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 1tcr_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSVTQPDARV TVSEGASLQL RcKYSYSATP YLFWYVQYPR QGLQLLLKYY DATA SEQUENCE SGDPVVQGVN GFEAEFSKSN SSFHLRKASV HWSDSAVYFc AVSXXXXXGF DATA SEQUENCE ASALTFGSGT KVIVLPYIQN PEPAVYALKX XDPRSQDSTL CLFTDFDSQI DATA SEQUENCE NVPKTMESGT FITDATVLDM KAMDSKSNGA IAWSNQTSFT CQDIFKETXX DATA SEQUENCE XXNATYPSSD VPC 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.083 176.000 0.139 0.000 1.003 1 Q CA 0.000 55.928 55.803 0.209 0.000 1.022 1 Q CB 0.000 28.912 28.738 0.289 0.000 1.108 2 S N -0.043 115.746 115.700 0.148 0.000 2.570 2 S HA 0.644 5.110 4.470 -0.008 0.000 0.286 2 S C -1.776 172.914 174.600 0.150 0.000 1.143 2 S CA -0.280 57.996 58.200 0.126 0.000 0.921 2 S CB 1.661 64.937 63.200 0.126 0.000 1.108 2 S HN 0.015 nan 8.310 nan 0.000 0.456 3 V N 3.449 123.434 119.914 0.118 0.000 2.841 3 V HA 0.743 4.858 4.120 -0.008 0.000 0.310 3 V C -0.654 175.511 176.094 0.118 0.000 1.090 3 V CA -0.484 61.895 62.300 0.132 0.000 0.930 3 V CB 2.520 34.390 31.823 0.078 0.000 1.014 3 V HN 0.928 nan 8.190 nan 0.000 0.425 4 T N 4.129 118.758 114.554 0.125 0.000 2.890 4 T HA 0.427 4.772 4.350 -0.008 0.000 0.295 4 T C -0.794 173.978 174.700 0.121 0.000 0.993 4 T CA -0.497 61.669 62.100 0.110 0.000 0.979 4 T CB 1.206 70.129 68.868 0.093 0.000 0.967 4 T HN 0.645 nan 8.240 nan 0.000 0.441 5 Q N 3.656 123.524 119.800 0.113 0.000 2.425 5 Q HA 0.244 4.579 4.340 -0.008 0.000 0.254 5 Q C -1.472 174.582 176.000 0.090 0.000 1.032 5 Q CA -2.137 53.739 55.803 0.121 0.000 0.798 5 Q CB 1.826 30.642 28.738 0.129 0.000 1.210 5 Q HN 0.418 nan 8.270 nan 0.000 0.491 6 P HA -0.144 nan 4.420 nan 0.000 0.220 6 P C -0.442 176.883 177.300 0.042 0.000 1.148 6 P CA 1.116 64.248 63.100 0.053 0.000 0.803 6 P CB 0.482 32.207 31.700 0.042 0.000 0.782 7 D N -0.405 120.022 120.400 0.044 0.000 2.344 7 D HA 0.345 4.980 4.640 -0.008 0.000 0.239 7 D C 0.652 176.975 176.300 0.039 0.000 1.064 7 D CA -0.391 53.629 54.000 0.034 0.000 0.829 7 D CB 2.195 43.007 40.800 0.021 0.000 1.129 7 D HN -0.041 nan 8.370 nan 0.000 0.506 8 A N 3.252 126.091 122.820 0.031 0.000 2.072 8 A HA 0.001 4.317 4.320 -0.008 0.000 0.216 8 A C 1.083 178.678 177.584 0.018 0.000 1.156 8 A CA 0.711 52.763 52.037 0.024 0.000 0.701 8 A CB 0.325 19.340 19.000 0.026 0.000 0.816 8 A HN 0.453 nan 8.150 nan 0.000 0.458 9 R N -1.058 119.456 120.500 0.023 0.000 2.651 9 R HA 0.572 4.907 4.340 -0.008 0.000 0.278 9 R C -2.376 173.938 176.300 0.024 0.000 1.010 9 R CA -0.303 55.812 56.100 0.025 0.000 0.896 9 R CB 2.148 32.465 30.300 0.028 0.000 1.211 9 R HN -0.011 nan 8.270 nan 0.000 0.456 10 V N 3.164 123.093 119.914 0.026 0.000 2.488 10 V HA 0.302 4.417 4.120 -0.008 0.000 0.293 10 V C -0.756 175.354 176.094 0.027 0.000 1.027 10 V CA -0.618 61.692 62.300 0.016 0.000 0.862 10 V CB 2.130 33.950 31.823 -0.004 0.000 1.008 10 V HN 0.825 nan 8.190 nan 0.000 0.428 11 T N 4.694 119.266 114.554 0.029 0.000 2.743 11 T HA 0.598 4.944 4.350 -0.008 0.000 0.292 11 T C -0.413 174.306 174.700 0.032 0.000 0.972 11 T CA -0.244 61.882 62.100 0.043 0.000 0.967 11 T CB 1.566 70.464 68.868 0.050 0.000 0.926 11 T HN 0.486 nan 8.240 nan 0.000 0.459 12 V N 2.897 122.833 119.914 0.037 0.000 2.962 12 V HA 0.697 4.812 4.120 -0.008 0.000 0.313 12 V C -0.364 175.755 176.094 0.042 0.000 1.099 12 V CA -0.606 61.706 62.300 0.021 0.000 0.971 12 V CB 2.529 34.346 31.823 -0.009 0.000 1.028 12 V HN 0.876 nan 8.190 nan 0.000 0.430 13 S N 3.215 118.933 115.700 0.030 0.000 2.586 13 S HA 0.344 4.809 4.470 -0.008 0.000 0.274 13 S C -0.218 174.402 174.600 0.033 0.000 1.281 13 S CA -0.310 57.919 58.200 0.048 0.000 1.035 13 S CB 1.091 64.315 63.200 0.040 0.000 0.962 13 S HN 0.881 nan 8.310 nan 0.000 0.512 14 E N 0.352 120.594 120.200 0.070 0.000 2.480 14 E HA 0.273 4.619 4.350 -0.008 0.000 0.258 14 E C 1.178 177.776 176.600 -0.003 0.000 0.984 14 E CA 0.896 57.334 56.400 0.064 0.000 0.930 14 E CB -0.076 29.713 29.700 0.148 0.000 0.936 14 E HN 0.884 nan 8.360 nan 0.000 0.466 15 G N 2.719 111.463 108.800 -0.093 0.000 2.349 15 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.213 15 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.213 15 G C 0.360 175.190 174.900 -0.116 0.000 1.044 15 G CA -0.077 44.962 45.100 -0.102 0.000 0.633 15 G HN 0.894 nan 8.290 nan 0.000 0.506 16 A N 0.694 123.459 122.820 -0.092 0.000 2.346 16 A HA 0.708 5.023 4.320 -0.008 0.000 0.252 16 A C 1.046 178.559 177.584 -0.119 0.000 1.089 16 A CA 1.133 53.118 52.037 -0.086 0.000 0.797 16 A CB 0.264 19.230 19.000 -0.056 0.000 1.047 16 A HN 1.957 nan 8.150 nan 0.000 0.494 17 S N -0.469 115.164 115.700 -0.111 0.000 2.652 17 S HA 0.628 5.093 4.470 -0.008 0.000 0.270 17 S C -0.487 174.034 174.600 -0.132 0.000 1.243 17 S CA -0.529 57.590 58.200 -0.136 0.000 0.999 17 S CB 1.027 64.156 63.200 -0.119 0.000 0.973 17 S HN 1.362 nan 8.310 nan 0.000 0.544 18 L N 0.607 121.731 121.223 -0.165 0.000 2.408 18 L HA 0.619 4.955 4.340 -0.008 0.000 0.268 18 L C -0.943 175.820 176.870 -0.178 0.000 0.986 18 L CA -0.310 54.433 54.840 -0.162 0.000 0.820 18 L CB 2.056 44.008 42.059 -0.177 0.000 1.303 18 L HN 0.955 nan 8.230 nan 0.000 0.411 19 Q N 4.687 124.393 119.800 -0.156 0.000 2.285 19 Q HA 0.596 4.931 4.340 -0.008 0.000 0.269 19 Q C -2.197 173.703 176.000 -0.166 0.000 1.030 19 Q CA -0.664 55.044 55.803 -0.160 0.000 0.788 19 Q CB 1.867 30.534 28.738 -0.118 0.000 1.266 19 Q HN 0.803 nan 8.270 nan 0.000 0.438 20 L N 3.943 125.045 121.223 -0.202 0.000 2.333 20 L HA 0.626 4.961 4.340 -0.008 0.000 0.280 20 L C -0.195 176.689 176.870 0.022 0.000 1.004 20 L CA -0.877 53.895 54.840 -0.113 0.000 0.820 20 L CB 1.654 43.575 42.059 -0.230 0.000 1.247 20 L HN 0.535 nan 8.230 nan 0.000 0.416 21 R N 1.743 122.244 120.500 0.002 0.000 2.349 21 R HA 0.503 4.839 4.340 -0.008 0.000 0.299 21 R C -0.942 175.542 176.300 0.306 0.000 1.027 21 R CA -0.446 55.582 56.100 -0.120 0.000 0.958 21 R CB 1.955 32.059 30.300 -0.328 0.000 1.047 21 R HN 0.562 nan 8.270 nan 0.000 0.468 22 c N 3.050 122.002 118.600 0.587 0.000 2.481 22 c HA 0.471 5.036 4.570 -0.008 0.000 0.324 22 c C -0.964 173.384 174.090 0.430 0.000 1.170 22 c CA -0.740 55.861 56.329 0.453 0.000 1.361 22 c CB 0.983 43.722 42.510 0.381 0.000 1.977 22 c HN 0.759 nan 8.230 nan 0.000 0.459 23 K N 3.531 124.096 120.400 0.275 0.000 2.259 23 K HA 0.780 5.095 4.320 -0.008 0.000 0.252 23 K C -1.128 175.579 176.600 0.178 0.000 0.936 23 K CA -0.299 56.092 56.287 0.173 0.000 0.810 23 K CB 1.349 33.917 32.500 0.112 0.000 1.143 23 K HN 0.702 nan 8.250 nan 0.000 0.427 24 Y N -1.557 118.822 120.300 0.132 0.000 2.553 24 Y HA 0.677 5.222 4.550 -0.008 0.000 0.347 24 Y C -0.767 175.207 175.900 0.125 0.000 1.019 24 Y CA -1.194 56.974 58.100 0.113 0.000 1.032 24 Y CB 2.066 40.588 38.460 0.104 