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 3kno_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 0.000 177.553 177.584 -0.051 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 3 V N 1.415 121.280 119.914 -0.083 0.000 3.068 3 V HA -0.088 4.032 4.120 -0.000 0.000 0.441 3 V C -0.569 175.417 176.094 -0.179 0.000 0.682 3 V CA 0.519 62.744 62.300 -0.126 0.000 1.972 3 V CB -1.550 30.213 31.823 -0.100 0.000 2.455 3 V HN 0.684 nan 8.190 nan 0.000 0.490 4 K N 4.059 124.299 120.400 -0.267 0.000 2.316 4 K HA 0.444 4.764 4.320 -0.000 0.000 0.289 4 K C 0.124 176.393 176.600 -0.551 0.000 1.070 4 K CA -0.378 55.699 56.287 -0.349 0.000 0.928 4 K CB 1.379 33.655 32.500 -0.373 0.000 1.039 4 K HN 0.604 nan 8.250 nan 0.000 0.480 5 K N 2.652 122.828 120.400 -0.373 0.000 2.098 5 K HA 0.372 4.692 4.320 -0.000 0.000 0.244 5 K C -0.939 175.446 176.600 -0.359 0.000 1.014 5 K CA -0.346 55.746 56.287 -0.325 0.000 0.917 5 K CB 0.603 33.033 32.500 -0.116 0.000 1.072 5 K HN 0.362 nan 8.250 nan 0.000 0.477 6 F N 0.752 120.717 119.950 0.025 0.000 2.588 6 F HA 0.377 4.904 4.527 -0.000 0.000 0.314 6 F C 0.294 176.121 175.800 0.046 0.000 1.069 6 F CA -1.276 56.756 58.000 0.053 0.000 0.931 6 F CB 2.051 41.069 39.000 0.030 0.000 1.260 6 F HN 0.300 nan 8.300 nan 0.000 0.465 7 K N 1.487 122.097 120.400 0.350 0.000 2.118 7 K HA 0.247 4.567 4.320 -0.000 0.000 0.240 7 K C -2.323 174.350 176.600 0.123 0.000 1.035 7 K CA -1.404 55.013 56.287 0.217 0.000 0.899 7 K CB 0.293 32.937 32.500 0.240 0.000 1.085 7 K HN 0.194 nan 8.250 nan 0.000 0.498 8 P HA 0.119 nan 4.420 nan 0.000 0.221 8 P C -0.607 176.645 177.300 -0.081 0.000 1.854 8 P CA -0.239 62.799 63.100 -0.102 0.000 0.985 8 P CB -0.403 31.225 31.700 -0.121 0.000 1.711 9 Y N -1.733 118.536 120.300 -0.052 0.000 2.716 9 Y HA 0.179 4.729 4.550 -0.000 0.000 0.302 9 Y C 0.442 176.306 175.900 -0.059 0.000 1.160 9 Y CA 0.023 58.091 58.100 -0.053 0.000 1.362 9 Y CB -0.831 37.597 38.460 -0.054 0.000 0.988 9 Y HN 0.032 nan 8.280 nan 0.000 0.546 10 T N 0.888 115.257 114.554 -0.307 0.000 3.291 10 T HA 0.314 4.664 4.350 -0.000 0.000 0.344 10 T C -3.201 171.342 174.700 -0.261 0.000 1.293 10 T CA -1.695 60.257 62.100 -0.247 0.000 1.108 10 T CB 1.852 70.543 68.868 -0.294 0.000 1.231 10 T HN -0.079 nan 8.240 nan 0.000 0.474 11 P HA 0.141 nan 4.420 nan 0.000 0.273 11 P C 0.434 177.615 177.300 -0.198 0.000 1.258 11 P CA 1.059 64.041 63.100 -0.197 0.000 0.802 11 P CB 0.265 31.886 31.700 -0.132 0.000 1.040 12 S N -2.475 113.111 115.700 -0.190 0.000 3.477 12 S HA -0.248 4.222 4.470 -0.000 0.000 0.357 12 S C 0.780 175.304 174.600 -0.127 0.000 1.083 12 S CA 1.499 59.635 58.200 -0.106 0.000 1.042 12 S CB -2.116 61.043 63.200 -0.067 0.000 0.911 12 S HN 0.796 nan 8.310 nan 0.000 0.490 13 R N 0.905 121.284 120.500 -0.202 0.000 2.637 13 R HA 0.303 4.643 4.340 -0.000 0.000 0.262 13 R C 1.938 178.177 176.300 -0.103 0.000 0.959 13 R CA 0.318 56.306 56.100 -0.186 0.000 1.061 13 R CB 0.016 30.043 30.300 -0.456 0.000 1.610 13 R HN 0.562 nan 8.270 nan 0.000 0.548 14 R N -0.194 120.164 120.500 -0.235 0.000 2.115 14 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 14 R C 1.017 177.291 176.300 -0.044 0.000 1.100 14 R CA 1.396 57.373 56.100 -0.205 0.000 0.980 14 R CB -0.512 29.530 30.300 -0.429 0.000 0.875 14 R HN 0.243 nan 8.270 nan 0.000 0.445 15 F N 1.044 120.990 119.950 -0.007 0.000 2.335 15 F HA 0.158 4.685 4.527 -0.000 0.000 0.296 15 F C 1.761 177.552 175.800 -0.015 0.000 1.091 15 F CA -0.536 57.452 58.000 -0.020 0.000 1.399 15 F CB 0.036 39.016 39.000 -0.034 0.000 1.067 15 F HN -0.042 nan 8.300 nan 0.000 0.520 16 M N 1.448 121.173 119.600 0.207 0.000 2.247 16 M HA 0.031 4.511 4.480 -0.000 0.000 0.318 16 M C -0.077 176.257 176.300 0.056 0.000 1.054 16 M CA 0.925 56.326 55.300 0.167 0.000 1.117 16 M CB 0.450 33.207 32.600 0.263 0.000 1.515 16 M HN 0.120 nan 8.290 nan 0.000 0.442 17 T N 1.854 116.374 114.554 -0.057 0.000 2.942 17 T HA 0.654 5.004 4.350 -0.000 0.000 0.327 17 T C -0.713 173.875 174.700 -0.188 0.000 1.360 17 T CA -0.930 61.000 62.100 -0.283 0.000 1.055 17 T CB 1.143 69.896 68.868 -0.191 0.000 1.261 17 T HN 0.732 nan 8.240 nan 0.000 0.485 18 V N -0.609 119.131 119.914 -0.290 0.000 3.126 18 V HA 1.038 5.158 4.120 -0.000 0.000 0.314 18 V C 0.411 176.374 176.094 -0.218 0.000 1.138 18 V CA -1.140 61.064 62.300 -0.159 0.000 1.034 18 V CB 1.115 32.874 31.823 -0.107 0.000 1.075 18 V HN 1.540 nan 8.190 nan 0.000 0.442 19 A N 0.874 123.577 122.820 -0.196 0.000 2.351 19 A HA 0.509 4.829 4.320 -0.000 0.000 0.257 19 A C 0.037 177.390 177.584 -0.386 0.000 1.087 19 A CA 0.268 52.220 52.037 -0.141 0.000 0.798 19 A CB 0.159 19.291 19.000 0.219 0.000 1.033 19 A HN 1.182 nan 8.150 nan 0.000 0.488 20 D N 1.214 121.532 120.400 -0.137 0.000 2.453 20 D HA 0.214 4.854 4.640 -0.000 0.000 0.223 20 D C -0.049 176.300 176.300 0.082 0.000 1.183 20 D CA -0.061 53.873 54.000 -0.109 0.000 0.933 20 D CB -0.721 40.057 40.800 -0.038 0.000 1.038 20 D HN 0.398 nan 8.370 nan 0.000 0.513 21 F N 1.736 121.705 119.950 0.032 0.000 2.772 21 F HA -0.078 4.449 4.527 0.000 0.000 0.301 21 F C 2.373 178.189 175.800 0.025 0.000 1.250 21 F CA -0.289 57.733 58.000 0.035 0.000 1.441 21 F CB -0.126 38.882 39.000 0.013 0.000 1.112 21 F HN 0.374 nan 8.300 nan 0.000 0.563 22 S N 0.089 115.891 115.700 0.169 0.000 2.359 22 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 22 S C 1.766 176.423 174.600 0.094 0.000 1.035 22 S CA 1.277 59.539 58.200 0.103 0.000 1.018 22 S CB -0.377 62.858 63.200 0.058 0.000 0.876 22 S HN 0.404 nan 8.310 nan 0.000 0.448 23 E N 1.339 121.598 120.200 0.098 0.000 2.219 23 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 23 E C 1.852 178.490 176.600 0.063 0.000 0.998 23 E CA 1.049 57.492 56.400 0.071 0.000 0.818 23 E CB -0.534 29.210 29.700 0.074 0.000 0.741 23 E HN 0.726 nan 8.360 nan 0.000 0.477 24 I N 0.445 121.067 120.570 0.085 0.000 3.158 24 I HA -0.154 4.016 4.170 -0.000 0.000 0.224 24 I C 0.393 176.534 176.117 0.040 0.000 1.041 24 I CA 1.160 62.489 61.300 0.049 0.000 1.433 24 I CB -0.268 37.747 38.000 0.025 0.000 1.288 24 I HN 0.114 nan 8.210 nan 0.000 0.424 25 T N 1.586 116.168 114.554 0.046 0.000 0.541 25 T HA -0.327 4.023 4.350 -0.000 0.000 0.774 25 T C 0.738 175.451 174.700 0.021 0.000 0.992 25 T CA 1.239 63.361 62.100 0.038 0.000 4.077 25 T CB -0.853 68.042 68.868 0.045 0.000 2.303 25 T HN 0.858 nan 8.240 nan 0.000 0.398 26 K N -1.187 119.225 120.400 0.019 0.000 3.491 26 K HA -0.327 3.993 4.320 -0.000 0.000 0.287 26 K C 0.111 176.719 176.600 0.014 0.000 1.087 26 K CA 2.783 59.077 56.287 0.013 0.000 1.067 26 K CB -2.264 30.240 32.500 0.006 0.000 1.447 26 K HN 1.518 nan 8.250 nan 0.000 0.412 27 T N -0.221 114.342 114.554 0.015 0.000 3.435 27 T HA 0.442 4.792 4.350 -0.000 0.000 0.344 27 T C -0.515 174.191 174.700 0.011 0.000 1.211 27 T CA -0.016 62.096 62.100 0.020 0.000 1.104 27 T CB 1.838 70.727 68.868 0.036 0.000 1.196 27 T HN 0.264 nan 8.240 nan 0.000 0.471 28 E N 3.056 123.260 120.200 0.006 0.000 2.367 28 E HA 0.283 4.633 4.350 -0.000 0.000 0.204 28 E C -2.135 174.470 176.600 0.008 0.000 0.840 28 E CA -0.016 56.375 56.400 -0.015 0.000 1.051 28 E CB -0.415 29.262 29.700 -0.038 0.000 1.051 28 E HN 0.498 nan 8.360 nan 0.000 0.509 29 P HA 0.127 nan 4.420 nan 0.000 0.282 29 P C -0.345 176.991 177.300 0.060 0.000 1.262 29 P CA 0.051 63.173 63.100 0.036 0.000 0.773 29 P CB 1.044 32.762 31.700 0.030 0.000 0.879 30 E N 2.474 122.717 120.200 0.072 0.000 2.418 30 E HA 0.028 4.378 4.350 -0.000 0.000 0.261 30 E C 0.038 176.716 176.600 0.129 0.000 1.070 30 E CA -0.179 56.294 56.400 0.121 0.000 0.931 30 E CB 0.410 30.168 29.700 0.096 0.000 0.954 30 E HN 0.241 nan 8.360 nan 0.000 0.439 31 K N 1.689 122.196 120.400 0.179 0.000 2.163 31 K HA -0.033 4.287 4.320 -0.000 0.000 0.267 31 K C 1.093 177.712 176.600 0.031 0.000 1.098 31 K CA 0.230 56.558 56.287 0.068 0.000 1.062 31 K CB -0.457 32.028 32.500 -0.025 0.000 1.033 31 K HN 0.479 nan 8.250 nan 0.000 0.396 32 S N 2.949 118.668 115.700 0.032 0.000 2.429 32 S HA -0.236 4.234 4.470 -0.000 0.000 0.251 32 S C 0.627 175.228 174.600 0.003 0.000 1.104 32 S CA 1.102 59.314 58.200 0.021 0.000 1.130 32 S CB -0.302 62.908 63.200 0.016 0.000 1.000 32 S HN 0.465 nan 8.310 nan 0.000 0.449 33 L N 1.159 122.371 121.223 -0.018 0.000 2.535 33 L HA 0.002 4.342 4.340 -0.000 0.000 0.301 33 L C 0.888 177.734 176.870 -0.040 0.000 1.275 33 L CA 0.429 55.245 54.840 -0.041 0.000 0.843 33 L CB -0.482 41.534 42.059 -0.071 0.000 1.094 33 L HN 0.095 nan 8.230 nan 0.000 0.532 34 V N 3.564 123.453 119.914 -0.042 0.000 2.620 34 V HA -0.102 4.018 4.120 -0.000 0.000 0.250 34 V C 0.835 176.900 176.094 -0.047 0.000 0.990 34 V CA 1.054 63.336 62.300 -0.030 0.000 1.196 34 V CB -0.941 30.862 31.823 -0.033 0.000 1.075 34 V HN 0.785 nan 8.190 nan 0.000 0.473 35 K N 5.033 125.423 120.400 -0.017 0.000 2.620 35 K HA 0.302 4.622 4.320 -0.000 0.000 0.208 35 K C -2.519 174.136 176.600 0.092 0.000 1.582 35 K CA 0.089 56.372 56.287 -0.006 0.000 1.083 35 K CB 0.764 33.205 32.500 -0.099 0.000 1.420 35 K HN 0.503 nan 8.250 nan 0.000 0.582 36 P HA 0.453 nan 4.420 nan 0.000 0.307 36 P C -0.606 176.771 177.300 0.129 0.000 1.417 36 P CA -0.450 62.717 63.100 0.112 0.000 0.973 36 P CB 2.020 33.773 31.700 0.088 0.000 1.048 37 L N 2.751 124.102 121.223 0.214 0.000 2.330 37 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 37 L C 0.886 177.835 