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 2r8y_1_P DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.888 176.870 0.030 0.000 1.165 8 L CA 0.000 54.852 54.840 0.020 0.000 0.813 8 L CB 0.000 42.072 42.059 0.022 0.000 0.961 9 A N 1.760 124.596 122.820 0.027 0.000 2.309 9 A HA 0.699 5.019 4.320 0.001 0.000 0.290 9 A C 0.579 178.185 177.584 0.037 0.000 1.206 9 A CA 0.467 52.524 52.037 0.032 0.000 0.850 9 A CB -0.170 18.844 19.000 0.023 0.000 1.118 9 A HN 1.860 nan 8.150 nan 0.000 0.523 10 T N -1.451 113.137 114.554 0.057 0.000 2.910 10 T HA 0.339 4.689 4.350 0.001 0.000 0.287 10 T C 1.038 175.766 174.700 0.047 0.000 1.050 10 T CA -0.007 62.138 62.100 0.075 0.000 1.011 10 T CB 0.757 69.710 68.868 0.141 0.000 1.195 10 T HN 1.289 nan 8.240 nan 0.000 0.540 11 C N -0.415 118.878 119.300 -0.010 0.000 2.539 11 C HA 0.304 4.765 4.460 0.001 0.000 0.271 11 C C 1.330 176.142 174.990 -0.297 0.000 1.412 11 C CA -0.409 58.502 59.018 -0.179 0.000 1.729 11 C CB -2.422 25.148 27.740 -0.284 0.000 1.739 11 C HN 0.796 nan 8.230 nan 0.000 0.570 12 Y N 1.760 122.092 120.300 0.053 0.000 2.467 12 Y HA 0.495 5.045 4.550 0.001 0.000 0.250 12 Y C 1.482 177.426 175.900 0.073 0.000 1.155 12 Y CA 0.634 58.775 58.100 0.069 0.000 1.249 12 Y CB 0.051 38.574 38.460 0.105 0.000 1.146 12 Y HN 0.603 nan 8.280 nan 0.000 0.524 13 G N 0.087 108.991 108.800 0.174 0.000 2.392 13 G HA2 -0.035 3.925 3.960 0.001 0.000 0.677 13 G HA3 -0.035 3.925 3.960 0.001 0.000 0.677 13 G C -3.241 171.738 174.900 0.132 0.000 1.334 13 G CA -1.602 43.577 45.100 0.132 0.000 0.961 13 G HN -0.201 nan 8.290 nan 0.000 0.616 14 P HA 0.459 nan 4.420 nan 0.000 0.271 14 P C 0.301 177.673 177.300 0.119 0.000 1.218 14 P CA -0.113 63.040 63.100 0.088 0.000 0.780 14 P CB 1.313 33.051 31.700 0.065 0.000 0.901 15 V N -0.514 119.457 119.914 0.094 0.000 3.074 15 V HA 0.757 4.877 4.120 0.001 0.000 0.314 15 V C -0.017 176.116 176.094 0.064 0.000 1.117 15 V CA -1.013 61.349 62.300 0.103 0.000 1.014 15 V CB 1.657 33.494 31.823 0.024 0.000 1.057 15 V HN 0.606 nan 8.190 nan 0.000 0.438 16 S N 1.961 117.704 115.700 0.072 0.000 2.593 16 S HA 0.566 5.036 4.470 0.001 0.000 0.269 16 S C 1.323 175.941 174.600 0.030 0.000 1.334 16 S CA 0.099 58.330 58.200 0.051 0.000 1.015 16 S CB 1.182 64.418 63.200 0.060 0.000 0.912 16 S HN 1.989 nan 8.310 nan 0.000 0.541 17 A N 0.909 123.744 122.820 0.025 0.000 1.969 17 A HA -0.059 4.262 4.320 0.001 0.000 0.218 17 A C 1.797 179.390 177.584 0.015 0.000 1.169 17 A CA 1.788 53.835 52.037 0.016 0.000 0.635 17 A CB -1.211 17.798 19.000 0.016 0.000 0.810 17 A HN 0.976 nan 8.150 nan 0.000 0.445 18 D N -0.430 119.984 120.400 0.023 0.000 2.097 18 D HA -0.119 4.521 4.640 0.001 0.000 0.195 18 D C 1.834 178.148 176.300 0.022 0.000 0.989 18 D CA 1.545 55.560 54.000 0.025 0.000 0.827 18 D CB -0.143 40.677 40.800 0.034 0.000 0.966 18 D HN 0.118 nan 8.370 nan 0.000 0.456 19 V N 0.326 120.256 119.914 0.026 0.000 2.287 19 V HA -0.271 3.849 4.120 0.001 0.000 0.248 19 V C 2.526 178.599 176.094 -0.035 0.000 1.053 19 V CA 1.964 64.268 62.300 0.007 0.000 1.027 19 V CB -0.556 31.279 31.823 0.020 0.000 0.646 19 V HN 0.290 nan 8.190 nan 0.000 0.447 20 M N 0.327 119.906 119.600 -0.035 0.000 2.149 20 M HA -0.107 4.373 4.480 0.001 0.000 0.261 20 M C 2.003 178.291 176.300 -0.020 0.000 1.064 20 M CA 2.121 57.398 55.300 -0.038 0.000 1.102 20 M CB -0.634 31.952 32.600 -0.024 0.000 1.369 20 M HN 0.291 nan 8.290 nan 0.000 0.408 21 A N -0.364 122.452 122.820 -0.006 0.000 1.898 21 A HA -0.187 4.133 4.320 0.001 0.000 0.216 21 A C 2.147 179.732 177.584 0.001 0.000 1.181 21 A CA 1.894 53.931 52.037 0.000 0.000 0.620 21 A CB -0.591 18.413 19.000 0.007 0.000 0.819 21 A HN 0.561 nan 8.150 nan 0.000 0.442 22 K N -0.230 120.172 120.400 0.004 0.000 2.026 22 K HA -0.075 4.245 4.320 0.001 0.000 0.208 22 K C 2.289 178.890 176.600 0.001 0.000 1.048 22 K CA 1.202 57.494 56.287 0.009 0.000 0.929 22 K CB -0.349 32.164 32.500 0.020 0.000 0.713 22 K HN 0.431 nan 8.250 nan 0.000 0.439 23 A N 1.592 124.402 122.820 -0.016 0.000 1.933 23 A HA -0.216 4.105 4.320 0.001 0.000 0.218 23 A C 2.097 179.673 177.584 -0.014 0.000 1.175 23 A CA 1.431 53.453 52.037 -0.026 0.000 0.628 23 A CB -0.384 18.580 19.000 -0.060 0.000 0.814 23 A HN 0.266 nan 8.150 nan 0.000 0.444 24 E N 0.525 120.718 120.200 -0.011 0.000 2.160 24 E HA -0.209 4.141 4.350 0.001 0.000 0.195 24 E C 1.236 177.836 176.600 -0.001 0.000 0.991 24 E CA 1.504 57.901 56.400 -0.006 0.000 0.810 24 E CB -0.311 29.387 29.700 -0.004 0.000 0.742 24 E HN 0.762 nan 8.360 nan 0.000 0.466 25 N N -0.410 118.291 118.700 0.001 0.000 2.398 25 N HA 0.022 4.762 4.740 0.001 0.000 0.188 25 N C -0.169 175.344 175.510 0.006 0.000 1.122 25 N CA -0.249 52.804 53.050 0.004 0.000 0.866 25 N CB 0.402 38.894 38.487 0.008 0.000 0.970 25 N HN 0.040 nan 8.380 nan 0.000 0.462 26 I N 1.351 121.925 120.570 0.006 0.000 2.396 26 I HA 0.073 4.243 4.170 0.001 0.000 0.289 26 I C 1.045 177.165 176.117 0.005 0.000 1.056 26 I CA 0.358 61.664 61.300 0.010 0.000 1.365 26 I CB 1.059 39.066 38.000 0.012 0.000 1.407 26 I HN 0.136 nan 8.210 nan 0.000 0.509 27 R N 4.466 124.969 120.500 0.004 0.000 2.307 27 R HA 0.291 4.632 4.340 0.001 0.000 0.200 27 R C -0.321 175.975 176.300 -0.006 0.000 0.893 27 R CA -0.076 56.022 56.100 -0.003 0.000 1.042 27 R CB 0.599 30.894 30.300 -0.009 0.000 1.059 27 R HN 0.439 nan 8.270 nan 0.000 0.530 28 L N 0.926 122.150 121.223 0.002 0.000 2.470 28 L HA 0.434 4.775 4.340 0.001 0.000 0.268 28 L C -1.751 175.132 176.870 0.021 0.000 0.964 28 L CA -0.940 53.901 54.840 0.001 0.000 0.839 28 L CB 1.965 44.017 42.059 -0.012 0.000 1.276 28 L HN -0.162 nan 8.230 nan 0.000 0.403 29 L N 6.429 127.658 121.223 0.010 0.000 2.276 29 L HA 0.638 4.978 4.340 0.001 0.000 0.286 29 L C -1.031 175.827 176.870 -0.019 0.000 1.024 29 L CA 0.009 54.851 54.840 0.002 0.000 0.826 29 L CB 0.822 42.879 42.059 -0.004 0.000 1.211 29 L HN 0.554 nan 8.230 nan 0.000 0.422 30 I N 5.789 126.330 120.570 -0.049 0.000 2.392 30 I HA 0.406 4.576 4.170 0.001 0.000 0.295 30 I C -0.635 175.242 176.117 -0.400 0.000 0.985 30 I CA -0.602 60.611 61.300 -0.145 0.000 1.221 30 I CB 1.431 39.406 38.000 -0.041 0.000 1.366 30 I HN 0.446 nan 8.210 nan 0.000 0.467 31 L N 4.537 125.558 121.223 -0.336 0.000 