0.000 1.284 24 Y HN 0.356 nan 8.280 nan 0.000 0.466 25 S N 3.385 119.278 115.700 0.320 0.000 2.399 25 S HA 0.438 4.903 4.470 -0.008 0.000 0.215 25 S C -2.227 172.605 174.600 0.387 0.000 1.456 25 S CA -0.331 58.012 58.200 0.238 0.000 1.199 25 S CB -0.468 62.808 63.200 0.127 0.000 1.063 25 S HN 0.645 nan 8.310 nan 0.000 0.476 26 Y N 2.563 123.070 120.300 0.346 0.000 2.373 26 Y HA 0.515 5.061 4.550 -0.008 0.000 0.336 26 Y C -0.396 175.604 175.900 0.167 0.000 0.979 26 Y CA -0.766 57.453 58.100 0.199 0.000 1.080 26 Y CB 1.911 40.439 38.460 0.114 0.000 1.190 26 Y HN 0.381 nan 8.280 nan 0.000 0.446 27 S N 5.082 120.496 115.700 -0.477 0.000 2.405 27 S HA 0.748 5.214 4.470 -0.008 0.000 0.291 27 S C -0.266 173.901 174.600 -0.722 0.000 1.137 27 S CA 0.587 58.531 58.200 -0.427 0.000 1.061 27 S CB -0.408 62.596 63.200 -0.328 0.000 1.001 27 S HN 1.046 nan 8.310 nan 0.000 0.507 28 A N 3.281 125.924 122.820 -0.295 0.000 2.298 28 A HA 0.338 4.653 4.320 -0.008 0.000 0.282 28 A C -0.651 177.027 177.584 0.157 0.000 0.990 28 A CA -0.976 50.986 52.037 -0.127 0.000 0.526 28 A CB -0.284 18.549 19.000 -0.279 0.000 1.595 28 A HN 0.430 nan 8.150 nan 0.000 0.696 29 T N 3.536 118.231 114.554 0.234 0.000 2.874 29 T HA 0.624 4.969 4.350 -0.008 0.000 0.321 29 T C -2.602 172.270 174.700 0.286 0.000 1.075 29 T CA -0.701 61.555 62.100 0.259 0.000 0.966 29 T CB 0.890 69.881 68.868 0.205 0.000 1.001 29 T HN 0.567 nan 8.240 nan 0.000 0.476 30 P HA 0.198 nan 4.420 nan 0.000 0.272 30 P C -0.991 176.263 177.300 -0.077 0.000 1.223 30 P CA -0.507 62.559 63.100 -0.055 0.000 0.784 30 P CB 0.708 32.240 31.700 -0.279 0.000 0.923 31 Y N 0.356 120.420 120.300 -0.393 0.000 2.387 31 Y HA 0.522 5.067 4.550 -0.008 0.000 0.330 31 Y C 0.664 176.148 175.900 -0.694 0.000 1.133 31 Y CA -1.291 56.525 58.100 -0.474 0.000 1.152 31 Y CB 0.835 39.199 38.460 -0.160 0.000 1.215 31 Y HN 0.142 nan 8.280 nan 0.000 0.466 32 L N 3.385 124.085 121.223 -0.872 0.000 2.408 32 L HA 0.577 4.913 4.340 -0.008 0.000 0.268 32 L C -1.359 174.998 176.870 -0.856 0.000 0.986 32 L CA -0.552 53.740 54.840 -0.913 0.000 0.820 32 L CB 1.921 43.049 42.059 -1.551 0.000 1.303 32 L HN 0.409 nan 8.230 nan 0.000 0.411 33 F N -0.027 119.851 119.950 -0.121 0.000 2.650 33 F HA 0.566 5.088 4.527 -0.007 0.000 0.320 33 F C -1.058 174.885 175.800 0.238 0.000 1.091 33 F CA -0.950 57.147 58.000 0.162 0.000 0.962 33 F CB 1.686 40.786 39.000 0.167 0.000 1.363 33 F HN 0.261 nan 8.300 nan 0.000 0.482 34 W N 0.778 122.366 121.300 0.481 0.000 2.968 34 W HA 0.589 5.243 4.660 -0.008 0.000 0.337 34 W C -1.685 174.960 176.519 0.211 0.000 1.060 34 W CA -0.457 57.104 57.345 0.360 0.000 1.240 34 W CB 1.452 31.019 29.460 0.179 0.000 1.370 34 W HN 0.252 nan 8.180 nan 0.000 0.459 35 Y N 2.130 122.740 120.300 0.516 0.000 2.487 35 Y HA 0.717 5.263 4.550 -0.008 0.000 0.337 35 Y C -0.184 175.892 175.900 0.293 0.000 1.076 35 Y CA -1.155 57.162 58.100 0.361 0.000 1.115 35 Y CB 1.959 40.633 38.460 0.357 0.000 1.235 35 Y HN 0.115 nan 8.280 nan 0.000 0.468 36 V N 2.796 122.832 119.914 0.203 0.000 2.823 36 V HA 0.556 4.671 4.120 -0.008 0.000 0.312 36 V C -1.537 174.468 176.094 -0.149 0.000 1.072 36 V CA -0.516 61.662 62.300 -0.205 0.000 0.937 36 V CB 2.027 33.518 31.823 -0.553 0.000 1.013 36 V HN 0.856 nan 8.190 nan 0.000 0.430 37 Q N 4.189 123.808 119.800 -0.301 0.000 2.303 37 Q HA 0.461 4.796 4.340 -0.008 0.000 0.267 37 Q C -1.926 173.888 176.000 -0.310 0.000 1.011 37 Q CA -0.572 55.147 55.803 -0.141 0.000 0.740 37 Q CB 1.572 30.357 28.738 0.079 0.000 1.250 37 Q HN 0.801 nan 8.270 nan 0.000 0.458 38 Y N 3.133 123.392 120.300 -0.067 0.000 2.300 38 Y HA 0.299 4.844 4.550 -0.009 0.000 0.328 38 Y C -1.832 174.042 175.900 -0.042 0.000 1.270 38 Y CA -2.044 56.012 58.100 -0.073 0.000 1.352 38 Y CB 0.287 38.704 38.460 -0.071 0.000 1.286 38 Y HN 0.562 nan 8.280 nan 0.000 0.536 39 P HA -0.004 nan 4.420 nan 0.000 0.262 39 P C 0.044 177.379 177.300 0.058 0.000 1.199 39 P CA 0.318 63.453 63.100 0.058 0.000 0.763 39 P CB 0.412 32.143 31.700 0.051 0.000 0.790 40 R N 0.740 121.265 120.500 0.042 0.000 3.875 40 R HA -0.185 4.150 4.340 -0.008 0.000 0.321 40 R C -0.060 176.256 176.300 0.027 0.000 1.196 40 R CA 1.141 57.258 56.100 0.030 0.000 0.868 40 R CB -1.301 29.015 30.300 0.026 0.000 1.333 40 R HN 0.729 nan 8.270 nan 0.000 0.522 41 Q N -1.215 118.610 119.800 0.042 0.000 2.486 41 Q HA 0.687 5.023 4.340 -0.008 0.000 0.274 41 Q C 0.680 176.694 176.000 0.023 0.000 1.076 41 Q CA -0.414 55.411 55.803 0.036 0.000 0.872 41 Q CB 0.985 29.759 28.738 0.060 0.000 1.383 41 Q HN 0.100 nan 8.270 nan 0.000 0.478 42 G N 0.289 109.097 108.800 0.013 0.000 2.631 42 G HA2 0.337 4.293 3.960 -0.008 0.000 0.271 42 G HA3 0.337 4.293 3.960 -0.008 0.000 0.271 42 G C -0.213 174.700 174.900 0.021 0.000 1.302 42 G CA -0.864 44.227 45.100 -0.015 0.000 1.002 42 G HN 0.432 nan 8.290 nan 0.000 0.519 43 L N -0.239 120.982 121.223 -0.003 0.000 2.350 43 L HA 0.346 4.681 4.340 -0.008 0.000 0.275 43 L C 0.084 177.099 176.870 0.242 0.000 1.099 43 L CA -0.256 54.650 54.840 0.109 0.000 0.808 43 L CB 1.130 43.215 42.059 0.044 0.000 1.149 43 L HN 0.474 nan 8.230 nan 0.000 0.442 44 Q N 1.944 121.903 119.800 0.265 0.000 2.316 44 Q HA 0.439 4.774 4.340 -0.008 0.000 0.264 44 Q C -0.769 175.297 176.000 0.109 0.000 0.987 44 Q CA -0.778 55.146 55.803 0.201 0.000 0.852 44 Q CB 2.781 31.622 28.738 0.171 0.000 1.287 44 Q HN 0.401 nan 8.270 nan 0.000 0.448 45 L N 2.481 123.644 121.223 -0.101 0.000 2.456 45 L HA 0.021 4.356 4.340 -0.008 0.000 0.272 45 L C -0.178 176.599 176.870 -0.156 0.000 1.189 45 L CA 0.464 55.000 54.840 -0.507 0.000 0.846 45 L CB 0.490 42.291 42.059 -0.430 0.000 1.111 45 L HN 0.819 nan 8.230 nan 0.000 0.475 46 L N 4.785 125.940 121.223 -0.114 0.000 2.433 46 L HA 0.437 4.772 4.340 -0.008 0.000 0.200 46 L C -0.697 176.194 176.870 0.035 0.000 1.059 46 L CA 0.552 55.382 54.840 -0.016 0.000 0.835 46 L CB 0.364 42.407 42.059 -0.025 0.000 1.076 46 L HN 0.673 nan 8.230 nan 0.000 0.481 47 L N -2.383 118.899 121.223 0.099 0.000 2.710 47 L HA 0.567 4.903 4.340 -0.008 0.000 0.260 47 L C -1.304 175.682 176.870 0.193 0.000 0.993 47 L CA -1.225 53.698 54.840 0.138 0.000 0.877 47 L CB 1.227 43.367 42.059 0.135 0.000 1.461 47 L HN 0.131 nan 8.230 nan 0.000 0.413 48 K N 0.134 120.580 120.400 0.076 0.000 2.512 48 K HA 0.796 5.112 4.320 -0.008 0.000 0.263 48 K C -2.026 174.397 176.600 -0.295 0.000 0.966 48 K CA -0.886 55.267 56.287 -0.223 0.000 0.851 48 K CB 2.704 34.932 32.500 -0.454 0.000 1.395 48 K HN 0.743 nan 8.250 nan 0.000 0.440 49 Y N 1.493 121.286 120.300 -0.846 0.000 2.396 49 Y HA 0.348 4.893 4.550 -0.008 0.000 0.332 49 Y C -1.203 174.089 175.900 -1.013 0.000 1.034 49 Y CA -0.525 57.142 58.100 -0.722 0.000 1.057 49 Y CB 1.351 39.531 38.460 -0.467 0.000 1.220 49 Y HN 0.721 nan 