176.870 0.132 0.000 1.013 37 L CA -1.143 53.786 54.840 0.149 0.000 0.816 37 L CB 1.962 44.098 42.059 0.128 0.000 1.287 37 L HN 0.285 nan 8.230 nan 0.000 0.435 38 K N 3.825 124.265 120.400 0.066 0.000 2.412 38 K HA 0.100 4.420 4.320 -0.000 0.000 0.284 38 K C -0.706 175.916 176.600 0.037 0.000 1.046 38 K CA 0.059 56.379 56.287 0.054 0.000 0.999 38 K CB 0.673 33.189 32.500 0.027 0.000 0.941 38 K HN 0.545 nan 8.250 nan 0.000 0.474 39 K N 2.932 123.371 120.400 0.065 0.000 2.138 39 K HA 0.275 4.595 4.320 -0.000 0.000 0.263 39 K C -1.158 175.459 176.600 0.028 0.000 0.965 39 K CA -0.501 55.806 56.287 0.032 0.000 0.868 39 K CB 1.081 33.650 32.500 0.116 0.000 1.083 39 K HN 0.544 nan 8.250 nan 0.000 0.443 40 T N 1.627 116.185 114.554 0.006 0.000 2.809 40 T HA 0.344 4.694 4.350 -0.000 0.000 0.284 40 T C 0.283 174.995 174.700 0.019 0.000 0.992 40 T CA -0.909 61.199 62.100 0.013 0.000 0.957 40 T CB 1.551 70.419 68.868 0.001 0.000 0.942 40 T HN 0.732 nan 8.240 nan 0.000 0.439 41 G N 0.935 109.752 108.800 0.029 0.000 2.647 41 G HA2 0.453 4.413 3.960 -0.000 0.000 0.234 41 G HA3 0.453 4.413 3.960 -0.000 0.000 0.234 41 G C 0.344 175.259 174.900 0.026 0.000 1.252 41 G CA -0.061 45.060 45.100 0.036 0.000 0.846 41 G HN 1.288 nan 8.290 nan 0.000 0.589 42 G N 0.582 109.399 108.800 0.029 0.000 1.837 42 G HA2 0.403 4.363 3.960 -0.000 0.000 0.207 42 G HA3 0.403 4.363 3.960 -0.000 0.000 0.207 42 G C 0.007 174.920 174.900 0.022 0.000 1.659 42 G CA -0.447 44.665 45.100 0.020 0.000 0.956 42 G HN 0.898 nan 8.290 nan 0.000 0.655 43 R N 0.273 120.786 120.500 0.022 0.000 2.391 43 R HA 0.326 4.666 4.340 -0.000 0.000 0.249 43 R C 0.371 176.674 176.300 0.005 0.000 0.957 43 R CA -0.492 55.619 56.100 0.019 0.000 1.093 43 R CB -0.315 29.999 30.300 0.024 0.000 1.156 43 R HN 0.458 nan 8.270 nan 0.000 0.526 44 N N -0.617 118.085 118.700 0.003 0.000 2.610 44 N HA 0.166 4.906 4.740 -0.000 0.000 0.264 44 N C -0.460 175.048 175.510 -0.004 0.000 1.348 44 N CA -0.915 52.133 53.050 -0.004 0.000 0.819 44 N CB 0.417 38.902 38.487 -0.004 0.000 1.521 44 N HN 0.017 nan 8.380 nan 0.000 0.497 45 N N 0.482 119.177 118.700 -0.008 0.000 2.093 45 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 45 N C -0.469 175.037 175.510 -0.007 0.000 1.080 45 N CA 1.134 54.179 53.050 -0.009 0.000 0.891 45 N CB -0.500 37.979 38.487 -0.013 0.000 1.050 45 N HN 0.617 nan 8.380 nan 0.000 0.444 46 Q N -0.159 119.637 119.800 -0.007 0.000 2.700 46 Q HA 0.534 4.874 4.340 -0.000 0.000 0.249 46 Q C 0.138 176.136 176.000 -0.003 0.000 1.033 46 Q CA 0.098 55.898 55.803 -0.005 0.000 0.804 46 Q CB 0.956 29.691 28.738 -0.006 0.000 1.164 46 Q HN 0.799 nan 8.270 nan 0.000 0.500 47 G N 0.871 109.670 108.800 -0.002 0.000 4.686 47 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 47 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 47 G C -0.023 174.877 174.900 -0.000 0.000 1.589 47 G CA -0.681 44.419 45.100 -0.000 0.000 1.172 47 G HN 0.364 nan 8.290 nan 0.000 0.660 48 R N 1.364 121.864 120.500 -0.000 0.000 2.774 48 R HA 0.506 4.846 4.340 -0.000 0.000 0.269 48 R C 0.652 176.949 176.300 -0.004 0.000 1.068 48 R CA -0.262 55.839 56.100 0.001 0.000 1.180 48 R CB -0.037 30.265 30.300 0.004 0.000 1.077 48 R HN 0.825 nan 8.270 nan 0.000 0.513 49 I N 0.521 121.087 120.570 -0.006 0.000 2.353 49 I HA 0.082 4.252 4.170 -0.000 0.000 0.293 49 I C 0.927 177.038 176.117 -0.011 0.000 0.992 49 I CA -0.079 61.212 61.300 -0.016 0.000 1.268 49 I CB 1.513 39.492 38.000 -0.034 0.000 1.387 49 I HN 0.763 nan 8.210 nan 0.000 0.478 50 T N 3.427 117.972 114.554 -0.016 0.000 3.015 50 T HA 0.219 4.569 4.350 -0.000 0.000 0.250 50 T C 0.403 175.092 174.700 -0.017 0.000 1.057 50 T CA 0.040 62.127 62.100 -0.021 0.000 1.066 50 T CB 0.063 68.912 68.868 -0.032 0.000 0.959 50 T HN 0.317 nan 8.240 nan 0.000 0.488 51 V N 3.255 123.159 119.914 -0.017 0.000 2.325 51 V HA 0.453 4.573 4.120 -0.000 0.000 0.280 51 V C -0.027 176.012 176.094 -0.091 0.000 1.016 51 V CA -1.364 60.931 62.300 -0.008 0.000 0.818 51 V CB 0.868 32.704 31.823 0.021 0.000 1.019 51 V HN 0.365 nan 8.190 nan 0.000 0.434 52 R N 3.101 123.462 120.500 -0.232 0.000 2.924 52 R HA 0.148 4.488 4.340 -0.000 0.000 0.272 52 R C 0.598 176.536 176.300 -0.604 0.000 1.012 52 R CA -0.051 55.611 56.100 -0.730 0.000 1.171 52 R CB -0.169 29.169 30.300 -1.604 0.000 1.086 52 R HN 0.586 nan 8.270 nan 0.000 0.489 53 F N -2.529 117.419 119.950 -0.003 0.000 3.112 53 F HA -0.320 4.207 4.527 0.000 0.000 0.280 53 F C 0.057 175.892 175.800 0.058 0.000 0.863 53 F CA 0.795 58.804 58.000 0.015 0.000 0.987 53 F CB -1.546 37.447 39.000 -0.011 0.000 1.153 53 F HN 0.382 nan 8.300 nan 0.000 0.517 54 R N 0.812 121.384 120.500 0.119 0.000 2.460 54 R HA 0.821 5.161 4.340 -0.000 0.000 0.303 54 R C 0.501 176.857 176.300 0.093 0.000 0.968 54 R CA 0.011 56.183 56.100 0.120 0.000 0.889 54 R CB 1.697 32.054 30.300 0.095 0.000 1.123 54 R HN 0.339 nan 8.270 nan 0.000 0.455 55 G N -0.231 108.632 108.800 0.105 0.000 2.343 55 G HA2 0.387 4.347 3.960 -0.000 0.000 0.298 55 G HA3 0.387 4.347 3.960 -0.000 0.000 0.298 55 G C -0.137 174.824 174.900 0.101 0.000 1.644 55 G CA 0.311 45.465 45.100 0.089 0.000 0.958 55 G HN 0.833 nan 8.290 nan 0.000 0.702 56 G N 0.052 108.907 108.800 0.091 0.000 2.826 56 G HA2 0.522 4.482 3.960 -0.000 0.000 0.233 56 G HA3 0.522 4.482 3.960 -0.000 0.000 0.233 56 G C 1.607 176.577 174.900 0.118 0.000 1.296 56 G CA 1.604 46.764 45.100 0.100 0.000 1.001 56 G HN 3.081 nan 8.290 nan 0.000 0.576 57 G N -0.152 108.746 108.800 0.163 0.000 3.408 57 G HA2 0.183 4.143 3.960 -0.000 0.000 0.676 57 G HA3 0.183 4.143 3.960 -0.000 0.000 0.676 57 G C 0.142 175.148 174.900 0.178 0.000 1.517 57 G CA 1.317 46.540 45.100 0.206 0.000 1.245 57 G HN 2.271 nan 8.290 nan 0.000 0.597 58 H N 0.510 119.635 119.070 0.092 0.000 3.169 58 H HA 0.133 4.689 4.556 0.000 0.000 0.331 58 H C 1.176 176.532 175.328 0.047 0.000 1.054 58 H CA 1.384 57.452 56.048 0.033 0.000 1.321 58 H CB 0.502 30.271 29.762 0.012 0.000 1.223 58 H HN 0.799 nan 8.280 nan 0.000 0.601 59 K N 2.985 123.141 120.400 -0.407 0.000 2.412 59 K HA 0.141 4.461 4.320 -0.000 0.000 0.281 59 K C -0.472 176.147 176.600 0.032 0.000 1.027 59 K CA -0.037 56.141 56.287 -0.181 0.000 0.989 59 K CB 0.422 32.766 32.500 -0.260 0.000 0.935 59 K HN 0.651 nan 8.250 nan 0.000 0.475 60 R N 4.359 124.908 120.500 0.083 0.000 2.750 60 R HA 0.455 4.795 4.340 -0.000 0.000 0.281 60 R C -1.406 174.959 176.300 0.108 0.000 0.972 60 R CA -0.886 55.296 56.100 0.136 0.000 0.912 60 R CB 0.844 31.230 30.300 0.144 0.000 1.187 60 R HN 0.484 nan 8.270 nan 0.000 0.464 61 L N 3.915 125.205 121.223 0.111 0.000 2.334 61 L HA 0.401 4.741 4.340 -0.000 0.000 0.276 61 L C -1.145 175.798 176.870 0.123 0.000 1.014 61 L CA -0.690 54.215 54.840 0.108 0.000 0.815 61 L CB 1.457 43.567 42.059 0.085 0.000 1.268 61 L HN 0.704 nan 8.230 nan 0.000 0.428 62 Y N 3.319 123.633 120.300 0.024 0.000 2.308 62 Y HA 0.447 4.997 4.550 0.000 0.000 0.329 62 Y C -0.232 175.677 175.900 0.016 0.000 1.111 62 Y CA -0.531 57.576 58.100 0.012 0.000 1.179 62 Y CB 0.843 39.310 38.460 0.013 0.000 1.201 62 Y HN 0.491 nan 8.280 nan 0.000 0.483 63 R N 6.884 126.950 120.500 -0.723 0.000 2.239 63 R HA 0.306 4.646 4.340 -0.000 0.000 0.332 63 R C -0.731 175.177 176.300 -0.653 0.000 0.988 63 R CA -0.633 55.194 56.100 -0.454 0.000 0.859 63 R CB 0.495 30.560 30.300 -0.390 0.000 1.148 63 R HN 0.826 nan 8.270 nan 0.000 0.482 64 I N 5.404 125.871 120.570 -0.172 0.000 2.587 64 I HA 0.093 4.263 4.170 -0.000 0.000 0.284 64 I C -0.224 175.865 176.117 -0.048 0.000 1.134 64 I CA -0.123 61.202 61.300 0.041 0.000 1.410 64 I CB 0.147 38.261 38.000 0.191 0.000 1.392 64 I HN 0.513 nan 8.210 nan 0.000 0.545 65 I N 5.514 125.960 120.570 -0.207 0.000 2.693 65 I HA 0.473 4.643 4.170 -0.000 0.000 0.303 65 I C -0.765 175.063 176.117 -0.480 0.000 1.025 65 I CA -0.946 60.166 61.300 -0.313 0.000 1.086 65 I CB 1.351 39.050 38.000 -0.502 0.000 1.268 65 I HN 0.535 nan 8.210 nan 0.000 0.440 66 D N 4.334 124.528 120.400 -0.343 0.000 2.371 66 D HA 0.212 4.852 4.640 -0.000 0.000 0.256 66 D C -0.915 175.216 176.300 -0.282 0.000 1.193 66 D CA 0.368 54.202 54.000 -0.277 0.000 0.881 66 D CB -0.054 40.643 40.800 -0.172 0.000 1.143 66 D HN 0.495 nan 8.370 nan 0.000 0.473 67 F N 3.002 122.864 119.950 -0.145 0.000 2.879 67 F HA 0.204 4.731 4.527 -0.000 0.000 0.354 67 F C 0.545 176.185 175.800 -0.267 0.000 1.291 67 F CA -0.527 57.386 58.000 -0.145 0.000 1.238 67 F CB 0.362 39.312 39.000 -0.083 0.000 1.005 67 F HN 0.480 nan 8.300 nan 0.000 0.508 68 K N -1.174 119.072 120.400 -0.256 0.000 3.223 68 K HA 0.104 4.424 4.320 -0.000 0.000 0.136 68 K C 0.895 176.949 176.600 -0.911 0.000 0.971 68 K CA -0.473 55.373 56.287 -0.736 0.000 1.041 68 K CB -0.543 31.130 32.500 -1.380 0.000 0.652 68 K HN 0.056 nan 8.250 nan 0.000 0.370 69 R N 1.264 121.511 120.500 -0.422 0.000 2.557 69 R HA -0.257 4.083 4.340 -0.000 0.000 0.239 69 R C 1.232 177.342 176.300 -0.317 0.000 0.958 69 R CA 2.855 58.792 56.100 -0.272 0.000 0.922 69 R CB -0.623 29.667 30.300 -0.018 0.000 0.789 69 R HN 0.710 nan 8.270 nan 0.000 0.493 70 W N 1.292 122.359 121.300 -0.387 0.000 2.480 70 W HA -0.122 4.538 4.660 -0.000 0.000 0.257 70 W C 0.770 177.180 176.519 -0.180 0.000 1.235 70 W CA 0.910 58.028 57.345 -0.378 0.000 1.218 70 W CB -0.431 28.678 29.460 -0.584 0.000 1.131 70 W HN 0.048 nan 8.180 nan 0.000 0.606 71 D N 1.230 121.467 120.400 -0.273 0.000 2.123 71 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 71 D C 1.430 177.720 176.300 -0.017 0.000 0.992 71 D CA 1.416 55.367 54.000 -0.081 0.000 0.833 71 D CB -0.275 40.385 40.800 -0.234 0.000 0.954 71 D HN 0.252 nan 8.370 nan 0.000 0.455 72 K N 1.036 121.408 120.400 -0.047 0.000 2.498 72 K HA 0.171 4.491 4.320 -0.000 0.000 0.207 72 K C -0.211 176.451 176.600 0.103 0.000 1.033 72 K CA -0.335 55.965 56.287 0.022 0.000 1.138 72 K CB 1.039 33.538 32.500 -0.002 0.000 0.860 72 K HN -0.043 nan 8.250 nan 0.000 0.490 73 V N 1.167 121.145 119.914 0.107 0.000 2.678 73 V HA -0.143 3.977 4.120 -0.000 0.000 0.304 73 V C 1.533 177.689 176.094 0.104 0.000 1.086 73 V CA 1.989 64.366 62.300 0.129 0.000 1.246 73 V CB 0.023 31.931 31.823 0.142 0.000 0.861 73 V HN 0.879 nan 8.190 nan 0.000 0.491 74 G N 4.773 113.635 108.800 0.102 0.000 2.225 74 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 74 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 74 G C 0.111 175.057 174.900 0.076 0.000 0.988 74 G CA 0.146 45.291 45.100 0.075 0.000 0.625 74 G HN 0.650 nan 8.290 nan 0.000 0.527 75 I N 3.768 124.404 120.570 0.110 0.000 2.307 75 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 75 I C -1.655 174.519 176.117 0.096 0.000 1.021 75 I CA -2.169 59.204 61.300 0.121 0.000 1.224 75 I CB 1.482 39.588 38.000 0.176 0.000 1.376 75 I HN -0.040 nan 8.210 nan 0.000 0.470 76 P HA 0.211 nan 4.420 nan 0.000 0.269 76 P C -0.922 176.246 177.300 -0.221 0.000 1.215 76 P CA -0.167 62.882 63.100 -0.085 0.000 0.780 76 P CB 1.505 33.180 31.700 -0.041 0.000 0.898 77 A N 1.656 124.255 122.820 -0.369 0.000 2.486 77 A HA 0.516 4.836 4.320 -0.000 0.000 0.300 77 A C -0.625 176.813 177.584 -0.243 0.000 1.048 77 A CA -0.833 50.915 52.037 -0.482 0.000 0.696 77 A CB 1.456 19.662 19.000 -1.324 0.000 1.278 77 A HN 0.542 nan 8.150 nan 0.000 0.405 78 K N 1.584 121.913 120.400 -0.118 0.000 2.143 78 K HA 0.546 4.866 4.320 -0.000 0.000 0.272 78 K C -0.969 175.582 176.600 -0.081 0.000 1.001 78 K CA -0.407 55.836 56.287 -0.074 0.000 0.915 78 K CB 1.126 33.604 32.500 -0.037 0.000 1.047 78 K HN 0.430 nan 8.250 nan 0.000 0.458 79 V N 4.438 124.306 119.914 -0.077 0.000 2.313 79 V HA 0.135 4.255 4.120 -0.000 0.000 0.252 79 V C 0.881 176.913 176.094 -0.103 0.000 1.112 79 V CA -0.107 62.154 62.300 -0.064 0.000 0.984 79 V CB 0.185 31.987 31.823 -0.035 0.000 1.157 79 V HN 0.901 nan 8.190 nan 0.000 0.493 80 A N 3.531 126.232 122.820 -0.197 0.000 2.275 80 A HA 0.759 5.079 4.320 -0.000 0.000 0.212 80 A C 0.967 178.462 177.584 -0.149 0.000 1.201 80 A CA 0.727 52.607 52.037 -0.262 0.000 0.843 80 A CB 0.137 18.760 19.000 -0.628 0.000 0.873 80 A HN 1.210 nan 8.150 nan 0.000 0.492 81 A N -0.801 121.977 122.820 -0.071 0.000 2.590 81 A HA 0.592 4.912 4.320 -0.000 0.000 0.294 81 A C -1.394 176.206 177.584 0.027 0.000 1.046 81 A CA -0.431 51.599 52.037 -0.011 0.000 0.684 81 A CB 0.359 19.365 19.000 0.010 0.000 1.279 81 A HN 0.278 nan 8.150 nan 0.000 0.415 82 I N 2.563 123.143 120.570 0.017 0.000 2.495 82 I HA 0.245 4.415 4.170 -0.000 0.000 0.277 82 I C 0.246 176.357 176.117 -0.010 0.000 1.045 82 I CA -0.191 61.112 61.300 0.004 0.000 1.135 82 I CB 1.349 39.350 38.000 0.002 0.000 1.241 82 I HN 0.805 nan 8.210 nan 0.000 0.469 83 E N 3.963 124.139 120.200 -0.040 0.000 3.188 83 E HA 0.252 4.602 4.350 -0.000 0.000 0.262 83 E C -1.171 175.388 176.600 -0.069 0.000 1.341 83 E CA -0.597 55.772 56.400 -0.053 0.000 1.140 83 E CB 1.051 30.708 29.700 -0.072 0.000 1.306 83 E HN 0.399 nan 8.360 nan 0.000 0.694 84 Y N 0.466 120.634 120.300 -0.221 0.000 2.387 84 Y HA 0.256 4.806 4.550 -0.000 0.000 0.336 84 Y C -1.085 174.669 175.900 -0.244 0.000 1.067 84 Y CA -0.732 57.212 58.100 -0.260 0.000 1.114 84 Y CB 1.557 39.815 38.460 -0.337 0.000 1.208 84 Y HN 0.262 nan 8.280 nan 0.000 0.458 85 D N 7.773 127.648 120.400 -0.874 0.000 2.469 85 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 85 D C -2.096 173.726 176.300 -0.797 0.000 1.173 85 D CA -2.268 51.336 54.000 -0.661 0.000 0.882 85 D CB 2.186 42.699 40.800 -0.478 0.000 1.129 85 D HN 0.399 nan 8.370 nan 0.000 0.549 86 P HA -0.106 nan 4.420 nan 0.000 0.221 86 P C 0.480 177.710 177.300 -0.117 0.000 1.145 86 P CA 0.730 63.705 63.100 -0.207 0.000 0.795 86 P CB 0.577 32.320 31.700 0.072 0.000 0.775 87 N N 0.047 118.661 118.700 -0.145 0.000 2.353 87 N HA 0.015 4.755 4.740 -0.000 0.000 0.185 87 N C 1.072 176.544 175.510 -0.063 0.000 1.098 87 N CA 0.328 53.348 53.050 -0.051 0.000 0.872 87 N CB 0.335 38.806 38.487 -0.027 0.000 0.970 87 N HN 0.460 nan 8.380 nan 0.000 0.467 88 R N -0.997 119.412 120.500 -0.152 0.000 2.799 88 R HA 0.406 4.746 4.340 -0.000 0.000 0.270 88 R C 0.590 176.779 176.300 -0.185 0.000 1.010 88 R CA -0.606 55.419 56.100 -0.124 0.000 0.916 88 R CB 0.555 30.796 30.300 -0.099 0.000 1.228 88 R HN -0.181 nan 8.270 nan 0.000 0.469 89 S N -0.173 115.420 115.700 -0.178 0.000 2.423 89 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 89 S C 1.144 175.562 174.600 -0.303 0.000 1.014 89 S CA 0.493 58.496 58.200 -0.327 0.000 0.965 89 S CB -0.234 62.747 63.200 -0.365 0.000 0.785 89 S HN 0.710 nan 8.310 nan 0.000 0.495 90 A N 2.050 124.755 122.820 -0.191 0.000 2.450 90 A HA 0.771 5.091 4.320 -0.000 0.000 0.281 90 A C 0.219 177.705 177.584 -0.165 0.000 1.372 90 A CA -0.828 51.126 52.037 -0.139 0.000 0.886 90 A CB 0.572 19.528 19.000 -0.073 0.000 1.462 90 A HN 0.244 nan 8.150 nan 0.000 0.514 91 R N -0.493 119.935 120.500 -0.120 0.000 2.732 91 R HA 0.564 4.904 4.340 -0.000 0.000 0.278 91 R C -0.545 175.667 176.300 -0.147 0.000 0.976 91 R CA -0.568 55.446 56.100 -0.144 0.000 0.963 91 R CB 0.726 30.984 30.300 -0.070 0.000 1.150 91 R HN 0.783 nan 8.270 nan 0.000 0.478 92 I N -1.584 118.854 120.570 -0.220 0.000 2.607 92 I HA 0.782 4.952 4.170 -0.000 0.000 0.305 92 I C -0.212 175.825 176.117 -0.134 0.000 0.995 92 I CA -1.141 60.013 61.300 -0.242 0.000 1.148 92 I CB 2.117 39.781 38.000 -0.559 0.000 1.323 92 I HN 0.462 nan 8.210 nan 0.000 0.461 93 A N 6.133 128.950 122.820 -0.004 0.000 2.317 93 A HA 0.603 4.923 4.320 -0.000 0.000 0.327 93 A C -0.652 177.096 177.584 0.273 0.000 1.178 93 A CA -0.663 51.426 52.037 0.087 0.000 0.817 93 A CB 1.421 20.462 19.000 0.070 0.000 1.189 93 A HN 0.783 nan 8.150 nan 0.000 0.489 94 L N 4.662 126.043 121.223 0.264 0.000 2.255 94 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 94 L C -1.157 175.798 176.870 0.141 0.000 1.046 94 L CA -0.112 54.901 54.840 0.289 0.000 0.816 94 L CB 0.044 42.264 42.059 0.269 0.000 1.197 94 L HN 0.669 nan 8.230 nan 0.000 0.427 95 L N 4.963 126.284 121.223 0.164 0.000 2.343 95 L HA 0.334 4.674 4.340 -0.000 0.000 0.275 95 L C -0.739 176.335 176.870 0.340 0.000 1.056 95 L CA -0.824 54.114 54.840 0.163 0.000 0.804 95 L CB 1.260 43.404 42.059 0.141 0.000 1.203 95 L HN 0.527 nan 8.230 nan 0.000 0.440 96 H N 1.538 120.608 119.070 -0.000 0.000 2.632 96 H HA 0.296 4.852 4.556 0.000 0.000 0.258 96 H C -1.075 174.260 175.328 0.011 0.000 1.278 96 H CA -0.764 55.302 56.048 0.031 0.000 1.352 96 H CB 0.097 29.857 29.762 -0.003 0.000 1.418 96 H HN 0.219 nan 8.280 nan 0.000 0.513 97 Y N 2.278 122.591 120.300 0.022 0.000 2.537 97 Y HA -0.055 4.495 4.550 0.000 0.000 0.339 97 Y C 1.726 177.619 175.900 -0.011 0.000 1.066 97 Y CA -0.289 57.812 58.100 0.002 0.000 1.357 97 Y CB 0.408 38.853 38.460 -0.025 0.000 1.175 97 Y HN 0.391 nan 8.280 nan 0.000 0.525 98 V N 0.922 120.889 119.914 0.089 0.000 2.592 98 V HA -0.381 3.739 4.120 -0.000 0.000 0.262 98 V C 1.944 178.071 176.094 0.056 0.000 1.108 98 V CA 2.041 64.375 62.300 0.057 0.000 1.121 98 V CB -0.357 31.488 31.823 0.037 0.000 0.689 98 V HN 0.737 nan 8.190 nan 0.000 0.479 99 D N 0.211 120.665 120.400 0.090 0.000 2.221 99 D HA -0.017 4.623 4.640 -0.000 0.000 0.204 99 D C 1.894 178.203 176.300 0.016 0.000 0.982 99 D CA 1.850 55.882 54.000 0.053 0.000 0.857 99 D CB 0.081 40.918 40.800 0.062 0.000 0.934 99 D HN 0.626 nan 8.370 nan 0.000 0.475 100 G N 0.151 108.960 108.800 0.015 0.000 2.561 100 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.203 100 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.203 100 G C 0.253 175.111 174.900 -0.069 0.000 1.101 100 G CA 0.199 45.276 45.100 -0.037 0.000 0.711 100 G HN 0.468 nan 8.290 nan 0.000 0.511 101 E N 1.975 122.140 120.200 -0.059 0.000 2.442 101 E HA 0.361 4.711 4.350 -0.000 0.000 0.262 101 E C -0.097 176.452 176.600 -0.084 0.000 1.004 101 E CA 0.384 56.718 56.400 -0.110 0.000 0.928 101 E CB 0.237 29.835 29.700 -0.169 0.000 0.937 101 E HN 0.466 nan 8.360 nan 0.000 0.446 102 K N 3.964 124.285 120.400 -0.132 0.000 2.259 102 K HA 0.538 4.858 4.320 -0.000 0.000 0.249 102 K C -0.356 176.149 176.600 -0.159 0.000 0.942 102 K CA -0.863 55.371 56.287 -0.088 0.000 0.816 102 K CB 1.900 34.302 32.500 -0.163 0.000 1.155 102 K HN 0.584 nan 8.250 nan 0.000 0.428 103 R N 0.728 121.166 120.500 -0.103 0.000 2.733 103 R HA 0.317 4.657 4.340 -0.000 0.000 0.272 103 R C -1.511 174.723 176.300 -0.110 0.000 1.029 103 R CA -0.943 55.047 56.100 -0.183 0.000 0.888 103 R CB 0.668 30.852 30.300 -0.193 0.000 1.251 103 R HN 0.556 nan 8.270 nan 0.000 0.464 104 Y N 0.479 120.745 120.300 -0.057 0.000 2.387 104 Y HA 0.594 5.144 4.550 -0.000 0.000 0.336 104 Y C -0.069 175.775 175.900 -0.094 0.000 1.067 104 Y CA -1.233 56.825 58.100 -0.071 0.000 1.114 104 Y CB 2.143 40.522 38.460 -0.135 0.000 1.208 104 Y HN 0.488 nan 8.280 nan 0.000 0.458 