2.410 31 L HA 0.402 4.742 4.340 0.001 0.000 0.270 31 L C -0.610 176.111 176.870 -0.248 0.000 0.983 31 L CA -0.758 53.898 54.840 -0.305 0.000 0.822 31 L CB 2.121 44.117 42.059 -0.106 0.000 1.285 31 L HN 0.532 nan 8.230 nan 0.000 0.409 32 D N 1.153 121.413 120.400 -0.233 0.000 2.360 32 D HA 0.226 4.867 4.640 0.001 0.000 0.242 32 D C 0.435 176.757 176.300 0.037 0.000 1.184 32 D CA -0.210 53.778 54.000 -0.020 0.000 0.930 32 D CB 1.752 42.595 40.800 0.072 0.000 1.161 32 D HN 0.167 nan 8.370 nan 0.000 0.447 33 V N 0.688 120.652 119.914 0.084 0.000 2.502 33 V HA 0.040 4.160 4.120 0.001 0.000 0.234 33 V C 0.231 176.376 176.094 0.086 0.000 1.072 33 V CA 0.645 63.020 62.300 0.125 0.000 1.094 33 V CB -0.315 31.608 31.823 0.167 0.000 0.761 33 V HN 0.592 nan 8.190 nan 0.000 0.489 34 D N 0.869 121.306 120.400 0.062 0.000 2.358 34 D HA 0.385 5.025 4.640 0.001 0.000 0.258 34 D C 1.058 177.378 176.300 0.033 0.000 1.223 34 D CA 1.328 55.345 54.000 0.028 0.000 0.886 34 D CB 0.914 41.729 40.800 0.024 0.000 1.120 34 D HN 0.584 nan 8.370 nan 0.000 0.482 35 G N 1.251 110.063 108.800 0.020 0.000 2.195 35 G HA2 -0.289 3.671 3.960 0.001 0.000 0.246 35 G HA3 -0.289 3.671 3.960 0.001 0.000 0.246 35 G C 0.810 175.733 174.900 0.037 0.000 0.984 35 G CA 0.273 45.390 45.100 0.028 0.000 0.633 35 G HN 0.473 nan 8.290 nan 0.000 0.525 36 V N -0.240 119.700 119.914 0.044 0.000 3.054 36 V HA 0.357 4.478 4.120 0.001 0.000 0.227 36 V C 2.302 178.433 176.094 0.061 0.000 1.252 36 V CA 1.214 63.543 62.300 0.048 0.000 1.279 36 V CB -0.092 31.757 31.823 0.042 0.000 1.118 36 V HN 0.185 nan 8.190 nan 0.000 0.504 37 L N 1.067 122.345 121.223 0.091 0.000 2.509 37 L HA 0.185 4.525 4.340 0.001 0.000 0.222 37 L C 1.032 177.967 176.870 0.109 0.000 1.123 37 L CA 0.674 55.610 54.840 0.159 0.000 0.856 37 L CB 0.140 42.373 42.059 0.291 0.000 0.985 37 L HN 0.519 nan 8.230 nan 0.000 0.456 38 S N -2.550 113.156 115.700 0.011 0.000 2.740 38 S HA 0.238 4.708 4.470 0.001 0.000 0.300 38 S C 0.057 174.647 174.600 -0.017 0.000 1.147 38 S CA -0.511 57.649 58.200 -0.067 0.000 0.871 38 S CB 1.457 64.552 63.200 -0.175 0.000 1.173 38 S HN 0.165 nan 8.310 nan 0.000 0.510 39 D N -1.026 119.365 120.400 -0.015 0.000 2.325 39 D HA 0.250 4.891 4.640 0.001 0.000 0.234 39 D C 1.291 177.587 176.300 -0.006 0.000 1.122 39 D CA 0.528 54.529 54.000 0.001 0.000 0.850 39 D CB -0.555 40.252 40.800 0.011 0.000 0.921 39 D HN 1.362 nan 8.370 nan 0.000 0.513 40 G N -0.030 108.761 108.800 -0.015 0.000 2.175 40 G HA2 -0.227 3.733 3.960 0.001 0.000 0.244 40 G HA3 -0.227 3.733 3.960 0.001 0.000 0.244 40 G C -0.006 174.871 174.900 -0.039 0.000 0.982 40 G CA 0.118 45.208 45.100 -0.017 0.000 0.641 40 G HN 0.393 nan 8.290 nan 0.000 0.527 41 L N 1.351 122.544 121.223 -0.050 0.000 2.307 41 L HA 0.620 4.961 4.340 0.001 0.000 0.282 41 L C 0.112 176.920 176.870 -0.103 0.000 1.051 41 L CA -1.103 53.665 54.840 -0.120 0.000 0.804 41 L CB 1.258 43.210 42.059 -0.178 0.000 1.197 41 L HN -0.061 nan 8.230 nan 0.000 0.431 42 I N 3.099 123.568 120.570 -0.168 0.000 2.382 42 I HA 0.251 4.422 4.170 0.001 0.000 0.286 42 I C -0.517 175.498 176.117 -0.170 0.000 1.002 42 I CA -0.652 60.600 61.300 -0.081 0.000 1.135 42 I CB 1.082 39.054 38.000 -0.046 0.000 1.288 42 I HN 0.360 nan 8.210 nan 0.000 0.448 43 Y N 6.617 126.900 120.300 -0.028 0.000 2.350 43 Y HA 0.494 5.045 4.550 0.001 0.000 0.340 43 Y C 0.404 176.298 175.900 -0.009 0.000 1.006 43 Y CA -0.137 57.951 58.100 -0.019 0.000 1.166 43 Y CB 1.139 39.586 38.460 -0.021 0.000 1.168 43 Y HN 0.411 nan 8.280 nan 0.000 0.502 44 M N 2.824 122.477 119.600 0.088 0.000 2.395 44 M HA 0.605 5.086 4.480 0.001 0.000 0.307 44 M C 0.181 176.515 176.300 0.057 0.000 1.091 44 M CA -0.525 54.809 55.300 0.057 0.000 0.919 44 M CB 2.283 34.894 32.600 0.019 0.000 1.662 44 M HN 0.792 nan 8.290 nan 0.000 0.440 45 G N 0.604 109.434 108.800 0.050 0.000 2.568 45 G HA2 0.349 4.309 3.960 0.001 0.000 0.313 45 G HA3 0.349 4.309 3.960 0.001 0.000 0.313 45 G C 0.104 175.021 174.900 0.028 0.000 1.227 45 G CA -0.592 44.532 45.100 0.041 0.000 0.979 45 G HN 0.719 nan 8.290 nan 0.000 0.486 46 N N -0.278 118.436 118.700 0.023 0.000 2.381 46 N HA -0.083 4.658 4.740 0.001 0.000 0.182 46 N C 1.232 176.751 175.510 0.016 0.000 1.025 46 N CA 0.643 53.703 53.050 0.017 0.000 0.888 46 N CB 0.074 38.570 38.487 0.015 0.000 0.965 46 N HN 0.583 nan 8.380 nan 0.000 0.438 47 N N -0.129 118.581 118.700 0.018 0.000 2.313 47 N HA 0.145 4.885 4.740 0.001 0.000 0.207 47 N C 0.653 176.174 175.510 0.018 0.000 1.141 47 N CA 0.147 53.206 53.050 0.016 0.000 0.830 47 N CB 0.513 39.009 38.487 0.015 0.000 1.008 47 N HN 0.106 nan 8.380 nan 0.000 0.481 48 G N 1.241 110.053 108.800 0.020 0.000 2.153 48 G HA2 -0.312 3.649 3.960 0.001 0.000 0.252 48 G HA3 -0.312 3.649 3.960 0.001 0.000 0.252 48 G C -0.205 174.711 174.900 0.027 0.000 0.994 48 G CA 0.072 45.185 45.100 0.022 0.000 0.698 48 G HN 0.394 nan 8.290 nan 0.000 0.521 49 E N 0.319 120.537 120.200 0.030 0.000 2.418 49 E HA 0.519 4.870 4.350 0.001 0.000 0.261 49 E C 0.433 177.061 176.600 0.047 0.000 1.070 49 E CA 0.324 56.745 56.400 0.035 0.000 0.931 49 E CB 0.820 30.540 29.700 0.033 0.000 0.954 49 E HN 0.489 nan 8.360 nan 0.000 0.439 50 E N 1.941 122.172 120.200 0.052 0.000 2.290 50 E HA 0.365 4.715 4.350 0.001 0.000 0.274 50 E C -1.505 175.137 176.600 0.071 0.000 0.889 50 E CA -0.482 55.960 56.400 0.069 0.000 0.760 50 E CB 0.887 30.622 29.700 0.059 0.000 1.206 50 E HN 0.406 nan 8.360 nan 0.000 0.419 51 L N 2.789 124.071 121.223 0.098 0.000 2.323 51 L HA 0.683 5.023 4.340 0.001 0.000 0.265 51 L C -0.368 176.548 176.870 0.077 0.000 1.012 51 L CA -0.953 53.919 54.840 0.052 0.000 0.820 51 L CB 2.174 44.203 42.059 -0.050 0.000 1.334 51 L HN 0.404 nan 8.230 nan 0.000 0.427 52 K N 0.666 121.057 120.400 -0.015 0.000 2.527 52 K HA 0.785 5.105 4.320 0.001 0.000 0.260 52 K C -1.729 174.693 176.600 -0.297 0.000 0.937 52 K CA -0.605 55.603 56.287 -0.132 0.000 0.826 52 K CB 2.488 34.843 32.500 -0.242 0.000 1.359 52 K HN 0.704 nan 8.250 nan 0.000 0.434 53 A N 3.498 126.112 122.820 -0.344 0.000 2.288 53 A HA 0.701 5.021 4.320 0.001 0.000 0.320 53 A C -1.300 176.019 177.584 -0.441 0.000 1.217 53 A CA -0.509 51.362 52.037 -0.278 0.000 0.840 53 A CB 0.013 18.941 19.000 -0.119 0.000 