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 3i8f_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.550 177.584 -0.057 0.000 1.274 2 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 2 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 3 V N 1.208 121.079 119.914 -0.073 0.000 2.850 3 V HA 0.193 4.313 4.120 0.000 0.000 0.233 3 V C -1.370 174.672 176.094 -0.086 0.000 1.924 3 V CA -0.088 62.163 62.300 -0.083 0.000 0.752 3 V CB 0.205 31.995 31.823 -0.054 0.000 1.229 3 V HN 0.992 nan 8.190 nan 0.000 0.564 4 K N 5.368 125.695 120.400 -0.122 0.000 2.469 4 K HA 0.409 4.729 4.320 0.000 0.000 0.274 4 K C -0.249 176.213 176.600 -0.231 0.000 0.983 4 K CA 0.044 56.208 56.287 -0.206 0.000 0.974 4 K CB 0.633 32.959 32.500 -0.290 0.000 0.913 4 K HN 0.572 nan 8.250 nan 0.000 0.493 5 K N 1.584 121.805 120.400 -0.299 0.000 2.395 5 K HA 0.457 4.777 4.320 0.000 0.000 0.247 5 K C -1.006 175.393 176.600 -0.335 0.000 0.973 5 K CA -0.800 55.395 56.287 -0.154 0.000 0.828 5 K CB 1.201 33.693 32.500 -0.014 0.000 1.272 5 K HN 0.242 nan 8.250 nan 0.000 0.439 6 F N 0.880 120.863 119.950 0.056 0.000 2.575 6 F HA 0.452 4.979 4.527 0.000 0.000 0.330 6 F C 0.459 176.298 175.800 0.064 0.000 1.056 6 F CA -0.982 57.070 58.000 0.088 0.000 0.964 6 F CB 1.033 40.045 39.000 0.020 0.000 1.258 6 F HN 0.089 nan 8.300 nan 0.000 0.484 7 K N 2.176 122.784 120.400 0.347 0.000 2.118 7 K HA 0.261 4.581 4.320 0.000 0.000 0.264 7 K C -2.190 174.486 176.600 0.127 0.000 1.000 7 K CA -1.591 54.837 56.287 0.235 0.000 0.929 7 K CB 0.599 33.260 32.500 0.269 0.000 1.021 7 K HN 0.255 nan 8.250 nan 0.000 0.463 8 P HA -0.069 nan 4.420 nan 0.000 0.262 8 P C -0.272 177.022 177.300 -0.010 0.000 1.647 8 P CA 0.277 63.324 63.100 -0.088 0.000 0.865 8 P CB -0.703 30.935 31.700 -0.104 0.000 1.834 9 Y N -1.360 118.941 120.300 0.002 0.000 2.632 9 Y HA 0.224 4.774 4.550 0.000 0.000 0.301 9 Y C 0.737 176.628 175.900 -0.015 0.000 1.172 9 Y CA -0.164 57.937 58.100 0.002 0.000 1.328 9 Y CB -0.680 37.795 38.460 0.025 0.000 1.016 9 Y HN 0.097 nan 8.280 nan 0.000 0.529 10 T N 0.178 114.639 114.554 -0.155 0.000 3.225 10 T HA 0.306 4.656 4.350 0.000 0.000 0.356 10 T C -3.393 171.179 174.700 -0.214 0.000 1.460 10 T CA -1.800 60.210 62.100 -0.149 0.000 1.126 10 T CB 2.071 70.843 68.868 -0.160 0.000 1.321 10 T HN -0.096 nan 8.240 nan 0.000 0.478 11 P HA 0.145 nan 4.420 nan 0.000 0.268 11 P C 0.756 177.930 177.300 -0.210 0.000 1.208 11 P CA 1.322 64.308 63.100 -0.191 0.000 0.777 11 P CB 0.957 32.579 31.700 -0.130 0.000 0.875 12 S N 0.145 115.703 115.700 -0.237 0.000 2.361 12 S HA -0.271 4.199 4.470 0.000 0.000 0.247 12 S C 1.381 175.835 174.600 -0.244 0.000 1.218 12 S CA 1.188 59.272 58.200 -0.193 0.000 1.502 12 S CB -2.115 60.994 63.200 -0.151 0.000 1.893 12 S HN 0.592 nan 8.310 nan 0.000 0.610 13 R N 1.965 122.272 120.500 -0.322 0.000 2.280 13 R HA 0.390 4.730 4.340 0.000 0.000 0.195 13 R C 2.184 178.305 176.300 -0.299 0.000 0.935 13 R CA 1.067 56.910 56.100 -0.428 0.000 1.033 13 R CB -0.378 29.511 30.300 -0.686 0.000 0.964 13 R HN 0.729 nan 8.270 nan 0.000 0.489 14 R N -1.077 119.230 120.500 -0.322 0.000 2.092 14 R HA -0.043 4.297 4.340 0.000 0.000 0.231 14 R C 0.798 176.962 176.300 -0.225 0.000 1.119 14 R CA 1.579 57.459 56.100 -0.366 0.000 0.970 14 R CB -0.100 29.792 30.300 -0.679 0.000 0.864 14 R HN 0.309 nan 8.270 nan 0.000 0.440 15 F N -0.466 119.460 119.950 -0.041 0.000 2.704 15 F HA 0.247 4.774 4.527 -0.000 0.000 0.304 15 F C 0.941 176.736 175.800 -0.007 0.000 1.094 15 F CA -0.943 57.045 58.000 -0.019 0.000 1.275 15 F CB 0.458 39.435 39.000 -0.038 0.000 1.073 15 F HN 0.001 nan 8.300 nan 0.000 0.586 16 M N 2.264 121.935 119.600 0.118 0.000 2.239 16 M HA 0.152 4.632 4.480 0.000 0.000 0.348 16 M C -0.115 176.341 176.300 0.261 0.000 1.239 16 M CA 0.528 55.862 55.300 0.057 0.000 1.114 16 M CB 0.586 33.072 32.600 -0.190 0.000 1.641 16 M HN 0.066 nan 8.290 nan 0.000 0.453 17 T N 2.589 117.286 114.554 0.238 0.000 2.886 17 T HA 0.622 4.972 4.350 0.000 0.000 0.292 17 T C -0.971 173.896 174.700 0.278 0.000 1.012 17 T CA -0.939 61.343 62.100 0.304 0.000 0.982 17 T CB 1.718 70.667 68.868 0.135 0.000 1.018 17 T HN 0.599 nan 8.240 nan 0.000 0.451 18 V N 2.504 122.622 119.914 0.341 0.000 2.555 18 V HA 0.821 4.941 4.120 0.000 0.000 0.302 18 V C 0.597 176.711 176.094 0.033 0.000 1.038 18 V CA -0.593 61.861 62.300 0.257 0.000 0.887 18 V CB 1.087 33.188 31.823 0.462 0.000 0.991 18 V HN 1.457 nan 8.190 nan 0.000 0.434 19 A N 4.994 127.769 122.820 -0.075 0.000 2.475 19 A HA 0.337 4.657 4.320 0.000 0.000 0.239 19 A C 0.113 177.290 177.584 -0.678 0.000 1.087 19 A CA 0.372 52.225 52.037 -0.306 0.000 0.779 19 A CB 0.017 18.848 19.000 -0.282 0.000 1.036 19 A HN 1.022 nan 8.150 nan 0.000 0.506 20 D N -0.053 119.998 120.400 -0.582 0.000 2.308 20 D HA 0.410 5.050 4.640 0.000 0.000 0.242 20 D C -1.265 174.724 176.300 -0.519 0.000 1.059 20 D CA -0.348 53.341 54.000 -0.518 0.000 0.830 20 D CB 0.885 41.569 40.800 -0.193 0.000 1.161 20 D HN 0.260 nan 8.370 nan 0.000 0.494 21 F N 1.757 121.755 119.950 0.081 0.000 2.753 21 F HA 0.140 4.667 4.527 0.000 0.000 0.314 21 F C 1.986 177.822 175.800 0.060 0.000 1.215 21 F CA -0.786 57.269 58.000 0.091 0.000 1.243 21 F CB 0.298 39.372 39.000 0.122 0.000 1.400 21 F HN 0.349 nan 8.300 nan 0.000 0.548 22 S N -1.232 114.544 115.700 0.126 0.000 2.395 22 S HA -0.050 4.420 4.470 0.000 0.000 0.225 22 S C 1.182 175.831 174.600 0.082 0.000 1.027 22 S CA 0.562 58.815 58.200 0.088 0.000 0.965 22 S CB -0.116 63.107 63.200 0.038 0.000 0.812 22 S HN 0.342 nan 8.310 nan 0.000 0.482 23 E N 1.029 121.277 120.200 0.080 0.000 2.311 23 E HA 0.267 4.617 4.350 0.000 0.000 0.198 23 E C 0.365 177.022 176.600 0.094 0.000 1.115 23 E CA -0.137 56.303 56.400 0.065 0.000 1.140 23 E CB 0.063 29.789 29.700 0.043 0.000 1.204 23 E HN 0.419 nan 8.360 nan 0.000 0.446 24 I N 0.862 121.510 120.570 0.130 0.000 3.875 24 I HA -0.040 4.130 4.170 0.000 0.000 0.329 24 I C 0.658 176.829 176.117 0.091 0.000 1.295 24 I CA 0.260 61.649 61.300 0.149 0.000 1.129 24 I CB -0.762 37.377 38.000 0.233 0.000 1.008 24 I HN 0.082 nan 8.210 nan 0.000 0.413 25 T N 1.207 115.797 114.554 0.060 0.000 0.541 25 T HA -0.288 4.062 4.350 0.000 0.000 0.774 25 T C 0.935 175.653 174.700 0.029 0.000 0.992 25 T CA 0.699 62.817 62.100 0.031 0.000 4.077 25 T CB 0.093 68.966 68.868 0.008 0.000 2.303 25 T HN 0.332 nan 8.240 nan 0.000 0.398 26 K N 2.556 122.965 120.400 0.015 0.000 2.732 26 K HA 0.075 4.395 4.320 0.000 0.000 0.206 26 K C 1.571 178.180 176.600 0.014 0.000 0.992 26 K CA 1.124 57.418 56.287 0.013 0.000 1.035 26 K CB -0.473 32.032 32.500 0.007 0.000 0.843 26 K HN 0.525 nan 8.250 nan 0.000 0.488 27 T N -0.547 114.020 114.554 0.022 0.000 3.074 27 T HA 0.112 4.462 4.350 0.000 0.000 0.181 27 T C 0.536 175.250 174.700 0.023 0.000 0.714 27 T CA 0.133 62.249 62.100 0.028 0.000 2.341 27 T CB 0.173 69.066 68.868 0.042 0.000 2.346 27 T HN 0.328 nan 8.240 nan 0.000 0.391 28 E N -0.688 119.532 120.200 0.034 0.000 3.881 28 E HA -0.111 4.239 4.350 0.000 0.000 0.165 28 E C -2.505 174.101 176.600 0.009 0.000 1.025 28 E CA 0.571 56.969 56.400 -0.003 0.000 2.665 28 E CB -2.002 27.675 29.700 -0.039 0.000 1.584 28 E HN 0.435 nan 8.360 nan 0.000 0.579 29 P HA 0.194 nan 4.420 nan 0.000 0.286 29 P C -0.781 176.556 177.300 0.061 0.000 1.261 29 P CA 0.107 63.221 63.100 0.023 0.000 0.821 29 P CB 0.968 32.675 31.700 0.011 0.000 1.013 30 E N 1.521 121.767 120.200 0.077 0.000 2.314 30 E HA 0.190 4.540 4.350 0.000 0.000 0.262 30 E C -0.022 176.650 176.600 0.120 0.000 1.093 30 E CA -0.844 55.636 56.400 0.134 0.000 0.908 30 E CB 1.056 30.822 29.700 0.109 0.000 1.091 30 E HN 0.408 nan 8.360 nan 0.000 0.425 31 K N 1.327 121.836 120.400 0.181 0.000 2.262 31 K HA 0.059 4.379 4.320 0.000 0.000 0.288 31 K C -0.422 176.241 176.600 0.106 0.000 1.090 31 K CA -0.192 56.171 56.287 0.127 0.000 0.918 31 K CB 0.053 32.628 32.500 0.124 0.000 1.139 31 K HN 0.461 nan 8.250 nan 0.000 0.462 32 S N 4.965 120.701 115.700 0.060 0.000 2.519 32 S HA 0.155 4.625 4.470 0.000 0.000 0.310 32 S C 0.340 174.964 174.600 0.040 0.000 1.201 32 S CA -0.336 57.888 58.200 0.040 0.000 1.179 32 S CB 0.158 63.374 63.200 0.026 0.000 1.104 32 S HN 0.844 nan 8.310 nan 0.000 0.527 33 L N 2.958 124.208 121.223 0.045 0.000 1.371 33 L HA 0.177 4.517 4.340 0.000 0.000 0.035 33 L C -0.612 176.288 176.870 0.050 0.000 1.711 33 L CA -0.006 54.857 54.840 0.040 0.000 0.995 33 L CB -0.320 41.764 42.059 0.041 0.000 1.818 33 L HN 0.450 nan 8.230 nan 0.000 0.394 34 V N 4.062 124.032 119.914 0.093 0.000 2.302 34 V HA 0.336 4.456 4.120 0.000 0.000 0.244 34 V C -0.364 175.784 176.094 0.091 0.000 1.160 34 V CA 0.636 63.006 62.300 0.117 0.000 1.127 34 V CB -1.692 30.263 31.823 0.220 0.000 1.253 34 V HN 0.605 nan 8.190 nan 0.000 0.496 35 K N 4.587 124.975 120.400 -0.021 0.000 4.264 35 K HA -0.105 4.215 4.320 0.000 0.000 0.718 35 K C -2.849 173.732 176.600 -0.031 0.000 2.569 35 K CA 0.219 56.437 56.287 -0.116 0.000 1.807 35 K CB -1.095 31.187 32.500 -0.364 0.000 2.662 35 K HN 0.501 nan 8.250 nan 0.000 0.202 36 P HA 0.383 nan 4.420 nan 0.000 0.296 36 P C -0.708 176.595 177.300 0.006 0.000 1.310 36 P CA -0.668 62.393 63.100 -0.065 0.000 0.900 36 P CB 1.099 32.766 31.700 -0.055 0.000 1.111 37 L N 1.761 123.021 121.223 0.061 0.000 2.416 