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 4tmk_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSKYIVIEGL EGAGKTTARN VVVETLEQLG IRDMVFTREP GGTQLAEKLR DATA SEQUENCE SLLLDIKSVG DEVITDKAEV LMFYAARVQL VETVIKPALA NGTWVIGDRH DATA SEQUENCE DLSTQAYQGG GRGIDQHMLA TLRDAVLGDF RPDLTLYLDV TPEVGLKRAR DATA SEQUENCE ARGELDRIEQ ESFDFFNRTR ARYLELAAQD KSIHTIDATQ PLEAVMDAIR DATA SEQUENCE TTVTHWVKEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.318 176.300 0.030 0.000 0.893 2 R CA 0.000 56.146 56.100 0.076 0.000 0.921 2 R CB 0.000 30.338 30.300 0.063 0.000 0.687 3 S N 1.539 117.220 115.700 -0.032 0.000 2.560 3 S HA 0.586 5.056 4.470 -0.000 0.000 0.284 3 S C 0.008 174.195 174.600 -0.687 0.000 1.327 3 S CA -0.144 57.832 58.200 -0.373 0.000 1.055 3 S CB 0.962 64.134 63.200 -0.046 0.000 0.868 3 S HN 0.558 nan 8.310 nan 0.000 0.506 4 K N 1.159 120.776 120.400 -1.306 0.000 2.443 4 K HA 0.331 4.651 4.320 -0.000 0.000 0.251 4 K C -1.688 174.770 176.600 -0.238 0.000 0.972 4 K CA -0.647 55.203 56.287 -0.728 0.000 0.833 4 K CB 1.622 33.599 32.500 -0.872 0.000 1.317 4 K HN 0.769 nan 8.250 nan 0.000 0.441 5 Y N 2.187 122.368 120.300 -0.198 0.000 2.356 5 Y HA 0.454 5.004 4.550 -0.000 0.000 0.334 5 Y C -0.813 175.016 175.900 -0.118 0.000 0.958 5 Y CA -1.428 56.614 58.100 -0.098 0.000 1.196 5 Y CB 0.370 38.755 38.460 -0.125 0.000 1.137 5 Y HN 0.461 nan 8.280 nan 0.000 0.485 6 I N 6.573 127.110 120.570 -0.055 0.000 2.441 6 I HA 0.511 4.681 4.170 -0.000 0.000 0.295 6 I C -0.861 175.071 176.117 -0.307 0.000 0.994 6 I CA -0.975 60.178 61.300 -0.246 0.000 1.144 6 I CB 1.827 39.771 38.000 -0.093 0.000 1.314 6 I HN 0.265 nan 8.210 nan 0.000 0.445 7 V N 6.891 126.579 119.914 -0.376 0.000 2.735 7 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 7 V C -0.191 175.816 176.094 -0.146 0.000 1.061 7 V CA -0.567 61.569 62.300 -0.273 0.000 0.913 7 V CB 2.340 33.955 31.823 -0.348 0.000 1.005 7 V HN 0.461 nan 8.190 nan 0.000 0.428 8 I N 3.682 124.203 120.570 -0.081 0.000 2.441 8 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 8 I C -0.238 175.869 176.117 -0.016 0.000 0.994 8 I CA -0.460 60.800 61.300 -0.068 0.000 1.144 8 I CB 1.764 39.713 38.000 -0.085 0.000 1.314 8 I HN 0.540 nan 8.210 nan 0.000 0.445 9 E N 3.382 123.575 120.200 -0.012 0.000 2.392 9 E HA 0.841 5.191 4.350 -0.000 0.000 0.269 9 E C -0.484 176.054 176.600 -0.104 0.000 0.924 9 E CA -0.740 55.682 56.400 0.037 0.000 0.784 9 E CB 2.826 32.620 29.700 0.156 0.000 1.292 9 E HN 0.846 nan 8.360 nan 0.000 0.447 10 G N 0.103 108.814 108.800 -0.148 0.000 2.350 10 G HA2 0.143 4.103 3.960 -0.000 0.000 0.304 10 G HA3 0.143 4.103 3.960 -0.000 0.000 0.304 10 G C -1.150 173.814 174.900 0.107 0.000 1.421 10 G CA -1.021 43.951 45.100 -0.214 0.000 0.934 10 G HN 0.277 nan 8.290 nan 0.000 0.632 11 L N 0.350 121.656 121.223 0.139 0.000 2.474 11 L HA 0.294 4.634 4.340 -0.000 0.000 0.259 11 L C 1.181 178.146 176.870 0.159 0.000 1.232 11 L CA -0.387 54.616 54.840 0.271 0.000 0.821 11 L CB 0.323 42.466 42.059 0.140 0.000 1.108 11 L HN 0.582 nan 8.230 nan 0.000 0.495 12 E N 0.401 120.701 120.200 0.167 0.000 2.384 12 E HA 0.157 4.507 4.350 -0.000 0.000 0.266 12 E C 0.725 177.323 176.600 -0.005 0.000 1.012 12 E CA 0.771 57.212 56.400 0.069 0.000 0.901 12 E CB 0.538 30.277 29.700 0.065 0.000 0.967 12 E HN 0.820 nan 8.360 nan 0.000 0.435 13 G N 2.125 110.917 108.800 -0.014 0.000 2.175 13 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 13 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 13 G C 0.901 175.775 174.900 -0.044 0.000 0.982 13 G CA 0.250 45.330 45.100 -0.035 0.000 0.641 13 G HN 0.635 nan 8.290 nan 0.000 0.527 14 A N 0.264 123.055 122.820 -0.047 0.000 2.167 14 A HA 0.539 4.859 4.320 -0.000 0.000 0.214 14 A C 2.446 179.979 177.584 -0.085 0.000 1.151 14 A CA 1.930 53.918 52.037 -0.083 0.000 0.735 14 A CB -0.494 18.436 19.000 -0.118 0.000 0.802 14 A HN 2.481 nan 8.150 nan 0.000 0.467 15 G N -0.173 108.590 108.800 -0.062 0.000 2.248 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 15 G C 0.543 175.400 174.900 -0.072 0.000 1.085 15 G CA 0.496 45.559 45.100 -0.061 0.000 0.845 15 G HN 0.529 nan 8.290 nan 0.000 0.494 16 K N -0.791 119.568 120.400 -0.068 0.000 2.283 16 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 16 K C 2.406 178.954 176.600 -0.087 0.000 1.048 16 K CA 1.458 57.697 56.287 -0.079 0.000 0.948 16 K CB -0.022 32.440 32.500 -0.063 0.000 0.742 16 K HN 0.392 nan 8.250 nan 0.000 0.458 17 T N 0.479 114.988 114.554 -0.075 0.000 2.896 17 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 17 T C 1.895 176.544 174.700 -0.085 0.000 1.050 17 T CA 1.251 63.297 62.100 -0.090 0.000 1.140 17 T CB -0.103 68.728 68.868 -0.062 0.000 0.877 17 T HN 0.191 nan 8.240 nan 0.000 0.457 18 T N 2.002 116.517 114.554 -0.065 0.000 2.788 18 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 18 T C 2.357 177.018 174.700 -0.065 0.000 1.044 18 T CA 1.092 63.159 62.100 -0.055 0.000 1.139 18 T CB -0.425 68.415 68.868 -0.046 0.000 0.867 18 T HN 0.402 nan 8.240 nan 0.000 0.454 19 A N 1.600 124.373 122.820 -0.078 0.000 1.902 19 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 19 A C 2.283 179.814 177.584 -0.089 0.000 1.181 19 A CA 1.620 53.607 52.037 -0.084 0.000 0.623 19 A CB -0.555 18.385 19.000 -0.099 0.000 0.818 19 A HN 0.392 nan 8.150 nan 0.000 0.443 20 R N -0.327 120.102 120.500 -0.119 0.000 2.120 20 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 20 R C 1.630 177.858 176.300 -0.120 0.000 1.123 20 R CA 1.515 57.519 56.100 -0.159 0.000 0.975 20 R CB -0.275 29.851 30.300 -0.290 0.000 0.866 20 R HN 0.531 nan 8.270 nan 0.000 0.446 21 N N 0.135 118.782 118.700 -0.088 0.000 2.084 21 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 21 N C 1.806 177.306 175.510 -0.018 0.000 1.030 21 N CA 1.476 54.504 53.050 -0.037 0.000 0.849 21 N CB -0.409 38.062 38.487 -0.026 0.000 1.012 21 N HN 0.042 nan 8.380 nan 0.000 0.423 22 V N 0.803 120.700 119.914 -0.029 0.000 2.295 22 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 22 V C 2.466 178.555 176.094 -0.008 0.000 1.049 22 V CA 1.148 63.437 62.300 -0.018 0.000 1.024 22 V CB -0.683 31.123 31.823 -0.028 0.000 0.648 22 V HN 0.059 nan 8.190 nan 0.000 0.447 23 V N -0.141 119.763 119.914 -0.016 0.000 2.332 23 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 23 V C 2.437 178.554 176.094 0.038 0.000 1.055 23 V CA 2.033 64.338 62.300 0.009 0.000 1.038 23 V CB -0.487 31.331 31.823 -0.007 0.000 0.651 23 V HN 0.422 nan 8.190 nan 0.000 0.450 24 V N -0.399 119.539 119.914 0.040 0.000 2.358 24 V HA -0.228 3.891 4.120 -0.000 0.000 0.246 24 V C 2.416 178.535 176.094 0.042 0.000 1.047 24 V CA 1.941 64.287 62.300 0.077 0.000 1.035 24 V CB -0.595 31.305 31.823 0.129 0.000 0.658 24 V HN 0.605 nan 8.190 nan 0.000 0.452 25 E N 0.045 120.262 120.200 0.028 0.000 2.051 25 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 25 E C 2.303 178.908 176.600 0.007 0.000 0.991 25 E CA 1.920 58.329 56.400 0.015 0.000 0.799 25 E CB -0.353 29.353 29.700 0.010 0.000 0.748 25 E HN 0.595 nan 8.360 nan 0.000 0.449 26 T N 2.102 116.664 114.554 0.013 0.000 2.635 26 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 26 T C 2.047 176.751 174.700 0.006 0.000 1.040 26 T CA 1.051 63.161 62.100 0.016 0.000 1.156 26 T CB -0.357 68.532 68.868 0.034 0.000 0.863 26 T HN 0.090 nan 8.240 nan 0.000 0.430 27 L N 0.641 121.867 121.223 0.004 0.000 2.079 27 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 27 L C 2.824 179.637 176.870 -0.096 0.000 1.081 27 L CA 1.427 56.232 54.840 -0.058 0.000 