1.179 53 A HN 0.511 nan 8.150 nan 0.000 0.504 54 F N 0.719 120.684 119.950 0.024 0.000 2.538 54 F HA 0.430 4.957 4.527 0.001 0.000 0.325 54 F C 0.506 176.323 175.800 0.028 0.000 1.066 54 F CA -0.626 57.391 58.000 0.029 0.000 0.946 54 F CB 2.094 41.110 39.000 0.026 0.000 1.199 54 F HN 0.668 nan 8.300 nan 0.000 0.473 55 N N 0.182 119.016 118.700 0.223 0.000 2.426 55 N HA 0.331 5.072 4.740 0.001 0.000 0.275 55 N C 0.825 176.416 175.510 0.134 0.000 1.019 55 N CA -0.538 52.595 53.050 0.139 0.000 0.941 55 N CB 1.575 40.127 38.487 0.107 0.000 1.123 55 N HN 0.553 nan 8.380 nan 0.000 0.486 56 V N 2.072 122.049 119.914 0.106 0.000 2.594 56 V HA -0.152 3.968 4.120 0.001 0.000 0.253 56 V C 2.140 178.302 176.094 0.113 0.000 1.069 56 V CA 1.359 63.718 62.300 0.098 0.000 1.082 56 V CB -0.644 31.224 31.823 0.075 0.000 0.680 56 V HN 0.717 nan 8.190 nan 0.000 0.469 57 R N 0.308 120.869 120.500 0.101 0.000 2.092 57 R HA -0.140 4.200 4.340 0.001 0.000 0.231 57 R C 2.068 178.458 176.300 0.150 0.000 1.119 57 R CA 1.892 58.058 56.100 0.110 0.000 0.970 57 R CB -0.336 30.015 30.300 0.084 0.000 0.864 57 R HN 0.583 nan 8.270 nan 0.000 0.440 58 D N -0.674 119.803 120.400 0.128 0.000 2.144 58 D HA -0.093 4.547 4.640 0.001 0.000 0.200 58 D C 1.712 178.075 176.300 0.105 0.000 0.978 58 D CA 1.474 55.544 54.000 0.116 0.000 0.833 58 D CB -0.466 40.401 40.800 0.112 0.000 0.961 58 D HN 0.463 nan 8.370 nan 0.000 0.470 59 G N -0.091 108.770 108.800 0.103 0.000 2.446 59 G HA2 -0.328 3.633 3.960 0.001 0.000 0.217 59 G HA3 -0.328 3.633 3.960 0.001 0.000 0.217 59 G C 1.620 176.573 174.900 0.089 0.000 1.168 59 G CA 0.715 45.857 45.100 0.069 0.000 0.771 59 G HN 0.300 nan 8.290 nan 0.000 0.551 60 Y N 1.837 122.151 120.300 0.023 0.000 2.165 60 Y HA -0.060 4.491 4.550 0.001 0.000 0.286 60 Y C 2.796 178.712 175.900 0.026 0.000 1.155 60 Y CA 1.783 59.897 58.100 0.024 0.000 1.164 60 Y CB -0.406 38.073 38.460 0.030 0.000 0.978 60 Y HN 0.139 nan 8.280 nan 0.000 0.513 61 G N 0.103 109.013 108.800 0.184 0.000 2.402 61 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 61 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 61 G C 1.706 176.611 174.900 0.008 0.000 1.162 61 G CA 1.172 46.337 45.100 0.108 0.000 0.777 61 G HN 0.484 nan 8.290 nan 0.000 0.539 62 I N 0.228 120.802 120.570 0.007 0.000 2.208 62 I HA -0.163 4.007 4.170 0.001 0.000 0.245 62 I C 2.981 179.065 176.117 -0.054 0.000 1.097 62 I CA 0.810 62.099 61.300 -0.017 0.000 1.363 62 I CB -0.117 37.876 38.000 -0.012 0.000 1.051 62 I HN 0.012 nan 8.210 nan 0.000 0.413 63 R N 0.185 120.629 120.500 -0.094 0.000 2.081 63 R HA -0.144 4.197 4.340 0.001 0.000 0.235 63 R C 2.365 178.567 176.300 -0.163 0.000 1.131 63 R CA 1.390 57.409 56.100 -0.135 0.000 0.960 63 R CB -1.412 28.779 30.300 -0.181 0.000 0.856 63 R HN 0.424 nan 8.270 nan 0.000 0.436 64 C N 0.338 119.508 119.300 -0.217 0.000 2.413 64 C HA -0.094 4.367 4.460 0.001 0.000 0.276 64 C C 2.931 177.873 174.990 -0.079 0.000 1.236 64 C CA 0.861 59.777 59.018 -0.170 0.000 1.735 64 C CB -1.136 26.515 27.740 -0.147 0.000 2.031 64 C HN 0.572 nan 8.230 nan 0.000 0.474 65 A N 0.318 123.107 122.820 -0.051 0.000 1.865 65 A HA -0.147 4.173 4.320 0.001 0.000 0.217 65 A C 2.081 179.651 177.584 -0.025 0.000 1.191 65 A CA 1.669 53.691 52.037 -0.025 0.000 0.623 65 A CB -0.787 18.206 19.000 -0.013 0.000 0.826 65 A HN 0.604 nan 8.150 nan 0.000 0.444 66 L N -0.020 121.186 121.223 -0.029 0.000 2.187 66 L HA -0.155 4.185 4.340 0.001 0.000 0.213 66 L C 2.529 179.385 176.870 -0.024 0.000 1.100 66 L CA 1.711 56.539 54.840 -0.020 0.000 0.765 66 L CB -0.571 41.475 42.059 -0.021 0.000 0.904 66 L HN 0.678 nan 8.230 nan 0.000 0.437 67 T N -6.301 108.230 114.554 -0.040 0.000 3.086 67 T HA 0.102 4.452 4.350 0.001 0.000 0.250 67 T C 1.067 175.749 174.700 -0.029 0.000 1.074 67 T CA 0.088 62.166 62.100 -0.037 0.000 0.988 67 T CB 0.239 69.075 68.868 -0.054 0.000 0.988 67 T HN 0.067 nan 8.240 nan 0.000 0.530 68 S N 1.895 117.580 115.700 -0.025 0.000 2.624 68 S HA 0.300 4.770 4.470 0.001 0.000 0.246 68 S C 0.008 174.602 174.600 -0.010 0.000 1.072 68 S CA -0.343 57.847 58.200 -0.016 0.000 1.045 68 S CB -0.247 62.944 63.200 -0.016 0.000 0.851 68 S HN 0.592 nan 8.310 nan 0.000 0.480 69 D N 1.352 121.747 120.400 -0.009 0.000 2.800 69 D HA -0.184 4.457 4.640 0.001 0.000 0.232 69 D C -0.706 175.592 176.300 -0.004 0.000 1.137 69 D CA 0.652 54.649 54.000 -0.005 0.000 0.718 69 D CB -1.480 39.317 40.800 -0.004 0.000 1.084 69 D HN 0.527 nan 8.370 nan 0.000 0.432 70 I N 0.747 121.314 120.570 -0.004 0.000 2.411 70 I HA 0.217 4.388 4.170 0.001 0.000 0.284 70 I C 0.581 176.699 176.117 0.001 0.000 1.012 70 I CA -0.998 60.300 61.300 -0.003 0.000 1.119 70 I CB 1.532 39.530 38.000 -0.003 0.000 1.261 70 I HN -0.095 nan 8.210 nan 0.000 0.448 71 E N 4.829 125.029 120.200 -0.000 0.000 2.383 71 E HA 0.298 4.648 4.350 0.001 0.000 0.264 71 E C -0.796 175.811 176.600 0.010 0.000 1.050 71 E CA -0.046 56.359 56.400 0.008 0.000 0.896 71 E CB 1.934 31.618 29.700 -0.026 0.000 0.982 71 E HN 0.220 nan 8.360 nan 0.000 0.424 72 V N 1.607 121.544 119.914 0.038 0.000 2.540 72 V HA 0.702 4.823 4.120 0.001 0.000 0.302 72 V C -0.167 175.975 176.094 0.080 0.000 1.035 72 V CA -0.718 61.604 62.300 0.036 0.000 0.873 72 V CB 1.680 33.517 31.823 0.023 0.000 0.992 72 V HN 0.749 nan 8.190 nan 0.000 0.428 73 A N 5.059 127.918 122.820 0.065 0.000 2.498 73 A HA 0.950 5.271 4.320 0.001 0.000 0.298 73 A C -1.210 176.431 177.584 0.096 0.000 1.075 73 A CA -0.594 51.523 52.037 0.132 0.000 0.714 73 A CB 1.534 20.622 19.000 0.147 0.000 1.299 73 A HN 0.724 nan 8.150 nan 0.000 0.407 74 I N 1.339 122.003 120.570 0.157 0.000 2.465 74 I HA 0.473 4.643 4.170 0.001 0.000 0.291 74 I C -1.073 175.170 176.117 0.210 0.000 1.014 74 I CA -0.394 60.979 61.300 0.122 0.000 1.093 74 I CB 1.837 39.894 38.000 0.095 0.000 1.267 74 I HN 0.485 nan 8.210 nan 0.000 0.431 75 I N 4.808 125.463 120.570 0.143 0.000 2.447 75 I HA 0.419 4.589 4.170 0.001 0.000 0.287 75 I C -0.383 175.822 176.117 0.147 0.000 1.023 75 I CA -0.326 61.081 61.300 0.178 0.000 1.083 75 I CB 2.209 40.297 38.000 0.147 0.000 1.245 75 I HN 0.444 nan 8.210 nan 0.000 0.434 76 T N 2.741 117.385 114.554 0.150 0.000 2.933 76 T HA 0.452 4.802 4.350 0.001 0.000 0.305 76 T C 0.913 