8.280 nan 0.000 0.440 50 Y N 1.892 121.416 120.300 -1.293 0.000 2.769 50 Y HA 0.390 4.935 4.550 -0.008 0.000 0.266 50 Y C 0.519 175.698 175.900 -1.202 0.000 1.091 50 Y CA 0.434 57.828 58.100 -1.176 0.000 1.272 50 Y CB 0.514 38.452 38.460 -0.870 0.000 1.469 50 Y HN 0.507 nan 8.280 nan 0.000 0.475 51 S N -1.365 113.812 115.700 -0.872 0.000 2.565 51 S HA 0.654 5.119 4.470 -0.008 0.000 0.269 51 S C 0.155 174.692 174.600 -0.104 0.000 1.153 51 S CA -0.498 57.454 58.200 -0.414 0.000 0.835 51 S CB 1.774 64.862 63.200 -0.186 0.000 1.122 51 S HN 0.977 nan 8.310 nan 0.000 0.462 52 G N 1.788 110.668 108.800 0.133 0.000 2.866 52 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.274 52 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.274 52 G C -0.428 174.646 174.900 0.290 0.000 1.413 52 G CA 0.386 45.596 45.100 0.184 0.000 0.997 52 G HN 1.120 nan 8.290 nan 0.000 0.559 53 D N 3.707 124.259 120.400 0.253 0.000 2.389 53 D HA 0.362 4.997 4.640 -0.008 0.000 0.263 53 D C 0.001 176.474 176.300 0.289 0.000 1.255 53 D CA -0.986 53.146 54.000 0.220 0.000 0.914 53 D CB 1.204 42.100 40.800 0.160 0.000 1.116 53 D HN 0.157 nan 8.370 nan 0.000 0.502 54 P HA -0.108 nan 4.420 nan 0.000 0.222 54 P C 0.168 177.454 177.300 -0.023 0.000 1.147 54 P CA 0.343 63.420 63.100 -0.038 0.000 0.790 54 P CB 0.437 32.138 31.700 0.003 0.000 0.780 55 V N 1.787 121.739 119.914 0.063 0.000 2.328 55 V HA 0.170 4.285 4.120 -0.008 0.000 0.278 55 V C 0.319 176.479 176.094 0.111 0.000 1.021 55 V CA -0.623 61.720 62.300 0.072 0.000 0.838 55 V CB 1.776 33.625 31.823 0.043 0.000 0.999 55 V HN -0.226 nan 8.190 nan 0.000 0.447 56 V N 5.231 125.231 119.914 0.143 0.000 2.612 56 V HA 0.508 4.624 4.120 -0.008 0.000 0.301 56 V C -0.112 176.039 176.094 0.096 0.000 1.046 56 V CA -0.672 61.723 62.300 0.159 0.000 0.946 56 V CB 1.997 33.973 31.823 0.254 0.000 1.003 56 V HN 0.848 nan 8.190 nan 0.000 0.459 57 Q N 0.990 120.843 119.800 0.089 0.000 2.306 57 Q HA 0.833 5.169 4.340 -0.008 0.000 0.269 57 Q C 0.202 176.257 176.000 0.093 0.000 1.053 57 Q CA 0.065 55.913 55.803 0.075 0.000 0.879 57 Q CB 2.047 30.821 28.738 0.061 0.000 1.344 57 Q HN 0.991 nan 8.270 nan 0.000 0.464 58 G N -1.155 107.713 108.800 0.113 0.000 2.975 58 G HA2 0.517 4.472 3.960 -0.008 0.000 0.291 58 G HA3 0.517 4.472 3.960 -0.008 0.000 0.291 58 G C -1.342 173.647 174.900 0.149 0.000 1.334 58 G CA -0.662 44.514 45.100 0.128 0.000 0.843 58 G HN 0.412 nan 8.290 nan 0.000 0.548 59 V N 1.059 121.070 119.914 0.162 0.000 2.572 59 V HA 0.183 4.298 4.120 -0.008 0.000 0.291 59 V C 0.703 176.951 176.094 0.258 0.000 1.039 59 V CA 0.804 63.204 62.300 0.168 0.000 1.055 59 V CB 0.286 32.193 31.823 0.142 0.000 0.969 59 V HN 0.954 nan 8.190 nan 0.000 0.482 60 N N 3.107 121.905 118.700 0.163 0.000 2.862 60 N HA -0.164 4.571 4.740 -0.008 0.000 0.248 60 N C 0.803 176.302 175.510 -0.018 0.000 1.116 60 N CA 0.339 53.457 53.050 0.113 0.000 0.727 60 N CB -1.208 37.394 38.487 0.192 0.000 1.083 60 N HN 1.376 nan 8.380 nan 0.000 0.555 61 G N -0.670 108.129 108.800 -0.002 0.000 2.198 61 G HA2 -0.341 3.614 3.960 -0.008 0.000 0.260 61 G HA3 -0.341 3.614 3.960 -0.008 0.000 0.260 61 G C -0.105 174.689 174.900 -0.177 0.000 1.025 61 G CA 0.112 45.163 45.100 -0.082 0.000 0.769 61 G HN 0.404 nan 8.290 nan 0.000 0.507 62 F N 0.905 120.818 119.950 -0.062 0.000 2.445 62 F HA 0.544 5.066 4.527 -0.008 0.000 0.359 62 F C 0.839 176.561 175.800 -0.131 0.000 1.101 62 F CA -0.223 57.702 58.000 -0.125 0.000 1.177 62 F CB 1.091 40.023 39.000 -0.114 0.000 1.110 62 F HN 0.204 nan 8.300 nan 0.000 0.522 63 E N 1.905 122.094 120.200 -0.019 0.000 2.227 63 E HA 0.817 5.162 4.350 -0.008 0.000 0.268 63 E C -1.380 175.124 176.600 -0.159 0.000 0.907 63 E CA -1.023 55.340 56.400 -0.061 0.000 0.786 63 E CB 1.808 31.465 29.700 -0.071 0.000 1.191 63 E HN 0.617 nan 8.360 nan 0.000 0.411 64 A N 3.085 125.797 122.820 -0.180 0.000 2.402 64 A HA 0.373 4.688 4.320 -0.008 0.000 0.291 64 A C -1.221 176.251 177.584 -0.186 0.000 1.051 64 A CA -0.596 51.192 52.037 -0.415 0.000 0.716 64 A CB 1.344 19.821 19.000 -0.871 0.000 1.223 64 A HN 0.633 nan 8.150 nan 0.000 0.425 65 E N 2.379 122.532 120.200 -0.079 0.000 2.171 65 E HA 0.571 4.916 4.350 -0.008 0.000 0.271 65 E C -1.354 175.426 176.600 0.300 0.000 0.916 65 E CA -0.514 55.938 56.400 0.088 0.000 0.774 65 E CB 0.989 30.701 29.700 0.019 0.000 1.128 65 E HN 0.516 nan 8.360 nan 0.000 0.403 66 F N 3.314 123.306 119.950 0.070 0.000 2.377 66 F HA 0.506 5.028 4.527 -0.008 0.000 0.328 66 F C -0.568 175.211 175.800 -0.036 0.000 1.094 66 F CA -0.791 57.209 58.000 -0.000 0.000 1.093 66 F CB 1.513 40.174 39.000 -0.565 0.000 1.214 66 F HN 0.386 nan 8.300 nan 0.000 0.518 67 S N 4.890 120.102 115.700 -0.814 0.000 2.536 67 S HA 0.206 4.671 4.470 -0.008 0.000 0.246 67 S C 0.145 174.290 174.600 -0.759 0.000 1.077 67 S CA -0.840 56.947 58.200 -0.688 0.000 1.091 67 S CB 1.159 64.185 63.200 -0.291 0.000 1.148 67 S HN 0.927 nan 8.310 nan 0.000 0.447 68 K N 2.549 122.449 120.400 -0.832 0.000 2.097 68 K HA -0.120 4.195 4.320 -0.008 0.000 0.205 68 K C 1.772 178.263 176.600 -0.181 0.000 1.050 68 K CA 1.967 58.061 56.287 -0.322 0.000 0.938 68 K CB -0.480 31.956 32.500 -0.106 0.000 0.718 68 K HN 0.722 nan 8.250 nan 0.000 0.442 69 S N 2.068 117.648 115.700 -0.199 0.000 2.401 69 S HA -0.227 4.239 4.470 -0.008 0.000 0.236 69 S C 1.112 175.645 174.600 -0.112 0.000 1.058 69 S CA 2.018 60.143 58.200 -0.125 0.000 1.151 69 S CB -0.661 62.466 63.200 -0.123 0.000 1.049 69 S HN 0.629 nan 8.310 nan 0.000 0.432 70 N N 0.225 118.841 118.700 -0.139 0.000 2.351 70 N HA 0.182 4.917 4.740 -0.008 0.000 0.254 70 N C -0.497 174.917 175.510 -0.160 0.000 1.241 70 N CA 0.385 53.364 53.050 -0.118 0.000 0.883 70 N CB -0.256 38.184 38.487 -0.079 0.000 1.202 70 N HN 0.430 nan 8.380 nan 0.000 0.512 71 S N -0.519 115.046 115.700 -0.226 0.000 3.255 71 S HA -0.188 4.278 4.470 -0.008 0.000 0.358 71 S C 0.068 174.496 174.600 -0.286 0.000 0.915 71 S CA 0.497 58.431 58.200 -0.444 0.000 1.335 71 S CB -2.620 60.139 63.200 -0.736 0.000 0.938 71 S HN 0.908 nan 8.310 nan 0.000 0.550 72 S N 0.143 115.837 115.700 -0.011 0.000 2.651 72 S HA 0.873 5.339 4.470 -0.008 0.000 0.279 72 S C -1.043 173.759 174.600 0.338 0.000 1.148 72 S CA -0.995 57.232 58.200 0.045 0.000 0.837 72 S CB 1.879 64.846 63.200 -0.389 0.000 1.138 72 S HN 1.354 nan 8.310 nan 0.000 0.478 73 F N 1.493 121.543 119.950 0.167 0.000 2.883 73 F HA 0.356 4.878 4.527 -0.008 0.000 0.383 73 F C -0.764 175.371 175.800 0.558 0.000 1.342 73 F CA -0.475 57.724 58.000 0.330 0.000 1.150 73 F CB 0.092 39.303 39.000 0.353 0.000 2.189 73 F HN 0.865 nan 8.300 nan 0.000 0.593 74 H N 2.197 121.432 119.070 0.276 0.000 2.764 74 H HA 0.382 4.934 4.556 -0.008 0.000 0.341 74 H C -0.347 174.919 175.328 -0.102 0.000 1.072 74 H CA -0.702 55.448 