105 I N 4.812 125.476 120.570 0.157 0.000 2.499 105 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 105 I C -0.771 175.385 176.117 0.066 0.000 1.048 105 I CA -1.197 60.153 61.300 0.083 0.000 1.062 105 I CB 1.284 39.357 38.000 0.121 0.000 1.238 105 I HN 0.603 nan 8.210 nan 0.000 0.426 106 I N 7.773 128.385 120.570 0.070 0.000 2.742 106 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 106 I C 0.286 176.464 176.117 0.100 0.000 1.186 106 I CA 0.019 61.362 61.300 0.071 0.000 1.417 106 I CB 0.467 38.566 38.000 0.166 0.000 1.377 106 I HN 0.860 nan 8.210 nan 0.000 0.556 107 A N 9.985 132.819 122.820 0.024 0.000 2.484 107 A HA 0.406 4.726 4.320 -0.000 0.000 0.268 107 A C -2.198 175.363 177.584 -0.039 0.000 1.114 107 A CA -1.099 50.943 52.037 0.008 0.000 0.780 107 A CB -0.519 18.472 19.000 -0.014 0.000 1.061 107 A HN 0.700 nan 8.150 nan 0.000 0.505 108 P HA 0.115 nan 4.420 nan 0.000 0.276 108 P C -0.682 176.543 177.300 -0.126 0.000 1.252 108 P CA -0.492 62.465 63.100 -0.237 0.000 0.802 108 P CB 0.701 32.233 31.700 -0.280 0.000 1.035 109 D N -0.281 120.041 120.400 -0.130 0.000 2.401 109 D HA 0.263 4.903 4.640 -0.000 0.000 0.254 109 D C 1.512 177.786 176.300 -0.043 0.000 1.192 109 D CA 1.723 55.685 54.000 -0.065 0.000 0.885 109 D CB 0.135 40.903 40.800 -0.053 0.000 1.147 109 D HN 0.693 nan 8.370 nan 0.000 0.478 110 G N 3.582 112.368 108.800 -0.023 0.000 2.490 110 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.214 110 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.214 110 G C 0.502 175.397 174.900 -0.009 0.000 1.151 110 G CA 0.005 45.097 45.100 -0.013 0.000 0.684 110 G HN 0.586 nan 8.290 nan 0.000 0.518 111 L N 2.400 123.616 121.223 -0.012 0.000 2.720 111 L HA 0.239 4.579 4.340 -0.000 0.000 0.289 111 L C 0.076 176.944 176.870 -0.004 0.000 1.232 111 L CA 1.451 56.288 54.840 -0.004 0.000 0.915 111 L CB -0.054 42.005 42.059 0.000 0.000 1.184 111 L HN 0.649 nan 8.230 nan 0.000 0.491 112 Q N 3.366 123.163 119.800 -0.004 0.000 2.458 112 Q HA 0.401 4.741 4.340 -0.000 0.000 0.282 112 Q C -0.782 175.211 176.000 -0.012 0.000 1.106 112 Q CA -1.136 54.664 55.803 -0.006 0.000 0.814 112 Q CB 2.507 31.243 28.738 -0.004 0.000 1.425 112 Q HN 0.556 nan 8.270 nan 0.000 0.437 113 V N 1.756 121.661 119.914 -0.015 0.000 2.420 113 V HA 0.178 4.298 4.120 -0.000 0.000 0.274 113 V C 1.036 177.112 176.094 -0.029 0.000 1.003 113 V CA 1.796 64.079 62.300 -0.028 0.000 1.092 113 V CB -0.517 31.290 31.823 -0.027 0.000 1.002 113 V HN 1.140 nan 8.190 nan 0.000 0.473 114 G N 3.524 112.302 108.800 -0.037 0.000 3.514 114 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.197 114 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.197 114 G C 0.179 175.061 174.900 -0.030 0.000 1.098 114 G CA -0.378 44.703 45.100 -0.032 0.000 0.884 114 G HN 0.553 nan 8.290 nan 0.000 0.433 115 Q N 0.922 120.707 119.800 -0.024 0.000 2.469 115 Q HA 0.428 4.768 4.340 -0.000 0.000 0.279 115 Q C 0.116 176.095 176.000 -0.034 0.000 1.097 115 Q CA 0.759 56.550 55.803 -0.022 0.000 0.951 115 Q CB 0.371 29.101 28.738 -0.014 0.000 1.297 115 Q HN 0.535 nan 8.270 nan 0.000 0.465 116 Q N 0.128 119.908 119.800 -0.033 0.000 2.359 116 Q HA 0.761 5.101 4.340 -0.000 0.000 0.275 116 Q C -1.380 174.591 176.000 -0.048 0.000 1.082 116 Q CA -0.652 55.119 55.803 -0.053 0.000 0.849 116 Q CB 2.545 31.255 28.738 -0.046 0.000 1.377 116 Q HN 0.451 nan 8.270 nan 0.000 0.452 117 V N 0.515 120.382 119.914 -0.079 0.000 3.226 117 V HA 0.854 4.974 4.120 -0.000 0.000 0.304 117 V C -1.806 174.243 176.094 -0.076 0.000 1.336 117 V CA -0.421 61.848 62.300 -0.051 0.000 1.066 117 V CB 2.322 34.126 31.823 -0.031 0.000 1.087 117 V HN 0.636 nan 8.190 nan 0.000 0.451 118 V N 1.385 121.292 119.914 -0.011 0.000 3.252 118 V HA 0.974 5.094 4.120 -0.000 0.000 0.294 118 V C -0.896 175.257 176.094 0.098 0.000 1.661 118 V CA 0.146 62.461 62.300 0.025 0.000 1.030 118 V CB 1.769 33.606 31.823 0.023 0.000 1.131 118 V HN 2.189 nan 8.190 nan 0.000 0.480 119 A N -0.020 122.886 122.820 0.143 0.000 2.483 119 A HA 1.074 5.394 4.320 -0.000 0.000 0.286 119 A C 0.071 177.773 177.584 0.197 0.000 1.207 119 A CA -0.271 51.903 52.037 0.229 0.000 0.764 119 A CB 1.450 20.632 19.000 0.304 0.000 1.341 119 A HN 2.777 nan 8.150 nan 0.000 0.428 120 G N -1.167 107.789 108.800 0.261 0.000 2.841 120 G HA2 0.204 4.164 3.960 -0.000 0.000 0.684 120 G HA3 0.204 4.164 3.960 -0.000 0.000 0.684 120 G C -2.625 172.242 174.900 -0.056 0.000 1.273 120 G CA -0.220 44.954 45.100 0.124 0.000 0.811 120 G HN 0.463 nan 8.290 nan 0.000 0.631 121 P HA -0.020 nan 4.420 nan 0.000 0.231 121 P C 1.119 178.262 177.300 -0.261 0.000 1.154 121 P CA 1.710 64.442 63.100 -0.612 0.000 0.762 121 P CB 0.185 31.199 31.700 -1.143 0.000 0.790 122 D N -1.097 119.242 120.400 -0.102 0.000 2.431 122 D HA 0.053 4.693 4.640 -0.000 0.000 0.235 122 D C 0.887 177.195 176.300 0.013 0.000 0.980 122 D CA 0.104 54.096 54.000 -0.014 0.000 0.912 122 D CB -1.289 39.511 40.800 -0.000 0.000 1.056 122 D HN -0.023 nan 8.370 nan 0.000 0.494 123 A N 1.830 124.658 122.820 0.014 0.000 2.609 123 A HA 0.231 4.551 4.320 -0.000 0.000 0.232 123 A C -2.143 175.461 177.584 0.033 0.000 1.041 123 A CA -0.463 51.592 52.037 0.029 0.000 0.753 123 A CB -0.695 18.331 19.000 0.043 0.000 0.966 123 A HN 0.087 nan 8.150 nan 0.000 0.510 124 P HA 0.048 nan 4.420 nan 0.000 0.263 124 P C -0.335 176.987 177.300 0.037 0.000 1.195 124 P CA 0.067 63.187 63.100 0.033 0.000 0.762 124 P CB 0.222 31.938 31.700 0.026 0.000 0.799 125 I N 5.025 125.618 120.570 0.039 0.000 2.505 125 I HA 0.114 4.284 4.170 -0.000 0.000 0.287 125 I C 0.755 176.895 176.117 0.038 0.000 1.104 125 I CA 0.635 61.960 61.300 0.042 0.000 1.387 125 I CB -1.017 37.007 38.000 0.041 0.000 1.404 125 I HN 0.610 nan 8.210 nan 0.000 0.528 126 Q N 4.427 124.253 119.800 0.043 0.000 3.349 126 Q HA 0.105 4.445 4.340 -0.000 0.000 0.159 126 Q C -0.931 175.097 176.000 0.047 0.000 0.979 126 Q CA -0.751 55.076 55.803 0.039 0.000 1.248 126 Q CB 0.051 28.806 28.738 0.028 0.000 1.740 126 Q HN 0.239 nan 8.270 nan 0.000 0.602 127 V N 2.986 122.930 119.914 0.049 0.000 3.202 127 V HA -0.112 4.008 4.120 -0.000 0.000 0.258 127 V C 1.520 177.654 176.094 0.066 0.000 1.750 127 V CA 3.367 65.699 62.300 0.055 0.000 1.639 127 V CB -0.259 31.576 31.823 0.022 0.000 0.838 127 V HN 1.676 nan 8.190 nan 0.000 0.434 128 G N 4.231 113.099 108.800 0.113 0.000 2.358 128 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 128 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 128 G C 0.202 175.170 174.900 0.114 0.000 1.073 128 G CA 0.227 45.394 45.100 0.111 0.000 0.635 128 G HN 0.951 nan 8.290 nan 0.000 0.509 129 N N 1.896 120.654 118.700 0.095 0.000 2.514 129 N HA 0.574 5.314 4.740 -0.000 0.000 0.277 129 N C 0.079 175.655 175.510 0.111 0.000 1.126 129 N CA 0.768 53.873 53.050 0.092 0.000 0.978 129 N CB 1.567 40.094 38.487 0.067 0.000 1.106 129 N HN 0.859 nan 8.380 nan 0.000 0.461 130 A N 2.217 125.123 122.820 0.144 0.000 2.330 130 A HA 0.754 5.074 4.320 -0.000 0.000 0.327 130 A C -0.776 176.912 177.584 0.174 0.000 1.155 130 A CA -0.430 51.719 52.037 0.187 0.000 0.803 130 A CB 0.538 19.708 19.000 0.282 0.000 1.208 130 A HN 0.506 nan 8.150 nan 0.000 0.477 131 L N 1.050 122.199 121.223 -0.124 0.000 2.630 131 L HA 0.601 4.941 4.340 -0.000 0.000 0.258 131 L C -2.855 173.493 176.870 -0.869 0.000 1.072 131 L CA -1.966 52.527 54.840 -0.577 0.000 0.885 131 L CB 1.060 42.984 42.059 -0.225 0.000 1.502 131 L HN 0.272 nan 8.230 nan 0.000 0.406 132 P HA 0.207 nan 4.420 nan 0.000 0.276 132 P C 0.924 178.217 177.300 -0.012 0.000 1.235 132 P CA -0.377 62.504 63.100 -0.364 0.000 0.772 132 P CB 0.560 32.179 31.700 -0.136 0.000 0.871 133 L N 3.754 124.985 121.223 0.012 0.000 2.113 133 L HA -0.266 4.074 4.340 -0.000 0.000 0.221 133 L C 2.151 179.052 176.870 0.052 0.000 1.084 133 L CA 2.341 57.205 54.840 0.040 0.000 0.787 133 L CB -0.904 41.184 42.059 0.048 0.000 0.893 133 L HN 0.578 nan 8.230 nan 0.000 0.440 134 R N -1.690 118.860 120.500 0.083 0.000 2.316 134 R HA -0.116 4.224 4.340 -0.000 0.000 0.202 134 R C 1.035 177.229 176.300 -0.177 0.000 1.029 134 R CA 0.930 57.001 56.100 -0.049 0.000 1.018 134 R CB -0.356 29.872 30.300 -0.120 0.000 0.888 134 R HN 0.198 nan 8.270 nan 0.000 0.471 135 F N 1.148 121.059 119.950 -0.064 0.000 2.708 135 F HA 0.453 4.980 4.527 -0.000 0.000 0.300 135 F C -0.032 175.741 175.800 -0.045 0.000 1.118 135 F CA -0.831 57.138 58.000 -0.053 0.000 1.307 135 F CB 0.557 39.519 39.000 -0.063 0.000 0.986 135 F HN -0.136 nan 8.300 nan 0.000 0.522 136 I N 1.327 121.950 120.570 0.088 0.000 2.389 136 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 136 I C -2.335 173.797 176.117 0.025 0.000 0.999 136 I CA -2.387 58.946 61.300 0.055 0.000 1.129 136 I CB 1.378 39.403 38.000 0.042 0.000 1.288 136 I HN -0.194 nan 8.210 nan 0.000 0.444 137 P HA -0.123 nan 4.420 nan 0.000 0.255 137 P C -0.054 177.251 177.300 0.009 0.000 1.151 137 P CA 0.149 63.256 63.100 0.012 0.000 0.767 137 P CB 0.151 31.862 31.700 0.018 0.000 0.736 138 V N 4.349 124.262 119.914 -0.001 0.000 2.644 138 V HA 0.174 4.294 4.120 -0.000 0.000 0.305 138 V C 1.505 177.602 176.094 0.006 0.000 1.053 138 V CA 2.185 64.485 62.300 -0.000 0.000 1.186 138 V CB -0.275 31.544 31.823 -0.007 0.000 0.895 138 V HN 1.002 nan 8.190 nan 0.000 0.490 139 G N 3.794 112.600 108.800 0.010 0.000 2.308 139 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.221 