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 2x9s_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 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 V N 1.353 121.226 119.914 -0.067 0.000 3.346 3 V HA -0.143 3.977 4.120 0.000 0.000 0.477 3 V C -0.195 175.840 176.094 -0.098 0.000 0.682 3 V CA 1.019 63.275 62.300 -0.073 0.000 2.016 3 V CB -1.475 30.331 31.823 -0.029 0.000 2.468 3 V HN 0.734 nan 8.190 nan 0.000 0.500 4 K N 3.897 124.206 120.400 -0.152 0.000 2.185 4 K HA 0.655 4.975 4.320 0.000 0.000 0.271 4 K C -0.059 176.391 176.600 -0.250 0.000 1.013 4 K CA -0.563 55.583 56.287 -0.234 0.000 0.943 4 K CB 1.535 33.840 32.500 -0.326 0.000 0.998 4 K HN 0.647 nan 8.250 nan 0.000 0.468 5 K N 1.629 121.840 120.400 -0.316 0.000 2.352 5 K HA 0.532 4.852 4.320 0.000 0.000 0.240 5 K C -1.360 174.985 176.600 -0.425 0.000 1.017 5 K CA -0.714 55.464 56.287 -0.183 0.000 0.851 5 K CB 0.851 33.335 32.500 -0.026 0.000 1.261 5 K HN 0.303 nan 8.250 nan 0.000 0.451 6 F N 0.693 120.661 119.950 0.031 0.000 2.577 6 F HA 0.467 4.995 4.527 0.000 0.000 0.318 6 F C 0.044 175.881 175.800 0.061 0.000 1.065 6 F CA -0.957 57.091 58.000 0.081 0.000 0.929 6 F CB 1.524 40.575 39.000 0.085 0.000 1.237 6 F HN 0.304 nan 8.300 nan 0.000 0.468 7 K N 2.546 123.146 120.400 0.333 0.000 2.219 7 K HA 0.197 4.517 4.320 0.000 0.000 0.258 7 K C -2.099 174.605 176.600 0.173 0.000 1.008 7 K CA -1.387 55.034 56.287 0.225 0.000 0.928 7 K CB 0.336 32.977 32.500 0.235 0.000 0.983 7 K HN 0.272 nan 8.250 nan 0.000 0.484 8 P HA -0.024 nan 4.420 nan 0.000 0.228 8 P C -0.715 176.553 177.300 -0.053 0.000 1.748 8 P CA 0.069 63.110 63.100 -0.099 0.000 0.909 8 P CB -0.605 31.017 31.700 -0.130 0.000 1.882 9 Y N -1.133 119.157 120.300 -0.017 0.000 2.473 9 Y HA 0.441 4.991 4.550 0.000 0.000 0.329 9 Y C 0.295 176.179 175.900 -0.027 0.000 1.207 9 Y CA -0.711 57.381 58.100 -0.012 0.000 1.266 9 Y CB -0.684 37.783 38.460 0.011 0.000 1.091 9 Y HN 0.085 nan 8.280 nan 0.000 0.501 10 T N 0.351 114.746 114.554 -0.265 0.000 3.588 10 T HA 0.190 4.540 4.350 0.000 0.000 0.428 10 T C -3.259 171.279 174.700 -0.270 0.000 1.584 10 T CA -1.200 60.755 62.100 -0.241 0.000 1.128 10 T CB 1.080 69.772 68.868 -0.294 0.000 1.488 10 T HN -0.022 nan 8.240 nan 0.000 0.460 11 P HA 0.132 nan 4.420 nan 0.000 0.278 11 P C 0.990 178.164 177.300 -0.212 0.000 1.270 11 P CA 1.488 64.470 63.100 -0.196 0.000 0.800 11 P CB 0.181 31.815 31.700 -0.110 0.000 1.142 12 S N -1.695 113.908 115.700 -0.161 0.000 2.158 12 S HA -0.331 4.139 4.470 0.000 0.000 0.217 12 S C 1.258 175.751 174.600 -0.177 0.000 1.174 12 S CA 1.765 59.907 58.200 -0.097 0.000 1.743 12 S CB -2.060 61.080 63.200 -0.099 0.000 2.357 12 S HN 0.710 nan 8.310 nan 0.000 0.601 13 R N 2.283 122.607 120.500 -0.293 0.000 2.568 13 R HA 0.341 4.681 4.340 0.000 0.000 0.288 13 R C 1.832 177.929 176.300 -0.339 0.000 1.077 13 R CA 0.315 56.185 56.100 -0.383 0.000 1.102 13 R CB -0.006 29.956 30.300 -0.565 0.000 1.278 13 R HN 0.773 nan 8.270 nan 0.000 0.560 14 R N -1.481 118.787 120.500 -0.387 0.000 2.419 14 R HA 0.136 4.476 4.340 0.000 0.000 0.235 14 R C 0.145 176.190 176.300 -0.425 0.000 0.899 14 R CA 0.225 56.053 56.100 -0.453 0.000 1.048 14 R CB 0.237 30.126 30.300 -0.685 0.000 1.182 14 R HN 0.219 nan 8.270 nan 0.000 0.544 15 F N 0.166 120.099 119.950 -0.029 0.000 2.746 15 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 15 F C 0.946 176.746 175.800 0.000 0.000 1.095 15 F CA -0.913 57.078 58.000 -0.014 0.000 1.224 15 F CB 0.611 39.589 39.000 -0.037 0.000 1.060 15 F HN -0.084 nan 8.300 nan 0.000 0.584 16 M N 2.342 122.014 119.600 0.119 0.000 2.238 16 M HA 0.158 4.638 4.480 0.000 0.000 0.350 16 M C -0.200 176.240 176.300 0.233 0.000 1.321 16 M CA 0.562 55.904 55.300 0.070 0.000 1.097 16 M CB 0.522 33.031 32.600 -0.151 0.000 1.713 16 M HN 0.110 nan 8.290 nan 0.000 0.455 17 T N 2.685 117.367 114.554 0.213 0.000 2.937 17 T HA 0.585 4.935 4.350 0.000 0.000 0.297 17 T C -0.678 174.147 174.700 0.209 0.000 0.991 17 T CA -0.945 61.307 62.100 0.252 0.000 0.990 17 T CB 1.176 70.118 68.868 0.124 0.000 0.991 17 T HN 0.441 nan 8.240 nan 0.000 0.440 18 V N 2.587 122.655 119.914 0.258 0.000 2.837 18 V HA 0.805 4.925 4.120 0.000 0.000 0.310 18 V C 1.040 177.086 176.094 -0.079 0.000 1.059 18 V CA -0.638 61.740 62.300 0.130 0.000 1.004 18 V CB 1.588 33.537 31.823 0.211 0.000 1.045 18 V HN 1.279 nan 8.190 nan 0.000 0.465 19 A N 2.018 124.721 122.820 -0.194 0.000 2.366 19 A HA 0.280 4.600 4.320 0.000 0.000 0.249 19 A C 0.099 177.256 177.584 -0.712 0.000 1.084 19 A CA -0.243 51.607 52.037 -0.311 0.000 0.794 19 A CB 0.155 19.129 19.000 -0.043 0.000 1.034 19 A HN 0.846 nan 8.150 nan 0.000 0.491 20 D N 1.122 121.296 120.400 -0.377 0.000 2.316 20 D HA 0.210 4.850 4.640 0.000 0.000 0.245 20 D C -0.688 175.513 176.300 -0.165 0.000 1.171 20 D CA 0.017 53.837 54.000 -0.300 0.000 0.856 20 D CB 0.146 40.879 40.800 -0.113 0.000 1.090 20 D HN 0.414 nan 8.370 nan 0.000 0.476 21 F N 2.392 122.362 119.950 0.034 0.000 2.898 21 F HA 0.020 4.547 4.527 0.000 0.000 0.290 21 F C 2.205 178.019 175.800 0.023 0.000 1.195 21 F CA -0.679 57.342 58.000 0.036 0.000 1.387 21 F CB 0.299 39.308 39.000 0.015 0.000 0.976 21 F HN 0.312 nan 8.300 nan 0.000 0.510 22 S N -1.089 114.701 115.700 0.149 0.000 2.395 22 S HA -0.116 4.354 4.470 0.000 0.000 0.225 22 S C 1.808 176.461 174.600 0.089 0.000 1.027 22 S CA 0.472 58.728 58.200 0.092 0.000 0.965 22 S CB -0.094 63.133 63.200 0.045 0.000 0.812 22 S HN 0.285 nan 8.310 nan 0.000 0.482 23 E N 2.276 122.536 120.200 0.100 0.000 2.005 23 E HA -0.116 4.234 4.350 0.000 0.000 0.198 23 E C 2.077 178.724 176.600 0.079 0.000 1.010 23 E CA 1.069 57.517 56.400 0.079 0.000 0.825 23 E CB -0.911 28.838 29.700 0.083 0.000 0.769 23 E HN 0.466 nan 8.360 nan 0.000 0.456 24 I N 1.633 122.271 120.570 0.112 0.000 2.224 24 I HA -0.294 3.876 4.170 0.000 0.000 0.223 24 I C 0.251 176.402 176.117 0.056 0.000 0.979 24 I CA 1.985 63.334 61.300 0.083 0.000 1.295 24 I CB -1.127 36.932 38.000 0.098 0.000 1.002 24 I HN 0.235 nan 8.210 nan 0.000 0.381 25 T N 1.367 115.958 114.554 0.061 0.000 0.542 25 T HA -0.267 4.083 4.350 0.000 0.000 0.774 25 T C 0.232 174.946 174.700 0.024 0.000 0.992 25 T CA 1.093 63.218 62.100 0.042 0.000 4.077 25 T CB -0.510 68.386 68.868 0.045 0.000 2.303 25 T HN 0.601 nan 8.240 nan 0.000 0.398 26 K N 0.590 121.001 120.400 0.018 0.000 4.430 26 K HA -0.068 4.252 4.320 0.000 0.000 0.283 26 K C 0.140 176.747 176.600 0.012 0.000 0.845 26 K CA 1.817 58.112 56.287 0.013 0.000 0.819 26 K CB -1.367 31.139 32.500 0.011 0.000 1.735 26 K HN 1.195 nan 8.250 nan 0.000 0.429 27 T N -0.155 114.406 114.554 0.011 0.000 3.821 27 T HA 0.062 4.412 4.350 0.000 0.000 0.154 27 T C 0.194 174.900 174.700 0.010 0.000 0.489 27 T CA 0.266 62.376 62.100 0.017 0.000 0.886 27 T CB -0.541 68.342 68.868 0.025 0.000 1.402 27 T HN 0.377 nan 8.240 nan 0.000 0.524 28 E N 1.849 122.048 120.200 -0.003 0.000 2.042 28 E HA 0.209 4.559 4.350 0.000 0.000 0.189 28 E C -1.503 175.091 176.600 -0.009 0.000 0.974 28 E CA 0.517 56.901 56.400 -0.025 0.000 0.806 28 E CB -0.395 29.280 29.700 -0.041 0.000 0.769 28 E HN 0.582 nan 8.360 nan 0.000 0.451 29 P HA 0.090 nan 4.420 nan 0.000 0.281 29 P C -0.259 177.064 177.300 0.039 0.000 1.252 29 P CA 0.057 63.167 63.100 0.016 0.000 0.778 29 P CB 1.134 32.843 31.700 0.014 0.000 0.895 30 E N 2.043 122.272 120.200 0.048 0.000 2.435 30 E HA 0.033 4.383 4.350 0.000 0.000 0.254 30 E C 0.073 176.732 176.600 0.098 0.000 1.289 30 E CA -0.111 56.343 56.400 0.089 0.000 0.983 30 E CB 0.329 30.073 29.700 0.073 0.000 1.010 30 E HN 0.285 nan 8.360 nan 0.000 0.509 31 K N 0.846 121.335 120.400 0.148 0.000 2.184 31 K HA 0.067 4.387 4.320 0.000 0.000 0.259 31 K C 0.881 177.507 176.600 0.044 0.000 1.119 31 K CA 0.113 56.438 56.287 0.064 0.000 0.991 31 K CB -0.169 32.310 32.500 -0.036 0.000 1.522 31 K HN 0.377 nan 8.250 nan 0.000 0.405 32 S N 3.628 119.349 115.700 0.035 0.000 2.422 32 S HA -0.252 4.218 4.470 0.000 0.000 0.241 32 S C 1.516 176.127 174.600 0.017 0.000 1.076 32 S CA 1.962 60.178 58.200 0.027 0.000 1.066 32 S CB -0.216 62.994 63.200 0.017 0.000 0.890 32 S HN 0.730 nan 8.310 nan 0.000 0.465 33 L N 1.046 122.268 121.223 -0.002 0.000 1.988 33 L HA -0.071 4.269 4.340 0.000 0.000 0.207 33 L C 2.354 179.215 176.870 -0.015 0.000 1.071 33 L CA 2.086 56.916 54.840 -0.017 0.000 0.744 33 L CB -0.351 41.685 42.059 -0.039 0.000 0.893 33 L HN 0.436 nan 8.230 nan 0.000 0.433 34 V N -2.750 117.143 119.914 -0.034 0.000 2.535 34 V HA -0.078 4.042 4.120 0.000 0.000 0.246 34 V C 2.261 178.398 176.094 0.072 0.000 1.045 34 V CA 1.423 63.712 62.300 -0.018 0.000 1.058 34 V CB -0.778 30.956 31.823 -0.148 0.000 0.689 34 V HN 0.403 nan 8.190 nan 0.000 0.461 35 K N 2.034 122.501 120.400 0.111 0.000 2.404 35 K HA 0.156 4.476 4.320 0.000 0.000 0.194 35 K C -0.825 175.824 176.600 0.082 0.000 1.023 35 K CA -0.398 