56.048 0.169 0.000 1.444 74 H CB 1.664 31.479 29.762 0.089 0.000 1.458 74 H HN 0.364 nan 8.280 nan 0.000 0.572 75 L N 3.326 124.427 121.223 -0.203 0.000 2.334 75 L HA 0.403 4.738 4.340 -0.008 0.000 0.277 75 L C -0.502 176.166 176.870 -0.336 0.000 1.075 75 L CA -0.167 54.297 54.840 -0.626 0.000 0.804 75 L CB 0.780 41.938 42.059 -1.501 0.000 1.174 75 L HN 0.655 nan 8.230 nan 0.000 0.438 76 R N 2.791 123.141 120.500 -0.249 0.000 2.626 76 R HA 0.578 4.913 4.340 -0.008 0.000 0.274 76 R C -1.573 174.552 176.300 -0.292 0.000 1.031 76 R CA -1.060 54.911 56.100 -0.215 0.000 0.898 76 R CB 1.859 32.069 30.300 -0.150 0.000 1.222 76 R HN 0.400 nan 8.270 nan 0.000 0.455 77 K N 1.141 121.317 120.400 -0.372 0.000 2.578 77 K HA 0.485 4.800 4.320 -0.008 0.000 0.250 77 K C 0.125 176.516 176.600 -0.349 0.000 0.955 77 K CA -0.264 55.689 56.287 -0.556 0.000 0.825 77 K CB 1.728 33.701 32.500 -0.878 0.000 1.151 77 K HN 0.620 nan 8.250 nan 0.000 0.432 78 A N 2.663 125.314 122.820 -0.282 0.000 1.884 78 A HA -0.090 4.225 4.320 -0.008 0.000 0.219 78 A C 0.758 178.223 177.584 -0.198 0.000 1.197 78 A CA 1.946 53.866 52.037 -0.195 0.000 0.637 78 A CB -0.407 18.503 19.000 -0.149 0.000 0.827 78 A HN 0.593 nan 8.150 nan 0.000 0.450 79 S N -1.478 114.076 115.700 -0.243 0.000 2.614 79 S HA 0.512 4.977 4.470 -0.008 0.000 0.288 79 S C -0.561 173.773 174.600 -0.443 0.000 1.137 79 S CA -0.240 57.791 58.200 -0.283 0.000 0.992 79 S CB 1.272 64.336 63.200 -0.227 0.000 1.026 79 S HN 1.157 nan 8.310 nan 0.000 0.486 80 V N 3.092 122.764 119.914 -0.402 0.000 2.863 80 V HA 0.743 4.858 4.120 -0.008 0.000 0.307 80 V C -0.701 175.096 176.094 -0.495 0.000 1.061 80 V CA -0.279 61.803 62.300 -0.364 0.000 1.024 80 V CB 0.863 32.593 31.823 -0.154 0.000 1.049 80 V HN 0.996 nan 8.190 nan 0.000 0.471 81 H N 0.926 120.042 119.070 0.075 0.000 2.821 81 H HA 0.311 4.862 4.556 -0.008 0.000 0.373 81 H C -0.288 175.165 175.328 0.208 0.000 1.165 81 H CA -0.292 55.839 56.048 0.137 0.000 1.154 81 H CB 1.449 31.282 29.762 0.118 0.000 1.765 81 H HN 0.877 nan 8.280 nan 0.000 0.549 82 W N 1.932 123.352 121.300 0.200 0.000 2.290 82 W HA -0.305 4.349 4.660 -0.009 0.000 0.318 82 W C 2.277 178.895 176.519 0.164 0.000 1.248 82 W CA 2.708 60.139 57.345 0.144 0.000 1.263 82 W CB -0.675 28.850 29.460 0.108 0.000 1.147 82 W HN 0.646 nan 8.180 nan 0.000 0.494 83 S N -0.911 114.820 115.700 0.050 0.000 2.493 83 S HA -0.196 4.269 4.470 -0.008 0.000 0.243 83 S C 1.403 176.056 174.600 0.089 0.000 0.991 83 S CA 1.532 59.685 58.200 -0.079 0.000 0.957 83 S CB -0.591 62.630 63.200 0.035 0.000 0.756 83 S HN 0.313 nan 8.310 nan 0.000 0.521 84 D N 1.797 122.296 120.400 0.165 0.000 2.347 84 D HA 0.069 4.704 4.640 -0.008 0.000 0.215 84 D C 0.036 176.462 176.300 0.209 0.000 0.976 84 D CA 0.343 54.506 54.000 0.270 0.000 0.884 84 D CB -0.118 40.853 40.800 0.284 0.000 0.915 84 D HN 0.391 nan 8.370 nan 0.000 0.526 85 S N 0.752 116.488 115.700 0.061 0.000 2.509 85 S HA 0.387 4.852 4.470 -0.008 0.000 0.287 85 S C 0.365 174.922 174.600 -0.072 0.000 1.248 85 S CA -0.247 57.966 58.200 0.022 0.000 1.089 85 S CB 1.084 64.251 63.200 -0.056 0.000 0.900 85 S HN 0.339 nan 8.310 nan 0.000 0.496 86 A N 3.245 126.000 122.820 -0.108 0.000 2.457 86 A HA 0.679 4.995 4.320 -0.008 0.000 0.305 86 A C -1.483 175.896 177.584 -0.342 0.000 1.110 86 A CA -0.730 51.070 52.037 -0.394 0.000 0.616 86 A CB 0.651 19.076 19.000 -0.958 0.000 1.371 86 A HN 0.531 nan 8.150 nan 0.000 0.525 87 V N 0.875 120.510 119.914 -0.465 0.000 2.370 87 V HA 0.489 4.604 4.120 -0.008 0.000 0.283 87 V C -1.442 174.321 176.094 -0.551 0.000 1.023 87 V CA -0.170 61.903 62.300 -0.378 0.000 0.857 87 V CB 0.725 32.377 31.823 -0.285 0.000 0.985 87 V HN 0.628 nan 8.190 nan 0.000 0.443 88 Y N 4.632 124.794 120.300 -0.231 0.000 2.335 88 Y HA 0.622 5.168 4.550 -0.007 0.000 0.339 88 Y C -0.253 175.657 175.900 0.016 0.000 0.987 88 Y CA -0.514 57.594 58.100 0.015 0.000 1.140 88 Y CB 1.267 39.780 38.460 0.088 0.000 1.173 88 Y HN 0.501 nan 8.280 nan 0.000 0.486 89 F N 2.085 122.311 119.950 0.460 0.000 2.469 89 F HA 0.513 5.035 4.527 -0.008 0.000 0.332 89 F C 0.048 175.957 175.800 0.182 0.000 1.103 89 F CA -0.881 57.312 58.000 0.322 0.000 0.979 89 F CB 1.165 40.341 39.000 0.293 0.000 1.137 89 F HN 0.422 nan 8.300 nan 0.000 0.463 90 c N 2.925 121.515 118.600 -0.018 0.000 2.366 90 c HA 0.959 5.524 4.570 -0.008 0.000 0.345 90 c C -0.308 173.723 174.090 -0.099 0.000 1.209 90 c CA -0.156 55.865 56.329 -0.513 0.000 2.050 90 c CB -0.089 41.917 42.510 -0.840 0.000 2.359 90 c HN 0.959 nan 8.230 nan 0.000 0.527 91 A N 3.598 126.336 122.820 -0.137 0.000 2.572 91 A HA 0.789 5.105 4.320 -0.008 0.000 0.295 91 A C -1.407 176.086 177.584 -0.152 0.000 1.072 91 A CA -0.434 51.434 52.037 -0.282 0.000 0.691 91 A CB 1.581 20.144 19.000 -0.728 0.000 1.291 91 A HN 1.460 nan 8.150 nan 0.000 0.404 92 V N 1.494 121.254 119.914 -0.255 0.000 2.709 92 V HA 0.852 4.968 4.120 -0.008 0.000 0.308 92 V C -0.317 175.539 176.094 -0.397 0.000 1.062 92 V CA 0.425 62.542 62.300 -0.305 0.000 0.901 92 V CB 2.135 33.758 31.823 -0.334 0.000 1.003 92 V HN 1.728 nan 8.190 nan 0.000 0.425 100 F N 1.883 121.568 119.950 -0.442 0.000 2.593 100 F HA 0.333 4.855 4.527 -0.007 0.000 0.393 100 F C 1.282 177.034 175.800 -0.080 0.000 1.037 100 F CA 1.409 59.343 58.000 -0.110 0.000 1.195 100 F CB 0.529 39.542 39.000 0.022 0.000 1.034 100 F HN 1.937 nan 8.300 nan 0.000 0.552 101 A N 3.587 126.002 122.820 -0.676 0.000 2.822 101 A HA -0.211 4.104 4.320 -0.008 0.000 0.287 101 A C 0.334 177.810 177.584 -0.180 0.000 1.479 101 A CA 1.039 52.802 52.037 -0.456 0.000 0.779 101 A CB -2.034 16.745 19.000 -0.367 0.000 1.022 101 A HN 0.749 nan 8.150 nan 0.000 0.532 102 S N -0.759 114.830 115.700 -0.184 0.000 2.647 102 S HA 0.688 5.153 4.470 -0.008 0.000 0.300 102 S C 0.252 174.744 174.600 -0.180 0.000 1.129 102 S CA 0.097 58.221 58.200 -0.128 0.000 1.029 102 S CB 1.349 64.507 63.200 -0.070 0.000 1.007 102 S HN 1.863 nan 8.310 nan 0.000 0.484 103 A N 3.608 126.344 122.820 -0.139 0.000 2.445 103 A HA 0.460 4.775 4.320 -0.008 0.000 0.242 103 A C 0.287 177.751 177.584 -0.200 0.000 1.075 103 A CA -0.290 51.659 52.037 -0.147 0.000 0.777 103 A CB 0.033 18.971 19.000 -0.103 0.000 1.013 103 A HN 0.885 nan 8.150 nan 0.000 0.493 104 L N 1.777 122.846 121.223 -0.256 0.000 2.601 104 L HA 0.021 4.357 4.340 -0.008 0.000 0.277 104 L C 0.353 176.973 176.870 -0.416 0.000 1.219 104 L CA 0.571 55.156 54.840 -0.425 0.000 0.915 104 L CB 0.181 41.855 42.059 -0.641 0.000 1.160 104 L HN 0.758 nan 8.230 nan 0.000 0.494 105 T N 4.517 118.808 114.554 -0.438 0.000 2.794 105 T HA 0.499 4.845 4.350 -0.008 0.000 0.280 105 T C -0.475 173.987 174.700 -0.397 0.000 0.987 105 T CA -0.278 61.660 62.100 -0.269 0.000 0.993 105 T CB 0.734 69.513 68.868 -0.148 0.000 0.939 