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 2wrl_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 ARRKK 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 0.000 177.566 177.584 -0.030 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 3 V N 1.340 121.227 119.914 -0.046 0.000 3.927 3 V HA -0.224 3.896 4.120 0.000 0.000 0.495 3 V C 0.355 176.427 176.094 -0.037 0.000 0.682 3 V CA 1.560 63.832 62.300 -0.047 0.000 1.978 3 V CB -1.425 30.386 31.823 -0.021 0.000 2.375 3 V HN 0.677 nan 8.190 nan 0.000 0.506 4 K N 3.173 123.543 120.400 -0.050 0.000 2.295 4 K HA 0.497 4.817 4.320 0.000 0.000 0.270 4 K C -0.012 176.618 176.600 0.051 0.000 1.011 4 K CA -0.536 55.725 56.287 -0.043 0.000 0.953 4 K CB 0.787 33.237 32.500 -0.082 0.000 0.956 4 K HN 0.529 nan 8.250 nan 0.000 0.477 5 K N 1.505 121.901 120.400 -0.007 0.000 2.221 5 K HA 0.501 4.821 4.320 0.000 0.000 0.243 5 K C -1.450 175.165 176.600 0.025 0.000 0.968 5 K CA -0.504 55.839 56.287 0.093 0.000 0.846 5 K CB 0.783 33.303 32.500 0.035 0.000 1.141 5 K HN 0.278 nan 8.250 nan 0.000 0.434 6 F N 1.298 121.232 119.950 -0.027 0.000 2.540 6 F HA 0.459 4.986 4.527 0.000 0.000 0.317 6 F C 0.426 176.177 175.800 -0.081 0.000 1.104 6 F CA -0.807 57.166 58.000 -0.045 0.000 0.913 6 F CB 1.803 40.736 39.000 -0.112 0.000 1.170 6 F HN 0.288 nan 8.300 nan 0.000 0.450 7 K N 3.329 123.792 120.400 0.105 0.000 2.234 7 K HA 0.128 4.448 4.320 0.000 0.000 0.251 7 K C -1.932 174.621 176.600 -0.077 0.000 1.011 7 K CA -1.186 55.141 56.287 0.067 0.000 0.889 7 K CB 0.268 32.878 32.500 0.184 0.000 1.011 7 K HN 0.282 nan 8.250 nan 0.000 0.505 8 P HA 0.013 nan 4.420 nan 0.000 0.228 8 P C -0.544 176.696 177.300 -0.100 0.000 1.764 8 P CA 0.074 63.083 63.100 -0.153 0.000 0.929 8 P CB -0.607 31.023 31.700 -0.115 0.000 1.675 9 Y N -1.187 119.115 120.300 0.003 0.000 2.497 9 Y HA 0.413 4.963 4.550 0.000 0.000 0.345 9 Y C 0.316 176.211 175.900 -0.009 0.000 1.204 9 Y CA -0.439 57.662 58.100 0.003 0.000 1.265 9 Y CB -0.736 37.739 38.460 0.025 0.000 1.121 9 Y HN 0.045 nan 8.280 nan 0.000 0.493 10 T N -0.239 114.265 114.554 -0.083 0.000 3.385 10 T HA 0.154 4.504 4.350 0.000 0.000 0.417 10 T C -3.245 171.344 174.700 -0.184 0.000 1.688 10 T CA -1.197 60.855 62.100 -0.080 0.000 1.107 10 T CB 0.997 69.848 68.868 -0.030 0.000 1.591 10 T HN 0.023 nan 8.240 nan 0.000 0.468 11 P HA 0.163 nan 4.420 nan 0.000 0.278 11 P C 0.930 178.091 177.300 -0.231 0.000 1.270 11 P CA 1.406 64.369 63.100 -0.227 0.000 0.800 11 P CB 0.150 31.763 31.700 -0.145 0.000 1.142 12 S N -2.404 113.153 115.700 -0.237 0.000 2.754 12 S HA -0.317 4.153 4.470 0.000 0.000 0.270 12 S C 1.413 175.899 174.600 -0.190 0.000 1.319 12 S CA 1.787 59.905 58.200 -0.137 0.000 1.426 12 S CB -2.058 61.085 63.200 -0.095 0.000 1.804 12 S HN 0.734 nan 8.310 nan 0.000 0.712 13 R N 1.475 121.806 120.500 -0.281 0.000 2.373 13 R HA 0.276 4.616 4.340 0.000 0.000 0.221 13 R C 2.290 178.410 176.300 -0.301 0.000 0.893 13 R CA 0.341 56.244 56.100 -0.328 0.000 1.049 13 R CB 0.134 30.183 30.300 -0.418 0.000 1.119 13 R HN 0.773 nan 8.270 nan 0.000 0.535 14 R N -0.879 119.403 120.500 -0.364 0.000 2.090 14 R HA -0.003 4.337 4.340 0.000 0.000 0.228 14 R C 1.403 177.636 176.300 -0.113 0.000 1.110 14 R CA 1.402 57.327 56.100 -0.293 0.000 0.973 14 R CB -0.688 29.346 30.300 -0.445 0.000 0.869 14 R HN 0.142 nan 8.270 nan 0.000 0.440 15 F N 1.300 121.200 119.950 -0.084 0.000 2.098 15 F HA 0.033 4.560 4.527 0.000 0.000 0.294 15 F C 1.684 177.434 175.800 -0.083 0.000 1.107 15 F CA -0.302 57.653 58.000 -0.075 0.000 1.234 15 F CB -0.126 38.822 39.000 -0.085 0.000 1.002 15 F HN -0.008 nan 8.300 nan 0.000 0.472 16 M N 2.751 122.385 119.600 0.057 0.000 2.394 16 M HA -0.051 4.429 4.480 0.000 0.000 0.394 16 M C -0.197 176.068 176.300 -0.059 0.000 1.611 16 M CA 0.595 55.843 55.300 -0.088 0.000 0.941 16 M CB -0.021 32.417 32.600 -0.268 0.000 2.094 16 M HN 0.114 nan 8.290 nan 0.000 0.485 17 T N 2.869 117.422 114.554 -0.003 0.000 2.856 17 T HA 0.657 5.007 4.350 0.000 0.000 0.283 17 T C -0.690 174.038 174.700 0.045 0.000 1.008 17 T CA -0.987 61.164 62.100 0.084 0.000 0.997 17 T CB 1.967 70.868 68.868 0.056 0.000 0.992 17 T HN 0.557 nan 8.240 nan 0.000 0.454 18 V N 2.826 122.814 119.914 0.122 0.000 2.487 18 V HA 0.728 4.848 4.120 0.000 0.000 0.298 18 V C 0.658 176.694 176.094 -0.097 0.000 1.028 18 V CA -0.647 61.685 62.300 0.052 0.000 0.860 18 V CB 0.866 32.773 31.823 0.140 0.000 0.991 18 V HN 1.481 nan 8.190 nan 0.000 0.427 19 A N 4.738 127.469 122.820 -0.148 0.000 2.653 19 A HA -0.000 4.320 4.320 0.000 0.000 0.227 19 A C 0.245 177.456 177.584 -0.621 0.000 1.066 19 A CA 0.738 52.616 52.037 -0.265 0.000 0.771 19 A CB -0.081 18.866 19.000 -0.087 0.000 0.980 19 A HN 0.939 nan 8.150 nan 0.000 0.507 20 D N 0.300 120.476 120.400 -0.375 0.000 2.280 20 D HA 0.420 5.060 4.640 0.000 0.000 0.243 20 D C -0.057 176.116 176.300 -0.211 0.000 1.129 20 D CA -0.136 53.673 54.000 -0.318 0.000 0.848 20 D CB 0.107 40.839 40.800 -0.113 0.000 1.107 20 D HN 0.363 nan 8.370 nan 0.000 0.471 21 F N 1.186 121.168 119.950 0.054 0.000 2.660 21 F HA 0.016 4.543 4.527 0.000 0.000 0.302 21 F C 2.279 178.099 175.800 0.033 0.000 1.103 21 F CA -0.435 57.596 58.000 0.051 0.000 1.340 21 F CB 0.278 39.295 39.000 0.028 0.000 1.048 21 F HN 0.312 nan 8.300 nan 0.000 0.551 22 S N -0.966 114.825 115.700 0.152 0.000 2.537 22 S HA -0.135 4.335 4.470 0.000 0.000 0.240 22 S C 1.695 176.350 174.600 0.093 0.000 0.981 22 S CA 0.620 58.879 58.200 0.098 0.000 0.948 22 S CB -0.154 63.077 63.200 0.050 0.000 0.759 22 S HN 0.293 nan 8.310 nan 0.000 0.531 23 E N 2.013 122.285 120.200 0.120 0.000 1.999 23 E HA -0.044 4.306 4.350 0.000 0.000 0.194 23 E C 2.064 178.718 176.600 0.090 0.000 0.995 23 E CA 0.961 57.420 56.400 0.097 0.000 0.825 23 E CB -0.694 29.074 29.700 0.114 0.000 0.777 23 E HN 0.528 nan 8.360 nan 0.000 0.459 24 I N 1.398 122.041 120.570 0.122 0.000 2.224 24 I HA -0.305 3.865 4.170 0.000 0.000 0.223 24 I C 0.052 176.203 176.117 0.057 0.000 0.979 24 I CA 2.238 63.589 61.300 0.085 0.000 1.295 24 I CB -1.107 36.952 38.000 0.099 0.000 1.002 24 I HN 0.292 nan 8.210 nan 0.000 0.381 25 T N 1.103 115.692 114.554 0.058 0.000 0.541 25 T HA -0.225 4.125 4.350 0.000 0.000 0.774 25 T C 0.105 174.818 174.700 0.022 0.000 0.992 25 T CA 0.873 62.996 62.100 0.039 0.000 4.077 25 T CB -0.684 68.210 68.868 0.043 0.000 2.303 25 T HN 0.693 nan 8.240 nan 0.000 0.398 26 K N 0.160 120.569 120.400 0.015 0.000 4.856 26 K HA 0.038 4.358 4.320 0.000 0.000 0.306 26 K C 0.087 176.694 176.600 0.011 0.000 0.895 26 K CA 1.908 58.200 56.287 0.009 0.000 0.963 26 K CB -1.453 31.050 32.500 0.005 0.000 1.737 26 K HN 1.419 nan 8.250 nan 0.000 0.424 27 T N -0.935 113.625 114.554 0.010 0.000 2.956 27 T HA 0.047 4.397 4.350 0.000 0.000 0.429 27 T C -0.081 174.625 174.700 0.010 0.000 0.980 27 T CA 0.324 62.434 62.100 0.017 0.000 1.407 27 T CB -0.168 68.719 68.868 0.032 0.000 1.520 27 T HN 0.401 nan 8.240 nan 0.000 0.425 28 E N 3.445 123.646 120.200 0.001 0.000 2.870 28 E HA 0.319 4.669 4.350 0.000 0.000 0.185 28 E C -2.275 174.331 176.600 0.009 0.000 1.084 28 E CA 0.212 56.602 56.400 -0.017 0.000 1.246 28 E CB -0.339 29.328 29.700 -0.056 0.000 1.382 28 E HN 0.589 nan 8.360 nan 0.000 0.492 29 P HA -0.036 nan 4.420 nan 0.000 0.257 29 P C -0.312 177.019 177.300 0.052 0.000 1.189 29 P CA 0.405 63.520 63.100 0.026 0.000 0.780 29 P CB 0.455 32.166 31.700 0.018 0.000 0.772 30 E N 2.353 122.593 120.200 0.068 0.000 2.533 30 E HA -0.118 4.232 4.350 0.000 0.000 0.269 30 E C 0.389 177.057 176.600 0.112 0.000 1.234 30 E CA 0.344 56.813 56.400 0.116 0.000 1.086 30 E CB 0.180 29.945 29.700 0.109 0.000 1.016 30 E HN 0.279 nan 8.360 nan 0.000 0.479 31 K N 1.081 121.572 120.400 0.151 0.000 2.183 31 K HA 0.036 4.356 4.320 0.000 0.000 0.272 31 K C 0.873 177.483 176.600 0.017 0.000 1.113 31 K CA 0.215 56.529 56.287 0.045 0.000 0.949 31 K CB -0.128 32.333 32.500 -0.065 0.000 1.365 31 K HN 0.382 nan 8.250 nan 0.000 0.420 32 S N 4.196 119.909 115.700 0.022 0.000 2.444 32 S HA -0.212 4.258 4.470 0.000 0.000 0.244 32 S C 1.430 176.028 174.600 -0.002 0.000 1.025 32 S CA 1.601 59.811 58.200 0.016 0.000 0.995 32 S CB -0.253 62.955 63.200 0.012 0.000 0.781 32 S HN 0.720 nan 8.310 nan 0.000 0.496 33 L N 1.034 122.240 121.223 -0.028 0.000 1.938 33 L HA -0.036 4.304 4.340 0.000 0.000 0.212 33 L C 2.255 179.095 176.870 -0.050 0.000 1.085 33 L CA 2.012 56.825 54.840 -0.045 0.000 0.760 33 L CB -0.692 41.325 42.059 -0.070 0.000 0.888 33 L HN 0.396 nan 8.230 nan 0.000 0.433 34 V N -1.786 118.068 119.914 -0.100 0.000 2.275 34 V HA -0.198 3.922 4.120 0.000 0.000 0.215 34 V C 2.399 178.489 176.094 -0.007 0.000 1.008 34 V CA 1.290 63.532 62.300 -0.097 0.000 1.036 34 V CB -1.337 30.333 31.823 -0.254 0.000 0.663 34 V HN 0.606 nan 8.190 nan 0.000 0.468 35 K N 1.584 122.012 120.400 0.047 0.000 2.170 35 K HA -0.230 4.090 4.320 0.000 0.000 0.217 35 K C -1.337 175.328 176.600 0.108 0.000 0.877 35 K CA 2.863 59.227 56.287 0.127 0.000 0.997 35 K CB -2.839 29.784 32.500 0.206 0.000 0.964 35 K HN 0.739 nan 8.250 nan 0.000 0.519 36 P HA -0.150 nan 4.420 nan 0.000 0.251 36 P C -0.427 176.937 177.300 0.107 0.000 1.105 36 P CA 1.193 64.341 63.100 0.079 0.000 0.775 36 P CB -0.259 31.470 31.700 0.049 0.000 0.689 37 L N 2.297 123.599 121.223 0.133 0.000 2.973 37 L HA 0.189 4.529 4.340 0.000 0.000 0.254 37 L C 0.313 177.256 176.870 0.123 0.000 0.947 37 L