55.951 56.287 0.103 0.000 1.094 35 K CB -0.716 31.852 32.500 0.113 0.000 0.841 35 K HN 0.470 nan 8.250 nan 0.000 0.523 36 P HA -0.103 nan 4.420 nan 0.000 0.249 36 P C 0.104 177.447 177.300 0.071 0.000 1.227 36 P CA 0.262 63.397 63.100 0.058 0.000 0.753 36 P CB -0.224 31.500 31.700 0.039 0.000 0.966 37 L N 0.712 122.000 121.223 0.108 0.000 2.319 37 L HA 0.168 4.508 4.340 0.000 0.000 0.280 37 L C 1.174 178.117 176.870 0.122 0.000 1.099 37 L CA -0.395 54.522 54.840 0.128 0.000 0.828 37 L CB 0.632 42.824 42.059 0.220 0.000 1.150 37 L HN -0.035 nan 8.230 nan 0.000 0.442 38 K N 5.566 126.010 120.400 0.073 0.000 2.379 38 K HA 0.093 4.413 4.320 0.000 0.000 0.284 38 K C -0.362 176.269 176.600 0.052 0.000 1.044 38 K CA -0.224 56.098 56.287 0.058 0.000 0.974 38 K CB 0.710 33.230 32.500 0.033 0.000 0.962 38 K HN 0.474 nan 8.250 nan 0.000 0.474 39 K N 2.870 123.311 120.400 0.069 0.000 2.130 39 K HA 0.174 4.494 4.320 0.000 0.000 0.268 39 K C -1.094 175.523 176.600 0.028 0.000 0.983 39 K CA -0.496 55.821 56.287 0.051 0.000 0.893 39 K CB 1.266 33.831 32.500 0.109 0.000 1.066 39 K HN 0.519 nan 8.250 nan 0.000 0.450 40 T N 2.683 117.239 114.554 0.004 0.000 2.781 40 T HA 0.256 4.606 4.350 0.000 0.000 0.305 40 T C 0.365 175.075 174.700 0.017 0.000 1.001 40 T CA -0.755 61.349 62.100 0.007 0.000 0.950 40 T CB 1.198 70.061 68.868 -0.009 0.000 0.955 40 T HN 0.756 nan 8.240 nan 0.000 0.471 41 G N 1.273 110.090 108.800 0.028 0.000 2.712 41 G HA2 0.498 4.458 3.960 0.000 0.000 0.258 41 G HA3 0.498 4.458 3.960 0.000 0.000 0.258 41 G C 0.374 175.289 174.900 0.026 0.000 1.241 41 G CA -0.016 45.105 45.100 0.035 0.000 0.923 41 G HN 1.200 nan 8.290 nan 0.000 0.548 42 G N -0.896 107.921 108.800 0.029 0.000 3.084 42 G HA2 0.277 4.237 3.960 0.000 0.000 0.543 42 G HA3 0.277 4.237 3.960 0.000 0.000 0.543 42 G C 0.156 175.069 174.900 0.022 0.000 1.239 42 G CA -0.026 45.087 45.100 0.021 0.000 1.190 42 G HN 0.969 nan 8.290 nan 0.000 0.549 43 R N 0.962 121.476 120.500 0.022 0.000 2.319 43 R HA 0.212 4.552 4.340 0.000 0.000 0.204 43 R C 0.782 177.087 176.300 0.007 0.000 0.954 43 R CA 0.404 56.517 56.100 0.021 0.000 1.066 43 R CB -0.240 30.074 30.300 0.022 0.000 0.991 43 R HN 0.689 nan 8.270 nan 0.000 0.486 44 N N -0.519 118.183 118.700 0.004 0.000 2.853 44 N HA 0.110 4.850 4.740 0.000 0.000 0.258 44 N C -0.859 174.649 175.510 -0.003 0.000 1.444 44 N CA -0.691 52.357 53.050 -0.002 0.000 0.837 44 N CB 0.617 39.100 38.487 -0.006 0.000 1.489 44 N HN 0.008 nan 8.380 nan 0.000 0.529 45 N N 0.456 119.152 118.700 -0.007 0.000 1.972 45 N HA -0.007 4.733 4.740 0.000 0.000 0.237 45 N C -0.195 175.311 175.510 -0.007 0.000 1.170 45 N CA 0.701 53.746 53.050 -0.008 0.000 0.986 45 N CB -0.843 37.636 38.487 -0.012 0.000 1.289 45 N HN 0.521 nan 8.380 nan 0.000 0.449 46 Q N -0.061 119.734 119.800 -0.008 0.000 3.027 46 Q HA 0.481 4.821 4.340 0.000 0.000 0.260 46 Q C 0.519 176.516 176.000 -0.005 0.000 1.379 46 Q CA 0.407 56.207 55.803 -0.006 0.000 1.038 46 Q CB -0.071 28.663 28.738 -0.007 0.000 1.578 46 Q HN 0.837 nan 8.270 nan 0.000 0.571 47 G N 0.366 109.164 108.800 -0.004 0.000 4.391 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.210 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.210 47 G C -0.112 174.787 174.900 -0.003 0.000 1.547 47 G CA -0.770 44.329 45.100 -0.003 0.000 1.103 47 G HN 0.375 nan 8.290 nan 0.000 0.637 48 R N 1.726 122.224 120.500 -0.003 0.000 2.623 48 R HA 0.395 4.735 4.340 0.000 0.000 0.271 48 R C 0.885 177.181 176.300 -0.006 0.000 1.043 48 R CA -0.116 55.983 56.100 -0.003 0.000 1.083 48 R CB 0.128 30.428 30.300 0.000 0.000 0.974 48 R HN 0.905 nan 8.270 nan 0.000 0.436 49 I N 1.105 121.669 120.570 -0.010 0.000 2.496 49 I HA 0.029 4.199 4.170 0.000 0.000 0.285 49 I C 0.700 176.811 176.117 -0.011 0.000 1.080 49 I CA 0.158 61.447 61.300 -0.018 0.000 1.404 49 I CB 1.136 39.111 38.000 -0.042 0.000 1.403 49 I HN 0.710 nan 8.210 nan 0.000 0.539 50 T N 3.003 117.550 114.554 -0.011 0.000 3.040 50 T HA 0.334 4.684 4.350 0.000 0.000 0.266 50 T C 0.109 174.808 174.700 -0.002 0.000 1.005 50 T CA -0.253 61.840 62.100 -0.012 0.000 0.906 50 T CB -0.012 68.840 68.868 -0.027 0.000 1.082 50 T HN 0.369 nan 8.240 nan 0.000 0.531 51 V N 2.642 122.556 119.914 0.000 0.000 2.614 51 V HA 0.364 4.484 4.120 0.000 0.000 0.281 51 V C -0.301 175.771 176.094 -0.037 0.000 1.031 51 V CA -1.203 61.109 62.300 0.022 0.000 0.899 51 V CB 1.572 33.420 31.823 0.042 0.000 1.037 51 V HN 0.388 nan 8.190 nan 0.000 0.456 52 R N 3.680 124.104 120.500 -0.126 0.000 2.811 52 R HA 0.280 4.620 4.340 0.000 0.000 0.265 52 R C 0.077 176.167 176.300 -0.350 0.000 1.026 52 R CA -0.161 55.622 56.100 -0.528 0.000 1.142 52 R CB 0.013 29.670 30.300 -1.072 0.000 1.027 52 R HN 0.599 nan 8.270 nan 0.000 0.465 53 F N -1.647 118.307 119.950 0.006 0.000 3.027 53 F HA -0.259 4.268 4.527 0.000 0.000 0.276 53 F C 0.115 175.945 175.800 0.049 0.000 0.967 53 F CA 0.550 58.561 58.000 0.020 0.000 0.929 53 F CB -1.358 37.648 39.000 0.010 0.000 0.873 53 F HN 0.455 nan 8.300 nan 0.000 0.787 54 R N 0.512 121.085 120.500 0.122 0.000 2.832 54 R HA 0.909 5.249 4.340 0.000 0.000 0.271 54 R C 0.544 176.898 176.300 0.089 0.000 0.996 54 R CA -0.540 55.626 56.100 0.110 0.000 0.977 54 R CB 1.777 32.124 30.300 0.079 0.000 1.168 54 R HN 0.667 nan 8.270 nan 0.000 0.482 55 G N -0.709 108.146 108.800 0.091 0.000 2.428 55 G HA2 0.365 4.325 3.960 0.000 0.000 0.681 55 G HA3 0.365 4.325 3.960 0.000 0.000 0.681 55 G C -0.087 174.867 174.900 0.091 0.000 1.340 55 G CA 0.142 45.289 45.100 0.078 0.000 0.915 55 G HN 0.958 nan 8.290 nan 0.000 0.645 56 G N -0.676 108.172 108.800 0.081 0.000 2.642 56 G HA2 0.469 4.429 3.960 0.000 0.000 0.231 56 G HA3 0.469 4.429 3.960 0.000 0.000 0.231 56 G C 1.435 176.404 174.900 0.114 0.000 1.338 56 G CA 1.425 46.580 45.100 0.091 0.000 0.883 56 G HN 3.246 nan 8.290 nan 0.000 0.570 57 G N -1.932 106.957 108.800 0.149 0.000 3.019 57 G HA2 0.312 4.272 3.960 0.000 0.000 0.686 57 G HA3 0.312 4.272 3.960 0.000 0.000 0.686 57 G C -0.069 174.933 174.900 0.171 0.000 1.056 57 G CA 0.734 45.950 45.100 0.194 0.000 0.774 57 G HN 2.278 nan 8.290 nan 0.000 0.583 58 H N 0.736 119.876 119.070 0.116 0.000 3.144 58 H HA 0.154 4.710 4.556 0.000 0.000 0.336 58 H C 1.243 176.607 175.328 0.060 0.000 1.065 58 H CA 1.512 57.596 56.048 0.060 0.000 1.338 58 H CB 0.496 30.284 29.762 0.043 0.000 1.251 58 H HN 0.775 nan 8.280 nan 0.000 0.602 59 K N 2.528 122.944 120.400 0.027 0.000 2.295 59 K HA 0.236 4.556 4.320 0.000 0.000 0.270 59 K C -0.527 176.235 176.600 0.269 0.000 1.011 59 K CA -0.117 56.241 56.287 0.118 0.000 0.953 59 K CB 0.545 33.050 32.500 0.009 0.000 0.956 59 K HN 0.597 nan 8.250 nan 0.000 0.477 60 R N 3.084 123.681 120.500 0.162 0.000 2.673 60 R HA 0.406 4.746 4.340 0.000 0.000 0.281 60 R C -1.358 175.008 176.300 0.110 0.000 0.991 60 R CA -1.039 55.145 56.100 0.141 0.000 0.896 60 R CB 1.214 31.591 30.300 0.129 0.000 1.201 60 R HN 0.362 nan 8.270 nan 0.000 0.457 61 L N 2.813 124.091 121.223 0.092 0.000 2.317 61 L HA 0.365 4.705 4.340 0.000 0.000 0.281 61 L C -0.643 176.282 176.870 0.091 0.000 1.024 61 L CA -0.650 54.243 54.840 0.090 0.000 0.810 61 L CB 1.195 43.292 42.059 0.063 0.000 1.240 61 L HN 0.645 nan 8.230 nan 0.000 0.427 62 Y N 3.410 123.710 120.300 0.000 0.000 2.335 62 Y HA 0.295 4.845 4.550 0.000 0.000 0.331 62 Y C 0.091 175.974 175.900 -0.028 0.000 1.094 62 Y CA -0.368 57.719 58.100 -0.021 0.000 1.253 62 Y CB 0.618 39.070 38.460 -0.013 0.000 1.203 62 Y HN 0.472 nan 8.280 nan 0.000 0.508 63 R N 6.999 127.035 120.500 -0.773 0.000 2.207 63 R HA 0.300 4.640 4.340 0.000 0.000 0.334 63 R C -0.642 175.113 176.300 -0.909 0.000 1.013 63 R CA -0.613 55.123 56.100 -0.607 0.000 0.858 63 R CB 0.393 30.288 30.300 -0.675 0.000 1.094 63 R HN 0.798 nan 8.270 nan 0.000 0.457 64 I N 4.096 124.461 120.570 -0.342 0.000 2.496 64 I HA 0.321 4.491 4.170 0.000 0.000 0.285 64 I C -0.179 175.876 176.117 -0.104 0.000 1.080 64 I CA -0.446 60.773 61.300 -0.135 0.000 1.404 64 I CB 0.535 38.614 38.000 0.131 0.000 1.403 64 I HN 0.493 nan 8.210 nan 0.000 0.539 65 I N 4.421 124.833 120.570 -0.263 0.000 2.740 65 I HA 0.491 4.661 4.170 0.000 0.000 0.303 65 I C -0.981 174.914 176.117 -0.370 0.000 1.044 65 I CA -0.750 60.360 61.300 -0.318 0.000 1.064 65 I CB 1.521 39.172 38.000 -0.582 0.000 1.249 65 I HN 0.649 nan 8.210 nan 0.000 0.433 66 D N 4.320 124.589 120.400 -0.218 0.000 2.435 66 D HA 0.239 4.879 4.640 0.000 0.000 0.230 66 D C -0.187 176.087 176.300 -0.044 0.000 1.215 66 D CA 0.092 54.005 54.000 -0.144 0.000 0.947 66 D CB -0.618 40.140 40.800 -0.070 0.000 1.048 66 D HN 0.461 nan 8.370 nan 0.000 0.512 67 F N 3.370 123.258 119.950 -0.104 0.000 2.701 67 F HA 0.116 4.643 4.527 -0.000 0.000 0.295 67 F C 0.593 176.251 175.800 -0.237 0.000 1.165 67 F CA -0.536 57.401 58.000 -0.104 0.000 1.399 67 F CB 0.128 39.107 39.000 -0.035 0.000 0.996 67 F HN 0.224 nan 