0.044 0.000 2.019 276 A HA -0.187 4.150 4.320 0.028 0.000 0.219 276 A C 2.324 179.929 177.584 0.035 0.000 1.164 276 A CA 1.946 54.008 52.037 0.042 0.000 0.644 276 A CB -0.792 18.241 19.000 0.055 0.000 0.805 276 A HN 0.538 nan 8.150 nan 0.000 0.449 277 T N -2.406 112.169 114.554 0.035 0.000 3.118 277 T HA 0.162 4.529 4.350 0.028 0.000 0.260 277 T C 1.407 176.120 174.700 0.021 0.000 1.139 277 T CA 0.779 62.895 62.100 0.027 0.000 1.085 277 T CB -0.382 68.501 68.868 0.026 0.000 0.934 277 T HN 0.319 nan 8.240 nan 0.000 0.518 278 L N 0.853 122.089 121.223 0.022 0.000 2.554 278 L HA 0.287 4.643 4.340 0.028 0.000 0.226 278 L C 0.094 176.973 176.870 0.015 0.000 1.137 278 L CA -0.070 54.781 54.840 0.017 0.000 0.863 278 L CB 0.169 42.238 42.059 0.018 0.000 0.985 278 L HN 0.186 nan 8.230 nan 0.000 0.451 279 V N -0.924 118.999 119.914 0.016 0.000 2.495 279 V HA 0.253 4.390 4.120 0.028 0.000 0.298 279 V C 0.284 176.384 176.094 0.011 0.000 1.031 279 V CA -0.669 61.639 62.300 0.013 0.000 0.871 279 V CB 1.765 33.597 31.823 0.015 0.000 0.988 279 V HN 0.010 nan 8.190 nan 0.000 0.432 280 S N 2.985 118.689 115.700 0.006 0.000 2.562 280 S HA 0.613 5.100 4.470 0.028 0.000 0.281 280 S C 0.524 175.124 174.600 -0.001 0.000 1.333 280 S CA 0.609 58.811 58.200 0.003 0.000 1.052 280 S CB 0.842 64.041 63.200 -0.002 0.000 0.884 280 S HN 1.697 nan 8.310 nan 0.000 0.506 281 G N 0.937 109.735 108.800 -0.003 0.000 2.650 281 G HA2 -0.055 3.922 3.960 0.028 0.000 0.686 281 G HA3 -0.055 3.922 3.960 0.028 0.000 0.686 281 G C -0.062 174.838 174.900 -0.001 0.000 1.205 281 G CA -0.441 44.654 45.100 -0.010 0.000 0.781 281 G HN 0.598 nan 8.290 nan 0.000 0.648 282 V N 1.042 120.951 119.914 -0.008 0.000 2.721 282 V HA 0.360 4.497 4.120 0.028 0.000 0.236 282 V C 2.729 178.826 176.094 0.006 0.000 1.116 282 V CA 2.264 64.565 62.300 0.001 0.000 1.148 282 V CB -0.165 31.656 31.823 -0.003 0.000 0.886 282 V HN 1.558 nan 8.190 nan 0.000 0.490 283 G N -0.695 108.095 108.800 -0.017 0.000 2.712 283 G HA2 -0.122 3.855 3.960 0.028 0.000 0.212 283 G HA3 -0.122 3.855 3.960 0.028 0.000 0.212 283 G C 0.695 175.643 174.900 0.079 0.000 1.142 283 G CA 0.843 45.946 45.100 0.004 0.000 0.789 283 G HN 0.512 nan 8.290 nan 0.000 0.535 284 D N -0.849 119.580 120.400 0.047 0.000 2.571 284 D HA 0.073 4.730 4.640 0.028 0.000 0.239 284 D C 1.805 178.133 176.300 0.047 0.000 1.267 284 D CA -0.127 53.919 54.000 0.076 0.000 0.823 284 D CB -0.400 40.435 40.800 0.059 0.000 1.056 284 D HN 0.187 nan 8.370 nan 0.000 0.494 285 C N -1.122 118.202 119.300 0.040 0.000 2.906 285 C HA 0.765 5.242 4.460 0.028 0.000 0.274 285 C C 1.207 176.216 174.990 0.033 0.000 1.257 285 C CA -0.581 58.456 59.018 0.032 0.000 1.695 285 C CB -1.274 26.483 27.740 0.028 0.000 1.958 285 C HN 0.293 nan 8.230 nan 0.000 0.619 286 A N 3.469 126.310 122.820 0.035 0.000 2.450 286 A HA 0.589 4.926 4.320 0.028 0.000 0.255 286 A C -1.767 175.830 177.584 0.021 0.000 1.096 286 A CA -0.619 51.435 52.037 0.029 0.000 0.778 286 A CB -0.043 18.972 19.000 0.025 0.000 1.031 286 A HN 0.589 nan 8.150 nan 0.000 0.494 287 P HA 0.414 nan 4.420 nan 0.000 0.276 287 P C -0.123 177.182 177.300 0.008 0.000 1.244 287 P CA -0.192 62.916 63.100 0.014 0.000 0.801 287 P CB 1.112 32.821 31.700 0.015 0.000 1.006 288 A N 1.504 124.327 122.820 0.006 0.000 