175.678 174.700 0.108 0.000 1.092 76 T CA -0.153 62.020 62.100 0.122 0.000 1.008 76 T CB 1.765 70.703 68.868 0.117 0.000 1.102 76 T HN 0.743 nan 8.240 nan 0.000 0.469 77 G N 2.747 111.600 108.800 0.088 0.000 2.421 77 G HA2 0.052 4.013 3.960 0.001 0.000 0.217 77 G HA3 0.052 4.013 3.960 0.001 0.000 0.217 77 G C 0.763 175.701 174.900 0.064 0.000 1.143 77 G CA 0.354 45.496 45.100 0.070 0.000 0.784 77 G HN 0.652 nan 8.290 nan 0.000 0.541 78 R N -0.470 120.069 120.500 0.066 0.000 2.546 78 R HA 0.581 4.921 4.340 0.001 0.000 0.266 78 R C -0.459 175.881 176.300 0.067 0.000 1.086 78 R CA -0.439 55.696 56.100 0.059 0.000 1.160 78 R CB 0.767 31.100 30.300 0.055 0.000 1.138 78 R HN 0.054 nan 8.270 nan 0.000 0.567 79 K N 0.316 120.751 120.400 0.059 0.000 2.541 79 K HA 0.581 4.902 4.320 0.001 0.000 0.250 79 K C -2.036 174.597 176.600 0.055 0.000 0.950 79 K CA -0.434 55.888 56.287 0.058 0.000 0.805 79 K CB 1.930 34.460 32.500 0.049 0.000 1.166 79 K HN 0.698 nan 8.250 nan 0.000 0.430 80 A N 3.413 126.271 122.820 0.062 0.000 2.566 80 A HA 0.285 4.605 4.320 0.001 0.000 0.297 80 A C -0.069 177.551 177.584 0.060 0.000 1.059 80 A CA -0.728 51.346 52.037 0.062 0.000 0.691 80 A CB 1.706 20.753 19.000 0.078 0.000 1.282 80 A HN 0.832 nan 8.150 nan 0.000 0.401 81 K N 1.405 121.833 120.400 0.048 0.000 2.103 81 K HA -0.186 4.134 4.320 0.001 0.000 0.207 81 K C 1.727 178.357 176.600 0.049 0.000 1.048 81 K CA 2.648 58.958 56.287 0.037 0.000 0.930 81 K CB -0.721 31.797 32.500 0.028 0.000 0.716 81 K HN 0.960 nan 8.250 nan 0.000 0.444 82 L N -1.310 119.959 121.223 0.076 0.000 2.081 82 L HA -0.130 4.211 4.340 0.001 0.000 0.212 82 L C 1.879 178.827 176.870 0.131 0.000 1.080 82 L CA 1.613 56.521 54.840 0.112 0.000 0.754 82 L CB -1.122 41.028 42.059 0.151 0.000 0.893 82 L HN -0.057 nan 8.230 nan 0.000 0.433 83 V N 0.414 120.415 119.914 0.145 0.000 2.343 83 V HA -0.235 3.885 4.120 0.001 0.000 0.247 83 V C 2.702 178.801 176.094 0.009 0.000 1.051 83 V CA 2.127 64.503 62.300 0.127 0.000 1.036 83 V CB -0.832 31.081 31.823 0.150 0.000 0.654 83 V HN 0.564 nan 8.190 nan 0.000 0.451 84 E N 0.109 120.316 120.200 0.011 0.000 2.051 84 E HA -0.241 4.109 4.350 0.001 0.000 0.192 84 E C 1.974 178.548 176.600 -0.044 0.000 0.991 84 E CA 1.532 57.919 56.400 -0.021 0.000 0.799 84 E CB -0.279 29.412 29.700 -0.014 0.000 0.748 84 E HN 0.607 nan 8.360 nan 0.000 0.449 85 D N 0.467 120.850 120.400 -0.029 0.000 2.123 85 D HA -0.172 4.469 4.640 0.001 0.000 0.196 85 D C 1.974 178.218 176.300 -0.093 0.000 0.992 85 D CA 1.003 54.978 54.000 -0.041 0.000 0.833 85 D CB -0.230 40.565 40.800 -0.008 0.000 0.954 85 D HN -0.042 nan 8.370 nan 0.000 0.455 86 R N 0.700 121.104 120.500 -0.161 0.000 2.081 86 R HA -0.068 4.272 4.340 0.001 0.000 0.235 86 R C 2.204 178.343 176.300 -0.268 0.000 1.131 86 R CA 1.270 57.162 56.100 -0.348 0.000 0.960 86 R CB -1.019 28.761 30.300 -0.868 0.000 0.856 86 R HN 0.189 nan 8.270 nan 0.000 0.436 87 C N -0.210 118.975 119.300 -0.191 0.000 2.432 87 C HA 0.034 4.494 4.460 0.001 0.000 0.277 87 C C 2.767 177.697 174.990 -0.100 0.000 1.249 87 C CA 0.750 59.691 59.018 -0.128 0.000 1.725 87 C CB -1.292 26.396 27.740 -0.086 0.000 2.028 87 C HN 0.677 nan 8.230 nan 0.000 0.477 88 A N 0.457 123.224 122.820 -0.088 0.000 1.892 88 A HA -0.251 4.070 4.320 0.001 0.000 0.218 88 A C 2.168 179.711 177.584 -0.068 0.000 1.188 88 A CA 2.767 54.762 52.037 -0.070 0.000 0.631 88 A CB -1.281 17.684 19.000 -0.058 0.000 0.822 88 A HN 0.589 nan 8.150 nan 0.000 0.447 89 T N 0.263 114.769 114.554 -0.081 0.000 2.720 89 T HA -0.106 4.245 4.350 0.001 0.000 0.268 89 T C 1.576 176.236 174.700 -0.067 0.000 1.037 89 T CA 1.618 63.675 62.100 -0.071 0.000 1.144 89 T CB -0.318 68.500 68.868 -0.082 0.000 0.864 89 T HN 0.390 nan 8.240 nan 0.000 0.444 90 L N -0.003 121.169 121.223 -0.084 0.000 2.567 90 L HA 0.302 4.642 4.340 0.001 0.000 0.225 90 L C 1.831 178.667 176.870 -0.057 0.000 1.119 90 L CA 0.268 55.065 54.840 -0.071 0.000 0.871 90 L CB -0.295 41.712 42.059 -0.087 0.000 1.036 90 L HN 0.485 nan 8.230 nan 0.000 0.459 91 G N 1.316 110.083 108.800 -0.056 0.000 2.147 91 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 91 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 91 G C 0.179 175.056 174.900 -0.039 0.000 1.005 91 G CA -0.209 44.863 45.100 -0.047 0.000 0.713 91 G HN 0.302 nan 8.290 nan 0.000 0.515 92 I N 1.599 122.143 120.570 -0.044 0.000 2.396 92 I HA 0.280 4.450 4.170 0.001 0.000 0.289 92 I C 1.691 177.775 176.117 -0.054 0.000 1.056 92 I CA 0.643 61.929 61.300 -0.023 0.000 1.365 92 I CB 1.186 39.174 38.000 -0.020 0.000 1.407 92 I HN 0.268 nan 8.210 nan 0.000 0.509 93 T N 0.259 114.767 114.554 -0.076 0.000 3.044 93 T HA 0.174 4.525 4.350 0.001 0.000 0.260 93 T C 0.313 174.766 174.700 -0.412 0.000 1.019 93 T CA -0.034 61.924 62.100 -0.237 0.000 0.921 93 T CB -0.220 68.474 68.868 -0.290 0.000 1.053 93 T HN 0.514 nan 8.240 nan 0.000 0.533 94 H N 0.985 120.045 119.070 -0.017 0.000 2.725 94 H HA 0.666 5.222 4.556 0.001 0.000 0.283 94 H C -1.227 174.116 175.328 0.026 0.000 1.110 94 H CA -0.748 55.302 56.048 0.004 0.000 1.289 94 H CB 1.096 30.923 29.762 0.109 0.000 1.400 94 H HN 0.140 nan 8.280 nan 0.000 0.493 95 L N 3.666 124.854 121.223 -0.058 0.000 2.376 95 L HA 0.445 4.785 4.340 0.001 0.000 0.275 95 L C -1.891 174.887 176.870 -0.155 0.000 0.987 95 L CA -0.728 54.107 54.840 -0.010 0.000 0.828 95 L CB 0.607 42.646 42.059 -0.034 0.000 1.249 95 L HN 0.384 nan 8.230 nan 0.000 0.409 96 Y N 3.669 124.010 120.300 0.067 0.000 2.326 96 Y HA 0.629 5.179 4.550 0.000 0.000 0.331 96 Y C 0.011 175.949 175.900 0.063 0.000 0.962 96 Y CA -0.576 57.563 58.100 0.066 0.000 1.167 96 Y CB 1.593 40.101 38.460 0.081 0.000 1.148 96 Y HN 0.546 nan 8.280 nan 0.000 0.463 97 Q N 0.556 120.453 119.800 0.162 0.000 2.378 97 Q HA 0.567 4.908 4.340 0.001 0.000 0.276 97 Q C 0.508 176.573 176.000 0.108 0.000 1.083 97 Q CA -0.691 55.184 55.803 0.120 0.000 0.856 97 Q CB 2.196 30.982 28.738 0.081 0.000 1.383 97 Q HN 0.963 nan 8.270 nan 0.000 0.458 98 G N 1.247 110.099 108.800 0.087 0.000 2.249 98 G HA2 -0.273 3.687 3.960 0.001 0.000 0.273 98 G HA3 -0.273 3.687 3.960 0.001 0.000 0.273 98 G C -0.204 174.742 174.900 0.076 0.000 1.036 98 G CA 0.363 45.505 45.100 0.071 0.000 0.824 98 G HN 0.339 nan 