8.300 nan 0.000 0.513 68 K N -0.560 119.677 120.400 -0.272 0.000 2.670 68 K HA 0.303 4.623 4.320 0.000 0.000 0.274 68 K C -0.456 175.603 176.600 -0.902 0.000 1.068 68 K CA -0.686 55.035 56.287 -0.944 0.000 0.967 68 K CB 0.874 32.510 32.500 -1.439 0.000 1.297 68 K HN 0.027 nan 8.250 nan 0.000 0.477 69 R N 1.336 121.439 120.500 -0.662 0.000 2.312 69 R HA 0.044 4.384 4.340 0.000 0.000 0.205 69 R C 0.511 176.561 176.300 -0.417 0.000 0.904 69 R CA 0.421 56.284 56.100 -0.395 0.000 1.052 69 R CB 0.058 30.304 30.300 -0.090 0.000 1.014 69 R HN 0.793 nan 8.270 nan 0.000 0.503 70 W N 1.245 122.263 121.300 -0.470 0.000 2.848 70 W HA 0.033 4.693 4.660 -0.000 0.000 0.241 70 W C 0.408 176.814 176.519 -0.188 0.000 1.289 70 W CA -0.296 56.781 57.345 -0.447 0.000 1.396 70 W CB -0.320 28.789 29.460 -0.584 0.000 1.138 70 W HN -0.135 nan 8.180 nan 0.000 0.677 71 D N 1.563 121.769 120.400 -0.324 0.000 2.144 71 D HA -0.126 4.514 4.640 0.000 0.000 0.200 71 D C 0.778 177.030 176.300 -0.080 0.000 0.978 71 D CA 1.399 55.304 54.000 -0.159 0.000 0.833 71 D CB -0.127 40.507 40.800 -0.277 0.000 0.961 71 D HN 0.391 nan 8.370 nan 0.000 0.470 72 K N 1.139 121.478 120.400 -0.102 0.000 3.205 72 K HA 0.270 4.590 4.320 0.000 0.000 0.202 72 K C -0.316 176.323 176.600 0.064 0.000 1.160 72 K CA -0.299 55.951 56.287 -0.062 0.000 0.995 72 K CB 1.902 34.257 32.500 -0.242 0.000 1.041 72 K HN -0.168 nan 8.250 nan 0.000 0.507 73 V N 0.911 120.885 119.914 0.100 0.000 3.083 73 V HA -0.137 3.983 4.120 0.000 0.000 0.303 73 V C 1.788 177.961 176.094 0.133 0.000 1.151 73 V CA 1.728 64.119 62.300 0.153 0.000 1.275 73 V CB 0.136 32.062 31.823 0.172 0.000 0.950 73 V HN 0.965 nan 8.190 nan 0.000 0.506 74 G N 3.158 112.043 108.800 0.141 0.000 2.448 74 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 74 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 74 G C 0.269 175.237 174.900 0.114 0.000 0.997 74 G CA 0.709 45.876 45.100 0.111 0.000 0.635 74 G HN 0.729 nan 8.290 nan 0.000 0.556 75 I N 4.023 124.681 120.570 0.146 0.000 2.406 75 I HA 0.224 4.394 4.170 0.000 0.000 0.293 75 I C -1.222 175.030 176.117 0.224 0.000 1.101 75 I CA -1.752 59.657 61.300 0.182 0.000 1.334 75 I CB 0.662 38.785 38.000 0.204 0.000 1.421 75 I HN 0.055 nan 8.210 nan 0.000 0.513 76 P HA 0.404 nan 4.420 nan 0.000 0.276 76 P C -0.888 176.370 177.300 -0.071 0.000 1.261 76 P CA -0.283 62.831 63.100 0.023 0.000 0.800 76 P CB 1.737 33.447 31.700 0.017 0.000 1.066 77 A N 0.350 123.031 122.820 -0.230 0.000 2.587 77 A HA 0.589 4.909 4.320 0.000 0.000 0.293 77 A C -1.061 176.403 177.584 -0.199 0.000 1.087 77 A CA -0.763 51.072 52.037 -0.337 0.000 0.692 77 A CB 1.452 19.885 19.000 -0.945 0.000 1.291 77 A HN 0.530 nan 8.150 nan 0.000 0.407 78 K N 1.425 121.748 120.400 -0.128 0.000 2.235 78 K HA 0.546 4.866 4.320 0.000 0.000 0.266 78 K C -1.022 175.502 176.600 -0.127 0.000 0.980 78 K CA -0.501 55.734 56.287 -0.087 0.000 0.849 78 K CB 1.354 33.838 32.500 -0.026 0.000 1.098 78 K HN 0.453 nan 8.250 nan 0.000 0.445 79 V N 5.022 124.866 119.914 -0.117 0.000 2.416 79 V HA -0.057 4.063 4.120 0.000 0.000 0.267 79 V C 1.248 177.251 176.094 -0.151 0.000 1.007 79 V CA 0.676 62.901 62.300 -0.124 0.000 1.102 79 V CB 0.021 31.800 31.823 -0.073 0.000 1.035 79 V HN 0.984 nan 8.190 nan 0.000 0.473 80 A N 4.343 126.999 122.820 -0.274 0.000 2.021 80 A HA 0.629 4.949 4.320 0.000 0.000 0.216 80 A C 1.059 178.533 177.584 -0.183 0.000 1.163 80 A CA 1.053 52.886 52.037 -0.339 0.000 0.676 80 A CB 0.113 18.559 19.000 -0.925 0.000 0.818 80 A HN 1.373 nan 8.150 nan 0.000 0.453 81 A N -1.523 121.219 122.820 -0.129 0.000 2.569 81 A HA 0.566 4.886 4.320 0.000 0.000 0.292 81 A C -1.458 176.119 177.584 -0.012 0.000 1.032 81 A CA -0.547 51.459 52.037 -0.051 0.000 0.669 81 A CB 0.126 19.106 19.000 -0.034 0.000 1.290 81 A HN 0.262 nan 8.150 nan 0.000 0.422 82 I N 1.693 122.265 120.570 0.004 0.000 2.382 82 I HA 0.376 4.546 4.170 0.000 0.000 0.286 82 I C -0.021 176.106 176.117 0.016 0.000 1.002 82 I CA -0.116 61.191 61.300 0.011 0.000 1.135 82 I CB 1.651 39.657 38.000 0.011 0.000 1.288 82 I HN 0.754 nan 8.210 nan 0.000 0.448 83 E N 4.238 124.440 120.200 0.004 0.000 2.281 83 E HA 0.346 4.696 4.350 0.000 0.000 0.257 83 E C -1.400 175.176 176.600 -0.040 0.000 0.971 83 E CA -0.895 55.503 56.400 -0.004 0.000 0.839 83 E CB 2.081 31.782 29.700 0.002 0.000 1.238 83 E HN 0.404 nan 8.360 nan 0.000 0.412 84 Y N 1.305 121.513 120.300 -0.154 0.000 2.313 84 Y HA 0.200 4.750 4.550 0.000 0.000 0.332 84 Y C -0.793 174.985 175.900 -0.204 0.000 1.071 84 Y CA -0.195 57.788 58.100 -0.196 0.000 1.169 84 Y CB 0.967 39.263 38.460 -0.274 0.000 1.192 84 Y HN 0.312 nan 8.280 nan 0.000 0.487 85 D N 8.305 128.191 120.400 -0.857 0.000 2.549 85 D HA 0.264 4.904 4.640 0.000 0.000 0.251 85 D C -2.141 173.700 176.300 -0.765 0.000 1.153 85 D CA -2.300 51.312 54.000 -0.647 0.000 0.861 85 D CB 2.334 42.837 40.800 -0.495 0.000 1.207 85 D HN 0.378 nan 8.370 nan 0.000 0.543 86 P HA -0.023 nan 4.420 nan 0.000 0.229 86 P C 0.401 177.633 177.300 -0.112 0.000 1.160 86 P CA 0.382 63.362 63.100 -0.199 0.000 0.777 86 P CB 0.605 32.317 31.700 0.020 0.000 0.814 87 N N 0.471 119.089 118.700 -0.138 0.000 2.398 87 N HA 0.022 4.762 4.740 0.000 0.000 0.188 87 N C 0.883 176.364 175.510 -0.048 0.000 1.122 87 N CA 0.333 53.358 53.050 -0.043 0.000 0.866 87 N CB 0.353 38.839 38.487 -0.001 0.000 0.970 87 N HN 0.474 nan 8.380 nan 0.000 0.462 88 R N -1.645 118.779 120.500 -0.127 0.000 2.734 88 R HA 0.354 4.694 4.340 0.000 0.000 0.271 88 R C 0.477 176.675 176.300 -0.171 0.000 1.021 88 R CA -0.616 55.421 56.100 -0.105 0.000 0.893 88 R CB 0.428 30.676 30.300 -0.086 0.000 1.244 88 R HN -0.163 nan 8.270 nan 0.000 0.464 89 S N 0.054 115.647 115.700 -0.178 0.000 2.406 89 S HA 0.031 4.501 4.470 0.000 0.000 0.228 89 S C 1.210 175.597 174.600 -0.354 0.000 1.020 89 S CA 0.435 58.402 58.200 -0.388 0.000 0.965 89 S CB -0.217 62.723 63.200 -0.434 0.000 0.798 89 S HN 0.731 nan 8.310 nan 0.000 0.488 90 A N 2.250 124.944 122.820 -0.209 0.000 2.249 90 A HA 0.676 4.996 4.320 0.000 0.000 0.281 90 A C 0.399 177.883 177.584 -0.167 0.000 1.127 90 A CA -0.618 51.327 52.037 -0.153 0.000 0.833 90 A CB 0.398 19.346 19.000 -0.088 0.000 1.140 90 A HN 0.256 nan 8.150 nan 0.000 0.502 91 R N -0.302 120.124 120.500 -0.125 0.000 2.720 91 R HA 0.490 4.830 4.340 0.000 0.000 0.272 91 R C -0.278 175.941 176.300 -0.136 0.000 0.991 91 R CA -0.803 55.216 56.100 -0.136 0.000 1.010 91 R CB 1.054 31.316 30.300 -0.063 0.000 1.141 91 R HN 0.741 nan 8.270 nan 0.000 0.494 92 I N -1.524 118.935 120.570 -0.185 0.000 2.525 92 I HA 0.694 4.864 4.170 0.000 0.000 0.301 92 I C -0.517 175.568 176.117 -0.055 0.000 0.992 92 I CA -1.124 60.066 61.300 -0.183 0.000 1.162 92 I CB 1.481 39.195 38.000 -0.477 0.000 1.332 92 I HN 0.492 nan 8.210 nan 0.000 0.458 93 A N 7.346 130.193 122.820 0.045 0.000 2.273 93 A HA 0.531 4.851 4.320 0.000 0.000 0.315 93 A C -0.456 177.232 177.584 0.172 0.000 1.256 93 A CA -0.654 51.429 52.037 0.078 0.000 0.851 93 A CB 0.800 19.824 19.000 0.039 0.000 1.172 93 A HN 0.829 nan 8.150 nan 0.000 0.508 94 L N 5.381 126.696 121.223 0.153 0.000 2.283 94 L HA 0.568 4.908 4.340 0.000 0.000 0.287 94 L C -1.395 175.389 176.870 -0.144 0.000 1.073 94 L CA -0.198 54.655 54.840 0.021 0.000 0.822 94 L CB 0.115 42.172 42.059 -0.003 0.000 1.186 94 L HN 0.628 nan 8.230 nan 0.000 0.436 95 L N 3.701 124.845 121.223 -0.131 0.000 2.346 95 L HA 0.559 4.899 4.340 0.000 0.000 0.274 95 L C -0.442 176.395 176.870 -0.055 0.000 1.007 95 L CA -0.691 54.042 54.840 -0.178 0.000 0.818 95 L CB 1.341 43.290 42.059 -0.183 0.000 1.284 95 L HN 0.347 nan 8.230 nan 0.000 0.424 96 H N 1.698 120.715 119.070 -0.088 0.000 2.556 96 H HA 0.413 4.969 4.556 0.000 0.000 0.310 96 H C -0.972 174.331 175.328 -0.041 0.000 1.057 96 H CA -0.662 55.370 56.048 -0.026 0.000 1.264 96 H CB 0.524 30.270 29.762 -0.026 0.000 1.404 96 H HN 0.518 nan 8.280 nan 0.000 0.462 97 Y N 1.086 121.431 120.300 0.075 0.000 2.301 97 Y HA -0.025 4.525 4.550 0.000 0.000 0.328 97 Y C 1.808 177.721 175.900 0.021 0.000 1.242 97 Y CA -0.369 57.751 58.100 0.033 0.000 1.323 97 Y CB 0.861 39.325 38.460 0.006 0.000 1.266 97 Y HN 0.340 nan 8.280 nan 0.000 0.527 98 V N 0.555 120.568 119.914 0.164 0.000 2.720 98 V HA -0.253 3.867 4.120 0.000 0.000 0.256 98 V C 1.568 177.708 176.094 0.077 0.000 1.082 98 V CA 1.848 64.202 62.300 0.091 0.000 1.101 98 V CB -0.407 31.458 31.823 0.070 0.000 0.693 98 V HN 0.792 nan 8.190 nan 0.000 0.479 99 D N 0.540 121.004 120.400 0.107 0.000 2.311 99 D HA -0.034 4.606 4.640 0.000 0.000 0.212 99 D C 1.905 178.217 176.300 0.021 0.000 0.972 99 D CA 1.449 55.478 54.000 0.049 0.000 0.887 99 D CB -0.058 40.755 40.800 0.022 0.000 0.915 99 D HN 0.588 nan 8.370 nan 0.000 0.497 100 G N 0.693 109.513 108.800 0.034 0.000 2.159 100 G HA2 -0.269 3.691 3.960 0.000 0.000 0.227 100 G HA3 -0.269 3.691 3.960 0.000 