2.366 288 A HA 0.427 4.764 4.320 0.028 0.000 0.249 288 A C 1.728 179.312 177.584 0.000 0.000 1.084 288 A CA 0.253 52.291 52.037 0.002 0.000 0.794 288 A CB -0.443 18.557 19.000 0.001 0.000 1.034 288 A HN 0.589 nan 8.150 nan 0.000 0.491 289 A N 1.134 123.953 122.820 -0.002 0.000 1.917 289 A HA 0.056 4.393 4.320 0.028 0.000 0.219 289 A C 2.338 179.920 177.584 -0.003 0.000 1.182 289 A CA 2.598 54.632 52.037 -0.004 0.000 0.633 289 A CB -1.096 17.901 19.000 -0.005 0.000 0.819 289 A HN 1.728 nan 8.150 nan 0.000 0.448 290 A N -0.413 122.406 122.820 -0.002 0.000 1.969 290 A HA 0.206 4.543 4.320 0.028 0.000 0.218 290 A C 2.456 180.039 177.584 -0.000 0.000 1.169 290 A CA 1.896 53.932 52.037 -0.002 0.000 0.635 290 A CB -0.864 18.135 19.000 -0.001 0.000 0.810 290 A HN 1.059 nan 8.150 nan 0.000 0.445 291 A N 0.022 122.843 122.820 0.002 0.000 1.930 291 A HA -0.043 4.294 4.320 0.028 0.000 0.217 291 A C 2.081 179.668 177.584 0.005 0.000 1.175 291 A CA 1.411 53.450 52.037 0.004 0.000 0.627 291 A CB -0.555 18.449 19.000 0.007 0.000 0.815 291 A HN 0.498 nan 8.150 nan 0.000 0.443 292 I N -0.033 120.539 120.570 0.003 0.000 2.142 292 I HA -0.250 3.936 4.170 0.028 0.000 0.240 292 I C 1.970 178.087 176.117 -0.000 0.000 1.078 292 I CA 1.509 62.810 61.300 0.002 0.000 1.343 292 I CB -0.546 37.452 38.000 -0.004 0.000 1.046 292 I HN 0.235 nan 8.210 nan 0.000 0.405 293 D N 1.265 121.663 120.400 -0.003 0.000 2.106 293 D HA -0.214 4.443 4.640 0.028 0.000 0.191 293 D C 2.249 178.548 176.300 -0.002 0.000 0.997 293 D CA 1.851 55.848 54.000 -0.005 0.000 0.834 293 D CB -0.334 40.462 40.800 -0.006 0.000 0.956 293 D HN 0.381 nan 8.370 nan 0.000 0.448 294 A N 0.864 123.684 122.820 -0.000 0.000 1.933 294 A HA -0.048 4.289 4.320 0.028 0.000 0.218 294 A C 2.296 179.882 177.584 0.004 0.000 1.175 294 A CA 2.322 54.360 52.037 0.001 0.000 0.628 294 A CB -0.639 18.363 19.000 0.002 0.000 0.814 294 A HN 0.256 nan 8.150 nan 0.000 0.444 295 A N -0.552 122.272 122.820 0.006 0.000 1.968 295 A HA 0.094 4.431 4.320 0.028 0.000 0.217 295 A C 2.127 179.717 177.584 0.010 0.000 1.169 295 A CA 1.247 53.290 52.037 0.010 0.000 0.638 295 A CB -0.454 18.555 19.000 0.015 0.000 0.812 295 A HN 0.460 nan 8.150 nan 0.000 0.446 296 L N -1.223 120.004 121.223 0.006 0.000 2.072 296 L HA -0.121 4.235 4.340 0.028 0.000 0.205 296 L C 2.840 179.711 176.870 0.001 0.000 1.079 296 L CA 1.007 55.850 54.840 0.004 0.000 0.752 296 L CB -0.453 41.606 42.059 -0.000 0.000 0.906 296 L HN 0.342 nan 8.230 nan 0.000 0.436 297 R N 0.162 120.661 120.500 -0.001 0.000 2.080 297 R HA -0.176 4.181 4.340 0.028 0.000 0.236 297 R C 2.248 178.548 176.300 0.000 0.000 1.137 297 R CA 1.600 57.698 56.100 -0.002 0.000 0.943 297 R CB -0.539 29.760 30.300 -0.002 0.000 0.846 297 R HN 0.337 nan 8.270 nan 0.000 0.431 298 A N 1.273 124.094 122.820 0.003 0.000 2.225 298 A HA -0.103 4.234 4.320 0.028 0.000 0.215 298 A C 0.004 177.592 177.584 0.006 0.000 1.164 298 A CA 0.464 52.503 52.037 0.004 0.000 0.710 298 A CB -0.445 18.559 19.000 0.006 0.000 0.780 298 A HN 0.500 nan 8.150 nan 0.000 0.473 299 N N 0.000 118.704 118.700 0.006 0.000 1.763 299 N HA 0.000 4.757 4.740 0.028 0.000 0.220 299 N CA 0.000 53.055 53.050 0.009 0.000 0.885 299 N CB 0.000 38.491 38.487 0.007 0.000 1.341 299 N HN 0.000 nan 8.380 nan 0.000 0.667