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 3ofk_1_C DATA FIRST_RESID 4 DATA SEQUENCE DNTYQSLERE LANDDPWRLD DNPFERERHT QLLRLSLSSG AVSNGLEIGC DATA SEQUENCE AAGAFTEKLA PHCKRLTVID VMPRAIGRAC QRTKRWSHIS WAATDILQFS DATA SEQUENCE TAELFDLIVV AEVLYYLEDM TQMRTAIDNM VKMLAPGGHL VFGSARDATC DATA SEQUENCE RRWGHVAGAE TVITILTEAL TEVERVQCQG QSADEDCLLA RFRNPERSSI DATA SEQUENCE RP 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.352 176.300 0.086 0.000 2.045 4 D CA 0.000 54.033 54.000 0.056 0.000 0.868 4 D CB 0.000 40.828 40.800 0.046 0.000 0.688 5 N N 0.445 119.202 118.700 0.095 0.000 2.454 5 N HA 0.015 4.755 4.740 -0.000 0.000 0.254 5 N C 0.962 176.573 175.510 0.168 0.000 1.228 5 N CA 0.604 53.732 53.050 0.131 0.000 0.900 5 N CB 0.967 39.535 38.487 0.136 0.000 1.089 5 N HN -0.051 nan 8.380 nan 0.000 0.449 6 T N 2.324 117.003 114.554 0.209 0.000 2.737 6 T HA -0.192 4.157 4.350 -0.000 0.000 0.265 6 T C 1.525 176.320 174.700 0.159 0.000 1.038 6 T CA 1.100 63.347 62.100 0.245 0.000 1.144 6 T CB -0.431 68.611 68.868 0.289 0.000 0.866 6 T HN 0.600 nan 8.240 nan 0.000 0.434 7 Y N 1.783 122.112 120.300 0.049 0.000 2.151 7 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 7 Y C 2.600 178.502 175.900 0.004 0.000 1.166 7 Y CA 1.675 59.783 58.100 0.013 0.000 1.163 7 Y CB -0.259 38.211 38.460 0.016 0.000 0.974 7 Y HN 0.282 nan 8.280 nan 0.000 0.511 8 Q N -0.735 119.164 119.800 0.166 0.000 2.084 8 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 8 Q C 2.607 178.583 176.000 -0.041 0.000 0.978 8 Q CA 2.126 57.971 55.803 0.071 0.000 0.844 8 Q CB -0.314 28.479 28.738 0.092 0.000 0.898 8 Q HN 0.603 nan 8.270 nan 0.000 0.426 9 S N 0.425 116.120 115.700 -0.009 0.000 2.368 9 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 9 S C 1.997 176.517 174.600 -0.132 0.000 1.029 9 S CA 0.634 58.812 58.200 -0.037 0.000 0.988 9 S CB -0.444 62.806 63.200 0.084 0.000 0.838 9 S HN 0.298 nan 8.310 nan 0.000 0.462 10 L N 0.837 121.978 121.223 -0.138 0.000 2.012 10 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 10 L C 3.065 179.763 176.870 -0.286 0.000 1.073 10 L CA 2.073 56.808 54.840 -0.176 0.000 0.748 10 L CB -0.737 41.184 42.059 -0.230 0.000 0.891 10 L HN 0.385 nan 8.230 nan 0.000 0.431 11 E N 0.213 120.193 120.200 -0.366 0.000 2.110 11 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 11 E C 2.280 178.738 176.600 -0.237 0.000 0.988 11 E CA 0.973 57.174 56.400 -0.332 0.000 0.804 11 E CB -0.000 29.480 29.700 -0.366 0.000 0.745 11 E HN 0.190 nan 8.360 nan 0.000 0.458 12 R N 0.323 120.688 120.500 -0.226 0.000 2.066 12 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 12 R C 1.847 177.965 176.300 -0.302 0.000 1.131 12 R CA 1.482 57.455 56.100 -0.212 0.000 0.955 12 R CB -0.118 30.080 30.300 -0.170 0.000 0.851 12 R HN 0.122 nan 8.270 nan 0.000 0.432 13 E N 0.865 120.776 120.200 -0.482 0.000 2.110 13 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 13 E C 2.049 178.337 176.600 -0.520 0.000 0.988 13 E CA 1.050 57.009 56.400 -0.735 0.000 0.804 13 E CB -0.140 28.556 29.700 -1.673 0.000 0.745 13 E HN 0.427 nan 8.360 nan 0.000 0.458 14 L N 0.116 121.109 121.223 -0.384 0.000 2.465 14 L HA -0.026 4.314 4.340 -0.000 0.000 0.224 14 L C 2.011 178.803 176.870 -0.130 0.000 1.145 14 L CA 0.506 55.241 54.840 -0.176 0.000 0.834 14 L CB -0.136 41.867 42.059 -0.094 0.000 0.944 14 L HN -0.005 nan 8.230 nan 0.000 0.451 15 A N -1.324 121.404 122.820 -0.153 0.000 2.308 15 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 15 A C 0.665 178.188 177.584 -0.101 0.000 1.216 15 A CA -0.101 51.871 52.037 -0.108 0.000 0.864 15 A CB -0.170 18.769 19.000 -0.102 0.000 0.902 15 A HN 0.245 nan 8.150 nan 0.000 0.499 16 N N 0.448 119.072 118.700 -0.126 0.000 2.495 16 N HA 0.185 4.924 4.740 -0.000 0.000 0.280 16 N C -0.096 175.375 175.510 -0.065 0.000 1.168 16 N CA -0.473 52.514 53.050 -0.103 0.000 0.978 16 N CB 0.833 39.236 38.487 -0.139 0.000 1.191 16 N HN 0.027 nan 8.380 nan 0.000 0.497 17 D N -0.236 120.137 120.400 -0.045 0.000 2.149 17 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 17 D C -0.043 176.254 176.300 -0.006 0.000 0.990 17 D CA 1.669 55.656 54.000 -0.022 0.000 0.839 17 D CB 0.105 40.895 40.800 -0.017 0.000 0.948 17 D HN 0.470 nan 8.370 nan 0.000 0.460 18 D N -0.403 119.992 120.400 -0.009 0.000 2.400 18 D HA 0.228 4.868 4.640 -0.000 0.000 0.272 18 D C -2.762 173.552 176.300 0.023 0.000 1.220 18 D CA -2.302 51.713 54.000 0.024 0.000 0.897 18 D CB 1.028 41.846 40.800 0.030 0.000 1.134 18 D HN -0.171 nan 8.370 nan 0.000 0.507 19 P HA -0.021 nan 4.420 nan 0.000 0.264 19 P C 0.316 177.762 177.300 0.244 0.000 1.193 19 P CA 0.019 63.117 63.100 -0.002 0.000 0.763 19 P CB 0.181 31.960 31.700 0.130 0.000 0.810 20 W N 2.214 123.521 121.300 0.011 0.000 3.904 20 W HA -0.277 4.383 4.660 -0.000 0.000 0.312 20 W C 0.582 177.118 176.519 0.028 0.000 1.159 20 W CA 0.688 58.048 57.345 0.024 0.000 0.704 20 W CB -1.983 27.510 29.460 0.054 0.000 2.209 20 W HN 0.622 nan 8.180 nan 0.000 1.468 21 R N -1.096 119.498 120.500 0.156 0.000 3.627 21 R HA -0.243 4.097 4.340 -0.000 0.000 0.281 21 R C 1.248 177.615 176.300 0.113 0.000 1.140 21 R CA 1.029 57.195 56.100 0.110 0.000 0.761 21 R CB -1.751 28.603 30.300 0.091 0.000 1.181 21 R HN 0.293 nan 8.270 nan 0.000 0.472 22 L N -0.677 120.629 121.223 0.138 0.000 2.141 22 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 22 L C 1.848 178.730 176.870 0.019 0.000 1.094 22 L CA 1.308 56.184 54.840 0.059 0.000 0.763 22 L CB -0.213 41.933 42.059 0.144 0.000 0.908 22 L HN 0.193 nan 8.230 nan 0.000 0.437 23 D N -0.546 119.893 120.400 0.066 0.000 2.201 23 D HA -0.143 4.497 4.640 -0.000 0.000 0.209 23 D C 1.617 177.941 176.300 0.041 0.000 0.961 23 D CA 1.097 55.132 54.000 0.058 0.000 0.861 23 D CB 0.161 41.002 40.800 0.068 0.000 0.997 23 D HN 0.239 nan 8.370 nan 0.000 0.486 24 D N -0.029 120.397 120.400 0.043 0.000 2.240 24 D HA -0.087 4.553 4.640 -0.000 0.000 0.206 24 D C 0.434 176.761 176.300 0.044 0.000 0.963 24 D CA 0.132 54.156 54.000 0.039 0.000 0.863 24 D CB 0.096 40.917 40.800 0.036 0.000 0.973 24 D HN -0.124 nan 8.370 nan 0.000 0.501 25 N N 0.395 119.128 118.700 0.054 0.000 2.420 25 N HA 0.055 4.795 4.740 -0.000 0.000 0.262 25 N C -1.891 173.663 175.510 0.074 0.000 1.144 25 N CA -1.550 51.549 53.050 0.082 0.000 0.952 25 N CB 1.505 40.070 38.487 0.131 0.000 1.081 25 N HN -0.040 nan 8.380 nan 0.000 0.480 26 P HA -0.136 nan 4.420 nan 0.000 0.218 26 P C 1.307 178.655 177.300 0.081 0.000 1.148 26 P CA 0.854 63.995 63.100 0.067 0.000 0.822 26 P CB -0.039 31.703 31.700 0.071 0.000 0.784 27 F N 2.046 121.998 119.950 0.004 0.000 2.069 27 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 27 F C 1.997 177.785 175.800 -0.021 0.000 1.113 27 F CA 1.740 59.741 58.000 0.002 0.000 1.214 27 F CB -0.624 38.386 39.000 0.017 0.000 0.978 27 F HN -0.166 nan 8.300 nan 0.000 0.474 28 E N 0.494 120.594 120.200 -0.168 0.000 2.110 28 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 28 E C 2.364 178.715 176.600 -0.414 0.000 0.988 28 E CA 1.225 57.402 56.400 -0.372 0.000 0.804 28 E CB -0.474 29.128 29.700 -0.164 0.000 0.745 28 E HN 0.529 nan 8.360 nan 0.000 0.458 29 