0.000 0.227 100 G C 0.215 175.100 174.900 -0.024 0.000 0.986 100 G CA 0.300 45.391 45.100 -0.015 0.000 0.651 100 G HN 0.464 nan 8.290 nan 0.000 0.523 101 E N 0.375 120.586 120.200 0.020 0.000 2.250 101 E HA 0.693 5.043 4.350 0.000 0.000 0.269 101 E C -0.142 176.515 176.600 0.095 0.000 1.018 101 E CA -0.823 55.576 56.400 -0.002 0.000 0.873 101 E CB 0.704 30.352 29.700 -0.087 0.000 1.134 101 E HN 0.265 nan 8.360 nan 0.000 0.403 102 K N 2.931 123.357 120.400 0.044 0.000 2.378 102 K HA 0.537 4.857 4.320 0.000 0.000 0.252 102 K C -0.579 176.008 176.600 -0.021 0.000 0.931 102 K CA -0.839 55.502 56.287 0.090 0.000 0.794 102 K CB 2.106 34.637 32.500 0.052 0.000 1.181 102 K HN 0.425 nan 8.250 nan 0.000 0.425 103 R N 1.484 121.984 120.500 0.001 0.000 2.846 103 R HA 0.422 4.762 4.340 0.000 0.000 0.263 103 R C -1.034 175.180 176.300 -0.144 0.000 1.080 103 R CA -0.994 55.060 56.100 -0.077 0.000 0.961 103 R CB 1.092 31.426 30.300 0.056 0.000 1.231 103 R HN 0.540 nan 8.270 nan 0.000 0.465 104 Y N 0.380 120.659 120.300 -0.035 0.000 2.350 104 Y HA 0.457 5.007 4.550 -0.000 0.000 0.338 104 Y C -0.280 175.571 175.900 -0.083 0.000 0.961 104 Y CA -1.139 56.914 58.100 -0.079 0.000 1.100 104 Y CB 2.088 40.459 38.460 -0.148 0.000 1.179 104 Y HN 0.365 nan 8.280 nan 0.000 0.454 105 I N 5.330 125.989 120.570 0.149 0.000 2.474 105 I HA 0.398 4.568 4.170 0.000 0.000 0.294 105 I C -0.560 175.615 176.117 0.097 0.000 1.005 105 I CA -1.259 60.106 61.300 0.108 0.000 1.113 105 I CB 1.317 39.389 38.000 0.120 0.000 1.289 105 I HN 0.614 nan 8.210 nan 0.000 0.436 106 I N 7.871 128.526 120.570 0.141 0.000 2.664 106 I HA 0.261 4.431 4.170 0.000 0.000 0.284 106 I C 0.346 176.526 176.117 0.105 0.000 1.154 106 I CA -0.113 61.258 61.300 0.117 0.000 1.402 106 I CB 0.249 38.396 38.000 0.245 0.000 1.395 106 I HN 0.839 nan 8.210 nan 0.000 0.545 107 A N 10.024 132.857 122.820 0.023 0.000 2.537 107 A HA 0.318 4.638 4.320 0.000 0.000 0.260 107 A C -2.242 175.304 177.584 -0.064 0.000 1.082 107 A CA -0.918 51.121 52.037 0.003 0.000 0.765 107 A CB -0.663 18.328 19.000 -0.015 0.000 1.019 107 A HN 0.683 nan 8.150 nan 0.000 0.507 108 P HA 0.151 nan 4.420 nan 0.000 0.279 108 P C -0.712 176.530 177.300 -0.096 0.000 1.252 108 P CA -0.494 62.481 63.100 -0.208 0.000 0.811 108 P CB 0.814 32.471 31.700 -0.072 0.000 1.035 109 D N 0.096 120.432 120.400 -0.106 0.000 2.417 109 D HA 0.257 4.897 4.640 0.000 0.000 0.250 109 D C 1.438 177.729 176.300 -0.016 0.000 1.166 109 D CA 1.553 55.526 54.000 -0.046 0.000 0.881 109 D CB -0.170 40.606 40.800 -0.040 0.000 1.164 109 D HN 0.703 nan 8.370 nan 0.000 0.467 110 G N 3.591 112.388 108.800 -0.004 0.000 2.284 110 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 110 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 110 G C 0.347 175.252 174.900 0.008 0.000 1.009 110 G CA 0.001 45.104 45.100 0.006 0.000 0.625 110 G HN 0.558 nan 8.290 nan 0.000 0.501 111 L N 1.544 122.771 121.223 0.007 0.000 2.543 111 L HA 0.426 4.766 4.340 0.000 0.000 0.285 111 L C 0.372 177.244 176.870 0.003 0.000 1.236 111 L CA 1.337 56.182 54.840 0.009 0.000 0.871 111 L CB 0.500 42.566 42.059 0.011 0.000 1.121 111 L HN 0.582 nan 8.230 nan 0.000 0.501 112 Q N 2.297 122.097 119.800 -0.001 0.000 2.359 112 Q HA 0.426 4.766 4.340 0.000 0.000 0.274 112 Q C -0.814 175.179 176.000 -0.013 0.000 1.074 112 Q CA -0.894 54.907 55.803 -0.004 0.000 0.810 112 Q CB 2.586 31.324 28.738 -0.001 0.000 1.342 112 Q HN 0.440 nan 8.270 nan 0.000 0.427 113 V N 1.471 121.376 119.914 -0.015 0.000 2.694 113 V HA 0.200 4.320 4.120 0.000 0.000 0.306 113 V C 1.396 177.476 176.094 -0.024 0.000 1.054 113 V CA 1.608 63.892 62.300 -0.026 0.000 1.161 113 V CB 0.170 31.980 31.823 -0.022 0.000 0.916 113 V HN 1.135 nan 8.190 nan 0.000 0.490 114 G N 2.456 111.235 108.800 -0.035 0.000 2.253 114 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 114 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 114 G C 0.414 175.300 174.900 -0.024 0.000 0.998 114 G CA 0.491 45.577 45.100 -0.025 0.000 0.621 114 G HN 0.822 nan 8.290 nan 0.000 0.524 115 Q N 0.469 120.254 119.800 -0.025 0.000 2.524 115 Q HA 0.449 4.789 4.340 0.000 0.000 0.246 115 Q C 0.340 176.321 176.000 -0.032 0.000 1.063 115 Q CA 0.309 56.099 55.803 -0.021 0.000 0.945 115 Q CB 0.344 29.073 28.738 -0.015 0.000 1.292 115 Q HN 0.550 nan 8.270 nan 0.000 0.518 116 Q N 1.016 120.800 119.800 -0.025 0.000 2.266 116 Q HA 0.610 4.950 4.340 0.000 0.000 0.261 116 Q C -1.745 174.234 176.000 -0.035 0.000 0.985 116 Q CA -0.633 55.148 55.803 -0.036 0.000 0.873 116 Q CB 1.886 30.611 28.738 -0.022 0.000 1.306 116 Q HN 0.469 nan 8.270 nan 0.000 0.447 117 V N 3.225 123.102 119.914 -0.063 0.000 3.130 117 V HA 0.826 4.946 4.120 0.000 0.000 0.310 117 V C -1.190 174.872 176.094 -0.053 0.000 1.158 117 V CA -0.566 61.704 62.300 -0.050 0.000 1.029 117 V CB 2.335 34.119 31.823 -0.066 0.000 1.057 117 V HN 0.692 nan 8.190 nan 0.000 0.436 118 V N 1.019 120.936 119.914 0.005 0.000 3.301 118 V HA 0.952 5.072 4.120 0.000 0.000 0.291 118 V C -1.608 174.557 176.094 0.119 0.000 1.549 118 V CA 0.204 62.537 62.300 0.055 0.000 1.061 118 V CB 2.358 34.217 31.823 0.060 0.000 1.154 118 V HN 1.606 nan 8.190 nan 0.000 0.466 119 A N 0.972 123.898 122.820 0.177 0.000 2.515 119 A HA 1.059 5.379 4.320 0.000 0.000 0.298 119 A C -0.141 177.626 177.584 0.306 0.000 1.059 119 A CA 0.131 52.325 52.037 0.263 0.000 0.698 119 A CB 1.658 20.833 19.000 0.292 0.000 1.289 119 A HN 2.689 nan 8.150 nan 0.000 0.404 120 G N 0.640 109.669 108.800 0.382 0.000 2.359 120 G HA2 0.349 4.309 3.960 0.000 0.000 0.314 120 G HA3 0.349 4.309 3.960 0.000 0.000 0.314 120 G C -2.804 172.240 174.900 0.239 0.000 1.364 120 G CA 0.016 45.328 45.100 0.355 0.000 0.978 120 G HN 0.415 nan 8.290 nan 0.000 0.615 121 P HA -0.050 nan 4.420 nan 0.000 0.217 121 P C 1.444 178.756 177.300 0.021 0.000 1.148 121 P CA 1.880 65.133 63.100 0.255 0.000 0.828 121 P CB 0.013 31.803 31.700 0.150 0.000 0.783 122 D N 0.855 121.275 120.400 0.034 0.000 2.087 122 D HA -0.129 4.511 4.640 0.000 0.000 0.218 122 D C 0.733 177.049 176.300 0.027 0.000 0.982 122 D CA 0.788 54.791 54.000 0.006 0.000 0.900 122 D CB -1.512 39.308 40.800 0.034 0.000 1.072 122 D HN 0.120 nan 8.370 nan 0.000 0.459 123 A N 2.133 124.988 122.820 0.059 0.000 2.031 123 A HA -0.099 4.221 4.320 0.000 0.000 0.326 123 A C -1.998 175.612 177.584 0.043 0.000 1.069 123 A CA 0.246 52.320 52.037 0.061 0.000 1.485 123 A CB -1.076 17.979 19.000 0.092 0.000 0.679 123 A HN 0.429 nan 8.150 nan 0.000 0.247 124 P HA 0.141 nan 4.420 nan 0.000 0.271 124 P C -0.013 177.306 177.300 0.032 0.000 1.220 124 P CA -0.236 62.880 63.100 0.026 0.000 0.768 124 P CB 0.475 32.188 31.700 0.022 0.000 0.848 125 I N 4.091 124.679 120.570 0.029 0.000 2.668 125 I HA -0.025 4.145 4.170 0.000 0.000 0.309 125 I C 1.055 177.191 176.117 0.031 0.000 1.195 125 I CA 0.927 62.246 61.300 0.031 0.000 1.919 125 I CB -1.931 36.085 38.000 0.028 0.000 1.551 125 I HN 0.489 nan 8.210 nan 0.000 0.908 126 Q N 2.915 122.737 119.800 0.036 0.000 2.320 126 Q HA 0.451 4.791 4.340 0.000 0.000 0.272 126 Q C -0.818 175.211 176.000 0.047 0.000 1.023 126 Q CA -0.993 54.832 55.803 0.037 0.000 0.855 126 Q CB 1.903 30.659 28.738 0.029 0.000 1.367 126 Q HN -0.022 nan 8.270 nan 0.000 0.406 127 V N 2.333 122.280 119.914 0.055 0.000 2.889 127 V HA -0.067 4.053 4.120 0.000 0.000 0.293 127 V C 1.507 177.646 176.094 0.075 0.000 1.273 127 V CA 2.452 64.797 62.300 0.076 0.000 1.365 127 V CB -0.437 31.422 31.823 0.061 0.000 0.837 127 V HN 1.199 nan 8.190 nan 0.000 0.492 128 G N 3.557 112.424 108.800 0.111 0.000 2.232 128 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 128 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 128 G C 0.079 175.021 174.900 0.071 0.000 0.996 128 G CA 0.060 45.215 45.100 0.092 0.000 0.626 128 G HN 0.660 nan 8.290 nan 0.000 0.509 129 N N 1.015 119.755 118.700 0.066 0.000 2.466 129 N HA 0.757 5.497 4.740 0.000 0.000 0.294 129 N C 0.076 175.631 175.510 0.075 0.000 1.129 129 N CA 0.540 53.633 53.050 0.071 0.000 0.931 129 N CB 1.792 40.317 38.487 0.064 0.000 1.193 129 N HN 0.829 nan 8.380 nan 0.000 0.500 130 A N 0.766 123.663 122.820 0.127 0.000 2.384 130 A HA 0.879 5.199 4.320 0.000 0.000 0.312 130 A C -1.369 176.326 177.584 0.184 0.000 1.113 130 A CA -0.458 51.681 52.037 0.171 0.000 0.779 130 A CB 0.765 19.933 19.000 0.281 0.000 1.307 130 A HN 0.517 nan 8.150 nan 0.000 0.436 131 L N -2.769 118.409 121.223 -0.074 0.000 2.845 131 L HA 0.507 4.847 4.340 0.000 0.000 0.256 131 L C -3.194 173.189 176.870 -0.811 0.000 0.968 131 L CA -1.830 52.703 54.840 -0.512 0.000 0.944 131 L CB 0.011 42.019 42.059 -0.085 0.000 1.494 131 L HN 0.295 nan 8.230 nan 0.000 0.419 132 P HA 0.129 nan 4.420 nan 0.000 0.261 132 P C 1.261 178.217 177.300 -0.573 0.000 1.165 132 P CA 0.282 62.889 63.100 -0.821 0.000 0.759 132 P CB 0.491 31.611 31.700 -0.966 0.000 0.772 133 