139 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.221 139 G C 0.435 175.346 174.900 0.018 0.000 1.032 139 G CA 0.482 45.590 45.100 0.012 0.000 0.623 139 G HN 1.753 nan 8.290 nan 0.000 0.506 140 T N 0.386 114.953 114.554 0.021 0.000 2.932 140 T HA 0.505 4.855 4.350 -0.000 0.000 0.312 140 T C 0.742 175.464 174.700 0.036 0.000 1.071 140 T CA 0.096 62.214 62.100 0.029 0.000 1.128 140 T CB 1.676 70.564 68.868 0.033 0.000 0.984 140 T HN 1.643 nan 8.240 nan 0.000 0.549 141 V N 1.166 121.105 119.914 0.041 0.000 2.546 141 V HA 0.767 4.887 4.120 -0.000 0.000 0.284 141 V C 0.359 176.503 176.094 0.083 0.000 1.050 141 V CA -0.855 61.477 62.300 0.052 0.000 0.981 141 V CB 0.632 32.480 31.823 0.041 0.000 0.990 141 V HN 0.949 nan 8.190 nan 0.000 0.474 142 V N 4.410 124.386 119.914 0.104 0.000 3.160 142 V HA 0.822 4.942 4.120 -0.000 0.000 0.310 142 V C -1.092 175.132 176.094 0.218 0.000 1.181 142 V CA -0.270 62.128 62.300 0.163 0.000 1.047 142 V CB 2.338 34.216 31.823 0.091 0.000 1.068 142 V HN 1.458 nan 8.190 nan 0.000 0.441 143 H N 1.871 120.965 119.070 0.040 0.000 2.966 143 H HA 0.698 5.254 4.556 0.000 0.000 0.330 143 H C -0.022 175.333 175.328 0.046 0.000 1.292 143 H CA -0.414 55.656 56.048 0.036 0.000 1.127 143 H CB 1.204 30.988 29.762 0.036 0.000 1.863 143 H HN 2.131 nan 8.280 nan 0.000 0.543 144 A N 0.634 123.388 122.820 -0.110 0.000 2.312 144 A HA -0.076 4.244 4.320 -0.000 0.000 0.286 144 A C -0.121 177.377 177.584 -0.145 0.000 1.425 144 A CA 0.884 52.824 52.037 -0.161 0.000 0.748 144 A CB -2.460 16.432 19.000 -0.181 0.000 1.126 144 A HN 0.555 nan 8.150 nan 0.000 0.368 145 V N 1.076 120.944 119.914 -0.077 0.000 3.170 145 V HA 0.376 4.496 4.120 -0.000 0.000 0.309 145 V C 0.981 177.070 176.094 -0.008 0.000 1.071 145 V CA -0.490 61.798 62.300 -0.020 0.000 1.063 145 V CB 1.528 33.351 31.823 -0.001 0.000 1.123 145 V HN 0.736 nan 8.190 nan 0.000 0.464 146 E N 0.133 120.366 120.200 0.055 0.000 2.232 146 E HA 0.311 4.661 4.350 -0.000 0.000 0.265 146 E C 0.139 176.767 176.600 0.046 0.000 1.001 146 E CA -0.680 55.763 56.400 0.071 0.000 0.870 146 E CB 1.781 31.587 29.700 0.176 0.000 1.175 146 E HN 0.424 nan 8.360 nan 0.000 0.407 147 L N 0.640 121.883 121.223 0.034 0.000 2.362 147 L HA 0.153 4.493 4.340 -0.000 0.000 0.204 147 L C -0.031 176.848 176.870 0.015 0.000 1.060 147 L CA 1.344 56.189 54.840 0.008 0.000 0.827 147 L CB 0.439 42.495 42.059 -0.005 0.000 1.027 147 L HN 0.468 nan 8.230 nan 0.000 0.474 148 E N 0.177 120.400 120.200 0.037 0.000 2.367 148 E HA 0.344 4.694 4.350 -0.000 0.000 0.273 148 E C -2.546 174.081 176.600 0.044 0.000 0.903 148 E CA -2.390 54.028 56.400 0.030 0.000 0.764 148 E CB 1.322 31.023 29.700 0.002 0.000 1.252 148 E HN -0.117 nan 8.360 nan 0.000 0.446 149 P HA -0.119 nan 4.420 nan 0.000 0.261 149 P C -0.261 177.011 177.300 -0.047 0.000 1.183 149 P CA 0.365 63.439 63.100 -0.044 0.000 0.761 149 P CB 0.520 32.104 31.700 -0.194 0.000 0.785 150 K N 1.089 121.492 120.400 0.004 0.000 3.610 150 K HA -0.163 4.157 4.320 -0.000 0.000 0.283 150 K C 0.547 177.373 176.600 0.377 0.000 1.210 150 K CA 1.227 57.613 56.287 0.166 0.000 1.026 150 K CB -1.897 30.519 32.500 -0.140 0.000 1.295 150 K HN 0.598 nan 8.250 nan 0.000 0.468 151 K N 1.962 122.488 120.400 0.210 0.000 2.665 151 K HA 0.182 4.502 4.320 -0.000 0.000 0.214 151 K C 0.889 177.564 176.600 0.125 0.000 1.032 151 K CA 0.596 56.966 56.287 0.139 0.000 1.198 151 K CB -0.038 32.506 32.500 0.073 0.000 0.941 151 K HN 0.480 nan 8.250 nan 0.000 0.491 152 G N 1.263 110.171 108.800 0.181 0.000 2.915 152 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.337 152 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.337 152 G C -0.305 174.596 174.900 0.002 0.000 1.477 152 G CA -0.502 44.636 45.100 0.064 0.000 0.916 152 G HN 0.424 nan 8.290 nan 0.000 0.550 153 A N -0.023 122.732 122.820 -0.109 0.000 2.388 153 A HA 0.694 5.014 4.320 -0.000 0.000 0.257 153 A C 1.077 178.464 177.584 -0.329 0.000 1.095 153 A CA 0.934 52.844 52.037 -0.212 0.000 0.791 153 A CB 0.445 19.269 19.000 -0.292 0.000 1.029 153 A HN 0.997 nan 8.150 nan 0.000 0.489 154 K N 0.949 121.225 120.400 -0.207 0.000 2.608 154 K HA 0.204 4.524 4.320 -0.000 0.000 0.209 154 K C -1.261 175.268 176.600 -0.120 0.000 1.369 154 K CA -0.247 55.932 56.287 -0.180 0.000 1.029 154 K CB 0.430 32.869 32.500 -0.102 0.000 1.139 154 K HN 0.425 nan 8.250 nan 0.000 0.623 155 L N 1.339 122.502 121.223 -0.100 0.000 2.333 155 L HA 0.530 4.870 4.340 -0.000 0.000 0.280 155 L C -0.465 176.385 176.870 -0.033 0.000 1.004 155 L CA -0.363 54.447 54.840 -0.052 0.000 0.820 155 L CB 1.473 43.516 42.059 -0.027 0.000 1.247 155 L HN 0.293 nan 8.230 nan 0.000 0.416 156 A N 4.171 126.986 122.820 -0.008 0.000 1.848 156 A HA -0.169 4.151 4.320 -0.000 0.000 0.241 156 A C 0.760 178.374 177.584 0.051 0.000 1.341 156 A CA 1.170 53.226 52.037 0.031 0.000 0.706 156 A CB -1.012 18.025 19.000 0.063 0.000 1.189 156 A HN 0.846 nan 8.150 nan 0.000 0.259 157 R N 0.329 120.849 120.500 0.033 0.000 2.526 157 R HA 0.463 4.803 4.340 -0.000 0.000 0.346 157 R C 0.676 177.001 176.300 0.042 0.000 0.926 157 R CA 0.282 56.418 56.100 0.059 0.000 1.147 157 R CB 0.480 30.785 30.300 0.009 0.000 1.629 157 R HN 1.399 nan 8.270 nan 0.000 0.516 158 A N 1.800 124.631 122.820 0.019 0.000 2.304 158 A HA 0.689 5.009 4.320 -0.000 0.000 0.271 158 A C 0.455 178.024 177.584 -0.024 0.000 1.091 158 A CA -0.250 51.779 52.037 -0.013 0.000 0.812 158 A CB 0.321 19.321 19.000 0.000 0.000 1.056 158 A HN 0.317 nan 8.150 nan 0.000 0.489 159 A N 0.423 123.189 122.820 -0.089 0.000 2.600 159 A HA 0.400 4.720 4.320 -0.000 0.000 0.244 159 A C 1.649 179.238 177.584 0.008 0.000 1.016 159 A CA 0.970 52.966 52.037 -0.069 0.000 0.778 159 A CB -1.127 17.778 19.000 -0.159 0.000 0.920 159 A HN 2.753 nan 8.150 nan 0.000 0.513 160 G N 2.706 111.510 108.800 0.005 0.000 2.337 160 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.290 160 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.290 160 G C 0.524 175.435 174.900 0.019 0.000 1.003 160 G CA 1.477 46.584 45.100 0.012 0.000 0.825 160 G HN 2.142 nan 8.290 nan 0.000 0.509 161 T N -2.447 112.120 114.554 0.022 0.000 2.912 161 T HA 0.847 5.197 4.350 -0.000 0.000 0.280 161 T C 0.046 174.772 174.700 0.043 0.000 0.989 161 T CA 0.318 62.438 62.100 0.033 0.000 0.995 161 T CB 2.363 71.253 68.868 0.037 0.000 1.077 161 T HN 1.768 nan 8.240 nan 0.000 0.531 162 S N -0.987 114.743 115.700 0.049 0.000 2.614 162 S HA 0.668 5.138 4.470 -0.000 0.000 0.280 162 S C -0.978 173.654 174.600 0.054 0.000 1.111 162 S CA -0.904 57.336 58.200 0.067 0.000 0.847 162 S CB 0.637 63.870 63.200 0.054 0.000 1.079 162 S HN 1.505 nan 8.310 nan 0.000 0.452 163 A N 0.998 123.855 122.820 0.062 0.000 2.330 163 A HA 0.891 5.211 4.320 -0.000 0.000 0.329 163 A C -0.481 177.129 177.584 0.043 0.000 1.135 163 A CA -0.757 51.306 52.037 0.043 0.000 0.817 163 A CB 1.758 20.779 19.000 0.035 0.000 1.269 163 A HN 0.931 nan 8.150 nan 0.000 0.469 164 Q N 0.685 120.503 119.800 0.030 0.000 2.413 164 Q HA 0.610 4.950 4.340 -0.000 0.000 0.276 164 Q C -1.486 174.526 176.000 0.021 0.000 1.099 164 Q CA -0.726 55.093 55.803 0.028 0.000 0.814 164 Q CB 1.500 30.252 28.738 0.023 0.000 1.379 164 Q HN 0.710 nan 8.270 nan 0.000 0.436 165 I N 3.311 123.893 120.570 0.020 0.000 2.325 165 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 165 I C 0.202 176.325 176.117 0.010 0.000 1.019 165 I CA -0.199 61.109 61.300 0.014 0.000 1.302 165 I CB 1.512 39.520 38.000 0.013 0.000 1.401 165 I HN 0.731 nan 8.210 nan 0.000 0.485 166 Q N 3.760 123.564 119.800 0.007 0.000 2.396 166 Q HA 0.324 4.664 4.340 -0.000 0.000 0.209 166 Q C 0.421 176.423 176.000 0.003 0.000 0.906 166 Q CA 0.212 56.019 55.803 0.006 0.000 0.927 166 Q CB 1.003 29.745 28.738 0.007 0.000 1.069 166 Q HN 0.964 nan 8.270 nan 0.000 0.523 167 G N -0.204 108.597 108.800 0.002 0.000 2.321 167 G HA2 0.159 4.119 3.960 -0.000 0.000 0.339 167 G HA3 0.159 4.119 3.960 -0.000 0.000 0.339 167 G C -1.239 173.659 174.900 -0.002 0.000 1.518 167 G CA -1.119 43.980 45.100 -0.003 0.000 0.994 167 G HN -0.019 nan 8.290 nan 0.000 0.668 168 R N 0.425 120.918 120.500 -0.011 0.000 2.527 168 R HA 0.872 5.212 4.340 -0.000 0.000 0.243 168 R C -0.135 176.166 176.300 0.002 0.000 1.206 168 R CA -0.762 55.332 56.100 -0.010 0.000 1.134 168 R CB 0.475 30.751 30.300 -0.039 0.000 1.347 168 R HN 0.795 nan 8.270 nan 0.000 0.580 169 E N -0.581 119.623 120.200 0.007 0.000 3.140 169 E HA 0.230 4.580 4.350 -0.000 0.000 0.381 169 E C -0.340 176.266 176.600 0.010 0.000 0.989 169 E CA 0.537 56.949 56.400 0.019 0.000 0.728 169 E CB 0.151 29.883 29.700 0.053 0.000 1.403 169 E HN 0.853 nan 8.360 nan 0.000 0.435 170 G N 4.719 113.497 108.800 -0.037 0.000 2.539 170 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.256 170 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.256 170 G C 0.490 175.293 174.900 -0.162 0.000 1.233 170 G CA 0.475 45.523 45.100 -0.088 0.000 0.936 170 G HN 0.582 nan 8.290 nan 0.000 0.571 171 D N -0.681 119.540 120.400 -0.299 0.000 2.178 171 D HA 0.136 4.776 4.640 -0.000 0.000 0.202 171 D C 1.175 177.199 176.300 -0.460 0.000 0.974 171 D CA 1.093 54.825 54.000 -0.447 0.000 0.841 171 D CB -0.083 40.337 40.800 -0.632 0.000 0.953 171 D HN 0.320 nan 8.370 nan 0.000 0.478 172 Y N -0.260 119.882 120.300 -0.263 0.000 2.330 172 Y HA 0.317 4.867 4.550 -0.000 0.000 0.341 172 Y C 0.453 176.273 