105 T HN 0.125 nan 8.240 nan 0.000 0.449 106 F N 0.912 120.802 119.950 -0.100 0.000 2.483 106 F HA 0.650 5.173 4.527 -0.007 0.000 0.329 106 F C 1.229 177.046 175.800 0.027 0.000 1.064 106 F CA -0.595 57.366 58.000 -0.065 0.000 0.986 106 F CB 1.136 40.041 39.000 -0.157 0.000 1.218 106 F HN 0.667 nan 8.300 nan 0.000 0.484 107 G N -0.217 108.771 108.800 0.313 0.000 2.535 107 G HA2 0.314 4.269 3.960 -0.008 0.000 0.282 107 G HA3 0.314 4.269 3.960 -0.008 0.000 0.282 107 G C 0.556 175.650 174.900 0.323 0.000 1.350 107 G CA -0.064 45.180 45.100 0.240 0.000 1.039 107 G HN 0.695 nan 8.290 nan 0.000 0.509 108 S N -1.584 114.253 115.700 0.228 0.000 2.562 108 S HA 0.418 4.883 4.470 -0.008 0.000 0.221 108 S C 1.205 175.929 174.600 0.206 0.000 0.975 108 S CA 0.640 58.974 58.200 0.223 0.000 0.918 108 S CB -0.483 62.796 63.200 0.132 0.000 0.772 108 S HN 2.344 nan 8.310 nan 0.000 0.531 109 G N -0.191 108.647 108.800 0.064 0.000 2.690 109 G HA2 0.043 3.999 3.960 -0.008 0.000 0.686 109 G HA3 0.043 3.999 3.960 -0.008 0.000 0.686 109 G C -0.692 174.076 174.900 -0.221 0.000 1.277 109 G CA -0.546 44.274 45.100 -0.466 0.000 0.799 109 G HN 0.511 nan 8.290 nan 0.000 0.613 110 T N 1.919 116.348 114.554 -0.208 0.000 2.949 110 T HA 0.463 4.809 4.350 -0.008 0.000 0.300 110 T C 0.091 174.777 174.700 -0.022 0.000 0.988 110 T CA -0.672 61.410 62.100 -0.030 0.000 0.993 110 T CB 1.593 70.516 68.868 0.092 0.000 0.984 110 T HN 0.699 nan 8.240 nan 0.000 0.442 111 K N 3.640 124.025 120.400 -0.026 0.000 2.316 111 K HA 0.412 4.728 4.320 -0.008 0.000 0.289 111 K C -0.707 175.926 176.600 0.054 0.000 1.070 111 K CA -0.339 55.944 56.287 -0.006 0.000 0.928 111 K CB 0.490 32.986 32.500 -0.007 0.000 1.039 111 K HN 0.343 nan 8.250 nan 0.000 0.480 112 V N 7.184 127.164 119.914 0.111 0.000 2.370 112 V HA 0.297 4.412 4.120 -0.008 0.000 0.279 112 V C 0.162 176.314 176.094 0.097 0.000 1.029 112 V CA -0.600 61.771 62.300 0.119 0.000 0.870 112 V CB 1.130 33.065 31.823 0.187 0.000 0.984 112 V HN 0.653 nan 8.190 nan 0.000 0.451 113 I N 6.191 126.811 120.570 0.084 0.000 2.371 113 I HA 0.315 4.480 4.170 -0.008 0.000 0.282 113 I C -0.159 176.029 176.117 0.118 0.000 1.031 113 I CA -0.558 60.802 61.300 0.101 0.000 1.180 113 I CB 1.665 39.721 38.000 0.094 0.000 1.336 113 I HN 0.451 nan 8.210 nan 0.000 0.467 114 V N 8.002 128.009 119.914 0.154 0.000 2.364 114 V HA 0.429 4.544 4.120 -0.008 0.000 0.272 114 V C -0.062 176.189 176.094 0.262 0.000 1.036 114 V CA -0.403 62.004 62.300 0.177 0.000 0.880 114 V CB 1.006 32.929 31.823 0.167 0.000 0.991 114 V HN 0.527 nan 8.190 nan 0.000 0.460 115 L N 9.772 131.101 121.223 0.177 0.000 2.361 115 L HA 0.442 4.777 4.340 -0.008 0.000 0.278 115 L C -1.872 175.068 176.870 0.117 0.000 1.113 115 L CA -1.503 53.422 54.840 0.141 0.000 0.849 115 L CB 0.745 42.864 42.059 0.100 0.000 1.155 115 L HN 0.497 nan 8.230 nan 0.000 0.452 116 P HA 0.001 nan 4.420 nan 0.000 0.276 116 P C -1.299 176.009 177.300 0.013 0.000 1.244 116 P CA -0.430 62.660 63.100 -0.017 0.000 0.801 116 P CB 0.790 32.313 31.700 -0.294 0.000 1.006 117 Y N 2.722 122.985 120.300 -0.062 0.000 2.452 117 Y HA 0.235 4.780 4.550 -0.008 0.000 0.348 117 Y C 0.034 175.886 175.900 -0.081 0.000 0.985 117 Y CA -0.659 57.410 58.100 -0.052 0.000 1.214 117 Y CB -0.109 38.337 38.460 -0.024 0.000 1.136 117 Y HN 0.116 nan 8.280 nan 0.000 0.523 118 I N 7.808 128.035 120.570 -0.573 0.000 2.269 118 I HA 0.045 4.210 4.170 -0.008 0.000 0.293 118 I C 1.222 176.840 176.117 -0.831 0.000 1.106 118 I CA 0.176 61.154 61.300 -0.537 0.000 1.248 118 I CB 0.634 38.421 38.000 -0.355 0.000 1.444 118 I HN 0.845 nan 8.210 nan 0.000 0.497 119 Q N 5.215 124.534 119.800 -0.801 0.000 1.985 119 Q HA -0.131 4.204 4.340 -0.008 0.000 0.207 119 Q C 0.310 176.135 176.000 -0.292 0.000 0.996 119 Q CA 1.625 57.074 55.803 -0.590 0.000 0.851 119 Q CB 0.312 28.974 28.738 -0.125 0.000 0.921 119 Q HN 0.548 nan 8.270 nan 0.000 0.418 120 N N 1.633 120.216 118.700 -0.196 0.000 2.800 120 N HA 0.284 5.019 4.740 -0.008 0.000 0.240 120 N C -2.581 172.856 175.510 -0.122 0.000 1.096 120 N CA -0.929 52.048 53.050 -0.120 0.000 0.877 120 N CB 1.552 39.996 38.487 -0.072 0.000 1.138 120 N HN 0.305 nan 8.380 nan 0.000 0.509 121 P HA 0.254 nan 4.420 nan 0.000 0.281 121 P C -0.732 176.542 177.300 -0.044 0.000 1.252 121 P CA -0.075 62.967 63.100 -0.097 0.000 0.778 121 P CB 1.484 33.132 31.700 -0.088 0.000 0.895 122 E N 3.578 123.757 120.200 -0.035 0.000 3.037 122 E HA 0.264 4.609 4.350 -0.008 0.000 0.220 122 E C -2.369 174.246 176.600 0.024 0.000 1.142 122 E CA -1.908 54.488 56.400 -0.007 0.000 0.888 122 E CB 0.638 30.326 29.700 -0.019 0.000 1.329 122 E HN 0.354 nan 8.360 nan 0.000 0.409 123 P HA -0.042 nan 4.420 nan 0.000 0.258 123 P C -1.098 176.259 177.300 0.097 0.000 1.187 123 P CA 0.440 63.645 63.100 0.176 0.000 0.767 123 P CB 0.667 32.498 31.700 0.219 0.000 0.770 124 A N 3.305 126.154 122.820 0.049 0.000 2.455 124 A HA 0.596 4.911 4.320 -0.008 0.000 0.300 124 A C -1.172 176.190 177.584 -0.369 0.000 1.040 124 A CA -0.549 51.349 52.037 -0.232 0.000 0.697 124 A CB 1.471 20.205 19.000 -0.444 0.000 1.265 124 A HN 0.255 nan 8.150 nan 0.000 0.407 125 V N 2.820 122.479 119.914 -0.425 0.000 2.378 125 V HA 0.457 4.572 4.120 -0.008 0.000 0.288 125 V C -1.298 174.613 176.094 -0.304 0.000 1.016 125 V CA -0.367 61.722 62.300 -0.352 0.000 0.840 125 V CB 0.634 32.252 31.823 -0.341 0.000 0.994 125 V HN 0.739 nan 8.190 nan 0.000 0.431 126 Y N 2.304 122.653 120.300 0.082 0.000 2.387 126 Y HA 0.738 5.283 4.550 -0.008 0.000 0.336 126 Y C 0.509 176.474 175.900 0.109 0.000 1.067 126 Y CA -0.965 57.195 58.100 0.100 0.000 1.114 126 Y CB 1.717 40.234 38.460 0.094 0.000 1.208 126 Y HN 0.658 nan 8.280 nan 0.000 0.458 127 A N 4.825 127.809 122.820 0.273 0.000 2.252 127 A HA 0.667 4.982 4.320 -0.008 0.000 0.309 127 A C -0.671 177.018 177.584 0.173 0.000 1.285 127 A CA -0.587 51.572 52.037 0.204 0.000 0.900 127 A CB -0.182 18.914 19.000 0.159 0.000 1.157 127 A HN 0.759 nan 8.150 nan 0.000 0.536 128 L N 1.755 123.074 121.223 0.160 0.000 2.387 128 L HA 0.599 4.934 4.340 -0.008 0.000 0.266 128 L C 0.332 177.255 176.870 0.087 0.000 1.059 128 L CA -0.685 54.220 54.840 0.109 0.000 0.801 128 L CB 1.363 43.483 42.059 0.102 0.000 1.223 128 L HN 0.716 nan 8.230 nan 0.000 0.456 133 P HA -0.047 nan 4.420 nan 0.000 0.215 133 P C 0.465 177.764 177.300 -0.002 0.000 1.157 133 P CA 0.862 63.963 63.100 0.002 0.000 0.863 133 P CB 0.181 31.882 31.700 0.001 0.000 0.787 134 R N -0.010 120.486 120.500 -0.006 0.000 4.160 134 R HA 0.262 4.598 4.340 -0.008 0.000 0.216 134 R C -0.303 175.990 176.300 -0.011 0.000 2.009 134 R CA 0.482 56.576 56.100 -0.009 0.000 1.664 134 R CB -0.895 29.398 30.300 -0.012 0.000 1.216 134 R HN 0.052 nan 8.270 nan 0.000 0.648 135 S N 0.956 116.652 115.700 -0.008 