L N 3.541 124.532 121.223 -0.387 0.000 2.129 133 L HA -0.268 4.072 4.340 0.000 0.000 0.212 133 L C 2.525 179.235 176.870 -0.266 0.000 1.087 133 L CA 1.768 56.456 54.840 -0.253 0.000 0.757 133 L CB -0.582 41.372 42.059 -0.175 0.000 0.896 133 L HN 0.508 nan 8.230 nan 0.000 0.434 134 R N -0.026 120.217 120.500 -0.428 0.000 2.127 134 R HA -0.178 4.162 4.340 0.000 0.000 0.238 134 R C 1.707 177.956 176.300 -0.084 0.000 1.134 134 R CA 1.595 57.497 56.100 -0.329 0.000 0.975 134 R CB -0.802 29.222 30.300 -0.460 0.000 0.865 134 R HN 0.324 nan 8.270 nan 0.000 0.447 135 F N 1.465 121.352 119.950 -0.106 0.000 2.773 135 F HA 0.340 4.867 4.527 -0.000 0.000 0.304 135 F C 0.549 176.307 175.800 -0.070 0.000 1.129 135 F CA -0.756 57.193 58.000 -0.084 0.000 1.378 135 F CB 0.279 39.222 39.000 -0.094 0.000 1.095 135 F HN -0.123 nan 8.300 nan 0.000 0.565 136 I N 1.596 122.201 120.570 0.059 0.000 2.336 136 I HA 0.271 4.441 4.170 0.000 0.000 0.292 136 I C -2.374 173.758 176.117 0.025 0.000 0.991 136 I CA -2.439 58.878 61.300 0.028 0.000 1.227 136 I CB 0.939 38.930 38.000 -0.016 0.000 1.366 136 I HN -0.298 nan 8.210 nan 0.000 0.466 137 P HA -0.089 nan 4.420 nan 0.000 0.256 137 P C -0.116 177.193 177.300 0.016 0.000 1.173 137 P CA 0.065 63.179 63.100 0.023 0.000 0.768 137 P CB 0.194 31.906 31.700 0.021 0.000 0.758 138 V N 4.444 124.366 119.914 0.014 0.000 2.539 138 V HA 0.233 4.353 4.120 0.000 0.000 0.300 138 V C 1.351 177.452 176.094 0.013 0.000 1.019 138 V CA 1.948 64.254 62.300 0.010 0.000 1.160 138 V CB -0.644 31.185 31.823 0.010 0.000 0.901 138 V HN 0.966 nan 8.190 nan 0.000 0.481 139 G N 3.546 112.354 108.800 0.013 0.000 2.231 139 G HA2 -0.187 3.773 3.960 0.000 0.000 0.206 139 G HA3 -0.187 3.773 3.960 0.000 0.000 0.206 139 G C 0.308 175.219 174.900 0.018 0.000 0.996 139 G CA 0.348 45.457 45.100 0.015 0.000 0.645 139 G HN 1.698 nan 8.290 nan 0.000 0.498 140 T N -0.514 114.051 114.554 0.019 0.000 2.913 140 T HA 0.695 5.045 4.350 0.000 0.000 0.287 140 T C 0.662 175.379 174.700 0.028 0.000 1.008 140 T CA 0.009 62.123 62.100 0.024 0.000 1.067 140 T CB 2.053 70.936 68.868 0.024 0.000 0.996 140 T HN 1.652 nan 8.240 nan 0.000 0.513 141 V N 0.825 120.762 119.914 0.037 0.000 2.686 141 V HA 0.867 4.987 4.120 0.000 0.000 0.295 141 V C 0.049 176.183 176.094 0.067 0.000 1.057 141 V CA -0.704 61.624 62.300 0.048 0.000 1.012 141 V CB 0.910 32.763 31.823 0.049 0.000 1.006 141 V HN 1.023 nan 8.190 nan 0.000 0.477 142 V N 4.348 124.309 119.914 0.077 0.000 3.178 142 V HA 0.681 4.801 4.120 0.000 0.000 0.302 142 V C -1.107 175.065 176.094 0.131 0.000 1.262 142 V CA -0.256 62.099 62.300 0.092 0.000 1.030 142 V CB 2.251 34.086 31.823 0.020 0.000 1.074 142 V HN 1.498 nan 8.190 nan 0.000 0.438 143 H N 2.940 122.026 119.070 0.026 0.000 2.869 143 H HA 0.797 5.353 4.556 0.000 0.000 0.342 143 H C 0.180 175.522 175.328 0.023 0.000 1.250 143 H CA -0.405 55.655 56.048 0.020 0.000 1.217 143 H CB 1.590 31.366 29.762 0.022 0.000 1.917 143 H HN 2.132 nan 8.280 nan 0.000 0.586 144 A N 0.325 123.165 122.820 0.033 0.000 2.362 144 A HA -0.098 4.222 4.320 0.000 0.000 0.290 144 A C -0.477 177.063 177.584 -0.072 0.000 1.441 144 A CA 0.725 52.724 52.037 -0.064 0.000 0.743 144 A CB -2.482 16.488 19.000 -0.050 0.000 1.125 144 A HN 0.479 nan 8.150 nan 0.000 0.378 145 V N 2.235 122.122 119.914 -0.046 0.000 2.394 145 V HA 0.272 4.392 4.120 0.000 0.000 0.282 145 V C 0.831 176.928 176.094 0.003 0.000 1.031 145 V CA -0.569 61.726 62.300 -0.009 0.000 0.881 145 V CB 1.512 33.332 31.823 -0.005 0.000 0.982 145 V HN 0.701 nan 8.190 nan 0.000 0.451 146 E N 2.293 122.529 120.200 0.061 0.000 2.398 146 E HA 0.057 4.407 4.350 0.000 0.000 0.263 146 E C 0.305 176.925 176.600 0.033 0.000 1.046 146 E CA -0.311 56.136 56.400 0.079 0.000 0.908 146 E CB 1.030 30.828 29.700 0.164 0.000 0.963 146 E HN 0.475 nan 8.360 nan 0.000 0.431 147 L N 1.993 123.225 121.223 0.015 0.000 2.408 147 L HA 0.144 4.484 4.340 0.000 0.000 0.215 147 L C -0.018 176.837 176.870 -0.025 0.000 1.081 147 L CA 1.334 56.170 54.840 -0.007 0.000 0.840 147 L CB 0.395 42.446 42.059 -0.014 0.000 1.002 147 L HN 0.470 nan 8.230 nan 0.000 0.468 148 E N 0.365 120.549 120.200 -0.028 0.000 2.331 148 E HA 0.318 4.668 4.350 0.000 0.000 0.275 148 E C -2.533 174.012 176.600 -0.092 0.000 0.895 148 E CA -2.323 54.030 56.400 -0.078 0.000 0.753 148 E CB 1.821 31.470 29.700 -0.085 0.000 1.216 148 E HN -0.148 nan 8.360 nan 0.000 0.434 149 P HA -0.144 nan 4.420 nan 0.000 0.263 149 P C -0.478 176.646 177.300 -0.293 0.000 1.175 149 P CA 0.245 63.202 63.100 -0.238 0.000 0.761 149 P CB 0.409 31.908 31.700 -0.334 0.000 0.794 150 K N 1.269 121.340 120.400 -0.549 0.000 3.020 150 K HA -0.197 4.123 4.320 0.000 0.000 0.266 150 K C 0.741 177.320 176.600 -0.036 0.000 1.067 150 K CA 1.079 56.882 56.287 -0.806 0.000 0.780 150 K CB -1.983 30.102 32.500 -0.692 0.000 1.220 150 K HN 0.637 nan 8.250 nan 0.000 0.483 151 K N -0.247 120.221 120.400 0.112 0.000 2.360 151 K HA 0.142 4.462 4.320 0.000 0.000 0.196 151 K C 0.727 177.473 176.600 0.244 0.000 1.049 151 K CA 0.622 57.005 56.287 0.159 0.000 1.049 151 K CB 0.840 33.371 32.500 0.052 0.000 0.881 151 K HN 0.463 nan 8.250 nan 0.000 0.542 152 G N 0.953 109.981 108.800 0.380 0.000 2.617 152 G HA2 0.003 3.963 3.960 0.000 0.000 0.686 152 G HA3 0.003 3.963 3.960 0.000 0.000 0.686 152 G C -0.883 174.079 174.900 0.103 0.000 1.214 152 G CA -0.662 44.579 45.100 0.234 0.000 0.796 152 G HN 0.192 nan 8.290 nan 0.000 0.654 153 A N 0.549 123.370 122.820 0.003 0.000 2.492 153 A HA 0.664 4.984 4.320 0.000 0.000 0.254 153 A C 1.085 178.488 177.584 -0.301 0.000 1.091 153 A CA 1.045 52.994 52.037 -0.148 0.000 0.768 153 A CB 0.294 19.151 19.000 -0.238 0.000 1.028 153 A HN 0.887 nan 8.150 nan 0.000 0.498 154 K N 1.331 121.618 120.400 -0.188 0.000 2.558 154 K HA 0.196 4.516 4.320 0.000 0.000 0.215 154 K C -0.924 175.605 176.600 -0.119 0.000 1.298 154 K CA -0.222 55.965 56.287 -0.167 0.000 1.008 154 K CB 0.414 32.868 32.500 -0.076 0.000 1.073 154 K HN 0.506 nan 8.250 nan 0.000 0.606 155 L N 1.069 122.237 121.223 -0.092 0.000 2.325 155 L HA 0.493 4.833 4.340 0.000 0.000 0.278 155 L C -0.177 176.674 176.870 -0.031 0.000 1.023 155 L CA -0.471 54.342 54.840 -0.046 0.000 0.811 155 L CB 1.264 43.312 42.059 -0.018 0.000 1.249 155 L HN 0.233 nan 8.230 nan 0.000 0.431 156 A N 3.493 126.311 122.820 -0.005 0.000 1.759 156 A HA -0.212 4.108 4.320 0.000 0.000 0.234 156 A C 0.883 178.489 177.584 0.036 0.000 1.288 156 A CA 1.231 53.283 52.037 0.025 0.000 0.717 156 A CB -0.958 18.074 19.000 0.054 0.000 1.193 156 A HN 0.821 nan 8.150 nan 0.000 0.250 157 R N 0.535 121.041 120.500 0.010 0.000 2.541 157 R HA 0.416 4.756 4.340 0.000 0.000 0.332 157 R C 0.681 176.993 176.300 0.020 0.000 0.951 157 R CA 0.323 56.437 56.100 0.024 0.000 1.136 157 R CB 0.565 30.840 30.300 -0.043 0.000 1.449 157 R HN 1.188 nan 8.270 nan 0.000 0.531 158 A N 2.007 124.832 122.820 0.010 0.000 2.409 158 A HA 0.590 4.910 4.320 0.000 0.000 0.262 158 A C 0.577 178.148 177.584 -0.022 0.000 1.113 158 A CA -0.254 51.782 52.037 -0.001 0.000 0.790 158 A CB 0.238 19.250 19.000 0.021 0.000 1.046 158 A HN 0.349 nan 8.150 nan 0.000 0.496 159 A N 1.884 124.660 122.820 -0.073 0.000 2.600 159 A HA 0.388 4.708 4.320 0.000 0.000 0.253 159 A C 1.762 179.338 177.584 -0.013 0.000 0.997 159 A CA 1.208 53.192 52.037 -0.088 0.000 0.820 159 A CB -0.980 17.886 19.000 -0.223 0.000 0.888 159 A HN 2.810 nan 8.150 nan 0.000 0.508 160 G N 2.137 110.925 108.800 -0.019 0.000 2.184 160 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 160 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 160 G C 0.641 175.545 174.900 0.006 0.000 0.975 160 G CA 1.409 46.511 45.100 0.002 0.000 0.642 160 G HN 2.166 nan 8.290 nan 0.000 0.536 161 T N -1.433 113.124 114.554 0.004 0.000 2.770 161 T HA 0.775 5.125 4.350 0.000 0.000 0.281 161 T C 0.283 174.999 174.700 0.027 0.000 0.981 161 T CA 0.694 62.806 62.100 0.020 0.000 0.955 161 T CB 1.941 70.824 68.868 0.026 0.000 1.060 161 T HN 2.036 nan 8.240 nan 0.000 0.531 162 S N -1.458 114.268 115.700 0.043 0.000 2.622 162 S HA 0.631 5.101 4.470 0.000 0.000 0.275 162 S C -1.231 173.399 174.600 0.051 0.000 1.112 162 S CA -0.811 57.426 58.200 0.061 0.000 0.837 162 S CB 0.622 63.854 63.200 0.053 0.000 1.082 162 S HN 1.665 nan 8.310 nan 0.000 0.456 163 A N 0.899 123.753 122.820 0.055 0.000 2.413 163 A HA 0.878 5.198 4.320 0.000 0.000 0.307 163 A C -0.859 176.747 177.584 0.036 0.000 1.087 163 A CA -0.702 51.359 52.037 0.039 0.000 0.750 163 A CB 2.005 21.025 19.000 0.033 0.000 1.296 163 A HN 0.901 nan 8.150 nan 0.000 0.423 164 Q N 1.457 121.275 119.800 0.029 0.000 2.353 164 Q HA 0.487 4.827 4.340 0.000 0.000 0.268 164 Q C -1.128 174.883 176.000 0.019 0.000 1.045 164 Q CA -0.823 54.995 55.803 0.025 0.000 0.811 164 Q CB 1.265 30.018 28.738 0.024 0.000 1.305 164 Q HN 0.676 nan 8.270 nan 0.000 0.447 165 I