CA -0.797 54.127 54.840 0.140 0.000 1.064 37 L CB 1.646 43.848 42.059 0.238 0.000 1.534 37 L HN 0.224 nan 8.230 nan 0.000 0.504 38 K N 4.568 125.008 120.400 0.066 0.000 2.466 38 K HA -0.034 4.286 4.320 0.000 0.000 0.278 38 K C -0.381 176.245 176.600 0.044 0.000 1.048 38 K CA 0.401 56.718 56.287 0.050 0.000 1.088 38 K CB 0.487 33.002 32.500 0.025 0.000 0.884 38 K HN 0.446 nan 8.250 nan 0.000 0.478 39 K N 3.794 124.235 120.400 0.068 0.000 2.263 39 K HA 0.147 4.467 4.320 0.000 0.000 0.272 39 K C -1.129 175.492 176.600 0.034 0.000 1.033 39 K CA -0.516 55.804 56.287 0.055 0.000 0.884 39 K CB 1.137 33.717 32.500 0.133 0.000 1.107 39 K HN 0.499 nan 8.250 nan 0.000 0.460 40 T N 2.868 117.427 114.554 0.009 0.000 2.806 40 T HA 0.224 4.574 4.350 0.000 0.000 0.290 40 T C 0.982 175.692 174.700 0.018 0.000 0.966 40 T CA -0.661 61.445 62.100 0.011 0.000 1.060 40 T CB 1.641 70.509 68.868 -0.001 0.000 0.927 40 T HN 0.782 nan 8.240 nan 0.000 0.485 41 G N 1.706 110.520 108.800 0.024 0.000 2.781 41 G HA2 0.420 4.380 3.960 0.000 0.000 0.157 41 G HA3 0.420 4.380 3.960 0.000 0.000 0.157 41 G C 0.731 175.645 174.900 0.024 0.000 1.823 41 G CA 0.092 45.210 45.100 0.030 0.000 0.932 41 G HN 1.456 nan 8.290 nan 0.000 0.398 42 G N -1.107 107.707 108.800 0.023 0.000 3.320 42 G HA2 0.036 3.996 3.960 0.000 0.000 0.430 42 G HA3 0.036 3.996 3.960 0.000 0.000 0.430 42 G C 0.381 175.293 174.900 0.020 0.000 0.806 42 G CA 0.407 45.518 45.100 0.018 0.000 0.746 42 G HN 1.040 nan 8.290 nan 0.000 0.414 43 R N 1.185 121.697 120.500 0.019 0.000 2.363 43 R HA 0.247 4.587 4.340 0.000 0.000 0.236 43 R C 0.887 177.190 176.300 0.005 0.000 0.966 43 R CA 0.342 56.453 56.100 0.018 0.000 1.100 43 R CB -0.295 30.017 30.300 0.020 0.000 1.125 43 R HN 0.818 nan 8.270 nan 0.000 0.514 44 N N -0.900 117.801 118.700 0.002 0.000 3.364 44 N HA 0.096 4.836 4.740 0.000 0.000 0.294 44 N C -0.793 174.714 175.510 -0.005 0.000 1.562 44 N CA -0.660 52.388 53.050 -0.005 0.000 0.862 44 N CB 0.180 38.662 38.487 -0.009 0.000 1.691 44 N HN 0.018 nan 8.380 nan 0.000 0.572 45 N N 0.078 118.773 118.700 -0.009 0.000 1.827 45 N HA 0.066 4.806 4.740 0.000 0.000 0.242 45 N C -0.300 175.205 175.510 -0.008 0.000 1.168 45 N CA 0.534 53.578 53.050 -0.010 0.000 0.976 45 N CB -0.802 37.677 38.487 -0.014 0.000 1.324 45 N HN 0.529 nan 8.380 nan 0.000 0.418 46 Q N 0.079 119.874 119.800 -0.009 0.000 3.150 46 Q HA 0.539 4.879 4.340 0.000 0.000 0.297 46 Q C 0.306 176.302 176.000 -0.006 0.000 1.382 46 Q CA 0.214 56.012 55.803 -0.007 0.000 1.059 46 Q CB 0.135 28.869 28.738 -0.008 0.000 1.559 46 Q HN 0.856 nan 8.270 nan 0.000 0.548 47 G N -0.009 108.788 108.800 -0.004 0.000 3.405 47 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 47 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 47 G C -0.163 174.735 174.900 -0.004 0.000 1.852 47 G CA -0.858 44.240 45.100 -0.003 0.000 1.510 47 G HN 0.334 nan 8.290 nan 0.000 0.570 48 R N 1.824 122.321 120.500 -0.004 0.000 2.905 48 R HA 0.436 4.776 4.340 0.000 0.000 0.273 48 R C 1.066 177.361 176.300 -0.008 0.000 1.033 48 R CA 0.257 56.354 56.100 -0.004 0.000 1.182 48 R CB -0.627 29.673 30.300 -0.001 0.000 1.097 48 R HN 1.014 nan 8.270 nan 0.000 0.504 49 I N -1.848 118.715 120.570 -0.011 0.000 2.385 49 I HA 0.287 4.457 4.170 0.000 0.000 0.294 49 I C 0.763 176.869 176.117 -0.018 0.000 0.988 49 I CA -0.453 60.835 61.300 -0.020 0.000 1.265 49 I CB 1.738 39.714 38.000 -0.039 0.000 1.388 49 I HN 0.621 nan 8.210 nan 0.000 0.480 50 T N 1.650 116.192 114.554 -0.021 0.000 2.985 50 T HA 0.289 4.639 4.350 0.000 0.000 0.254 50 T C 0.402 175.092 174.700 -0.017 0.000 1.021 50 T CA -0.083 62.003 62.100 -0.025 0.000 0.957 50 T CB 0.186 69.035 68.868 -0.031 0.000 1.047 50 T HN 0.427 nan 8.240 nan 0.000 0.511 51 V N 2.820 122.725 119.914 -0.014 0.000 2.445 51 V HA 0.438 4.558 4.120 0.000 0.000 0.283 51 V C -0.285 175.771 176.094 -0.064 0.000 1.014 51 V CA -1.305 60.997 62.300 0.004 0.000 0.852 51 V CB 1.183 33.026 31.823 0.033 0.000 1.021 51 V HN 0.333 nan 8.190 nan 0.000 0.435 52 R N 3.501 123.898 120.500 -0.172 0.000 2.758 52 R HA 0.254 4.594 4.340 0.000 0.000 0.263 52 R C 0.127 176.133 176.300 -0.490 0.000 1.010 52 R CA 0.011 55.741 56.100 -0.616 0.000 1.114 52 R CB -0.102 29.460 30.300 -1.231 0.000 0.985 52 R HN 0.614 nan 8.270 nan 0.000 0.439 53 F N -2.034 117.898 119.950 -0.030 0.000 3.080 53 F HA -0.268 4.259 4.527 0.000 0.000 0.292 53 F C 0.095 175.907 175.800 0.019 0.000 0.891 53 F CA 0.420 58.410 58.000 -0.018 0.000 1.086 53 F CB -1.416 37.551 39.000 -0.056 0.000 1.095 53 F HN 0.431 nan 8.300 nan 0.000 0.633 54 R N 0.457 121.025 120.500 0.114 0.000 2.873 54 R HA 0.911 5.251 4.340 0.000 0.000 0.264 54 R C 0.668 177.020 176.300 0.087 0.000 1.026 54 R CA -0.414 55.750 56.100 0.106 0.000 1.002 54 R CB 1.586 31.932 30.300 0.076 0.000 1.174 54 R HN 0.646 nan 8.270 nan 0.000 0.488 55 G N -0.978 107.875 108.800 0.089 0.000 2.381 55 G HA2 0.345 4.305 3.960 0.000 0.000 0.672 55 G HA3 0.345 4.305 3.960 0.000 0.000 0.672 55 G C -0.007 174.949 174.900 0.094 0.000 1.324 55 G CA 0.057 45.205 45.100 0.079 0.000 0.975 55 G HN 0.993 nan 8.290 nan 0.000 0.593 56 G N -0.800 108.051 108.800 0.085 0.000 2.562 56 G HA2 0.444 4.404 3.960 0.000 0.000 0.250 56 G HA3 0.444 4.404 3.960 0.000 0.000 0.250 56 G C 1.573 176.544 174.900 0.119 0.000 1.269 56 G CA 1.661 46.821 45.100 0.100 0.000 0.919 56 G HN 3.277 nan 8.290 nan 0.000 0.574 57 G N -1.809 107.091 108.800 0.166 0.000 2.750 57 G HA2 0.232 4.192 3.960 0.000 0.000 0.686 57 G HA3 0.232 4.192 3.960 0.000 0.000 0.686 57 G C -0.014 174.991 174.900 0.175 0.000 1.395 57 G CA 0.954 46.179 45.100 0.208 0.000 0.918 57 G HN 2.261 nan 8.290 nan 0.000 0.594 58 H N 0.529 119.660 119.070 0.102 0.000 3.107 58 H HA 0.257 4.813 4.556 0.000 0.000 0.342 58 H C 1.232 176.591 175.328 0.051 0.000 1.076 58 H CA 1.334 57.411 56.048 0.047 0.000 1.356 58 H CB 0.531 30.316 29.762 0.038 0.000 1.281 58 H HN 0.822 nan 8.280 nan 0.000 0.604 59 K N 2.218 122.430 120.400 -0.312 0.000 2.414 59 K HA 0.127 4.447 4.320 0.000 0.000 0.272 59 K C -0.482 176.150 176.600 0.053 0.000 0.993 59 K CA 0.060 56.274 56.287 -0.123 0.000 0.964 59 K CB 0.493 32.880 32.500 -0.189 0.000 0.925 59 K HN 0.654 nan 8.250 nan 0.000 0.487 60 R N 4.260 124.806 120.500 0.078 0.000 2.514 60 R HA 0.330 4.670 4.340 0.000 0.000 0.296 60 R C -1.511 174.852 176.300 0.105 0.000 1.012 60 R CA -0.787 55.385 56.100 0.120 0.000 0.897 60 R CB 0.757 31.134 30.300 0.128 0.000 1.184 60 R HN 0.453 nan 8.270 nan 0.000 0.440 61 L N 4.965 126.250 121.223 0.102 0.000 2.289 61 L HA 0.290 4.630 4.340 0.000 0.000 0.285 61 L C -0.860 176.072 176.870 0.103 0.000 1.049 61 L CA -0.406 54.493 54.840 0.098 0.000 0.804 61 L CB 0.966 43.071 42.059 0.076 0.000 1.195 61 L HN 0.670 nan 8.230 nan 0.000 0.428 62 Y N 4.714 125.028 120.300 0.023 0.000 2.393 62 Y HA 0.312 4.862 4.550 0.000 0.000 0.338 62 Y C 0.059 175.968 175.900 0.016 0.000 1.029 62 Y CA -0.416 57.690 58.100 0.011 0.000 1.239 62 Y CB 0.465 38.930 38.460 0.009 0.000 1.170 62 Y HN 0.527 nan 8.280 nan 0.000 0.515 63 R N 6.747 126.782 120.500 -0.775 0.000 2.254 63 R HA 0.361 4.701 4.340 0.000 0.000 0.318 63 R C -0.719 175.025 176.300 -0.926 0.000 1.031 63 R CA -0.499 55.271 56.100 -0.550 0.000 0.905 63 R CB 0.951 30.983 30.300 -0.447 0.000 1.050 63 R HN 0.801 nan 8.270 nan 0.000 0.456 64 I N 5.183 125.611 120.570 -0.237 0.000 2.474 64 I HA 0.270 4.440 4.170 0.000 0.000 0.287 64 I C -0.377 175.733 176.117 -0.013 0.000 1.048 64 I CA -0.410 60.915 61.300 0.041 0.000 1.383 64 I CB 0.432 38.557 38.000 0.209 0.000 1.412 64 I HN 0.564 nan 8.210 nan 0.000 0.531 65 I N 4.054 124.531 120.570 -0.156 0.000 2.769 65 I HA 0.420 4.590 4.170 0.000 0.000 0.298 65 I C -1.035 174.859 176.117 -0.372 0.000 1.128 65 I CA -0.845 60.299 61.300 -0.260 0.000 1.031 65 I CB 1.437 39.171 38.000 -0.444 0.000 1.235 65 I HN 0.433 nan 8.210 nan 0.000 0.423 66 D N 3.942 124.226 120.400 -0.193 0.000 2.346 66 D HA 0.223 4.863 4.640 0.000 0.000 0.260 66 D C -0.245 176.036 176.300 -0.032 0.000 1.252 66 D CA 0.345 54.273 54.000 -0.121 0.000 0.895 66 D CB -0.129 40.649 40.800 -0.037 0.000 1.097 66 D HN 0.509 nan 8.370 nan 0.000 0.489 67 F N 3.038 122.926 119.950 -0.103 0.000 2.639 67 F HA 0.121 4.648 4.527 0.000 0.000 0.302 67 F C 0.509 176.170 175.800 -0.232 0.000 1.097 67 F CA -0.510 57.428 58.000 -0.105 0.000 1.294 67 F CB 0.432 39.405 39.000 -0.045 0.000 1.027 67 F HN 0.238 nan 8.300 nan 0.000 0.550 68 K N -0.080 120.166 120.400 -0.256 0.000 2.793 68 K HA 0.258 4.578 4.320 0.000 0.000 0.269 68 K C -0.107 175.957 176.600 -0.893 0.000 1.124 68 K CA -0.624 55.153 56.287 -0.851 0.000 1.074 68 K CB 0.909 32.555 32.500 -1.422 0.000 1.322 68 K HN -0.017 nan 8.250 nan 0.000 0.532 69 R N 1.317 121.519 120.500 -0.497 0.000 2.307 69 R HA -0.026 4.314 4.340 0.000 0.000 0.199 69 R C 0.655 176.753 176.300 -0.336 0.000 1.000 69 R CA 0.998 56.919 56.100 -0.299 0.000 1.023 69 R CB -0.007 30.276 30.300 -0.028 0.000 0.908 69 R HN 0.794 nan 8.270 nan 0.000 0.473 70 W N 0.548 121.643 121.300 -0.342 0.000 2.747 70 W HA -0.049 4.611 4.660 0.000 0.000 0.244 70 W C 0.551 176.924 176.519 -0.243 0.000 1.270 70 W CA -0.108 56.959 57.345 -0.462 0.000 1.333 70 W CB -0.387 28.670 29.460 -0.671 0.000 1.139 70 W HN -0.057 nan 8.180 nan 0.000 0.662 71 D N 1.403 121.702 120.400 -0.168 0.000 2.104 71 D HA -0.163 4.477 4.640 0.000 0.000 0.194 71 D C 0.564 176.825 176.300 -0.064 0.000 0.994 71 D CA 1.552 55.521 54.000 -0.051 0.000 0.830 71 D CB -0.248 40.438 40.800 -0.191 0.000 0.959 71 D HN 0.306 nan 8.370 nan 0.000 0.452 72 K N 1.295 121.614 120.400 -0.134 0.000 2.459 72 K HA 0.304 4.624 4.320 0.000 0.000 0.218 72 K C -0.645 175.948 176.600 -0.012 0.000 1.067 72 K CA -0.300 55.907 56.287 -0.133 0.000 1.045 72 K CB 1.891 34.171 32.500 -0.367 0.000 1.623 72 K HN -0.141 nan 8.250 nan 0.000 0.509 73 V N 0.541 120.465 119.914 0.017 0.000 2.924 73 V HA 0.085 4.205 4.120 0.000 0.000 0.305 73 V C 1.646 177.775 176.094 0.058 0.000 1.073 73 V CA 0.655 62.987 62.300 0.053 0.000 1.098 73 V CB 0.978 32.828 31.823 0.045 0.000 1.000 73 V HN 1.025 nan 8.190 nan 0.000 0.484 74 G N 3.358 112.203 108.800 0.075 0.000 2.230 74 G HA2 -0.251 3.709 3.960 0.000 0.000 0.270 74 G HA3 -0.251 3.709 3.960 0.000 0.000 0.270 74 G C 0.261 175.208 174.900 0.079 0.000 0.987 74 G CA 0.414 45.554 45.100 0.067 0.000 0.664 74 G HN 0.519 nan 8.290 nan 0.000 0.539 75 I N 2.915 123.547 120.570 0.103 0.000 2.308 75 I HA 0.251 4.421 4.170 0.000 0.000 0.293 75 I C -1.576 174.681 176.117 0.234 0.000 1.078 75 I CA -2.962 58.424 61.300 0.143 0.000 1.292 75 I CB 0.402 38.468 38.000 0.111 0.000 1.423 75 I HN -0.007 nan 8.210 nan 0.000 0.493 76 P HA 0.368 nan 4.420 nan 0.000 0.275 76 P C -0.854 176.484 177.300 0.063 0.000 1.228 76 P CA -0.281 62.876 63.100 0.097 0.000 0.786 76 P CB 1.995 33.729 31.700 0.056 0.000 0.927 77 A N 2.054 124.801 122.820 -0.120 0.000 2.515 77 A HA 0.607 4.927 4.320 0.000 0.000 0.296 77 A C -0.730 176.734 177.584 -0.200 0.000 1.094 77 A CA -0.789 51.062 52.037 -0.309 0.000 0.718 77 A CB 1.659 19.993 19.000 -1.109 0.000 1.307 77 A HN 0.541 nan 8.150 nan 0.000 0.408 78 K N 1.026 121.342 120.400 -0.139 0.000 2.118 78 K HA 0.597 4.917 4.320 0.000 0.000 0.254 78 K C -1.058 175.450 176.600 -0.154 0.000 0.961 78 K CA -0.480 55.742 56.287 -0.107 0.000 0.876 78 K CB 1.530 33.994 32.500 -0.060 0.000 1.077 78 K HN 0.439 nan 8.250 nan 0.000 0.440 79 V N 4.422 124.258 119.914 -0.130 0.000 2.397 79 V HA 0.031 4.151 4.120 0.000 0.000 0.262 79 V C 1.262 177.245 176.094 -0.186 0.000 1.047 79 V CA 0.232 62.456 62.300 -0.126 0.000 1.003 79 V CB 0.201 31.979 31.823 -0.075 0.000 1.037 79 V HN 0.986 nan 8.190 nan 0.000 0.480 80 A N 4.621 127.277 122.820 -0.273 0.000 1.855 80 A HA 0.510 4.830 4.320 0.000 0.000 0.215 80 A C 1.099 178.575 177.584 -0.180 0.000 1.191 80 A CA 1.417 53.211 52.037 -0.406 0.000 0.613 80 A CB -0.040 18.655 19.000 -0.509 0.000 0.829 80 A HN 1.486 nan 8.150 nan 0.000 0.442 81 A N -2.357 120.411 122.820 -0.088 0.000 2.522 81 A HA 0.537 4.857 4.320 0.000 0.000 0.294 81 A C -1.246 176.339 177.584 0.002 0.000 1.001 81 A CA -0.630 51.387 52.037 -0.033 0.000 0.642 81 A CB -0.122 18.867 19.000 -0.017 0.000 1.326 81 A HN 0.356 nan 8.150 nan 0.000 0.435 82 I N 1.150 121.724 120.570 0.006 0.000 2.392 82 I HA 0.473 4.643 4.170 0.000 0.000 0.295 82 I C 0.297 176.421 176.117 0.012 0.000 0.985 82 I CA -0.210 61.094 61.300 0.007 0.000 1.221 82 I CB 1.609 39.614 38.000 0.007 0.000 1.366 82 I HN 0.750 nan 8.210 nan 0.000 0.467 83 E N 3.687 123.878 120.200 -0.014 0.000 2.412 83 E HA 0.345 4.695 4.350 0.000 0.000 0.255 83 E C -1.598 174.995 176.600 -0.012 0.000 0.933 83 E CA -0.897 55.499 56.400 -0.007 0.000 0.823 83 E CB 2.108 31.794 29.700 -0.024 0.000 1.352 83 E HN 0.468 nan 8.360 nan 0.000 0.406 84 Y N 1.381 121.600 120.300 -0.136 0.000 2.328 84 Y HA 0.236 4.786 4.550 0.000 0.000 0.337 84 Y C -0.939 174.858 175.900 -0.172 0.000 1.008 84 Y CA -0.442 57.567 58.100 -0.153 0.000 1.129 84 Y CB 1.067 39.401 38.460 -0.210 0.000 1.185 84 Y HN 0.313 nan 8.280 nan 0.000 0.476 85 D N 8.033 128.023 120.400 -0.685 0.000 2.375 85 D HA 0.289 4.929 4.640 0.000 0.000 0.247 85 D C -2.295 173.550 176.300 -0.758 0.000 1.061 85 D CA -2.316 51.343 54.000 -0.568 0.000 0.834 85 D CB 2.726 43.267 40.800 -0.431 0.000 1.247 85 D HN 0.406 nan 8.370 nan 0.000 0.489 86 P HA 0.106 nan 4.420 nan 0.000 0.257 86 P C -0.012 177.225 177.300 -0.105 0.000 1.241 86 P CA 0.104 63.051 63.100 -0.255 0.000 0.816 86 P CB 0.549 32.269 31.700 0.033 0.000 1.150 87 N N 1.173 119.804 118.700 -0.116 0.000 2.238 87 N HA 0.091 4.831 4.740 0.000 0.000 0.222 87 N C 0.414 175.903 175.510 -0.034 0.000 1.133 87 N CA -0.034 53.004 53.050 -0.019 0.000 0.854 87 N CB 0.721 39.237 38.487 0.049 0.000 1.041 87 N HN 0.397 nan 8.380 nan 0.000 0.510 88 R N -1.585 118.851 120.500 -0.107 0.000 2.634 88 R HA 0.319 4.659 4.340 0.000 0.000 0.263 88 R C 0.400 176.594 176.300 -0.176 0.000 1.060 88 R CA -0.593 55.445 56.100 -0.102 0.000 0.898 88 R CB 0.435 30.683 30.300 -0.086 0.000 1.253 88 R HN -0.146 nan 8.270 nan 0.000 0.461 89 S N 1.323 116.897 115.700 -0.210 0.000 2.359 89 S HA -0.196 4.274 4.470 0.000 0.000 0.223 89 S C 1.471 175.851 174.600 -0.366 0.000 1.039 89 S CA 0.977 58.894 58.200 -0.472 0.000 1.042 89 S CB -0.628 62.251 63.200 -0.534 0.000 0.915 89 S HN 0.815 nan 8.310 nan 0.000 0.439 90 A N 2.640 125.322 122.820 -0.231 0.000 2.307 90 A HA 0.459 4.779 4.320 0.000 0.000 0.271 90 A C 0.653 178.138 177.584 -0.164 0.000 1.188 90 A CA -0.109 51.829 52.037 -0.165 0.000 0.810 90 A CB 0.117 19.047 19.000 -0.116 0.000 1.123 90 A HN 0.509 nan 8.150 nan 0.000 0.509 91 R N -0.483 119.941 120.500 -0.127 0.000 2.686 91 R HA 0.443 4.783 4.340 0.000 0.000 0.286 91 R C -0.677 175.543 176.300 -0.133 0.000 0.969 91 R CA -0.761 55.261 56.100 -0.130 0.000 0.898 91 R CB 1.682 31.951 30.300 -0.051 0.000 1.183 91 R HN 0.751 nan 8.270 nan 0.000 0.456 92 I N -0.658 119.797 120.570 -0.192 0.000 2.676 92 I HA 0.753 4.923 4.170 0.000 0.000 0.309 92 I C -0.555 175.486 176.117 -0.127 0.000 0.990 92 I CA -0.787 60.391 61.300 -0.204 0.000 1.168 92 I CB 1.386 39.126 38.000 -0.434 0.000 1.343 92 I HN 0.644 nan 8.210 nan 0.000 0.482 93 A N 5.751 128.551 122.820 -0.034 0.000 2.374 93 A HA 0.696 5.016 4.320 0.000 0.000 0.317 93 A C -0.976 176.726 177.584 0.195 0.000 1.094 93 A CA -0.733 51.332 52.037 0.045 0.000 0.765 93 A CB 1.404 20.419 19.000 0.026 0.000 1.268 93 A HN 0.893 nan 8.150 nan 0.000 0.438 94 L N 2.490 123.829 121.223 0.193 0.000 2.295 94 L HA 0.622 4.962 4.340 0.000 0.000 0.285 94 L C -1.549 175.341 176.870 0.033 0.000 1.035 94 L CA -0.881 54.081 54.840 0.203 0.000 0.806 94 L CB 1.142 43.313 42.059 0.186 0.000 1.214 94 L HN 0.698 nan 8.230 nan 0.000 0.426 95 L N 3.031 124.267 121.223 0.022 0.000 2.362 95 L HA 0.461 4.801 4.340 0.000 0.000 0.271 95 L C -0.741 176.190 176.870 0.103 0.000 1.002 95 L CA -0.723 54.080 54.840 -0.062 0.000 0.818 95 L CB 1.297 43.208 42.059 -0.246 0.000 1.298 95 L HN 0.338 nan 8.230 nan 0.000 0.420 96 H N 1.705 120.688 119.070 -0.145 0.000 2.746 96 H HA 0.376 4.932 4.556 0.000 0.000 0.269 96 H C -0.985 174.288 175.328 -0.092 0.000 1.248 96 H CA -0.904 55.102 56.048 -0.071 0.000 1.258 96 H CB -0.215 29.520 29.762 -0.045 0.000 1.441 96 H HN 0.433 nan 8.280 nan 0.000 0.508 97 Y N 1.148 121.490 120.300 0.070 0.000 2.511 97 Y HA -0.111 4.439 4.550 0.000 0.000 0.332 97 Y C 1.776 177.691 175.900 0.025 0.000 1.177 97 Y CA -0.020 58.100 58.100 0.035 0.000 1.422 97 Y CB 0.724 39.188 38.460 0.006 0.000 1.271 97 Y HN 0.344 nan 8.280 nan 0.000 0.550 98 V N 1.981 121.988 119.914 0.155 0.000 2.546 98 V HA -0.329 3.791 4.120 0.000 0.000 0.254 98 V C 2.050 178.195 176.094 0.086 0.000 1.076 98 V CA 2.092 64.449 62.300 0.095 0.000 1.087 98 V CB -0.441 31.428 31.823 0.077 0.000 0.674 98 V HN 0.900 nan 8.190 nan 0.000 0.470 99 D N 0.420 120.891 120.400 0.119 0.000 2.108 99 D HA -0.116 4.524 4.640 0.000 0.000 0.190 99 D C 1.779 178.100 176.300 0.036 0.000 0.995 99 D CA 2.533 56.571 54.000 0.064 0.000 0.834 99 D CB 0.006 40.832 40.800 0.044 0.000 0.967 99 D HN 0.509 nan 8.370 nan 0.000 0.446 100 G N 0.194 109.023 108.800 0.047 0.000 3.302 100 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 100 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 100 G C 0.148 175.037 174.900 -0.019 0.000 1.008 100 G CA 0.281 45.378 45.100 -0.005 0.000 0.852 100 G HN 0.477 nan 8.290 nan 0.000 0.485 101 E N 1.293 121.498 120.200 0.007 0.000 2.383 101 E HA 0.485 4.835 4.350 0.000 0.000 0.264 101 E C -0.386 176.262 176.600 0.080 0.000 1.050 101 E CA -0.067 56.328 56.400 -0.009 0.000 0.896 101 E CB 0.459 30.115 29.700 -0.074 0.000 0.982 101 E HN 0.230 nan 8.360 nan 0.000 0.424 102 K N 3.550 123.960 120.400 0.017 0.000 2.221 102 K HA 0.490 4.810 4.320 0.000 0.000 0.258 102 K C -0.339 176.263 176.600 0.002 0.000 0.944 102 K CA -0.698 55.611 56.287 0.037 0.000 0.823 102 K CB 1.808 34.266 32.500 -0.070 0.000 1.113 102 K HN 0.430 nan 8.250 nan 0.000 0.431 103 R N 1.404 121.940 120.500 0.060 0.000 2.817 103 R HA 0.373 4.713 4.340 0.000 0.000 0.268 103 R C -1.114 175.172 176.300 -0.023 0.000 1.027 103 R CA -0.908 55.194 56.100 0.003 0.000 0.928 103 R CB 1.512 31.914 30.300 0.170 0.000 1.228 103 R HN 0.559 nan 8.270 nan 0.000 0.469 104 Y N 0.738 121.040 120.300 0.004 0.000 2.335 104 Y HA 0.459 5.009 4.550 0.000 0.000 0.338 104 Y C -0.251 175.618 175.900 -0.053 0.000 0.977 104 Y CA -1.096 56.978 58.100 -0.044 0.000 1.114 104 Y CB 1.940 40.337 38.460 -0.106 0.000 1.182 104 Y HN 0.345 nan 8.280 nan 0.000 0.463 105 I N 5.426 126.099 120.570 0.172 0.000 2.608 105 I HA 0.379 4.549 4.170 0.000 0.000 0.295 105 I C -0.770 175.385 176.117 0.064 0.000 1.049 105 I CA -1.127 60.237 61.300 0.107 0.000 1.063 105 I CB 1.527 39.600 38.000 0.121 0.000 1.248 