37 L HA 0.404 4.744 4.340 0.000 0.000 0.262 37 L C 1.153 178.079 176.870 0.094 0.000 1.093 37 L CA -0.942 53.955 54.840 0.095 0.000 0.801 37 L CB 1.007 43.165 42.059 0.165 0.000 1.191 37 L HN 0.384 nan 8.230 nan 0.000 0.459 38 K N 2.273 122.711 120.400 0.062 0.000 2.295 38 K HA 0.107 4.427 4.320 0.000 0.000 0.270 38 K C -0.601 176.036 176.600 0.063 0.000 1.011 38 K CA -0.189 56.129 56.287 0.051 0.000 0.953 38 K CB 0.686 33.203 32.500 0.028 0.000 0.956 38 K HN 0.408 nan 8.250 nan 0.000 0.477 39 K N 2.722 123.160 120.400 0.064 0.000 2.394 39 K HA 0.159 4.479 4.320 0.000 0.000 0.260 39 K C -1.246 175.369 176.600 0.025 0.000 0.967 39 K CA -0.506 55.813 56.287 0.054 0.000 0.855 39 K CB 1.342 33.904 32.500 0.103 0.000 1.101 39 K HN 0.556 nan 8.250 nan 0.000 0.433 40 T N 2.718 117.273 114.554 0.000 0.000 2.751 40 T HA 0.147 4.497 4.350 0.000 0.000 0.290 40 T C 0.398 175.100 174.700 0.004 0.000 0.919 40 T CA -0.307 61.792 62.100 -0.002 0.000 1.136 40 T CB 0.772 69.632 68.868 -0.014 0.000 0.875 40 T HN 0.677 nan 8.240 nan 0.000 0.532 41 G N 1.370 110.178 108.800 0.014 0.000 2.400 41 G HA2 0.632 4.592 3.960 0.000 0.000 0.301 41 G HA3 0.632 4.592 3.960 0.000 0.000 0.301 41 G C -0.041 174.867 174.900 0.014 0.000 1.154 41 G CA -0.692 44.421 45.100 0.021 0.000 0.852 41 G HN 0.987 nan 8.290 nan 0.000 0.511 42 G N 1.056 109.866 108.800 0.016 0.000 1.932 42 G HA2 0.383 4.343 3.960 0.000 0.000 0.260 42 G HA3 0.383 4.343 3.960 0.000 0.000 0.260 42 G C 0.104 175.011 174.900 0.011 0.000 1.708 42 G CA -0.706 44.401 45.100 0.010 0.000 0.912 42 G HN 0.870 nan 8.290 nan 0.000 0.710 43 R N 0.443 120.950 120.500 0.012 0.000 2.328 43 R HA 0.248 4.588 4.340 0.000 0.000 0.206 43 R C 0.530 176.828 176.300 -0.003 0.000 0.990 43 R CA 0.223 56.329 56.100 0.010 0.000 1.085 43 R CB -0.455 29.853 30.300 0.013 0.000 0.998 43 R HN 0.545 nan 8.270 nan 0.000 0.484 44 N N -1.158 117.538 118.700 -0.006 0.000 2.934 44 N HA 0.188 4.928 4.740 0.000 0.000 0.253 44 N C -1.240 174.261 175.510 -0.014 0.000 1.466 44 N CA -1.012 52.030 53.050 -0.013 0.000 0.858 44 N CB 0.215 38.693 38.487 -0.015 0.000 1.459 44 N HN 0.054 nan 8.380 nan 0.000 0.532 45 N N -0.792 117.898 118.700 -0.018 0.000 2.385 45 N HA 0.139 4.879 4.740 0.000 0.000 0.291 45 N C -0.782 174.719 175.510 -0.016 0.000 1.298 45 N CA -0.187 52.851 53.050 -0.019 0.000 0.955 45 N CB -0.418 38.054 38.487 -0.023 0.000 1.096 45 N HN 0.639 nan 8.380 nan 0.000 0.543 46 Q N -0.532 119.259 119.800 -0.016 0.000 2.359 46 Q HA 0.475 4.815 4.340 0.000 0.000 0.249 46 Q C 0.752 176.745 176.000 -0.012 0.000 1.181 46 Q CA 0.496 56.291 55.803 -0.013 0.000 0.897 46 Q CB -0.204 28.526 28.738 -0.013 0.000 1.424 46 Q HN 0.912 nan 8.270 nan 0.000 0.478 47 G N 1.406 110.199 108.800 -0.010 0.000 2.893 47 G HA2 -0.200 3.760 3.960 0.000 0.000 0.222 47 G HA3 -0.200 3.760 3.960 0.000 0.000 0.222 47 G C -0.716 174.179 174.900 -0.009 0.000 1.345 47 G CA -0.930 44.164 45.100 -0.009 0.000 1.129 47 G HN 0.475 nan 8.290 nan 0.000 0.560 48 R N 1.361 121.855 120.500 -0.010 0.000 2.827 48 R HA 0.394 4.734 4.340 0.000 0.000 0.269 48 R C 0.991 177.282 176.300 -0.015 0.000 1.048 48 R CA 0.231 56.325 56.100 -0.010 0.000 1.173 48 R CB -0.190 30.106 30.300 -0.007 0.000 1.070 48 R HN 1.121 nan 8.270 nan 0.000 0.498 49 I N -0.747 119.812 120.570 -0.018 0.000 2.474 49 I HA 0.121 4.291 4.170 0.000 0.000 0.287 49 I C 0.683 176.785 176.117 -0.025 0.000 1.048 49 I CA -0.153 61.132 61.300 -0.026 0.000 1.383 49 I CB 1.502 39.475 38.000 -0.045 0.000 1.412 49 I HN 0.717 nan 8.210 nan 0.000 0.531 50 T N 2.630 117.167 114.554 -0.027 0.000 3.044 50 T HA 0.345 4.695 4.350 0.000 0.000 0.260 50 T C 0.168 174.852 174.700 -0.027 0.000 1.019 50 T CA -0.219 61.862 62.100 -0.033 0.000 0.921 50 T CB -0.110 68.732 68.868 -0.043 0.000 1.053 50 T HN 0.417 nan 8.240 nan 0.000 0.533 51 V N 2.257 122.157 119.914 -0.024 0.000 2.555 51 V HA 0.424 4.544 4.120 0.000 0.000 0.283 51 V C -0.422 175.630 176.094 -0.070 0.000 1.020 51 V CA -1.357 60.938 62.300 -0.009 0.000 0.883 51 V CB 1.388 33.220 31.823 0.015 0.000 1.030 51 V HN 0.325 nan 8.190 nan 0.000 0.448 52 R N 3.261 123.655 120.500 -0.177 0.000 2.784 52 R HA 0.415 4.755 4.340 0.000 0.000 0.266 52 R C 0.217 176.261 176.300 -0.427 0.000 1.044 52 R CA -0.190 55.567 56.100 -0.572 0.000 1.151 52 R CB -0.092 29.483 30.300 -1.208 0.000 1.037 52 R HN 0.611 nan 8.270 nan 0.000 0.478 53 F N -2.433 117.496 119.950 -0.034 0.000 3.057 53 F HA -0.264 4.263 4.527 0.000 0.000 0.287 53 F C -0.040 175.768 175.800 0.013 0.000 0.834 53 F CA 0.456 58.441 58.000 -0.025 0.000 1.147 53 F CB -1.433 37.517 39.000 -0.082 0.000 1.245 53 F HN 0.411 nan 8.300 nan 0.000 0.509 54 R N 0.806 121.368 120.500 0.104 0.000 2.604 54 R HA 0.880 5.220 4.340 0.000 0.000 0.287 54 R C 0.605 176.952 176.300 0.078 0.000 0.970 54 R CA -0.270 55.888 56.100 0.096 0.000 0.946 54 R CB 1.547 31.886 30.300 0.065 0.000 1.127 54 R HN 0.533 nan 8.270 nan 0.000 0.473 55 G N -0.612 108.240 108.800 0.086 0.000 2.317 55 G HA2 0.377 4.337 3.960 0.000 0.000 0.445 55 G HA3 0.377 4.337 3.960 0.000 0.000 0.445 55 G C -0.153 174.800 174.900 0.089 0.000 1.486 55 G CA 0.225 45.370 45.100 0.075 0.000 0.991 55 G HN 0.873 nan 8.290 nan 0.000 0.660 56 G N -0.620 108.226 108.800 0.077 0.000 2.645 56 G HA2 0.472 4.432 3.960 0.000 0.000 0.239 56 G HA3 0.472 4.432 3.960 0.000 0.000 0.239 56 G C 1.469 176.436 174.900 0.111 0.000 1.331 56 G CA 1.449 46.601 45.100 0.088 0.000 0.890 56 G HN 3.213 nan 8.290 nan 0.000 0.572 57 G N -1.805 107.084 108.800 0.148 0.000 3.153 57 G HA2 0.298 4.258 3.960 0.000 0.000 0.686 57 G HA3 0.298 4.258 3.960 0.000 0.000 0.686 57 G C -0.029 174.967 174.900 0.161 0.000 0.995 57 G CA 0.797 46.012 45.100 0.193 0.000 0.783 57 G HN 2.339 nan 8.290 nan 0.000 0.551 58 H N 0.676 119.793 119.070 0.078 0.000 3.174 58 H HA 0.138 4.694 4.556 0.000 0.000 0.323 58 H C 1.219 176.568 175.328 0.034 0.000 1.022 58 H CA 1.558 57.620 56.048 0.022 0.000 1.322 58 H CB 0.524 30.285 29.762 -0.002 0.000 1.229 58 H HN 0.836 nan 8.280 nan 0.000 0.597 59 K N 2.833 123.053 120.400 -0.301 0.000 2.401 59 K HA 0.161 4.481 4.320 0.000 0.000 0.278 59 K C -0.502 176.184 176.600 0.143 0.000 1.018 59 K CA 0.187 56.420 56.287 -0.089 0.000 0.981 59 K CB 0.513 32.895 32.500 -0.197 0.000 0.933 59 K HN 0.587 nan 8.250 nan 0.000 0.477 60 R N 2.968 123.538 120.500 0.116 0.000 2.837 60 R HA 0.505 4.845 4.340 0.000 0.000 0.271 60 R C -1.397 174.966 176.300 0.105 0.000 0.993 60 R CA -1.278 54.908 56.100 0.142 0.000 0.931 60 R CB 1.173 31.564 30.300 0.152 0.000 1.206 60 R HN 0.313 nan 8.270 nan 0.000 0.474 61 L N 2.560 123.843 121.223 0.099 0.000 2.343 61 L HA 0.317 4.657 4.340 0.000 0.000 0.278 61 L C -1.058 175.854 176.870 0.070 0.000 0.996 61 L CA -0.759 54.126 54.840 0.075 0.000 0.831 61 L CB 0.936 43.021 42.059 0.043 0.000 1.232 61 L HN 0.531 nan 8.230 nan 0.000 0.413 62 Y N 3.871 124.162 120.300 -0.015 0.000 2.497 62 Y HA 0.292 4.842 4.550 0.000 0.000 0.334 62 Y C 0.149 175.992 175.900 -0.095 0.000 1.199 62 Y CA -0.128 57.946 58.100 -0.044 0.000 1.425 62 Y CB 0.505 38.942 38.460 -0.039 0.000 1.291 62 Y HN 0.523 nan 8.280 nan 0.000 0.562 63 R N 7.238 127.064 120.500 -1.123 0.000 2.278 63 R HA 0.242 4.582 4.340 0.000 0.000 0.322 63 R C -0.544 174.914 176.300 -1.403 0.000 1.058 63 R CA -0.565 54.922 56.100 -1.022 0.000 0.991 63 R CB 0.068 29.872 30.300 -0.827 0.000 1.140 63 R HN 0.782 nan 8.270 nan 0.000 0.518 64 I N 4.870 124.914 120.570 -0.876 0.000 2.849 64 I HA -0.009 4.161 4.170 0.000 0.000 0.288 64 I C -0.228 175.665 176.117 -0.372 0.000 1.156 64 I CA -0.064 61.032 61.300 -0.341 0.000 1.394 64 I CB -0.114 37.885 38.000 -0.002 0.000 1.462 64 I HN 0.516 nan 8.210 nan 0.000 0.587 65 I N 5.675 125.975 120.570 -0.450 0.000 2.577 65 I HA 0.403 4.573 4.170 0.000 0.000 0.300 65 I C -0.186 175.647 176.117 -0.474 0.000 0.990 65 I CA -0.236 60.786 61.300 -0.463 0.000 1.283 65 I CB 1.195 38.849 38.000 -0.576 0.000 1.411 65 I HN 0.493 nan 8.210 nan 0.000 0.515 66 D N 4.956 125.193 120.400 -0.272 0.000 2.374 66 D HA 0.163 4.803 4.640 0.000 0.000 0.240 66 D C -0.185 176.069 176.300 -0.078 0.000 1.229 66 D CA 0.311 54.211 54.000 -0.168 0.000 0.895 66 D CB -0.333 40.439 40.800 -0.047 0.000 1.046 66 D HN 0.539 nan 8.370 nan 0.000 0.498 67 F N 2.783 122.695 119.950 -0.064 0.000 2.645 67 F HA 0.118 4.645 4.527 0.000 0.000 0.300 67 F C 0.773 176.495 175.800 -0.131 0.000 1.115 67 F CA -0.420 57.549 58.000 -0.051 0.000 1.355 67 F CB 0.338 39.329 39.000 -0.015 0.000 1.026 67 F HN 0.277 nan 8.300 nan 0.000 0.536 68 K N -0.311 120.020 120.400 -0.115 0.000 3.200 68 K HA 0.209 4.529 4.320 0.000 0.000 0.179 68 K C 0.431 176.719 176.600 -0.521 0.000 1.153 68 K CA -0.553 55.462 56.287 -0.453 0.000 0.836 68 K CB 0.137 31.938 32.500 -1.164 0.000 1.051 68 K HN -0.038 nan 8.250 nan 0.000 0.594 69 R N 0.985 121.374 120.500 -0.185 0.000 2.371 69 R HA -0.152 4.188 4.340 0.000 0.000 0.226 69 R C 0.908 177.110 176.300 -0.163 0.000 1.132 69 R CA 1.906 57.945 56.100 -0.102 0.000 1.027 69 R CB -0.117 30.234 30.300 0.084 0.000 0.848 69 R HN 0.790 nan 8.270 nan 0.000 0.479 70 W N 1.346 122.464 121.300 -0.302 0.000 2.424 70 W HA -0.110 4.550 4.660 0.000 0.000 0.264 70 W C 0.690 177.091 176.519 -0.195 0.000 1.229 70 W CA 0.677 57.766 57.345 -0.427 0.000 1.208 70 W