0.000 2.288 135 S HA -0.023 4.442 4.470 -0.008 0.000 0.258 135 S C -0.986 173.613 174.600 -0.002 0.000 0.919 135 S CA -0.868 57.327 58.200 -0.009 0.000 1.010 135 S CB 1.434 64.623 63.200 -0.018 0.000 1.231 135 S HN 0.404 nan 8.310 nan 0.000 0.403 136 Q N 2.565 122.365 119.800 0.001 0.000 2.361 136 Q HA 0.380 4.716 4.340 -0.008 0.000 0.276 136 Q C 0.828 176.833 176.000 0.009 0.000 1.022 136 Q CA 1.799 57.606 55.803 0.007 0.000 0.898 136 Q CB 0.302 29.044 28.738 0.007 0.000 1.246 136 Q HN 0.850 nan 8.270 nan 0.000 0.410 137 D N -0.123 120.287 120.400 0.017 0.000 2.154 137 D HA -0.202 4.433 4.640 -0.008 0.000 0.165 137 D C -0.787 175.530 176.300 0.027 0.000 1.405 137 D CA 1.461 55.474 54.000 0.023 0.000 1.308 137 D CB -1.581 39.229 40.800 0.017 0.000 1.265 137 D HN 0.421 nan 8.370 nan 0.000 0.498 138 S N 0.883 116.593 115.700 0.016 0.000 2.457 138 S HA 0.481 4.946 4.470 -0.008 0.000 0.294 138 S C -0.167 174.451 174.600 0.031 0.000 1.201 138 S CA 0.736 58.943 58.200 0.011 0.000 1.112 138 S CB 0.147 63.338 63.200 -0.015 0.000 1.018 138 S HN 0.577 nan 8.310 nan 0.000 0.511 139 T N 2.545 117.134 114.554 0.059 0.000 2.868 139 T HA 0.756 5.101 4.350 -0.008 0.000 0.306 139 T C -0.740 174.048 174.700 0.146 0.000 1.224 139 T CA -1.059 61.097 62.100 0.092 0.000 1.012 139 T CB 1.388 70.317 68.868 0.101 0.000 1.221 139 T HN 0.567 nan 8.240 nan 0.000 0.499 140 L N -1.292 120.040 121.223 0.181 0.000 2.568 140 L HA 0.894 5.230 4.340 -0.008 0.000 0.257 140 L C -1.680 175.361 176.870 0.286 0.000 1.024 140 L CA -1.129 53.879 54.840 0.279 0.000 0.854 140 L CB 1.627 43.862 42.059 0.292 0.000 1.460 140 L HN 0.868 nan 8.230 nan 0.000 0.409 141 C N 2.459 121.979 119.300 0.366 0.000 2.295 141 C HA 0.667 5.122 4.460 -0.008 0.000 0.331 141 C C 0.063 175.275 174.990 0.369 0.000 1.280 141 C CA -0.522 58.716 59.018 0.366 0.000 1.746 141 C CB 0.567 28.599 27.740 0.487 0.000 2.328 141 C HN 0.591 nan 8.230 nan 0.000 0.521 142 L N 4.799 126.188 121.223 0.276 0.000 2.280 142 L HA 0.609 4.944 4.340 -0.008 0.000 0.287 142 L C -0.824 176.146 176.870 0.166 0.000 1.023 142 L CA -0.152 54.848 54.840 0.266 0.000 0.819 142 L CB 0.240 42.478 42.059 0.300 0.000 1.212 142 L HN 0.611 nan 8.230 nan 0.000 0.420 143 F N 5.031 124.883 119.950 -0.163 0.000 2.405 143 F HA 0.729 5.251 4.527 -0.009 0.000 0.355 143 F C -0.119 175.760 175.800 0.131 0.000 1.121 143 F CA -0.273 57.534 58.000 -0.321 0.000 1.112 143 F CB 1.070 39.560 39.000 -0.849 0.000 1.126 143 F HN 0.639 nan 8.300 nan 0.000 0.481 144 T N 3.849 118.466 114.554 0.106 0.000 2.792 144 T HA 0.329 4.674 4.350 -0.008 0.000 0.303 144 T C -0.961 173.661 174.700 -0.129 0.000 1.310 144 T CA -0.357 61.699 62.100 -0.073 0.000 1.007 144 T CB 1.025 69.920 68.868 0.045 0.000 1.335 144 T HN 0.569 nan 8.240 nan 0.000 0.504 145 D N 0.403 120.607 120.400 -0.327 0.000 3.012 145 D HA -0.137 4.498 4.640 -0.008 0.000 0.222 145 D C 0.043 176.207 176.300 -0.226 0.000 1.167 145 D CA 1.360 55.199 54.000 -0.268 0.000 0.854 145 D CB -1.825 38.914 40.800 -0.102 0.000 1.107 145 D HN 0.468 nan 8.370 nan 0.000 0.421 146 F N 0.414 120.180 119.950 -0.307 0.000 2.368 146 F HA 0.545 5.067 4.527 -0.009 0.000 0.308 146 F C 0.923 176.616 175.800 -0.179 0.000 1.198 146 F CA -1.351 56.509 58.000 -0.234 0.000 1.130 146 F CB 0.370 39.161 39.000 -0.349 0.000 1.300 146 F HN -0.262 nan 8.300 nan 0.000 0.537 147 D N -0.401 120.090 120.400 0.152 0.000 2.256 147 D HA 0.214 4.850 4.640 -0.008 0.000 0.250 147 D C 0.668 177.032 176.300 0.108 0.000 1.093 147 D CA -0.217 53.806 54.000 0.039 0.000 0.882 147 D CB 1.579 42.401 40.800 0.036 0.000 1.185 147 D HN 0.567 nan 8.370 nan 0.000 0.437 148 S N 2.081 117.786 115.700 0.008 0.000 2.461 148 S HA -0.198 4.267 4.470 -0.008 0.000 0.246 148 S C 1.446 176.109 174.600 0.104 0.000 1.007 148 S CA 0.928 59.157 58.200 0.048 0.000 0.976 148 S CB -0.152 63.054 63.200 0.011 0.000 0.763 148 S HN 0.595 nan 8.310 nan 0.000 0.508 149 Q N 0.065 119.926 119.800 0.102 0.000 2.354 149 Q HA 0.309 4.644 4.340 -0.008 0.000 0.203 149 Q C 0.942 177.003 176.000 0.102 0.000 0.933 149 Q CA -0.006 55.853 55.803 0.094 0.000 0.901 149 Q CB -0.200 28.584 28.738 0.077 0.000 1.007 149 Q HN 0.573 nan 8.270 nan 0.000 0.495 150 I N 3.464 124.114 120.570 0.133 0.000 2.634 150 I HA -0.059 4.107 4.170 -0.008 0.000 0.284 150 I C -0.302 175.874 176.117 0.099 0.000 1.124 150 I CA -0.431 60.934 61.300 0.109 0.000 1.417 150 I CB 0.623 38.693 38.000 0.116 0.000 1.396 150 I HN 0.091 nan 8.210 nan 0.000 0.571 151 N N 7.564 126.300 118.700 0.060 0.000 2.419 151 N HA 0.091 4.827 4.740 -0.008 0.000 0.264 151 N C -0.654 174.877 175.510 0.035 0.000 1.031 151 N CA -0.501 52.580 53.050 0.052 0.000 0.951 151 N CB 1.661 40.168 38.487 0.033 0.000 1.101 151 N HN 0.385 nan 8.380 nan 0.000 0.488 152 V N 3.781 123.728 119.914 0.054 0.000 2.479 152 V HA 0.149 4.264 4.120 -0.008 0.000 0.281 152 V C -1.741 174.371 176.094 0.030 0.000 1.031 152 V CA -1.382 60.965 62.300 0.077 0.000 1.038 152 V CB -0.003 31.910 31.823 0.149 0.000 0.981 152 V HN 0.720 nan 8.190 nan 0.000 0.478 153 P HA 0.049 nan 4.420 nan 0.000 0.264 153 P C -0.786 176.428 177.300 -0.144 0.000 1.179 153 P CA 0.163 63.208 63.100 -0.092 0.000 0.763 153 P CB 0.379 31.989 31.700 -0.151 0.000 0.806 154 K N 1.559 121.872 120.400 -0.146 0.000 2.090 154 K HA 0.358 4.673 4.320 -0.008 0.000 0.249 154 K C 0.570 177.032 176.600 -0.229 0.000 0.995 154 K CA -0.488 55.692 56.287 -0.179 0.000 0.914 154 K CB 0.476 32.899 32.500 -0.128 0.000 1.057 154 K HN 0.373 nan 8.250 nan 0.000 0.462 155 T N 1.415 115.801 114.554 -0.280 0.000 2.856 155 T HA 0.143 4.488 4.350 -0.008 0.000 0.306 155 T C 1.193 175.785 174.700 -0.180 0.000 1.062 155 T CA 0.042 61.973 62.100 -0.282 0.000 1.083 155 T CB 0.742 69.396 68.868 -0.357 0.000 0.984 155 T HN 0.569 nan 8.240 nan 0.000 0.542 156 M N -0.192 119.323 119.600 -0.142 0.000 2.463 156 M HA 0.262 4.737 4.480 -0.008 0.000 0.201 156 M C -0.337 175.926 176.300 -0.062 0.000 1.799 156 M CA 0.124 55.370 55.300 -0.090 0.000 1.094 156 M CB 0.561 33.117 32.600 -0.074 0.000 1.408 156 M HN 0.481 nan 8.290 nan 0.000 0.581 157 E N 1.569 121.739 120.200 -0.049 0.000 2.342 157 E HA 0.280 4.625 4.350 -0.008 0.000 0.257 157 E C -0.535 176.046 176.600 -0.032 0.000 1.150 157 E CA -0.213 56.173 56.400 -0.023 0.000 0.926 157 E CB 0.877 30.584 29.700 0.012 0.000 1.074 157 E HN 0.199 nan 8.360 nan 0.000 0.449 158 S N -0.057 115.634 115.700 -0.015 0.000 2.610 158 S HA 0.504 4.969 4.470 -0.008 0.000 0.273 158 S C 1.057 175.650 174.600 -0.012 0.000 1.274 158 S CA -0.258 57.940 58.200 -0.005 0.000 1.023 158 S CB 1.129 64.331 63.200 0.002 0.000 0.962 158 S HN 0.848 nan 8.310 nan 0.000 0.523 159 G N 1.157 109.963 108.800 0.009 0.000 2.184 159 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.264 159 