N 3.938 124.517 120.570 0.015 0.000 2.505 165 I HA -0.051 4.119 4.170 0.000 0.000 0.287 165 I C 0.700 176.825 176.117 0.013 0.000 1.104 165 I CA 0.596 61.902 61.300 0.010 0.000 1.387 165 I CB 0.978 38.980 38.000 0.003 0.000 1.404 165 I HN 0.809 nan 8.210 nan 0.000 0.528 166 Q N 4.158 123.967 119.800 0.015 0.000 2.376 166 Q HA 0.303 4.643 4.340 0.000 0.000 0.206 166 Q C 0.555 176.564 176.000 0.015 0.000 0.921 166 Q CA 0.333 56.145 55.803 0.016 0.000 0.911 166 Q CB 0.849 29.598 28.738 0.018 0.000 1.032 166 Q HN 0.945 nan 8.270 nan 0.000 0.510 167 G N -0.889 107.920 108.800 0.015 0.000 2.328 167 G HA2 0.273 4.233 3.960 0.000 0.000 0.299 167 G HA3 0.273 4.233 3.960 0.000 0.000 0.299 167 G C -1.385 173.524 174.900 0.016 0.000 1.435 167 G CA -1.075 44.034 45.100 0.015 0.000 0.865 167 G HN -0.102 nan 8.290 nan 0.000 0.601 168 R N -0.086 120.423 120.500 0.014 0.000 2.606 168 R HA 0.831 5.171 4.340 0.000 0.000 0.249 168 R C -0.339 175.979 176.300 0.029 0.000 1.127 168 R CA -0.730 55.378 56.100 0.014 0.000 1.133 168 R CB 1.118 31.419 30.300 0.003 0.000 1.243 168 R HN 0.744 nan 8.270 nan 0.000 0.558 169 E N -0.642 119.582 120.200 0.040 0.000 2.616 169 E HA 0.205 4.555 4.350 0.000 0.000 0.347 169 E C -0.282 176.370 176.600 0.087 0.000 1.058 169 E CA 0.421 56.855 56.400 0.058 0.000 0.668 169 E CB -0.200 29.539 29.700 0.065 0.000 1.401 169 E HN 0.862 nan 8.360 nan 0.000 0.400 170 G N 3.648 112.481 108.800 0.055 0.000 2.514 170 G HA2 -0.324 3.636 3.960 0.000 0.000 0.265 170 G HA3 -0.324 3.636 3.960 0.000 0.000 0.265 170 G C 0.366 175.264 174.900 -0.003 0.000 1.150 170 G CA 0.285 45.420 45.100 0.058 0.000 0.959 170 G HN 0.557 nan 8.290 nan 0.000 0.556 171 D N 0.312 120.701 120.400 -0.017 0.000 2.340 171 D HA 0.189 4.829 4.640 0.000 0.000 0.220 171 D C 0.162 176.115 176.300 -0.578 0.000 1.039 171 D CA 0.768 54.594 54.000 -0.289 0.000 0.866 171 D CB 0.249 40.888 40.800 -0.269 0.000 0.913 171 D HN 0.297 nan 8.370 nan 0.000 0.523 172 Y N 0.215 120.416 120.300 -0.165 0.000 2.377 172 Y HA 0.327 4.877 4.550 -0.000 0.000 0.339 172 Y C 0.063 175.907 175.900 -0.094 0.000 1.011 172 Y CA -0.953 57.069 58.100 -0.129 0.000 1.093 172 Y CB 2.269 40.721 38.460 -0.013 0.000 1.201 172 Y HN -0.342 nan 8.280 nan 0.000 0.455 173 V N 5.918 125.854 119.914 0.037 0.000 2.378 173 V HA 0.473 4.593 4.120 0.000 0.000 0.288 173 V C -0.422 175.702 176.094 0.051 0.000 1.016 173 V CA -0.795 61.514 62.300 0.015 0.000 0.840 173 V CB 0.375 32.164 31.823 -0.055 0.000 0.994 173 V HN 0.694 nan 8.190 nan 0.000 0.431 174 I N 7.602 128.205 120.570 0.055 0.000 2.662 174 I HA 0.135 4.305 4.170 0.000 0.000 0.285 174 I C -0.004 176.134 176.117 0.034 0.000 1.161 174 I CA 0.634 61.965 61.300 0.051 0.000 1.415 174 I CB 0.317 38.343 38.000 0.042 0.000 1.385 174 I HN 0.444 nan 8.210 nan 0.000 0.552 175 L N 6.890 128.134 121.223 0.036 0.000 2.342 175 L HA 0.532 4.872 4.340 0.000 0.000 0.271 175 L C 0.054 176.940 176.870 0.028 0.000 1.008 175 L CA -0.867 53.989 54.840 0.027 0.000 0.818 175 L CB 2.023 44.097 42.059 0.025 0.000 1.296 175 L HN 0.554 nan 8.230 nan 0.000 0.427 176 R N 3.070 123.585 120.500 0.024 0.000 2.239 176 R HA 0.524 4.864 4.340 0.000 0.000 0.332 176 R C -1.033 175.282 176.300 0.024 0.000 0.988 176 R CA -0.490 55.624 56.100 0.024 0.000 0.859 176 R CB 0.522 30.835 30.300 0.022 0.000 1.148 176 R HN 0.540 nan 8.270 nan 0.000 0.482 177 L N 6.357 127.595 121.223 0.024 0.000 2.464 177 L HA 0.268 4.608 4.340 0.000 0.000 0.264 177 L C -1.314 175.571 176.870 0.024 0.000 1.199 177 L CA -2.011 52.843 54.840 0.024 0.000 0.818 177 L CB 0.656 42.729 42.059 0.022 0.000 1.102 177 L HN 0.526 nan 8.230 nan 0.000 0.473 178 P HA -0.202 nan 4.420 nan 0.000 0.218 178 P C 1.246 178.561 177.300 0.025 0.000 1.146 178 P CA 1.464 64.580 63.100 0.026 0.000 0.820 178 P CB 0.131 31.848 31.700 0.027 0.000 0.778 179 S N -2.919 112.795 115.700 0.023 0.000 2.528 179 S HA 0.275 4.745 4.470 0.000 0.000 0.219 179 S C 1.668 176.281 174.600 0.021 0.000 0.985 179 S CA 0.520 58.734 58.200 0.022 0.000 0.914 179 S CB -0.756 62.457 63.200 0.022 0.000 0.776 179 S HN 0.285 nan 8.310 nan 0.000 0.526 180 G N 1.059 109.871 108.800 0.021 0.000 2.176 180 G HA2 -0.264 3.696 3.960 0.000 0.000 0.232 180 G HA3 -0.264 3.696 3.960 0.000 0.000 0.232 180 G C -0.197 174.715 174.900 0.019 0.000 0.986 180 G CA 0.105 45.217 45.100 0.019 0.000 0.643 180 G HN 0.708 nan 8.290 nan 0.000 0.522 181 E N 0.321 120.533 120.200 0.020 0.000 2.360 181 E HA 0.431 4.781 4.350 0.000 0.000 0.269 181 E C 0.106 176.721 176.600 0.024 0.000 1.022 181 E CA -0.560 55.853 56.400 0.021 0.000 0.887 181 E CB 0.276 29.989 29.700 0.022 0.000 0.990 181 E HN 0.304 nan 8.360 nan 0.000 0.426 182 L N 5.697 126.934 121.223 0.024 0.000 2.259 182 L HA 0.346 4.686 4.340 0.000 0.000 0.288 182 L C 0.237 177.129 176.870 0.037 0.000 1.051 182 L CA -0.179 54.677 54.840 0.027 0.000 0.824 182 L CB 0.646 42.719 42.059 0.022 0.000 1.206 182 L HN 0.493 nan 8.230 nan 0.000 0.429 183 R N 3.651 124.178 120.500 0.044 0.000 2.670 183 R HA 0.434 4.774 4.340 0.000 0.000 0.289 183 R C -0.870 175.475 176.300 0.075 0.000 0.965 183 R CA -0.819 55.319 56.100 0.062 0.000 0.899 183 R CB 1.562 31.895 30.300 0.055 0.000 1.173 183 R HN 0.393 nan 8.270 nan 0.000 0.456 184 K N 2.562 123.025 120.400 0.105 0.000 2.258 184 K HA 0.331 4.651 4.320 0.000 0.000 0.284 184 K C -1.000 175.698 176.600 0.163 0.000 1.051 184 K CA -0.528 55.838 56.287 0.132 0.000 0.923 184 K CB 1.812 34.377 32.500 0.109 0.000 1.046 184 K HN 0.231 nan 8.250 nan 0.000 0.474 185 V N 2.547 122.598 119.914 0.229 0.000 2.656 185 V HA 0.088 4.208 4.120 0.000 0.000 0.307 185 V C -0.306 175.866 176.094 0.130 0.000 1.051 185 V CA -1.028 61.379 62.300 0.178 0.000 0.893 185 V CB 1.456 33.312 31.823 0.054 0.000 0.999 185 V HN 0.784 nan 8.190 nan 0.000 0.426 186 H N 2.495 121.458 119.070 -0.178 0.000 3.064 186 H HA 0.164 4.720 4.556 0.000 0.000 0.329 186 H C 1.373 176.469 175.328 -0.388 0.000 1.020 186 H CA 1.354 57.001 56.048 -0.669 0.000 1.402 186 H CB 1.394 30.810 29.762 -0.577 0.000 1.379 186 H HN 0.778 nan 8.280 nan 0.000 0.594 187 G N 3.584 111.839 108.800 -0.907 0.000 2.422 187 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 187 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 187 G C 1.152 175.801 174.900 -0.419 0.000 1.146 187 G CA 0.354 45.116 45.100 -0.564 0.000 0.769 187 G HN 0.670 nan 8.290 nan 0.000 0.547 188 E N -0.273 119.790 120.200 -0.228 0.000 2.516 188 E HA 0.005 4.355 4.350 0.000 0.000 0.199 188 E C 0.367 176.945 176.600 -0.037 0.000 1.069 188 E CA -0.113 56.235 56.400 -0.087 0.000 0.876 188 E CB -0.303 29.441 29.700 0.074 0.000 0.843 188 E HN 0.228 nan 8.360 nan 0.000 0.530 189 C N 1.821 121.104 119.300 -0.027 0.000 2.566 189 C HA 0.138 4.598 4.460 0.000 0.000 0.393 189 C C 0.787 175.799 174.990 0.037 0.000 1.309 189 C CA -0.698 58.337 59.018 0.029 0.000 1.801 189 C CB -1.337 26.409 27.740 0.011 0.000 2.493 189 C HN 0.207 nan 8.230 nan 0.000 0.575 190 Y N 1.476 121.804 120.300 0.045 0.000 2.296 190 Y HA 0.431 4.981 4.550 0.000 0.000 0.343 190 Y C 0.703 176.622 175.900 0.031 0.000 1.292 190 Y CA 0.769 58.916 58.100 0.078 0.000 1.490 190 Y CB 0.514 39.115 38.460 0.235 0.000 1.359 190 Y HN 0.799 nan 8.280 nan 0.000 0.599 191 A N 0.967 123.865 122.820 0.131 0.000 2.562 191 A HA 0.379 4.699 4.320 0.000 0.000 0.305 191 A C -0.902 176.658 177.584 -0.040 0.000 1.059 191 A CA -0.514 51.532 52.037 0.015 0.000 0.835 191 A CB 0.374 19.356 19.000 -0.029 0.000 1.299 191 A HN 0.584 nan 8.150 nan 0.000 0.392 192 T N 1.541 115.992 114.554 -0.172 0.000 2.817 192 T HA 0.478 4.828 4.350 0.000 0.000 0.293 192 T C 0.293 174.838 174.700 -0.259 0.000 0.964 192 T CA 0.241 62.204 62.100 -0.228 0.000 1.085 192 T CB 0.532 69.230 68.868 -0.285 0.000 0.921 192 T HN 1.934 nan 8.240 nan 0.000 0.502 193 V N 5.957 125.849 119.914 -0.037 0.000 2.655 193 V HA 0.604 4.724 4.120 0.000 0.000 0.300 193 V C 0.808 177.014 176.094 0.187 0.000 1.044 193 V CA 1.563 63.900 62.300 0.061 0.000 1.095 193 V CB -0.307 31.547 31.823 0.053 0.000 0.952 193 V HN 1.579 nan 8.190 nan 0.000 0.485 194 G N 3.822 112.742 108.800 0.200 0.000 2.434 194 G HA2 0.472 4.432 3.960 0.000 0.000 0.671 194 G HA3 0.472 4.432 3.960 0.000 0.000 0.671 194 G C -0.494 174.538 174.900 0.220 0.000 1.280 194 G CA -0.233 44.978 45.100 0.184 0.000 0.975 194 G HN 2.026 nan 8.290 nan 0.000 0.510 195 A N -1.201 121.642 122.820 0.038 0.000 2.322 195 A HA 0.891 5.211 4.320 0.000 0.000 0.327 195 A C 1.547 178.970 177.584 -0.267 0.000 1.134 195 A CA 0.438 52.451 52.037 -0.040 0.000 0.831 195 A CB 1.390 20.384 19.000 -0.010 0.000 1.288 195 A HN 1.855 nan 8.150 nan 0.000 0.472 196 V N 0.893 120.646 119.914 -0.268 0.000 2.219 196 V HA 0.179 4.299 4.120 0.000 0.000 0.248 196 V C 1.495 177.470 176.094 -0.198 0.000 1.053 196 V CA 2.186 64.297 62.300 -0.314 0.000 1.009 196 V CB -1.736 29.998 31.823 -0.149 0.000 0.636 196 V HN 2.165 nan 8.190 nan 0.000 0.445 197 G N -1.226 107.512 108.800 -0.103 0.000 2.459 197 G HA2 -0.053 3.907 3.960 0.000 0.000 0.685 197 G HA3 -0.053 3.907 3.960 0.000 0.000 0.685 197 G C -0.023 174.861 174.900 -0.027 0.000 1.303 197 G CA 0.019 45.083 45.100 -0.059 0.000 0.907 197 G HN 0.971 nan 8.290 nan 0.000 0.632 198 N N -1.415 117.288 118.700 0.005 0.000 2.725 198 N HA -0.101 4.639 4.740 0.000 0.000 0.251 198 N C 1.243 176.789 175.510 0.059 0.000 1.031 198 N CA 1.157 54.231 53.050 0.041 0.000 0.720 198 N CB -0.905 37.603 38.487 0.034 0.000 0.930 198 N HN 2.041 nan 8.380 nan 0.000 0.543 199 A N -0.386 122.463 122.820 0.048 0.000 2.259 199 A HA 0.028 4.348 4.320 0.000 0.000 0.208 199 A C 1.361 178.995 177.584 0.084 0.000 1.201 199 A CA 0.783 52.858 52.037 0.064 0.000 0.824 199 A CB 0.069 19.091 19.000 0.036 0.000 0.838 199 A HN 0.555 nan 8.150 nan 0.000 0.485 200 D N -1.291 119.162 120.400 0.088 0.000 2.317 200 D HA -0.041 4.599 4.640 0.000 0.000 0.211 200 D C 1.545 177.906 176.300 0.101 0.000 0.966 200 D CA 0.627 54.670 54.000 0.072 0.000 0.876 200 D CB -0.172 40.659 40.800 0.053 0.000 0.927 200 D HN 0.624 nan 8.370 nan 0.000 0.519 201 H N 2.030 121.122 119.070 0.037 0.000 2.260 201 H HA -0.265 4.291 4.556 0.000 0.000 0.288 201 H C 1.823 177.177 175.328 0.044 0.000 1.094 201 H CA 2.745 58.823 56.048 0.050 0.000 1.197 201 H CB -0.072 29.720 29.762 0.050 0.000 1.346 201 H HN 0.148 nan 8.280 nan 0.000 0.486 202 K N -0.494 119.895 120.400 -0.018 0.000 2.286 202 K HA -0.157 4.163 4.320 0.000 0.000 0.203 202 K C 1.187 177.739 176.600 -0.081 0.000 1.045 202 K CA 1.709 57.945 56.287 -0.086 0.000 0.935 202 K CB -0.125 32.378 32.500 0.006 0.000 0.737 202 K HN 0.315 nan 8.250 nan 0.000 0.460 203 N N 1.685 120.360 118.700 -0.042 0.000 2.515 203 N HA 0.060 4.800 4.740 0.000 0.000 0.191 203 N C 0.393 175.885 175.510 -0.031 0.000 1.182 203 N CA 0.435 53.470 53.050 -0.026 0.000 0.879 203 N CB -0.189 38.296 38.487 -0.003 0.000 0.984 203 N HN 0.516 nan 8.380 nan 0.000 0.453 204 I N -1.888 118.642 120.570 -0.067 0.000 2.353 204 I HA 0.338 4.508 4.170 0.000 0.000 0.293 204 I C -0.238 175.860 176.117 -0.031 0.000 0.992 204 I CA -0.978 60.302 61.300 -0.033 0.000 1.268 204 I CB 1.272 39.259 38.000 -0.021 0.000 1.387 204 I HN -0.395 nan 8.210 nan 0.000 0.478 205 V N 7.321 127.241 119.914 0.009 0.000 2.334 205 V HA 0.145 4.265 4.120 0.000 0.000 0.267 205 V C 1.303 177.404 176.094 0.012 0.000 1.040 205 V CA -0.403 61.902 62.300 0.008 0.000 0.866 205 V CB 0.808 32.657 31.823 0.043 0.000 1.019 205 V HN 0.839 nan 8.190 nan 0.000 0.468 206 L N 3.785 124.997 121.223 -0.018 0.000 2.010 206 L HA -0.208 4.132 4.340 0.000 0.000 0.219 206 L C 2.211 179.044 176.870 -0.060 0.000 1.077 206 L CA 2.380 57.197 54.840 -0.039 0.000 0.773 206 L CB -0.515 41.506 42.059 -0.064 0.000 0.892 206 L HN 0.985 nan 8.230 nan 0.000 0.436 207 G N -0.838 107.938 108.800 -0.040 0.000 2.399 207 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 207 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 207 G C 0.341 175.206 174.900 -0.058 0.000 1.096 207 G CA 0.383 45.468 45.100 -0.025 0.000 0.650 207 G HN 0.470 nan 8.290 nan 0.000 0.512 208 K N -0.876 119.439 120.400 -0.141 0.000 2.318 208 K HA 0.874 5.194 4.320 0.000 0.000 0.265 208 K C 1.244 177.736 176.600 -0.180 0.000 1.055 208 K CA -0.080 56.115 56.287 -0.152 0.000 0.896 208 K CB 1.023 33.406 32.500 -0.194 0.000 1.479 208 K HN 0.758 nan 8.250 nan 0.000 0.449 209 A N 0.986 123.710 122.820 -0.160 0.000 1.854 209 A HA 0.106 4.426 4.320 0.000 0.000 0.214 209 A C 1.315 178.768 177.584 -0.218 0.000 1.192 209 A CA 1.681 53.630 52.037 -0.147 0.000 0.611 209 A CB -1.350 17.590 19.000 -0.099 0.000 0.832 209 A HN 0.750 nan 8.150 nan 0.000 0.442 210 G N -2.918 105.708 108.800 -0.290 0.000 2.527 210 G HA2 0.275 4.235 3.960 0.000 0.000 0.279 210 G HA3 0.275 4.235 3.960 0.000 0.000 0.279 210 G C 0.666 175.072 174.900 -0.823 0.000 1.374 210 G CA 0.865 45.680 45.100 -0.475 0.000 1.053 210 G HN 0.819 nan 8.290 nan 0.000 0.539 211 R N -2.367 117.117 120.500 -1.693 0.000 1.373 211 R HA -0.275 4.065 4.340 0.000 0.000 0.053 211 R C 2.226 178.285 176.300 -0.401 0.000 0.951 211 R CA 2.713 58.026 56.100 -1.312 0.000 1.972 211 R CB -1.821 27.930 30.300 -0.916 0.000 0.285 211 R HN 0.584 nan 8.270 nan 0.000 0.723 212 S N -0.513 115.001 115.700 -0.309 0.000 2.399 212 S HA -0.020 4.450 4.470 0.000 0.000 0.231 212 S C 1.557 176.124 174.600 -0.054 0.000 1.022 212 S CA 1.285 59.415 58.200 -0.117 0.000 0.983 212 S CB -0.117 63.019 63.200 -0.107 0.000 0.803 212 S HN 0.396 nan 8.310 nan 0.000 0.480 213 R N 0.303 120.729 120.500 -0.122 0.000 2.075 213 R HA 0.047 4.387 4.340 0.000 0.000 0.226 213 R C 1.967 178.374 176.300 0.179 0.000 1.114 213 R CA 0.942 57.051 56.100 0.015 0.000 0.972 213 R CB -1.123 29.178 30.300 0.003 0.000 0.869 213 R HN 0.531 nan 8.270 nan 0.000 0.437 214 W N 1.359 122.706 121.300 0.078 0.000 2.331 214 W HA -0.083 4.577 4.660 -0.000 0.000 0.291 214 W C 1.585 178.176 176.519 0.121 0.000 1.214 214 W CA 0.538 57.946 57.345 0.105 0.000 1.228 214 W CB -0.841 28.685 29.460 0.109 0.000 1.135 214 W HN 0.022 nan 8.180 nan 0.000 0.537 215 L N 0.397 121.806 121.223 0.309 0.000 2.645 215 L HA 0.275 4.615 4.340 0.000 0.000 0.234 215 L C 1.692 178.671 176.870 0.182 0.000 1.165 215 L CA 0.572 55.551 54.840 0.232 0.000 0.944 215 L CB -1.157 41.013 42.059 0.185 0.000 1.149 215 L HN 0.186 nan 8.230 nan 0.000 0.446 216 G N 0.982 109.893 108.800 0.184 0.000 2.153 216 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 216 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 216 G C 0.294 175.274 174.900 0.132 0.000 0.994 216 G CA -0.136 45.054 45.100 0.149 0.000 0.698 216 G HN 0.464 nan 8.290 nan 0.000 0.521 217 R N 0.701 121.274 120.500 0.121 0.000 2.215 217 R HA 0.336 4.676 4.340 0.000 0.000 0.337 217 R C 0.526 176.892 176.300 0.111 0.000 1.010 217 R CA -0.834 55.338 56.100 0.120 0.000 0.871 217 R CB 0.764 31.124 30.300 0.100 0.000 1.134 217 R HN 0.131 nan 8.270 nan 0.000 0.477 218 R N 3.244 123.836 120.500 0.153 0.000 2.594 218 R HA 0.155 4.495 4.340 0.000 0.000 0.272 218 R C -2.028 174.354 176.300 0.137 0.000 1.074 218 R CA -1.857 54.337 56.100 0.156 0.000 1.105 218 R CB 0.131 30.555 30.300 0.207 0.000 1.008 218 R HN 0.424 nan 8.270 nan 0.000 0.472 219 P HA -0.061 nan 4.420 nan 0.000 0.262 219 P C -0.715 176.432 177.300 -0.254 0.000 1.182 219 P CA 0.455 63.533 63.100 -0.038 0.000 0.761 219 P CB 0.263 31.954 31.700 -0.016 0.000 0.795 220 H N 2.398 121.101 119.070 -0.611 0.000 2.552 220 H HA 0.409 4.965 4.556 0.000 0.000 0.311 220 H C -0.523 174.372 175.328 -0.722 0.000 1.071 220 H CA -0.926 54.334 56.048 -1.312 0.000 1.307 220 H CB 1.024 30.292 29.762 -0.822 0.000 1.416 220 H HN 0.222 nan 8.280 nan 0.000 0.464 221 V N 6.725 126.344 119.914 -0.491 0.000 2.398 221 V HA 0.396 4.516 4.120 0.000 0.000 0.286 221 V C -0.170 175.937 176.094 0.022 0.000 1.026 221 V CA -0.775 61.470 62.300 -0.092 0.000 0.868 221 V CB 0.932 32.740 31.823 -0.025 0.000 0.982 221 V HN 0.894 nan 8.190 nan 0.000 0.443 222 R N 4.378 124.879 120.500 0.002 0.000 2.679 222 R HA 0.237 4.577 4.340 0.000 0.000 0.268 222 R C 1.523 177.730 176.300 -0.155 0.000 1.044 222 R CA 0.518 56.596 56.100 -0.037 0.000 1.105 222 R CB 0.392 30.656 30.300 -0.059 0.000 0.989 222 R HN 0.951 nan 8.270 nan 0.000 0.447 223 G N 1.099 109.688 108.800 -0.351 0.000 2.421 223 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 223 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 223 G C 1.351 175.989 174.900 -0.437 0.000 1.143 223 G CA 0.617 45.176 45.100 -0.902 0.000 0.784 223 G HN 0.671 nan 8.290 nan 0.000 0.541 224 A N 0.831 123.538 122.820 -0.187 0.000 2.076 224 A HA 0.306 4.626 4.320 0.000 0.000 0.220 224 A C 2.359 179.893 177.584 -0.083 0.000 1.160 224 A CA 1.899 53.886 52.037 -0.083 0.000 0.653 224 A CB -0.322 18.636 19.000 -0.071 0.000 0.801 224 A HN 0.787 nan 8.150 nan 0.000 0.455 225 A N -1.379 121.383 122.820 -0.097 0.000 2.415 225 A HA 0.595 4.915 4.320 0.000 0.000 0.248 225 A C 0.777 178.324 177.584 -0.061 0.000 1.299 225 A CA -0.198 51.798 52.037 -0.067 0.000 0.899 225 A CB -0.285 18.680 19.000 -0.058 0.000 0.997 225 A HN 0.511 nan 8.150 nan 0.000 0.506 226 M N -1.246 118.307 119.600 -0.078 0.000 2.758 226 M HA 0.370 4.850 4.480 0.000 0.000 0.281 226 M C -0.625 175.658 176.300 -0.029 0.000 1.082 226 M CA -0.798 54.470 55.300 -0.053 0.000 0.866 226 M CB 0.901 33.461 32.600 -0.065 0.000 1.662 226 M HN 0.201 nan 8.290 nan 0.000 0.515 227 N N -0.457 118.235 118.700 -0.014 0.000 2.471 227 N HA 0.368 5.108 4.740 0.000 0.000 0.288 227 N C -2.308 173.206 175.510 0.007 0.000 1.220 227 N CA -1.310 51.738 53.050 -0.004 0.000 0.893 227 N CB 0.695 39.179 38.487 -0.005 0.000 1.256 227 N HN 0.217 nan 8.380 nan 0.000 0.534 228 P HA -0.196 nan 4.420 nan 0.000 0.217 228 P C 