CB -0.425 28.613 29.460 -0.704 0.000 1.127 70 W HN 0.004 nan 8.180 nan 0.000 0.588 71 D N 1.423 121.704 120.400 -0.198 0.000 2.123 71 D HA -0.194 4.446 4.640 0.000 0.000 0.196 71 D C 0.837 177.163 176.300 0.044 0.000 0.992 71 D CA 1.675 55.687 54.000 0.021 0.000 0.833 71 D CB -0.586 40.105 40.800 -0.182 0.000 0.954 71 D HN 0.351 nan 8.370 nan 0.000 0.455 72 K N 1.579 121.958 120.400 -0.036 0.000 3.141 72 K HA 0.208 4.528 4.320 0.000 0.000 0.248 72 K C -0.358 176.298 176.600 0.093 0.000 1.282 72 K CA -0.251 56.025 56.287 -0.020 0.000 1.251 72 K CB 0.777 33.166 32.500 -0.184 0.000 1.533 72 K HN -0.037 nan 8.250 nan 0.000 0.409 73 V N -0.154 119.834 119.914 0.123 0.000 2.694 73 V HA 0.040 4.160 4.120 0.000 0.000 0.306 73 V C 1.620 177.793 176.094 0.132 0.000 1.054 73 V CA 0.663 63.058 62.300 0.157 0.000 1.161 73 V CB 0.079 31.998 31.823 0.160 0.000 0.916 73 V HN 0.852 nan 8.190 nan 0.000 0.490 74 G N 3.671 112.555 108.800 0.140 0.000 2.609 74 G HA2 -0.258 3.702 3.960 0.000 0.000 0.235 74 G HA3 -0.258 3.702 3.960 0.000 0.000 0.235 74 G C 0.236 175.208 174.900 0.120 0.000 1.177 74 G CA 0.281 45.448 45.100 0.111 0.000 0.707 74 G HN 0.706 nan 8.290 nan 0.000 0.513 75 I N 4.530 125.183 120.570 0.138 0.000 2.581 75 I HA 0.202 4.372 4.170 0.000 0.000 0.285 75 I C -1.028 175.243 176.117 0.257 0.000 1.129 75 I CA -1.869 59.537 61.300 0.178 0.000 1.397 75 I CB -0.146 37.955 38.000 0.168 0.000 1.399 75 I HN 0.180 nan 8.210 nan 0.000 0.537 76 P HA 0.538 nan 4.420 nan 0.000 0.282 76 P C -0.958 176.333 177.300 -0.015 0.000 1.287 76 P CA -0.412 62.737 63.100 0.082 0.000 0.792 76 P CB 1.843 33.568 31.700 0.041 0.000 1.163 77 A N -0.587 122.102 122.820 -0.217 0.000 2.599 77 A HA 0.514 4.834 4.320 0.000 0.000 0.294 77 A C -1.235 176.180 177.584 -0.281 0.000 1.055 77 A CA -0.700 51.077 52.037 -0.433 0.000 0.683 77 A CB 0.953 19.139 19.000 -1.358 0.000 1.278 77 A HN 0.393 nan 8.150 nan 0.000 0.412 78 K N 0.667 120.938 120.400 -0.216 0.000 2.183 78 K HA 0.519 4.839 4.320 0.000 0.000 0.274 78 K C -0.621 175.839 176.600 -0.233 0.000 1.009 78 K CA -0.499 55.686 56.287 -0.171 0.000 0.888 78 K CB 1.663 34.098 32.500 -0.108 0.000 1.078 78 K HN 0.424 nan 8.250 nan 0.000 0.459 79 V N 4.549 124.352 119.914 -0.186 0.000 2.359 79 V HA -0.044 4.076 4.120 0.000 0.000 0.248 79 V C 1.038 176.992 176.094 -0.234 0.000 1.091 79 V CA 0.499 62.686 62.300 -0.187 0.000 1.103 79 V CB -0.044 31.710 31.823 -0.115 0.000 1.176 79 V HN 0.971 nan 8.190 nan 0.000 0.488 80 A N 4.253 126.841 122.820 -0.388 0.000 2.016 80 A HA 0.611 4.931 4.320 0.000 0.000 0.217 80 A C 1.096 178.505 177.584 -0.292 0.000 1.162 80 A CA 1.115 52.859 52.037 -0.488 0.000 0.662 80 A CB 0.139 18.392 19.000 -1.245 0.000 0.812 80 A HN 1.174 nan 8.150 nan 0.000 0.450 81 A N -1.592 121.084 122.820 -0.240 0.000 2.586 81 A HA 0.617 4.937 4.320 0.000 0.000 0.291 81 A C -1.409 176.119 177.584 -0.095 0.000 1.062 81 A CA -0.458 51.498 52.037 -0.136 0.000 0.666 81 A CB 0.340 19.271 19.000 -0.116 0.000 1.281 81 A HN 0.234 nan 8.150 nan 0.000 0.421 82 I N 2.017 122.569 120.570 -0.030 0.000 2.464 82 I HA 0.252 4.422 4.170 0.000 0.000 0.277 82 I C -0.186 175.968 176.117 0.062 0.000 1.040 82 I CA -0.057 61.251 61.300 0.012 0.000 1.153 82 I CB 1.301 39.312 38.000 0.019 0.000 1.274 82 I HN 0.735 nan 8.210 nan 0.000 0.469 83 E N 4.268 124.526 120.200 0.097 0.000 2.280 83 E HA 0.246 4.596 4.350 0.000 0.000 0.264 83 E C -1.055 175.646 176.600 0.168 0.000 1.064 83 E CA -0.743 55.749 56.400 0.153 0.000 0.900 83 E CB 1.780 31.610 29.700 0.218 0.000 1.123 83 E HN 0.379 nan 8.360 nan 0.000 0.418 84 Y N 1.164 121.506 120.300 0.070 0.000 2.309 84 Y HA 0.143 4.693 4.550 0.000 0.000 0.327 84 Y C -0.572 175.349 175.900 0.035 0.000 1.172 84 Y CA 0.027 58.165 58.100 0.063 0.000 1.280 84 Y CB 0.959 39.422 38.460 0.005 0.000 1.234 84 Y HN 0.381 nan 8.280 nan 0.000 0.512 85 D N 8.160 128.324 120.400 -0.395 0.000 2.336 85 D HA 0.243 4.883 4.640 0.000 0.000 0.248 85 D C -2.130 174.023 176.300 -0.246 0.000 1.326 85 D CA -2.310 51.579 54.000 -0.186 0.000 0.973 85 D CB 1.455 42.156 40.800 -0.165 0.000 1.255 85 D HN 0.330 nan 8.370 nan 0.000 0.558 86 P HA -0.127 nan 4.420 nan 0.000 0.224 86 P C 0.352 177.713 177.300 0.101 0.000 1.142 86 P CA 0.613 63.823 63.100 0.183 0.000 0.778 86 P CB 0.424 32.327 31.700 0.339 0.000 0.764 87 N N 0.140 118.875 118.700 0.058 0.000 2.398 87 N HA 0.025 4.765 4.740 0.000 0.000 0.188 87 N C 0.840 176.394 175.510 0.074 0.000 1.122 87 N CA 0.333 53.444 53.050 0.101 0.000 0.866 87 N CB 0.314 38.902 38.487 0.169 0.000 0.970 87 N HN 0.484 nan 8.380 nan 0.000 0.462 88 R N -1.718 118.785 120.500 0.005 0.000 2.692 88 R HA 0.321 4.661 4.340 0.000 0.000 0.269 88 R C 0.541 176.782 176.300 -0.098 0.000 1.030 88 R CA -0.588 55.500 56.100 -0.019 0.000 0.882 88 R CB 0.424 30.728 30.300 0.007 0.000 1.250 88 R HN -0.137 nan 8.270 nan 0.000 0.465 89 S N 0.276 115.880 115.700 -0.160 0.000 2.387 89 S HA 0.041 4.511 4.470 0.000 0.000 0.226 89 S C 1.223 175.675 174.600 -0.247 0.000 1.026 89 S CA 0.397 58.388 58.200 -0.347 0.000 0.972 89 S CB -0.200 62.561 63.200 -0.731 0.000 0.814 89 S HN 0.753 nan 8.310 nan 0.000 0.477 90 A N 2.388 125.110 122.820 -0.163 0.000 2.310 90 A HA 0.603 4.923 4.320 0.000 0.000 0.260 90 A C 0.399 177.922 177.584 -0.101 0.000 1.112 90 A CA -0.465 51.508 52.037 -0.106 0.000 0.804 90 A CB 0.264 19.226 19.000 -0.063 0.000 1.081 90 A HN 0.335 nan 8.150 nan 0.000 0.499 91 R N -0.334 120.129 120.500 -0.063 0.000 2.668 91 R HA 0.557 4.897 4.340 0.000 0.000 0.279 91 R C -0.253 176.042 176.300 -0.007 0.000 0.976 91 R CA -0.667 55.406 56.100 -0.044 0.000 0.978 91 R CB 0.739 31.040 30.300 0.001 0.000 1.133 91 R HN 0.771 nan 8.270 nan 0.000 0.484 92 I N -1.621 118.967 120.570 0.030 0.000 2.562 92 I HA 0.735 4.905 4.170 0.000 0.000 0.301 92 I C -0.335 175.854 176.117 0.119 0.000 1.003 92 I CA -1.186 60.170 61.300 0.094 0.000 1.127 92 I CB 2.262 40.343 38.000 0.134 0.000 1.304 92 I HN 0.444 nan 8.210 nan 0.000 0.446 93 A N 7.117 129.993 122.820 0.093 0.000 2.258 93 A HA 0.528 4.848 4.320 0.000 0.000 0.316 93 A C -0.496 177.037 177.584 -0.084 0.000 1.279 93 A CA -0.627 51.413 52.037 0.005 0.000 0.876 93 A CB 0.900 19.894 19.000 -0.009 0.000 1.170 93 A HN 0.871 nan 8.150 nan 0.000 0.520 94 L N 4.573 125.639 121.223 -0.262 0.000 2.319 94 L HA 0.580 4.920 4.340 0.000 0.000 0.280 94 L C -1.500 175.165 176.870 -0.342 0.000 1.099 94 L CA -0.643 53.868 54.840 -0.548 0.000 0.828 94 L CB 0.640 42.311 42.059 -0.646 0.000 1.150 94 L HN 0.652 nan 8.230 nan 0.000 0.442 95 L N 2.952 124.031 121.223 -0.241 0.000 2.410 95 L HA 0.512 4.852 4.340 0.000 0.000 0.270 95 L C -0.717 176.122 176.870 -0.053 0.000 0.983 95 L CA -0.787 53.910 54.840 -0.239 0.000 0.822 95 L CB 1.357 43.255 42.059 -0.268 0.000 1.285 95 L HN 0.360 nan 8.230 nan 0.000 0.409 96 H N 2.127 121.102 119.070 -0.158 0.000 2.668 96 H HA 0.459 5.015 4.556 0.000 0.000 0.303 96 H C -0.888 174.376 175.328 -0.106 0.000 1.074 96 H CA -0.488 55.522 56.048 -0.063 0.000 1.406 96 H CB 0.428 30.161 29.762 -0.049 0.000 1.442 96 H HN 0.530 nan 8.280 nan 0.000 0.482 97 Y N 0.807 121.161 120.300 0.091 0.000 2.316 97 Y HA 0.021 4.571 4.550 0.000 0.000 0.324 97 Y C 1.819 177.744 175.900 0.041 0.000 1.267 97 Y CA -0.615 57.515 58.100 0.051 0.000 1.311 97 Y CB 0.761 39.239 38.460 0.031 0.000 1.267 97 Y HN 0.321 nan 8.280 nan 0.000 0.516 98 V N 0.026 120.047 119.914 0.178 0.000 2.490 98 V HA -0.267 3.853 4.120 0.000 0.000 0.250 98 V C 1.706 177.863 176.094 0.106 0.000 1.061 98 V CA 2.048 64.412 62.300 0.108 0.000 1.064 98 V CB -0.405 31.471 31.823 0.087 0.000 0.670 98 V HN 0.801 nan 8.190 nan 0.000 0.461 99 D N 0.374 120.860 120.400 0.144 0.000 2.265 99 D HA -0.062 4.578 4.640 0.000 0.000 0.208 99 D C 1.924 178.259 176.300 0.058 0.000 0.977 99 D CA 1.559 55.609 54.000 0.083 0.000 0.871 99 D CB -0.113 40.719 40.800 0.054 0.000 0.925 99 D HN 0.586 nan 8.370 nan 0.000 0.485 100 G N 0.448 109.297 108.800 0.082 0.000 2.194 100 G HA2 -0.296 3.664 3.960 0.000 0.000 0.236 100 G HA3 -0.296 3.664 3.960 0.000 0.000 0.236 100 G C 0.282 175.200 174.900 0.031 0.000 0.987 100 G CA 0.331 45.451 45.100 0.034 0.000 0.635 100 G HN 0.504 nan 8.290 nan 0.000 0.520 101 E N 0.983 121.221 120.200 0.063 0.000 2.331 101 E HA 0.580 4.930 4.350 0.000 0.000 0.272 101 E C 0.089 176.788 176.600 0.166 0.000 1.036 101 E CA -0.343 56.077 56.400 0.033 0.000 0.864 101 E CB 0.391 30.031 29.700 -0.100 0.000 1.035 101 E HN 0.304 nan 8.360 nan 0.000 0.408 102 K N 3.886 124.351 120.400 0.108 0.000 2.270 102 K HA 0.536 4.856 4.320 0.000 0.000 0.255 102 K C -0.574 176.117 176.600 0.152 0.000 0.936 102 K CA -0.756 55.631 56.287 0.167 0.000 0.809 102 K CB 1.761 34.297 32.500 0.061 0.000 1.131 102 K HN 0.489 nan 8.250 nan 0.000 0.427 103 R N 1.641 122.265 120.500 0.207 0.000 2.766 103 R HA 0.379 4.719 4.340 0.000 0.000 0.270 103 R C -1.377 175.041 176.300 0.196 0.000 1.035 103 R CA -1.071 55.151 56.100 0.202 0.000 0.911 103 R CB 0.882 31.279 30.300 0.161 0.000 1.243 103 R HN 0.401 nan 8.270 nan 0.000 0.460 104 Y N 0.596 120.896 120.300 0.000 0.000 2.393 104 Y HA 0.497 5.047 4.550 0.000 0.000 0.341 104 Y C 0.063 175.940 175.900 -0.039 0.000 0.988 104 Y CA -0.956 57.127 58.100 -0.027 0.000 1.078 104 Y CB 1.794 40.202 38.460 -0.086 0.000 1.203 