R N 0.731 121.099 120.500 -0.220 0.000 2.081 29 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 29 R C 2.436 178.683 176.300 -0.088 0.000 1.131 29 R CA 1.540 57.563 56.100 -0.129 0.000 0.960 29 R CB -0.244 30.037 30.300 -0.032 0.000 0.856 29 R HN 0.237 nan 8.270 nan 0.000 0.436 30 E N 1.052 121.178 120.200 -0.123 0.000 2.110 30 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 30 E C 2.106 178.613 176.600 -0.154 0.000 0.988 30 E CA 1.110 57.449 56.400 -0.102 0.000 0.804 30 E CB 0.005 29.661 29.700 -0.073 0.000 0.745 30 E HN 0.157 nan 8.360 nan 0.000 0.458 31 R N -0.464 119.832 120.500 -0.340 0.000 2.083 31 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 31 R C 2.221 178.480 176.300 -0.068 0.000 1.137 31 R CA 2.145 58.058 56.100 -0.311 0.000 0.951 31 R CB -0.380 29.589 30.300 -0.553 0.000 0.851 31 R HN 0.485 nan 8.270 nan 0.000 0.434 32 H N -1.298 117.700 119.070 -0.120 0.000 2.387 32 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 32 H C 1.903 177.302 175.328 0.117 0.000 1.090 32 H CA 1.385 57.460 56.048 0.045 0.000 1.332 32 H CB 0.164 30.038 29.762 0.188 0.000 1.386 32 H HN 0.307 nan 8.280 nan 0.000 0.516 33 T N 1.032 115.685 114.554 0.164 0.000 2.665 33 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 33 T C 1.995 176.728 174.700 0.054 0.000 1.035 33 T CA 1.157 63.312 62.100 0.092 0.000 1.151 33 T CB -0.124 68.769 68.868 0.041 0.000 0.862 33 T HN 0.377 nan 8.240 nan 0.000 0.438 34 Q N 0.316 120.124 119.800 0.013 0.000 2.119 34 Q HA 0.029 4.368 4.340 -0.000 0.000 0.201 34 Q C 2.427 178.417 176.000 -0.017 0.000 0.972 34 Q CA 0.837 56.631 55.803 -0.016 0.000 0.847 34 Q CB -0.725 27.987 28.738 -0.044 0.000 0.903 34 Q HN 0.371 nan 8.270 nan 0.000 0.433 35 L N 0.482 121.688 121.223 -0.028 0.000 1.994 35 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 35 L C 2.190 179.115 176.870 0.092 0.000 1.071 35 L CA 1.296 56.076 54.840 -0.100 0.000 0.745 35 L CB -0.829 40.955 42.059 -0.458 0.000 0.892 35 L HN 0.175 nan 8.230 nan 0.000 0.431 36 L N -0.414 120.976 121.223 0.279 0.000 2.046 36 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 36 L C 2.751 179.638 176.870 0.028 0.000 1.077 36 L CA 1.786 56.750 54.840 0.206 0.000 0.747 36 L CB -0.753 41.376 42.059 0.117 0.000 0.896 36 L HN 0.310 nan 8.230 nan 0.000 0.432 37 R N -0.737 119.768 120.500 0.009 0.000 2.083 37 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 37 R C 2.303 178.575 176.300 -0.046 0.000 1.137 37 R CA 1.944 58.025 56.100 -0.033 0.000 0.951 37 R CB -0.397 29.888 30.300 -0.026 0.000 0.851 37 R HN 0.418 nan 8.270 nan 0.000 0.434 38 L N 0.097 121.301 121.223 -0.032 0.000 2.046 38 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 38 L C 2.443 179.282 176.870 -0.051 0.000 1.077 38 L CA 1.382 56.194 54.840 -0.047 0.000 0.747 38 L CB -0.323 41.713 42.059 -0.038 0.000 0.896 38 L HN 0.228 nan 8.230 nan 0.000 0.432 39 S N -0.194 115.500 115.700 -0.011 0.000 2.423 39 S HA -0.017 4.452 4.470 -0.000 0.000 0.231 39 S C 1.738 176.298 174.600 -0.068 0.000 1.014 39 S CA 0.893 59.089 58.200 -0.006 0.000 0.965 39 S CB -0.038 63.204 63.200 0.071 0.000 0.785 39 S HN 0.337 nan 8.310 nan 0.000 0.495 40 L N 0.734 121.895 121.223 -0.104 0.000 2.607 40 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 40 L C 1.802 178.595 176.870 -0.128 0.000 1.123 40 L CA 0.035 54.788 54.840 -0.145 0.000 0.890 40 L CB -0.277 41.649 42.059 -0.221 0.000 1.103 40 L HN 0.173 nan 8.230 nan 0.000 0.468 41 S N -0.038 115.585 115.700 -0.130 0.000 2.420 41 S HA -0.152 4.318 4.470 -0.000 0.000 0.237 41 S C 1.780 176.300 174.600 -0.134 0.000 1.023 41 S CA 1.443 59.566 58.200 -0.129 0.000 0.991 41 S CB -0.046 63.066 63.200 -0.147 0.000 0.792 41 S HN 0.366 nan 8.310 nan 0.000 0.488 42 S N 0.349 115.953 115.700 -0.160 0.000 2.582 42 S HA 0.514 4.984 4.470 -0.000 0.000 0.234 42 S C 0.925 175.488 174.600 -0.063 0.000 0.961 42 S CA 0.146 58.277 58.200 -0.114 0.000 0.953 42 S CB 0.287 63.401 63.200 -0.144 0.000 0.800 42 S HN 0.758 nan 8.310 nan 0.000 0.471 43 G N 1.748 110.507 108.800 -0.068 0.000 2.527 43 G HA2 0.038 3.998 3.960 -0.000 0.000 0.227 43 G HA3 0.038 3.998 3.960 -0.000 0.000 0.227 43 G C -0.091 174.783 174.900 -0.042 0.000 1.291 43 G CA -0.604 44.466 45.100 -0.049 0.000 0.904 43 G HN 0.790 nan 8.290 nan 0.000 0.577 44 A N -1.039 121.771 122.820 -0.017 0.000 2.332 44 A HA 0.714 5.034 4.320 -0.000 0.000 0.258 44 A C 0.352 177.940 177.584 0.006 0.000 1.087 44 A CA 0.499 52.535 52.037 -0.001 0.000 0.802 44 A CB 1.081 20.082 19.000 0.002 0.000 1.042 44 A HN 1.821 nan 8.150 nan 0.000 0.489 45 V N 1.137 121.060 119.914 0.015 0.000 2.581 45 V HA 0.300 4.420 4.120 -0.000 0.000 0.303 45 V C 0.944 177.056 176.094 0.030 0.000 1.041 45 V CA -0.013 62.307 62.300 0.033 0.000 0.907 45 V CB 1.798 33.645 31.823 0.041 0.000 0.994 45 V HN 1.048 nan 8.190 nan 0.000 0.442 46 S N 2.610 118.336 115.700 0.045 0.000 2.421 46 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 46 S C 0.713 175.350 174.600 0.062 0.000 1.035 46 S CA 0.652 58.873 58.200 0.036 0.000 0.953 46 S CB -0.066 63.152 63.200 0.030 0.000 0.810 46 S HN 0.791 nan 8.310 nan 0.000 0.497 47 N N 0.442 119.207 118.700 0.109 0.000 2.701 47 N HA 0.377 5.116 4.740 -0.000 0.000 0.258 47 N C -0.698 175.016 175.510 0.340 0.000 1.262 47 N CA -0.039 53.126 53.050 0.192 0.000 0.780 47 N CB 0.882 39.435 38.487 0.110 0.000 1.380 47 N HN 0.193 nan 8.380 nan 0.000 0.548 48 G N 0.748 109.685 108.800 0.229 0.000 2.461 48 G HA2 0.663 4.623 3.960 -0.000 0.000 0.329 48 G HA3 0.663 4.623 3.960 -0.000 0.000 0.329 48 G C -1.378 173.457 174.900 -0.109 0.000 1.170 48 G CA -0.382 44.785 45.100 0.111 0.000 0.935 48 G HN 0.410 nan 8.290 nan 0.000 0.492 49 L N -0.203 120.805 121.223 -0.358 0.000 2.410 49 L HA 0.625 4.965 4.340 -0.000 0.000 0.270 49 L C -0.522 176.154 176.870 -0.322 0.000 0.983 49 L CA -0.800 53.667 54.840 -0.622 0.000 0.822 49 L CB 2.215 43.549 42.059 -1.209 0.000 1.285 49 L HN 0.608 nan 8.230 nan 0.000 0.409 50 E N 5.237 125.275 120.200 -0.270 0.000 2.145 50 E HA 0.434 4.784 4.350 -0.000 0.000 0.270 50 E C -1.302 175.185 176.600 -0.187 0.000 0.906 50 E CA -0.609 55.696 56.400 -0.159 0.000 0.761 50 E CB 1.184 30.840 29.700 -0.074 0.000 1.116 50 E HN 0.713 nan 8.360 nan 0.000 0.408 51 I N 4.180 124.659 120.570 -0.152 0.000 2.306 51 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 51 I C 0.287 176.335 176.117 -0.116 0.000 1.036 51 I CA -0.098 61.116 61.300 -0.143 0.000 1.221 51 I CB 1.194 39.129 38.000 -0.108 0.000 1.385 51 I HN 0.799 nan 8.210 nan 0.000 0.472 52 G N 4.467 113.203 108.800 -0.106 0.000 3.405 52 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.676 52 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.676 52 G C 0.105 174.960 174.900 -0.076 0.000 1.039 52 G CA -0.314 44.725 45.100 -0.101 0.000 0.855 52 G HN 0.947 nan 8.290 nan 0.000 0.443 53 C N 2.132 121.425 119.300 -0.011 0.000 3.228 53 C HA 0.805 5.265 4.460 -0.000 0.000 0.290 53 C C 2.329 177.368 174.990 0.081 0.000 1.301 53 C CA 0.891 59.945 59.018 0.061 0.000 1.703 53 C CB -0.880 26.961 27.740 0.168 0.000 2.141 53 C HN 2.742 nan 8.230 nan 0.000 0.656 54 A N 1.889 124.735 122.820 