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.264 159 G C 0.057 174.952 174.900 -0.008 0.000 0.975 159 G CA 0.394 45.502 45.100 0.013 0.000 0.642 159 G HN 0.827 nan 8.290 nan 0.000 0.536 160 T N -0.146 114.378 114.554 -0.051 0.000 2.881 160 T HA 0.620 4.965 4.350 -0.008 0.000 0.290 160 T C -1.198 173.376 174.700 -0.209 0.000 1.000 160 T CA -0.418 61.601 62.100 -0.136 0.000 0.978 160 T CB 2.320 71.120 68.868 -0.113 0.000 0.997 160 T HN 0.544 nan 8.240 nan 0.000 0.443 161 F N 2.598 122.160 119.950 -0.647 0.000 2.588 161 F HA 0.769 5.295 4.527 -0.003 0.000 0.310 161 F C -1.650 173.712 175.800 -0.729 0.000 1.082 161 F CA -1.213 56.353 58.000 -0.723 0.000 0.929 161 F CB 1.314 39.705 39.000 -1.016 0.000 1.254 161 F HN 0.452 nan 8.300 nan 0.000 0.455 162 I N 4.176 124.176 120.570 -0.950 0.000 2.478 162 I HA 0.278 4.443 4.170 -0.008 0.000 0.287 162 I C -0.204 175.653 176.117 -0.433 0.000 1.042 162 I CA -0.741 60.253 61.300 -0.509 0.000 1.067 162 I CB 2.259 39.980 38.000 -0.465 0.000 1.233 162 I HN 0.677 nan 8.210 nan 0.000 0.431 163 T N 0.618 115.206 114.554 0.056 0.000 2.732 163 T HA 0.283 4.628 4.350 -0.008 0.000 0.287 163 T C -0.126 174.661 174.700 0.144 0.000 0.993 163 T CA -0.694 61.546 62.100 0.234 0.000 0.966 163 T CB 0.925 70.030 68.868 0.395 0.000 1.047 163 T HN 0.326 nan 8.240 nan 0.000 0.527 164 D N 0.418 120.922 120.400 0.173 0.000 2.253 164 D HA 0.525 5.161 4.640 -0.008 0.000 0.249 164 D C 0.197 176.616 176.300 0.200 0.000 1.049 164 D CA -0.315 53.776 54.000 0.151 0.000 0.929 164 D CB 1.010 41.887 40.800 0.129 0.000 1.176 164 D HN 0.902 nan 8.370 nan 0.000 0.437 165 A N 1.136 124.084 122.820 0.214 0.000 2.531 165 A HA 0.450 4.766 4.320 -0.008 0.000 0.236 165 A C 0.571 178.262 177.584 0.179 0.000 1.062 165 A CA 0.103 52.288 52.037 0.246 0.000 0.760 165 A CB -0.206 18.968 19.000 0.290 0.000 0.995 165 A HN 0.578 nan 8.150 nan 0.000 0.501 166 T N -1.162 113.478 114.554 0.143 0.000 2.916 166 T HA 0.648 4.993 4.350 -0.008 0.000 0.292 166 T C -0.757 173.983 174.700 0.066 0.000 1.055 166 T CA -0.738 61.442 62.100 0.134 0.000 1.009 166 T CB 1.406 70.359 68.868 0.142 0.000 1.118 166 T HN 0.726 nan 8.240 nan 0.000 0.497 167 V N 2.962 122.949 119.914 0.123 0.000 2.409 167 V HA 0.625 4.740 4.120 -0.008 0.000 0.291 167 V C -0.420 175.706 176.094 0.053 0.000 1.020 167 V CA -0.918 61.380 62.300 -0.002 0.000 0.848 167 V CB 0.789 32.583 31.823 -0.049 0.000 0.990 167 V HN 1.015 nan 8.190 nan 0.000 0.430 168 L N 2.069 123.253 121.223 -0.065 0.000 2.334 168 L HA 0.952 5.287 4.340 -0.008 0.000 0.273 168 L C -0.798 176.008 176.870 -0.106 0.000 1.013 168 L CA -0.298 54.539 54.840 -0.005 0.000 0.816 168 L CB 1.637 43.704 42.059 0.013 0.000 1.278 168 L HN 0.513 nan 8.230 nan 0.000 0.431 169 D N 2.148 122.539 120.400 -0.016 0.000 2.505 169 D HA 0.646 5.281 4.640 -0.008 0.000 0.249 169 D C -0.581 175.719 176.300 0.001 0.000 1.082 169 D CA -0.282 53.689 54.000 -0.047 0.000 0.839 169 D CB 1.503 42.336 40.800 0.055 0.000 1.317 169 D HN 0.724 nan 8.370 nan 0.000 0.497 170 M N 1.481 121.064 119.600 -0.027 0.000 2.686 170 M HA 0.381 4.856 4.480 -0.008 0.000 0.262 170 M C 0.553 176.852 176.300 -0.003 0.000 1.139 170 M CA -0.800 54.493 55.300 -0.013 0.000 0.928 170 M CB 0.921 33.504 32.600 -0.028 0.000 1.482 170 M HN 0.069 nan 8.290 nan 0.000 0.545 171 K N 0.449 120.847 120.400 -0.002 0.000 3.129 171 K HA 0.469 4.785 4.320 -0.008 0.000 0.241 171 K C -1.081 175.515 176.600 -0.006 0.000 1.239 171 K CA -0.313 55.975 56.287 0.002 0.000 1.239 171 K CB 0.060 32.563 32.500 0.005 0.000 1.347 171 K HN 0.569 nan 8.250 nan 0.000 0.435 172 A N -0.029 122.783 122.820 -0.014 0.000 2.435 172 A HA 0.357 4.673 4.320 -0.008 0.000 0.296 172 A C 0.578 178.150 177.584 -0.020 0.000 1.147 172 A CA -0.740 51.286 52.037 -0.018 0.000 0.775 172 A CB 1.015 19.999 19.000 -0.026 0.000 1.340 172 A HN 0.376 nan 8.150 nan 0.000 0.427 173 M N -0.486 119.103 119.600 -0.018 0.000 2.159 173 M HA -0.120 4.355 4.480 -0.008 0.000 0.263 173 M C 0.886 177.169 176.300 -0.028 0.000 1.063 173 M CA 2.211 57.501 55.300 -0.016 0.000 1.110 173 M CB -0.153 32.441 32.600 -0.010 0.000 1.374 173 M HN 0.944 nan 8.290 nan 0.000 0.411 174 D N -0.268 120.108 120.400 -0.041 0.000 2.296 174 D HA 0.045 4.680 4.640 -0.008 0.000 0.248 174 D C 0.721 176.966 176.300 -0.093 0.000 1.162 174 D CA 1.425 55.386 54.000 -0.064 0.000 0.956 174 D CB 0.018 40.779 40.800 -0.064 0.000 1.011 174 D HN 0.183 nan 8.370 nan 0.000 0.404 175 S N -0.254 115.393 115.700 -0.090 0.000 3.260 175 S HA -0.247 4.219 4.470 -0.008 0.000 0.398 175 S C 0.044 174.557 174.600 -0.145 0.000 0.995 175 S CA 0.768 58.909 58.200 -0.098 0.000 1.149 175 S CB -1.125 62.035 63.200 -0.067 0.000 0.883 175 S HN 0.224 nan 8.310 nan 0.000 0.469 176 K N 0.896 121.175 120.400 -0.202 0.000 2.159 176 K HA 0.537 4.853 4.320 -0.008 0.000 0.266 176 K C -0.170 176.257 176.600 -0.287 0.000 0.975 176 K CA -0.216 55.888 56.287 -0.305 0.000 0.865 176 K CB 1.638 33.890 32.500 -0.413 0.000 1.087 176 K HN 0.112 nan 8.250 nan 0.000 0.446 177 S N 2.658 118.181 115.700 -0.295 0.000 2.548 177 S HA 0.366 4.831 4.470 -0.008 0.000 0.276 177 S C -1.231 173.144 174.600 -0.376 0.000 1.129 177 S CA -0.961 57.057 58.200 -0.304 0.000 0.931 177 S CB 0.828 63.903 63.200 -0.209 0.000 1.068 177 S HN 0.538 nan 8.310 nan 0.000 0.480 178 N N 1.727 120.073 118.700 -0.590 0.000 2.524 178 N HA 0.684 5.419 4.740 -0.008 0.000 0.283 178 N C -0.022 175.016 175.510 -0.787 0.000 1.142 178 N CA 0.012 52.570 53.050 -0.819 0.000 0.984 178 N CB 1.666 39.242 38.487 -1.518 0.000 1.155 178 N HN 0.847 nan 8.380 nan 0.000 0.467 179 G N -1.083 107.491 108.800 -0.376 0.000 2.704 179 G HA2 0.749 4.704 3.960 -0.008 0.000 0.293 179 G HA3 0.749 4.704 3.960 -0.008 0.000 0.293 179 G C -1.836 173.195 174.900 0.219 0.000 1.421 179 G CA -0.471 44.605 45.100 -0.040 0.000 0.870 179 G HN 0.655 nan 8.290 nan 0.000 0.492 180 A N -0.055 122.966 122.820 0.335 0.000 2.594 180 A HA 0.826 5.141 4.320 -0.008 0.000 0.295 180 A C -1.680 176.183 177.584 0.465 0.000 1.071 180 A CA -0.497 51.790 52.037 0.416 0.000 0.685 180 A CB 1.469 20.784 19.000 0.526 0.000 1.285 180 A HN 0.808 nan 8.150 nan 0.000 0.405 181 I N 0.668 121.528 120.570 0.484 0.000 2.569 181 I HA 0.733 4.898 4.170 -0.008 0.000 0.296 181 I C 0.286 176.720 176.117 0.528 0.000 1.028 181 I CA -0.039 61.581 61.300 0.534 0.000 1.082 181 I CB 2.220 40.522 38.000 0.503 0.000 1.264 181 I HN 0.965 nan 8.210 nan 0.000 0.429 182 A N 4.924 128.071 122.820 0.546 0.000 2.498 182 A HA 0.948 5.263 4.320 -0.008 0.000 0.298 182 A C -2.001 175.828 177.584 0.408 0.000 1.075 182 A CA -0.481 51.698 52.037 0.236 0.000 0.714 182 A CB 1.263 20.238 19.000 -0.043 0.000 1.299 182 A HN 0.818 nan 8.150 nan 0.000 0.407 183 W N -0.117 121.274 121.300 0.153 0.000 3.059 183 W