104 Y HN 0.307 nan 8.280 nan 0.000 0.453 105 I N 4.944 125.616 120.570 0.171 0.000 2.530 105 I HA 0.314 4.484 4.170 0.000 0.000 0.297 105 I C -0.475 175.730 176.117 0.147 0.000 1.011 105 I CA -1.042 60.345 61.300 0.144 0.000 1.107 105 I CB 1.596 39.687 38.000 0.153 0.000 1.285 105 I HN 0.629 nan 8.210 nan 0.000 0.436 106 I N 7.874 128.553 120.570 0.182 0.000 2.849 106 I HA -0.017 4.153 4.170 0.000 0.000 0.288 106 I C 0.578 176.747 176.117 0.087 0.000 1.156 106 I CA 0.161 61.554 61.300 0.155 0.000 1.394 106 I CB -0.152 38.012 38.000 0.273 0.000 1.462 106 I HN 0.692 nan 8.210 nan 0.000 0.587 107 A N 10.742 133.592 122.820 0.050 0.000 2.592 107 A HA 0.110 4.430 4.320 0.000 0.000 0.250 107 A C -2.163 175.379 177.584 -0.069 0.000 1.017 107 A CA -0.436 51.608 52.037 0.011 0.000 0.794 107 A CB -0.883 18.123 19.000 0.009 0.000 0.917 107 A HN 0.672 nan 8.150 nan 0.000 0.515 108 P HA 0.219 nan 4.420 nan 0.000 0.280 108 P C -0.782 176.466 177.300 -0.087 0.000 1.272 108 P CA -0.561 62.422 63.100 -0.195 0.000 0.819 108 P CB 0.819 32.522 31.700 0.005 0.000 1.122 109 D N -0.640 119.709 120.400 -0.085 0.000 2.348 109 D HA 0.316 4.956 4.640 0.000 0.000 0.253 109 D C 1.408 177.706 176.300 -0.003 0.000 1.161 109 D CA 1.242 55.221 54.000 -0.034 0.000 0.876 109 D CB -0.166 40.617 40.800 -0.028 0.000 1.160 109 D HN 0.697 nan 8.370 nan 0.000 0.459 110 G N 3.633 112.433 108.800 -0.000 0.000 2.284 110 G HA2 -0.229 3.731 3.960 0.000 0.000 0.230 110 G HA3 -0.229 3.731 3.960 0.000 0.000 0.230 110 G C 0.411 175.315 174.900 0.007 0.000 1.021 110 G CA 0.086 45.190 45.100 0.007 0.000 0.619 110 G HN 0.596 nan 8.290 nan 0.000 0.510 111 L N 1.674 122.901 121.223 0.008 0.000 2.559 111 L HA 0.397 4.737 4.340 0.000 0.000 0.282 111 L C 0.187 177.054 176.870 -0.006 0.000 1.232 111 L CA 1.441 56.285 54.840 0.006 0.000 0.885 111 L CB 0.235 42.299 42.059 0.008 0.000 1.131 111 L HN 0.607 nan 8.230 nan 0.000 0.498 112 Q N 2.934 122.726 119.800 -0.014 0.000 2.416 112 Q HA 0.375 4.715 4.340 0.000 0.000 0.281 112 Q C -0.907 175.072 176.000 -0.036 0.000 1.067 112 Q CA -1.072 54.719 55.803 -0.020 0.000 0.809 112 Q CB 2.396 31.127 28.738 -0.012 0.000 1.418 112 Q HN 0.463 nan 8.270 nan 0.000 0.411 113 V N 1.282 121.173 119.914 -0.039 0.000 2.681 113 V HA 0.048 4.168 4.120 0.000 0.000 0.306 113 V C 1.396 177.459 176.094 -0.053 0.000 1.077 113 V CA 2.070 64.336 62.300 -0.056 0.000 1.224 113 V CB -0.073 31.723 31.823 -0.044 0.000 0.879 113 V HN 1.146 nan 8.190 nan 0.000 0.494 114 G N 2.742 111.500 108.800 -0.071 0.000 2.205 114 G HA2 -0.303 3.657 3.960 0.000 0.000 0.261 114 G HA3 -0.303 3.657 3.960 0.000 0.000 0.261 114 G C 0.337 175.206 174.900 -0.051 0.000 0.980 114 G CA 0.547 45.612 45.100 -0.057 0.000 0.632 114 G HN 0.885 nan 8.290 nan 0.000 0.533 115 Q N 0.223 119.991 119.800 -0.053 0.000 2.417 115 Q HA 0.547 4.887 4.340 0.000 0.000 0.241 115 Q C 0.113 176.078 176.000 -0.057 0.000 1.008 115 Q CA -0.021 55.757 55.803 -0.043 0.000 0.901 115 Q CB 0.401 29.118 28.738 -0.035 0.000 1.259 115 Q HN 0.469 nan 8.270 nan 0.000 0.489 116 Q N 1.873 121.647 119.800 -0.043 0.000 2.333 116 Q HA 0.585 4.925 4.340 0.000 0.000 0.267 116 Q C -1.751 174.224 176.000 -0.041 0.000 1.012 116 Q CA -0.586 55.185 55.803 -0.053 0.000 0.824 116 Q CB 2.129 30.846 28.738 -0.035 0.000 1.290 116 Q HN 0.556 nan 8.270 nan 0.000 0.449 117 V N 3.811 123.687 119.914 -0.063 0.000 3.158 117 V HA 0.918 5.038 4.120 0.000 0.000 0.315 117 V C -1.421 174.663 176.094 -0.017 0.000 1.148 117 V CA -0.459 61.823 62.300 -0.029 0.000 1.042 117 V CB 2.292 34.096 31.823 -0.032 0.000 1.101 117 V HN 0.659 nan 8.190 nan 0.000 0.448 118 V N 1.636 121.577 119.914 0.044 0.000 3.216 118 V HA 0.843 4.963 4.120 0.000 0.000 0.273 118 V C -1.254 174.930 176.094 0.150 0.000 1.664 118 V CA 0.148 62.508 62.300 0.100 0.000 1.021 118 V CB 1.855 33.731 31.823 0.089 0.000 1.250 118 V HN 1.794 nan 8.190 nan 0.000 0.463 119 A N 2.250 125.193 122.820 0.205 0.000 2.401 119 A HA 1.091 5.411 4.320 0.000 0.000 0.310 119 A C 0.096 177.867 177.584 0.313 0.000 1.075 119 A CA 0.054 52.257 52.037 0.276 0.000 0.746 119 A CB 1.701 20.887 19.000 0.310 0.000 1.277 119 A HN 2.752 nan 8.150 nan 0.000 0.425 120 G N 0.360 109.406 108.800 0.410 0.000 2.359 120 G HA2 0.341 4.301 3.960 0.000 0.000 0.314 120 G HA3 0.341 4.301 3.960 0.000 0.000 0.314 120 G C -2.927 172.117 174.900 0.242 0.000 1.364 120 G CA -0.025 45.301 45.100 0.377 0.000 0.978 120 G HN 0.363 nan 8.290 nan 0.000 0.615 121 P HA 0.037 nan 4.420 nan 0.000 0.217 121 P C 1.441 178.674 177.300 -0.112 0.000 1.151 121 P CA 1.817 64.917 63.100 -0.000 0.000 0.828 121 P CB -0.028 31.561 31.700 -0.185 0.000 0.788 122 D N 0.724 121.103 120.400 -0.035 0.000 2.104 122 D HA -0.137 4.503 4.640 0.000 0.000 0.194 122 D C 0.799 177.098 176.300 -0.001 0.000 0.994 122 D CA 0.747 54.729 54.000 -0.029 0.000 0.830 122 D CB -1.551 39.257 40.800 0.013 0.000 0.959 122 D HN 0.110 nan 8.370 nan 0.000 0.452 123 A N 1.523 124.372 122.820 0.048 0.000 2.616 123 A HA 0.151 4.471 4.320 0.000 0.000 0.234 123 A C -1.865 175.740 177.584 0.036 0.000 1.024 123 A CA -0.443 51.630 52.037 0.060 0.000 0.758 123 A CB -0.424 18.638 19.000 0.103 0.000 0.939 123 A HN 0.303 nan 8.150 nan 0.000 0.510 124 P HA 0.167 nan 4.420 nan 0.000 0.282 124 P C -0.312 177.006 177.300 0.030 0.000 1.262 124 P CA -0.362 62.752 63.100 0.022 0.000 0.773 124 P CB 0.674 32.385 31.700 0.018 0.000 0.879 125 I N 3.785 124.371 120.570 0.027 0.000 2.886 125 I HA 0.008 4.178 4.170 0.000 0.000 0.293 125 I C 0.909 177.043 176.117 0.029 0.000 1.157 125 I CA 1.183 62.502 61.300 0.030 0.000 1.472 125 I CB -1.602 36.414 38.000 0.027 0.000 1.492 125 I HN 0.542 nan 8.210 nan 0.000 0.652 126 Q N 4.338 124.159 119.800 0.035 0.000 2.386 126 Q HA 0.240 4.580 4.340 0.000 0.000 0.274 126 Q C -1.219 174.810 176.000 0.047 0.000 1.011 126 Q CA -0.645 55.179 55.803 0.036 0.000 0.867 126 Q CB 2.945 31.700 28.738 0.028 0.000 1.409 126 Q HN 0.238 nan 8.270 nan 0.000 0.395 127 V N 3.648 123.593 119.914 0.053 0.000 2.699 127 V HA -0.007 4.113 4.120 0.000 0.000 0.296 127 V C 1.279 177.420 176.094 0.078 0.000 1.030 127 V CA 2.609 64.953 62.300 0.075 0.000 1.219 127 V CB -0.255 31.606 31.823 0.064 0.000 0.848 127 V HN 1.073 nan 8.190 nan 0.000 0.468 128 G N 4.574 113.441 108.800 0.111 0.000 2.905 128 G HA2 -0.194 3.766 3.960 0.000 0.000 0.199 128 G HA3 -0.194 3.766 3.960 0.000 0.000 0.199 128 G C 0.217 175.175 174.900 0.098 0.000 1.370 128 G CA -0.147 45.017 45.100 0.106 0.000 0.966 128 G HN 0.598 nan 8.290 nan 0.000 0.522 129 N N 2.292 121.040 118.700 0.079 0.000 2.412 129 N HA 0.484 5.224 4.740 0.000 0.000 0.254 129 N C 0.240 175.810 175.510 0.100 0.000 1.232 129 N CA 1.108 54.213 53.050 0.091 0.000 0.880 129 N CB 1.220 39.753 38.487 0.077 0.000 1.076 129 N HN 1.011 nan 8.380 nan 0.000 0.458 130 A N 1.897 124.814 122.820 0.162 0.000 2.350 130 A HA 0.780 5.100 4.320 0.000 0.000 0.324 130 A C -0.838 176.910 177.584 0.273 0.000 1.118 130 A CA -0.481 51.686 52.037 0.216 0.000 0.783 130 A CB 0.713 19.898 19.000 0.310 0.000 1.236 130 A HN 0.455 nan 8.150 nan 0.000 0.457 131 L N 0.400 121.639 121.223 0.027 0.000 2.630 131 L HA 0.627 4.967 4.340 0.000 0.000 0.258 131 L C -2.879 173.467 176.870 -0.873 0.000 1.072 131 L CA -1.963 52.668 54.840 -0.348 0.000 0.885 131 L CB 0.733 42.782 42.059 -0.018 0.000 1.502 131 L HN 0.292 nan 8.230 nan 0.000 0.406 132 P HA 0.316 nan 4.420 nan 0.000 0.274 132 P C 0.831 177.809 177.300 -0.535 0.000 1.231 132 P CA -0.284 62.332 63.100 -0.807 0.000 0.790 132 P CB 0.617 31.857 31.700 -0.768 0.000 0.951 133 L N 1.881 122.878 121.223 -0.376 0.000 2.079 133 L HA -0.199 4.141 4.340 0.000 0.000 0.210 133 L C 2.375 179.048 176.870 -0.329 0.000 1.081 133 L CA 1.512 56.193 54.840 -0.264 0.000 0.752 133 L CB -0.702 41.254 42.059 -0.172 0.000 0.896 133 L HN 0.467 nan 8.230 nan 0.000 0.433 134 R N -0.220 119.954 120.500 -0.543 0.000 2.355 134 R HA -0.158 4.182 4.340 0.000 0.000 0.219 134 R C 1.393 177.461 176.300 -0.387 0.000 1.107 134 R CA 1.471 57.245 56.100 -0.544 0.000 1.021 134 R CB -0.524 29.359 30.300 -0.694 0.000 0.852 134 R HN 0.359 nan 8.270 nan 0.000 0.475 135 F N -0.077 119.807 119.950 -0.111 0.000 2.712 135 F HA 0.305 4.832 4.527 0.000 0.000 0.297 135 F C 0.404 176.162 175.800 -0.070 0.000 1.114 135 F CA -1.254 56.694 58.000 -0.087 0.000 1.305 135 F CB 0.406 39.348 39.000 -0.095 0.000 1.086 135 F HN -0.128 nan 8.300 nan 0.000 0.599 136 I N 3.382 123.984 120.570 0.054 0.000 2.581 136 I HA 0.065 4.235 4.170 0.000 0.000 0.285 136 I C -2.231 173.896 176.117 0.017 0.000 1.129 136 I CA -2.779 58.534 61.300 0.023 0.000 1.397 136 I CB -0.408 37.578 38.000 -0.023 0.000 1.399 136 I HN -0.255 nan 8.210 nan 0.000 0.537 137 P HA -0.075 nan 4.420 nan 0.000 0.253 137 P C -0.182 177.123 177.300 0.007 0.000 1.170 137 P CA 0.013 63.124 63.100 0.019 0.000 0.806 137 P CB 0.067 31.779 31.700 0.019 0.000 0.775 138 V N 4.327 124.242 119.914 0.001 0.000 2.742 138 V HA 0.057 4.177 4.120 0.000 0.000 0.302 138 V C 1.434 177.528 176.094 0.001 0.000 1.133 138 V CA 2.140 64.437 62.300 -0.004 0.000 1.284 138 V CB -0.594 31.225 31.823 -0.007 0.000 0.850 138 V HN 0.980 nan 8.190 nan 0.000 0.494 139 G N 3.637 112.438 108.800 0.001 0.000 2.376 139 G HA2 -0.216 3.744 3.960 0.000 0.000 0.208 139 G HA3 -0.216 