0.042 0.000 5.395 54 A HA -0.129 4.191 4.320 -0.000 0.000 0.324 54 A C 1.639 179.329 177.584 0.177 0.000 1.813 54 A CA 2.185 54.319 52.037 0.161 0.000 0.714 54 A CB -2.106 17.000 19.000 0.175 0.000 1.374 54 A HN 2.096 nan 8.150 nan 0.000 0.390 55 A N -0.412 122.525 122.820 0.194 0.000 2.415 55 A HA 0.569 4.889 4.320 -0.000 0.000 0.248 55 A C 2.073 179.736 177.584 0.133 0.000 1.299 55 A CA 1.329 53.446 52.037 0.134 0.000 0.899 55 A CB -1.202 17.869 19.000 0.118 0.000 0.997 55 A HN 2.906 nan 8.150 nan 0.000 0.506 56 G N -1.747 107.151 108.800 0.164 0.000 2.136 56 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.242 56 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.242 56 G C 1.137 176.135 174.900 0.163 0.000 0.989 56 G CA 0.825 46.034 45.100 0.183 0.000 0.682 56 G HN 1.366 nan 8.290 nan 0.000 0.522 57 A N -0.409 122.525 122.820 0.191 0.000 1.883 57 A HA 0.223 4.543 4.320 -0.000 0.000 0.217 57 A C 1.973 179.653 177.584 0.160 0.000 1.186 57 A CA 2.235 54.402 52.037 0.215 0.000 0.624 57 A CB -0.398 18.788 19.000 0.310 0.000 0.822 57 A HN 1.141 nan 8.150 nan 0.000 0.444 58 F N 1.354 121.265 119.950 -0.065 0.000 2.187 58 F HA -0.071 4.456 4.527 -0.000 0.000 0.295 58 F C 2.527 178.246 175.800 -0.134 0.000 1.091 58 F CA 1.956 59.776 58.000 -0.300 0.000 1.308 58 F CB -0.653 38.006 39.000 -0.569 0.000 1.030 58 F HN 0.244 nan 8.300 nan 0.000 0.487 59 T N -0.254 114.293 114.554 -0.012 0.000 2.620 59 T HA -0.371 3.979 4.350 -0.000 0.000 0.267 59 T C 1.840 176.456 174.700 -0.139 0.000 1.044 59 T CA 2.056 64.118 62.100 -0.063 0.000 1.161 59 T CB -0.659 68.266 68.868 0.096 0.000 0.862 59 T HN 0.465 nan 8.240 nan 0.000 0.438 60 E N 0.962 121.142 120.200 -0.033 0.000 2.153 60 E HA -0.157 4.192 4.350 -0.000 0.000 0.194 60 E C 2.075 178.615 176.600 -0.100 0.000 0.988 60 E CA 0.962 57.379 56.400 0.029 0.000 0.811 60 E CB 0.002 29.778 29.700 0.126 0.000 0.746 60 E HN 0.492 nan 8.360 nan 0.000 0.466 61 K N -0.048 120.207 120.400 -0.241 0.000 2.155 61 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 61 K C 2.085 178.458 176.600 -0.379 0.000 1.052 61 K CA 0.661 56.767 56.287 -0.302 0.000 0.948 61 K CB 0.009 32.269 32.500 -0.401 0.000 0.728 61 K HN 0.127 nan 8.250 nan 0.000 0.448 62 L N 0.865 121.741 121.223 -0.579 0.000 2.162 62 L HA 0.118 4.458 4.340 -0.000 0.000 0.205 62 L C 2.163 178.870 176.870 -0.271 0.000 1.086 62 L CA 1.259 55.849 54.840 -0.415 0.000 0.778 62 L CB -0.549 41.224 42.059 -0.476 0.000 0.928 62 L HN 0.065 nan 8.230 nan 0.000 0.446 63 A N 0.863 123.455 122.820 -0.380 0.000 1.917 63 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 63 A C -0.358 176.869 177.584 -0.595 0.000 1.182 63 A CA 1.959 53.725 52.037 -0.451 0.000 0.633 63 A CB -2.125 16.539 19.000 -0.560 0.000 0.819 63 A HN 0.501 nan 8.150 nan 0.000 0.448 64 P HA -0.044 nan 4.420 nan 0.000 0.242 64 P C 0.222 177.039 177.300 -0.805 0.000 1.197 64 P CA 0.913 63.295 63.100 -1.197 0.000 0.765 64 P CB -0.180 30.724 31.700 -1.327 0.000 0.936 65 H N -2.218 116.665 119.070 -0.312 0.000 2.672 65 H HA 0.251 4.806 4.556 -0.000 0.000 0.277 65 H C -0.082 175.158 175.328 -0.148 0.000 1.074 65 H CA -0.174 55.752 56.048 -0.202 0.000 1.173 65 H CB 0.182 29.841 29.762 -0.172 0.000 1.558 65 H HN 0.106 nan 8.280 nan 0.000 0.539 66 C N 1.418 120.680 119.300 -0.063 0.000 2.340 66 C HA 0.186 4.646 4.460 -0.000 0.000 0.323 66 C C 1.943 176.896 174.990 -0.061 0.000 1.260 66 C CA -1.001 58.009 59.018 -0.014 0.000 1.464 66 C CB 2.456 30.207 27.740 0.019 0.000 2.156 66 C HN 0.463 nan 8.230 nan 0.000 0.476 67 K N 1.615 121.977 120.400 -0.064 0.000 2.103 67 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 67 K C 0.489 177.084 176.600 -0.009 0.000 1.048 67 K CA 1.380 57.600 56.287 -0.111 0.000 0.930 67 K CB 0.206 32.673 32.500 -0.055 0.000 0.716 67 K HN 0.653 nan 8.250 nan 0.000 0.444 68 R N -0.034 120.527 120.500 0.101 0.000 2.686 68 R HA 0.424 4.764 4.340 -0.000 0.000 0.283 68 R C -1.698 174.686 176.300 0.140 0.000 0.978 68 R CA -0.948 55.257 56.100 0.174 0.000 0.897 68 R CB 1.854 32.224 30.300 0.116 0.000 1.192 68 R HN -0.035 nan 8.270 nan 0.000 0.457 69 L N 0.695 121.947 121.223 0.048 0.000 2.436 69 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 69 L C -1.234 175.515 176.870 -0.202 0.000 0.974 69 L CA 0.031 54.812 54.840 -0.098 0.000 0.826 69 L CB 2.630 44.554 42.059 -0.225 0.000 1.291 69 L HN 0.589 nan 8.230 nan 0.000 0.406 70 T N 3.902 118.337 114.554 -0.198 0.000 2.824 70 T HA 0.749 5.099 4.350 -0.000 0.000 0.282 70 T C -1.075 173.393 174.700 -0.387 0.000 0.993 70 T CA -0.464 61.486 62.100 -0.250 0.000 0.967 70 T CB 1.685 70.549 68.868 -0.007 0.000 0.960 70 T HN 0.340 nan 8.240 nan 0.000 0.441 71 V N 4.909 124.556 119.914 -0.446 0.000 2.525 71 V HA 0.571 4.691 4.120 -0.000 0.000 0.299 71 V C -0.224 175.736 176.094 -0.223 0.000 1.034 71 V CA -0.959 61.117 62.300 -0.374 0.000 0.863 71 V CB 1.330 32.826 31.823 -0.545 0.000 0.999 71 V HN 0.886 nan 8.190 nan 0.000 0.423 72 I N 0.615 121.028 120.570 -0.262 0.000 2.603 72 I HA 0.862 5.032 4.170 -0.000 0.000 0.300 72 I C -1.066 174.978 176.117 -0.122 0.000 1.017 72 I CA -0.175 60.964 61.300 -0.268 0.000 1.098 72 I CB 2.345 39.994 38.000 -0.585 0.000 1.279 72 I HN 0.536 nan 8.210 nan 0.000 0.437 73 D N 3.517 123.879 120.400 -0.063 0.000 2.886 73 D HA 0.099 4.738 4.640 -0.000 0.000 0.216 73 D C -0.101 176.192 176.300 -0.013 0.000 1.256 73 D CA -0.460 53.523 54.000 -0.029 0.000 0.844 73 D CB 3.583 44.392 40.800 0.015 0.000 1.669 73 D HN 0.505 nan 8.370 nan 0.000 0.513 74 V N 3.221 123.128 119.914 -0.013 0.000 2.809 74 V HA -0.002 4.118 4.120 -0.000 0.000 0.256 74 V C 0.629 176.744 176.094 0.036 0.000 1.080 74 V CA 1.160 63.471 62.300 0.019 0.000 1.102 74 V CB -0.135 31.703 31.823 0.024 0.000 0.705 74 V HN 0.482 nan 8.190 nan 0.000 0.475 75 M N 0.736 120.340 119.600 0.007 0.000 2.080 75 M HA 0.348 4.827 4.480 -0.000 0.000 0.350 75 M C -1.645 174.658 176.300 0.004 0.000 1.173 75 M CA -2.591 52.708 55.300 -0.003 0.000 1.052 75 M CB 0.515 33.080 32.600 -0.058 0.000 1.577 75 M HN -0.055 nan 8.290 nan 0.000 0.455 76 P HA -0.134 nan 4.420 nan 0.000 0.218 76 P C 1.370 178.651 177.300 -0.032 0.000 1.148 76 P CA 1.219 64.318 63.100 -0.001 0.000 0.822 76 P CB 0.132 31.839 31.700 0.012 0.000 0.784 77 R N 0.254 120.735 120.500 -0.033 0.000 2.148 77 R HA -0.012 4.328 4.340 -0.000 0.000 0.227 77 R C 2.000 178.273 176.300 -0.045 0.000 1.103 77 R CA 1.539 57.610 56.100 -0.047 0.000 0.983 77 R CB -1.318 28.951 30.300 -0.053 0.000 0.874 77 R HN 0.049 nan 8.270 nan 0.000 0.451 78 A N 0.766 123.574 122.820 -0.021 0.000 1.902 78 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 78 A C 1.974 179.534 177.584 -0.040 0.000 1.181 78 A CA 1.397 53.438 52.037 0.006 0.000 0.623 78 A CB -0.457 18.570 19.000 0.044 0.000 0.818 78 A HN 0.277 nan 8.150 nan 0.000 0.443 79 I N 0.061 120.594 120.570 -0.063 0.000 2.226 79 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 79 I C 2.654 178.545 176.117 -0.377 0.000 1.100 79 I CA 1.581 62.770 61.300 -0.185 0.000 1.374 79 I CB -1.957 35.976 38.000 -0.111 0.000 1.057 79 I HN 0.358 nan 8.210 nan 0.000 0.413 80 G N 0.575 109.235 