105 I HN 0.595 nan 8.210 nan 0.000 0.424 106 I N 7.729 128.357 120.570 0.096 0.000 2.581 106 I HA 0.332 4.502 4.170 0.000 0.000 0.285 106 I C 0.214 176.352 176.117 0.035 0.000 1.129 106 I CA -0.111 61.222 61.300 0.055 0.000 1.397 106 I CB 0.323 38.414 38.000 0.152 0.000 1.399 106 I HN 0.825 nan 8.210 nan 0.000 0.537 107 A N 9.990 132.795 122.820 -0.025 0.000 2.491 107 A HA 0.437 4.757 4.320 0.000 0.000 0.261 107 A C -2.297 175.234 177.584 -0.087 0.000 1.101 107 A CA -0.942 51.077 52.037 -0.030 0.000 0.772 107 A CB -0.410 18.571 19.000 -0.033 0.000 1.043 107 A HN 0.695 nan 8.150 nan 0.000 0.501 108 P HA 0.278 nan 4.420 nan 0.000 0.284 108 P C -0.673 176.590 177.300 -0.062 0.000 1.287 108 P CA -0.598 62.407 63.100 -0.158 0.000 0.824 108 P CB 0.764 32.417 31.700 -0.079 0.000 1.180 109 D N -1.324 119.043 120.400 -0.055 0.000 2.423 109 D HA 0.287 4.927 4.640 0.000 0.000 0.238 109 D C 1.630 177.933 176.300 0.004 0.000 1.142 109 D CA 2.138 56.127 54.000 -0.018 0.000 0.884 109 D CB -0.204 40.590 40.800 -0.010 0.000 1.199 109 D HN 0.692 nan 8.370 nan 0.000 0.438 110 G N 2.705 111.509 108.800 0.007 0.000 2.480 110 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 110 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 110 G C 0.513 175.420 174.900 0.012 0.000 1.073 110 G CA 0.270 45.377 45.100 0.012 0.000 0.643 110 G HN 0.577 nan 8.290 nan 0.000 0.525 111 L N 1.616 122.847 121.223 0.014 0.000 2.628 111 L HA 0.270 4.610 4.340 0.000 0.000 0.274 111 L C 0.426 177.299 176.870 0.004 0.000 1.209 111 L CA 1.493 56.341 54.840 0.013 0.000 0.930 111 L CB 0.081 42.151 42.059 0.018 0.000 1.183 111 L HN 0.620 nan 8.230 nan 0.000 0.492 112 Q N 2.543 122.343 119.800 0.000 0.000 2.433 112 Q HA 0.456 4.796 4.340 0.000 0.000 0.279 112 Q C -0.774 175.216 176.000 -0.016 0.000 1.105 112 Q CA -0.918 54.882 55.803 -0.005 0.000 0.815 112 Q CB 2.678 31.415 28.738 -0.001 0.000 1.403 112 Q HN 0.459 nan 8.270 nan 0.000 0.435 113 V N 1.178 121.079 119.914 -0.021 0.000 2.655 113 V HA 0.315 4.435 4.120 0.000 0.000 0.300 113 V C 1.182 177.255 176.094 -0.035 0.000 1.044 113 V CA 1.599 63.877 62.300 -0.037 0.000 1.095 113 V CB 0.457 32.256 31.823 -0.039 0.000 0.952 113 V HN 1.099 nan 8.190 nan 0.000 0.485 114 G N 3.174 111.945 108.800 -0.047 0.000 2.184 114 G HA2 -0.170 3.790 3.960 0.000 0.000 0.206 114 G HA3 -0.170 3.790 3.960 0.000 0.000 0.206 114 G C 0.089 174.971 174.900 -0.029 0.000 0.995 114 G CA 0.043 45.122 45.100 -0.036 0.000 0.651 114 G HN 0.617 nan 8.290 nan 0.000 0.511 115 Q N -0.402 119.379 119.800 -0.032 0.000 2.185 115 Q HA 0.670 5.010 4.340 0.000 0.000 0.225 115 Q C -0.014 175.966 176.000 -0.035 0.000 0.983 115 Q CA -0.379 55.410 55.803 -0.024 0.000 0.950 115 Q CB 1.001 29.730 28.738 -0.016 0.000 1.176 115 Q HN 0.356 nan 8.270 nan 0.000 0.510 116 Q N 0.962 120.746 119.800 -0.026 0.000 2.263 116 Q HA 0.485 4.825 4.340 0.000 0.000 0.266 116 Q C -1.954 174.033 176.000 -0.022 0.000 1.002 116 Q CA -0.411 55.371 55.803 -0.035 0.000 0.790 116 Q CB 2.060 30.785 28.738 -0.022 0.000 1.272 116 Q HN 0.507 nan 8.270 nan 0.000 0.435 117 V N 3.663 123.554 119.914 -0.038 0.000 2.975 117 V HA 0.937 5.057 4.120 0.000 0.000 0.318 117 V C -1.363 174.736 176.094 0.009 0.000 1.077 117 V CA -0.241 62.055 62.300 -0.007 0.000 1.000 117 V CB 1.951 33.774 31.823 -0.001 0.000 1.066 117 V HN 0.674 nan 8.190 nan 0.000 0.452 118 V N 3.200 123.147 119.914 0.055 0.000 3.242 118 V HA 0.935 5.055 4.120 0.000 0.000 0.298 118 V C -0.201 175.969 176.094 0.126 0.000 1.352 118 V CA 0.074 62.433 62.300 0.098 0.000 1.052 118 V CB 1.892 33.764 31.823 0.081 0.000 1.101 118 V HN 1.643 nan 8.190 nan 0.000 0.446 119 A N 2.044 124.960 122.820 0.160 0.000 2.624 119 A HA 1.065 5.385 4.320 0.000 0.000 0.267 119 A C 0.493 178.194 177.584 0.195 0.000 1.282 119 A CA -0.161 52.004 52.037 0.213 0.000 0.934 119 A CB 0.782 19.910 19.000 0.214 0.000 1.510 119 A HN 2.852 nan 8.150 nan 0.000 0.477 120 G N -2.304 106.682 108.800 0.310 0.000 2.663 120 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 120 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 120 G C -2.399 172.504 174.900 0.005 0.000 1.246 120 G CA -0.209 45.001 45.100 0.183 0.000 0.795 120 G HN 0.488 nan 8.290 nan 0.000 0.627 121 P HA 0.050 nan 4.420 nan 0.000 0.230 121 P C 1.193 178.345 177.300 -0.247 0.000 1.158 121 P CA 1.717 64.487 63.100 -0.550 0.000 0.769 121 P CB -0.007 31.168 31.700 -0.874 0.000 0.807 122 D N -0.487 119.856 120.400 -0.094 0.000 2.183 122 D HA 0.043 4.683 4.640 0.000 0.000 0.205 122 D C 0.731 177.037 176.300 0.010 0.000 0.962 122 D CA -0.046 53.945 54.000 -0.015 0.000 0.849 122 D CB -1.183 39.620 40.800 0.005 0.000 0.978 122 D HN -0.025 nan 8.370 nan 0.000 0.488 123 A N 2.137 124.964 122.820 0.012 0.000 2.602 123 A HA 0.051 4.371 4.320 0.000 0.000 0.257 123 A C -1.885 175.718 177.584 0.032 0.000 0.973 123 A CA -0.406 51.650 52.037 0.031 0.000 0.862 123 A CB -0.476 18.549 19.000 0.042 0.000 0.855 123 A HN 0.288 nan 8.150 nan 0.000 0.492 124 P HA 0.096 nan 4.420 nan 0.000 0.276 124 P C -0.129 177.191 177.300 0.033 0.000 1.253 124 P CA -0.294 62.826 63.100 0.034 0.000 0.766 124 P CB 0.541 32.259 31.700 0.030 0.000 0.845 125 I N 4.875 125.465 120.570 0.034 0.000 3.051 125 I HA -0.104 4.066 4.170 0.000 0.000 0.290 125 I C 1.099 177.234 176.117 0.030 0.000 1.166 125 I CA 1.340 62.659 61.300 0.032 0.000 1.479 125 I CB -1.818 36.202 38.000 0.033 0.000 1.505 125 I HN 0.579 nan 8.210 nan 0.000 0.654 126 Q N 3.860 123.679 119.800 0.032 0.000 2.598 126 Q HA 0.238 4.578 4.340 0.000 0.000 0.237 126 Q C -1.004 175.021 176.000 0.041 0.000 0.914 126 Q CA -0.823 55.000 55.803 0.033 0.000 1.065 126 Q CB 0.850 29.605 28.738 0.029 0.000 1.586 126 Q HN 0.001 nan 8.270 nan 0.000 0.484 127 V N 2.894 122.838 119.914 0.050 0.000 3.182 127 V HA -0.162 3.958 4.120 0.000 0.000 0.271 127 V C 1.491 177.627 176.094 0.071 0.000 1.563 127 V CA 2.646 64.988 62.300 0.071 0.000 1.521 127 V CB -0.604 31.258 31.823 0.065 0.000 0.820 127 V HN 1.249 nan 8.190 nan 0.000 0.434 128 G N 4.269 113.129 108.800 0.099 0.000 4.024 128 G HA2 -0.231 3.729 3.960 0.000 0.000 0.206 128 G HA3 -0.231 3.729 3.960 0.000 0.000 0.206 128 G C 0.225 175.165 174.900 0.067 0.000 1.608 128 G CA 0.034 45.187 45.100 0.088 0.000 1.221 128 G HN 0.775 nan 8.290 nan 0.000 0.623 129 N N 2.162 120.894 118.700 0.054 0.000 2.206 129 N HA 0.406 5.146 4.740 0.000 0.000 0.226 129 N C 0.262 175.805 175.510 0.054 0.000 1.272 129 N CA 1.353 54.437 53.050 0.057 0.000 0.863 129 N CB 0.436 38.952 38.487 0.048 0.000 1.092 129 N HN 1.480 nan 8.380 nan 0.000 0.440 130 A N 0.623 123.498 122.820 0.093 0.000 2.422 130 A HA 0.725 5.045 4.320 0.000 0.000 0.302 130 A C -1.273 176.375 177.584 0.106 0.000 1.041 130 A CA -0.547 51.561 52.037 0.118 0.000 0.708 130 A CB 0.949 20.079 19.000 0.218 0.000 1.257 130 A HN 0.381 nan 8.150 nan 0.000 0.414 131 L N 0.184 121.309 121.223 -0.165 0.000 2.600 131 L HA 0.667 5.007 4.340 0.000 0.000 0.257 131 L C -2.941 173.391 176.870 -0.898 0.000 1.048 131 L CA -2.123 52.350 54.840 -0.613 0.000 0.869 131 L CB 0.740 42.640 42.059 -0.264 0.000 1.482 131 L HN 0.295 nan 8.230 nan 0.000 0.408 132 P HA 0.313 nan 4.420 nan 0.000 0.276 132 P C 1.002 178.273 177.300 -0.048 0.000 1.230 132 P CA -0.276 62.568 63.100 -0.426 0.000 0.776 132 P CB 0.602 32.219 31.700 -0.138 0.000 0.888 133 L N 3.200 124.420 121.223 -0.004 0.000 2.030 133 L HA -0.321 4.019 4.340 0.000 0.000 0.222 133 L C 2.407 179.316 176.870 0.065 0.000 1.082 133 L CA 2.083 56.942 54.840 0.032 0.000 0.785 133 L CB -0.933 41.150 42.059 0.039 0.000 0.895 133 L HN 0.500 nan 8.230 nan 0.000 0.439 134 R N -0.751 119.805 120.500 0.093 0.000 2.388 134 R HA -0.183 4.157 4.340 0.000 0.000 0.233 134 R C 1.223 177.411 176.300 -0.188 0.000 1.156 134 R CA 1.595 57.679 56.100 -0.026 0.000 1.036 134 R CB -0.613 29.658 30.300 -0.048 0.000 0.847 134 R HN 0.302 nan 8.270 nan 0.000 0.483 135 F N -0.097 119.818 119.950 -0.058 0.000 2.706 135 F HA 0.359 4.886 4.527 0.000 0.000 0.313 135 F C 0.201 175.974 175.800 -0.045 0.000 1.096 135 F CA -0.961 57.009 58.000 -0.050 0.000 1.219 135 F CB 0.531 39.493 39.000 -0.063 0.000 1.051 135 F HN -0.141 nan 8.300 nan 0.000 0.568 136 I N 2.684 123.312 120.570 0.096 0.000 2.337 136 I HA 0.240 4.410 4.170 0.000 0.000 0.291 136 I C -2.110 174.018 176.117 0.019 0.000 1.046 136 I CA -2.610 58.717 61.300 0.046 0.000 1.324 136 I CB 0.071 38.085 38.000 0.023 0.000 1.409 136 I HN -0.191 nan 8.210 nan 0.000 0.494 137 P HA -0.098 nan 4.420 nan 0.000 0.259 137 P C -0.239 177.063 177.300 0.002 0.000 1.163 137 P CA -0.013 63.091 63.100 0.006 0.000 0.760 137 P CB 0.237 31.944 31.700 0.012 0.000 0.762 138 V N 4.384 124.295 119.914 -0.005 0.000 2.557 138 V HA 0.238 4.358 4.120 0.000 0.000 0.301 138 V C 1.387 177.482 176.094 0.002 0.000 1.026 138 V CA 2.039 64.337 62.300 -0.004 0.000 1.137 138 V CB -0.598 31.220 31.823 -0.009 0.000 0.917 138 V HN 0.994 nan 8.190 nan 0.000 0.484 139 G N 3.591 112.394 108.800 0.005 0.000 2.184 139 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 139 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 139 G C 0.242 175.149 174.900 0.012 0.000 0.995 139 G CA 0.235 45.340 45.100 0.008 0.000 0.651 139 G HN 1.623 nan 8.290 nan 0.000 0.511 140 T N -0.216 114.346 114.554 0.014 0.000 2.856 140 T HA 0.671 5.021 4.350 0.000 0.000 0.292 140 T C 0.805 175.519 174.700 0.023 0.000 0.980 140 T CA -0.078 62.034 