3.744 3.960 0.000 0.000 0.208 139 G C 0.470 175.375 174.900 0.009 0.000 1.032 139 G CA 0.444 45.547 45.100 0.005 0.000 0.641 139 G HN 2.001 nan 8.290 nan 0.000 0.503 140 T N 0.578 115.138 114.554 0.010 0.000 2.932 140 T HA 0.517 4.867 4.350 0.000 0.000 0.312 140 T C 0.995 175.706 174.700 0.018 0.000 1.071 140 T CA 0.189 62.298 62.100 0.016 0.000 1.128 140 T CB 1.645 70.523 68.868 0.016 0.000 0.984 140 T HN 1.832 nan 8.240 nan 0.000 0.549 141 V N 0.721 120.651 119.914 0.028 0.000 3.083 141 V HA 0.832 4.952 4.120 0.000 0.000 0.306 141 V C 0.143 176.264 176.094 0.045 0.000 1.077 141 V CA -0.748 61.575 62.300 0.038 0.000 1.073 141 V CB 1.097 32.948 31.823 0.047 0.000 1.081 141 V HN 1.062 nan 8.190 nan 0.000 0.474 142 V N 3.688 123.634 119.914 0.054 0.000 3.036 142 V HA 0.475 4.595 4.120 0.000 0.000 0.288 142 V C -0.554 175.575 176.094 0.059 0.000 1.407 142 V CA -0.144 62.176 62.300 0.034 0.000 0.983 142 V CB 1.903 33.713 31.823 -0.022 0.000 1.128 142 V HN 1.510 nan 8.190 nan 0.000 0.439 143 H N 3.843 122.935 119.070 0.037 0.000 3.330 143 H HA 0.759 5.315 4.556 0.000 0.000 0.229 143 H C 0.659 176.010 175.328 0.039 0.000 1.635 143 H CA -0.117 55.951 56.048 0.033 0.000 1.676 143 H CB 0.877 30.661 29.762 0.036 0.000 1.440 143 H HN 1.826 nan 8.280 nan 0.000 0.967 144 A N 0.436 123.357 122.820 0.169 0.000 1.669 144 A HA -0.057 4.263 4.320 0.000 0.000 0.233 144 A C -0.167 177.415 177.584 -0.004 0.000 1.177 144 A CA 0.932 53.011 52.037 0.069 0.000 0.765 144 A CB -2.288 16.819 19.000 0.179 0.000 1.163 144 A HN 0.461 nan 8.150 nan 0.000 0.276 145 V N 3.178 123.092 119.914 -0.001 0.000 2.459 145 V HA 0.335 4.455 4.120 0.000 0.000 0.295 145 V C 0.590 176.708 176.094 0.041 0.000 1.029 145 V CA -0.894 61.421 62.300 0.025 0.000 0.874 145 V CB 1.687 33.524 31.823 0.023 0.000 0.985 145 V HN 0.772 nan 8.190 nan 0.000 0.438 146 E N 2.426 122.684 120.200 0.097 0.000 2.392 146 E HA 0.083 4.433 4.350 0.000 0.000 0.264 146 E C 0.179 176.841 176.600 0.102 0.000 1.024 146 E CA -0.462 56.009 56.400 0.118 0.000 0.903 146 E CB 1.051 30.873 29.700 0.203 0.000 0.963 146 E HN 0.437 nan 8.360 nan 0.000 0.432 147 L N 2.179 123.455 121.223 0.089 0.000 2.168 147 L HA 0.101 4.441 4.340 0.000 0.000 0.203 147 L C 0.335 177.284 176.870 0.132 0.000 1.078 147 L CA 1.812 56.710 54.840 0.097 0.000 0.780 147 L CB -0.241 41.856 42.059 0.062 0.000 0.939 147 L HN 0.547 nan 8.230 nan 0.000 0.451 148 E N 0.343 120.609 120.200 0.110 0.000 2.312 148 E HA 0.334 4.684 4.350 0.000 0.000 0.267 148 E C -2.442 174.205 176.600 0.079 0.000 0.894 148 E CA -2.277 54.178 56.400 0.093 0.000 0.773 148 E CB 1.852 31.585 29.700 0.055 0.000 1.241 148 E HN -0.019 nan 8.360 nan 0.000 0.432 149 P HA -0.059 nan 4.420 nan 0.000 0.265 149 P C -0.438 176.856 177.300 -0.010 0.000 1.187 149 P CA 0.126 63.222 63.100 -0.006 0.000 0.766 149 P CB 0.537 32.153 31.700 -0.140 0.000 0.820 150 K N 0.700 121.078 120.400 -0.037 0.000 3.104 150 K HA -0.202 4.118 4.320 0.000 0.000 0.285 150 K C 0.740 177.559 176.600 0.366 0.000 1.136 150 K CA 1.387 57.618 56.287 -0.093 0.000 0.842 150 K CB -1.547 30.719 32.500 -0.390 0.000 1.217 150 K HN 0.544 nan 8.250 nan 0.000 0.467 151 K N -0.089 120.487 120.400 0.292 0.000 2.373 151 K HA 0.225 4.545 4.320 0.000 0.000 0.202 151 K C 0.306 177.022 176.600 0.193 0.000 1.025 151 K CA 0.385 56.799 56.287 0.212 0.000 1.115 151 K CB 0.983 33.552 32.500 0.116 0.000 0.858 151 K HN 0.397 nan 8.250 nan 0.000 0.525 152 G N 1.619 110.568 108.800 0.249 0.000 3.019 152 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 152 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 152 G C -0.249 174.697 174.900 0.077 0.000 1.056 152 G CA -0.548 44.632 45.100 0.135 0.000 0.774 152 G HN 0.284 nan 8.290 nan 0.000 0.583 153 A N 1.819 124.662 122.820 0.039 0.000 2.565 153 A HA 0.545 4.865 4.320 0.000 0.000 0.237 153 A C 1.235 178.677 177.584 -0.237 0.000 1.053 153 A CA 1.365 53.363 52.037 -0.064 0.000 0.755 153 A CB 0.196 19.156 19.000 -0.066 0.000 0.980 153 A HN 1.086 nan 8.150 nan 0.000 0.506 154 K N 0.780 121.089 120.400 -0.152 0.000 2.585 154 K HA 0.214 4.534 4.320 0.000 0.000 0.210 154 K C -1.142 175.396 176.600 -0.104 0.000 1.294 154 K CA -0.140 56.050 56.287 -0.161 0.000 1.025 154 K CB 0.411 32.863 32.500 -0.079 0.000 1.076 154 K HN 0.513 nan 8.250 nan 0.000 0.613 155 L N 0.930 122.114 121.223 -0.065 0.000 2.342 155 L HA 0.609 4.949 4.340 0.000 0.000 0.271 155 L C -0.385 176.480 176.870 -0.008 0.000 1.008 155 L CA -0.733 54.092 54.840 -0.024 0.000 0.818 155 L CB 1.539 43.601 42.059 0.005 0.000 1.296 155 L HN 0.176 nan 8.230 nan 0.000 0.427 156 A N 3.255 126.081 122.820 0.009 0.000 1.442 156 A HA -0.049 4.271 4.320 0.000 0.000 0.185 156 A C 0.657 178.274 177.584 0.054 0.000 1.221 156 A CA 1.254 53.315 52.037 0.039 0.000 0.594 156 A CB -0.847 18.196 19.000 0.072 0.000 1.144 156 A HN 1.059 nan 8.150 nan 0.000 0.160 157 R N 0.539 121.055 120.500 0.026 0.000 2.531 157 R HA 0.375 4.715 4.340 0.000 0.000 0.093 157 R C 0.129 176.427 176.300 -0.002 0.000 0.512 157 R CA 0.293 56.410 56.100 0.028 0.000 0.739 157 R CB -0.712 29.602 30.300 0.024 0.000 0.992 157 R HN 1.934 nan 8.270 nan 0.000 0.573 158 A N 1.678 124.486 122.820 -0.020 0.000 3.213 158 A HA 0.746 5.066 4.320 0.000 0.000 0.308 158 A C 0.657 178.187 177.584 -0.089 0.000 1.177 158 A CA 0.075 52.079 52.037 -0.054 0.000 1.010 158 A CB 0.104 19.083 19.000 -0.034 0.000 1.092 158 A HN 1.225 nan 8.150 nan 0.000 0.583 159 A N -0.743 122.024 122.820 -0.088 0.000 2.348 159 A HA 0.407 4.727 4.320 0.000 0.000 0.653 159 A C 1.603 179.174 177.584 -0.021 0.000 0.215 159 A CA 0.768 52.760 52.037 -0.076 0.000 0.165 159 A CB -1.389 17.524 19.000 -0.144 0.000 3.786 159 A HN 2.656 nan 8.150 nan 0.000 0.522 160 G N 1.960 110.752 108.800 -0.014 0.000 2.187 160 G HA2 0.011 3.971 3.960 0.000 0.000 0.261 160 G HA3 0.011 3.971 3.960 0.000 0.000 0.261 160 G C 0.717 175.624 174.900 0.011 0.000 1.000 160 G CA 1.545 46.648 45.100 0.005 0.000 0.718 160 G HN 2.656 nan 8.290 nan 0.000 0.519 161 T N -0.880 113.676 114.554 0.005 0.000 2.902 161 T HA 0.790 5.140 4.350 0.000 0.000 0.280 161 T C 0.168 174.893 174.700 0.042 0.000 0.992 161 T CA 0.296 62.408 62.100 0.022 0.000 1.015 161 T CB 2.161 71.040 68.868 0.018 0.000 1.044 161 T HN 1.879 nan 8.240 nan 0.000 0.520 162 S N -0.895 114.838 115.700 0.055 0.000 2.683 162 S HA 0.626 5.096 4.470 0.000 0.000 0.278 162 S C -1.394 173.240 174.600 0.057 0.000 1.059 162 S CA -0.737 57.509 58.200 0.078 0.000 0.847 162 S CB 0.439 63.683 63.200 0.073 0.000 1.078 162 S HN 1.460 nan 8.310 nan 0.000 0.456 163 A N 1.143 123.997 122.820 0.056 0.000 2.435 163 A HA 0.930 5.250 4.320 0.000 0.000 0.296 163 A C -0.838 176.764 177.584 0.031 0.000 1.147 163 A CA -0.754 51.305 52.037 0.037 0.000 0.775 163 A CB 1.982 21.001 19.000 0.033 0.000 1.340 163 A HN 1.031 nan 8.150 nan 0.000 0.427 164 Q N 0.925 120.739 119.800 0.022 0.000 2.331 164 Q HA 0.468 4.808 4.340 0.000 0.000 0.272 164 Q C -1.324 174.682 176.000 0.009 0.000 1.062 164 Q CA -0.824 54.989 55.803 0.017 0.000 0.806 164 Q CB 1.295 30.044 28.738 0.017 0.000 1.312 164 Q HN 0.676 nan 8.270 nan 0.000 0.431 165 I N 3.340 123.912 120.570 0.003 0.000 2.618 165 I HA -0.049 4.121 4.170 0.000 0.000 0.284 165 I C 0.714 176.829 176.117 -0.003 0.000 1.146 165 I CA 0.574 61.871 61.300 -0.005 0.000 1.425 165 I CB 0.786 38.778 38.000 -0.012 0.000 1.383 165 I HN 0.843 nan 8.210 nan 0.000 0.562 166 Q N 3.922 123.720 119.800 -0.005 0.000 2.390 166 Q HA 0.355 4.695 4.340 0.000 0.000 0.216 166 Q C 0.581 176.576 176.000 -0.008 0.000 0.916 166 Q CA 0.834 56.635 55.803 -0.004 0.000 0.911 166 Q CB 0.959 29.695 28.738 -0.003 0.000 1.035 166 Q HN 0.993 nan 8.270 nan 0.000 0.541 167 G N -0.684 108.108 108.800 -0.013 0.000 2.317 167 G HA2 0.375 4.335 3.960 0.000 0.000 0.293 167 G HA3 0.375 4.335 3.960 0.000 0.000 0.293 167 G C -1.642 173.244 174.900 -0.023 0.000 1.287 167 G CA -0.867 44.223 45.100 -0.017 0.000 0.850 167 G HN 0.054 nan 8.290 nan 0.000 0.515 168 R N -0.534 119.950 120.500 -0.027 0.000 2.867 168 R HA 0.780 5.120 4.340 0.000 0.000 0.268 168 R C -1.480 174.803 176.300 -0.027 0.000 1.014 168 R CA -0.911 55.169 56.100 -0.033 0.000 0.946 168 R CB 2.205 32.471 30.300 -0.056 0.000 1.208 168 R HN 0.398 nan 8.270 nan 0.000 0.477 169 E N 0.507 120.695 120.200 -0.020 0.000 4.170 169 E HA 0.253 4.603 4.350 0.000 0.000 0.215 169 E C 0.328 176.925 176.600 -0.006 0.000 1.119 169 E CA 0.120 56.511 56.400 -0.016 0.000 1.396 169 E CB 1.026 30.710 29.700 -0.025 0.000 1.182 169 E HN 1.016 nan 8.360 nan 0.000 0.438 170 G N 1.694 110.473 108.800 -0.035 0.000 2.578 170 G HA2 -0.275 3.685 3.960 0.000 0.000 0.232 170 G HA3 -0.275 3.685 3.960 0.000 0.000 0.232 170 G C 0.462 175.282 174.900 -0.134 0.000 1.176 170 G CA -0.025 45.043 45.100 -0.053 0.000 0.968 170 G HN 0.274 nan 8.290 nan 0.000 0.583 171 D N 0.219 120.499 120.400 -0.200 0.000 2.351 171 D HA 0.046 4.686 4.640 0.000 0.000 0.216 171 D C 0.487 176.321 176.300 -0.777 0.000 0.968 171 D CA 1.284 54.976 54.000 -0.514 0.000 0.899 171 D CB 0.083 40.559 40.800 -0.540 0.000 0.907 171 D HN 0.302 nan 8.370 nan 0.000 0.514 172 Y N -0.123 120.023 120.300 -0.257 0.000 2.457 172 Y HA 0.324 4.874 4.550 0.000 0.000 0.333 172 Y C 0.410 176.206 175.900 -0.174 0.000 1.119 172 Y CA -1.173 56.795 