108.800 -0.234 0.000 2.402 80 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 80 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 80 G C 1.923 176.695 174.900 -0.213 0.000 1.162 80 G CA 0.211 45.171 45.100 -0.233 0.000 0.777 80 G HN 0.305 nan 8.290 nan 0.000 0.539 81 R N 0.328 120.741 120.500 -0.146 0.000 2.073 81 R HA 0.098 4.438 4.340 -0.000 0.000 0.229 81 R C 3.020 179.261 176.300 -0.097 0.000 1.120 81 R CA 1.024 57.069 56.100 -0.092 0.000 0.967 81 R CB -0.320 29.960 30.300 -0.034 0.000 0.862 81 R HN 0.341 nan 8.270 nan 0.000 0.436 82 A N 0.972 123.717 122.820 -0.124 0.000 1.930 82 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 82 A C 2.474 179.966 177.584 -0.154 0.000 1.175 82 A CA 1.558 53.570 52.037 -0.041 0.000 0.627 82 A CB -0.804 18.276 19.000 0.134 0.000 0.815 82 A HN 0.661 nan 8.150 nan 0.000 0.443 83 C N -1.375 117.554 119.300 -0.619 0.000 2.468 83 C HA 0.077 4.536 4.460 -0.000 0.000 0.277 83 C C 2.557 177.425 174.990 -0.203 0.000 1.400 83 C CA 1.191 59.850 59.018 -0.598 0.000 1.770 83 C CB -1.092 25.883 27.740 -1.276 0.000 1.905 83 C HN 0.595 nan 8.230 nan 0.000 0.519 84 Q N 1.758 121.456 119.800 -0.170 0.000 2.084 84 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 84 Q C 2.516 178.503 176.000 -0.022 0.000 0.978 84 Q CA 2.297 58.052 55.803 -0.079 0.000 0.844 84 Q CB -0.645 28.048 28.738 -0.075 0.000 0.898 84 Q HN 0.781 nan 8.270 nan 0.000 0.426 85 R N -0.517 119.985 120.500 0.004 0.000 2.096 85 R HA -0.067 4.272 4.340 -0.000 0.000 0.235 85 R C 1.229 177.585 176.300 0.094 0.000 1.127 85 R CA 1.802 57.932 56.100 0.050 0.000 0.968 85 R CB -0.316 30.030 30.300 0.075 0.000 0.861 85 R HN 0.406 nan 8.270 nan 0.000 0.440 86 T N -1.489 113.160 114.554 0.160 0.000 3.244 86 T HA 0.133 4.483 4.350 -0.000 0.000 0.254 86 T C 0.906 175.714 174.700 0.179 0.000 1.024 86 T CA -0.179 62.078 62.100 0.261 0.000 0.920 86 T CB 0.193 69.307 68.868 0.411 0.000 1.042 86 T HN 0.444 nan 8.240 nan 0.000 0.572 87 K N 1.201 121.635 120.400 0.056 0.000 2.362 87 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 87 K C 2.228 178.790 176.600 -0.065 0.000 1.046 87 K CA 0.265 56.564 56.287 0.020 0.000 0.952 87 K CB -0.180 32.311 32.500 -0.016 0.000 0.753 87 K HN 0.283 nan 8.250 nan 0.000 0.466 88 R N 0.680 121.044 120.500 -0.226 0.000 2.139 88 R HA -0.114 4.226 4.340 -0.000 0.000 0.243 88 R C -0.285 175.746 176.300 -0.448 0.000 1.145 88 R CA 1.332 57.125 56.100 -0.511 0.000 0.976 88 R CB 0.011 29.703 30.300 -1.014 0.000 0.866 88 R HN 0.327 nan 8.270 nan 0.000 0.449 89 W N 0.298 121.627 121.300 0.048 0.000 2.278 89 W HA 0.216 4.875 4.660 -0.000 0.000 0.317 89 W C 0.943 177.478 176.519 0.028 0.000 1.030 89 W CA -0.839 56.541 57.345 0.058 0.000 1.334 89 W CB 1.593 31.042 29.460 -0.019 0.000 1.215 89 W HN 0.002 nan 8.180 nan 0.000 0.405 90 S N 0.413 116.308 115.700 0.326 0.000 2.607 90 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 90 S C 1.044 175.769 174.600 0.208 0.000 0.969 90 S CA 0.810 59.141 58.200 0.219 0.000 0.927 90 S CB -0.493 62.814 63.200 0.178 0.000 0.772 90 S HN 0.630 nan 8.310 nan 0.000 0.533 91 H N 0.063 119.212 119.070 0.131 0.000 2.528 91 H HA 0.487 5.043 4.556 -0.000 0.000 0.282 91 H C -0.042 175.286 175.328 -0.000 0.000 1.097 91 H CA -0.827 55.257 56.048 0.061 0.000 1.121 91 H CB -0.529 29.257 29.762 0.040 0.000 1.590 91 H HN 0.410 nan 8.280 nan 0.000 0.553 92 I N 2.447 122.844 120.570 -0.288 0.000 2.353 92 I HA 0.210 4.380 4.170 -0.000 0.000 0.293 92 I C 0.272 176.181 176.117 -0.346 0.000 0.992 92 I CA -0.746 60.301 61.300 -0.422 0.000 1.268 92 I CB 1.759 39.425 38.000 -0.557 0.000 1.387 92 I HN 0.195 nan 8.210 nan 0.000 0.478 93 S N 4.830 120.258 115.700 -0.454 0.000 2.536 93 S HA 0.701 5.171 4.470 -0.000 0.000 0.298 93 S C -1.531 172.778 174.600 -0.485 0.000 1.083 93 S CA -0.665 57.377 58.200 -0.263 0.000 0.995 93 S CB 1.385 64.564 63.200 -0.034 0.000 1.058 93 S HN 0.520 nan 8.310 nan 0.000 0.488 94 W N 0.501 121.802 121.300 0.003 0.000 2.844 94 W HA 0.764 5.424 4.660 -0.000 0.000 0.340 94 W C -0.424 176.084 176.519 -0.018 0.000 1.093 94 W CA -0.796 56.532 57.345 -0.029 0.000 1.212 94 W CB 2.318 31.765 29.460 -0.022 0.000 1.422 94 W HN 0.995 nan 8.180 nan 0.000 0.515 95 A N 1.332 124.242 122.820 0.149 0.000 2.381 95 A HA 0.793 5.113 4.320 -0.000 0.000 0.299 95 A C -0.860 176.761 177.584 0.061 0.000 1.049 95 A CA -0.816 51.279 52.037 0.096 0.000 0.715 95 A CB 0.936 19.959 19.000 0.039 0.000 1.222 95 A HN 0.934 nan 8.150 nan 0.000 0.428 96 A N 2.348 125.215 122.820 0.079 0.000 3.004 96 A HA 0.599 4.919 4.320 -0.000 0.000 0.286 96 A C 0.303 177.918 177.584 0.053 0.000 1.632 96 A CA 0.324 52.393 52.037 0.054 0.000 1.339 96 A CB -0.646 18.383 19.000 0.049 0.000 1.136 96 A HN 1.145 nan 8.150 nan 0.000 0.577 97 T N 0.269 114.842 114.554 0.032 0.000 2.916 97 T HA 0.319 4.669 4.350 -0.000 0.000 0.305 97 T C -1.195 173.525 174.700 0.033 0.000 1.119 97 T CA -0.605 61.530 62.100 0.058 0.000 1.008 97 T CB 1.249 70.192 68.868 0.123 0.000 1.129 97 T HN 0.491 nan 8.240 nan 0.000 0.480 98 D N 2.701 123.138 120.400 0.061 0.000 2.414 98 D HA 0.028 4.668 4.640 -0.000 0.000 0.242 98 D C 1.467 177.812 176.300 0.076 0.000 1.129 98 D CA -0.363 53.670 54.000 0.055 0.000 0.885 98 D CB 0.948 41.789 40.800 0.068 0.000 1.198 98 D HN 0.492 nan 8.370 nan 0.000 0.437 99 I N 4.373 124.973 120.570 0.050 0.000 2.300 99 I HA -0.281 3.889 4.170 -0.000 0.000 0.252 99 I C 1.889 178.084 176.117 0.129 0.000 1.119 99 I CA 1.477 62.830 61.300 0.089 0.000 1.384 99 I CB -0.087 37.940 38.000 0.044 0.000 1.062 99 I HN 0.545 nan 8.210 nan 0.000 0.426 100 L N -0.789 120.490 121.223 0.093 0.000 2.275 100 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 100 L C 1.868 178.794 176.870 0.094 0.000 1.119 100 L CA 0.951 55.841 54.840 0.083 0.000 0.790 100 L CB -0.435 41.663 42.059 0.064 0.000 0.919 100 L HN 0.280 nan 8.230 nan 0.000 0.443 101 Q N -1.391 118.482 119.800 0.121 0.000 2.217 101 Q HA 0.139 4.478 4.340 -0.000 0.000 0.217 101 Q C -0.272 175.836 176.000 0.180 0.000 0.844 101 Q CA -0.237 55.637 55.803 0.119 0.000 0.957 101 Q CB 0.529 29.327 28.738 0.100 0.000 1.127 101 Q HN 0.172 nan 8.270 nan 0.000 0.503 102 F N 0.968 120.940 119.950 0.036 0.000 2.472 102 F HA 0.393 4.920 4.527 -0.000 0.000 0.364 102 F C -0.348 175.481 175.800 0.049 0.000 1.090 102 F CA -0.423 57.603 58.000 0.044 0.000 1.188 102 F CB 0.716 39.741 39.000 0.042 0.000 1.105 102 F HN -0.286 nan 8.300 nan 0.000 0.536 103 S N 4.505 119.974 115.700 -0.386 0.000 2.552 103 S HA 0.546 5.016 4.470 -0.000 0.000 0.314 103 S C -0.417 173.854 174.600 -0.550 0.000 1.099 103 S CA -0.550 57.425 58.200 -0.374 0.000 1.070 103 S CB 1.563 64.674 63.200 -0.149 0.000 0.998 103 S HN 0.786 nan 8.310 nan 0.000 0.474 104 T N 1.137 115.385 114.554 -0.510 0.000 2.900 104 T HA 0.638 4.988 4.350 -0.000 0.000 0.303 104 T C 0.392 174.974 174.700 -0.198 0.000 1.142 104 T CA -0.197 61.690 62.100 -0.354 0.000 1.007 104 T CB 1.416 70.046 68.868 -0.397 0.000 1.156 104 T HN 0.513 nan 8.240 nan 0.000 0.490 105 A N 2.102 124.834 122.820 -0.146 0.000 2.238 105 A HA 0.330 4.649 4.320 -0.000 0.000 0.210 105 A C 0.783 178.271 