62.100 0.019 0.000 1.091 140 T CB 2.130 71.010 68.868 0.019 0.000 0.936 140 T HN 1.678 nan 8.240 nan 0.000 0.503 141 V N 1.567 121.499 119.914 0.031 0.000 3.003 141 V HA 0.814 4.934 4.120 0.000 0.000 0.305 141 V C 0.202 176.326 176.094 0.050 0.000 1.078 141 V CA -0.600 61.724 62.300 0.040 0.000 1.083 141 V CB 0.984 32.835 31.823 0.047 0.000 1.039 141 V HN 1.000 nan 8.190 nan 0.000 0.481 142 V N 3.639 123.588 119.914 0.058 0.000 3.225 142 V HA 0.649 4.769 4.120 0.000 0.000 0.293 142 V C -1.010 175.135 176.094 0.084 0.000 1.405 142 V CA -0.112 62.215 62.300 0.044 0.000 1.038 142 V CB 2.225 34.040 31.823 -0.013 0.000 1.123 142 V HN 1.542 nan 8.190 nan 0.000 0.447 143 H N 2.564 121.647 119.070 0.021 0.000 3.043 143 H HA 0.769 5.325 4.556 0.000 0.000 0.302 143 H C 0.305 175.642 175.328 0.015 0.000 1.506 143 H CA -0.385 55.672 56.048 0.014 0.000 1.282 143 H CB 1.570 31.340 29.762 0.015 0.000 1.914 143 H HN 2.090 nan 8.280 nan 0.000 0.625 144 A N 0.381 123.269 122.820 0.112 0.000 2.415 144 A HA -0.115 4.205 4.320 0.000 0.000 0.292 144 A C -0.122 177.428 177.584 -0.056 0.000 1.452 144 A CA 0.878 52.921 52.037 0.011 0.000 0.750 144 A CB -2.511 16.540 19.000 0.085 0.000 1.099 144 A HN 0.461 nan 8.150 nan 0.000 0.391 145 V N 0.344 120.235 119.914 -0.037 0.000 2.863 145 V HA 0.399 4.519 4.120 0.000 0.000 0.307 145 V C 0.846 176.940 176.094 0.000 0.000 1.061 145 V CA -0.546 61.749 62.300 -0.009 0.000 1.024 145 V CB 1.648 33.469 31.823 -0.002 0.000 1.049 145 V HN 0.676 nan 8.190 nan 0.000 0.471 146 E N 0.613 120.847 120.200 0.056 0.000 2.250 146 E HA 0.297 4.647 4.350 0.000 0.000 0.269 146 E C 0.093 176.723 176.600 0.050 0.000 1.018 146 E CA -0.688 55.756 56.400 0.074 0.000 0.873 146 E CB 1.744 31.548 29.700 0.174 0.000 1.134 146 E HN 0.424 nan 8.360 nan 0.000 0.403 147 L N 1.055 122.300 121.223 0.037 0.000 2.316 147 L HA 0.146 4.487 4.340 0.000 0.000 0.207 147 L C 0.004 176.886 176.870 0.019 0.000 1.070 147 L CA 1.442 56.289 54.840 0.011 0.000 0.820 147 L CB 0.359 42.420 42.059 0.002 0.000 0.992 147 L HN 0.476 nan 8.230 nan 0.000 0.466 148 E N 0.187 120.417 120.200 0.051 0.000 2.340 148 E HA 0.336 4.686 4.350 0.000 0.000 0.273 148 E C -2.533 174.111 176.600 0.073 0.000 0.891 148 E CA -2.281 54.151 56.400 0.053 0.000 0.757 148 E CB 1.800 31.522 29.700 0.037 0.000 1.231 148 E HN -0.120 nan 8.360 nan 0.000 0.439 149 P HA -0.055 nan 4.420 nan 0.000 0.268 149 P C -0.380 176.896 177.300 -0.039 0.000 1.205 149 P CA 0.035 63.132 63.100 -0.005 0.000 0.771 149 P CB 0.564 32.185 31.700 -0.132 0.000 0.858 150 K N 0.946 121.299 120.400 -0.078 0.000 3.349 150 K HA -0.174 4.146 4.320 0.000 0.000 0.310 150 K C 0.925 177.692 176.600 0.277 0.000 1.267 150 K CA 1.204 57.443 56.287 -0.080 0.000 0.920 150 K CB -1.789 30.528 32.500 -0.306 0.000 1.240 150 K HN 0.631 nan 8.250 nan 0.000 0.453 151 K N 0.002 120.558 120.400 0.261 0.000 2.214 151 K HA 0.181 4.501 4.320 0.000 0.000 0.201 151 K C 1.113 177.835 176.600 0.204 0.000 1.049 151 K CA 1.004 57.401 56.287 0.184 0.000 0.978 151 K CB 0.642 33.207 32.500 0.108 0.000 0.842 151 K HN 0.346 nan 8.250 nan 0.000 0.474 152 G N 0.781 109.719 108.800 0.230 0.000 2.340 152 G HA2 0.216 4.176 3.960 0.000 0.000 0.527 152 G HA3 0.216 4.176 3.960 0.000 0.000 0.527 152 G C -1.373 173.549 174.900 0.035 0.000 1.381 152 G CA -0.580 44.590 45.100 0.116 0.000 1.001 152 G HN 0.281 nan 8.290 nan 0.000 0.626 153 A N -0.211 122.571 122.820 -0.063 0.000 2.386 153 A HA 0.781 5.101 4.320 0.000 0.000 0.248 153 A C 0.987 178.398 177.584 -0.288 0.000 1.082 153 A CA 1.189 53.117 52.037 -0.182 0.000 0.789 153 A CB 0.577 19.399 19.000 -0.297 0.000 1.025 153 A HN 1.083 nan 8.150 nan 0.000 0.490 154 K N -0.035 120.232 120.400 -0.222 0.000 2.706 154 K HA 0.145 4.465 4.320 0.000 0.000 0.179 154 K C -0.968 175.557 176.600 -0.126 0.000 1.768 154 K CA -0.219 55.958 56.287 -0.183 0.000 1.281 154 K CB -0.023 32.425 32.500 -0.088 0.000 1.819 154 K HN 0.458 nan 8.250 nan 0.000 0.602 155 L N 1.320 122.492 121.223 -0.085 0.000 2.325 155 L HA 0.549 4.889 4.340 0.000 0.000 0.279 155 L C 0.131 176.988 176.870 -0.022 0.000 1.054 155 L CA -0.034 54.781 54.840 -0.042 0.000 0.804 155 L CB 1.187 43.233 42.059 -0.021 0.000 1.200 155 L HN 0.328 nan 8.230 nan 0.000 0.436 156 A N 2.919 125.740 122.820 0.002 0.000 2.546 156 A HA -0.185 4.135 4.320 0.000 0.000 0.295 156 A C 0.926 178.539 177.584 0.048 0.000 1.455 156 A CA 0.986 53.047 52.037 0.039 0.000 0.730 156 A CB -1.577 17.473 19.000 0.083 0.000 1.111 156 A HN 0.825 nan 8.150 nan 0.000 0.411 157 R N -0.626 119.877 120.500 0.005 0.000 2.531 157 R HA 0.480 4.820 4.340 0.000 0.000 0.316 157 R C 0.798 177.092 176.300 -0.009 0.000 0.955 157 R CA 0.421 56.523 56.100 0.005 0.000 1.120 157 R CB 0.635 30.908 30.300 -0.046 0.000 1.361 157 R HN 1.099 nan 8.270 nan 0.000 0.534 158 A N 1.584 124.395 122.820 -0.016 0.000 2.287 158 A HA 0.684 5.004 4.320 0.000 0.000 0.273 158 A C 0.215 177.763 177.584 -0.061 0.000 1.091 158 A CA -0.401 51.615 52.037 -0.036 0.000 0.817 158 A CB 0.369 19.366 19.000 -0.005 0.000 1.069 158 A HN 0.294 nan 8.150 nan 0.000 0.492 159 A N -0.212 122.542 122.820 -0.110 0.000 2.492 159 A HA 0.477 4.797 4.320 0.000 0.000 0.254 159 A C 1.532 179.096 177.584 -0.032 0.000 1.091 159 A CA 0.649 52.625 52.037 -0.103 0.000 0.768 159 A CB -1.024 17.870 19.000 -0.176 0.000 1.028 159 A HN 2.715 nan 8.150 nan 0.000 0.498 160 G N 2.196 110.971 108.800 -0.041 0.000 2.175 160 G HA2 -0.235 3.725 3.960 0.000 0.000 0.265 160 G HA3 -0.235 3.725 3.960 0.000 0.000 0.265 160 G C 0.592 175.489 174.900 -0.005 0.000 0.979 160 G CA 1.424 46.513 45.100 -0.017 0.000 0.663 160 G HN 2.027 nan 8.290 nan 0.000 0.533 161 T N -1.840 112.709 114.554 -0.008 0.000 2.881 161 T HA 0.845 5.195 4.350 0.000 0.000 0.278 161 T C 0.189 174.905 174.700 0.027 0.000 0.982 161 T CA 0.732 62.839 62.100 0.013 0.000 0.989 161 T CB 2.252 71.129 68.868 0.015 0.000 1.058 161 T HN 2.074 nan 8.240 nan 0.000 0.529 162 S N -0.783 114.941 115.700 0.040 0.000 2.688 162 S HA 0.642 5.112 4.470 0.000 0.000 0.266 162 S C -1.179 173.449 174.600 0.046 0.000 1.061 162 S CA -0.752 57.486 58.200 0.064 0.000 0.844 162 S CB 0.464 63.710 63.200 0.077 0.000 1.103 162 S HN 1.775 nan 8.310 nan 0.000 0.471 163 A N 0.304 123.152 122.820 0.048 0.000 2.430 163 A HA 0.907 5.227 4.320 0.000 0.000 0.300 163 A C -0.924 176.677 177.584 0.028 0.000 1.124 163 A CA -0.735 51.320 52.037 0.030 0.000 0.766 163 A CB 1.907 20.920 19.000 0.021 0.000 1.328 163 A HN 0.935 nan 8.150 nan 0.000 0.424 164 Q N 0.910 120.722 119.800 0.019 0.000 2.356 164 Q HA 0.459 4.799 4.340 0.000 0.000 0.270 164 Q C -1.310 174.697 176.000 0.011 0.000 1.058 164 Q CA -0.806 55.007 55.803 0.017 0.000 0.802 164 Q CB 1.335 30.083 28.738 0.017 0.000 1.303 164 Q HN 0.657 nan 8.270 nan 0.000 0.444 165 I N 3.913 124.489 120.570 0.009 0.000 2.587 165 I HA -0.089 4.081 4.170 0.000 0.000 0.284 165 I C 0.826 176.945 176.117 0.004 0.000 1.134 165 I CA 0.809 62.111 61.300 0.005 0.000 1.410 165 I CB 1.122 39.124 38.000 0.004 0.000 1.392 165 I HN 0.851 nan 8.210 nan 0.000 0.545 166 Q N 5.188 124.989 119.800 0.002 0.000 2.159 166 Q HA 0.303 4.643 4.340 0.000 0.000 0.194 166 Q C 0.619 176.619 176.000 -0.000 0.000 0.968 166 Q CA 0.983 56.787 55.803 0.002 0.000 0.837 166 Q CB 0.521 29.261 28.738 0.002 0.000 0.920 166 Q HN 0.875 nan 8.270 nan 0.000 0.485 167 G N -1.092 107.707 108.800 -0.001 0.000 2.606 167 G HA2 0.579 4.539 3.960 0.000 0.000 0.300 167 G HA3 0.579 4.539 3.960 0.000 0.000 0.300 167 G C -1.500 173.397 174.900 -0.004 0.000 1.360 167 G CA -0.940 44.157 45.100 -0.004 0.000 0.783 167 G HN 0.016 nan 8.290 nan 0.000 0.484 168 R N -0.187 120.308 120.500 -0.008 0.000 2.732 168 R HA 0.643 4.983 4.340 0.000 0.000 0.278 168 R C -1.138 175.161 176.300 -0.001 0.000 0.976 168 R CA -0.731 55.362 56.100 -0.011 0.000 0.963 168 R CB 2.329 32.609 30.300 -0.032 0.000 1.150 168 R HN 0.521 nan 8.270 nan 0.000 0.478 169 E N 1.002 121.207 120.200 0.009 0.000 2.649 169 E HA 0.195 4.545 4.350 0.000 0.000 0.310 169 E C -0.199 176.398 176.600 -0.005 0.000 1.036 169 E CA -0.157 56.253 56.400 0.017 0.000 0.772 169 E CB 1.652 31.387 29.700 0.057 0.000 1.513 169 E HN 0.922 nan 8.360 nan 0.000 0.384 170 G N 3.504 112.276 108.800 -0.045 0.000 2.596 170 G HA2 -0.423 3.537 3.960 0.000 0.000 0.295 170 G HA3 -0.423 3.537 3.960 0.000 0.000 0.295 170 G C 0.545 175.349 174.900 -0.159 0.000 1.240 170 G CA 0.721 45.764 45.100 -0.094 0.000 0.985 170 G HN 0.601 nan 8.290 nan 0.000 0.555 171 D N -0.397 119.829 120.400 -0.290 0.000 2.309 171 D HA 0.123 4.763 4.640 0.000 0.000 0.212 171 D C 0.717 176.676 176.300 -0.567 0.000 0.968 171 D CA 1.139 54.851 54.000 -0.481 0.000 0.882 171 D CB -0.007 40.369 40.800 -0.707 0.000 0.918 171 D HN 0.276 nan 8.370 nan 0.000 0.503 172 Y N -0.180 119.938 120.300 -0.304 0.000 2.387 172 Y HA 0.473 5.023 4.550 0.000 0.000 0.330 172 Y C 0.215 176.030 175.900 -0.141 0.000 1.133 172 Y CA -1.795 56.154 58.100 -0.252 0.000 1.152 172 Y CB 1.112 39.456 38.460 -0.192 0.000 1.215 172 Y HN -0.335 nan 8.280 nan 0.000 0.466 173 V N 5.013 124.980 119.914 0.088 0.000 2.628 173 V HA 0.551 4.671 4.120 0.000 0.000 0.306 173 V C -0.616 175.476 176.094 -0.005 0.000 1.045 173 V CA -0.920 61.394 62.300 0.024 0.000 0.905 173 V CB 1.479 33.311 31.823 0.015 0.000 0.997 173 V HN 0.646 nan 8.190 nan 0.000 0.436 174 I N 7.135 127.702 120.570 -0.004 0.000 2.325 174 I HA 0.363 