0.752 27 L CB -0.597 41.410 42.059 -0.086 0.000 0.896 27 L HN 0.370 nan 8.230 nan 0.000 0.433 28 E N -0.372 119.794 120.200 -0.057 0.000 2.072 28 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 28 E C 2.159 178.729 176.600 -0.049 0.000 0.985 28 E CA 0.948 57.314 56.400 -0.058 0.000 0.801 28 E CB -0.024 29.659 29.700 -0.028 0.000 0.750 28 E HN 0.360 nan 8.360 nan 0.000 0.452 29 Q N 0.523 120.304 119.800 -0.031 0.000 2.291 29 Q HA -0.053 4.287 4.340 -0.000 0.000 0.206 29 Q C 1.522 177.503 176.000 -0.032 0.000 0.976 29 Q CA 0.810 56.599 55.803 -0.024 0.000 0.875 29 Q CB 0.132 28.863 28.738 -0.011 0.000 0.927 29 Q HN 0.225 nan 8.270 nan 0.000 0.450 30 L N -1.615 119.581 121.223 -0.046 0.000 2.653 30 L HA 0.287 4.627 4.340 -0.000 0.000 0.231 30 L C 0.955 177.777 176.870 -0.081 0.000 1.153 30 L CA 0.314 55.122 54.840 -0.054 0.000 0.933 30 L CB 0.041 42.071 42.059 -0.049 0.000 1.175 30 L HN 0.392 nan 8.230 nan 0.000 0.473 31 G N 0.998 109.747 108.800 -0.085 0.000 2.148 31 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 31 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 31 G C 0.053 174.863 174.900 -0.151 0.000 0.981 31 G CA -0.134 44.909 45.100 -0.095 0.000 0.670 31 G HN 0.293 nan 8.290 nan 0.000 0.528 32 I N 0.143 120.577 120.570 -0.226 0.000 2.307 32 I HA 0.490 4.660 4.170 -0.000 0.000 0.289 32 I C 1.276 177.214 176.117 -0.299 0.000 1.021 32 I CA -0.471 60.590 61.300 -0.399 0.000 1.224 32 I CB 1.359 38.923 38.000 -0.727 0.000 1.376 32 I HN 0.103 nan 8.210 nan 0.000 0.470 33 R N 1.920 122.283 120.500 -0.229 0.000 2.453 33 R HA 0.100 4.440 4.340 -0.000 0.000 0.233 33 R C -0.063 176.172 176.300 -0.108 0.000 0.895 33 R CA -0.216 55.800 56.100 -0.139 0.000 1.028 33 R CB 0.457 30.703 30.300 -0.090 0.000 1.255 33 R HN 0.468 nan 8.270 nan 0.000 0.571 34 D N 2.483 122.817 120.400 -0.110 0.000 2.393 34 D HA 0.150 4.790 4.640 -0.000 0.000 0.232 34 D C -0.256 176.056 176.300 0.021 0.000 1.192 34 D CA 0.125 54.103 54.000 -0.036 0.000 0.882 34 D CB 0.320 41.123 40.800 0.005 0.000 1.038 34 D HN 0.077 nan 8.370 nan 0.000 0.499 35 M N 1.707 121.317 119.600 0.017 0.000 2.578 35 M HA 0.596 5.076 4.480 -0.000 0.000 0.276 35 M C -1.491 174.786 176.300 -0.039 0.000 1.245 35 M CA -1.106 54.252 55.300 0.097 0.000 0.871 35 M CB 2.037 34.741 32.600 0.172 0.000 1.722 35 M HN -0.021 nan 8.290 nan 0.000 0.473 36 V N -1.261 118.669 119.914 0.028 0.000 3.040 36 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 36 V C -1.443 174.735 176.094 0.141 0.000 1.115 36 V CA -0.649 61.595 62.300 -0.094 0.000 0.998 36 V CB 2.137 33.950 31.823 -0.016 0.000 1.042 36 V HN 0.814 nan 8.190 nan 0.000 0.433 37 F N 1.084 121.083 119.950 0.082 0.000 2.470 37 F HA 0.911 5.438 4.527 -0.000 0.000 0.329 37 F C 0.709 176.560 175.800 0.086 0.000 1.072 37 F CA -0.577 57.478 58.000 0.091 0.000 0.989 37 F CB 1.957 41.001 39.000 0.072 0.000 1.193 37 F HN 0.939 nan 8.300 nan 0.000 0.481 38 T N -0.297 114.444 114.554 0.312 0.000 2.900 38 T HA 0.859 5.209 4.350 -0.000 0.000 0.303 38 T C -1.030 173.778 174.700 0.180 0.000 1.142 38 T CA -1.153 61.072 62.100 0.209 0.000 1.007 38 T CB 2.671 71.645 68.868 0.176 0.000 1.156 38 T HN 0.762 nan 8.240 nan 0.000 0.490 39 R N 0.326 120.914 120.500 0.147 0.000 2.673 39 R HA 0.805 5.145 4.340 -0.000 0.000 0.281 39 R C -1.290 175.085 176.300 0.125 0.000 0.991 39 R CA -0.803 55.370 56.100 0.120 0.000 0.896 39 R CB 1.690 32.046 30.300 0.093 0.000 1.201 39 R HN 0.707 nan 8.270 nan 0.000 0.457 40 E N 2.778 123.053 120.200 0.126 0.000 2.248 40 E HA 0.404 4.754 4.350 -0.000 0.000 0.267 40 E C -2.461 174.210 176.600 0.118 0.000 0.877 40 E CA -2.386 54.094 56.400 0.133 0.000 0.759 40 E CB 2.753 32.546 29.700 0.155 0.000 1.182 40 E HN 0.522 nan 8.360 nan 0.000 0.418 41 P HA 0.344 nan 4.420 nan 0.000 0.279 41 P C -0.074 177.290 177.300 0.106 0.000 1.239 41 P CA 0.089 63.293 63.100 0.173 0.000 0.789 41 P CB 1.410 33.236 31.700 0.210 0.000 0.933 42 G N 0.208 109.061 108.800 0.089 0.000 2.340 42 G HA2 0.389 4.349 3.960 -0.000 0.000 0.282 42 G HA3 0.389 4.349 3.960 -0.000 0.000 0.282 42 G C 0.069 175.011 174.900 0.070 0.000 1.312 42 G CA 0.577 45.717 45.100 0.067 0.000 0.942 42 G HN 0.869 nan 8.290 nan 0.000 0.495 43 G N -2.244 106.593 108.800 0.061 0.000 2.176 43 G HA2 0.372 4.332 3.960 -0.000 0.000 0.232 43 G HA3 0.372 4.332 3.960 -0.000 0.000 0.232 43 G C 0.880 175.806 174.900 0.042 0.000 0.986 43 G CA 1.674 46.810 45.100 0.060 0.000 0.643 43 G HN 2.960 nan 8.290 nan 0.000 0.522 44 T N -3.754 110.820 114.554 0.033 0.000 2.821 44 T HA 0.594 4.943 4.350 -0.000 0.000 0.306 44 T C 0.825 175.535 174.700 0.018 0.000 1.313 44 T CA 0.457 62.570 62.100 0.022 0.000 1.012 44 T CB 1.374 70.252 68.868 0.017 0.000 1.298 44 T HN 0.049 nan 8.240 nan 0.000 0.502 45 Q N -0.168 119.640 119.800 0.012 0.000 2.061 45 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 45 Q C 1.970 177.973 176.000 0.006 0.000 0.984 45 Q CA 1.691 57.499 55.803 0.009 0.000 0.846 45 Q CB -0.389 28.352 28.738 0.005 0.000 0.902 45 Q HN 0.607 nan 8.270 nan 0.000 0.421 46 L N 0.890 122.117 121.223 0.006 0.000 2.017 46 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 46 L C 2.258 179.130 176.870 0.003 0.000 1.073 46 L CA 2.233 57.075 54.840 0.003 0.000 0.745 46 L CB -0.946 41.115 42.059 0.004 0.000 0.894 46 L HN 0.145 nan 8.230 nan 0.000 0.432 47 A N -0.933 121.895 122.820 0.013 0.000 1.940 47 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 47 A C 2.130 179.721 177.584 0.012 0.000 1.176 47 A CA 1.713 53.761 52.037 0.019 0.000 0.631 47 A CB -0.581 18.442 19.000 0.038 0.000 0.814 47 A HN 0.566 nan 8.150 nan 0.000 0.446 48 E N 0.264 120.472 120.200 0.013 0.000 2.106 48 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 48 E C 1.902 178.500 176.600 -0.004 0.000 0.984 48 E CA 0.963 57.369 56.400 0.010 0.000 0.806 48 E CB -0.254 29.455 29.700 0.014 0.000 0.750 48 E HN 0.493 nan 8.360 nan 0.000 0.458 49 K N 0.644 121.039 120.400 -0.008 0.000 2.057 49 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 49 K C 2.426 179.005 176.600 -0.034 0.000 1.050 49 K CA 0.526 56.802 56.287 -0.017 0.000 0.935 49 K CB -0.449 32.042 32.500 -0.015 0.000 0.715 49 K HN 0.185 nan 8.250 nan 0.000 0.439 50 L N 0.674 121.873 121.223 -0.040 0.000 2.056 50 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 50 L C 2.852 179.658 176.870 -0.107 0.000 1.078 50 L CA 1.090 55.885 54.840 -0.076 0.000 0.749 50 L CB -0.426 41.590 42.059 -0.071 0.000 0.901 50 L HN 0.198 nan 8.230 nan 0.000 0.433 51 R N 0.141 120.600 120.500 -0.067 0.000 2.096 51 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 51 R C 2.322 178.585 176.300 -0.061 0.000 1.139 51 R CA 2.117 58.182 56.100 -0.057 0.000 0.952 51 R CB -0.247 30.052 30.300 -0.000 0.000 0.854 51 R HN 0.231 nan 8.270 nan 0.000 0.436 52 S N 1.096 116.771 115.700 -0.042 0.000 2.370 52 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 52 S C 1.939 176.508 174.600 -0.052 0.000 1.033 52 S CA 1.406 59.585 58.200 -0.036 0.000 1.011 52 S CB -0.234 62.952 63.200 -0.023 0.000 0.852 52 S HN 0.307 nan 8.310 nan 0.000 0.457 53 L N 0.738 121.919 121.223 -0.070 0.000 2.083 53 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 53 L C 2.247 179.053 176.870 -0.107 0.000 1.083 53 L CA 0.979 55.772 54.840 -0.079 0.000 0.752 53 L CB -0.461 41.547 42.059 -0.084 0.000 0.899 53 L HN 0.285 nan 8.230 nan 0.000 0.433 54 L N -0.889 120.237 121.223 -0.162 0.000 2.109 54 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 54 L C 2.148 178.947 176.870 -0.118 0.000 1.086 54 L CA 