177.584 -0.160 0.000 1.179 105 A CA 0.116 52.080 52.037 -0.123 0.000 0.827 105 A CB -0.087 18.859 19.000 -0.090 0.000 0.856 105 A HN 0.756 nan 8.150 nan 0.000 0.488 106 E N -0.021 120.047 120.200 -0.220 0.000 2.398 106 E HA 0.309 4.659 4.350 -0.000 0.000 0.263 106 E C -0.946 175.347 176.600 -0.512 0.000 1.046 106 E CA 0.200 56.357 56.400 -0.405 0.000 0.908 106 E CB 0.863 30.184 29.700 -0.631 0.000 0.963 106 E HN 0.355 nan 8.360 nan 0.000 0.431 107 L N 2.878 123.790 121.223 -0.518 0.000 2.329 107 L HA 0.421 4.760 4.340 -0.000 0.000 0.279 107 L C -0.619 175.938 176.870 -0.521 0.000 1.014 107 L CA -0.695 53.907 54.840 -0.396 0.000 0.814 107 L CB 0.725 42.679 42.059 -0.175 0.000 1.257 107 L HN 0.349 nan 8.230 nan 0.000 0.424 108 F N 0.869 120.836 119.950 0.028 0.000 2.469 108 F HA 0.248 4.775 4.527 -0.000 0.000 0.332 108 F C 1.063 176.886 175.800 0.038 0.000 1.103 108 F CA -0.883 57.140 58.000 0.038 0.000 0.979 108 F CB 1.304 40.336 39.000 0.053 0.000 1.137 108 F HN 0.541 nan 8.300 nan 0.000 0.463 109 D N 1.162 121.690 120.400 0.214 0.000 2.348 109 D HA 0.031 4.671 4.640 -0.000 0.000 0.211 109 D C 0.032 176.448 176.300 0.193 0.000 0.998 109 D CA 0.604 54.699 54.000 0.159 0.000 0.873 109 D CB 0.437 41.307 40.800 0.117 0.000 0.925 109 D HN 0.273 nan 8.370 nan 0.000 0.524 110 L N 0.462 121.808 121.223 0.205 0.000 2.438 110 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 110 L C -1.702 175.236 176.870 0.114 0.000 0.972 110 L CA -0.837 54.100 54.840 0.162 0.000 0.831 110 L CB 2.135 44.264 42.059 0.116 0.000 1.273 110 L HN -0.113 nan 8.230 nan 0.000 0.405 111 I N 5.598 126.226 120.570 0.096 0.000 2.436 111 I HA 0.484 4.654 4.170 -0.000 0.000 0.289 111 I C -0.923 175.213 176.117 0.033 0.000 1.010 111 I CA -0.945 60.364 61.300 0.015 0.000 1.098 111 I CB 2.101 40.124 38.000 0.037 0.000 1.266 111 I HN 0.252 nan 8.210 nan 0.000 0.434 112 V N 7.155 127.061 119.914 -0.013 0.000 2.357 112 V HA 0.385 4.505 4.120 -0.000 0.000 0.284 112 V C -0.178 175.881 176.094 -0.059 0.000 1.018 112 V CA -0.598 61.688 62.300 -0.024 0.000 0.841 112 V CB 1.708 33.523 31.823 -0.015 0.000 0.991 112 V HN 0.452 nan 8.190 nan 0.000 0.437 113 V N 3.651 123.550 119.914 -0.026 0.000 2.380 113 V HA 0.804 4.924 4.120 -0.000 0.000 0.272 113 V C 0.105 176.159 176.094 -0.067 0.000 1.011 113 V CA -0.477 61.821 62.300 -0.003 0.000 0.826 113 V CB 1.179 33.084 31.823 0.136 0.000 1.040 113 V HN 0.929 nan 8.190 nan 0.000 0.441 114 A N 2.787 125.495 122.820 -0.188 0.000 2.359 114 A HA 0.809 5.129 4.320 -0.000 0.000 0.303 114 A C 0.367 177.813 177.584 -0.230 0.000 1.066 114 A CA -0.423 51.447 52.037 -0.280 0.000 0.730 114 A CB 0.830 19.613 19.000 -0.362 0.000 1.211 114 A HN 0.761 nan 8.150 nan 0.000 0.439 115 E N 1.011 121.094 120.200 -0.195 0.000 2.297 115 E HA -0.181 4.169 4.350 -0.000 0.000 0.228 115 E C 0.330 176.680 176.600 -0.417 0.000 1.213 115 E CA 1.218 57.537 56.400 -0.135 0.000 0.712 115 E CB -1.888 27.788 29.700 -0.040 0.000 1.202 115 E HN 1.224 nan 8.360 nan 0.000 0.376 116 V N -1.359 118.303 119.914 -0.419 0.000 3.161 116 V HA 0.077 4.197 4.120 -0.000 0.000 0.228 116 V C 1.783 177.698 176.094 -0.299 0.000 1.415 116 V CA 0.621 62.747 62.300 -0.290 0.000 1.285 116 V CB 0.152 31.891 31.823 -0.140 0.000 1.100 116 V HN 0.333 nan 8.190 nan 0.000 0.478 117 L N 0.810 121.929 121.223 -0.174 0.000 2.079 117 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 117 L C 2.607 179.430 176.870 -0.078 0.000 1.081 117 L CA 2.556 57.370 54.840 -0.043 0.000 0.752 117 L CB -0.967 41.149 42.059 0.096 0.000 0.896 117 L HN 0.768 nan 8.230 nan 0.000 0.433 118 Y N -2.657 117.562 120.300 -0.135 0.000 2.569 118 Y HA -0.198 4.352 4.550 -0.000 0.000 0.293 118 Y C 1.847 177.470 175.900 -0.462 0.000 1.144 118 Y CA 0.489 58.421 58.100 -0.280 0.000 1.321 118 Y CB -1.321 36.939 38.460 -0.333 0.000 0.982 118 Y HN 0.047 nan 8.280 nan 0.000 0.558 119 Y N 0.965 121.058 120.300 -0.344 0.000 2.546 119 Y HA 0.198 4.748 4.550 -0.000 0.000 0.287 119 Y C 0.941 176.840 175.900 -0.001 0.000 1.158 119 Y CA -0.816 57.180 58.100 -0.174 0.000 1.307 119 Y CB -0.286 38.078 38.460 -0.160 0.000 1.036 119 Y HN 0.095 nan 8.280 nan 0.000 0.532 120 L N 0.371 121.663 121.223 0.116 0.000 2.467 120 L HA -0.012 4.328 4.340 -0.000 0.000 0.270 120 L C 1.841 178.796 176.870 0.143 0.000 1.205 120 L CA 0.196 55.106 54.840 0.117 0.000 0.828 120 L CB 0.635 42.739 42.059 0.076 0.000 1.101 120 L HN 0.145 nan 8.230 nan 0.000 0.479 121 E N 0.319 120.596 120.200 0.129 0.000 2.106 121 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 121 E C -0.340 176.329 176.600 0.114 0.000 0.984 121 E CA 1.401 57.880 56.400 0.131 0.000 0.806 121 E CB 0.385 30.147 29.700 0.103 0.000 0.750 121 E HN 0.840 nan 8.360 nan 0.000 0.458 122 D N -3.301 117.153 120.400 0.090 0.000 2.768 122 D HA 0.062 4.702 4.640 -0.000 0.000 0.327 122 D C 0.376 176.710 176.300 0.057 0.000 1.302 122 D CA -0.614 53.430 54.000 0.073 0.000 0.897 122 D CB 0.036 40.872 40.800 0.059 0.000 1.420 122 D HN -0.253 nan 8.370 nan 0.000 0.494 123 M N -0.167 119.459 119.600 0.043 0.000 2.419 123 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 123 M C 1.433 177.744 176.300 0.018 0.000 1.082 123 M CA 1.155 56.472 55.300 0.028 0.000 1.119 123 M CB -1.187 31.425 32.600 0.020 0.000 1.398 123 M HN 0.595 nan 8.290 nan 0.000 0.453 124 T N 0.585 115.152 114.554 0.021 0.000 2.777 124 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 124 T C 1.899 176.610 174.700 0.019 0.000 1.040 124 T CA 1.191 63.301 62.100 0.016 0.000 1.141 124 T CB -0.129 68.750 68.868 0.018 0.000 0.868 124 T HN 0.462 nan 8.240 nan 0.000 0.444 125 Q N 0.277 120.095 119.800 0.029 0.000 2.084 125 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 125 Q C 2.352 178.368 176.000 0.027 0.000 0.978 125 Q CA 1.104 56.927 55.803 0.033 0.000 0.844 125 Q CB -0.278 28.488 28.738 0.047 0.000 0.898 125 Q HN 0.457 nan 8.270 nan 0.000 0.426 126 M N 0.189 119.804 119.600 0.025 0.000 2.117 126 M HA -0.182 4.297 4.480 -0.000 0.000 0.262 126 M C 2.032 178.327 176.300 -0.009 0.000 1.065 126 M CA 1.502 56.810 55.300 0.014 0.000 1.114 126 M CB 0.082 32.692 32.600 0.017 0.000 1.361 126 M HN 0.055 nan 8.290 nan 0.000 0.408 127 R N -1.194 119.300 120.500 -0.011 0.000 2.092 127 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 127 R C 2.019 178.307 176.300 -0.019 0.000 1.119 127 R CA 1.875 57.960 56.100 -0.026 0.000 0.970 127 R CB -0.539 29.748 30.300 -0.022 0.000 0.864 127 R HN 0.368 nan 8.270 nan 0.000 0.440 128 T N 0.785 115.337 114.554 -0.003 0.000 2.746 128 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 128 T C 1.916 176.620 174.700 0.008 0.000 1.039 128 T CA 1.474 63.576 62.100 0.004 0.000 1.142 128 T CB -0.248 68.629 68.868 0.015 0.000 0.866 128 T HN 0.375 nan 8.240 nan 0.000 0.444 129 A N 1.067 123.895 122.820 0.012 0.000 1.902 129 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 129 A C 2.288 179.873 177.584 0.002 0.000 1.181 129 A CA 1.184 53.233 52.037 0.020 0.000 0.623 129 A CB -0.761 18.253 19.000 0.024 0.000 0.818 129 A HN 0.528 nan 8.150 nan 0.000 0.443 130 I N -0.112 120.441 120.570 -0.030 0.000 2.286 130 I HA -0.228 3.941 4.170 -0.000 0.000 0.248 130 I C 1.740 177.826 176.117 -0.053 0.000 1.115 130 I CA 1.359 62.620 61.300 -0.065 0.000 1.392 130 I CB -0.459 37.470 38.000 -0.118 0.000 1.065 130 I HN 0.233 nan 8.210 nan 0.000 0.418 131 D N 0.884 121.261 120.400 -0.038 0.000 2.144 131 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 131 D C 1.909 178.204 176.300 -0.008 0.000 0.984 131 D CA 1.089 55.073 54.000 -0.028 0.000 0.834 131 D CB -0.395 40.392 40.800 -0.021 0.000 0.955 131 D HN 0.299 nan 8.370 nan 0.000 0.465 132 N N 0.131 118.837 118.700 0.009 0.000 2.142 132 N HA -0.050 4.689 4.740 -0.000 0.000 0.186 132 N C 1.956 177.499 175.510 0.054 0.000 1.023 132 N CA 0.625 53.694 53.050 0.032 0.000 0.852 132 N CB -0.277 38.242 38.487 0.053 0.000 0.998 132 N HN 0.271 nan 8.380 nan 0.000 0.424 133 M N 0.180 119.811 119.600 0.051 0.000 2.108 133 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 133 M C 2.038 178.368 176.300 0.049 0.000 1.066 133 M CA 1.101 56.439 55.300 0.063 0.000 1.107 133 M CB -0.255 32.361 32.600 0.027 0.000 1.356 133 M HN -0.089 nan 8.290 nan 0.000 0.406 134 V N 0.390 120.307 119.914 0.005 0.000 2.358 134 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 134 V C 2.149 178.249 176.094 0.011 0.000 1.047 134 V CA 1.749 64.043 62.300 -0.009 0.000 1.035 134 V CB -0.584 31.211 31.823 -0.047 0.000 0.658 134 V HN 0.435 nan 8.190 nan 0.000 0.452 135 K N -0.630 119.777 120.400 0.012 0.000 2.209 135 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 135 K C 1.880 178.496 176.600 0.026 0.000 1.048 135 K CA 1.269 57.561 56.287 0.009 0.000 0.940 135 K CB -0.134 32.365 32.500 -0.002 0.000 0.729 135 K HN 0.425 nan 8.250 nan 0.000 0.451 136 M N 0.434 120.081 119.600 0.079 0.000 2.495 136 M HA 0.040 4.519 4.480 -0.000 0.000 0.237 136 M C -0.145 176.261 176.300 0.177 0.000 1.131 136 M CA -0.113 55.273 55.300 0.143 0.000 1.032 136 M CB 0.321 33.115 32.600 0.324 0.000 1.513 136 M HN 0.004 nan 8.290 nan 0.000 0.488 137 L N 1.582 122.878 121.223 0.121 0.000 2.313 137 L HA 0.402 4.742 4.340 -0.000 0.000 0.282 137 L C 0.424 177.321 176.870 0.044 0.000 1.092 137 L CA -0.293 54.611 54.840 0.107 0.000 0.831 137 L CB 0.422 42.523 42.059 0.070 0.000 1.159 137 L HN 0.110 nan 8.230 nan 0.000 0.442 138 A N 7.896 130.739 122.820 0.039 0.000 2.406 138 A HA 0.461 4.781 4.320 -0.000 0.000 0.243 138 A C -2.266 175.311 177.584 -0.011 0.000 1.082 138 A CA -0.999 51.036 52.037 -0.003 0.000 0.786 138 A CB -0.748 18.249 19.000 -0.004 0.000 1.029 138 A HN 0.653 nan 8.150 nan 0.000 0.495 139 P HA 0.143 nan 4.420 nan 0.000 0.265 139 P C 0.912 178.190 177.300 -0.037 0.000 1.193 139 P CA 1.591 64.674 63.100 -0.028 0.000 0.765 139 P CB 0.612 32.299 31.700 -0.023 0.000 0.823 140 G N 1.977 110.739 108.800 -0.064 0.000 2.212 140 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.266 140 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.266 140 G C 0.617 175.401 174.900 -0.192 0.000 0.978 140 G CA 0.090 45.130 45.100 -0.098 0.000 0.632 140 G HN 0.902 nan 8.290 nan 0.000 0.537 141 G N -0.725 107.998 108.800 -0.127 0.000 2.636 141 G HA2 0.514 4.474 3.960 -0.000 0.000 0.246 141 G HA3 0.514 4.474 3.960 -0.000 0.000 0.246 141 G C -0.446 174.302 174.900 -0.252 0.000 1.216 141 G CA 0.001 45.049 45.100 -0.087 0.000 0.854 141 G HN 0.602 nan 8.290 nan 0.000 0.572 142 H N -1.166 117.956 119.070 0.087 0.000 2.572 142 H HA 0.517 5.073 4.556 -0.000 0.000 0.359 142 H C -0.475 174.926 175.328 0.122 0.000 1.134 142 H CA -0.646 55.464 56.048 0.102 0.000 1.187 142 H CB 2.227 32.034 29.762 0.075 0.000 1.597 142 H HN 0.434 nan 8.280 nan 0.000 0.524 143 L N 3.238 124.626 121.223 0.275 0.000 2.313 143 L HA 0.559 4.899 4.340 -0.000 0.000 0.283 143 L C -1.236 175.826 176.870 0.320 0.000 1.013 143 L CA -0.936 54.053 54.840 0.247 0.000 0.816 143 L CB 0.853 43.024 42.059 0.186 0.000 1.236 143 L HN 0.431 nan 8.230 nan 0.000 0.419 144 V N 5.740 125.789 119.914 0.224 0.000 2.328 144 V HA 0.349 4.469 4.120 -0.000 0.000 0.278 144 V C -0.486 175.727 176.094 0.199 0.000 1.021 144 V CA -0.384 62.025 62.300 0.183 0.000 0.838 144 V CB 1.080 32.945 31.823 0.071 0.000 0.999 144 V HN 0.568 nan 8.190 nan 0.000 0.447 145 F N 3.852 123.871 119.950 0.116 0.000 2.508 145 F HA 0.911 5.438 4.527 -0.000 0.000 0.325 145 F C 0.316 176.140 175.800 0.040 0.000 1.090 145 F CA -0.472 57.577 58.000 0.081 0.000 0.945 145 F CB 2.054 41.153 39.000 0.166 0.000 1.156 145 F HN 0.555 nan 8.300 nan 0.000 0.463 146 G N 2.389 110.617 108.800 -0.953 0.000 2.682 146 G HA2 0.557 4.517 3.960 -0.000 0.000 0.300 146 G HA3 0.557 4.517 3.960 -0.000 0.000 0.300 146 G C -1.934 172.425 174.900 -0.902 0.000 1.391 146 G CA -0.752 43.878 45.100 -0.784 0.000 0.990 146 G HN 0.864 nan 8.290 nan 0.000 0.501 147 S N -0.409 114.964 115.700 -0.545 0.000 2.558 147 S HA 0.691 5.161 4.470 -0.000 0.000 0.277 147 S C 0.150 174.712 174.600 -0.064 0.000 1.143 147 S CA 0.157 58.232 58.200 -0.209 0.000 0.865 147 S CB 1.148 64.269 63.200 -0.132 0.000 1.102 147 S HN 2.045 nan 8.310 nan 0.000 0.454 148 A N 3.465 126.273 122.820 -0.020 0.000 2.586 148 A HA 0.322 4.642 4.320 -0.000 0.000 0.231 148 A C 0.625 178.099 177.584 -0.183 0.000 1.055 148 A CA 0.479 52.427 52.037 -0.148 0.000 0.756 148 A CB -0.089 18.685 19.000 -0.376 0.000 0.988 148 A HN 0.841 nan 8.150 nan 0.000 0.509 149 R N 0.786 121.171 120.500 -0.192 0.000 2.774 149 R HA 0.064 4.404 4.340 -0.000 0.000 0.269 149 R C 0.320 176.505 176.300 -0.191 0.000 1.068 149 R CA -0.376 55.641 56.100 -0.138 0.000 1.180 149 R CB 0.220 30.450 30.300 -0.116 0.000 1.077 149 R HN 0.796 nan 8.270 nan 0.000 0.513 150 D N 1.241 121.577 120.400 -0.107 0.000 2.126 150 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 150 D C 1.706 177.914 176.300 -0.154 0.000 1.001 150 D CA 2.253 56.194 54.000 -0.098 0.000 0.841 150 D CB -0.311 40.461 40.800 -0.047 0.000 0.949 150 D HN 0.658 nan 8.370 nan 0.000 0.446 151 A N 0.112 122.837 122.820 -0.158 0.000 1.930 151 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 151 A C 2.374 179.794 177.584 -0.273 0.000 1.175 151 A CA 1.982 53.918 52.037 -0.168 0.000 0.627 151 A CB -0.785 18.139 19.000 -0.127 0.000 0.815 151 A HN 0.220 nan 8.150 nan 0.000 0.443 152 T N -0.422 113.891 114.554 -0.403 0.000 2.652 152 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 152 T C 1.909 176.000 174.700 -1.014 0.000 1.039 152 T CA 1.771 63.421 62.100 -0.750 0.000 1.153 152 T CB -0.724 67.635 68.868 -0.848 0.000 0.863 152 T HN 0.594 nan 8.240 nan 0.000 0.428 153 C N 1.246 120.111 119.300 -0.726 0.000 2.422 153 C HA -0.002 4.457 4.460 -0.000 0.000 0.279 153 C C 2.839 177.740 174.990 -0.149 0.000 1.305 153 C CA 0.371 59.132 59.018 -0.428 0.000 1.757 153 C CB -1.094 26.478 27.740 -0.279 0.000 1.962 153 C HN 0.515 nan 8.230 nan 0.000 0.499 154 R N 0.415 120.815 120.500 -0.167 0.000 2.090 154 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 154 R C 2.453 178.713 176.300 -0.067 0.000 1.110 154 R CA 0.811 56.868 56.100 -0.071 0.000 0.973 154 R CB -0.253 30.012 30.300 -0.058 0.000 0.869 154 R HN 0.578 nan 8.270 nan 0.000 0.440 155 R N -0.266 120.156 120.500 -0.130 0.000 2.127 155 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 