4.533 4.170 0.000 0.000 0.291 174 I C -0.174 175.936 176.117 -0.011 0.000 1.019 174 I CA -0.100 61.192 61.300 -0.013 0.000 1.302 174 I CB 1.117 39.116 38.000 -0.001 0.000 1.401 174 I HN 0.409 nan 8.210 nan 0.000 0.485 175 L N 6.315 127.527 121.223 -0.018 0.000 2.313 175 L HA 0.591 4.931 4.340 0.000 0.000 0.268 175 L C 0.020 176.888 176.870 -0.004 0.000 1.010 175 L CA -0.944 53.890 54.840 -0.010 0.000 0.814 175 L CB 1.998 44.049 42.059 -0.014 0.000 1.304 175 L HN 0.540 nan 8.230 nan 0.000 0.441 176 R N 2.095 122.596 120.500 0.002 0.000 2.415 176 R HA 0.436 4.776 4.340 0.000 0.000 0.292 176 R C -0.974 175.331 176.300 0.009 0.000 1.295 176 R CA -0.535 55.569 56.100 0.005 0.000 1.137 176 R CB 0.461 30.766 30.300 0.008 0.000 1.135 176 R HN 0.509 nan 8.270 nan 0.000 0.560 177 L N 4.551 125.778 121.223 0.007 0.000 2.499 177 L HA 0.126 4.466 4.340 0.000 0.000 0.281 177 L C -1.264 175.614 176.870 0.014 0.000 1.234 177 L CA -1.502 53.343 54.840 0.010 0.000 0.839 177 L CB 0.197 42.260 42.059 0.006 0.000 1.104 177 L HN 0.359 nan 8.230 nan 0.000 0.500 178 P HA -0.172 nan 4.420 nan 0.000 0.218 178 P C 0.752 178.063 177.300 0.018 0.000 1.147 178 P CA 1.289 64.401 63.100 0.019 0.000 0.827 178 P CB 0.170 31.882 31.700 0.021 0.000 0.778 179 S N -1.792 113.918 115.700 0.016 0.000 2.618 179 S HA 0.359 4.829 4.470 0.000 0.000 0.242 179 S C 1.622 176.230 174.600 0.014 0.000 0.972 179 S CA 0.359 58.569 58.200 0.016 0.000 1.004 179 S CB -0.721 62.489 63.200 0.017 0.000 0.778 179 S HN 0.336 nan 8.310 nan 0.000 0.459 180 G N 2.113 110.921 108.800 0.013 0.000 2.412 180 G HA2 -0.360 3.600 3.960 0.000 0.000 0.252 180 G HA3 -0.360 3.600 3.960 0.000 0.000 0.252 180 G C 0.096 175.002 174.900 0.010 0.000 1.038 180 G CA 0.530 45.637 45.100 0.011 0.000 0.628 180 G HN 0.590 nan 8.290 nan 0.000 0.531 181 E N 0.591 120.797 120.200 0.010 0.000 2.481 181 E HA 0.305 4.655 4.350 0.000 0.000 0.263 181 E C 0.211 176.815 176.600 0.007 0.000 0.992 181 E CA -0.100 56.305 56.400 0.009 0.000 0.938 181 E CB 0.062 29.767 29.700 0.009 0.000 0.933 181 E HN 0.403 nan 8.360 nan 0.000 0.453 182 L N 4.759 125.985 121.223 0.007 0.000 2.296 182 L HA 0.500 4.840 4.340 0.000 0.000 0.286 182 L C 0.074 176.946 176.870 0.004 0.000 1.023 182 L CA -0.502 54.341 54.840 0.005 0.000 0.812 182 L CB 1.484 43.547 42.059 0.006 0.000 1.223 182 L HN 0.543 nan 8.230 nan 0.000 0.421 183 R N 2.523 123.019 120.500 -0.006 0.000 2.725 183 R HA 0.414 4.754 4.340 0.000 0.000 0.277 183 R C -1.247 175.018 176.300 -0.058 0.000 0.987 183 R CA -0.741 55.349 56.100 -0.016 0.000 0.901 183 R CB 1.900 32.187 30.300 -0.021 0.000 1.207 183 R HN 0.396 nan 8.270 nan 0.000 0.463 184 K N 2.170 122.513 120.400 -0.094 0.000 2.234 184 K HA 0.455 4.775 4.320 0.000 0.000 0.282 184 K C -0.987 175.305 176.600 -0.514 0.000 1.039 184 K CA -0.599 55.540 56.287 -0.248 0.000 0.928 184 K CB 1.752 34.120 32.500 -0.219 0.000 1.039 184 K HN 0.233 nan 8.250 nan 0.000 0.470 185 V N 1.829 121.475 119.914 -0.446 0.000 2.925 185 V HA 0.118 4.238 4.120 0.000 0.000 0.311 185 V C -0.553 175.499 176.094 -0.070 0.000 1.104 185 V CA -1.054 61.033 62.300 -0.356 0.000 0.954 185 V CB 1.746 33.494 31.823 -0.124 0.000 1.022 185 V HN 0.787 nan 8.190 nan 0.000 0.427 186 H N 1.631 120.761 119.070 0.101 0.000 2.928 186 H HA 0.263 4.819 4.556 0.000 0.000 0.338 186 H C 1.355 176.788 175.328 0.175 0.000 1.047 186 H CA 1.256 57.533 56.048 0.381 0.000 1.435 186 H CB 1.564 31.478 29.762 0.254 0.000 1.428 186 H HN 0.845 nan 8.280 nan 0.000 0.590 187 G N 3.354 112.260 108.800 0.178 0.000 2.432 187 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 187 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 187 G C 1.314 176.369 174.900 0.258 0.000 1.135 187 G CA 0.306 45.505 45.100 0.164 0.000 0.767 187 G HN 0.616 nan 8.290 nan 0.000 0.550 188 E N -0.137 120.315 120.200 0.421 0.000 2.401 188 E HA -0.039 4.311 4.350 0.000 0.000 0.199 188 E C 1.042 177.767 176.600 0.208 0.000 1.023 188 E CA -0.041 56.508 56.400 0.249 0.000 0.859 188 E CB -0.472 29.280 29.700 0.086 0.000 0.780 188 E HN 0.323 nan 8.360 nan 0.000 0.523 189 C N 1.679 121.109 119.300 0.218 0.000 2.653 189 C HA 0.075 4.535 4.460 0.000 0.000 0.421 189 C C 0.732 175.867 174.990 0.241 0.000 1.334 189 C CA -0.677 58.477 59.018 0.228 0.000 1.885 189 C CB -1.264 26.580 27.740 0.173 0.000 2.645 189 C HN 0.157 nan 8.230 nan 0.000 0.601 190 Y N 1.239 121.657 120.300 0.198 0.000 2.301 190 Y HA 0.519 5.069 4.550 0.000 0.000 0.325 190 Y C 0.566 176.529 175.900 0.106 0.000 1.203 190 Y CA 0.396 58.603 58.100 0.178 0.000 1.255 190 Y CB 0.827 39.458 38.460 0.285 0.000 1.232 190 Y HN 0.858 nan 8.280 nan 0.000 0.501 191 A N 1.445 124.325 122.820 0.101 0.000 2.574 191 A HA 0.562 4.882 4.320 0.000 0.000 0.297 191 A C -0.989 176.572 177.584 -0.038 0.000 1.062 191 A CA -0.625 51.425 52.037 0.022 0.000 0.686 191 A CB 1.352 20.346 19.000 -0.010 0.000 1.285 191 A HN 0.573 nan 8.150 nan 0.000 0.403 192 T N 0.628 115.087 114.554 -0.158 0.000 2.771 192 T HA 0.500 4.850 4.350 0.000 0.000 0.281 192 T C 0.037 174.530 174.700 -0.344 0.000 0.982 192 T CA -0.204 61.761 62.100 -0.225 0.000 0.978 192 T CB 0.655 69.390 68.868 -0.221 0.000 0.930 192 T HN 1.851 nan 8.240 nan 0.000 0.447 193 V N 5.612 125.453 119.914 -0.121 0.000 2.843 193 V HA 0.468 4.588 4.120 0.000 0.000 0.305 193 V C 1.027 177.169 176.094 0.079 0.000 1.120 193 V CA 2.036 64.322 62.300 -0.024 0.000 1.254 193 V CB -0.473 31.359 31.823 0.016 0.000 0.901 193 V HN 1.735 nan 8.190 nan 0.000 0.503 194 G N 3.659 112.540 108.800 0.135 0.000 2.661 194 G HA2 0.386 4.346 3.960 0.000 0.000 0.685 194 G HA3 0.386 4.346 3.960 0.000 0.000 0.685 194 G C -0.353 174.746 174.900 0.332 0.000 1.298 194 G CA -0.293 44.930 45.100 0.206 0.000 0.855 194 G HN 2.144 nan 8.290 nan 0.000 0.560 195 A N -0.942 121.967 122.820 0.149 0.000 2.282 195 A HA 0.792 5.112 4.320 0.000 0.000 0.319 195 A C 1.552 179.034 177.584 -0.171 0.000 1.121 195 A CA 0.383 52.452 52.037 0.053 0.000 0.836 195 A CB 1.479 20.494 19.000 0.025 0.000 1.146 195 A HN 1.890 nan 8.150 nan 0.000 0.494 196 V N 1.378 121.157 119.914 -0.226 0.000 2.828 196 V HA 0.041 4.161 4.120 0.000 0.000 0.260 196 V C 1.531 177.494 176.094 -0.218 0.000 1.101 196 V CA 1.437 63.525 62.300 -0.352 0.000 1.123 196 V CB -2.246 29.468 31.823 -0.183 0.000 0.704 196 V HN 1.911 nan 8.190 nan 0.000 0.493 197 G N 0.756 109.484 108.800 -0.120 0.000 2.880 197 G HA2 -0.310 3.650 3.960 0.000 0.000 0.686 197 G HA3 -0.310 3.650 3.960 0.000 0.000 0.686 197 G C 0.166 175.038 174.900 -0.047 0.000 1.505 197 G CA 0.384 45.443 45.100 -0.070 0.000 1.057 197 G HN 1.023 nan 8.290 nan 0.000 0.599 198 N N -1.105 117.589 118.700 -0.010 0.000 3.006 198 N HA -0.038 4.702 4.740 0.000 0.000 0.246 198 N C 1.469 177.007 175.510 0.047 0.000 1.128 198 N CA 1.095 54.158 53.050 0.022 0.000 0.697 198 N CB -1.305 37.190 38.487 0.013 0.000 1.057 198 N HN 2.034 nan 8.380 nan 0.000 0.557 199 A N 0.042 122.883 122.820 0.035 0.000 2.024 199 A HA -0.183 4.137 4.320 0.000 0.000 0.220 199 A C 1.727 179.351 177.584 0.066 0.000 1.164 199 A CA 1.770 53.834 52.037 0.046 0.000 0.643 199 A CB -0.208 18.808 19.000 0.027 0.000 0.806 199 A HN 0.658 nan 8.150 nan 0.000 0.451 200 D N -1.399 119.038 120.400 0.062 0.000 2.182 200 D HA -0.199 4.441 4.640 0.000 0.000 0.201 200 D C 1.545 177.891 176.300 0.076 0.000 0.986 200 D CA 1.563 55.594 54.000 0.052 0.000 0.847 200 D CB -0.238 40.584 40.800 0.036 0.000 0.942 200 D HN 0.729 nan 8.370 nan 0.000 0.467 201 H N 2.299 121.378 119.070 0.016 0.000 2.304 201 H HA -0.212 4.344 4.556 0.000 0.000 0.287 201 H C 1.084 176.422 175.328 0.018 0.000 1.112 201 H CA 2.394 58.457 56.048 0.025 0.000 1.200 201 H CB -0.152 29.626 29.762 0.026 0.000 1.349 201 H HN 0.135 nan 8.280 nan 0.000 0.477 202 K N -0.459 119.937 120.400 -0.007 0.000 3.025 202 K HA 0.039 4.359 4.320 0.000 0.000 0.260 202 K C 0.146 176.703 176.600 -0.071 0.000 1.023 202 K CA 0.570 56.808 56.287 -0.081 0.000 1.194 202 K CB 0.175 32.679 32.500 0.006 0.000 1.094 202 K HN 0.310 nan 8.250 nan 0.000 0.460 203 N N 0.848 119.498 118.700 -0.083 0.000 2.166 203 N HA 0.111 4.851 4.740 0.000 0.000 0.222 203 N C 0.274 175.745 175.510 -0.065 0.000 1.282 203 N CA -0.235 52.782 53.050 -0.056 0.000 0.890 203 N CB 0.477 38.947 38.487 -0.028 0.000 1.114 203 N HN 0.418 nan 8.380 nan 0.000 0.494 204 I N 0.192 120.706 120.570 -0.093 0.000 2.618 204 I HA 0.150 4.320 4.170 0.000 0.000 0.284 204 I C 0.043 176.112 176.117 -0.081 0.000 1.146 204 I CA -0.243 61.011 61.300 -0.077 0.000 1.425 204 I CB 0.490 38.438 38.000 -0.086 0.000 1.383 204 I HN -0.393 nan 8.210 nan 0.000 0.562 205 V N 7.824 127.704 119.914 -0.057 0.000 2.334 205 V HA 0.133 4.253 4.120 0.000 0.000 0.267 205 V C 1.119 177.170 176.094 -0.072 0.000 1.040 205 V CA -0.264 61.997 62.300 -0.065 0.000 0.866 205 V CB 0.941 32.737 31.823 -0.044 0.000 1.019 205 V HN 0.855 nan 8.190 nan 0.000 0.468 206 L N 4.210 125.380 121.223 -0.088 0.000 1.980 206 L HA -0.230 4.110 4.340 0.000 0.000 0.232 206 L C 1.929 178.717 176.870 -0.135 0.000 1.092 206 L CA 2.726 57.501 54.840 -0.109 0.000 0.808 206 L CB -0.408 41.583 42.059 -0.113 0.000 0.908 206 L HN 0.928 nan 8.230 nan 0.000 0.442 207 G N -1.688 107.044 108.800 -0.114 0.000 2.882 207 G HA2 -0.187 3.773 3.960 0.000 0.000 0.198 207 G HA3 -0.187 3.773 3.960 0.000 0.000 0.198 207 G C 0.114 174.956 174.900 -0.097 0.000 1.977 207 G CA 0.125 45.167 45.100 -0.096 