175.900 -0.134 0.000 1.278 172 Y CA -1.147 56.827 58.100 -0.210 0.000 1.453 172 Y CB 0.424 38.807 38.460 -0.129 0.000 1.342 172 Y HN -0.328 nan 8.280 nan 0.000 0.590 173 V N 4.372 124.345 119.914 0.097 0.000 2.488 173 V HA 0.410 4.530 4.120 -0.000 0.000 0.293 173 V C -0.741 175.360 176.094 0.012 0.000 1.027 173 V CA -0.962 61.356 62.300 0.029 0.000 0.862 173 V CB 0.472 32.300 31.823 0.008 0.000 1.008 173 V HN 0.563 nan 8.190 nan 0.000 0.428 174 I N 7.438 128.015 120.570 0.012 0.000 2.815 174 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 174 I C 0.210 176.327 176.117 -0.000 0.000 1.209 174 I CA 1.099 62.400 61.300 0.002 0.000 1.431 174 I CB 0.270 38.275 38.000 0.009 0.000 1.351 174 I HN 0.500 nan 8.210 nan 0.000 0.585 175 L N 5.612 126.832 121.223 -0.005 0.000 2.434 175 L HA 0.570 4.910 4.340 -0.000 0.000 0.260 175 L C -0.309 176.562 176.870 0.003 0.000 0.983 175 L CA -0.964 53.876 54.840 0.001 0.000 0.820 175 L CB 2.142 44.200 42.059 -0.001 0.000 1.361 175 L HN 0.489 nan 8.230 nan 0.000 0.410 176 R N 2.495 123.000 120.500 0.008 0.000 2.265 176 R HA 0.662 5.002 4.340 -0.000 0.000 0.328 176 R C -1.071 175.236 176.300 0.012 0.000 0.969 176 R CA -0.463 55.642 56.100 0.009 0.000 0.832 176 R CB 0.806 31.112 30.300 0.011 0.000 1.139 176 R HN 0.559 nan 8.270 nan 0.000 0.457 177 L N 5.692 126.921 121.223 0.010 0.000 2.468 177 L HA 0.383 4.723 4.340 -0.000 0.000 0.254 177 L C -1.435 175.444 176.870 0.016 0.000 1.171 177 L CA -2.405 52.443 54.840 0.012 0.000 0.809 177 L CB 0.710 42.774 42.059 0.007 0.000 1.155 177 L HN 0.509 nan 8.230 nan 0.000 0.473 178 P HA -0.142 nan 4.420 nan 0.000 0.222 178 P C 0.980 178.291 177.300 0.018 0.000 1.142 178 P CA 1.029 64.142 63.100 0.021 0.000 0.788 178 P CB 0.139 31.854 31.700 0.025 0.000 0.767 179 S N -2.888 112.821 115.700 0.015 0.000 2.577 179 S HA 0.361 4.831 4.470 -0.000 0.000 0.219 179 S C 1.665 176.272 174.600 0.012 0.000 0.962 179 S CA 0.246 58.454 58.200 0.014 0.000 0.921 179 S CB -0.818 62.390 63.200 0.012 0.000 0.789 179 S HN 0.259 nan 8.310 nan 0.000 0.497 180 G N 1.368 110.175 108.800 0.012 0.000 2.212 180 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.266 180 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.266 180 G C -0.061 174.844 174.900 0.008 0.000 0.978 180 G CA 0.449 45.555 45.100 0.010 0.000 0.632 180 G HN 0.717 nan 8.290 nan 0.000 0.537 181 E N 0.044 120.248 120.200 0.007 0.000 2.436 181 E HA 0.363 4.713 4.350 -0.000 0.000 0.262 181 E C 0.099 176.702 176.600 0.005 0.000 1.063 181 E CA -0.131 56.273 56.400 0.005 0.000 0.944 181 E CB 0.127 29.830 29.700 0.005 0.000 0.950 181 E HN 0.370 nan 8.360 nan 0.000 0.444 182 L N 4.276 125.502 121.223 0.004 0.000 2.313 182 L HA 0.515 4.855 4.340 -0.000 0.000 0.283 182 L C 0.109 176.981 176.870 0.003 0.000 1.013 182 L CA -0.506 54.336 54.840 0.004 0.000 0.816 182 L CB 1.600 43.662 42.059 0.006 0.000 1.236 182 L HN 0.511 nan 8.230 nan 0.000 0.419 183 R N 2.595 123.092 120.500 -0.006 0.000 2.651 183 R HA 0.408 4.748 4.340 -0.000 0.000 0.278 183 R C -1.197 175.068 176.300 -0.058 0.000 1.010 183 R CA -0.851 55.239 56.100 -0.015 0.000 0.896 183 R CB 2.054 32.344 30.300 -0.017 0.000 1.211 183 R HN 0.452 nan 8.270 nan 0.000 0.456 184 K N 2.745 123.083 120.400 -0.104 0.000 2.276 184 K HA 0.300 4.620 4.320 -0.000 0.000 0.285 184 K C -0.856 175.425 176.600 -0.532 0.000 1.062 184 K CA -0.432 55.690 56.287 -0.276 0.000 0.918 184 K CB 1.646 33.963 32.500 -0.305 0.000 1.055 184 K HN 0.212 nan 8.250 nan 0.000 0.477 185 V N 2.589 122.304 119.914 -0.332 0.000 2.628 185 V HA 0.122 4.242 4.120 -0.000 0.000 0.306 185 V C -0.071 176.042 176.094 0.032 0.000 1.045 185 V CA -1.025 61.146 62.300 -0.214 0.000 0.905 185 V CB 1.462 33.246 31.823 -0.065 0.000 0.997 185 V HN 0.756 nan 8.190 nan 0.000 0.436 186 H N 2.077 121.226 119.070 0.132 0.000 2.852 186 H HA 0.240 4.796 4.556 -0.000 0.000 0.362 186 H C 1.316 176.739 175.328 0.158 0.000 1.122 186 H CA 1.343 57.585 56.048 0.324 0.000 1.419 186 H CB 1.442 31.322 29.762 0.197 0.000 1.401 186 H HN 0.758 nan 8.280 nan 0.000 0.609 187 G N 2.350 111.017 108.800 -0.223 0.000 2.402 187 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 187 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 187 G C 1.022 176.053 174.900 0.219 0.000 1.162 187 G CA 0.270 45.366 45.100 -0.007 0.000 0.777 187 G HN 0.662 nan 8.290 nan 0.000 0.539 188 E N -0.132 120.362 120.200 0.489 0.000 2.515 188 E HA -0.010 4.340 4.350 -0.000 0.000 0.201 188 E C 0.373 177.137 176.600 0.272 0.000 1.071 188 E CA -0.075 56.523 56.400 0.330 0.000 0.880 188 E CB -0.488 29.351 29.700 0.231 0.000 0.828 188 E HN 0.217 nan 8.360 nan 0.000 0.540 189 C N 1.799 121.262 119.300 0.271 0.000 2.482 189 C HA 0.175 4.635 4.460 -0.000 0.000 0.378 189 C C 0.617 175.756 174.990 0.248 0.000 1.284 189 C CA -0.720 58.449 59.018 0.251 0.000 1.826 189 C CB -1.316 26.539 27.740 0.192 0.000 2.473 189 C HN 0.195 nan 8.230 nan 0.000 0.562 190 Y N 1.542 121.951 120.300 0.182 0.000 2.314 190 Y HA 0.483 5.033 4.550 -0.000 0.000 0.334 190 Y C 0.623 176.578 175.900 0.091 0.000 1.266 190 Y CA 0.391 58.589 58.100 0.163 0.000 1.391 190 Y CB 0.714 39.319 38.460 0.243 0.000 1.306 190 Y HN 0.788 nan 8.280 nan 0.000 0.558 191 A N 1.369 124.287 122.820 0.163 0.000 2.518 191 A HA 0.391 4.711 4.320 -0.000 0.000 0.295 191 A C -0.793 176.796 177.584 0.008 0.000 1.052 191 A CA -0.629 51.436 52.037 0.046 0.000 0.824 191 A CB 0.580 19.594 19.000 0.023 0.000 1.325 191 A HN 0.586 nan 8.150 nan 0.000 0.394 192 T N 1.470 115.962 114.554 -0.104 0.000 2.832 192 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 192 T C 0.271 175.013 174.700 0.070 0.000 0.968 192 T CA 0.216 62.284 62.100 -0.053 0.000 1.107 192 T CB 0.458 69.281 68.868 -0.075 0.000 0.916 192 T HN 1.783 nan 8.240 nan 0.000 0.517 193 V N 6.058 126.070 119.914 0.164 0.000 2.599 193 V HA 0.562 4.682 4.120 -0.000 0.000 0.300 193 V C 0.775 177.017 176.094 0.246 0.000 1.034 193 V CA 1.640 64.052 62.300 0.187 0.000 1.115 193 V CB -0.531 31.358 31.823 0.109 0.000 0.934 193 V HN 1.518 nan 8.190 nan 0.000 0.485 194 G N 4.165 113.084 108.800 0.199 0.000 2.440 194 G HA2 0.458 4.418 3.960 -0.000 0.000 0.684 194 G HA3 0.458 4.418 3.960 -0.000 0.000 0.684 194 G C -0.500 174.370 174.900 -0.051 0.000 1.309 194 G CA -0.292 44.837 45.100 0.048 0.000 0.931 194 G HN 1.856 nan 8.290 nan 0.000 0.612 195 A N -0.660 122.084 122.820 -0.127 0.000 2.286 195 A HA 0.761 5.081 4.320 -0.000 0.000 0.286 195 A C 1.635 179.051 177.584 -0.279 0.000 1.097 195 A CA 0.414 52.377 52.037 -0.123 0.000 0.821 195 A CB 1.195 20.162 19.000 -0.055 0.000 1.076 195 A HN 1.789 nan 8.150 nan 0.000 0.490 196 V N 1.485 121.292 119.914 -0.179 0.000 2.407 196 V HA 0.151 4.271 4.120 -0.000 0.000 0.248 196 V C 1.540 177.561 176.094 -0.123 0.000 1.055 196 V CA 1.738 63.936 62.300 -0.171 0.000 1.049 196 V CB -2.081 29.728 31.823 -0.023 0.000 0.662 196 V HN 2.034 nan 8.190 nan 0.000 0.455 197 G N 0.013 108.769 108.800 -0.074 0.000 2.758 197 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 197 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 197 G C 0.138 175.032 174.900 -0.009 0.000 1.389 197 G CA 0.195 45.271 45.100 -0.040 0.000 0.845 197 G HN 1.026 nan 8.290 nan 0.000 0.572 198 N N -1.806 116.904 118.700 0.017 0.000 2.815 198 N HA -0.084 4.656 4.740 -0.000 0.000 0.248 198 N C 1.420 176.976 175.510 0.077 0.000 1.110 198 N CA 1.319 54.400 53.050 0.053 0.000 0.699 198 N CB -1.200 37.313 38.487 0.043 0.000 1.040 198 N HN 2.134 nan 8.380 nan 0.000 0.555 199 A N -0.278 122.574 122.820 0.054 0.000 2.121 199 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 199 A C 1.749 179.379 177.584 0.076 0.000 1.154 199 A CA 1.456 53.531 52.037 0.063 0.000 0.679 199 A CB -0.115 18.905 19.000 0.034 0.000 0.795 199 A HN 0.612 nan 8.150 nan 0.000 0.458 200 D N -0.789 119.654 120.400 0.072 0.000 2.123 200 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 200 D C 1.564 177.903 176.300 0.065 0.000 0.992 200 D CA 1.718 55.750 54.000 0.053 0.000 0.833 200 D CB -0.336 40.492 40.800 0.047 0.000 0.954 200 D HN 0.717 nan 8.370 nan 0.000 0.455 201 H N 2.089 121.176 119.070 0.029 0.000 2.294 201 H HA -0.276 4.280 4.556 -0.000 0.000 0.282 201 H C 1.931 177.273 175.328 0.024 0.000 1.128 201 H CA 3.108 59.179 56.048 0.038 0.000 1.161 201 H CB -0.259 29.529 29.762 0.043 0.000 1.354 201 H HN 0.207 nan 8.280 nan 0.000 0.474 202 K N -0.581 119.770 120.400 -0.082 0.000 2.366 202 K HA -0.171 4.149 4.320 -0.000 0.000 0.202 202 K C 0.927 177.436 176.600 -0.152 0.000 1.045 202 K CA 1.862 58.071 56.287 -0.131 0.000 0.934 202 K CB -0.067 32.426 32.500 -0.011 0.000 0.746 202 K HN 0.410 nan 8.250 nan 0.000 0.470 203 N N 1.522 120.145 118.700 -0.129 0.000 2.280 203 N HA 0.111 4.851 4.740 -0.000 0.000 0.192 203 N C 0.514 175.952 175.510 -0.120 0.000 1.109 203 N CA 0.074 53.062 53.050 -0.104 0.000 0.855 203 N CB 0.010 38.456 38.487 -0.069 0.000 0.974 203 N HN 0.456 nan 8.380 nan 0.000 0.482 204 I N -1.022 119.448 120.570 -0.165 0.000 2.618 204 I HA 0.144 4.314 4.170 -0.000 0.000 0.284 204 I C -0.217 175.836 176.117 -0.106 0.000 1.146 204 I CA -0.316 60.911 61.300 -0.122 0.000 1.425 204 I CB 0.536 38.475 38.000 -0.102 0.000 1.383 204 I HN -0.381 nan 8.210 nan 0.000 0.562 205 V N 7.624 127.493 119.914 -0.074 0.000 2.313 205 V HA 0.191 4.311 4.120 -0.000 0.000 0.278 205 V C 1.114 177.189 176.094 -0.032 0.000 