155 R C 1.422 177.793 176.300 0.118 0.000 1.134 155 R CA 1.096 57.170 56.100 -0.044 0.000 0.975 155 R CB -0.089 30.157 30.300 -0.091 0.000 0.865 155 R HN 0.292 nan 8.270 nan 0.000 0.447 156 W N -0.167 121.073 121.300 -0.100 0.000 3.077 156 W HA 0.185 4.844 4.660 -0.000 0.000 0.245 156 W C 1.207 177.520 176.519 -0.343 0.000 1.316 156 W CA 0.932 58.182 57.345 -0.158 0.000 1.537 156 W CB -0.514 28.891 29.460 -0.092 0.000 1.131 156 W HN 0.393 nan 8.180 nan 0.000 0.695 157 G N -0.696 108.070 108.800 -0.058 0.000 2.157 157 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 157 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 157 G C 0.239 175.063 174.900 -0.127 0.000 0.982 157 G CA 0.105 45.134 45.100 -0.118 0.000 0.650 157 G HN 0.347 nan 8.290 nan 0.000 0.527 158 H N -0.936 118.219 119.070 0.141 0.000 2.517 158 H HA 0.555 5.110 4.556 -0.000 0.000 0.346 158 H C 1.539 176.914 175.328 0.079 0.000 1.222 158 H CA 0.035 56.165 56.048 0.137 0.000 1.314 158 H CB 1.658 31.530 29.762 0.183 0.000 1.609 158 H HN -0.037 nan 8.280 nan 0.000 0.571 159 V N -0.101 119.951 119.914 0.230 0.000 2.346 159 V HA 0.098 4.218 4.120 -0.000 0.000 0.244 159 V C 1.089 177.237 176.094 0.090 0.000 1.037 159 V CA 1.736 64.111 62.300 0.125 0.000 1.029 159 V CB -0.314 31.573 31.823 0.108 0.000 0.663 159 V HN 0.862 nan 8.190 nan 0.000 0.454 160 A N -1.703 121.180 122.820 0.105 0.000 2.599 160 A HA 0.818 5.137 4.320 -0.000 0.000 0.290 160 A C -0.292 177.341 177.584 0.081 0.000 1.101 160 A CA 0.100 52.176 52.037 0.065 0.000 0.674 160 A CB 1.158 20.188 19.000 0.050 0.000 1.277 160 A HN 0.383 nan 8.150 nan 0.000 0.419 161 G N -1.806 107.027 108.800 0.055 0.000 3.222 161 G HA2 0.666 4.626 3.960 -0.000 0.000 0.263 161 G HA3 0.666 4.626 3.960 -0.000 0.000 0.263 161 G C 0.974 175.976 174.900 0.170 0.000 1.312 161 G CA 0.396 45.538 45.100 0.069 0.000 0.934 161 G HN 1.755 nan 8.290 nan 0.000 0.577 162 A N -0.336 122.609 122.820 0.208 0.000 1.915 162 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 162 A C 2.055 179.790 177.584 0.252 0.000 1.198 162 A CA 2.721 54.980 52.037 0.370 0.000 0.647 162 A CB -0.736 18.390 19.000 0.210 0.000 0.825 162 A HN 0.641 nan 8.150 nan 0.000 0.456 163 E N -0.836 119.436 120.200 0.120 0.000 2.077 163 E HA -0.119 4.230 4.350 -0.000 0.000 0.193 163 E C 2.303 178.929 176.600 0.044 0.000 0.989 163 E CA 1.834 58.280 56.400 0.077 0.000 0.800 163 E CB -0.597 29.126 29.700 0.038 0.000 0.746 163 E HN 0.832 nan 8.360 nan 0.000 0.452 164 T N -1.099 113.471 114.554 0.027 0.000 2.821 164 T HA -0.101 4.248 4.350 -0.000 0.000 0.267 164 T C 1.993 176.659 174.700 -0.057 0.000 1.046 164 T CA 1.189 63.285 62.100 -0.006 0.000 1.139 164 T CB -0.462 68.406 68.868 -0.001 0.000 0.871 164 T HN 0.007 nan 8.240 nan 0.000 0.454 165 V N 1.260 121.120 119.914 -0.089 0.000 2.379 165 V HA 0.001 4.121 4.120 -0.000 0.000 0.245 165 V C 2.723 178.589 176.094 -0.380 0.000 1.044 165 V CA 1.480 63.603 62.300 -0.295 0.000 1.036 165 V CB -0.637 30.884 31.823 -0.503 0.000 0.664 165 V HN 0.489 nan 8.190 nan 0.000 0.453 166 I N 0.282 120.715 120.570 -0.229 0.000 2.151 166 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 166 I C 2.592 178.680 176.117 -0.048 0.000 1.080 166 I CA 2.102 63.372 61.300 -0.049 0.000 1.339 166 I CB -0.739 37.375 38.000 0.190 0.000 1.039 166 I HN 0.330 nan 8.210 nan 0.000 0.409 167 T N 1.180 115.714 114.554 -0.034 0.000 2.665 167 T HA -0.201 4.148 4.350 -0.000 0.000 0.268 167 T C 1.849 176.504 174.700 -0.076 0.000 1.035 167 T CA 1.695 63.778 62.100 -0.028 0.000 1.151 167 T CB -0.371 68.485 68.868 -0.020 0.000 0.862 167 T HN 0.260 nan 8.240 nan 0.000 0.438 168 I N 0.543 121.037 120.570 -0.128 0.000 2.179 168 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 168 I C 2.302 178.284 176.117 -0.224 0.000 1.088 168 I CA 1.172 62.380 61.300 -0.153 0.000 1.357 168 I CB -0.440 37.465 38.000 -0.158 0.000 1.051 168 I HN 0.170 nan 8.210 nan 0.000 0.409 169 L N 0.079 121.077 121.223 -0.374 0.000 2.127 169 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 169 L C 2.517 179.117 176.870 -0.451 0.000 1.089 169 L CA 1.480 55.961 54.840 -0.599 0.000 0.757 169 L CB -0.881 40.452 42.059 -1.209 0.000 0.899 169 L HN 0.299 nan 8.230 nan 0.000 0.434 170 T N -1.136 113.297 114.554 -0.202 0.000 2.904 170 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 170 T C 1.672 176.364 174.700 -0.013 0.000 1.059 170 T CA 0.963 63.074 62.100 0.018 0.000 1.137 170 T CB -0.076 68.856 68.868 0.106 0.000 0.879 170 T HN 0.393 nan 8.240 nan 0.000 0.467 171 E N 1.172 121.339 120.200 -0.055 0.000 2.085 171 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 171 E C 2.347 178.919 176.600 -0.046 0.000 0.994 171 E CA 1.283 57.657 56.400 -0.043 0.000 0.801 171 E CB -0.125 29.543 29.700 -0.054 0.000 0.743 171 E HN 0.496 nan 8.360 nan 0.000 0.453 172 A N -0.044 122.727 122.820 -0.081 0.000 1.956 172 A HA 0.193 4.512 4.320 -0.000 0.000 0.212 172 A C 0.988 178.540 177.584 -0.053 0.000 1.188 172 A CA 0.361 52.353 52.037 -0.075 0.000 0.675 172 A CB 0.276 19.209 19.000 -0.111 0.000 0.845 172 A HN 0.030 nan 8.150 nan 0.000 0.455 173 L N -1.547 119.645 121.223 -0.052 0.000 2.257 173 L HA 0.435 4.775 4.340 -0.000 0.000 0.257 173 L C -0.684 176.273 176.870 0.144 0.000 1.033 173 L CA -0.916 53.942 54.840 0.029 0.000 0.835 173 L CB 2.147 44.213 42.059 0.011 0.000 1.398 173 L HN -0.131 nan 8.230 nan 0.000 0.429 174 T N 0.386 115.048 114.554 0.179 0.000 2.738 174 T HA 0.151 4.501 4.350 -0.000 0.000 0.298 174 T C -0.237 174.589 174.700 0.209 0.000 0.962 174 T CA -0.343 61.852 62.100 0.158 0.000 0.972 174 T CB 0.739 69.653 68.868 0.077 0.000 0.928 174 T HN 0.477 nan 8.240 nan 0.000 0.474 175 E N 3.027 123.326 120.200 0.164 0.000 2.344 175 E HA 0.155 4.505 4.350 -0.000 0.000 0.270 175 E C 0.109 176.623 176.600 -0.144 0.000 1.021 175 E CA -0.294 55.989 56.400 -0.195 0.000 0.887 175 E CB 0.622 30.200 29.700 -0.202 0.000 0.997 175 E HN 0.344 nan 8.360 nan 0.000 0.429 176 V N 3.938 123.733 119.914 -0.199 0.000 3.212 176 V HA 0.166 4.286 4.120 -0.000 0.000 0.244 176 V C 0.338 176.368 176.094 -0.108 0.000 1.151 176 V CA 0.625 62.872 62.300 -0.087 0.000 1.119 176 V CB 0.301 32.126 31.823 0.004 0.000 0.838 176 V HN 0.753 nan 8.190 nan 0.000 0.470 177 E N -0.031 120.065 120.200 -0.172 0.000 2.375 177 E HA 0.534 4.883 4.350 -0.000 0.000 0.280 177 E C -1.107 175.399 176.600 -0.157 0.000 0.972 177 E CA -0.758 55.565 56.400 -0.128 0.000 0.782 177 E CB 2.391 32.033 29.700 -0.096 0.000 1.229 177 E HN 0.404 nan 8.360 nan 0.000 0.439 178 R N 0.584 121.024 120.500 -0.099 0.000 2.808 178 R HA 0.808 5.148 4.340 -0.000 0.000 0.272 178 R C -1.672 174.605 176.300 -0.039 0.000 0.995 178 R CA -0.723 55.335 56.100 -0.071 0.000 0.917 178 R CB 1.768 32.038 30.300 -0.049 0.000 1.217 178 R HN 0.156 nan 8.270 nan 0.000 0.471 179 V N 0.986 120.886 119.914 -0.024 0.000 2.851 179 V HA 0.368 4.488 4.120 -0.000 0.000 0.307 179 V C -1.048 175.044 176.094 -0.004 0.000 1.129 179 V CA -0.827 61.462 62.300 -0.018 0.000 0.932 179 V CB 1.807 33.614 31.823 -0.028 0.000 1.024 179 V HN 0.808 nan 8.190 nan 0.000 0.426 180 Q N 1.894 121.698 119.800 