0.000 1.541 207 G HN 0.434 nan 8.290 nan 0.000 0.567 208 K N 0.075 120.366 120.400 -0.183 0.000 2.401 208 K HA 0.910 5.230 4.320 0.000 0.000 0.255 208 K C 1.597 178.089 176.600 -0.180 0.000 1.062 208 K CA 0.131 56.320 56.287 -0.164 0.000 0.999 208 K CB 1.190 33.575 32.500 -0.192 0.000 1.415 208 K HN 0.755 nan 8.250 nan 0.000 0.576 209 A N 0.739 123.466 122.820 -0.155 0.000 1.874 209 A HA 0.141 4.461 4.320 0.000 0.000 0.214 209 A C 1.450 178.915 177.584 -0.199 0.000 1.189 209 A CA 1.333 53.291 52.037 -0.133 0.000 0.615 209 A CB -1.405 17.548 19.000 -0.079 0.000 0.830 209 A HN 0.731 nan 8.150 nan 0.000 0.443 210 G N -2.615 106.025 108.800 -0.266 0.000 2.466 210 G HA2 0.276 4.236 3.960 0.000 0.000 0.279 210 G HA3 0.276 4.236 3.960 0.000 0.000 0.279 210 G C 0.680 175.080 174.900 -0.835 0.000 1.410 210 G CA 0.778 45.605 45.100 -0.455 0.000 1.065 210 G HN 0.690 nan 8.290 nan 0.000 0.547 211 R N -2.836 116.593 120.500 -1.785 0.000 1.200 211 R HA -0.266 4.074 4.340 0.000 0.000 0.019 211 R C 2.344 178.401 176.300 -0.405 0.000 0.961 211 R CA 2.488 57.864 56.100 -1.207 0.000 1.980 211 R CB -1.770 28.038 30.300 -0.820 0.000 0.141 211 R HN 0.420 nan 8.270 nan 0.000 0.730 212 S N -0.106 115.416 115.700 -0.296 0.000 2.442 212 S HA -0.038 4.432 4.470 0.000 0.000 0.236 212 S C 1.417 175.999 174.600 -0.030 0.000 1.007 212 S CA 1.246 59.380 58.200 -0.109 0.000 0.965 212 S CB -0.144 62.999 63.200 -0.096 0.000 0.773 212 S HN 0.261 nan 8.310 nan 0.000 0.504 213 R N 0.296 120.757 120.500 -0.065 0.000 2.066 213 R HA 0.074 4.414 4.340 0.000 0.000 0.224 213 R C 1.670 178.121 176.300 0.251 0.000 1.122 213 R CA 0.723 56.875 56.100 0.087 0.000 0.974 213 R CB -1.029 29.332 30.300 0.102 0.000 0.871 213 R HN 0.483 nan 8.270 nan 0.000 0.435 214 W N 1.274 122.618 121.300 0.073 0.000 2.504 214 W HA -0.048 4.612 4.660 0.000 0.000 0.257 214 W C 1.307 177.890 176.519 0.108 0.000 1.225 214 W CA 0.408 57.811 57.345 0.097 0.000 1.205 214 W CB -0.824 28.685 29.460 0.082 0.000 1.137 214 W HN 0.047 nan 8.180 nan 0.000 0.612 215 L N -0.139 121.254 121.223 0.284 0.000 2.728 215 L HA 0.347 4.687 4.340 0.000 0.000 0.238 215 L C 1.561 178.531 176.870 0.167 0.000 1.143 215 L CA 0.423 55.387 54.840 0.207 0.000 0.937 215 L CB -0.554 41.596 42.059 0.150 0.000 1.225 215 L HN 0.072 nan 8.230 nan 0.000 0.507 216 G N 1.656 110.559 108.800 0.171 0.000 2.225 216 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 216 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 216 G C 0.063 175.039 174.900 0.127 0.000 1.060 216 G CA -0.178 45.007 45.100 0.142 0.000 0.833 216 G HN 0.418 nan 8.290 nan 0.000 0.498 217 R N 0.463 121.034 120.500 0.117 0.000 2.358 217 R HA 0.362 4.702 4.340 0.000 0.000 0.309 217 R C 0.475 176.837 176.300 0.104 0.000 1.026 217 R CA -0.961 55.206 56.100 0.113 0.000 0.909 217 R CB 1.209 31.561 30.300 0.087 0.000 1.153 217 R HN 0.158 nan 8.270 nan 0.000 0.515 218 R N 2.529 123.119 120.500 0.150 0.000 2.707 218 R HA 0.209 4.549 4.340 0.000 0.000 0.270 218 R C -1.993 174.366 176.300 0.098 0.000 1.083 218 R CA -1.797 54.395 56.100 0.154 0.000 1.182 218 R CB 0.053 30.491 30.300 0.230 0.000 1.084 218 R HN 0.396 nan 8.270 nan 0.000 0.528 219 P HA -0.032 nan 4.420 nan 0.000 0.264 219 P C -0.774 176.372 177.300 -0.257 0.000 1.193 219 P CA 0.480 63.554 63.100 -0.044 0.000 0.763 219 P CB 0.252 31.954 31.700 0.004 0.000 0.810 220 H N 2.306 121.026 119.070 -0.583 0.000 2.641 220 H HA 0.354 4.910 4.556 0.000 0.000 0.295 220 H C -0.208 174.784 175.328 -0.560 0.000 1.070 220 H CA -1.014 54.347 56.048 -1.144 0.000 1.257 220 H CB 0.815 30.015 29.762 -0.937 0.000 1.393 220 H HN 0.201 nan 8.280 nan 0.000 0.464 221 V N 6.354 126.195 119.914 -0.121 0.000 2.583 221 V HA 0.302 4.422 4.120 0.000 0.000 0.287 221 V C -0.014 176.135 176.094 0.091 0.000 1.051 221 V CA -0.461 61.858 62.300 0.030 0.000 1.010 221 V CB 0.686 32.555 31.823 0.076 0.000 0.988 221 V HN 0.833 nan 8.190 nan 0.000 0.478 222 R N 4.567 125.047 120.500 -0.034 0.000 2.582 222 R HA 0.389 4.729 4.340 0.000 0.000 0.271 222 R C 1.543 177.707 176.300 -0.227 0.000 1.078 222 R CA 0.259 56.292 56.100 -0.110 0.000 1.127 222 R CB 0.598 30.824 30.300 -0.124 0.000 1.038 222 R HN 0.951 nan 8.270 nan 0.000 0.500 223 G N 1.658 110.171 108.800 -0.479 0.000 2.639 223 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 223 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 223 G C 0.283 174.883 174.900 -0.501 0.000 1.267 223 G CA 0.754 45.147 45.100 -1.178 0.000 0.801 223 G HN 0.721 nan 8.290 nan 0.000 0.592 224 A N -0.235 122.459 122.820 -0.209 0.000 2.500 224 A HA 0.562 4.882 4.320 0.000 0.000 0.285 224 A C 1.044 178.575 177.584 -0.088 0.000 1.183 224 A CA 1.334 53.327 52.037 -0.073 0.000 0.851 224 A CB -0.417 18.570 19.000 -0.023 0.000 1.091 224 A HN 1.865 nan 8.150 nan 0.000 0.521 225 A N 2.374 125.149 122.820 -0.075 0.000 2.836 225 A HA 0.125 4.445 4.320 0.000 0.000 0.206 225 A C 0.554 178.113 177.584 -0.041 0.000 2.193 225 A CA 0.507 52.511 52.037 -0.054 0.000 1.435 225 A CB -1.102 17.862 19.000 -0.061 0.000 0.911 225 A HN 0.618 nan 8.150 nan 0.000 0.430 226 M N 0.913 120.479 119.600 -0.057 0.000 2.116 226 M HA 0.458 4.938 4.480 0.000 0.000 0.235 226 M C 0.020 176.314 176.300 -0.010 0.000 1.193 226 M CA -0.265 55.019 55.300 -0.028 0.000 0.959 226 M CB 0.109 32.692 32.600 -0.028 0.000 1.313 226 M HN 0.459 nan 8.290 nan 0.000 0.530 227 N N -0.874 117.829 118.700 0.005 0.000 2.402 227 N HA 0.382 5.122 4.740 0.000 0.000 0.294 227 N C -2.384 173.140 175.510 0.022 0.000 1.203 227 N CA -1.447 51.610 53.050 0.011 0.000 0.838 227 N CB 0.294 38.785 38.487 0.006 0.000 1.306 227 N HN 0.184 nan 8.380 nan 0.000 0.510 228 P HA -0.328 nan 4.420 nan 0.000 0.226 228 P C 1.423 178.732 177.300 0.015 0.000 1.154 228 P CA 1.776 64.890 63.100 0.023 0.000 0.918 228 P CB 0.032 31.741 31.700 0.015 0.000 0.790 229 V N -3.055 116.865 119.914 0.010 0.000 2.407 229 V HA -0.201 3.919 4.120 0.000 0.000 0.248 229 V C 1.731 177.823 176.094 -0.002 0.000 1.055 229 V CA 2.385 64.687 62.300 0.003 0.000 1.049 229 V CB -1.363 30.463 31.823 0.004 0.000 0.662 229 V HN 0.044 nan 8.190 nan 0.000 0.455 230 D N -0.923 119.481 120.400 0.008 0.000 2.249 230 D HA 0.084 4.724 4.640 0.000 0.000 0.205 230 D C 0.713 177.029 176.300 0.026 0.000 0.962 230 D CA 1.266 55.269 54.000 0.006 0.000 0.860 230 D CB 0.111 40.918 40.800 0.012 0.000 0.955 230 D HN 0.696 nan 8.370 nan 0.000 0.505 231 H N -1.068 117.937 119.070 -0.109 0.000 3.121 231 H HA 0.072 4.628 4.556 0.000 0.000 0.337 231 H C -2.219 173.044 175.328 -0.109 0.000 1.198 231 H CA -0.962 54.986 56.048 -0.168 0.000 1.274 231 H CB 2.167 31.814 29.762 -0.193 0.000 1.954 231 H HN -0.312 nan 8.280 nan 0.000 0.531 232 P HA -0.197 nan 4.420 nan 0.000 0.216 232 P C 1.153 178.633 177.300 0.299 0.000 1.157 232 P CA 1.643 64.759 63.100 0.028 0.000 0.880 232 P CB 0.165 31.789 31.700 -0.126 0.000 0.791 233 H N -0.160 119.126 119.070 0.359 0.000 2.422 233 H HA -0.025 4.531 4.556 0.000 0.000 0.298 233 H C 1.432 176.782 175.328 0.038 0.000 1.098 233 H CA -0.122 56.002 56.048 0.127 0.000 1.315 233 H CB -0.660 29.114 29.762 0.020 0.000 1.382 233 H HN 0.217 nan 8.280 nan 0.000 0.523 234 G N 0.293 109.205 108.800 0.186 0.000 2.765 234 G HA2 0.208 4.168 3.960 0.000 0.000 0.230 234 G HA3 0.208 4.168 3.960 0.000 0.000 0.230 234 G C 0.640 175.567 174.900 0.044 0.000 1.238 234 G CA 0.420 45.560 45.100 0.066 0.000 0.854 234 G HN 0.701 nan 8.290 nan 0.000 0.579 235 G N -0.555 108.255 108.800 0.017 0.000 2.451 235 G HA2 0.535 4.495 3.960 0.000 0.000 0.208 235 G HA3 0.535 4.495 3.960 0.000 0.000 0.208 235 G C 0.698 175.597 174.900 -0.001 0.000 1.248 235 G CA 0.626 45.732 45.100 0.009 0.000 0.989 235 G HN 2.944 nan 8.290 nan 0.000 0.559 236 G N -0.801 107.997 108.800 -0.003 0.000 3.276 236 G HA2 0.195 4.155 3.960 0.000 0.000 0.679 236 G HA3 0.195 4.155 3.960 0.000 0.000 0.679 236 G C -0.089 174.806 174.900 -0.009 0.000 0.911 236 G CA 0.724 45.819 45.100 -0.009 0.000 0.797 236 G HN 1.133 nan 8.290 nan 0.000 0.503 237 E N 1.464 121.658 120.200 -0.009 0.000 1.795 237 E HA 0.423 4.773 4.350 0.000 0.000 0.261 237 E C 1.083 177.677 176.600 -0.011 0.000 1.238 237 E CA 1.236 57.631 56.400 -0.008 0.000 1.001 237 E CB -0.003 29.693 29.700 -0.007 0.000 1.065 237 E HN 2.043 nan 8.360 nan 0.000 0.418 238 G N 3.319 112.112 108.800 -0.012 0.000 3.445 238 G HA2 -0.251 3.709 3.960 0.000 0.000 0.680 238 G HA3 -0.251 3.709 3.960 0.000 0.000 0.680 238 G C -0.158 174.731 174.900 -0.018 0.000 0.972 238 G CA -0.260 44.832 45.100 -0.014 0.000 0.798 238 G HN 0.629 nan 8.290 nan 0.000 0.461 239 R N -0.482 120.006 120.500 -0.021 0.000 2.429 239 R HA 0.185 4.525 4.340 0.000 0.000 0.228 239 R C 0.492 176.775 176.300 -0.028 0.000 1.244 239 R CA 2.541 58.626 56.100 -0.025 0.000 1.199 239 R CB -0.754 29.532 30.300 -0.024 0.000 3.185 239 R HN 2.431 nan 8.270 nan 0.000 0.346 240 A N 5.613 128.413 122.820 -0.034 0.000 2.612 240 A HA 0.604 4.924 4.320 0.000 0.000 0.293 240 A C -2.331 175.220 177.584 -0.056 0.000 1.075 240 A CA -0.762 51.252 52.037 -0.039 0.000 0.680 240 A CB 1.498 20.478 19.000 -0.033 0.000 1.279 240 A HN 0.606 nan 8.150 nan 0.000 0.411 241 P HA 0.147 nan 4.420 nan 0.000 0.269 241 P C 0.497 177.722 177.300 -0.125 0.000 1.601 241 P CA 0.073 63.123 63.100 -0.084 0.000 0.831 241 P CB -0.264 31.398 31.700 -0.064 0.000 1.688 242 R N -1.393 119.022 120.500 -0.140 0.000 1.639 242 R HA -0.195 