8.290 nan 0.000 0.504 99 Q N 0.062 119.916 119.800 0.089 0.000 2.430 99 Q HA 0.697 5.037 4.340 0.001 0.000 0.245 99 Q C 1.218 177.256 176.000 0.064 0.000 1.021 99 Q CA 0.149 56.005 55.803 0.089 0.000 0.867 99 Q CB 1.041 29.851 28.738 0.120 0.000 1.210 99 Q HN 0.148 nan 8.270 nan 0.000 0.487 100 S N 2.250 117.978 115.700 0.048 0.000 2.458 100 S HA 0.061 4.532 4.470 0.001 0.000 0.223 100 S C 0.428 175.040 174.600 0.021 0.000 1.019 100 S CA 0.127 58.346 58.200 0.033 0.000 0.937 100 S CB 0.202 63.418 63.200 0.027 0.000 0.788 100 S HN 0.542 nan 8.310 nan 0.000 0.511 101 N N 1.638 120.350 118.700 0.020 0.000 2.621 101 N HA 0.226 4.966 4.740 0.001 0.000 0.237 101 N C 0.139 175.651 175.510 0.003 0.000 0.997 101 N CA -0.191 52.862 53.050 0.004 0.000 0.918 101 N CB 0.613 39.103 38.487 0.005 0.000 1.122 101 N HN 0.030 nan 8.380 nan 0.000 0.510 102 K N 2.469 122.861 120.400 -0.014 0.000 2.439 102 K HA 0.071 4.392 4.320 0.001 0.000 0.197 102 K C 1.316 177.906 176.600 -0.016 0.000 1.041 102 K CA 0.471 56.750 56.287 -0.013 0.000 0.970 102 K CB 0.354 32.844 32.500 -0.016 0.000 0.773 102 K HN 0.505 nan 8.250 nan 0.000 0.479 103 L N 0.730 121.938 121.223 -0.024 0.000 2.141 103 L HA -0.157 4.183 4.340 0.001 0.000 0.209 103 L C 2.156 179.068 176.870 0.070 0.000 1.094 103 L CA 1.008 55.869 54.840 0.035 0.000 0.763 103 L CB -0.362 41.696 42.059 -0.002 0.000 0.908 103 L HN 0.170 nan 8.230 nan 0.000 0.437 104 I N -0.165 120.419 120.570 0.023 0.000 2.163 104 I HA -0.257 3.913 4.170 0.001 0.000 0.240 104 I C 2.806 178.903 176.117 -0.033 0.000 1.081 104 I CA 1.237 62.543 61.300 0.010 0.000 1.353 104 I CB -0.513 37.500 38.000 0.022 0.000 1.054 104 I HN 0.168 nan 8.210 nan 0.000 0.407 105 A N 0.499 123.261 122.820 -0.097 0.000 1.933 105 A HA -0.246 4.074 4.320 0.001 0.000 0.218 105 A C 2.301 179.664 177.584 -0.368 0.000 1.175 105 A CA 1.339 53.127 52.037 -0.415 0.000 0.628 105 A CB -1.033 17.624 19.000 -0.571 0.000 0.814 105 A HN 0.484 nan 8.150 nan 0.000 0.444 106 F N 1.183 120.973 119.950 -0.267 0.000 2.102 106 F HA -0.214 4.313 4.527 0.000 0.000 0.298 106 F C 2.612 178.330 175.800 -0.138 0.000 1.105 106 F CA 1.884 59.777 58.000 -0.179 0.000 1.239 106 F CB -0.049 38.874 39.000 -0.127 0.000 0.991 106 F HN 0.241 nan 8.300 nan 0.000 0.474 107 S N -0.167 115.433 115.700 -0.168 0.000 2.356 107 S HA -0.282 4.189 4.470 0.001 0.000 0.223 107 S C 1.563 176.058 174.600 -0.175 0.000 1.032 107 S CA 1.669 59.739 58.200 -0.217 0.000 1.005 107 S CB -0.656 62.492 63.200 -0.086 0.000 0.867 107 S HN 0.577 nan 8.310 nan 0.000 0.449 108 D N 1.153 121.493 120.400 -0.101 0.000 2.123 108 D HA -0.076 4.564 4.640 0.001 0.000 0.196 108 D C 1.870 178.168 176.300 -0.003 0.000 0.992 108 D CA 0.878 54.872 54.000 -0.011 0.000 0.833 108 D CB -0.252 40.612 40.800 0.107 0.000 0.954 108 D HN 0.260 nan 8.370 nan 0.000 0.455 109 L N -0.088 121.085 121.223 -0.083 0.000 2.017 109 L HA -0.126 4.214 4.340 0.001 0.000 0.208 109 L C 2.404 179.192 176.870 -0.137 0.000 1.073 109 L CA 0.796 55.605 54.840 -0.052 0.000 0.745 109 L CB -0.208 41.786 42.059 -0.108 0.000 0.894 109 L HN 0.247 nan 8.230 nan 0.000 0.432 110 L N -0.476 120.588 121.223 -0.265 0.000 2.093 110 L HA -0.183 4.158 4.340 0.001 0.000 0.208 110 L C 3.043 179.813 176.870 -0.166 0.000 1.085 110 L CA 1.496 56.172 54.840 -0.272 0.000 0.755 110 L CB -1.261 40.525 42.059 -0.455 0.000 0.904 110 L HN 0.361 nan 8.230 nan 0.000 0.435 111 E N 1.240 121.359 120.200 -0.135 0.000 2.051 111 E HA -0.257 4.093 4.350 0.001 0.000 0.192 111 E C 2.146 178.721 176.600 -0.041 0.000 0.991 111 E CA 1.602 57.957 56.400 -0.076 0.000 0.799 111 E CB -0.478 29.189 29.700 -0.054 0.000 0.748 111 E HN 0.470 nan 8.360 nan 0.000 0.449 112 K N -0.622 119.768 120.400 -0.016 0.000 2.063 112 K HA 0.020 4.341 4.320 0.001 0.000 0.208 112 K C 2.229 178.827 176.600 -0.002 0.000 1.048 112 K CA 1.489 57.787 56.287 0.018 0.000 0.928 112 K CB -0.166 32.382 32.500 0.080 0.000 0.713 112 K HN 0.328 nan 8.250 nan 0.000 0.442 113 L N -0.140 121.056 121.223 -0.044 0.000 2.567 113 L HA 0.178 4.518 4.340 0.001 0.000 0.225 113 L C 0.427 177.266 176.870 -0.051 0.000 1.119 113 L CA -0.108 54.698 54.840 -0.056 0.000 0.871 113 L CB 0.041 42.033 42.059 -0.112 0.000 1.036 113 L HN 0.134 nan 8.230 nan 0.000 0.459 114 A N 1.441 124.227 122.820 -0.057 0.000 2.519 114 A HA -0.242 4.078 4.320 0.001 0.000 0.297 114 A C -0.120 177.430 177.584 -0.058 0.000 1.472 114 A CA 0.734 52.739 52.037 -0.054 0.000 0.739 114 A CB -2.060 16.919 19.000 -0.034 0.000 1.096 114 A HN 0.440 nan 8.150 nan 0.000 0.414 115 I N -0.212 120.310 120.570 -0.080 0.000 2.509 115 I HA 0.720 4.890 4.170 0.001 0.000 0.293 115 I C 0.457 176.524 176.117 -0.083 0.000 1.020 115 I CA -0.280 60.978 61.300 -0.071 0.000 1.088 115 I CB 1.753 39.712 38.000 -0.068 0.000 1.267 115 I HN 0.849 nan 8.210 nan 0.000 0.430 116 A N 7.835 130.623 122.820 -0.052 0.000 2.371 116 A HA 0.476 4.796 4.320 0.001 0.000 0.257 116 A C -1.952 175.619 177.584 -0.021 0.000 1.089 116 A CA -1.212 50.799 52.037 -0.043 0.000 0.794 116 A CB -0.085 18.902 19.000 -0.023 0.000 1.029 116 A HN 0.679 nan 8.150 nan 0.000 0.488 117 P HA -0.233 nan 4.420 nan 0.000 0.217 117 P C 1.108 178.454 177.300 0.078 0.000 1.151 117 P CA 1.730 64.884 63.100 0.090 0.000 0.849 117 P CB 0.112 31.881 31.700 0.115 0.000 0.787 118 E N -0.682 119.541 120.200 0.039 0.000 2.160 118 E HA -0.173 4.178 4.350 0.001 0.000 0.195 118 E C 0.886 177.505 176.600 0.031 0.000 0.991 118 E CA 1.030 57.449 56.400 0.031 0.000 0.810 118 E CB -1.250 28.461 29.700 0.017 0.000 0.742 118 E HN 0.419 nan 8.360 nan 0.000 0.466 119 N N 1.060 119.776 118.700 0.027 0.000 2.313 119 N HA 0.083 4.823 4.740 0.001 0.000 0.207 119 N C -0.434 175.097 175.510 0.036 0.000 1.141 119 N CA 0.099 53.162 53.050 0.022 0.000 0.830 119 N CB 1.123 39.614 38.487 0.005 0.000 1.008 119 N HN -0.030 nan 8.380 nan 0.000 0.481 120 V N 0.687 120.641 119.914 0.067 0.000 2.513 120 V HA 0.669 4.790 4.120 0.001 0.000 0.299 120 V C 0.052 176.208 176.094 0.102 0.000 1.035 120 V CA -1.137 61.225 62.300 0.103 0.000 0.889 120 V CB 1.674 33.615 31.823 0.197 0.000 0.988 120 V HN 0.090 nan 8.190 nan 0.000 0.440 121 A N 3.949 126.826 122.820 0.094 0.000 2.340 121 A HA 0.844 5.164 4.320 0.001 0.000 0.331 121 A C -1.466 176.199 177.584 0.135 0.000 1.140 121 A CA -0.554 51.542 52.037 0.098 0.000 0.801 121 A CB 1.094 20.129 19.000 0.059 0.000 1.234 121 A HN 0.914 nan 8.150 nan 0.000 0.469 122 Y N 1.486 121.794 120.300 0.014 0.000 2.386 122 Y HA 0.519 5.069 4.550 0.001 0.000 0.334 122 Y C -1.154 174.764 175.900 0.029 0.000 1.002 122 Y CA -0.663 57.437 58.100 0.000 0.000 1.068 122 Y CB 2.034 40.449 38.460 -0.075 0.000 1.203 122 Y HN 0.477 nan 8.280 nan 0.000 0.443 123 V N 6.266 126.118 119.914 -0.104 0.000 2.328 123 V HA 0.754 4.874 4.120 0.001 0.000 0.278 123 V C 0.272 176.409 176.094 0.071 0.000 1.021 123 V CA -0.112 62.213 62.300 0.041 0.000 0.838 123 V CB 0.765 32.583 31.823 -0.009 0.000 0.999 123 V HN 0.931 nan 8.190 nan 0.000 0.447 124 G N 2.547 111.515 108.800 0.281 0.000 2.816 124 G HA2 0.665 4.626 3.960 0.001 0.000 0.288 124 G HA3 0.665 4.626 3.960 0.001 0.000 0.288 124 G C -0.186 174.817 174.900 0.172 0.000 1.334 124 G CA 0.080 45.365 45.100 0.308 0.000 0.978 124 G HN 0.624 nan 8.290 nan 0.000 0.493 125 D N -1.785 118.702 120.400 0.145 0.000 2.410 125 D HA 0.121 4.761 4.640 0.001 0.000 0.275 125 D C -0.648 175.714 176.300 0.104 0.000 1.152 125 D CA 0.083 54.145 54.000 0.102 0.000 0.825 125 D CB 1.022 41.869 40.800 0.078 0.000 1.312 125 D HN 0.247 nan 8.370 nan 0.000 0.532 126 D N -0.262 120.198 120.400 0.099 0.000 2.592 126 D HA 0.349 4.990 4.640 0.001 0.000 0.263 126 D C 1.331 177.648 176.300 0.029 0.000 1.132 126 D CA -0.663 53.370 54.000 0.056 0.000 0.996 126 D CB 1.866 42.687 40.800 0.034 0.000 1.442 126 D HN -0.155 nan 8.370 nan 0.000 0.486 127 L N 0.937 122.127 121.223 -0.055 0.000 2.191 127 L HA -0.036 4.304 4.340 0.001 0.000 0.212 127 L C 2.254 179.141 176.870 0.029 0.000 1.103 127 L CA 0.560 55.380 54.840 -0.032 0.000 0.769 127 L CB -0.262 41.720 42.059 -0.129 0.000 0.908 127 L HN 0.447 nan 8.230 nan 0.000 0.438 128 I N 0.036 120.610 120.570 0.006 0.000 2.700 128 I HA -0.259 3.912 4.170 0.001 0.000 0.261 128 I C 1.681 177.795 176.117 -0.005 0.000 1.219 128 I CA 1.456 62.760 61.300 0.006 0.000 1.463 128 I CB -0.247 37.759 38.000 0.010 0.000 1.092 128 I HN 0.200 nan 8.210 nan 0.000 0.452 129 D N -0.802 119.610 120.400 0.019 0.000 2.333 129 D HA -0.154 4.487 4.640 0.001 0.000 0.208 129 D C 1.699 177.886 176.300 -0.188 0.000 0.984 129 D CA 0.360 54.315 54.000 -0.074 0.000 0.873 129 D CB -0.293 40.574 40.800 0.110 0.000 0.935 129 D HN 0.572 nan 8.370 nan 0.000 0.521 130 W N 2.139 123.314 121.300 -0.209 0.000 2.358 130 W HA -0.097 4.563 4.660 0.000 0.000 0.303 130 W C -1.280 175.090 176.519 -0.247 0.000 1.208 130 W CA 0.756 57.978 57.345 -0.205 0.000 1.274 130 W CB -0.840 28.544 29.460 -0.126 0.000 1.138 130 W HN 0.007 nan 8.180 nan 0.000 0.515 131 P HA -0.232 nan 4.420 nan 0.000 0.216 131 P C 1.785 178.689 177.300 -0.660 0.000 1.157 131 P CA 2.276 65.082 63.100 -0.490 0.000 0.880 131 P CB -0.287 31.257 31.700 -0.261 0.000 0.791 132 V N -1.480 117.994 119.914 -0.733 0.000 2.379 132 V HA -0.208 3.913 4.120 0.001 0.000 0.245 132 V C 2.406 177.885 176.094 -1.026 0.000 1.044 132 V CA 1.735 63.421 62.300 -1.024 0.000 1.036 132 V CB -1.137 30.002 31.823 -1.140 0.000 0.664 132 V HN 0.075 nan 8.190 nan 0.000 0.453 133 M N -0.166 118.854 119.600 -0.967 0.000 2.149 133 M HA -0.243 4.238 4.480 0.001 0.000 0.261 133 M C 2.234 178.038 176.300 -0.827 0.000 1.064 133 M CA 2.036 56.922 55.300 -0.690 0.000 1.102 133 M CB -0.480 31.944 32.600 -0.293 0.000 1.369 133 M HN 0.385 nan 8.290 nan 0.000 0.408 134 E N 0.753 120.113 120.200 -1.400 0.000 2.160 134 E HA -0.217 4.133 4.350 0.001 0.000 0.195 134 E C 1.551 177.829 176.600 -0.537 0.000 0.991 134 E CA 1.337 57.008 56.400 -1.216 0.000 0.810 134 E CB 0.161 29.115 29.700 -1.243 0.000 0.742 134 E HN 0.459 nan 8.360 nan 0.000 0.466 135 K N 0.149 120.263 120.400 -0.477 0.000 2.356 135 K HA 0.061 4.381 4.320 0.001 0.000 0.195 135 K C 0.721 177.264 176.600 -0.096 0.000 1.037 135 K CA 0.434 56.586 56.287 -0.225 0.000 1.014 135 K CB 0.800 33.215 32.500 -0.142 0.000 0.815 135 K HN 0.079 nan 8.250 nan 0.000 0.507 136 V N -2.036 117.787 119.914 -0.151 0.000 3.036 136 V HA 0.356 4.476 4.120 0.001 0.000 0.308 136 V C 1.390 177.493 176.094 0.014 0.000 1.070 136 V CA -0.269 62.028 62.300 -0.005 0.000 1.056 136 V CB 1.149 32.976 31.823 0.005 0.000 1.084 136 V HN 0.159 nan 8.190 nan 0.000 0.471 137 G N 0.991 109.820 108.800 0.049 0.000 2.402 137 G HA2 -0.009 3.952 3.960 0.001 0.000 0.216 137 G HA3 -0.009 3.952 3.960 0.001 0.000 0.216 137 G C 0.360 175.288 174.900 0.046 0.000 1.162 137 G CA 1.086 46.211 45.100 0.041 0.000 0.777 137 G HN 0.767 nan 8.290 nan 0.000 0.539 138 L N 1.805 123.064 121.223 0.059 0.000 2.427 138 L HA 0.516 4.857 4.340 0.001 0.000 0.264 138 L C 0.036 176.970 176.870 0.107 0.000 0.989 138 L CA -0.914 53.971 54.840 0.076 0.000 0.865 138 L CB 1.672 43.766 42.059 0.059 0.000 1.209 138 L HN 0.076 nan 8.230 nan 0.000 0.430 139 S N 3.691 119.465 115.700 0.124 0.000 2.537 139 S HA 0.828 5.298 4.470 0.001 0.000 0.275 139 S C -0.347 174.377 174.600 0.206 0.000 1.272 139 S CA -0.622 57.679 58.200 0.168 0.000 1.050 139 S CB 1.544 64.857 63.200 0.189 0.000 0.961 139 S HN 0.380 nan 8.310 nan 0.000 0.496 140 V N 1.944 121.991 119.914 0.221 0.000 2.638 140 V HA 0.787 4.908 4.120 0.001 0.000 0.306 140 V C 0.089 176.284 176.094 0.168 0.000 1.052 140 V CA -0.740 61.681 62.300 0.203 0.000 0.885 140 V CB 1.462 33.410 31.823 0.207 0.000 0.999 140 V HN 1.212 nan 8.190 nan 0.000 0.424 141 A N 3.922 126.800 122.820 0.097 0.000 2.317 141 A HA 0.857 5.177 4.320 0.001 0.000 0.327 141 A C -0.119 177.467 177.584 0.003 0.000 1.178 141 A CA -0.579 51.495 52.037 0.062 0.000 0.817 141 A CB 1.530 20.551 19.000 0.034 0.000 1.189 141 A HN 1.438 nan 8.150 nan 0.000 0.489 142 V N 0.547 120.471 119.914 0.017 0.000 3.096 142 V HA 0.476 4.597 4.120 0.001 0.000 0.306 142 V C 1.481 177.551 176.094 -0.039 0.000 1.088 142 V CA 0.298 62.592 62.300 -0.011 0.000 1.129 142 V CB 0.125 31.955 31.823 0.012 0.000 1.014 142 V HN 1.545 nan 8.190 nan 0.000 0.486 143 A N 2.574 125.360 122.820 -0.057 0.000 1.940 143 A HA -0.213 4.108 4.320 0.001 0.000 0.221 143 A C 1.469 179.027 177.584 -0.044 0.000 1.190 143 A CA 2.210 54.209 52.037 -0.062 0.000 0.647 143 A CB -0.907 18.064 19.000 -0.048 0.000 0.821 