1.119 55.822 54.840 -0.228 0.000 0.760 54 L CB -0.075 41.702 42.059 -0.470 0.000 0.910 54 L HN 0.261 nan 8.230 nan 0.000 0.437 55 L N -2.238 118.944 121.223 -0.069 0.000 2.537 55 L HA 0.146 4.485 4.340 -0.000 0.000 0.224 55 L C 0.045 176.907 176.870 -0.013 0.000 1.065 55 L CA -0.343 54.486 54.840 -0.018 0.000 0.860 55 L CB -0.124 41.940 42.059 0.009 0.000 1.086 55 L HN 0.030 nan 8.230 nan 0.000 0.482 56 D N 1.760 122.148 120.400 -0.020 0.000 2.455 56 D HA 0.106 4.745 4.640 -0.000 0.000 0.241 56 D C 0.325 176.616 176.300 -0.014 0.000 1.138 56 D CA 0.196 54.188 54.000 -0.013 0.000 0.877 56 D CB 1.090 41.881 40.800 -0.015 0.000 1.187 56 D HN -0.160 nan 8.370 nan 0.000 0.451 57 I N 2.354 122.920 120.570 -0.007 0.000 2.618 57 I HA -0.100 4.070 4.170 -0.000 0.000 0.284 57 I C 1.189 177.300 176.117 -0.011 0.000 1.146 57 I CA 0.232 61.527 61.300 -0.008 0.000 1.425 57 I CB -0.330 37.669 38.000 -0.002 0.000 1.383 57 I HN 0.495 nan 8.210 nan 0.000 0.562 58 K N 3.104 123.496 120.400 -0.014 0.000 3.148 58 K HA -0.192 4.128 4.320 -0.000 0.000 0.267 58 K C 1.283 177.873 176.600 -0.016 0.000 0.996 58 K CA 0.699 56.978 56.287 -0.014 0.000 0.737 58 K CB -1.191 31.303 32.500 -0.010 0.000 1.308 58 K HN 0.858 nan 8.250 nan 0.000 0.470 59 S N -1.033 114.655 115.700 -0.021 0.000 2.423 59 S HA -0.076 4.393 4.470 -0.000 0.000 0.231 59 S C 1.300 175.886 174.600 -0.022 0.000 1.014 59 S CA 0.929 59.115 58.200 -0.023 0.000 0.965 59 S CB 0.092 63.272 63.200 -0.033 0.000 0.785 59 S HN 0.525 nan 8.310 nan 0.000 0.495 60 V N -2.218 117.683 119.914 -0.022 0.000 2.838 60 V HA 0.766 4.886 4.120 -0.000 0.000 0.363 60 V C 0.959 177.044 176.094 -0.015 0.000 1.324 60 V CA -0.502 61.786 62.300 -0.020 0.000 1.220 60 V CB -0.861 30.948 31.823 -0.023 0.000 1.328 60 V HN 0.696 nan 8.190 nan 0.000 0.595 61 G N 1.970 110.762 108.800 -0.013 0.000 2.561 61 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.289 61 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.289 61 G C 0.507 175.401 174.900 -0.010 0.000 1.169 61 G CA 0.896 45.990 45.100 -0.011 0.000 0.980 61 G HN 0.641 nan 8.290 nan 0.000 0.550 62 D N 1.393 121.787 120.400 -0.009 0.000 2.350 62 D HA 0.122 4.762 4.640 -0.000 0.000 0.213 62 D C 1.082 177.376 176.300 -0.010 0.000 1.031 62 D CA 0.857 54.852 54.000 -0.009 0.000 0.861 62 D CB -0.018 40.778 40.800 -0.006 0.000 0.926 62 D HN 0.530 nan 8.370 nan 0.000 0.520 63 E N 0.183 120.376 120.200 -0.011 0.000 2.384 63 E HA 0.106 4.456 4.350 -0.000 0.000 0.266 63 E C -0.710 175.882 176.600 -0.014 0.000 1.012 63 E CA -0.216 56.178 56.400 -0.011 0.000 0.901 63 E CB 0.984 30.677 29.700 -0.012 0.000 0.967 63 E HN -0.177 nan 8.360 nan 0.000 0.435 64 V N 6.507 126.414 119.914 -0.012 0.000 2.407 64 V HA 0.183 4.302 4.120 -0.000 0.000 0.278 64 V C 0.533 176.619 176.094 -0.014 0.000 1.037 64 V CA -0.493 61.799 62.300 -0.014 0.000 0.900 64 V CB 1.058 32.874 31.823 -0.012 0.000 0.983 64 V HN 0.638 nan 8.190 nan 0.000 0.459 65 I N 4.900 125.459 120.570 -0.019 0.000 2.598 65 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 65 I C 1.190 177.304 176.117 -0.005 0.000 1.140 65 I CA 0.165 61.454 61.300 -0.019 0.000 1.420 65 I CB 0.880 38.860 38.000 -0.034 0.000 1.387 65 I HN 0.759 nan 8.210 nan 0.000 0.553 66 T N 1.178 115.733 114.554 0.001 0.000 2.898 66 T HA 0.058 4.408 4.350 -0.000 0.000 0.301 66 T C 0.853 175.571 174.700 0.029 0.000 1.049 66 T CA -0.783 61.325 62.100 0.013 0.000 1.095 66 T CB 1.189 70.064 68.868 0.012 0.000 0.976 66 T HN 0.474 nan 8.240 nan 0.000 0.539 67 D N 1.017 121.441 120.400 0.042 0.000 2.123 67 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 67 D C 1.953 178.299 176.300 0.076 0.000 0.992 67 D CA 1.348 55.389 54.000 0.068 0.000 0.833 67 D CB -0.006 40.836 40.800 0.069 0.000 0.954 67 D HN 0.621 nan 8.370 nan 0.000 0.455 68 K N 0.472 120.906 120.400 0.057 0.000 2.148 68 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 68 K C 2.103 178.740 176.600 0.061 0.000 1.050 68 K CA 0.839 57.163 56.287 0.062 0.000 0.942 68 K CB -0.020 32.506 32.500 0.043 0.000 0.724 68 K HN 0.042 nan 8.250 nan 0.000 0.446 69 A N 1.745 124.588 122.820 0.038 0.000 1.930 69 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 69 A C 2.102 179.694 177.584 0.013 0.000 1.175 69 A CA 1.547 53.596 52.037 0.019 0.000 0.627 69 A CB -0.379 18.621 19.000 -0.001 0.000 0.815 69 A HN 0.421 nan 8.150 nan 0.000 0.443 70 E N -0.072 120.144 120.200 0.026 0.000 2.038 70 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 70 E C 1.870 178.542 176.600 0.120 0.000 1.000 70 E CA 1.676 58.087 56.400 0.017 0.000 0.803 70 E CB -0.193 29.565 29.700 0.097 0.000 0.750 70 E HN 0.282 nan 8.360 nan 0.000 0.448 71 V N 1.207 121.241 119.914 0.200 0.000 2.287 71 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 71 V C 2.500 178.767 176.094 0.287 0.000 1.053 71 V CA 1.780 64.245 62.300 0.275 0.000 1.027 71 V CB -0.459 31.503 31.823 0.231 0.000 0.646 71 V HN 0.336 nan 8.190 nan 0.000 0.447 72 L N -1.369 119.970 121.223 0.194 0.000 2.141 72 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 72 L C 2.463 179.412 176.870 0.132 0.000 1.094 72 L CA 1.576 56.525 54.840 0.182 0.000 0.763 72 L CB -0.413 41.703 42.059 0.095 0.000 0.908 72 L HN 0.305 nan 8.230 nan 0.000 0.437 73 M N -1.804 117.811 119.600 0.026 0.000 2.200 73 M HA -0.147 4.333 4.480 -0.000 0.000 0.265 73 M C 2.125 178.380 176.300 -0.074 0.000 1.066 73 M CA 1.557 56.817 55.300 -0.065 0.000 1.127 73 M CB -0.219 32.274 32.600 -0.178 0.000 1.379 73 M HN 0.094 nan 8.290 nan 0.000 0.420 74 F N -0.605 119.333 119.950 -0.020 0.000 2.134 74 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 74 F C 2.112 177.830 175.800 -0.137 0.000 1.097 74 F CA 1.470 59.408 58.000 -0.103 0.000 1.264 74 F CB -0.837 38.057 39.000 -0.177 0.000 1.001 74 F HN 0.054 nan 8.300 nan 0.000 0.479 75 Y N -0.452 119.952 120.300 0.174 0.000 2.293 75 Y HA -0.088 4.461 4.550 -0.000 0.000 0.291 75 Y C 2.431 178.368 175.900 0.062 0.000 1.137 75 Y CA 0.862 59.019 58.100 0.094 0.000 1.202 75 Y CB -1.032 37.467 38.460 0.064 0.000 0.990 75 Y HN 0.009 nan 8.280 nan 0.000 0.537 76 A N -0.187 122.742 122.820 0.181 0.000 1.902 76 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 76 A C 2.454 180.086 177.584 0.079 0.000 1.181 76 A CA 1.798 53.897 52.037 0.104 0.000 0.623 76 A CB -1.209 17.823 19.000 0.054 0.000 0.818 76 A HN 0.381 nan 8.150 nan 0.000 0.443 77 A N -0.248 122.612 122.820 0.066 0.000 1.902 77 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 77 A C 2.241 179.875 177.584 0.085 0.000 1.181 77 A CA 1.827 53.901 52.037 0.060 0.000 0.623 77 A CB -0.500 18.533 19.000 0.055 0.000 0.818 77 A HN 0.574 nan 8.150 nan 0.000 0.443 78 R N -0.692 119.869 120.500 0.101 0.000 2.070 78 R HA -0.100 4.240 4.340 -0.000 0.000 0.233 78 R C 2.030 178.403 176.300 0.122 0.000 1.137 78 R CA 1.867 58.038 56.100 0.118 0.000 0.945 78 R CB -0.640 29.692 30.300 0.053 0.000 0.845 78 R HN 0.266 nan 8.270 nan 0.000 0.430 79 V N 0.759 120.749 119.914 0.127 0.000 2.515 79 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 79 V C 2.231 178.342 176.094 0.028 0.000 1.058 79 V CA 2.220 64.567 62.300 0.079 0.000 1.064 79 V CB -0.166 31.711 31.823 0.090 0.000 0.675 79 V HN 0.493 nan 8.190 nan 0.000 0.461 80 Q N -0.213 119.610 119.800 0.038 0.000 2.050 80 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 80 Q C 1.988 177.989 176.000 0.002 0.000 0.980 80 Q CA 2.638 58.450 55.803 0.016 0.000 0.840 80 Q CB -0.629 28.122 28.738 0.022 0.000 0.898 80 Q HN 0.611 nan 8.270 nan 0.000 0.424 81 L N -0.661 