4.145 4.340 0.000 0.000 0.043 242 R C 1.279 177.519 176.300 -0.101 0.000 0.951 242 R CA 1.217 57.197 56.100 -0.200 0.000 1.908 242 R CB -2.348 27.713 30.300 -0.400 0.000 0.286 242 R HN 0.394 nan 8.270 nan 0.000 0.722 243 G N 0.705 109.444 108.800 -0.100 0.000 3.509 243 G HA2 0.008 3.969 3.960 0.000 0.000 0.220 243 G HA3 0.008 3.969 3.960 0.000 0.000 0.220 243 G C -0.415 174.455 174.900 -0.051 0.000 0.951 243 G CA 0.485 45.554 45.100 -0.052 0.000 0.844 243 G HN 0.578 nan 8.290 nan 0.000 0.568 244 R N 0.149 120.598 120.500 -0.084 0.000 0.959 244 R HA -0.087 4.253 4.340 0.000 0.000 0.432 244 R C -3.399 172.892 176.300 -0.017 0.000 1.366 244 R CA 0.852 56.917 56.100 -0.058 0.000 1.194 244 R CB -1.781 28.497 30.300 -0.036 0.000 3.435 244 R HN 0.399 nan 8.270 nan 0.000 0.516 245 P HA 0.478 nan 4.420 nan 0.000 0.304 245 P C -2.673 174.656 177.300 0.048 0.000 1.381 245 P CA -1.545 61.560 63.100 0.007 0.000 0.995 245 P CB 1.408 33.123 31.700 0.024 0.000 1.194 246 P HA 0.038 nan 4.420 nan 0.000 0.266 246 P C -0.796 176.642 177.300 0.231 0.000 1.118 246 P CA 1.334 64.551 63.100 0.195 0.000 0.749 246 P CB -0.180 31.590 31.700 0.118 0.000 0.708 247 A N 2.136 125.152 122.820 0.326 0.000 2.604 247 A HA 0.615 4.935 4.320 0.000 0.000 0.295 247 A C -0.171 177.132 177.584 -0.468 0.000 1.067 247 A CA -0.233 51.754 52.037 -0.082 0.000 0.683 247 A CB 1.080 20.052 19.000 -0.046 0.000 1.281 247 A HN 0.477 nan 8.150 nan 0.000 0.407 248 S N 1.650 116.910 115.700 -0.733 0.000 2.617 248 S HA 0.580 5.050 4.470 0.000 0.000 0.269 248 S C -1.389 172.534 174.600 -1.127 0.000 1.292 248 S CA -0.639 56.972 58.200 -0.983 0.000 1.010 248 S CB 0.860 63.158 63.200 -1.503 0.000 0.944 248 S HN 0.539 nan 8.310 nan 0.000 0.536 249 P HA -0.145 nan 4.420 nan 0.000 0.219 249 P C 0.633 177.293 177.300 -1.066 0.000 1.144 249 P CA 1.501 63.772 63.100 -1.382 0.000 0.806 249 P CB -0.098 30.834 31.700 -1.281 0.000 0.771 250 W N -1.117 119.975 121.300 -0.347 0.000 3.139 250 W HA 0.300 4.960 4.660 0.000 0.000 0.260 250 W C 1.588 178.053 176.519 -0.090 0.000 1.312 250 W CA 0.923 58.194 57.345 -0.123 0.000 1.606 250 W CB -0.653 28.875 29.460 0.113 0.000 1.118 250 W HN 0.221 nan 8.180 nan 0.000 0.675 251 G N -0.241 108.466 108.800 -0.155 0.000 2.352 251 G HA2 -0.205 3.755 3.960 0.000 0.000 0.204 251 G HA3 -0.205 3.755 3.960 0.000 0.000 0.204 251 G C 0.108 175.036 174.900 0.046 0.000 1.004 251 G CA -0.216 44.860 45.100 -0.041 0.000 0.648 251 G HN 0.137 nan 8.290 nan 0.000 0.491 252 W N 2.571 123.922 121.300 0.085 0.000 2.190 252 W HA 0.684 5.344 4.660 0.000 0.000 0.330 252 W C 0.303 176.865 176.519 0.072 0.000 1.299 252 W CA -0.824 56.569 57.345 0.081 0.000 1.215 252 W CB 0.016 29.537 29.460 0.102 0.000 1.147 252 W HN 0.228 nan 8.180 nan 0.000 0.563 253 Q N 1.303 121.297 119.800 0.322 0.000 2.414 253 Q HA -0.042 4.298 4.340 0.000 0.000 0.288 253 Q C 0.556 176.736 176.000 0.301 0.000 1.086 253 Q CA 0.928 56.864 55.803 0.221 0.000 0.943 253 Q CB 0.689 29.537 28.738 0.183 0.000 1.282 253 Q HN 0.628 nan 8.270 nan 0.000 0.438 254 T N 0.618 115.281 114.554 0.181 0.000 3.399 254 T HA 0.112 4.462 4.350 0.000 0.000 0.305 254 T C -0.705 174.088 174.700 0.156 0.000 0.983 254 T CA -0.235 61.985 62.100 0.201 0.000 0.967 254 T CB 0.234 69.128 68.868 0.044 0.000 1.186 254 T HN 0.197 nan 8.240 nan 0.000 0.504 255 K N 1.472 121.952 120.400 0.132 0.000 2.624 255 K HA 0.526 4.846 4.320 0.000 0.000 0.200 255 K C 0.380 177.034 176.600 0.090 0.000 1.036 255 K CA -0.199 56.146 56.287 0.097 0.000 1.029 255 K CB 0.769 33.313 32.500 0.073 0.000 1.317 255 K HN 0.396 nan 8.250 nan 0.000 0.555 256 G N 2.177 111.033 108.800 0.094 0.000 2.370 256 G HA2 -0.215 3.745 3.960 0.000 0.000 0.268 256 G HA3 -0.215 3.745 3.960 0.000 0.000 0.268 256 G C -0.468 174.480 174.900 0.080 0.000 1.122 256 G CA -0.396 44.749 45.100 0.076 0.000 0.963 256 G HN 0.483 nan 8.290 nan 0.000 0.500 257 L N 0.766 122.049 121.223 0.101 0.000 2.384 257 L HA 0.406 4.746 4.340 0.000 0.000 0.261 257 L C 0.728 177.630 176.870 0.054 0.000 1.024 257 L CA -0.879 54.014 54.840 0.088 0.000 0.899 257 L CB 0.498 42.639 42.059 0.138 0.000 1.243 257 L HN 0.219 nan 8.230 nan 0.000 0.449 258 K N 1.793 122.212 120.400 0.031 0.000 2.527 258 K HA 0.037 4.357 4.320 0.000 0.000 0.278 258 K C 0.498 177.086 176.600 -0.020 0.000 0.981 258 K CA 0.298 56.589 56.287 0.008 0.000 1.009 258 K CB 1.059 33.562 32.500 0.005 0.000 0.895 258 K HN 0.541 nan 8.250 nan 0.000 0.493 259 T N 1.533 116.061 114.554 -0.042 0.000 3.182 259 T HA -0.019 4.331 4.350 0.000 0.000 0.244 259 T C -0.130 174.526 174.700 -0.072 0.000 0.981 259 T CA -0.232 61.818 62.100 -0.084 0.000 1.182 259 T CB -0.012 68.776 68.868 -0.133 0.000 1.043 259 T HN 0.703 nan 8.240 nan 0.000 0.424 260 R N 3.136 123.603 120.500 -0.054 0.000 2.457 260 R HA -0.084 4.256 4.340 0.000 0.000 0.274 260 R C -0.310 175.963 176.300 -0.044 0.000 0.935 260 R CA 0.404 56.477 56.100 -0.044 0.000 1.115 260 R CB -0.197 30.087 30.300 -0.027 0.000 0.860 260 R HN 0.146 nan 8.270 nan 0.000 0.426 261 K N 2.835 123.209 120.400 -0.043 0.000 2.472 261 K HA -0.082 4.238 4.320 0.000 0.000 0.280 261 K C 0.965 177.545 176.600 -0.033 0.000 1.028 261 K CA 0.250 56.513 56.287 -0.040 0.000 1.045 261 K CB 0.479 32.956 32.500 -0.038 0.000 0.902 261 K HN 0.676 nan 8.250 nan 0.000 0.478 262 R N 2.843 123.325 120.500 -0.032 0.000 2.096 262 R HA -0.179 4.161 4.340 0.000 0.000 0.240 262 R C 1.093 177.375 176.300 -0.029 0.000 1.139 262 R CA 1.962 58.045 56.100 -0.028 0.000 0.952 262 R CB 0.096 30.381 30.300 -0.025 0.000 0.854 262 R HN 0.560 nan 8.270 nan 0.000 0.436 263 R N 0.190 120.673 120.500 -0.029 0.000 2.359 263 R HA 0.086 4.426 4.340 0.000 0.000 0.231 263 R C 0.007 176.288 176.300 -0.031 0.000 0.913 263 R CA -0.203 55.879 56.100 -0.030 0.000 1.075 263 R CB 0.307 30.592 30.300 -0.025 0.000 1.087 263 R HN 0.014 nan 8.270 nan 0.000 0.515 264 K N 3.038 123.421 120.400 -0.029 0.000 2.473 264 K HA -0.028 4.292 4.320 0.000 0.000 0.277 264 K C -1.371 175.210 176.600 -0.032 0.000 1.052 264 K CA -0.854 55.419 56.287 -0.023 0.000 1.114 264 K CB 0.731 33.221 32.500 -0.018 0.000 0.869 264 K HN -0.088 nan 8.250 nan 0.000 0.481 265 P HA -0.189 nan 4.420 nan 0.000 0.218 265 P C 1.080 178.342 177.300 -0.064 0.000 1.148 265 P CA 1.121 64.196 63.100 -0.042 0.000 0.822 265 P CB 0.121 31.820 31.700 -0.001 0.000 0.784 266 S N -0.916 114.790 115.700 0.009 0.000 2.520 266 S HA -0.074 4.396 4.470 0.000 0.000 0.249 266 S C 1.264 175.858 174.600 -0.010 0.000 0.983 266 S CA 0.598 58.844 58.200 0.077 0.000 0.958 266 S CB -0.858 62.395 63.200 0.090 0.000 0.750 266 S HN 0.143 nan 8.310 nan 0.000 0.527 267 S N 0.826 116.464 115.700 -0.104 0.000 2.375 267 S HA 0.295 4.765 4.470 0.000 0.000 0.231 267 S C 1.059 175.478 174.600 -0.302 0.000 1.319 267 S CA 0.010 58.133 58.200 -0.128 0.000 0.983 267 S CB -0.194 62.941 63.200 -0.108 0.000 0.889 267 S HN 0.631 nan 8.310 nan 0.000 0.489 268 R N -1.242 119.093 120.500 -0.276 0.000 4.059 268 R HA -0.232 4.108 4.340 0.000 0.000 0.421 268 R C 0.835 176.904 176.300 -0.385 0.000 1.034 268 R CA 1.969 57.835 56.100 -0.391 0.000 1.621 268 R CB -1.538 28.392 30.300 -0.616 0.000 2.247 268 R HN 0.463 nan 8.270 nan 0.000 0.540 269 F N 0.063 119.983 119.950 -0.051 0.000 2.712 269 F HA 0.259 4.786 4.527 0.000 0.000 0.297 269 F C 0.861 176.608 175.800 -0.088 0.000 1.114 269 F CA -0.578 57.359 58.000 -0.105 0.000 1.305 269 F CB 0.239 39.138 39.000 -0.170 0.000 1.086 269 F HN -0.134 nan 8.300 nan 0.000 0.599 270 I N 0.195 120.814 120.570 0.082 0.000 2.395 270 I HA 0.239 4.409 4.170 0.000 0.000 0.289 270 I C 0.466 176.592 176.117 0.015 0.000 1.023 270 I CA -0.417 60.906 61.300 0.038 0.000 1.350 270 I CB 0.110 38.123 38.000 0.021 0.000 1.409 270 I HN 0.092 nan 8.210 nan 0.000 0.507 271 I N 3.237 123.816 120.570 0.014 0.000 4.327 271 I HA 0.595 4.765 4.170 0.000 0.000 0.331 271 I C 0.671 176.791 176.117 0.005 0.000 1.348 271 I CA 0.103 61.408 61.300 0.008 0.000 1.152 271 I CB 0.275 38.283 38.000 0.013 0.000 1.151 271 I HN 0.700 nan 8.210 nan 0.000 0.410 272 A N 0.868 123.692 122.820 0.006 0.000 2.488 272 A HA 0.586 4.906 4.320 0.000 0.000 0.298 272 A C 0.404 177.992 177.584 0.006 0.000 1.044 272 A CA -0.570 51.470 52.037 0.005 0.000 0.693 272 A CB 1.813 20.817 19.000 0.006 0.000 1.272 272 A HN 0.075 nan 8.150 nan 0.000 0.402 273 R N 0.674 121.177 120.500 0.005 0.000 2.089 273 R HA 0.094 4.434 4.340 0.000 0.000 0.222 273 R C 0.845 177.150 176.300 0.009 0.000 1.151 273 R CA 2.220 58.324 56.100 0.007 0.000 0.908 273 R CB 0.010 30.314 30.300 0.006 0.000 0.813 273 R HN 0.875 nan 8.270 nan 0.000 0.440 274 R N -2.011 118.495 120.500 0.010 0.000 4.160 274 R HA 0.254 4.594 4.340 0.000 0.000 0.235 274 R C -1.438 174.868 176.300 0.011 0.000 0.948 274 R CA -0.830 55.277 56.100 0.012 0.000 0.737 274 R CB 0.319 30.628 30.300 0.014 0.000 1.765 274 R HN 0.067 nan 8.270 nan 0.000 0.375 275 K N 0.522 120.930 120.400 0.012 0.000 2.527 275 K HA 0.646 4.966 4.320 0.000 0.000 0.260 275 K C -1.196 175.412 176.600 0.012 0.000 0.937 275 K CA -0.994 55.300 56.287 0.011 0.000 0.826 275 K CB 2.570 35.076 32.500 0.010 0.000 1.359 275 K HN 0.348 nan 8.250 nan 0.000 0.434 276 K N 0.000 120.406 120.400 0.011 0.000 2.780 276 K HA 0.000 4.320 4.320 0.000 0.000 0.191 276 K CA 0.000 56.294 56.287 0.011 0.000 0.838 276 K CB 0.000 32.508 32.500 0.014 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543