143 A HN 1.231 nan 8.150 nan 0.000 0.457 144 D N -0.818 119.566 120.400 -0.026 0.000 2.615 144 D HA 0.511 5.152 4.640 0.001 0.000 0.236 144 D C 0.373 176.666 176.300 -0.011 0.000 1.233 144 D CA 0.266 54.252 54.000 -0.023 0.000 0.829 144 D CB -0.738 40.053 40.800 -0.016 0.000 1.024 144 D HN 0.435 nan 8.370 nan 0.000 0.490 145 A N 0.545 123.364 122.820 -0.003 0.000 2.429 145 A HA 0.061 4.382 4.320 0.001 0.000 0.242 145 A C 0.493 178.096 177.584 0.031 0.000 1.088 145 A CA -0.311 51.744 52.037 0.030 0.000 0.784 145 A CB -0.080 18.942 19.000 0.036 0.000 1.038 145 A HN 0.521 nan 8.150 nan 0.000 0.501 146 H N 1.266 120.326 119.070 -0.017 0.000 3.094 146 H HA -0.001 4.555 4.556 0.001 0.000 0.320 146 H C -1.582 173.719 175.328 -0.045 0.000 1.000 146 H CA -0.662 55.370 56.048 -0.027 0.000 1.413 146 H CB 0.661 30.409 29.762 -0.022 0.000 1.405 146 H HN 0.243 nan 8.280 nan 0.000 0.586 147 P HA -0.186 nan 4.420 nan 0.000 0.217 147 P C 1.714 178.989 177.300 -0.042 0.000 1.148 147 P CA 1.207 64.200 63.100 -0.179 0.000 0.834 147 P CB 0.183 31.725 31.700 -0.263 0.000 0.783 148 L N -2.258 119.049 121.223 0.141 0.000 2.240 148 L HA -0.068 4.272 4.340 0.001 0.000 0.211 148 L C 2.231 179.072 176.870 -0.049 0.000 1.106 148 L CA 0.505 55.390 54.840 0.075 0.000 0.793 148 L CB -0.558 41.578 42.059 0.128 0.000 0.927 148 L HN 0.003 nan 8.230 nan 0.000 0.446 149 L N -0.052 121.171 121.223 0.000 0.000 2.109 149 L HA -0.123 4.217 4.340 0.001 0.000 0.207 149 L C 2.252 179.044 176.870 -0.129 0.000 1.086 149 L CA 1.452 56.230 54.840 -0.104 0.000 0.760 149 L CB -0.175 41.886 42.059 0.002 0.000 0.910 149 L HN 0.056 nan 8.230 nan 0.000 0.437 150 I N 0.717 121.243 120.570 -0.074 0.000 2.113 150 I HA -0.269 3.901 4.170 0.001 0.000 0.242 150 I C -0.403 175.652 176.117 -0.103 0.000 1.064 150 I CA 1.827 63.081 61.300 -0.077 0.000 1.320 150 I CB -1.402 36.557 38.000 -0.069 0.000 1.028 150 I HN 0.323 nan 8.210 nan 0.000 0.406 151 P HA -0.076 nan 4.420 nan 0.000 0.237 151 P C 1.147 178.349 177.300 -0.165 0.000 1.178 151 P CA 1.132 64.159 63.100 -0.120 0.000 0.766 151 P CB -0.106 31.527 31.700 -0.112 0.000 0.876 152 R N -0.073 120.255 120.500 -0.286 0.000 2.153 152 R HA 0.204 4.545 4.340 0.001 0.000 0.218 152 R C 1.237 177.433 176.300 -0.174 0.000 1.072 152 R CA 0.294 56.096 56.100 -0.495 0.000 0.990 152 R CB -0.288 29.248 30.300 -1.273 0.000 0.889 152 R HN 0.131 nan 8.270 nan 0.000 0.452 153 A N 1.388 124.191 122.820 -0.027 0.000 2.351 153 A HA 0.077 4.397 4.320 0.001 0.000 0.257 153 A C 0.263 177.922 177.584 0.125 0.000 1.087 153 A CA -0.538 51.585 52.037 0.145 0.000 0.798 153 A CB 0.470 19.543 19.000 0.123 0.000 1.033 153 A HN 0.044 nan 8.150 nan 0.000 0.488 154 D N -0.759 119.743 120.400 0.171 0.000 2.117 154 D HA -0.087 4.554 4.640 0.001 0.000 0.197 154 D C -0.177 176.245 176.300 0.202 0.000 0.987 154 D CA 2.112 56.208 54.000 0.159 0.000 0.829 154 D CB -0.039 40.853 40.800 0.154 0.000 0.961 154 D HN 0.536 nan 8.370 nan 0.000 0.460 155 Y N 0.152 120.484 120.300 0.053 0.000 2.406 155 Y HA 0.390 4.940 4.550 0.001 0.000 0.340 155 Y C -1.241 174.676 175.900 0.028 0.000 0.975 155 Y CA -1.015 57.105 58.100 0.034 0.000 1.056 155 Y CB 1.641 40.118 38.460 0.027 0.000 1.210 155 Y HN -0.391 nan 8.280 nan 0.000 0.448 156 V N 5.545 125.091 119.914 -0.613 0.000 2.398 156 V HA 0.341 4.462 4.120 0.001 0.000 0.286 156 V C 0.084 175.644 176.094 -0.891 0.000 1.026 156 V CA -0.613 61.379 62.300 -0.513 0.000 0.868 156 V CB 1.480 33.137 31.823 -0.277 0.000 0.982 156 V HN 0.897 nan 8.190 nan 0.000 0.443 157 T N 2.544 116.780 114.554 -0.531 0.000 2.898 157 T HA 0.265 4.616 4.350 0.001 0.000 0.301 157 T C 0.963 175.524 174.700 -0.231 0.000 1.049 157 T CA -0.270 61.613 62.100 -0.363 0.000 1.095 157 T CB 1.098 69.898 68.868 -0.114 0.000 0.976 157 T HN 0.507 nan 8.240 nan 0.000 0.539 158 R N 0.512 120.935 120.500 -0.129 0.000 2.127 158 R HA 0.286 4.627 4.340 0.001 0.000 0.217 158 R C 0.472 176.768 176.300 -0.006 0.000 1.074 158 R CA 0.524 56.605 56.100 -0.031 0.000 0.991 158 R CB -0.102 30.248 30.300 0.083 0.000 0.895 158 R HN 0.591 nan 8.270 nan 0.000 0.450 159 I N 0.898 121.454 120.570 -0.023 0.000 2.396 159 I HA 0.299 4.470 4.170 0.001 0.000 0.292 159 I C 0.548 176.660 176.117 -0.007 0.000 0.999 159 I CA -1.483 59.823 61.300 0.009 0.000 1.310 159 I CB 0.835 38.851 38.000 0.027 0.000 1.404 159 I HN 0.049 nan 8.210 nan 0.000 0.496 160 A N 4.471 127.296 122.820 0.008 0.000 2.406 160 A HA 0.521 4.842 4.320 0.001 0.000 0.243 160 A C 0.855 178.447 177.584 0.013 0.000 1.082 160 A CA -0.044 51.996 52.037 0.005 0.000 0.786 160 A CB -0.130 18.875 19.000 0.008 0.000 1.029 160 A HN 0.917 nan 8.150 nan 0.000 0.495 161 G N -0.794 108.014 108.800 0.014 0.000 2.265 161 G HA2 0.491 4.451 3.960 0.001 0.000 0.240 161 G HA3 0.491 4.451 3.960 0.001 0.000 0.240 161 G C 1.224 176.139 174.900 0.026 0.000 1.270 161 G CA 0.523 45.637 45.100 0.023 0.000 0.901 161 G HN 2.329 nan 8.290 nan 0.000 0.507 162 G N 2.255 111.077 108.800 0.037 0.000 2.176 162 G HA2 -0.262 3.698 3.960 0.001 0.000 0.253 162 G HA3 -0.262 3.698 3.960 0.001 0.000 0.253 162 G C 1.216 176.144 174.900 0.047 0.000 0.979 162 G CA 0.498 45.621 45.100 0.039 0.000 0.641 162 G HN 0.733 nan 8.290 nan 0.000 0.530 163 R N -0.122 120.406 120.500 0.046 0.000 2.476 163 R HA 0.425 4.765 4.340 0.001 0.000 0.276 163 R C 1.516 177.854 176.300 0.064 0.000 0.941 163 R CA 0.871 57.001 56.100 0.050 0.000 1.088 163 R CB 0.913 31.238 30.300 0.041 0.000 1.216 163 R HN 1.320 nan 8.270 nan 0.000 0.533 164 G N 0.330 109.169 108.800 0.064 0.000 2.155 164 G HA2 -0.189 3.771 3.960 0.001 0.000 0.130 164 G HA3 -0.189 3.771 3.960 0.001 0.000 0.130 164 G C 0.820 175.741 174.900 0.034 0.000 1.027 164 G CA 0.076 45.220 45.100 0.074 0.000 0.705 164 G HN 0.276 nan 8.290 nan 0.000 0.496 165 A N -0.184 122.646 122.820 0.017 0.000 1.902 165 A HA 0.226 4.546 4.320 0.001 0.000 0.217 165 A C 2.538 180.117 177.584 -0.008 0.000 1.181 165 A CA 2.626 54.655 52.037 -0.015 0.000 0.623 165 A CB -0.395 18.607 19.000 0.002 0.000 0.818 165 A HN 1.062 nan 8.150 nan 0.000 0.443 166 V N 0.019 119.947 119.914 0.024 0.000 2.358 166 V HA -0.222 3.898 4.120 0.001 0.000 0.246 166 V C 2.648 178.762 176.094 0.033 0.000 1.047 166 V CA 2.277 64.595 62.300 0.029 0.000 