58.100 -0.220 0.000 1.143 172 Y CB 1.829 40.165 38.460 -0.206 0.000 1.230 172 Y HN -0.311 nan 8.280 nan 0.000 0.469 173 V N 0.926 120.857 119.914 0.028 0.000 2.656 173 V HA 0.605 4.725 4.120 0.000 0.000 0.307 173 V C -0.806 175.298 176.094 0.016 0.000 1.051 173 V CA -1.099 61.193 62.300 -0.014 0.000 0.893 173 V CB 1.419 33.206 31.823 -0.061 0.000 0.999 173 V HN 0.544 nan 8.190 nan 0.000 0.426 174 I N 5.847 126.416 120.570 -0.002 0.000 2.396 174 I HA 0.415 4.585 4.170 0.000 0.000 0.289 174 I C 0.216 176.336 176.117 0.004 0.000 1.056 174 I CA 0.388 61.687 61.300 -0.002 0.000 1.365 174 I CB 0.636 38.629 38.000 -0.013 0.000 1.407 174 I HN 0.546 nan 8.210 nan 0.000 0.509 175 L N 6.233 127.464 121.223 0.014 0.000 2.333 175 L HA 0.614 4.954 4.340 0.000 0.000 0.269 175 L C 0.081 176.961 176.870 0.016 0.000 1.010 175 L CA -1.062 53.787 54.840 0.016 0.000 0.818 175 L CB 1.921 43.995 42.059 0.024 0.000 1.306 175 L HN 0.515 nan 8.230 nan 0.000 0.430 176 R N 2.525 123.034 120.500 0.016 0.000 2.312 176 R HA 0.509 4.849 4.340 0.000 0.000 0.310 176 R C -0.861 175.451 176.300 0.021 0.000 1.064 176 R CA -0.459 55.651 56.100 0.016 0.000 0.983 176 R CB 0.381 30.689 30.300 0.013 0.000 1.139 176 R HN 0.521 nan 8.270 nan 0.000 0.536 177 L N 5.033 126.269 121.223 0.023 0.000 2.468 177 L HA 0.272 4.612 4.340 0.000 0.000 0.253 177 L C -1.265 175.620 176.870 0.023 0.000 1.237 177 L CA -1.985 52.870 54.840 0.025 0.000 0.823 177 L CB 0.296 42.370 42.059 0.024 0.000 1.124 177 L HN 0.454 nan 8.230 nan 0.000 0.504 178 P HA -0.114 nan 4.420 nan 0.000 0.222 178 P C 1.170 178.483 177.300 0.022 0.000 1.142 178 P CA 1.025 64.140 63.100 0.025 0.000 0.788 178 P CB 0.227 31.942 31.700 0.025 0.000 0.767 179 S N -2.085 113.627 115.700 0.020 0.000 2.470 179 S HA 0.177 4.647 4.470 0.000 0.000 0.225 179 S C 1.737 176.348 174.600 0.017 0.000 1.006 179 S CA 0.993 59.204 58.200 0.019 0.000 0.934 179 S CB -0.567 62.644 63.200 0.017 0.000 0.778 179 S HN 0.337 nan 8.310 nan 0.000 0.517 180 G N 1.766 110.576 108.800 0.017 0.000 2.176 180 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 180 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 180 G C -0.053 174.855 174.900 0.014 0.000 0.986 180 G CA 0.213 45.322 45.100 0.015 0.000 0.643 180 G HN 0.566 nan 8.290 nan 0.000 0.522 181 E N 0.384 120.593 120.200 0.015 0.000 2.373 181 E HA 0.491 4.841 4.350 0.000 0.000 0.267 181 E C 0.117 176.726 176.600 0.015 0.000 1.032 181 E CA -0.526 55.883 56.400 0.015 0.000 0.889 181 E CB 0.262 29.972 29.700 0.017 0.000 0.984 181 E HN 0.300 nan 8.360 nan 0.000 0.425 182 L N 5.587 126.817 121.223 0.012 0.000 2.295 182 L HA 0.444 4.784 4.340 0.000 0.000 0.281 182 L C 0.103 176.980 176.870 0.012 0.000 1.018 182 L CA -0.517 54.329 54.840 0.010 0.000 0.841 182 L CB 1.026 43.087 42.059 0.003 0.000 1.218 182 L HN 0.549 nan 8.230 nan 0.000 0.424 183 R N 3.409 123.921 120.500 0.020 0.000 2.750 183 R HA 0.508 4.848 4.340 0.000 0.000 0.281 183 R C -1.047 175.267 176.300 0.025 0.000 0.972 183 R CA -0.873 55.245 56.100 0.031 0.000 0.912 183 R CB 2.008 32.341 30.300 0.056 0.000 1.187 183 R HN 0.429 nan 8.270 nan 0.000 0.464 184 K N 2.383 122.776 120.400 -0.011 0.000 2.234 184 K HA 0.344 4.664 4.320 0.000 0.000 0.282 184 K C -0.791 175.873 176.600 0.107 0.000 1.039 184 K CA -0.601 55.660 56.287 -0.043 0.000 0.928 184 K CB 1.871 34.183 32.500 -0.314 0.000 1.039 184 K HN 0.245 nan 8.250 nan 0.000 0.470 185 V N 2.095 122.155 119.914 0.243 0.000 2.769 185 V HA 0.115 4.235 4.120 0.000 0.000 0.312 185 V C -0.322 176.009 176.094 0.395 0.000 1.061 185 V CA -1.020 61.486 62.300 0.343 0.000 0.931 185 V CB 1.629 33.555 31.823 0.172 0.000 1.010 185 V HN 0.762 nan 8.190 nan 0.000 0.433 186 H N 1.760 120.948 119.070 0.197 0.000 2.897 186 H HA 0.238 4.794 4.556 0.000 0.000 0.347 186 H C 1.293 176.484 175.328 -0.228 0.000 1.068 186 H CA 1.286 57.156 56.048 -0.296 0.000 1.426 186 H CB 1.486 31.114 29.762 -0.223 0.000 1.410 186 H HN 0.750 nan 8.280 nan 0.000 0.597 187 G N 3.092 111.399 108.800 -0.822 0.000 2.422 187 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 187 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 187 G C 1.140 175.802 174.900 -0.397 0.000 1.140 187 G CA 0.209 44.983 45.100 -0.543 0.000 0.775 187 G HN 0.628 nan 8.290 nan 0.000 0.545 188 E N -0.173 119.925 120.200 -0.170 0.000 2.427 188 E HA 0.004 4.354 4.350 0.000 0.000 0.196 188 E C 0.717 177.358 176.600 0.069 0.000 1.028 188 E CA -0.097 56.305 56.400 0.004 0.000 0.864 188 E CB -0.273 29.537 29.700 0.184 0.000 0.813 188 E HN 0.254 nan 8.360 nan 0.000 0.514 189 C N 2.262 121.618 119.300 0.094 0.000 2.648 189 C HA 0.079 4.539 4.460 0.000 0.000 0.415 189 C C 0.753 175.807 174.990 0.107 0.000 1.366 189 C CA -0.696 58.408 59.018 0.143 0.000 1.756 189 C CB -1.589 26.230 27.740 0.132 0.000 2.549 189 C HN 0.168 nan 8.230 nan 0.000 0.597 190 Y N 1.396 121.752 120.300 0.095 0.000 2.357 190 Y HA 0.438 4.988 4.550 0.000 0.000 0.340 190 Y C 0.661 176.595 175.900 0.056 0.000 1.260 190 Y CA 0.569 58.727 58.100 0.098 0.000 1.425 190 Y CB 0.574 39.154 38.460 0.200 0.000 1.326 190 Y HN 0.808 nan 8.280 nan 0.000 0.580 191 A N 1.333 124.220 122.820 0.112 0.000 2.491 191 A HA 0.441 4.761 4.320 0.000 0.000 0.293 191 A C -0.832 176.735 177.584 -0.029 0.000 1.047 191 A CA -0.613 51.435 52.037 0.018 0.000 0.735 191 A CB 0.868 19.847 19.000 -0.035 0.000 1.281 191 A HN 0.593 nan 8.150 nan 0.000 0.398 192 T N 1.463 115.931 114.554 -0.144 0.000 2.771 192 T HA 0.475 4.825 4.350 0.000 0.000 0.291 192 T C 0.115 174.602 174.700 -0.355 0.000 0.954 192 T CA -0.133 61.853 62.100 -0.191 0.000 1.045 192 T CB 0.569 69.343 68.868 -0.156 0.000 0.917 192 T HN 1.620 nan 8.240 nan 0.000 0.484 193 V N 5.695 125.545 119.914 -0.108 0.000 2.740 193 V HA 0.628 4.748 4.120 0.000 0.000 0.303 193 V C 0.942 177.095 176.094 0.098 0.000 1.054 193 V CA 1.719 64.007 62.300 -0.020 0.000 1.106 193 V CB 0.058 31.895 31.823 0.024 0.000 0.957 193 V HN 1.523 nan 8.190 nan 0.000 0.486 194 G N 3.967 112.867 108.800 0.167 0.000 2.316 194 G HA2 0.490 4.450 3.960 0.000 0.000 0.349 194 G HA3 0.490 4.450 3.960 0.000 0.000 0.349 194 G C -0.603 174.486 174.900 0.315 0.000 1.274 194 G CA -0.307 44.937 45.100 0.240 0.000 1.018 194 G HN 1.986 nan 8.290 nan 0.000 0.486 195 A N -0.652 122.262 122.820 0.158 0.000 2.702 195 A HA 0.849 5.169 4.320 0.000 0.000 0.305 195 A C 1.296 178.822 177.584 -0.097 0.000 1.213 195 A CA 0.772 52.850 52.037 0.070 0.000 0.745 195 A CB 0.549 19.581 19.000 0.053 0.000 1.161 195 A HN 2.327 nan 8.150 nan 0.000 0.445 196 V N 1.714 121.437 119.914 -0.317 0.000 1.132 196 V HA -0.295 3.825 4.120 0.000 0.000 0.108 196 V C 1.702 177.677 176.094 -0.197 0.000 0.966 196 V CA 2.622 64.713 62.300 -0.348 0.000 2.868 196 V CB -1.633 30.099 31.823 -0.152 0.000 0.572 196 V HN 2.694 nan 8.190 nan 0.000 0.315 197 G N -2.035 106.706 108.800 -0.098 0.000 2.355 197 G HA2 0.232 4.192 3.960 0.000 0.000 0.619 197 G HA3 0.232 4.192 3.960 0.000 0.000 0.619 197 G C -0.147 174.734 174.900 -0.032 0.000 1.337 197 G CA 0.298 45.364 45.100 -0.057 0.000 0.993 197 G HN 1.846 nan 8.290 nan 0.000 0.599 198 N N -1.372 117.321 118.700 -0.012 0.000 2.740 198 N HA -0.145 4.595 4.740 0.000 0.000 0.248 198 N C 1.444 176.975 175.510 0.034 0.000 1.062 198 N CA 1.144 54.201 53.050 0.011 0.000 0.704 198 N CB -0.886 37.608 38.487 0.011 0.000 0.968 198 N HN 2.027 nan 8.380 nan 0.000 0.547 199 A N -0.379 122.453 122.820 0.020 0.000 2.259 199 A HA -0.118 4.202 4.320 0.000 0.000 0.212 199 A C 1.496 179.106 177.584 0.044 0.000 1.178 199 A CA 1.334 53.389 52.037 0.031 0.000 0.734 199 A CB 0.006 19.016 19.000 0.016 0.000 0.774 199 A HN 0.574 nan 8.150 nan 0.000 0.481 200 D N -1.850 118.575 120.400 0.041 0.000 2.346 200 D HA -0.004 4.636 4.640 0.000 0.000 0.206 200 D C 1.442 177.764 176.300 0.036 0.000 1.001 200 D CA 0.688 54.702 54.000 0.023 0.000 0.871 200 D CB -0.287 40.510 40.800 -0.006 0.000 0.943 200 D HN 0.731 nan 8.370 nan 0.000 0.518 201 H N 2.988 122.050 119.070 -0.013 0.000 2.297 201 H HA -0.237 4.319 4.556 0.000 0.000 0.289 201 H C 1.915 177.247 175.328 0.007 0.000 1.105 201 H CA 2.814 58.862 56.048 -0.001 0.000 1.219 201 H CB 0.035 29.800 29.762 0.004 0.000 1.351 201 H HN 0.114 nan 8.280 nan 0.000 0.481 202 K N -0.467 119.951 120.400 0.030 0.000 2.442 202 K HA -0.140 4.180 4.320 0.000 0.000 0.200 202 K C 0.721 177.275 176.600 -0.077 0.000 1.045 202 K CA 1.696 57.973 56.287 -0.017 0.000 0.937 202 K CB 0.016 32.549 32.500 0.055 0.000 0.757 202 K HN 0.379 nan 8.250 nan 0.000 0.474 203 N N 1.448 120.099 118.700 -0.081 0.000 2.230 203 N HA 0.129 4.869 4.740 0.000 0.000 0.202 203 N C 0.313 175.776 175.510 -0.077 0.000 1.119 203 N CA -0.040 52.971 53.050 -0.065 0.000 0.851 203 N CB 0.199 38.663 38.487 -0.038 0.000 0.990 203 N HN 0.428 nan 8.380 nan 0.000 0.497 204 I N -0.995 119.497 120.570 -0.129 0.000 2.529 204 I HA 0.245 4.415 4.170 0.000 0.000 0.284 204 I C -0.161 175.916 176.117 -0.066 0.000 1.082 204 I CA -0.622 60.625 61.300 -0.088 0.000 1.406 204 I CB 0.760 38.693 38.000 -0.111 0.000 1.405 204 I HN -0.384 nan 8.210 nan 0.000 0.548 205 V N 7.215 127.118 119.914 -0.019 0.000 2.328 205 V HA 0.201 4.321 4.120 0.000 0.000 0.278 205 V C 1.148 177.235 176.094 -0.011 0.000 1.021 205 V CA -0.572 61.718 62.300 -0.017 0.000 0.838 205 V CB 