120.575 121.223 0.022 0.000 2.017 81 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 81 L C 2.135 178.979 176.870 -0.043 0.000 1.073 81 L CA 1.567 56.415 54.840 0.013 0.000 0.745 81 L CB -0.795 41.301 42.059 0.062 0.000 0.894 81 L HN 0.167 nan 8.230 nan 0.000 0.432 82 V N -0.229 119.648 119.914 -0.062 0.000 2.255 82 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 82 V C 2.578 178.513 176.094 -0.265 0.000 1.051 82 V CA 2.279 64.439 62.300 -0.233 0.000 1.018 82 V CB -0.585 31.071 31.823 -0.279 0.000 0.641 82 V HN 0.516 nan 8.190 nan 0.000 0.445 83 E N -0.336 119.764 120.200 -0.167 0.000 2.152 83 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 83 E C 2.228 178.771 176.600 -0.095 0.000 0.983 83 E CA 1.639 57.958 56.400 -0.134 0.000 0.818 83 E CB -0.037 29.613 29.700 -0.083 0.000 0.758 83 E HN 0.826 nan 8.360 nan 0.000 0.467 84 T N -3.151 111.361 114.554 -0.070 0.000 3.037 84 T HA 0.117 4.467 4.350 -0.000 0.000 0.251 84 T C 1.600 176.273 174.700 -0.046 0.000 1.079 84 T CA 0.162 62.234 62.100 -0.047 0.000 1.067 84 T CB 0.462 69.314 68.868 -0.027 0.000 0.948 84 T HN -0.069 nan 8.240 nan 0.000 0.496 85 V N 0.459 120.338 119.914 -0.059 0.000 3.001 85 V HA 0.319 4.439 4.120 -0.000 0.000 0.228 85 V C 2.443 178.491 176.094 -0.077 0.000 1.204 85 V CA 0.061 62.332 62.300 -0.048 0.000 1.247 85 V CB -0.388 31.422 31.823 -0.022 0.000 1.093 85 V HN 0.283 nan 8.190 nan 0.000 0.504 86 I N 0.463 120.953 120.570 -0.133 0.000 2.099 86 I HA -0.281 3.889 4.170 -0.000 0.000 0.239 86 I C 2.590 178.606 176.117 -0.168 0.000 1.066 86 I CA 1.951 63.128 61.300 -0.205 0.000 1.324 86 I CB -0.532 37.239 38.000 -0.381 0.000 1.037 86 I HN 0.272 nan 8.210 nan 0.000 0.401 87 K N 0.408 120.678 120.400 -0.216 0.000 2.020 87 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 87 K C -0.186 176.379 176.600 -0.058 0.000 1.050 87 K CA 1.854 58.061 56.287 -0.133 0.000 0.929 87 K CB -1.418 30.972 32.500 -0.184 0.000 0.714 87 K HN 0.263 nan 8.250 nan 0.000 0.443 88 P HA -0.198 nan 4.420 nan 0.000 0.216 88 P C 1.045 178.340 177.300 -0.010 0.000 1.153 88 P CA 1.766 64.850 63.100 -0.028 0.000 0.858 88 P CB -0.020 31.662 31.700 -0.030 0.000 0.789 89 A N -0.592 122.221 122.820 -0.013 0.000 1.877 89 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 89 A C 2.251 179.856 177.584 0.035 0.000 1.186 89 A CA 1.545 53.591 52.037 0.014 0.000 0.620 89 A CB -1.661 17.348 19.000 0.016 0.000 0.822 89 A HN 0.104 nan 8.150 nan 0.000 0.443 90 L N -0.738 120.499 121.223 0.023 0.000 2.017 90 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 90 L C 3.035 179.927 176.870 0.037 0.000 1.073 90 L CA 1.145 56.007 54.840 0.035 0.000 0.745 90 L CB -0.585 41.500 42.059 0.043 0.000 0.894 90 L HN 0.434 nan 8.230 nan 0.000 0.432 91 A N -0.354 122.482 122.820 0.027 0.000 2.125 91 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 91 A C 1.886 179.488 177.584 0.029 0.000 1.156 91 A CA 1.942 53.995 52.037 0.025 0.000 0.671 91 A CB -0.631 18.378 19.000 0.014 0.000 0.794 91 A HN 0.452 nan 8.150 nan 0.000 0.459 92 N N -1.778 116.942 118.700 0.034 0.000 2.336 92 N HA 0.257 4.997 4.740 -0.000 0.000 0.189 92 N C 0.983 176.529 175.510 0.060 0.000 1.113 92 N CA 1.126 54.199 53.050 0.039 0.000 0.858 92 N CB 0.352 38.858 38.487 0.032 0.000 0.970 92 N HN 0.513 nan 8.380 nan 0.000 0.471 93 G N -1.177 107.670 108.800 0.079 0.000 2.175 93 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 93 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 93 G C 0.073 175.093 174.900 0.200 0.000 0.982 93 G CA 0.375 45.549 45.100 0.123 0.000 0.641 93 G HN 0.323 nan 8.290 nan 0.000 0.527 94 T N 1.141 115.797 114.554 0.169 0.000 2.817 94 T HA 0.464 4.814 4.350 -0.000 0.000 0.293 94 T C 0.181 175.074 174.700 0.322 0.000 0.964 94 T CA -0.206 62.023 62.100 0.214 0.000 1.085 94 T CB 0.883 69.823 68.868 0.119 0.000 0.921 94 T HN 0.277 nan 8.240 nan 0.000 0.502 95 W N 2.353 123.701 121.300 0.081 0.000 2.126 95 W HA 0.472 5.132 4.660 -0.000 0.000 0.346 95 W C -0.286 176.319 176.519 0.144 0.000 1.279 95 W CA -0.595 56.828 57.345 0.130 0.000 1.259 95 W CB 0.292 29.844 29.460 0.154 0.000 1.133 95 W HN 0.244 nan 8.180 nan 0.000 0.592 96 V N 4.759 124.913 119.914 0.400 0.000 2.577 96 V HA 0.358 4.478 4.120 -0.000 0.000 0.303 96 V C -0.458 175.913 176.094 0.462 0.000 1.042 96 V CA -1.009 61.502 62.300 0.352 0.000 0.872 96 V CB 1.531 33.454 31.823 0.166 0.000 0.998 96 V HN 0.154 nan 8.190 nan 0.000 0.423 97 I N 4.137 124.975 120.570 0.448 0.000 2.355 97 I HA 0.558 4.727 4.170 -0.000 0.000 0.288 97 I C 0.716 176.999 176.117 0.276 0.000 0.999 97 I CA -0.072 61.425 61.300 0.329 0.000 1.163 97 I CB 1.324 39.477 38.000 0.256 0.000 1.316 97 I HN 0.702 nan 8.210 nan 0.000 0.454 98 G N 4.228 113.168 108.800 0.234 0.000 2.371 98 G HA2 0.332 4.292 3.960 -0.000 0.000 0.326 98 G HA3 0.332 4.292 3.960 -0.000 0.000 0.326 98 G C -0.798 174.151 174.900 0.081 0.000 1.127 98 G CA -0.246 44.987 45.100 0.221 0.000 0.885 98 G HN 0.557 nan 8.290 nan 0.000 0.477 99 D N 1.587 122.036 120.400 0.081 0.000 2.467 99 D HA 0.345 4.985 4.640 -0.000 0.000 0.220 99 D C 0.556 176.906 176.300 0.083 0.000 1.103 99 D CA -0.090 53.933 54.000 0.038 0.000 0.886 99 D CB -0.209 40.598 40.800 0.013 0.000 1.025 99 D HN 0.528 nan 8.370 nan 0.000 0.514 100 R N 1.248 121.802 120.500 0.090 0.000 0.926 100 R HA -0.174 4.166 4.340 -0.000 0.000 0.433 100 R C -0.943 175.483 176.300 0.209 0.000 1.365 100 R CA 0.030 56.204 56.100 0.123 0.000 1.133 100 R CB -0.766 29.582 30.300 0.081 0.000 3.323 100 R HN 0.744 nan 8.270 nan 0.000 0.520 101 H N -0.315 118.787 119.070 0.054 0.000 3.868 101 H HA 0.168 4.724 4.556 -0.000 0.000 0.349 101 H C 0.107 175.445 175.328 0.017 0.000 1.536 101 H CA 0.413 56.510 56.048 0.082 0.000 1.130 101 H CB 0.178 30.012 29.762 0.120 0.000 1.578 101 H HN 0.548 nan 8.280 nan 0.000 0.809 102 D N -0.288 119.776 120.400 -0.560 0.000 2.182 102 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 102 D C 2.000 178.205 176.300 -0.158 0.000 0.986 102 D CA 1.306 55.084 54.000 -0.370 0.000 0.847 102 D CB 0.035 40.669 40.800 -0.276 0.000 0.942 102 D HN 0.240 nan 8.370 nan 0.000 0.467 103 L N -0.087 121.114 121.223 -0.037 0.000 2.127 103 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 103 L C 2.195 179.007 176.870 -0.096 0.000 1.089 103 L CA 1.351 56.181 54.840 -0.017 0.000 0.757 103 L CB -0.602 41.527 42.059 0.117 0.000 0.899 103 L HN -0.064 nan 8.230 nan 0.000 0.434 104 S N -1.462 114.215 115.700 -0.038 0.000 2.368 104 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 104 S C 1.821 176.304 174.600 -0.195 0.000 1.030 104 S CA 1.771 59.941 58.200 -0.051 0.000 0.999 104 S CB -0.309 62.828 63.200 -0.106 0.000 0.844 104 S HN 0.599 nan 8.310 nan 0.000 0.459 105 T N 2.375 116.748 114.554 -0.301 0.000 2.708 105 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 105 T C 1.907 176.498 174.700 -0.181 0.000 1.037 105 T CA 1.238 63.154 62.100 -0.306 0.000 1.146 105 T CB -0.321 68.324 68.868 -0.372 0.000 0.865 105 T HN 0.487 nan 8.240 nan 0.000 0.435 106 Q N 0.609 120.304 119.800 -0.175 0.000 2.084 106 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 106 Q C 2.680 178.521 176.000 -0.265 0.000 0.978 106 Q CA 1.492 57.197 55.803 -0.164 0.000 0.844 106 Q CB -0.286 28.369 28.738 -0.138 0.000 0.898 106 Q HN 0.558 nan 8.270 nan 0.000 0.426 107 A N -0.090 122.472 122.820 -0.431 0.000 1.874 107 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 107 A C 1.686 178.939 177.584 -0.551 0.000 1.189 107 A CA 0.942 52.578 52.037 -0.667 0.000 0.615 107 A CB -0.641 17.470 19.000 -1.482 0.000 0.830 107 A HN 0.315 nan 8.150 nan 0.000 0.443 108 Y N -0.366 119.674 120.300 -0.433 0.000 2.153 108 Y HA -0.128 4.422 4.550 -0.000 0.000 0.289 108 Y C 2.781 178.568 175.900 -0.188 0.000 1.127 108 Y CA 1.860 59.790 58.100 -0.285 0.000 1.131 108 Y CB -0.301 38.085 38.460 -0.123 0.000 0.995 108 Y HN 0.268 nan 8.280 nan 0.000 0.505 109 Q N -0.578 119.235 119.800 0.021 0.000 2.187 109 Q HA 0.038 4.378 4.340 -0.000 0.000 0.199 109 Q C 2.421 178.401 176.000 -0.032 0.000 0.957 109 Q CA 1.230 57.059 55.803 0.043 0.000 0.857 109 Q CB -0.657 28.121 28.738 0.067 0.000 0.929 109 Q HN 0.482 nan 8.270 nan 0.000 0.453 110 G N -0.445 108.297 108.800 -0.098 0.000 2.496 110 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.214 110 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.214 110 G C 1.352 176.148 174.900 -0.172 0.000 1.234 110 G CA 0.588 45.619 45.100 -0.115 0.000 0.807 110 G HN 0.472 nan 8.290 nan 0.000 0.543 111 G N 0.539 109.178 108.800 -0.268 0.000 2.404 111 G HA2 0.140 4.100 3.960 -0.000 0.000 0.214 111 G HA3 0.140 4.100 3.960 -0.000 0.000 0.214 111 G C 1.780 176.428 174.900 -0.420 0.000 1.189 111 G CA 1.434 46.337 45.100 -0.328 0.000 0.789 111 G HN 0.618 nan 8.290 nan 0.000 0.533 112 G N 0.286 108.698 108.800 -0.646 0.000 2.404 112 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.215 112 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.215 112 G C 1.951 176.635 174.900 -0.360 0.000 1.174 112 G CA 0.456 44.908 45.100 -1.080 0.000 0.780 112 G HN 0.235 nan 8.290 nan 0.000 0.537 113 R N 0.102 120.568 120.500 -0.055 0.000 2.153 113 R HA 0.108 4.448 4.340 -0.000 0.000 0.218 113 R C 1.888 178.197 176.300 0.015 0.000 1.072 113 R CA 0.830 56.992 56.100 0.104 0.000 0.990 113 R CB -0.580 29.808 30.300 0.146 0.000 0.889 113 R HN 0.542 nan 8.270 nan 0.000 0.452 114 G N 0.939 109.711 108.800 -0.048 0.000 2.131 114 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.223 114 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.223 114 G C 0.197 175.082 174.900 -0.025 0.000 0.990 114 G CA -0.199 44.873 45.100 -0.047 0.000 0.671 114 G HN 0.178 nan 8.290 nan 0.000 0.521 115 I N 1.066 121.629 120.570 -0.013 0.000 2.648 115 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 115 I C 0.900 177.009 176.117 -0.013 0.000 1.153 115 I CA -0.130 61.171 61.300 0.002 0.000 1.426 115 I CB 0.544 38.560 38.000 0.026 0.000 1.381 115 I HN 0.243 nan 8.210 nan 0.000 0.571 116 D N 4.971 125.366 120.400 -0.009 0.000 2.531 116 D HA -0.063 4.577 4.640 -0.000 0.000 0.239 116 D C 1.180 177.470 176.300 -0.016 0.000 1.144 116 D CA 0.352 54.342 54.000 -0.016 0.000 0.869 116 D CB 0.833 41.626 40.800 -0.011 0.000 1.160 116 D HN 0.447 nan 8.370 nan 0.000 0.484 117 Q N 1.905 121.689 119.800 -0.028 0.000 2.135 117 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 117 Q C 2.334 178.323 176.000 -0.017 0.000 0.981 117 Q CA 1.961 57.746 55.803 -0.029 0.000 0.856 117 Q CB -0.415 28.299 28.738 -0.040 0.000 0.902 117 Q HN 0.851 nan 8.270 nan 0.000 0.425 118 H N 0.843 119.903 119.070 -0.017 0.000 2.321 118 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 118 H C 1.849 177.170 175.328 -0.012 0.000 1.087 118 H CA 1.795 57.835 56.048 -0.014 0.000 1.319 118 H CB -0.532 29.222 29.762 -0.014 0.000 1.379 118 H HN 0.153 nan 8.280 nan 0.000 0.501 119 M N 0.445 120.039 119.600 -0.009 0.000 2.080 119 M HA -0.074 4.406 4.480 -0.000 0.000 0.260 119 M C 2.442 178.740 176.300 -0.004 0.000 1.068 119 M CA 1.607 56.902 55.300 -0.008 0.000 1.109 119 M CB -0.671 31.929 32.600 -0.000 0.000 1.342 119 M HN 0.559 nan 8.290 nan 0.000 0.405 120 L N -0.058 121.174 121.223 0.015 0.000 2.083 120 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 120 L C 2.675 179.565 176.870 0.033 0.000 1.083 120 L CA 1.224 56.094 54.840 0.051 0.000 0.752 120 L CB -0.981 41.110 42.059 0.053 0.000 0.899 120 L HN 0.354 nan 8.230 nan 0.000 0.433 121 A N -0.003 122.823 122.820 0.009 0.000 1.873 121 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 121 A C 2.467 180.041 177.584 -0.017 0.000 1.186 121 A CA 2.265 54.305 52.037 0.004 0.000 0.616 121 A CB -0.962 18.036 19.000 -0.003 0.000 0.823 121 A HN 0.494 nan 8.150 nan 0.000 0.442 122 T N -1.465 113.070 114.554 -0.030 0.000 2.821 122 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 122 T C 1.862 176.506 174.700 -0.093 0.000 1.046 122 T CA 1.416 63.488 62.100 -0.046 0.000 1.139 122 T CB -0.492 68.353 68.868 -0.038 0.000 0.871 122 T HN 0.291 nan 8.240 nan 0.000 0.454 123 L N 0.478 121.618 121.223 -0.138 0.000 2.017 123 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 123 L C 3.232 179.851 176.870 -0.419 0.000 1.073 123 L CA 1.938 56.591 54.840 -0.312 0.000 0.745 123 L CB -0.571 41.246 42.059 -0.404 0.000 0.894 123 L HN 0.333 nan 8.230 nan 0.000 0.432 124 R N 0.256 120.610 120.500 -0.243 0.000 2.083 124 R HA -0.210 4.129 4.340 -0.000 0.000 0.237 124 R C 1.792 178.074 176.300 -0.029 0.000 1.137 124 R CA 2.213 58.275 56.100 -0.062 0.000 0.951 124 R CB -0.203 30.170 30.300 0.122 0.000 0.851 124 R HN 0.343 nan 8.270 nan 0.000 0.434 125 D N 0.336 120.718 120.400 -0.029 0.000 2.117 125 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 125 D C 1.790 178.077 176.300 -0.022 0.000 0.982 125 D CA 1.511 55.509 54.000 -0.003 0.000 0.828 125 D CB -0.343 40.455 40.800 -0.002 0.000 0.967 125 D HN 0.429 nan 8.370 nan 0.000 0.464 126 A N 0.530 123.309 122.820 -0.068 0.000 1.902 126 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 126 A C 2.448 179.992 177.584 -0.067 0.000 1.181 126 A CA 1.258 53.254 52.037 -0.069 0.000 0.623 126 A CB -0.531 18.411 19.000 -0.096 0.000 0.818 126 A HN 0.163 nan 8.150 nan 0.000 0.443 127 V N -0.783 119.064 119.914 -0.112 0.000 2.379 127 V HA -0.040 4.080 4.120 -0.000 0.000 0.243 127 V C 2.144 178.254 176.094 0.027 0.000 1.035 127 V CA 1.604 63.864 62.300 -0.068 0.000 1.035 127 V CB -0.449 31.275 31.823 -0.165 0.000 0.673 127 V HN 0.513 nan 8.190 nan 0.000 0.457 128 L N -0.895 120.373 121.223 0.074 0.000 2.638 128 L HA 0.512 4.852 4.340 -0.000 0.000 0.232 128 L C 1.519 178.484 176.870 0.159 0.000 1.099 128 L CA 0.635 55.567 54.840 0.154 0.000 0.883 128 L CB -0.155 42.075 42.059 0.285 0.000 1.136 128 L HN 0.491 nan 8.230 nan 0.000 0.492 129 G N 2.218 111.079 108.800 0.102 0.000 2.556 129 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.283 129 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.283 129 G C 0.335 175.309 174.900 0.124 0.000 1.177 129 G CA 0.406 45.562 45.100 0.093 0.000 0.978 129 G HN 0.455 nan 8.290 nan 0.000 0.554 130 D N 0.257 120.736 120.400 0.132 0.000 2.340 130 D HA 0.241 4.880 4.640 -0.000 0.000 0.217 130 D C 0.830 177.227 176.300 0.162 0.000 1.081 130 D CA -0.157 53.915 54.000 0.120 0.000 0.842 130 D CB -0.166 40.683 40.800 0.082 0.000 0.934 130 D HN 0.381 nan 8.370 nan 0.000 0.511 131 F N 2.670 122.674 119.950 0.090 0.000 2.578 131 F HA 0.244 4.771 4.527 -0.000 0.000 0.381 131 F C 0.294 176.195 175.800 0.169 0.000 1.069 131 F CA 0.014 58.085 58.000 0.117 0.000 1.231 131 F CB 0.379 39.453 39.000 0.122 0.000 1.086 131 F HN -0.245 nan 8.300 nan 0.000 0.564 132 R N 5.097 125.294 120.500 -0.504 0.000 2.739 132 R HA 0.387 4.727 4.340 -0.000 0.000 0.271 132 R C -2.874 173.142 176.300 -0.473 0.000 1.010 132 R CA -2.004 53.909 56.100 -0.311 0.000 0.897 132 R CB 1.306 31.544 30.300 -0.103 0.000 1.236 132 R HN 0.342 nan 8.270 nan 0.000 0.466 133 P HA 0.152 nan 4.420 nan 0.000 0.275 133 P C -0.119 177.021 177.300 -0.268 0.000 1.228 133 P CA -0.250 62.576 63.100 -0.457 0.000 0.786 133 P CB 0.723 32.038 31.700 -0.642 0.000 0.927 134 D N 0.589 120.869 120.400 -0.200 0.000 2.277 134 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 134 D C 0.406 176.618 176.300 -0.147 0.000 0.962 134 D CA 1.196 55.163 54.000 -0.056 0.000 0.865 134 D CB 0.307 41.168 40.800 0.101 0.000 0.939 134 D HN 0.144 nan 8.370 nan 0.000 0.510 135 L N -0.147 120.840 121.223 -0.395 0.000 2.513 135 L HA 0.333 4.673 4.340 -0.000 0.000 0.261 135 L C -1.447 175.186 176.870 -0.395 0.000 0.945 135 L CA -0.153 54.343 54.840 -0.574 0.000 0.848 135 L CB 2.629 43.867 42.059 -1.369 0.000 1.334 135 L HN -0.350 nan 8.230 nan 0.000 0.407 136 T N 5.360 119.783 114.554 -0.218 0.000 2.886 136 T HA 0.621 4.971 4.350 -0.000 0.000 0.292 136 T C -0.878 173.790 174.700 -0.053 0.000 1.012 136 T CA -0.314 61.701 62.100 -0.142 0.000 0.982 136 T CB 1.333 70.158 68.868 -0.072 0.000 1.018 136 T HN 0.483 nan 8.240 nan 0.000 0.451 137 L N 3.764 124.941 121.223 -0.076 0.000 2.301 137 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 137 L C -0.978 175.870 176.870 -0.036 0.000 1.022 137 L CA -1.070 53.736 54.840 -0.056 0.000 0.854 137 L CB 0.532 42.520 42.059 -0.120 0.000 1.226 137 L HN 0.643 nan 8.230 nan 0.000 0.429 138 Y N 5.097 125.337 120.300 -0.100 0.000 2.425 138 Y HA 0.419 4.969 4.550 -0.000 0.000 0.347 138 Y C -0.459 175.335 175.900 -0.176 0.000 0.976 138 Y CA -0.906 57.085 58.100 -0.182 0.000 1.190 138 Y CB 0.608 38.962 38.460 -0.176 0.000 1.136 138 Y HN 0.385 nan 8.280 nan 0.000 0.517 139 L N 6.755 127.484 121.223 -0.824 0.000 2.295 139 L HA 0.206 4.546 4.340 -0.000 0.000 0.288 139 L C -0.223 176.058 176.870 -0.982 0.000 1.079 139 L CA -0.421 53.999 54.840 -0.700 0.000 0.830 139 L CB 0.256 42.093 42.059 -0.369 0.000 1.200 139 L HN 0.607 nan 8.230 nan 0.000 0.438 140 D N 3.057 122.925 120.400 -0.887 0.000 2.317 140 D HA 0.371 5.011 4.640 -0.000 0.000 0.252 140 D C -0.844 175.317 176.300 -0.231 0.000 1.174 140 D CA 0.088 53.765 54.000 -0.539 0.000 0.866 140 D CB 1.452 42.122 40.800 -0.217 0.000 1.127 140 D HN 0.166 nan 8.370 nan 0.000 0.467 141 V N 3.263 123.098 119.914 -0.131 0.000 3.007 141 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 141 V C -0.169 175.923 176.094 -0.005 0.000 1.120 141 V CA -0.463 61.795 62.300 -0.069 0.000 0.980 141 V CB 2.156 33.929 31.823 -0.082 0.000 1.033 141 V HN 0.789 nan 8.190 nan 0.000 0.429 142 T N 3.418 117.981 114.554 0.015 0.000 2.918 142 T HA 0.334 4.684 4.350 -0.000 0.000 0.302 142 T C -1.889 172.851 174.700 0.067 0.000 1.045 142 T CA -0.877 61.260 62.100 0.061 0.000 1.114 142 T CB 1.108 70.020 68.868 0.073 0.000 0.965 142 T HN 0.557 nan 8.240 nan 0.000 0.540 143 P HA -0.078 nan 4.420 nan 0.000 0.215 143 P C 1.223 178.583 177.300 0.100 0.000 1.153 143 P CA 1.092 64.260 63.100 0.113 0.000 0.853 143 P CB 0.060 31.887 31.700 0.213 0.000 0.788 144 E N -0.806 119.500 120.200 0.176 0.000 2.110 144 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 144 E C 2.000 178.618 176.600 0.030 0.000 0.988 144 E CA 0.904 57.368 56.400 0.106 0.000 0.804 144 E CB -1.056 28.690 29.700 0.077 0.000 0.745 144 E HN 0.032 nan 8.360 nan 0.000 0.458 145 V N 0.431 120.356 119.914 0.018 0.000 2.453 145 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 145 V C 2.185 178.260 176.094 -0.033 0.000 1.048 145 V CA 1.851 64.146 62.300 -0.008 0.000 1.049 145 V CB -0.835 30.982 31.823 -0.009 0.000 0.672 145 V HN 0.438 nan 8.190 nan 0.000 0.457 146 G N -0.109 108.659 108.800 -0.053 0.000 2.421 146 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 146 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 146 G C 1.571 176.397 174.900 -0.123 0.000 1.171 146 G CA 1.137 46.183 45.100 -0.091 0.000 0.775 146 G HN 0.421 nan 8.290 nan 0.000 0.543 147 L N 0.995 122.119 121.223 -0.164 0.000 2.046 147 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 147 L C 2.685 179.523 176.870 -0.052 0.000 1.077 147 L CA 2.427 57.180 54.840 -0.146 0.000 0.747 147 L CB -0.534 41.457 42.059 -0.114 0.000 0.896 147 L HN 0.267 nan 8.230 nan 0.000 0.432 148 K N -0.363 120.019 120.400 -0.029 0.000 2.044 148 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 148 K C 2.227 178.818 176.600 -0.016 0.000 1.049 148 K CA 1.871 58.151 56.287 -0.012 0.000 0.927 148 K CB -0.151 32.344 32.500 -0.008 0.000 0.713 148 K HN 0.349 nan 8.250 nan 0.000 0.443 149 R N -0.067 120.418 120.500 -0.025 0.000 2.075 149 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 149 R C 2.494 178.784 176.300 -0.018 0.000 1.126 149 R CA 1.153 57.240 56.100 -0.022 0.000 0.963 149 R CB -0.367 29.916 30.300 -0.027 0.000 0.858 149 R HN 0.286 nan 8.270 nan 0.000 0.435 150 A N 1.383 124.188 122.820 -0.026 0.000 1.902 150 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 150 A C 2.094 179.678 177.584 -0.000 0.000 1.181 150 A CA 1.284 53.313 52.037 -0.014 0.000 0.623 150 A CB -0.350 18.635 19.000 -0.024 0.000 0.818 150 A HN 0.214 nan 8.150 nan 0.000 0.443 151 R N -0.638 119.862 120.500 0.000 0.000 2.092 151 R HA -0.013 4.326 4.340 -0.000 0.000 0.231 151 R C 2.386 178.690 176.300 0.007 0.000 1.119 151 R CA 1.062 57.168 56.100 0.010 0.000 0.970 151 R CB -0.405 29.904 30.300 0.014 0.000 0.864 151 R HN 0.505 nan 8.270 nan 0.000 0.440 152 A N 1.067 123.888 122.820 0.002 0.000 2.015 152 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 152 A C 2.085 179.670 177.584 0.003 0.000 1.163 152 A CA 1.065 53.103 52.037 0.002 0.000 0.646 152 A CB -0.378 18.621 19.000 -0.002 0.000 0.806 152 A HN 0.212 nan 8.150 nan 0.000 0.448 153 R N -1.040 119.462 120.500 0.002 0.000 2.090 153 R HA 0.211 4.551 4.340 -0.000 0.000 0.228 153 R C 1.033 177.338 176.300 0.008 0.000 1.110 153 R CA 1.202 57.305 56.100 0.004 0.000 0.973 153 R CB -0.062 30.240 30.300 0.004 0.000 0.869 153 R HN 0.581 nan 8.270 nan 0.000 0.440 154 G N -0.421 108.386 108.800 0.010 0.000 2.398 154 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.251 154 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.251 154 G C -1.663 173.246 174.900 0.016 0.000 1.277 154 G CA -0.867 44.241 45.100 0.012 0.000 0.927 154 G HN 0.099 nan 8.290 nan 0.000 0.477 155 E N 0.526 120.736 120.200 0.017 0.000 2.413 155 E HA 0.294 4.644 4.350 -0.000 0.000 0.263 155 E C 0.166 176.782 176.600 0.026 0.000 1.015 155 E CA 0.087 56.499 56.400 0.020 0.000 0.916 155 E CB 0.881 30.591 29.700 0.017 0.000 0.947 155 E HN 0.419 nan 8.360 nan 0.000 0.440 156 L N 2.802 124.045 121.223 0.032 0.000 2.326 156 L HA 0.133 4.473 4.340 -0.000 0.000 0.278 156 L C 0.762 177.658 176.870 0.042 0.000 1.092 156 L CA -0.919 53.948 54.840 0.045 0.000 0.810 156 L CB 0.482 42.579 42.059 0.062 0.000 1.153 156 L HN 0.478 nan 8.230 nan 0.000 0.439 157 D N 1.362 121.791 120.400 0.048 0.000 2.372 157 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 157 D C 1.117 177.437 176.300 0.034 0.000 1.297 157 D CA -0.473 53.550 54.000 0.038 0.000 0.958 157 D CB 0.690 41.517 40.800 0.044 0.000 1.114 157 D HN 0.428 nan 8.370 nan 0.000 0.496 158 R N -0.389 120.120 120.500 0.015 0.000 2.091 158 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 158 R C 2.026 178.309 176.300 -0.028 0.000 1.136 158 R CA 1.390 57.484 56.100 -0.009 0.000 0.959 158 R CB -0.362 29.925 30.300 -0.021 0.000 0.856 158 R HN 0.655 nan 8.270 nan 0.000 0.437 159 I N 0.201 120.771 120.570 -0.001 0.000 2.353 159 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 159 I C 2.096 178.240 176.117 0.044 0.000 1.119 159 I CA 0.936 62.211 61.300 -0.041 0.000 1.417 159 I CB -0.142 37.894 38.000 0.060 0.000 1.078 159 I HN 