HA 0.777 5.434 4.660 -0.003 0.000 0.329 183 W C -0.946 175.622 176.519 0.082 0.000 1.246 183 W CA -0.401 57.016 57.345 0.120 0.000 1.190 183 W CB 0.827 30.355 29.460 0.114 0.000 1.423 183 W HN 1.070 nan 8.180 nan 0.000 0.571 184 S N 0.654 116.527 115.700 0.288 0.000 2.537 184 S HA 0.281 4.746 4.470 -0.008 0.000 0.270 184 S C -0.319 174.351 174.600 0.116 0.000 1.142 184 S CA -0.421 57.850 58.200 0.118 0.000 0.870 184 S CB 0.948 64.142 63.200 -0.011 0.000 1.112 184 S HN 0.778 nan 8.310 nan 0.000 0.466 185 N N 2.671 121.402 118.700 0.052 0.000 2.276 185 N HA 0.074 4.810 4.740 -0.008 0.000 0.212 185 N C -0.305 175.156 175.510 -0.081 0.000 1.127 185 N CA -0.234 52.828 53.050 0.019 0.000 0.834 185 N CB 0.084 38.594 38.487 0.038 0.000 1.014 185 N HN 0.434 nan 8.380 nan 0.000 0.491 186 Q N 0.067 119.752 119.800 -0.192 0.000 2.312 186 Q HA 0.192 4.527 4.340 -0.008 0.000 0.236 186 Q C 0.880 176.748 176.000 -0.220 0.000 0.965 186 Q CA -0.021 55.561 55.803 -0.368 0.000 0.894 186 Q CB 0.929 29.092 28.738 -0.958 0.000 1.225 186 Q HN 0.138 nan 8.270 nan 0.000 0.478 187 T N 0.142 114.592 114.554 -0.173 0.000 2.720 187 T HA -0.098 4.247 4.350 -0.008 0.000 0.268 187 T C 0.742 175.461 174.700 0.032 0.000 1.037 187 T CA 1.468 63.544 62.100 -0.040 0.000 1.144 187 T CB 0.055 68.921 68.868 -0.002 0.000 0.864 187 T HN 0.471 nan 8.240 nan 0.000 0.444 188 S N 0.392 116.160 115.700 0.113 0.000 2.612 188 S HA 0.455 4.920 4.470 -0.008 0.000 0.167 188 S C -1.869 173.045 174.600 0.523 0.000 0.961 188 S CA -0.710 57.626 58.200 0.226 0.000 1.085 188 S CB -0.450 62.844 63.200 0.157 0.000 1.477 188 S HN 0.119 nan 8.310 nan 0.000 0.413 189 F N 2.509 122.474 119.950 0.024 0.000 2.520 189 F HA 0.602 5.125 4.527 -0.006 0.000 0.322 189 F C 1.036 176.854 175.800 0.030 0.000 1.103 189 F CA -0.899 57.110 58.000 0.016 0.000 0.926 189 F CB 1.889 40.892 39.000 0.006 0.000 1.154 189 F HN 0.403 nan 8.300 nan 0.000 0.453 190 T N -2.242 112.414 114.554 0.171 0.000 2.923 190 T HA 0.271 4.616 4.350 -0.008 0.000 0.281 190 T C 0.978 175.753 174.700 0.125 0.000 0.995 190 T CA -0.629 61.545 62.100 0.125 0.000 0.985 190 T CB 1.022 69.931 68.868 0.069 0.000 1.114 190 T HN 0.636 nan 8.240 nan 0.000 0.548 191 C N 0.165 119.545 119.300 0.133 0.000 2.456 191 C HA 0.024 4.479 4.460 -0.008 0.000 0.279 191 C C 2.781 177.846 174.990 0.126 0.000 1.427 191 C CA 0.103 59.229 59.018 0.181 0.000 1.778 191 C CB -1.660 26.183 27.740 0.171 0.000 1.842 191 C HN 0.889 nan 8.230 nan 0.000 0.531 192 Q N 1.325 121.156 119.800 0.051 0.000 2.172 192 Q HA -0.109 4.226 4.340 -0.008 0.000 0.200 192 Q C 1.919 177.908 176.000 -0.018 0.000 0.964 192 Q CA 1.726 57.530 55.803 0.001 0.000 0.855 192 Q CB -0.118 28.607 28.738 -0.021 0.000 0.918 192 Q HN 0.818 nan 8.270 nan 0.000 0.444 193 D N -0.453 119.932 120.400 -0.025 0.000 2.324 193 D HA -0.072 4.563 4.640 -0.008 0.000 0.212 193 D C 1.763 178.013 176.300 -0.083 0.000 0.984 193 D CA 0.149 54.105 54.000 -0.073 0.000 0.885 193 D CB -0.227 40.493 40.800 -0.133 0.000 0.996 193 D HN 0.309 nan 8.370 nan 0.000 0.505 194 I N -0.789 119.743 120.570 -0.063 0.000 2.493 194 I HA -0.084 4.082 4.170 -0.008 0.000 0.254 194 I C 0.253 176.157 176.117 -0.355 0.000 1.160 194 I CA 0.824 62.010 61.300 -0.189 0.000 1.445 194 I CB 0.041 37.928 38.000 -0.189 0.000 1.086 194 I HN -0.253 nan 8.210 nan 0.000 0.433 195 F N 1.075 120.925 119.950 -0.166 0.000 2.798 195 F HA 0.298 4.820 4.527 -0.009 0.000 0.333 195 F C 1.436 177.076 175.800 -0.265 0.000 1.324 195 F CA -0.418 57.413 58.000 -0.282 0.000 1.183 195 F CB 0.067 38.813 39.000 -0.424 0.000 1.132 195 F HN -0.133 nan 8.300 nan 0.000 0.521 196 K N 0.309 120.666 120.400 -0.072 0.000 2.211 196 K HA -0.067 4.248 4.320 -0.008 0.000 0.203 196 K C 0.356 176.904 176.600 -0.086 0.000 1.050 196 K CA 1.087 57.326 56.287 -0.080 0.000 0.945 196 K CB 0.280 32.729 32.500 -0.085 0.000 0.732 196 K HN 0.183 nan 8.250 nan 0.000 0.451 197 E N 2.080 122.223 120.200 -0.094 0.000 2.232 197 E HA 0.074 4.419 4.350 -0.008 0.000 0.296 197 E C -0.528 176.008 176.600 -0.106 0.000 1.372 197 E CA 0.053 56.403 56.400 -0.084 0.000 1.527 197 E CB 0.501 30.160 29.700 -0.069 0.000 1.424 197 E HN 0.312 nan 8.360 nan 0.000 0.485 204 A N -0.090 122.729 122.820 -0.003 0.000 2.482 204 A HA -0.096 4.219 4.320 -0.008 0.000 0.283 204 A C -0.295 177.302 177.584 0.022 0.000 1.411 204 A CA 0.505 52.563 52.037 0.036 0.000 0.725 204 A CB -2.192 16.841 19.000 0.056 0.000 1.140 204 A HN 0.580 nan 8.150 nan 0.000 0.375 205 T N 2.468 117.017 114.554 -0.009 0.000 2.776 205 T HA 0.377 4.722 4.350 -0.008 0.000 0.292 205 T C -0.157 174.547 174.700 0.006 0.000 0.921 205 T CA 0.465 62.544 62.100 -0.036 0.000 1.038 205 T CB -0.202 68.633 68.868 -0.055 0.000 0.910 205 T HN 0.390 nan 8.240 nan 0.000 0.536 206 Y N 6.581 126.836 120.300 -0.075 0.000 2.535 206 Y HA 0.268 4.813 4.550 -0.008 0.000 0.349 206 Y C -1.629 174.327 175.900 0.093 0.000 0.992 206 Y CA -2.574 55.545 58.100 0.032 0.000 1.248 206 Y CB 0.686 39.211 38.460 0.109 0.000 1.124 206 Y HN 0.456 nan 8.280 nan 0.000 0.520 207 P HA 0.008 nan 4.420 nan 0.000 0.275 207 P C -0.120 177.228 177.300 0.080 0.000 1.227 207 P CA -0.214 62.902 63.100 0.027 0.000 0.781 207 P CB 1.507 33.176 31.700 -0.053 0.000 0.906 208 S N 1.894 117.658 115.700 0.107 0.000 4.117 208 S HA 0.130 4.595 4.470 -0.008 0.000 0.191 208 S C 0.181 174.818 174.600 0.062 0.000 1.308 208 S CA -0.244 58.017 58.200 0.102 0.000 0.906 208 S CB -1.348 61.910 63.200 0.098 0.000 1.565 208 S HN 0.368 nan 8.310 nan 0.000 0.439 209 S N 2.637 118.366 115.700 0.050 0.000 2.537 209 S HA 0.329 4.794 4.470 -0.008 0.000 0.275 209 S C -0.272 174.360 174.600 0.053 0.000 1.272 209 S CA -0.903 57.316 58.200 0.033 0.000 1.050 209 S CB 1.266 64.469 63.200 0.005 0.000 0.961 209 S HN 0.729 nan 8.310 nan 0.000 0.496 210 D N 0.902 121.328 120.400 0.043 0.000 2.350 210 D HA 0.553 5.188 4.640 -0.008 0.000 0.245 210 D C -0.986 175.337 176.300 0.038 0.000 1.036 210 D CA -0.816 53.211 54.000 0.045 0.000 0.848 210 D CB 1.536 42.358 40.800 0.036 0.000 1.307 210 D HN 0.346 nan 8.370 nan 0.000 0.469 211 V N 2.014 121.952 119.914 0.039 0.000 2.569 211 V HA 0.425 4.540 4.120 -0.008 0.000 0.301 211 V C -1.797 174.312 176.094 0.025 0.000 1.044 211 V CA -1.330 60.989 62.300 0.032 0.000 0.874 211 V CB 1.093 32.940 31.823 0.039 0.000 1.002 211 V HN 0.492 nan 8.190 nan 0.000 0.424 212 P HA 0.014 nan 4.420 nan 0.000 0.215 212 P C 0.304 177.612 177.300 0.014 0.000 1.153 212 P CA 1.182 64.290 63.100 0.014 0.000 0.853 212 P CB 0.133 31.840 31.700 0.012 0.000 0.788 213 C N 0.000 119.309 119.300 0.016 0.000 2.653 213 C HA 0.000 4.455 4.460 -0.008 0.000 0.325 213 C CA 0.000 59.027 59.018 0.014 0.000 1.963 213 C CB 0.000 27.747 27.740 0.011 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568