0.999 32.825 31.823 0.005 0.000 0.999 205 V HN 0.839 nan 8.190 nan 0.000 0.447 206 L N 3.516 124.714 121.223 -0.041 0.000 1.997 206 L HA -0.119 4.221 4.340 0.000 0.000 0.216 206 L C 2.221 179.028 176.870 -0.105 0.000 1.074 206 L CA 2.246 57.041 54.840 -0.076 0.000 0.763 206 L CB -0.585 41.417 42.059 -0.095 0.000 0.890 206 L HN 0.987 nan 8.230 nan 0.000 0.434 207 G N -0.182 108.576 108.800 -0.068 0.000 2.358 207 G HA2 -0.271 3.689 3.960 0.000 0.000 0.224 207 G HA3 -0.271 3.689 3.960 0.000 0.000 0.224 207 G C 0.303 175.143 174.900 -0.099 0.000 1.073 207 G CA 0.362 45.426 45.100 -0.060 0.000 0.635 207 G HN 0.516 nan 8.290 nan 0.000 0.509 208 K N -1.008 119.290 120.400 -0.170 0.000 2.556 208 K HA 0.823 5.143 4.320 0.000 0.000 0.274 208 K C 1.073 177.554 176.600 -0.199 0.000 0.966 208 K CA 0.012 56.196 56.287 -0.172 0.000 0.865 208 K CB 1.286 33.665 32.500 -0.202 0.000 1.444 208 K HN 0.906 nan 8.250 nan 0.000 0.433 209 A N 1.641 124.373 122.820 -0.146 0.000 1.948 209 A HA -0.133 4.187 4.320 0.000 0.000 0.220 209 A C 2.036 179.501 177.584 -0.198 0.000 1.177 209 A CA 2.363 54.321 52.037 -0.131 0.000 0.636 209 A CB -1.521 17.430 19.000 -0.081 0.000 0.815 209 A HN 0.968 nan 8.150 nan 0.000 0.449 210 G N -0.490 108.157 108.800 -0.256 0.000 2.505 210 G HA2 -0.358 3.602 3.960 0.000 0.000 0.220 210 G HA3 -0.358 3.602 3.960 0.000 0.000 0.220 210 G C 1.710 176.101 174.900 -0.849 0.000 1.145 210 G CA 1.490 46.356 45.100 -0.389 0.000 0.761 210 G HN 0.556 nan 8.290 nan 0.000 0.571 211 R N 0.502 120.451 120.500 -0.919 0.000 2.081 211 R HA -0.021 4.319 4.340 0.000 0.000 0.235 211 R C 2.930 179.022 176.300 -0.347 0.000 1.131 211 R CA 1.745 57.300 56.100 -0.909 0.000 0.960 211 R CB -0.491 29.465 30.300 -0.574 0.000 0.856 211 R HN 0.320 nan 8.270 nan 0.000 0.436 212 S N 0.292 115.865 115.700 -0.211 0.000 2.382 212 S HA -0.096 4.374 4.470 0.000 0.000 0.228 212 S C 1.768 176.376 174.600 0.013 0.000 1.027 212 S CA 1.066 59.232 58.200 -0.057 0.000 0.991 212 S CB -0.175 63.000 63.200 -0.042 0.000 0.823 212 S HN 0.263 nan 8.310 nan 0.000 0.469 213 R N 0.713 121.203 120.500 -0.016 0.000 2.066 213 R HA -0.012 4.328 4.340 0.000 0.000 0.232 213 R C 1.802 178.259 176.300 0.260 0.000 1.131 213 R CA 0.969 57.133 56.100 0.107 0.000 0.955 213 R CB -1.054 29.310 30.300 0.107 0.000 0.851 213 R HN 0.508 nan 8.270 nan 0.000 0.432 214 W N 1.094 122.438 121.300 0.072 0.000 2.387 214 W HA -0.017 4.643 4.660 0.000 0.000 0.272 214 W C 1.471 178.055 176.519 0.109 0.000 1.224 214 W CA 0.355 57.757 57.345 0.094 0.000 1.210 214 W CB -0.753 28.757 29.460 0.083 0.000 1.125 214 W HN 0.024 nan 8.180 nan 0.000 0.572 215 L N 0.219 121.621 121.223 0.297 0.000 2.685 215 L HA 0.329 4.669 4.340 0.000 0.000 0.233 215 L C 1.727 178.706 176.870 0.182 0.000 1.173 215 L CA 0.460 55.434 54.840 0.224 0.000 0.961 215 L CB -0.914 41.249 42.059 0.173 0.000 1.217 215 L HN 0.141 nan 8.230 nan 0.000 0.478 216 G N 1.091 110.002 108.800 0.184 0.000 2.168 216 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 216 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 216 G C 0.291 175.272 174.900 0.134 0.000 0.997 216 G CA -0.058 45.131 45.100 0.148 0.000 0.708 216 G HN 0.453 nan 8.290 nan 0.000 0.520 217 R N 0.682 121.260 120.500 0.130 0.000 2.215 217 R HA 0.381 4.721 4.340 0.000 0.000 0.336 217 R C 0.579 176.949 176.300 0.117 0.000 0.996 217 R CA -0.734 55.441 56.100 0.124 0.000 0.847 217 R CB 0.992 31.354 30.300 0.104 0.000 1.127 217 R HN 0.206 nan 8.270 nan 0.000 0.465 218 R N 3.008 123.600 120.500 0.153 0.000 2.560 218 R HA 0.241 4.581 4.340 0.000 0.000 0.270 218 R C -1.995 174.384 176.300 0.131 0.000 1.074 218 R CA -1.804 54.391 56.100 0.159 0.000 1.140 218 R CB 0.311 30.737 30.300 0.209 0.000 1.073 218 R HN 0.404 nan 8.270 nan 0.000 0.527 219 P HA -0.058 nan 4.420 nan 0.000 0.264 219 P C -0.897 176.312 177.300 -0.151 0.000 1.193 219 P CA 0.556 63.656 63.100 -0.001 0.000 0.763 219 P CB 0.344 32.058 31.700 0.023 0.000 0.810 220 H N 2.077 120.818 119.070 -0.548 0.000 2.519 220 H HA 0.383 4.939 4.556 0.000 0.000 0.316 220 H C -0.615 174.293 175.328 -0.700 0.000 1.065 220 H CA -1.029 54.243 56.048 -1.294 0.000 1.264 220 H CB 0.931 30.118 29.762 -0.959 0.000 1.413 220 H HN 0.075 nan 8.280 nan 0.000 0.465 221 V N 6.341 126.112 119.914 -0.240 0.000 2.465 221 V HA 0.216 4.336 4.120 0.000 0.000 0.279 221 V C 0.445 176.538 176.094 -0.001 0.000 1.045 221 V CA -0.635 61.660 62.300 -0.009 0.000 0.938 221 V CB 1.092 32.977 31.823 0.104 0.000 0.986 221 V HN 0.842 nan 8.190 nan 0.000 0.467 222 R N 2.928 123.362 120.500 -0.110 0.000 2.543 222 R HA 0.269 4.609 4.340 0.000 0.000 0.277 222 R C 1.519 177.681 176.300 -0.230 0.000 1.074 222 R CA 0.386 56.390 56.100 -0.161 0.000 1.076 222 R CB 0.472 30.685 30.300 -0.145 0.000 0.993 222 R HN 0.932 nan 8.270 nan 0.000 0.459 223 G N 2.223 110.764 108.800 -0.431 0.000 2.639 223 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 223 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 223 G C 0.294 174.902 174.900 -0.487 0.000 1.267 223 G CA 0.670 45.089 45.100 -1.135 0.000 0.801 223 G HN 0.711 nan 8.290 nan 0.000 0.592 224 A N -0.311 122.441 122.820 -0.113 0.000 2.473 224 A HA 0.582 4.902 4.320 0.000 0.000 0.282 224 A C 0.905 178.450 177.584 -0.066 0.000 1.163 224 A CA 1.115 53.154 52.037 0.003 0.000 0.827 224 A CB -0.533 18.468 19.000 0.001 0.000 1.098 224 A HN 1.953 nan 8.150 nan 0.000 0.515 225 A N 2.392 125.175 122.820 -0.063 0.000 2.424 225 A HA 0.195 4.515 4.320 0.000 0.000 0.220 225 A C 0.060 177.616 177.584 -0.048 0.000 2.882 225 A CA 0.340 52.344 52.037 -0.056 0.000 1.589 225 A CB -1.485 17.472 19.000 -0.072 0.000 0.160 225 A HN 0.680 nan 8.150 nan 0.000 0.566 226 M N -0.575 118.998 119.600 -0.045 0.000 2.791 226 M HA 0.451 4.931 4.480 0.000 0.000 0.286 226 M C -0.602 175.697 176.300 -0.002 0.000 1.238 226 M CA -0.826 54.460 55.300 -0.023 0.000 0.762 226 M CB 1.414 33.996 32.600 -0.031 0.000 1.758 226 M HN 0.300 nan 8.290 nan 0.000 0.447 227 N N 1.117 119.822 118.700 0.007 0.000 2.472 227 N HA 0.362 5.102 4.740 0.000 0.000 0.289 227 N C -2.042 173.480 175.510 0.019 0.000 1.156 227 N CA -1.258 51.799 53.050 0.012 0.000 0.940 227 N CB 0.773 39.264 38.487 0.006 0.000 1.200 227 N HN 0.354 nan 8.380 nan 0.000 0.511 228 P HA -0.228 nan 4.420 nan 0.000 0.218 228 P C 1.300 178.601 177.300 0.000 0.000 1.146 228 P CA 0.981 64.090 63.100 0.015 0.000 0.820 228 P CB 0.225 31.932 31.700 0.011 0.000 0.778 229 V N 0.547 120.461 119.914 0.001 0.000 2.490 229 V HA -0.190 3.930 4.120 0.000 0.000 0.250 229 V C 1.798 177.884 176.094 -0.013 0.000 1.061 229 V CA 2.292 64.589 62.300 -0.005 0.000 1.064 229 V CB -0.855 30.968 31.823 -0.001 0.000 0.670 229 V HN 0.024 nan 8.190 nan 0.000 0.461 230 D N -2.048 118.349 120.400 -0.005 0.000 2.269 230 D HA 0.097 4.737 4.640 0.000 0.000 0.220 230 D C 0.761 177.049 176.300 -0.021 0.000 0.962 230 D CA 0.719 54.713 54.000 -0.010 0.000 0.884 230 D CB 0.185 40.991 40.800 0.009 0.000 1.023 230 D HN 0.551 nan 8.370 nan 0.000 0.484 231 H N -0.792 118.197 119.070 -0.136 0.000 2.928 231 H HA 0.186 4.742 4.556 0.000 0.000 0.371 231 H C -2.037 173.185 175.328 -0.177 0.000 1.186 231 H CA -1.571 54.348 56.048 -0.214 0.000 1.134 231 H CB 2.923 32.554 29.762 -0.218 0.000 1.824 231 H HN -0.346 nan 8.280 nan 0.000 0.554 232 P HA -0.073 nan 4.420 nan 0.000 0.216 232 P C -0.449 176.930 177.300 0.132 0.000 1.150 232 P CA 1.360 64.350 63.100 -0.182 0.000 0.837 232 P CB 0.065 31.551 31.700 -0.357 0.000 0.786 233 H N -0.504 118.731 119.070 0.275 0.000 2.818 233 H HA 0.567 5.123 4.556 0.000 0.000 0.269 233 H C 0.423 175.804 175.328 0.089 0.000 1.277 233 H CA -1.009 55.133 56.048 0.155 0.000 1.290 233 H CB 0.082 29.910 29.762 0.110 0.000 1.479 233 H HN 0.028 nan 8.280 nan 0.000 0.507 234 G N 1.575 110.463 108.800 0.146 0.000 2.659 234 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 234 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 234 G C -0.073 174.850 174.900 0.039 0.000 1.379 234 G CA -0.059 45.084 45.100 0.071 0.000 1.254 234 G HN 0.872 nan 8.290 nan 0.000 0.590 235 G N 0.721 109.534 108.800 0.021 0.000 2.482 235 G HA2 0.485 4.445 3.960 0.000 0.000 0.214 235 G HA3 0.485 4.445 3.960 0.000 0.000 0.214 235 G C 1.181 176.085 174.900 0.006 0.000 1.271 235 G CA 1.344 46.451 45.100 0.011 0.000 0.944 235 G HN 2.767 nan 8.290 nan 0.000 0.568 236 G N -1.265 107.537 108.800 0.004 0.000 3.586 236 G HA2 0.252 4.212 3.960 0.000 0.000 0.212 236 G HA3 0.252 4.212 3.960 0.000 0.000 0.212 236 G C 0.530 175.428 174.900 -0.004 0.000 1.411 236 G CA 1.754 46.854 45.100 -0.001 0.000 0.898 236 G HN 2.330 nan 8.290 nan 0.000 0.575 237 E N -2.730 117.466 120.200 -0.006 0.000 5.055 237 E HA 0.389 4.739 4.350 0.000 0.000 0.474 237 E C 0.306 176.899 176.600 -0.012 0.000 2.245 237 E CA 0.892 57.287 56.400 -0.008 0.000 2.640 237 E CB -1.198 28.498 29.700 -0.008 0.000 0.910 237 E HN 1.710 nan 8.360 nan 0.000 0.478 238 G N 2.493 111.286 108.800 -0.012 0.000 2.193 238 G HA2 0.111 4.071 3.960 0.000 0.000 0.275 238 G HA3 0.111 4.071 3.960 0.000 0.000 0.275 238 G C 0.048 174.937 174.900 -0.018 0.000 0.882 238 G CA 1.434 46.525 45.100 -0.014 0.000 1.135 238 G HN 0.503 nan 8.290 nan 0.000 0.349 239 R N 0.015 120.503 120.500 -0.021 0.000 3.569 239 R HA -0.058 4.282 4.340 0.000 0.000 