0.175 nan 8.210 nan 0.000 0.421 160 E N 0.998 121.311 120.200 0.188 0.000 2.409 160 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 160 E C 1.771 178.572 176.600 0.335 0.000 1.024 160 E CA 0.926 57.548 56.400 0.370 0.000 0.861 160 E CB -0.052 29.770 29.700 0.203 0.000 0.788 160 E HN 0.448 nan 8.360 nan 0.000 0.521 161 Q N 0.108 119.989 119.800 0.134 0.000 2.415 161 Q HA 0.001 4.341 4.340 -0.000 0.000 0.206 161 Q C 0.069 176.080 176.000 0.019 0.000 0.946 161 Q CA 0.068 55.922 55.803 0.085 0.000 0.951 161 Q CB 0.325 29.077 28.738 0.024 0.000 1.026 161 Q HN 0.206 nan 8.270 nan 0.000 0.510 162 E N 1.334 121.466 120.200 -0.112 0.000 2.416 162 E HA 0.033 4.383 4.350 -0.000 0.000 0.254 162 E C 0.301 176.800 176.600 -0.169 0.000 1.241 162 E CA 0.101 56.258 56.400 -0.404 0.000 0.969 162 E CB 0.639 29.616 29.700 -1.204 0.000 0.999 162 E HN 0.168 nan 8.360 nan 0.000 0.481 163 S N -0.129 115.487 115.700 -0.141 0.000 2.624 163 S HA 0.080 4.550 4.470 -0.000 0.000 0.263 163 S C 1.086 175.782 174.600 0.159 0.000 1.287 163 S CA -0.532 57.709 58.200 0.067 0.000 0.990 163 S CB 0.285 63.532 63.200 0.078 0.000 0.950 163 S HN 0.547 nan 8.310 nan 0.000 0.561 164 F N 1.163 121.227 119.950 0.190 0.000 2.134 164 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 164 F C 1.751 177.660 175.800 0.182 0.000 1.097 164 F CA 1.867 60.027 58.000 0.266 0.000 1.264 164 F CB -0.620 38.483 39.000 0.171 0.000 1.001 164 F HN 0.598 nan 8.300 nan 0.000 0.479 165 D N 0.154 120.523 120.400 -0.053 0.000 2.182 165 D HA -0.234 4.405 4.640 -0.000 0.000 0.201 165 D C 2.099 178.252 176.300 -0.245 0.000 0.986 165 D CA 1.500 55.383 54.000 -0.196 0.000 0.847 165 D CB -0.640 40.175 40.800 0.026 0.000 0.942 165 D HN 0.431 nan 8.370 nan 0.000 0.467 166 F N 0.852 120.604 119.950 -0.330 0.000 2.146 166 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 166 F C 1.915 177.443 175.800 -0.454 0.000 1.096 166 F CA 1.220 58.976 58.000 -0.407 0.000 1.275 166 F CB -0.281 38.404 39.000 -0.525 0.000 1.008 166 F HN -0.212 nan 8.300 nan 0.000 0.480 167 F N 0.541 120.456 119.950 -0.059 0.000 2.206 167 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 167 F C 2.428 178.009 175.800 -0.366 0.000 1.090 167 F CA 1.434 59.333 58.000 -0.168 0.000 1.323 167 F CB -1.531 37.466 39.000 -0.006 0.000 1.028 167 F HN 0.093 nan 8.300 nan 0.000 0.492 168 N N 0.464 118.917 118.700 -0.411 0.000 2.043 168 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 168 N C 2.097 177.426 175.510 -0.301 0.000 1.037 168 N CA 1.095 53.866 53.050 -0.465 0.000 0.851 168 N CB 0.018 38.011 38.487 -0.823 0.000 1.027 168 N HN 0.201 nan 8.380 nan 0.000 0.422 169 R N -0.243 120.046 120.500 -0.352 0.000 2.096 169 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 169 R C 2.155 178.222 176.300 -0.388 0.000 1.127 169 R CA 1.580 57.482 56.100 -0.329 0.000 0.968 169 R CB -0.435 29.655 30.300 -0.351 0.000 0.861 169 R HN 0.305 nan 8.270 nan 0.000 0.440 170 T N 0.586 114.823 114.554 -0.528 0.000 2.777 170 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 170 T C 1.763 176.255 174.700 -0.348 0.000 1.040 170 T CA 1.178 62.910 62.100 -0.613 0.000 1.141 170 T CB -0.139 68.190 68.868 -0.899 0.000 0.868 170 T HN 0.298 nan 8.240 nan 0.000 0.444 171 R N 1.007 121.417 120.500 -0.151 0.000 2.080 171 R HA -0.085 4.255 4.340 -0.000 0.000 0.236 171 R C 2.632 178.922 176.300 -0.017 0.000 1.137 171 R CA 1.599 57.725 56.100 0.043 0.000 0.943 171 R CB -0.563 29.766 30.300 0.048 0.000 0.846 171 R HN 0.352 nan 8.270 nan 0.000 0.431 172 A N 1.135 123.903 122.820 -0.086 0.000 1.892 172 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 172 A C 2.202 179.711 177.584 -0.125 0.000 1.188 172 A CA 1.886 53.870 52.037 -0.087 0.000 0.631 172 A CB -0.612 18.329 19.000 -0.099 0.000 0.822 172 A HN 0.353 nan 8.150 nan 0.000 0.447 173 R N -1.698 118.687 120.500 -0.193 0.000 2.120 173 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 173 R C 1.752 177.908 176.300 -0.240 0.000 1.123 173 R CA 1.468 57.434 56.100 -0.224 0.000 0.975 173 R CB -0.890 29.235 30.300 -0.291 0.000 0.866 173 R HN 0.575 nan 8.270 nan 0.000 0.446 174 Y N 0.217 120.294 120.300 -0.370 0.000 2.114 174 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 174 Y C 1.973 177.526 175.900 -0.577 0.000 1.143 174 Y CA 1.790 59.532 58.100 -0.596 0.000 1.135 174 Y CB -0.422 37.448 38.460 -0.984 0.000 0.980 174 Y HN 0.008 nan 8.280 nan 0.000 0.499 175 L N -0.527 120.557 121.223 -0.231 0.000 2.017 175 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 175 L C 2.440 179.259 176.870 -0.086 0.000 1.073 175 L CA 1.892 56.666 54.840 -0.111 0.000 0.745 175 L CB -0.580 41.474 42.059 -0.009 0.000 0.894 175 L HN 0.155 nan 8.230 nan 0.000 0.432 176 E N 0.536 120.680 120.200 -0.092 0.000 2.058 176 E HA -0.239 4.110 4.350 -0.000 0.000 0.194 176 E C 2.193 178.744 176.600 -0.081 0.000 0.997 176 E CA 1.444 57.796 56.400 -0.079 0.000 0.801 176 E CB -0.174 29.473 29.700 -0.087 0.000 0.746 176 E HN 0.396 nan 8.360 nan 0.000 0.450 177 L N -0.152 121.008 121.223 -0.104 0.000 2.156 177 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 177 L C 2.526 179.353 176.870 -0.072 0.000 1.095 177 L CA 0.800 55.587 54.840 -0.088 0.000 0.770 177 L CB -0.425 41.571 42.059 -0.105 0.000 0.914 177 L HN 0.235 nan 8.230 nan 0.000 0.439 178 A N 0.195 122.967 122.820 -0.080 0.000 1.930 178 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 178 A C 2.515 180.068 177.584 -0.052 0.000 1.175 178 A CA 1.412 53.415 52.037 -0.056 0.000 0.627 178 A CB -0.559 18.422 19.000 -0.031 0.000 0.815 178 A HN 0.360 nan 8.150 nan 0.000 0.443 179 A N -0.561 122.231 122.820 -0.046 0.000 2.070 179 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 179 A C 1.947 179.506 177.584 -0.042 0.000 1.159 179 A CA 1.521 53.534 52.037 -0.039 0.000 0.656 179 A CB -0.409 18.572 19.000 -0.032 0.000 0.800 179 A HN 0.687 nan 8.150 nan 0.000 0.453 180 Q N -1.057 118.716 119.800 -0.045 0.000 2.392 180 Q HA 0.082 4.422 4.340 -0.000 0.000 0.203 180 Q C -0.467 175.509 176.000 -0.041 0.000 0.917 180 Q CA 0.232 56.012 55.803 -0.039 0.000 0.939 180 Q CB 0.494 29.210 28.738 -0.038 0.000 1.063 180 Q HN 0.482 nan 8.270 nan 0.000 0.516 181 D N 0.140 120.508 120.400 -0.053 0.000 2.620 181 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 181 D C 0.175 176.418 176.300 -0.094 0.000 1.207 181 D CA -0.301 53.664 54.000 -0.057 0.000 0.884 181 D CB 1.198 41.968 40.800 -0.050 0.000 1.262 181 D HN -0.201 nan 8.370 nan 0.000 0.552 182 K N 0.969 121.317 120.400 -0.086 0.000 2.439 182 K HA -0.032 4.288 4.320 -0.000 0.000 0.197 182 K C 1.409 177.877 176.600 -0.220 0.000 1.041 182 K CA 0.475 56.680 56.287 -0.136 0.000 0.970 182 K CB 0.199 32.664 32.500 -0.058 0.000 0.773 182 K HN 0.383 nan 8.250 nan 0.000 0.479 183 S N 0.108 115.734 115.700 -0.123 0.000 2.575 183 S HA 0.140 4.610 4.470 -0.000 0.000 0.215 183 S C 0.751 175.301 174.600 -0.083 0.000 0.966 183 S CA -0.285 57.880 58.200 -0.060 0.000 0.911 183 S CB -0.176 63.022 63.200 -0.004 0.000 0.780 183 S HN 0.079 nan 8.310 nan 0.000 0.514 184 I N 3.327 123.800 120.570 -0.162 0.000 2.359 184 I HA 0.326 4.496 4.170 -0.000 0.000 0.284 184 I C -0.262 175.772 176.117 -0.138 0.000 1.018 184 I CA -0.593 60.666 61.300 -0.068 0.000 1.173 184 I CB 0.778 38.754 38.000 -0.040 0.000 1.326 184 I HN 0.246 nan 8.210 nan 0.000 0.462 185 H N 4.573 123.627 119.070 -0.026 0.000 2.527 185 H HA 0.245 4.800 4.556 -0.000 0.000 0.321 185 H C -0.258 175.087 175.328 0.028 0.000 1.087 185 H CA -0.495 55.550 56.048 -0.005 0.000 1.337 185 H CB 