1.035 166 V CB -0.819 31.031 31.823 0.045 0.000 0.658 166 V HN 0.658 nan 8.190 nan 0.000 0.452 167 R N 0.878 121.412 120.500 0.057 0.000 2.103 167 R HA -0.225 4.116 4.340 0.001 0.000 0.242 167 R C 2.203 178.538 176.300 0.059 0.000 1.142 167 R CA 2.264 58.421 56.100 0.095 0.000 0.960 167 R CB -0.688 29.700 30.300 0.146 0.000 0.858 167 R HN 0.658 nan 8.270 nan 0.000 0.439 168 E N -0.688 119.458 120.200 -0.089 0.000 2.058 168 E HA -0.170 4.180 4.350 0.001 0.000 0.194 168 E C 1.727 178.230 176.600 -0.161 0.000 0.997 168 E CA 1.835 57.990 56.400 -0.408 0.000 0.801 168 E CB 0.033 29.329 29.700 -0.673 0.000 0.746 168 E HN 0.249 nan 8.360 nan 0.000 0.450 169 V N 0.458 120.337 119.914 -0.058 0.000 2.307 169 V HA -0.315 3.805 4.120 0.001 0.000 0.245 169 V C 2.579 178.669 176.094 -0.008 0.000 1.045 169 V CA 1.603 63.892 62.300 -0.019 0.000 1.024 169 V CB -0.525 31.312 31.823 0.023 0.000 0.651 169 V HN 0.536 nan 8.190 nan 0.000 0.449 170 C N 0.287 119.597 119.300 0.017 0.000 2.393 170 C HA -0.201 4.260 4.460 0.001 0.000 0.276 170 C C 2.566 177.585 174.990 0.049 0.000 1.215 170 C CA 1.078 60.116 59.018 0.032 0.000 1.743 170 C CB -1.145 26.623 27.740 0.048 0.000 2.044 170 C HN 0.594 nan 8.230 nan 0.000 0.464 171 D N 0.483 120.937 120.400 0.090 0.000 2.133 171 D HA -0.132 4.509 4.640 0.001 0.000 0.195 171 D C 1.890 178.238 176.300 0.080 0.000 0.997 171 D CA 1.037 55.116 54.000 0.132 0.000 0.840 171 D CB -0.604 40.363 40.800 0.280 0.000 0.947 171 D HN 0.374 nan 8.370 nan 0.000 0.452 172 L N 0.649 121.888 121.223 0.026 0.000 1.994 172 L HA -0.126 4.215 4.340 0.001 0.000 0.208 172 L C 2.249 179.096 176.870 -0.038 0.000 1.071 172 L CA 1.423 56.237 54.840 -0.043 0.000 0.745 172 L CB -0.604 41.350 42.059 -0.175 0.000 0.892 172 L HN 0.019 nan 8.230 nan 0.000 0.431 173 L N -1.225 119.981 121.223 -0.029 0.000 2.012 173 L HA -0.265 4.075 4.340 0.001 0.000 0.210 173 L C 2.573 179.441 176.870 -0.004 0.000 1.073 173 L CA 1.542 56.371 54.840 -0.018 0.000 0.748 173 L CB -0.753 41.300 42.059 -0.010 0.000 0.891 173 L HN 0.317 nan 8.230 nan 0.000 0.431 174 L N -0.690 120.539 121.223 0.010 0.000 2.046 174 L HA -0.241 4.100 4.340 0.001 0.000 0.208 174 L C 2.600 179.480 176.870 0.017 0.000 1.077 174 L CA 0.845 55.696 54.840 0.017 0.000 0.747 174 L CB -0.500 41.577 42.059 0.031 0.000 0.896 174 L HN 0.239 nan 8.230 nan 0.000 0.432 175 L N 0.277 121.513 121.223 0.022 0.000 2.017 175 L HA -0.163 4.177 4.340 0.001 0.000 0.208 175 L C 2.622 179.495 176.870 0.006 0.000 1.073 175 L CA 2.033 56.884 54.840 0.019 0.000 0.745 175 L CB -0.663 41.412 42.059 0.026 0.000 0.894 175 L HN 0.151 nan 8.230 nan 0.000 0.432 176 A N -1.333 121.483 122.820 -0.005 0.000 1.972 176 A HA -0.215 4.105 4.320 0.001 0.000 0.219 176 A C 2.084 179.666 177.584 -0.004 0.000 1.169 176 A CA 1.737 53.768 52.037 -0.011 0.000 0.635 176 A CB -0.479 18.507 19.000 -0.023 0.000 0.810 176 A HN 0.697 nan 8.150 nan 0.000 0.446 177 Q N -1.548 118.251 119.800 -0.001 0.000 2.280 177 Q HA 0.309 4.650 4.340 0.001 0.000 0.201 177 Q C 0.830 176.832 176.000 0.003 0.000 0.890 177 Q CA 0.213 56.017 55.803 0.000 0.000 0.947 177 Q CB 0.298 29.036 28.738 -0.000 0.000 1.081 177 Q HN 0.803 nan 8.270 nan 0.000 0.502 178 G N 1.851 110.655 108.800 0.005 0.000 2.221 178 G HA2 -0.322 3.638 3.960 0.001 0.000 0.265 178 G HA3 -0.322 3.638 3.960 0.001 0.000 0.265 178 G C 0.488 175.394 174.900 0.009 0.000 1.041 178 G CA 0.722 45.826 45.100 0.007 0.000 0.807 178 G HN 0.354 nan 8.290 nan 0.000 0.502 179 K N -1.244 119.163 120.400 0.011 0.000 2.402 179 K HA 0.375 4.695 4.320 0.001 0.000 0.203 179 K C 2.109 178.721 176.600 0.020 0.000 1.077 179 K CA -0.005 56.289 56.287 0.012 0.000 1.051 179 K CB 0.354 32.858 32.500 0.007 0.000 0.907 179 K HN 0.241 nan 8.250 nan 0.000 0.554 180 L N 1.987 123.226 121.223 0.027 0.000 2.056 180 L HA -0.144 4.197 4.340 0.001 0.000 0.207 180 L C 1.182 178.078 176.870 0.045 0.000 1.078 180 L CA 2.005 56.870 54.840 0.043 0.000 0.749 180 L CB -0.166 41.922 42.059 0.047 0.000 0.901 180 L HN 0.080 nan 8.230 nan 0.000 0.433 181 D N -0.377 120.043 120.400 0.033 0.000 2.218 181 D HA -0.143 4.497 4.640 0.001 0.000 0.204 181 D C 1.658 177.977 176.300 0.032 0.000 0.976 181 D CA 1.050 55.068 54.000 0.030 0.000 0.853 181 D CB 0.021 40.833 40.800 0.020 0.000 0.939 181 D HN 0.430 nan 8.370 nan 0.000 0.481 182 E N -0.327 119.889 120.200 0.027 0.000 2.526 182 E HA 0.267 4.617 4.350 0.001 0.000 0.208 182 E C 0.235 176.847 176.600 0.021 0.000 0.997 182 E CA -0.152 56.262 56.400 0.023 0.000 0.961 182 E CB 0.554 30.263 29.700 0.014 0.000 1.030 182 E HN 0.088 nan 8.360 nan 0.000 0.483 183 A N 1.759 124.595 122.820 0.027 0.000 2.462 183 A HA 0.244 4.564 4.320 0.001 0.000 0.243 183 A C 0.251 177.835 177.584 0.001 0.000 1.076 183 A CA 0.203 52.244 52.037 0.008 0.000 0.773 183 A CB 0.403 19.411 19.000 0.015 0.000 1.010 183 A HN -0.183 nan 8.150 nan 0.000 0.493 184 K N 1.260 121.623 120.400 -0.061 0.000 2.426 184 K HA 0.636 4.956 4.320 0.001 0.000 0.254 184 K C 0.024 176.466 176.600 -0.263 0.000 0.936 184 K CA -0.071 56.161 56.287 -0.093 0.000 0.801 184 K CB 2.042 34.519 32.500 -0.039 0.000 1.139 184 K HN 0.952 nan 8.250 nan 0.000 0.424 185 G N 1.320 109.811 108.800 -0.515 0.000 2.949 185 G HA2 0.587 4.548 3.960 0.001 0.000 0.285 185 G HA3 0.587 4.548 3.960 0.001 0.000 0.285 185 G C -1.470 173.195 174.900 -0.392 0.000 1.395 185 G CA -0.425 44.210 45.100 -0.774 0.000 0.901 185 G HN 0.311 nan 8.290 nan 0.000 0.519 186 Q N -0.408 119.270 119.800 -0.203 0.000 2.323 186 Q HA 0.576 4.917 4.340 0.001 0.000 0.271 186 Q C -0.526 175.629 176.000 0.258 0.000 1.048 186 Q CA -0.451 55.415 55.803 0.105 0.000 0.792 186 Q CB 2.205 30.961 28.738 0.029 0.000 1.280 186 Q HN 0.405 nan 8.270 nan 0.000 0.441 187 S N 3.488 119.389 115.700 0.335 0.000 2.701 187 S HA 0.541 5.012 4.470 0.001 0.000 0.317 187 S C -0.339 174.334 174.600 0.121 0.000 1.149 187 S CA -0.243 58.097 58.200 0.232 0.000 1.052 187 S CB -0.832 62.435 63.200 0.112 0.000 1.257 187 S HN 0.511 nan 8.310 nan 0.000 0.532 188 I N 0.000 120.630 120.570 0.100 0.000 2.984 188 I HA 0.000 4.170 4.170 0.001 0.000 0.288 188 I CA 0.000 61.334 61.300 0.056 0.000 1.566 188 I CB 0.000 38.019 38.000 0.032 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494