0.584 239 R C 0.117 176.401 176.300 -0.028 0.000 0.241 239 R CA 1.344 57.428 56.100 -0.027 0.000 1.805 239 R CB -1.479 28.803 30.300 -0.030 0.000 0.922 239 R HN 2.255 nan 8.270 nan 0.000 0.601 240 A N -0.018 122.780 122.820 -0.037 0.000 2.606 240 A HA 0.427 4.747 4.320 0.000 0.000 0.303 240 A C -2.573 174.975 177.584 -0.061 0.000 0.981 240 A CA -0.782 51.231 52.037 -0.040 0.000 0.742 240 A CB 0.538 19.520 19.000 -0.030 0.000 1.229 240 A HN 0.544 nan 8.150 nan 0.000 0.401 241 P HA 0.498 nan 4.420 nan 0.000 0.277 241 P C 0.612 177.836 177.300 -0.127 0.000 1.271 241 P CA -0.411 62.635 63.100 -0.090 0.000 0.795 241 P CB 0.567 32.228 31.700 -0.066 0.000 1.101 242 R N 0.252 120.635 120.500 -0.195 0.000 2.097 242 R HA -0.005 4.335 4.340 0.000 0.000 0.236 242 R C 1.724 177.951 176.300 -0.120 0.000 1.135 242 R CA 2.131 58.059 56.100 -0.287 0.000 0.934 242 R CB -1.467 28.625 30.300 -0.347 0.000 0.846 242 R HN 0.888 nan 8.270 nan 0.000 0.431 243 G N 0.099 108.854 108.800 -0.074 0.000 2.141 243 G HA2 -0.328 3.632 3.960 0.000 0.000 0.242 243 G HA3 -0.328 3.632 3.960 0.000 0.000 0.242 243 G C -0.332 174.562 174.900 -0.011 0.000 0.982 243 G CA 0.325 45.405 45.100 -0.032 0.000 0.662 243 G HN 0.621 nan 8.290 nan 0.000 0.527 244 R N -2.504 117.990 120.500 -0.011 0.000 2.828 244 R HA 0.537 4.877 4.340 0.000 0.000 0.280 244 R C -3.451 172.863 176.300 0.023 0.000 1.020 244 R CA -1.327 54.782 56.100 0.015 0.000 0.855 244 R CB -0.389 29.933 30.300 0.035 0.000 1.278 244 R HN -0.004 nan 8.270 nan 0.000 0.495 245 P HA 0.120 nan 4.420 nan 0.000 0.258 245 P C -2.334 175.021 177.300 0.091 0.000 1.187 245 P CA -0.546 62.584 63.100 0.051 0.000 0.767 245 P CB 0.048 31.780 31.700 0.053 0.000 0.770 246 P HA -0.040 nan 4.420 nan 0.000 0.257 246 P C -0.407 177.020 177.300 0.211 0.000 1.153 246 P CA 1.266 64.487 63.100 0.201 0.000 0.762 246 P CB 0.189 31.953 31.700 0.107 0.000 0.743 247 A N 3.246 126.218 122.820 0.253 0.000 2.414 247 A HA 0.802 5.122 4.320 0.000 0.000 0.278 247 A C -0.103 177.201 177.584 -0.466 0.000 1.228 247 A CA -0.291 51.654 52.037 -0.155 0.000 0.857 247 A CB 1.063 19.927 19.000 -0.227 0.000 1.389 247 A HN 0.455 nan 8.150 nan 0.000 0.452 248 S N -0.885 114.358 115.700 -0.762 0.000 2.681 248 S HA 0.587 5.057 4.470 0.000 0.000 0.299 248 S C -2.327 171.549 174.600 -1.207 0.000 1.113 248 S CA -1.228 56.350 58.200 -1.037 0.000 1.013 248 S CB 1.331 63.453 63.200 -1.797 0.000 1.076 248 S HN 0.282 nan 8.310 nan 0.000 0.534 249 P HA -0.116 nan 4.420 nan 0.000 0.217 249 P C 0.693 177.316 177.300 -1.128 0.000 1.148 249 P CA 1.463 63.747 63.100 -1.361 0.000 0.834 249 P CB -0.026 30.770 31.700 -1.506 0.000 0.783 250 W N -2.189 118.845 121.300 -0.443 0.000 2.863 250 W HA 0.340 5.000 4.660 0.000 0.000 0.258 250 W C 1.555 177.921 176.519 -0.254 0.000 1.298 250 W CA 1.083 58.269 57.345 -0.264 0.000 1.451 250 W CB -0.925 28.501 29.460 -0.056 0.000 1.107 250 W HN 0.163 nan 8.180 nan 0.000 0.641 251 G N -0.582 108.024 108.800 -0.325 0.000 2.316 251 G HA2 -0.193 3.767 3.960 0.000 0.000 0.203 251 G HA3 -0.193 3.767 3.960 0.000 0.000 0.203 251 G C 0.073 174.942 174.900 -0.052 0.000 0.999 251 G CA -0.257 44.746 45.100 -0.161 0.000 0.649 251 G HN 0.130 nan 8.290 nan 0.000 0.489 252 W N 2.533 123.881 121.300 0.081 0.000 2.216 252 W HA 0.656 5.316 4.660 0.000 0.000 0.326 252 W C 0.228 176.786 176.519 0.064 0.000 1.319 252 W CA -0.869 56.522 57.345 0.075 0.000 1.213 252 W CB 0.016 29.535 29.460 0.098 0.000 1.171 252 W HN 0.215 nan 8.180 nan 0.000 0.557 253 Q N 1.742 121.723 119.800 0.301 0.000 2.286 253 Q HA -0.030 4.310 4.340 0.000 0.000 0.290 253 Q C 0.725 176.919 176.000 0.323 0.000 1.049 253 Q CA 0.637 56.565 55.803 0.210 0.000 0.923 253 Q CB 0.800 29.636 28.738 0.164 0.000 1.183 253 Q HN 0.517 nan 8.270 nan 0.000 0.383 254 T N 2.027 116.714 114.554 0.221 0.000 3.243 254 T HA 0.162 4.512 4.350 0.000 0.000 0.264 254 T C -0.831 173.993 174.700 0.206 0.000 1.000 254 T CA -0.428 61.844 62.100 0.285 0.000 0.901 254 T CB -0.083 68.885 68.868 0.167 0.000 1.083 254 T HN 0.462 nan 8.240 nan 0.000 0.559 255 K N -0.672 119.826 120.400 0.164 0.000 2.865 255 K HA 0.690 5.010 4.320 0.000 0.000 0.215 255 K C 0.700 177.358 176.600 0.097 0.000 1.120 255 K CA -0.434 55.923 56.287 0.116 0.000 1.037 255 K CB 0.739 33.292 32.500 0.088 0.000 1.233 255 K HN 0.027 nan 8.250 nan 0.000 0.577 256 G N 1.360 110.218 108.800 0.097 0.000 2.659 256 G HA2 -0.242 3.718 3.960 0.000 0.000 0.202 256 G HA3 -0.242 3.718 3.960 0.000 0.000 0.202 256 G C -0.377 174.566 174.900 0.073 0.000 1.186 256 G CA -0.398 44.746 45.100 0.073 0.000 0.783 256 G HN 0.507 nan 8.290 nan 0.000 0.521 257 L N 2.930 124.209 121.223 0.094 0.000 2.780 257 L HA 0.184 4.524 4.340 0.000 0.000 0.275 257 L C 0.649 177.549 176.870 0.051 0.000 1.153 257 L CA 0.196 55.086 54.840 0.083 0.000 0.993 257 L CB 0.010 42.145 42.059 0.127 0.000 1.319 257 L HN 0.283 nan 8.230 nan 0.000 0.479 258 K N 2.883 123.297 120.400 0.023 0.000 2.382 258 K HA 0.046 4.366 4.320 0.000 0.000 0.275 258 K C 1.149 177.726 176.600 -0.038 0.000 1.009 258 K CA 0.500 56.784 56.287 -0.004 0.000 0.970 258 K CB 0.822 33.320 32.500 -0.003 0.000 0.934 258 K HN 0.673 nan 8.250 nan 0.000 0.479 259 T N -1.161 113.350 114.554 -0.073 0.000 2.990 259 T HA 0.030 4.380 4.350 0.000 0.000 0.249 259 T C 0.829 175.467 174.700 -0.103 0.000 1.039 259 T CA -0.358 61.667 62.100 -0.126 0.000 1.036 259 T CB 0.265 69.004 68.868 -0.214 0.000 0.994 259 T HN 0.338 nan 8.240 nan 0.000 0.489 260 R N 3.413 123.869 120.500 -0.073 0.000 2.504 260 R HA 0.032 4.372 4.340 0.000 0.000 0.291 260 R C 0.100 176.365 176.300 -0.057 0.000 0.974 260 R CA 0.309 56.372 56.100 -0.062 0.000 1.077 260 R CB 0.404 30.679 30.300 -0.042 0.000 0.926 260 R HN 0.630 nan 8.270 nan 0.000 0.407 261 K N 4.052 124.415 120.400 -0.061 0.000 2.339 261 K HA 0.053 4.373 4.320 0.000 0.000 0.286 261 K C 0.861 177.435 176.600 -0.044 0.000 1.050 261 K CA -0.411 55.844 56.287 -0.053 0.000 0.956 261 K CB 1.306 33.772 32.500 -0.057 0.000 0.990 261 K HN 0.530 nan 8.250 nan 0.000 0.475 262 R N 3.206 123.685 120.500 -0.035 0.000 2.082 262 R HA -0.138 4.202 4.340 0.000 0.000 0.234 262 R C 1.220 177.502 176.300 -0.030 0.000 1.136 262 R CA 1.548 57.631 56.100 -0.028 0.000 0.935 262 R CB -0.007 30.280 30.300 -0.021 0.000 0.842 262 R HN 0.693 nan 8.270 nan 0.000 0.430 263 R N 1.065 121.547 120.500 -0.030 0.000 2.387 263 R HA -0.025 4.315 4.340 0.000 0.000 0.203 263 R C 0.132 176.406 176.300 -0.042 0.000 1.121 263 R CA 0.246 56.327 56.100 -0.031 0.000 1.129 263 R CB -0.208 30.076 30.300 -0.028 0.000 0.905 263 R HN 0.138 nan 8.270 nan 0.000 0.477 264 K N 1.923 122.293 120.400 -0.050 0.000 2.368 264 K HA 0.066 4.386 4.320 0.000 0.000 0.282 264 K C -1.368 175.182 176.600 -0.084 0.000 1.035 264 K CA -1.554 54.693 56.287 -0.066 0.000 0.973 264 K CB 0.900 33.359 32.500 -0.069 0.000 0.957 264 K HN -0.146 nan 8.250 nan 0.000 0.474 265 P HA -0.174 nan 4.420 nan 0.000 0.219 265 P C 1.201 178.350 177.300 -0.252 0.000 1.146 265 P CA 0.991 64.000 63.100 -0.151 0.000 0.808 265 P CB 0.208 31.816 31.700 -0.153 0.000 0.779 266 S N -0.581 114.980 115.700 -0.233 0.000 2.407 266 S HA -0.119 4.351 4.470 0.000 0.000 0.235 266 S C 1.473 175.955 174.600 -0.197 0.000 1.036 266 S CA 1.210 59.247 58.200 -0.271 0.000 1.013 266 S CB -0.759 62.349 63.200 -0.153 0.000 0.820 266 S HN 0.184 nan 8.310 nan 0.000 0.476 267 S N 0.814 116.454 115.700 -0.099 0.000 2.459 267 S HA 0.172 4.642 4.470 0.000 0.000 0.231 267 S C 1.033 175.686 174.600 0.088 0.000 1.353 267 S CA 0.105 58.301 58.200 -0.006 0.000 0.988 267 S CB -0.284 62.913 63.200 -0.005 0.000 0.860 267 S HN 0.620 nan 8.310 nan 0.000 0.494 268 R N -0.611 119.959 120.500 0.116 0.000 4.004 268 R HA -0.214 4.126 4.340 0.000 0.000 0.338 268 R C -0.473 176.061 176.300 0.391 0.000 1.238 268 R CA 1.397 57.618 56.100 0.201 0.000 1.029 268 R CB -1.487 28.944 30.300 0.218 0.000 1.451 268 R HN 0.554 nan 8.270 nan 0.000 0.566 269 F N -0.969 118.914 119.950 -0.112 0.000 2.915 269 F HA 0.455 4.982 4.527 0.000 0.000 0.347 269 F C 0.729 176.468 175.800 -0.101 0.000 1.104 269 F CA -0.285 57.620 58.000 -0.157 0.000 1.126 269 F CB 0.642 39.545 39.000 -0.161 0.000 1.145 269 F HN -0.127 nan 8.300 nan 0.000 0.541 270 I N 0.729 121.364 120.570 0.109 0.000 2.957 270 I HA 0.497 4.667 4.170 0.000 0.000 0.310 270 I C -0.653 175.476 176.117 0.021 0.000 1.063 270 I CA -1.062 60.269 61.300 0.051 0.000 1.033 270 I CB 2.722 40.748 38.000 0.043 0.000 1.230 270 I HN -0.230 nan 8.210 nan 0.000 0.447 271 I N 2.981 123.558 120.570 0.011 0.000 2.700 271 I HA 0.611 4.781 4.170 0.000 0.000 0.272 271 I C -0.222 175.898 176.117 0.004 0.000 1.293 271 I CA -0.501 60.801 61.300 0.003 0.000 0.989 271 I CB 1.143 39.139 38.000 -0.006 0.000 1.301 271 I HN 0.815 nan 8.210 nan 0.000 0.525 272 A N 2.878 125.702 122.820 0.006 0.000 2.443 272 A HA -0.021 4.299 4.320 0.000 0.000 0.686 272 A C -0.389 177.200 177.584 0.008 0.000 0.144 272 A CA 0.696 52.737 52.037 0.006 0.000 0.033 272 A CB -0.072 18.931 19.000 0.005 0.000 3.972 272 A HN 1.004 nan 8.150 nan 0.000 0.548 273 R N 0.000 120.505 120.500 0.009 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 56.106 56.100 0.010 0.000 0.921 273 R CB 0.000 30.306 30.300 0.010 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535