1.476 31.219 29.762 -0.031 0.000 1.440 185 H HN 0.382 nan 8.280 nan 0.000 0.490 186 T N 5.485 120.118 114.554 0.133 0.000 2.747 186 T HA 0.197 4.546 4.350 -0.000 0.000 0.301 186 T C 0.841 175.558 174.700 0.029 0.000 0.952 186 T CA -0.539 61.641 62.100 0.134 0.000 0.983 186 T CB -0.154 68.806 68.868 0.154 0.000 0.930 186 T HN 0.307 nan 8.240 nan 0.000 0.494 187 I N 3.186 123.709 120.570 -0.077 0.000 2.342 187 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 187 I C 0.614 176.642 176.117 -0.149 0.000 1.010 187 I CA -0.684 60.553 61.300 -0.105 0.000 1.308 187 I CB 1.148 39.067 38.000 -0.134 0.000 1.400 187 I HN 0.519 nan 8.210 nan 0.000 0.488 188 D N 6.276 126.621 120.400 -0.090 0.000 2.348 188 D HA 0.211 4.851 4.640 -0.000 0.000 0.259 188 D C 0.507 176.746 176.300 -0.101 0.000 1.296 188 D CA 0.001 53.950 54.000 -0.086 0.000 0.931 188 D CB 0.932 41.703 40.800 -0.047 0.000 1.067 188 D HN 0.634 nan 8.370 nan 0.000 0.503 189 A N 3.074 125.812 122.820 -0.138 0.000 2.577 189 A HA 0.137 4.457 4.320 -0.000 0.000 0.280 189 A C 1.337 178.867 177.584 -0.089 0.000 1.331 189 A CA -0.041 51.921 52.037 -0.125 0.000 0.935 189 A CB -0.261 18.636 19.000 -0.173 0.000 1.082 189 A HN 0.509 nan 8.150 nan 0.000 0.525 190 T N -3.487 111.028 114.554 -0.066 0.000 3.054 190 T HA 0.196 4.545 4.350 -0.000 0.000 0.255 190 T C 0.440 175.119 174.700 -0.035 0.000 1.035 190 T CA -0.219 61.855 62.100 -0.043 0.000 0.941 190 T CB 0.083 68.934 68.868 -0.028 0.000 1.026 190 T HN 0.216 nan 8.240 nan 0.000 0.533 191 Q N 2.048 121.824 119.800 -0.040 0.000 2.212 191 Q HA 0.498 4.837 4.340 -0.000 0.000 0.238 191 Q C -2.571 173.409 176.000 -0.032 0.000 0.955 191 Q CA -2.552 53.231 55.803 -0.032 0.000 0.906 191 Q CB 0.593 29.311 28.738 -0.033 0.000 1.215 191 Q HN 0.191 nan 8.270 nan 0.000 0.478 192 P HA 0.010 nan 4.420 nan 0.000 0.268 192 P C 0.858 178.141 177.300 -0.028 0.000 1.208 192 P CA 0.043 63.129 63.100 -0.024 0.000 0.777 192 P CB 0.553 32.242 31.700 -0.019 0.000 0.875 193 L N 1.223 122.429 121.223 -0.028 0.000 2.021 193 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 193 L C 2.055 178.908 176.870 -0.029 0.000 1.074 193 L CA 1.908 56.730 54.840 -0.031 0.000 0.760 193 L CB -0.505 41.538 42.059 -0.027 0.000 0.889 193 L HN 0.462 nan 8.230 nan 0.000 0.433 194 E N -0.450 119.736 120.200 -0.023 0.000 2.110 194 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 194 E C 2.179 178.766 176.600 -0.021 0.000 0.988 194 E CA 1.269 57.657 56.400 -0.020 0.000 0.804 194 E CB -0.238 29.453 29.700 -0.015 0.000 0.745 194 E HN 0.519 nan 8.360 nan 0.000 0.458 195 A N 0.446 123.252 122.820 -0.023 0.000 1.873 195 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 195 A C 2.461 180.026 177.584 -0.031 0.000 1.186 195 A CA 1.264 53.287 52.037 -0.024 0.000 0.616 195 A CB -0.705 18.281 19.000 -0.024 0.000 0.823 195 A HN 0.138 nan 8.150 nan 0.000 0.442 196 V N 0.429 120.320 119.914 -0.038 0.000 2.287 196 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 196 V C 2.673 178.739 176.094 -0.047 0.000 1.053 196 V CA 2.318 64.588 62.300 -0.050 0.000 1.027 196 V CB -0.854 30.933 31.823 -0.060 0.000 0.646 196 V HN 0.575 nan 8.190 nan 0.000 0.447 197 M N -0.206 119.370 119.600 -0.039 0.000 2.202 197 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 197 M C 1.988 178.272 176.300 -0.027 0.000 1.063 197 M CA 2.170 57.449 55.300 -0.034 0.000 1.097 197 M CB -0.722 31.862 32.600 -0.027 0.000 1.382 197 M HN 0.396 nan 8.290 nan 0.000 0.413 198 D N 0.506 120.892 120.400 -0.023 0.000 2.123 198 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 198 D C 1.976 178.266 176.300 -0.018 0.000 0.976 198 D CA 1.533 55.523 54.000 -0.017 0.000 0.831 198 D CB 0.139 40.930 40.800 -0.014 0.000 0.974 198 D HN 0.248 nan 8.370 nan 0.000 0.469 199 A N 0.347 123.152 122.820 -0.025 0.000 1.883 199 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 199 A C 2.378 179.943 177.584 -0.033 0.000 1.186 199 A CA 1.418 53.438 52.037 -0.028 0.000 0.624 199 A CB -0.925 18.054 19.000 -0.036 0.000 0.822 199 A HN 0.378 nan 8.150 nan 0.000 0.444 200 I N -1.317 119.228 120.570 -0.042 0.000 2.179 200 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 200 I C 2.758 178.859 176.117 -0.026 0.000 1.088 200 I CA 1.752 63.022 61.300 -0.050 0.000 1.357 200 I CB -0.368 37.598 38.000 -0.056 0.000 1.051 200 I HN 0.351 nan 8.210 nan 0.000 0.409 201 R N 0.488 120.981 120.500 -0.012 0.000 2.091 201 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 201 R C 2.535 178.851 176.300 0.026 0.000 1.136 201 R CA 2.298 58.403 56.100 0.008 0.000 0.959 201 R CB -0.362 29.941 30.300 0.005 0.000 0.856 201 R HN 0.493 nan 8.270 nan 0.000 0.437 202 T N -1.907 112.658 114.554 0.019 0.000 2.812 202 T HA -0.075 4.274 4.350 -0.000 0.000 0.264 202 T C 1.825 176.564 174.700 0.065 0.000 1.042 202 T CA 1.823 63.946 62.100 0.039 0.000 1.140 202 T CB -0.389 68.489 68.868 0.016 0.000 0.870 202 T HN 0.219 nan 8.240 nan 0.000 0.445 203 T N 1.757 116.322 114.554 0.018 0.000 2.665 203 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 203 T C 2.041 176.769 174.700 0.046 0.000 1.035 203 T CA 1.636 63.726 62.100 -0.016 0.000 1.151 203 T CB -0.722 68.059 68.868 -0.144 0.000 0.862 203 T HN 0.264 nan 8.240 nan 0.000 0.438 204 V N 1.404 121.347 119.914 0.048 0.000 2.295 204 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 204 V C 2.801 179.046 176.094 0.251 0.000 1.049 204 V CA 2.128 64.524 62.300 0.160 0.000 1.024 204 V CB -1.168 30.719 31.823 0.108 0.000 0.648 204 V HN 0.546 nan 8.190 nan 0.000 0.447 205 T N -1.102 113.547 114.554 0.159 0.000 2.684 205 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 205 T C 1.854 176.642 174.700 0.147 0.000 1.036 205 T CA 1.941 64.120 62.100 0.131 0.000 1.148 205 T CB -0.474 68.449 68.868 0.093 0.000 0.863 205 T HN 0.621 nan 8.240 nan 0.000 0.436 206 H N -0.950 118.174 119.070 0.091 0.000 2.293 206 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 206 H C 2.380 177.783 175.328 0.126 0.000 1.082 206 H CA 2.104 58.205 56.048 0.088 0.000 1.308 206 H CB -0.402 29.411 29.762 0.084 0.000 1.375 206 H HN 0.540 nan 8.280 nan 0.000 0.495 207 W N 1.747 123.021 121.300 -0.043 0.000 2.321 207 W HA -0.211 4.449 4.660 -0.000 0.000 0.306 207 W C 2.280 178.768 176.519 -0.052 0.000 1.217 207 W CA 1.976 59.281 57.345 -0.066 0.000 1.257 207 W CB -0.714 28.733 29.460 -0.021 0.000 1.145 207 W HN -0.005 nan 8.180 nan 0.000 0.509 208 V N 1.559 121.410 119.914 -0.104 0.000 2.358 208 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 208 V C 2.646 178.596 176.094 -0.240 0.000 1.047 208 V CA 2.318 64.448 62.300 -0.283 0.000 1.035 208 V CB -0.944 30.870 31.823 -0.015 0.000 0.658 208 V HN 0.203 nan 8.190 nan 0.000 0.452 209 K N 0.149 120.452 120.400 -0.162 0.000 2.097 209 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 209 K C 1.895 178.374 176.600 -0.202 0.000 1.049 209 K CA 1.533 57.733 56.287 -0.145 0.000 0.933 209 K CB -0.075 32.367 32.500 -0.096 0.000 0.717 209 K HN 0.512 nan 8.250 nan 0.000 0.442 210 E N 0.875 120.892 120.200 -0.305 0.000 2.482 210 E HA -0.027 4.323 4.350 -0.000 0.000 0.196 210 E C 1.029 177.475 176.600 -0.258 0.000 1.047 210 E CA 0.087 56.322 56.400 -0.276 0.000 0.869 210 E CB 0.069 29.572 29.700 -0.328 0.000 0.836 210 E HN 0.328 nan 8.360 nan 0.000 0.520 211 L N 0.000 121.019 121.223 -0.341 0.000 2.949 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 211 L CA 0.000 54.638 54.840 -0.337 0.000 0.813 211 L CB 0.000 41.821 42.059 -0.397 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502