0.005 0.000 2.322 180 Q HA 0.583 4.923 4.340 -0.000 0.000 0.265 180 Q C -1.303 174.718 176.000 0.034 0.000 0.985 180 Q CA -0.341 55.475 55.803 0.021 0.000 0.849 180 Q CB 1.881 30.632 28.738 0.022 0.000 1.274 180 Q HN 0.906 nan 8.270 nan 0.000 0.449 181 C N 4.731 124.067 119.300 0.060 0.000 2.298 181 C HA 0.522 4.982 4.460 -0.000 0.000 0.323 181 C C -0.764 174.383 174.990 0.261 0.000 1.284 181 C CA -0.153 58.925 59.018 0.100 0.000 1.577 181 C CB 0.823 28.564 27.740 0.002 0.000 2.249 181 C HN 0.879 nan 8.230 nan 0.000 0.497 182 Q N 3.338 123.283 119.800 0.241 0.000 2.365 182 Q HA 0.598 4.938 4.340 -0.000 0.000 0.269 182 Q C 0.262 176.397 176.000 0.225 0.000 1.061 182 Q CA -0.393 55.531 55.803 0.201 0.000 0.816 182 Q CB 2.405 31.187 28.738 0.073 0.000 1.325 182 Q HN 0.942 nan 8.270 nan 0.000 0.446 183 G N 0.172 108.978 108.800 0.011 0.000 3.341 183 G HA2 0.077 4.037 3.960 -0.000 0.000 0.177 183 G HA3 0.077 4.037 3.960 -0.000 0.000 0.177 183 G C 0.082 174.940 174.900 -0.070 0.000 1.236 183 G CA -0.037 45.049 45.100 -0.022 0.000 0.888 183 G HN 0.451 nan 8.290 nan 0.000 0.644 184 Q N -0.008 119.729 119.800 -0.106 0.000 2.198 184 Q HA 0.263 4.603 4.340 -0.000 0.000 0.209 184 Q C 0.307 176.265 176.000 -0.070 0.000 0.848 184 Q CA 0.117 55.887 55.803 -0.055 0.000 0.974 184 Q CB 0.827 29.552 28.738 -0.021 0.000 1.115 184 Q HN 0.531 nan 8.270 nan 0.000 0.494 185 S N -2.805 112.826 115.700 -0.115 0.000 2.615 185 S HA 0.628 5.098 4.470 -0.000 0.000 0.269 185 S C 0.689 175.226 174.600 -0.105 0.000 1.161 185 S CA -0.262 57.887 58.200 -0.085 0.000 0.817 185 S CB 0.946 64.112 63.200 -0.056 0.000 1.131 185 S HN -0.033 nan 8.310 nan 0.000 0.467 186 A N 0.808 123.584 122.820 -0.073 0.000 1.958 186 A HA -0.139 4.181 4.320 -0.000 0.000 0.221 186 A C 1.461 178.977 177.584 -0.113 0.000 1.178 186 A CA 2.421 54.407 52.037 -0.085 0.000 0.642 186 A CB -1.355 17.606 19.000 -0.066 0.000 0.816 186 A HN 0.829 nan 8.150 nan 0.000 0.453 187 D N -0.036 120.327 120.400 -0.063 0.000 2.348 187 D HA 0.001 4.641 4.640 -0.000 0.000 0.216 187 D C 0.240 176.487 176.300 -0.089 0.000 0.970 187 D CA 0.631 54.639 54.000 0.013 0.000 0.889 187 D CB -0.040 40.917 40.800 0.261 0.000 0.912 187 D HN 0.647 nan 8.370 nan 0.000 0.524 188 E N 0.872 120.877 120.200 -0.326 0.000 2.400 188 E HA 0.199 4.549 4.350 -0.000 0.000 0.232 188 E C -0.851 175.451 176.600 -0.496 0.000 0.988 188 E CA -0.221 55.656 56.400 -0.872 0.000 0.823 188 E CB 0.712 29.559 29.700 -1.422 0.000 1.246 188 E HN -0.110 nan 8.360 nan 0.000 0.441 189 D N 2.369 122.678 120.400 -0.152 0.000 2.411 189 D HA 0.083 4.723 4.640 -0.000 0.000 0.239 189 D C -1.607 174.729 176.300 0.060 0.000 1.307 189 D CA -0.371 53.623 54.000 -0.010 0.000 0.930 189 D CB 0.399 41.155 40.800 -0.074 0.000 1.395 189 D HN 0.319 nan 8.370 nan 0.000 0.536 190 C N 3.780 123.191 119.300 0.184 0.000 2.341 190 C HA 0.787 5.246 4.460 -0.000 0.000 0.338 190 C C -0.746 174.272 174.990 0.046 0.000 1.257 190 C CA -0.633 58.458 59.018 0.122 0.000 1.883 190 C CB 0.189 28.032 27.740 0.171 0.000 2.334 190 C HN 0.571 nan 8.230 nan 0.000 0.524 191 L N 6.016 127.242 121.223 0.006 0.000 2.307 191 L HA 0.781 5.121 4.340 -0.000 0.000 0.284 191 L C -0.835 176.020 176.870 -0.024 0.000 1.023 191 L CA -0.036 54.813 54.840 0.014 0.000 0.810 191 L CB 1.356 43.450 42.059 0.059 0.000 1.231 191 L HN 0.655 nan 8.230 nan 0.000 0.423 192 L N 4.541 125.754 121.223 -0.017 0.000 2.354 192 L HA 0.972 5.312 4.340 -0.000 0.000 0.269 192 L C -0.445 176.444 176.870 0.032 0.000 1.005 192 L CA -0.379 54.439 54.840 -0.037 0.000 0.819 192 L CB 1.875 43.887 42.059 -0.079 0.000 1.311 192 L HN 0.698 nan 8.230 nan 0.000 0.423 193 A N 1.927 124.810 122.820 0.104 0.000 2.515 193 A HA 0.855 5.175 4.320 -0.000 0.000 0.298 193 A C -1.176 176.355 177.584 -0.088 0.000 1.059 193 A CA -0.670 51.341 52.037 -0.043 0.000 0.698 193 A CB 1.786 20.753 19.000 -0.055 0.000 1.289 193 A HN 0.666 nan 8.150 nan 0.000 0.404 194 R N 1.301 121.629 120.500 -0.287 0.000 2.445 194 R HA 0.730 5.069 4.340 -0.000 0.000 0.308 194 R C -1.878 174.196 176.300 -0.377 0.000 0.961 194 R CA -0.340 55.677 56.100 -0.138 0.000 0.862 194 R CB 0.790 31.052 30.300 -0.063 0.000 1.144 194 R HN 0.569 nan 8.270 nan 0.000 0.447 195 F N 2.042 122.068 119.950 0.127 0.000 2.546 195 F HA 0.512 5.039 4.527 -0.000 0.000 0.320 195 F C 0.305 176.157 175.800 0.088 0.000 1.076 195 F CA -0.876 57.179 58.000 0.091 0.000 0.928 195 F CB 1.871 40.897 39.000 0.043 0.000 1.189 195 F HN 0.285 nan 8.300 nan 0.000 0.465 196 R N 1.730 122.335 120.500 0.175 0.000 2.460 196 R HA 0.339 4.679 4.340 -0.000 0.000 0.303 196 R C -0.816 175.461 176.300 -0.038 0.000 0.968 196 R CA -0.823 55.227 56.100 -0.083 0.000 0.889 196 R CB 1.006 31.251 30.300 -0.093 0.000 1.123 196 R HN 0.647 nan 8.270 nan 0.000 0.455 197 N N 5.067 123.702 118.700 -0.108 0.000 2.405 197 N HA 0.101 4.841 4.740 -0.000 0.000 0.260 197 N C -1.899 173.579 175.510 -0.053 0.000 1.152 197 N CA -1.992 51.026 53.050 -0.054 0.000 0.948 197 N CB 1.373 39.830 38.487 -0.050 0.000 1.111 197 N HN 0.393 nan 8.380 nan 0.000 0.485 198 P HA -0.029 nan 4.420 nan 0.000 0.233 198 P C -0.025 177.263 177.300 -0.019 0.000 1.167 198 P CA 0.414 63.504 63.100 -0.018 0.000 0.770 198 P CB 0.233 31.930 31.700 -0.004 0.000 0.837 199 E N 0.617 120.804 120.200 -0.021 0.000 2.414 199 E HA -0.010 4.340 4.350 -0.000 0.000 0.263 199 E C 1.052 177.639 176.600 -0.021 0.000 1.000 199 E CA 0.459 56.847 56.400 -0.020 0.000 0.914 199 E CB 0.329 30.017 29.700 -0.020 0.000 0.948 199 E HN -0.016 nan 8.360 nan 0.000 0.444 200 R N 1.603 122.093 120.500 -0.017 0.000 2.254 200 R HA 0.210 4.549 4.340 -0.000 0.000 0.193 200 R C 0.043 176.333 176.300 -0.016 0.000 0.929 200 R CA 0.007 56.098 56.100 -0.016 0.000 1.038 200 R CB 0.504 30.797 30.300 -0.012 0.000 1.009 200 R HN 0.336 nan 8.270 nan 0.000 0.512 201 S N 0.718 116.407 115.700 -0.017 0.000 2.565 201 S HA 0.154 4.624 4.470 -0.000 0.000 0.276 201 S C 0.087 174.674 174.600 -0.023 0.000 1.326 201 S CA -0.313 57.875 58.200 -0.019 0.000 1.045 201 S CB 1.792 64.981 63.200 -0.018 0.000 0.918 201 S HN 0.003 nan 8.310 nan 0.000 0.505 202 S N 2.601 118.286 115.700 -0.025 0.000 2.955 202 S HA 0.304 4.774 4.470 -0.000 0.000 0.294 202 S C -0.040 174.539 174.600 -0.035 0.000 1.198 202 S CA -0.427 57.753 58.200 -0.033 0.000 1.008 202 S CB -0.630 62.549 63.200 -0.036 0.000 1.279 202 S HN 0.487 nan 8.310 nan 0.000 0.508 203 I N 4.046 124.595 120.570 -0.035 0.000 2.306 203 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 203 I C 0.418 176.509 176.117 -0.043 0.000 1.036 203 I CA -0.480 60.799 61.300 -0.034 0.000 1.221 203 I CB 0.657 38.640 38.000 -0.028 0.000 1.385 203 I HN 0.223 nan 8.210 nan 0.000 0.472 204 R N 6.243 126.712 120.500 -0.050 0.000 2.357 204 R HA 0.452 4.792 4.340 -0.000 0.000 0.296 204 R C -2.119 174.145 176.300 -0.059 0.000 1.052 204 R CA -1.436 54.625 56.100 -0.065 0.000 0.988 204 R CB 0.415 30.673 30.300 -0.070 0.000 1.025 204 R HN 0.345 nan 8.270 nan 0.000 0.469 205 P HA 0.000 nan 4.420 nan 0.000 0.216 205 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 205 P CB 0.000 31.662 31.700 -0.064 0.000 0.726