1.017 205 V CA -0.527 61.737 62.300 -0.060 0.000 0.823 205 V CB 1.126 32.918 31.823 -0.052 0.000 1.010 205 V HN 0.837 nan 8.190 nan 0.000 0.443 206 L N 3.637 124.835 121.223 -0.042 0.000 1.991 206 L HA -0.182 4.158 4.340 -0.000 0.000 0.221 206 L C 2.155 179.001 176.870 -0.039 0.000 1.079 206 L CA 2.402 57.212 54.840 -0.051 0.000 0.778 206 L CB -0.689 41.327 42.059 -0.071 0.000 0.893 206 L HN 0.930 nan 8.230 nan 0.000 0.437 207 G N -0.372 108.418 108.800 -0.015 0.000 2.659 207 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.212 207 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.212 207 G C 0.371 175.278 174.900 0.011 0.000 1.226 207 G CA 0.318 45.446 45.100 0.047 0.000 0.739 207 G HN 0.478 nan 8.290 nan 0.000 0.528 208 K N 0.395 120.749 120.400 -0.077 0.000 2.313 208 K HA 0.893 5.213 4.320 -0.000 0.000 0.235 208 K C 1.314 177.838 176.600 -0.126 0.000 1.035 208 K CA -0.020 56.208 56.287 -0.099 0.000 0.868 208 K CB 1.832 34.246 32.500 -0.142 0.000 1.232 208 K HN 0.707 nan 8.250 nan 0.000 0.459 209 A N 1.157 123.916 122.820 -0.100 0.000 1.929 209 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 209 A C 1.230 178.740 177.584 -0.123 0.000 1.176 209 A CA 1.351 53.337 52.037 -0.085 0.000 0.628 209 A CB -1.047 17.924 19.000 -0.049 0.000 0.816 209 A HN 0.809 nan 8.150 nan 0.000 0.444 210 G N -2.940 105.758 108.800 -0.171 0.000 2.653 210 G HA2 0.347 4.307 3.960 -0.000 0.000 0.265 210 G HA3 0.347 4.307 3.960 -0.000 0.000 0.265 210 G C 0.598 175.155 174.900 -0.572 0.000 1.237 210 G CA 0.498 45.450 45.100 -0.246 0.000 0.946 210 G HN 0.818 nan 8.290 nan 0.000 0.522 211 R N -2.263 117.548 120.500 -1.147 0.000 3.594 211 R HA -0.253 4.087 4.340 -0.000 0.000 0.317 211 R C 1.901 178.012 176.300 -0.314 0.000 0.681 211 R CA 2.408 57.777 56.100 -1.219 0.000 1.656 211 R CB -1.732 27.863 30.300 -1.174 0.000 1.720 211 R HN 0.498 nan 8.270 nan 0.000 0.480 212 S N -0.622 114.952 115.700 -0.210 0.000 2.461 212 S HA 0.141 4.611 4.470 -0.000 0.000 0.228 212 S C 1.393 176.009 174.600 0.028 0.000 1.005 212 S CA 0.724 58.894 58.200 -0.051 0.000 0.942 212 S CB -0.004 63.168 63.200 -0.048 0.000 0.776 212 S HN 0.349 nan 8.310 nan 0.000 0.514 213 R N 0.363 120.870 120.500 0.012 0.000 2.064 213 R HA 0.114 4.454 4.340 -0.000 0.000 0.221 213 R C 1.670 178.146 176.300 0.292 0.000 1.136 213 R CA 0.768 56.952 56.100 0.139 0.000 0.980 213 R CB -1.187 29.202 30.300 0.148 0.000 0.876 213 R HN 0.469 nan 8.270 nan 0.000 0.437 214 W N 1.343 122.701 121.300 0.097 0.000 2.361 214 W HA -0.098 4.562 4.660 -0.000 0.000 0.270 214 W C 0.569 177.166 176.519 0.130 0.000 1.210 214 W CA 0.522 57.938 57.345 0.119 0.000 1.174 214 W CB -0.762 28.762 29.460 0.106 0.000 1.131 214 W HN -0.027 nan 8.180 nan 0.000 0.575 215 L N 0.630 122.050 121.223 0.329 0.000 2.843 215 L HA 0.360 4.700 4.340 -0.000 0.000 0.234 215 L C 1.564 178.549 176.870 0.192 0.000 1.264 215 L CA -0.410 54.573 54.840 0.238 0.000 1.052 215 L CB -0.320 41.854 42.059 0.192 0.000 1.372 215 L HN -0.026 nan 8.230 nan 0.000 0.466 216 G N 1.346 110.263 108.800 0.195 0.000 2.344 216 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.311 216 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.311 216 G C 0.620 175.609 174.900 0.149 0.000 0.765 216 G CA 0.602 45.798 45.100 0.159 0.000 0.836 216 G HN 0.556 nan 8.290 nan 0.000 0.488 217 R N 0.365 120.956 120.500 0.152 0.000 2.287 217 R HA 0.217 4.557 4.340 -0.000 0.000 0.316 217 R C 0.725 177.115 176.300 0.151 0.000 1.050 217 R CA -0.799 55.395 56.100 0.158 0.000 0.983 217 R CB 0.866 31.254 30.300 0.147 0.000 1.140 217 R HN 0.240 nan 8.270 nan 0.000 0.528 218 R N 2.335 122.940 120.500 0.175 0.000 2.893 218 R HA 0.141 4.481 4.340 -0.000 0.000 0.279 218 R C -1.961 174.421 176.300 0.137 0.000 1.076 218 R CA -1.317 54.879 56.100 0.159 0.000 1.203 218 R CB -0.191 30.224 30.300 0.190 0.000 1.137 218 R HN 0.374 nan 8.270 nan 0.000 0.541 219 P HA -0.004 nan 4.420 nan 0.000 0.269 219 P C -0.969 176.220 177.300 -0.185 0.000 1.209 219 P CA 0.295 63.383 63.100 -0.019 0.000 0.776 219 P CB 0.440 32.125 31.700 -0.025 0.000 0.876 220 H N 1.326 120.119 119.070 -0.461 0.000 2.595 220 H HA 0.400 4.956 4.556 0.000 0.000 0.313 220 H C -0.734 174.139 175.328 -0.758 0.000 1.023 220 H CA -0.895 54.516 56.048 -1.062 0.000 1.218 220 H CB 0.879 30.284 29.762 -0.594 0.000 1.403 220 H HN 0.093 nan 8.280 nan 0.000 0.477 221 V N 6.394 125.836 119.914 -0.786 0.000 2.546 221 V HA 0.260 4.380 4.120 -0.000 0.000 0.284 221 V C 0.211 176.190 176.094 -0.192 0.000 1.050 221 V CA -0.363 61.749 62.300 -0.314 0.000 0.981 221 V CB 0.781 32.486 31.823 -0.197 0.000 0.990 221 V HN 0.885 nan 8.190 nan 0.000 0.474 222 R N 3.753 124.171 120.500 -0.136 0.000 2.738 222 R HA 0.269 4.609 4.340 -0.000 0.000 0.268 222 R C 1.352 177.460 176.300 -0.320 0.000 1.062 222 R CA 0.341 56.346 56.100 -0.159 0.000 1.158 222 R CB 0.242 30.469 30.300 -0.123 0.000 1.046 222 R HN 0.914 nan 8.270 nan 0.000 0.493 223 G N 1.178 109.644 108.800 -0.556 0.000 2.770 223 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.212 223 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.212 223 G C 0.028 174.623 174.900 -0.508 0.000 1.357 223 G CA 0.496 44.803 45.100 -1.323 0.000 0.837 223 G HN 0.728 nan 8.290 nan 0.000 0.610 224 A N -0.293 122.423 122.820 -0.174 0.000 2.540 224 A HA 0.515 4.835 4.320 -0.000 0.000 0.264 224 A C 1.027 178.560 177.584 -0.084 0.000 1.080 224 A CA 1.475 53.488 52.037 -0.040 0.000 0.776 224 A CB -0.408 18.597 19.000 0.008 0.000 1.011 224 A HN 1.963 nan 8.150 nan 0.000 0.514 225 A N 2.393 125.169 122.820 -0.073 0.000 3.370 225 A HA 0.114 4.434 4.320 -0.000 0.000 0.198 225 A C 0.603 178.156 177.584 -0.050 0.000 1.513 225 A CA 0.501 52.499 52.037 -0.065 0.000 1.265 225 A CB -1.132 17.814 19.000 -0.089 0.000 0.913 225 A HN 0.656 nan 8.150 nan 0.000 0.394 226 M N 0.926 120.489 119.600 -0.061 0.000 2.012 226 M HA 0.411 4.891 4.480 -0.000 0.000 0.248 226 M C 0.124 176.423 176.300 -0.002 0.000 1.238 226 M CA -0.171 55.112 55.300 -0.027 0.000 0.980 226 M CB -0.035 32.554 32.600 -0.019 0.000 1.346 226 M HN 0.453 nan 8.290 nan 0.000 0.511 227 N N -0.491 118.214 118.700 0.008 0.000 2.483 227 N HA 0.324 5.064 4.740 -0.000 0.000 0.285 227 N C -2.211 173.313 175.510 0.022 0.000 1.210 227 N CA -1.290 51.768 53.050 0.013 0.000 0.931 227 N CB 0.368 38.858 38.487 0.006 0.000 1.220 227 N HN 0.241 nan 8.380 nan 0.000 0.542 228 P HA -0.238 nan 4.420 nan 0.000 0.218 228 P C 1.022 178.323 177.300 0.001 0.000 1.152 228 P CA 1.224 64.334 63.100 0.015 0.000 0.857 228 P CB 0.114 31.820 31.700 0.010 0.000 0.787 229 V N -1.782 118.131 119.914 -0.002 0.000 2.358 229 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 229 V C 1.895 177.976 176.094 -0.022 0.000 1.047 229 V CA 2.056 64.349 62.300 -0.010 0.000 1.035 229 V CB -1.342 30.478 31.823 -0.006 0.000 0.658 229 V HN 0.072 nan 8.190 nan 0.000 0.452 230 D N -0.943 119.450 120.400 -0.011 0.000 2.084 230 D HA -0.031 4.609 4.640 -0.000 0.000 0.199 230 D C 1.015 177.294 176.300 -0.034 0.000 0.981 230 D CA 1.444 55.433 54.000 -0.017 0.000 0.841 230 D CB -0.090 40.713 40.800 0.004 0.000 0.997 230 D HN 0.511 nan 8.370 nan 0.000 0.454 231 H N -0.326 118.671 119.070 -0.121 0.000 2.731 231 H HA 0.162 4.718 4.556 0.000 0.000 0.368 231 H C -1.839 173.422 175.328 -0.112 0.000 1.168 231 H CA -1.732 54.213 56.048 -0.173 0.000 1.181 231 H CB 3.138 32.793 29.762 -0.179 0.000 1.743 231 H HN -0.213 nan 8.280 nan 0.000 0.547 232 P HA -0.031 nan 4.420 nan 0.000 0.231 232 P C 0.614 178.059 177.300 0.240 0.000 1.168 232 P CA 1.144 64.212 63.100 -0.054 0.000 0.779 232 P CB 0.345 31.940 31.700 -0.174 0.000 0.844 233 H N -0.548 118.690 119.070 0.280 0.000 2.551 233 H HA 0.160 4.716 4.556 -0.000 0.000 0.266 233 H C 1.419 176.787 175.328 0.066 0.000 0.964 233 H CA -0.493 55.651 56.048 0.159 0.000 1.180 233 H CB 0.094 29.936 29.762 0.133 0.000 1.408 233 H HN 0.160 nan 8.280 nan 0.000 0.563 234 G N 0.418 109.338 108.800 0.201 0.000 2.760 234 G HA2 0.250 4.210 3.960 -0.000 0.000 0.236 234 G HA3 0.250 4.210 3.960 -0.000 0.000 0.236 234 G C 0.680 175.609 174.900 0.049 0.000 1.243 234 G CA 0.360 45.513 45.100 0.088 0.000 0.850 234 G HN 0.588 nan 8.290 nan 0.000 0.595 235 G N -0.736 108.079 108.800 0.024 0.000 2.466 235 G HA2 0.448 4.408 3.960 -0.000 0.000 0.218 235 G HA3 0.448 4.408 3.960 -0.000 0.000 0.218 235 G C 0.865 175.767 174.900 0.003 0.000 1.237 235 G CA 0.749 45.856 45.100 0.012 0.000 0.954 235 G HN 2.824 nan 8.290 nan 0.000 0.580 236 G N -0.195 108.606 108.800 0.001 0.000 2.487 236 G HA2 0.086 4.046 3.960 -0.000 0.000 0.243 236 G HA3 0.086 4.046 3.960 -0.000 0.000 0.243 236 G C 0.017 174.914 174.900 -0.006 0.000 0.918 236 G CA 1.088 46.185 45.100 -0.005 0.000 1.260 236 G HN 1.121 nan 8.290 nan 0.000 0.408 237 E N 0.754 120.951 120.200 -0.005 0.000 2.406 237 E HA 0.398 4.748 4.350 -0.000 0.000 0.247 237 E C 0.991 177.587 176.600 -0.007 0.000 1.160 237 E CA 1.143 57.540 56.400 -0.005 0.000 0.950 237 E CB -0.003 29.695 29.700 -0.004 0.000 0.993 237 E HN 1.889 nan 8.360 nan 0.000 0.472 238 G N 3.428 112.223 108.800 -0.008 0.000 3.373 238 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.685 238 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.685 238 G C -0.199 174.694 174.900 -0.012 0.000 1.166 238 G CA -0.577 44.517 45.100 -0.010 0.000 1.063 238 G HN 0.643 nan 8.290 nan 0.000 0.481 239 R N 0.283 120.775 120.500 -0.014 0.000 3.463 239 R HA 0.225 4.565 4.340 -0.000 0.000 0.150 239 R C 0.553 176.842 176.300 -0.019 0.000 0.738 239 R CA 2.162 58.252 56.100 -0.017 0.000 0.847 239 R CB -0.228 30.062 30.300 -0.017 0.000 1.077 239 R HN 2.221 nan 8.270 nan 0.000 0.301 240 A N 5.677 128.484 122.820 -0.022 0.000 2.556 240 A HA 0.726 5.046 4.320 -0.000 0.000 0.294 240 A C -2.537 175.025 177.584 -0.038 0.000 1.091 240 A CA -1.199 50.822 52.037 -0.026 0.000 0.704 240 A CB 1.527 20.513 19.000 -0.023 0.000 1.300 240 A HN 0.735 nan 8.150 nan 0.000 0.406 241 P HA 0.468 nan 4.420 nan 0.000 0.293 241 P C 0.412 177.655 177.300 -0.095 0.000 1.300 241 P CA -0.325 62.738 63.100 -0.061 0.000 0.792 241 P CB 1.537 33.209 31.700 -0.047 0.000 0.925 242 R N 3.499 123.905 120.500 -0.156 0.000 3.338 242 R HA -0.255 4.085 4.340 -0.000 0.000 0.618 242 R C 1.486 177.664 176.300 -0.205 0.000 0.284 242 R CA 2.900 58.825 56.100 -0.293 0.000 0.902 242 R CB -1.897 28.239 30.300 -0.273 0.000 0.624 242 R HN 0.922 nan 8.270 nan 0.000 0.363 243 G N -2.221 106.492 108.800 -0.145 0.000 2.507 243 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.205 243 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.205 243 G C -0.723 174.139 174.900 -0.064 0.000 0.996 243 G CA 0.143 45.195 45.100 -0.081 0.000 0.776 243 G HN 0.486 nan 8.290 nan 0.000 0.532 244 R N -0.489 119.961 120.500 -0.084 0.000 1.156 244 R HA -0.097 4.243 4.340 -0.000 0.000 0.422 244 R C -3.259 173.034 176.300 -0.012 0.000 1.346 244 R CA 1.048 57.123 56.100 -0.040 0.000 1.139 244 R CB -0.748 29.542 30.300 -0.017 0.000 3.355 244 R HN 0.300 nan 8.270 nan 0.000 0.502 245 P HA 0.369 nan 4.420 nan 0.000 0.310 245 P C -2.592 174.758 177.300 0.082 0.000 1.553 245 P CA -1.578 61.539 63.100 0.029 0.000 1.179 245 P CB 1.802 33.531 31.700 0.048 0.000 1.175 246 P HA -0.009 nan 4.420 nan 0.000 0.244 246 P C -0.691 176.776 177.300 0.278 0.000 1.080 246 P CA 1.431 64.663 63.100 0.221 0.000 0.794 246 P CB -0.232 31.559 31.700 0.152 0.000 0.689 247 A N 3.091 126.147 122.820 0.394 0.000 2.435 247 A HA 0.765 5.085 4.320 -0.000 0.000 0.296 247 A C 0.177 177.593 177.584 -0.281 0.000 1.147 247 A CA -0.230 51.839 52.037 0.054 0.000 0.775 247 A CB 1.225 20.231 19.000 0.011 0.000 1.340 247 A HN 0.431 nan 8.150 nan 0.000 0.427 248 S N 0.258 115.581 115.700 -0.629 0.000 2.669 248 S HA 0.485 4.955 4.470 -0.000 0.000 0.270 248 S C -1.699 172.314 174.600 -0.979 0.000 1.225 248 S CA -0.653 57.015 58.200 -0.887 0.000 0.991 248 S CB 0.789 62.931 63.200 -1.764 0.000 0.987 248 S HN 0.516 nan 8.310 nan 0.000 0.552 249 P HA -0.064 nan 4.420 nan 0.000 0.225 249 P C 0.497 177.133 177.300 -1.106 0.000 1.148 249 P CA 1.080 63.356 63.100 -1.372 0.000 0.779 249 P CB -0.038 31.002 31.700 -1.100 0.000 0.780 250 W N -0.405 120.549 121.300 -0.576 0.000 3.290 250 W HA 0.331 4.991 4.660 -0.000 0.000 0.287 250 W C 1.130 177.416 176.519 -0.388 0.000 1.288 250 W CA 0.795 57.903 57.345 -0.396 0.000 1.725 250 W CB -0.643 28.670 29.460 -0.245 0.000 1.103 250 W HN 0.174 nan 8.180 nan 0.000 0.670 251 G N 0.657 109.222 108.800 -0.392 0.000 2.132 251 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.228 251 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.228 251 G C -0.191 174.697 174.900 -0.021 0.000 1.000 251 G CA -0.094 44.891 45.100 -0.191 0.000 0.693 251 G HN 0.257 nan 8.290 nan 0.000 0.515 252 W N 0.100 121.454 121.300 0.090 0.000 2.761 252 W HA 0.732 5.392 4.660 -0.000 0.000 0.340 252 W C 0.199 176.772 176.519 0.091 0.000 1.072 252 W CA -1.596 55.801 57.345 0.087 0.000 1.215 252 W CB 0.613 30.129 29.460 0.093 0.000 1.420 252 W HN 0.123 nan 8.180 nan 0.000 0.519 253 Q N 1.327 121.393 119.800 0.442 0.000 2.333 253 Q HA -0.036 4.304 4.340 -0.000 0.000 0.299 253 Q C 0.744 177.033 176.000 0.481 0.000 1.067 253 Q CA 0.810 56.817 55.803 0.340 0.000 0.943 253 Q CB 1.159 30.032 28.738 0.224 0.000 1.233 253 Q HN 0.601 nan 8.270 nan 0.000 0.401 254 T N 0.680 115.439 114.554 0.341 0.000 3.044 254 T HA 0.058 4.408 4.350 -0.000 0.000 0.260 254 T C -0.191 174.647 174.700 0.229 0.000 1.019 254 T CA -0.110 62.209 62.100 0.365 0.000 0.921 254 T CB 0.373 69.413 68.868 0.288 0.000 1.053 254 T HN 0.153 nan 8.240 nan 0.000 0.533 255 K N 1.569 122.075 120.400 0.177 0.000 2.300 255 K HA 0.520 4.840 4.320 -0.000 0.000 0.264 255 K C 1.194 177.854 176.600 0.099 0.000 1.083 255 K CA 0.105 56.465 56.287 0.120 0.000 0.958 255 K CB 0.396 32.954 32.500 0.096 0.000 1.318 255 K HN 0.303 nan 8.250 nan 0.000 0.448 256 G N 2.410 111.262 108.800 0.087 0.000 2.377 256 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.250 256 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.250 256 G C 0.356 175.287 174.900 0.052 0.000 1.039 256 G CA 0.145 45.282 45.100 0.061 0.000 0.625 256 G HN 0.559 nan 8.290 nan 0.000 0.526 257 L N 2.326 123.590 121.223 0.068 0.000 2.891 257 L HA 0.117 4.457 4.340 -0.000 0.000 0.290 257 L C 0.933 177.805 176.870 0.004 0.000 1.093 257 L CA 0.090 54.958 54.840 0.046 0.000 1.108 257 L CB -0.204 41.902 42.059 0.078 0.000 1.488 257 L HN 0.246 nan 8.230 nan 0.000 0.447 258 K N 2.905 123.302 120.400 -0.004 0.000 2.527 258 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 258 K C 0.404 176.969 176.600 -0.058 0.000 0.981 258 K CA 0.537 56.809 56.287 -0.025 0.000 1.009 258 K CB 0.423 32.913 32.500 -0.018 0.000 0.895 258 K HN 0.536 nan 8.250 nan 0.000 0.493 259 T N 3.215 117.721 114.554 -0.080 0.000 3.296 259 T HA 0.338 4.688 4.350 -0.000 0.000 0.333 259 T C -1.462 173.175 174.700 -0.104 0.000 1.280 259 T CA -0.992 61.035 62.100 -0.121 0.000 1.558 259 T CB -0.055 68.686 68.868 -0.212 0.000 0.929 259 T HN 0.693 nan 8.240 nan 0.000 0.596 260 R N 1.325 121.779 120.500 -0.076 0.000 2.564 260 R HA 0.555 4.895 4.340 -0.000 0.000 0.284 260 R C -0.729 175.537 176.300 -0.057 0.000 1.031 260 R CA -1.023 55.039 56.100 -0.063 0.000 0.904 260 R CB 0.818 31.091 30.300 -0.045 0.000 1.199 260 R HN 0.213 nan 8.270 nan 0.000 0.443 261 K N 3.162 123.528 120.400 -0.056 0.000 2.438 261 K HA -0.141 4.179 4.320 -0.000 0.000 0.270 261 K C 0.237 176.813 176.600 -0.041 0.000 1.095 261 K CA 0.530 56.788 56.287 -0.048 0.000 1.174 261 K CB 0.415 32.891 32.500 -0.041 0.000 0.830 261 K HN 0.718 nan 8.250 nan 0.000 0.487 262 R N 3.108 123.584 120.500 -0.039 0.000 2.083 262 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 262 R C 1.166 177.445 176.300 -0.035 0.000 1.137 262 R CA 1.619 57.698 56.100 -0.035 0.000 0.951 262 R CB -0.088 30.193 30.300 -0.031 0.000 0.851 262 R HN 0.535 nan 8.270 nan 0.000 0.434 263 R N 1.283 121.763 120.500 -0.033 0.000 2.752 263 R HA 0.087 4.427 4.340 -0.000 0.000 0.279 263 R C -0.107 176.173 176.300 -0.034 0.000 1.212 263 R CA -0.083 55.997 56.100 -0.034 0.000 1.169 263 R CB 0.165 30.448 30.300 -0.028 0.000 1.286 263 R HN 0.032 nan 8.270 nan 0.000 0.564 264 K N 2.230 122.609 120.400 -0.035 0.000 2.379 264 K HA 0.074 4.394 4.320 -0.000 0.000 0.284 264 K C -1.334 175.243 176.600 -0.039 0.000 1.044 264 K CA -1.535 54.735 56.287 -0.029 0.000 0.974 264 K CB 0.880 33.366 32.500 -0.024 0.000 0.962 264 K HN -0.083 nan 8.250 nan 0.000 0.474 265 P HA -0.212 nan 4.420 nan 0.000 0.218 265 P C 1.143 178.407 177.300 -0.060 0.000 1.148 265 P CA 1.246 64.317 63.100 -0.048 0.000 0.822 265 P CB 0.083 31.782 31.700 -0.001 0.000 0.784 266 S N -0.767 114.943 115.700 0.016 0.000 2.444 266 S HA -0.154 4.316 4.470 -0.000 0.000 0.244 266 S C 1.417 176.035 174.600 0.030 0.000 1.025 266 S CA 1.264 59.514 58.200 0.084 0.000 0.995 266 S CB -1.264 61.972 63.200 0.059 0.000 0.781 266 S HN 0.182 nan 8.310 nan 0.000 0.496 267 S N 0.882 116.531 115.700 -0.084 0.000 2.423 267 S HA 0.378 4.848 4.470 -0.000 0.000 0.244 267 S C 1.034 175.419 174.600 -0.360 0.000 1.267 267 S CA -0.101 58.020 58.200 -0.133 0.000 0.988 267 S CB -0.216 62.917 63.200 -0.112 0.000 0.978 267 S HN 0.585 nan 8.310 nan 0.000 0.506 268 R N -1.304 118.995 120.500 -0.334 0.000 3.995 268 R HA -0.194 4.146 4.340 -0.000 0.000 0.445 268 R C -0.298 175.674 176.300 -0.548 0.000 0.997 268 R CA 1.683 57.481 56.100 -0.504 0.000 1.513 268 R CB -1.436 28.395 30.300 -0.782 0.000 2.145 268 R HN 0.527 nan 8.270 nan 0.000 0.533 269 F N -0.268 119.649 119.950 -0.055 0.000 2.772 269 F HA 0.310 4.837 4.527 -0.000 0.000 0.316 269 F C 0.383 176.123 175.800 -0.100 0.000 1.114 269 F CA -0.789 57.140 58.000 -0.118 0.000 1.191 269 F CB 0.452 39.334 39.000 -0.197 0.000 1.065 269 F HN -0.095 nan 8.300 nan 0.000 0.534 270 I N -0.762 119.837 120.570 0.050 0.000 2.910 270 I HA 0.716 4.886 4.170 -0.000 0.000 0.310 270 I C -0.128 175.993 176.117 0.008 0.000 1.043 270 I CA -1.873 59.441 61.300 0.023 0.000 1.053 270 I CB 1.896 39.899 38.000 0.006 0.000 1.242 270 I HN 0.126 nan 8.210 nan 0.000 0.452 271 I N 0.540 121.114 120.570 0.006 0.000 2.686 271 I HA 0.742 4.912 4.170 -0.000 0.000 0.287 271 I C -0.359 175.760 176.117 0.003 0.000 1.745 271 I CA 0.092 61.394 61.300 0.003 0.000 0.782 271 I CB -0.197 37.808 38.000 0.008 0.000 1.774 271 I HN 1.052 nan 8.210 nan 0.000 0.517 272 A N 1.522 124.343 122.820 0.001 0.000 3.461 272 A HA 0.872 5.192 4.320 -0.000 0.000 0.102 272 A C 0.179 177.764 177.584 0.002 0.000 1.325 272 A CA 0.705 52.743 52.037 0.002 0.000 1.398 272 A CB 0.206 19.208 19.000 0.004 0.000 1.167 272 A HN 1.499 nan 8.150 nan 0.000 0.527 273 R N 0.000 120.502 120.500 0.003 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535