0.996 178.295 177.300 -0.002 0.000 1.151 228 P CA 1.110 64.215 63.100 0.009 0.000 0.849 228 P CB 0.137 31.841 31.700 0.006 0.000 0.787 229 V N -1.528 118.383 119.914 -0.006 0.000 2.626 229 V HA -0.166 3.954 4.120 0.000 0.000 0.252 229 V C 1.527 177.606 176.094 -0.024 0.000 1.067 229 V CA 1.941 64.233 62.300 -0.014 0.000 1.081 229 V CB -1.257 30.560 31.823 -0.010 0.000 0.686 229 V HN 0.125 nan 8.190 nan 0.000 0.468 230 D N -1.440 118.951 120.400 -0.016 0.000 2.346 230 D HA 0.129 4.769 4.640 0.000 0.000 0.206 230 D C 0.590 176.884 176.300 -0.010 0.000 1.001 230 D CA 0.684 54.670 54.000 -0.023 0.000 0.871 230 D CB 0.398 41.191 40.800 -0.011 0.000 0.943 230 D HN 0.590 nan 8.370 nan 0.000 0.518 231 H N -0.875 118.105 119.070 -0.150 0.000 3.057 231 H HA 0.044 4.600 4.556 0.000 0.000 0.308 231 H C -2.309 172.919 175.328 -0.167 0.000 1.276 231 H CA -0.692 55.224 56.048 -0.220 0.000 1.325 231 H CB 1.791 31.417 29.762 -0.227 0.000 1.963 231 H HN -0.328 nan 8.280 nan 0.000 0.524 232 P HA -0.119 nan 4.420 nan 0.000 0.216 232 P C 0.929 178.378 177.300 0.247 0.000 1.150 232 P CA 1.532 64.625 63.100 -0.011 0.000 0.837 232 P CB 0.192 31.785 31.700 -0.180 0.000 0.786 233 H N -0.586 118.710 119.070 0.376 0.000 2.495 233 H HA 0.109 4.665 4.556 0.000 0.000 0.287 233 H C 1.514 176.840 175.328 -0.004 0.000 1.033 233 H CA -0.347 55.756 56.048 0.093 0.000 1.307 233 H CB -0.252 29.487 29.762 -0.038 0.000 1.401 233 H HN 0.182 nan 8.280 nan 0.000 0.555 234 G N 0.182 109.056 108.800 0.124 0.000 2.690 234 G HA2 0.314 4.274 3.960 0.000 0.000 0.239 234 G HA3 0.314 4.274 3.960 0.000 0.000 0.239 234 G C 0.570 175.489 174.900 0.032 0.000 1.233 234 G CA 0.264 45.384 45.100 0.032 0.000 0.847 234 G HN 0.607 nan 8.290 nan 0.000 0.588 235 G N -1.122 107.683 108.800 0.008 0.000 2.512 235 G HA2 0.512 4.472 3.960 0.000 0.000 0.210 235 G HA3 0.512 4.472 3.960 0.000 0.000 0.210 235 G C 0.669 175.568 174.900 -0.001 0.000 1.295 235 G CA 0.558 45.661 45.100 0.005 0.000 0.934 235 G HN 2.921 nan 8.290 nan 0.000 0.554 236 G N -1.065 107.734 108.800 -0.001 0.000 3.138 236 G HA2 0.264 4.224 3.960 0.000 0.000 0.685 236 G HA3 0.264 4.224 3.960 0.000 0.000 0.685 236 G C -0.176 174.718 174.900 -0.010 0.000 0.995 236 G CA 0.676 45.772 45.100 -0.007 0.000 0.849 236 G HN 1.227 nan 8.290 nan 0.000 0.537 237 E N 1.229 121.423 120.200 -0.009 0.000 2.161 237 E HA 0.420 4.771 4.350 0.000 0.000 0.263 237 E C 1.210 177.802 176.600 -0.013 0.000 1.185 237 E CA 1.182 57.575 56.400 -0.010 0.000 0.938 237 E CB 0.263 29.958 29.700 -0.009 0.000 1.023 237 E HN 2.059 nan 8.360 nan 0.000 0.433 238 G N 4.146 112.937 108.800 -0.015 0.000 2.675 238 G HA2 -0.293 3.667 3.960 0.000 0.000 0.196 238 G HA3 -0.293 3.667 3.960 0.000 0.000 0.196 238 G C -0.002 174.885 174.900 -0.021 0.000 0.679 238 G CA 0.589 45.679 45.100 -0.017 0.000 0.886 238 G HN 0.690 nan 8.290 nan 0.000 0.320 239 R N -0.540 119.945 120.500 -0.025 0.000 1.391 239 R HA 0.198 4.538 4.340 0.000 0.000 0.397 239 R C 0.305 176.586 176.300 -0.033 0.000 1.327 239 R CA 2.330 58.411 56.100 -0.031 0.000 1.288 239 R CB -0.976 29.307 30.300 -0.029 0.000 3.628 239 R HN 2.525 nan 8.270 nan 0.000 0.479 240 A N 5.175 127.971 122.820 -0.041 0.000 2.588 240 A HA 0.798 5.118 4.320 0.000 0.000 0.290 240 A C -2.513 175.032 177.584 -0.064 0.000 1.136 240 A CA -0.534 51.476 52.037 -0.044 0.000 0.681 240 A CB 1.555 20.534 19.000 -0.036 0.000 1.282 240 A HN 0.613 nan 8.150 nan 0.000 0.421 241 P HA 0.480 nan 4.420 nan 0.000 0.207 241 P C 0.216 177.441 177.300 -0.125 0.000 1.873 241 P CA -0.391 62.655 63.100 -0.090 0.000 1.100 241 P CB 0.652 32.315 31.700 -0.063 0.000 1.831 242 R N 1.414 121.793 120.500 -0.202 0.000 3.692 242 R HA -0.247 4.093 4.340 0.000 0.000 0.302 242 R C 1.259 177.499 176.300 -0.100 0.000 0.595 242 R CA 2.778 58.699 56.100 -0.297 0.000 1.154 242 R CB -2.225 27.853 30.300 -0.370 0.000 0.832 242 R HN 0.624 nan 8.270 nan 0.000 0.575 243 G N -0.385 108.373 108.800 -0.069 0.000 2.207 243 G HA2 -0.022 3.938 3.960 0.000 0.000 0.193 243 G HA3 -0.022 3.938 3.960 0.000 0.000 0.193 243 G C -0.691 174.209 174.900 -0.001 0.000 1.050 243 G CA 0.115 45.203 45.100 -0.021 0.000 0.780 243 G HN 0.509 nan 8.290 nan 0.000 0.504 244 R N -0.361 120.133 120.500 -0.009 0.000 1.282 244 R HA -0.095 4.245 4.340 0.000 0.000 0.415 244 R C -3.043 173.283 176.300 0.043 0.000 1.333 244 R CA 0.993 57.101 56.100 0.014 0.000 1.160 244 R CB -0.621 29.686 30.300 0.012 0.000 3.395 244 R HN 0.383 nan 8.270 nan 0.000 0.494 245 P HA 0.391 nan 4.420 nan 0.000 0.319 245 P C -2.748 174.626 177.300 0.124 0.000 1.523 245 P CA -1.918 61.221 63.100 0.065 0.000 1.207 245 P CB 1.901 33.637 31.700 0.061 0.000 1.493 246 P HA 0.064 nan 4.420 nan 0.000 0.255 246 P C -0.615 176.826 177.300 0.233 0.000 1.123 246 P CA 1.299 64.544 63.100 0.242 0.000 0.766 246 P CB -0.282 31.503 31.700 0.141 0.000 0.705 247 A N 2.942 125.906 122.820 0.240 0.000 2.479 247 A HA 0.731 5.051 4.320 0.000 0.000 0.296 247 A C 0.042 177.341 177.584 -0.475 0.000 1.121 247 A CA -0.344 51.617 52.037 -0.127 0.000 0.743 247 A CB 1.386 20.297 19.000 -0.149 0.000 1.323 247 A HN 0.450 nan 8.150 nan 0.000 0.415 248 S N 0.603 115.856 115.700 -0.745 0.000 2.693 248 S HA 0.565 5.035 4.470 0.000 0.000 0.276 248 S C -1.683 172.211 174.600 -1.176 0.000 1.192 248 S CA -0.819 56.782 58.200 -0.998 0.000 0.994 248 S CB 1.008 63.191 63.200 -1.695 0.000 1.012 248 S HN 0.504 nan 8.310 nan 0.000 0.550 249 P HA -0.078 nan 4.420 nan 0.000 0.223 249 P C 0.474 177.096 177.300 -1.129 0.000 1.144 249 P CA 1.177 63.441 63.100 -1.394 0.000 0.783 249 P CB -0.040 30.916 31.700 -1.241 0.000 0.771 250 W N -0.923 120.068 121.300 -0.515 0.000 3.278 250 W HA 0.324 4.984 4.660 -0.000 0.000 0.308 250 W C 1.417 177.776 176.519 -0.265 0.000 1.253 250 W CA 0.785 57.957 57.345 -0.288 0.000 1.759 250 W CB -0.222 29.197 29.460 -0.069 0.000 1.093 250 W HN 0.201 nan 8.180 nan 0.000 0.648 251 G N -0.001 108.609 108.800 -0.317 0.000 2.391 251 G HA2 -0.206 3.754 3.960 0.000 0.000 0.204 251 G HA3 -0.206 3.754 3.960 0.000 0.000 0.204 251 G C 0.174 175.042 174.900 -0.054 0.000 1.012 251 G CA -0.208 44.803 45.100 -0.149 0.000 0.651 251 G HN 0.127 nan 8.290 nan 0.000 0.494 252 W N 2.393 123.732 121.300 0.065 0.000 2.150 252 W HA 0.661 5.321 4.660 -0.000 0.000 0.341 252 W C 0.292 176.843 176.519 0.053 0.000 1.276 252 W CA -0.568 56.814 57.345 0.061 0.000 1.238 252 W CB -0.048 29.460 29.460 0.080 0.000 1.128 252 W HN 0.251 nan 8.180 nan 0.000 0.581 253 Q N 1.034 121.053 119.800 0.366 0.000 2.392 253 Q HA 0.048 4.388 4.340 0.000 0.000 0.262 253 Q C 0.518 176.752 176.000 0.390 0.000 1.003 253 Q CA 0.440 56.398 55.803 0.259 0.000 0.888 253 Q CB 1.059 29.910 28.738 0.189 0.000 1.260 253 Q HN 0.563 nan 8.270 nan 0.000 0.435 254 T N 0.771 115.491 114.554 0.277 0.000 3.200 254 T HA 0.102 4.452 4.350 0.000 0.000 0.284 254 T C -0.425 174.404 174.700 0.215 0.000 1.009 254 T CA -0.184 62.112 62.100 0.328 0.000 0.907 254 T CB 0.229 69.257 68.868 0.266 0.000 1.120 254 T HN 0.206 nan 8.240 nan 0.000 0.534 255 K N 1.188 121.686 120.400 0.164 0.000 2.606 255 K HA 0.518 4.838 4.320 0.000 0.000 0.196 255 K C 0.825 177.482 176.600 0.094 0.000 1.048 255 K CA 0.022 56.378 56.287 0.114 0.000 1.017 255 K CB 0.639 33.193 32.500 0.090 0.000 1.413 255 K HN 0.336 nan 8.250 nan 0.000 0.568 256 G N 0.736 109.591 108.800 0.091 0.000 2.238 256 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 256 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 256 G C -0.047 174.889 174.900 0.060 0.000 0.996 256 G CA -0.568 44.571 45.100 0.066 0.000 0.632 256 G HN 0.416 nan 8.290 nan 0.000 0.503 257 L N 2.370 123.641 121.223 0.080 0.000 2.565 257 L HA 0.362 4.702 4.340 0.000 0.000 0.275 257 L C 0.819 177.704 176.870 0.025 0.000 1.137 257 L CA 0.667 55.544 54.840 0.062 0.000 0.915 257 L CB -0.338 41.781 42.059 0.099 0.000 1.232 257 L HN 0.284 nan 8.230 nan 0.000 0.473 258 K N 2.648 123.053 120.400 0.009 0.000 2.469 258 K HA -0.017 4.303 4.320 0.000 0.000 0.274 258 K C 0.940 177.514 176.600 -0.044 0.000 0.983 258 K CA 0.357 56.637 56.287 -0.012 0.000 0.974 258 K CB 0.829 33.324 32.500 -0.008 0.000 0.913 258 K HN 0.630 nan 8.250 nan 0.000 0.493 259 T N 1.380 115.894 114.554 -0.066 0.000 2.954 259 T HA 0.038 4.388 4.350 0.000 0.000 0.252 259 T C -0.182 174.465 174.700 -0.090 0.000 0.983 259 T CA -0.209 61.825 62.100 -0.110 0.000 0.941 259 T CB 0.220 68.980 68.868 -0.180 0.000 1.141 259 T HN 0.647 nan 8.240 nan 0.000 0.500 260 R N 2.437 122.902 120.500 -0.060 0.000 2.640 260 R HA 0.158 4.498 4.340 0.000 0.000 0.270 260 R C 0.006 176.280 176.300 -0.043 0.000 1.024 260 R CA 0.062 56.134 56.100 -0.046 0.000 1.085 260 R CB 0.017 30.301 30.300 -0.027 0.000 0.963 260 R HN 0.025 nan 8.270 nan 0.000 0.426 261 K N 3.335 123.711 120.400 -0.041 0.000 2.453 261 K HA -0.106 4.214 4.320 0.000 0.000 0.280 261 K C 0.781 177.364 176.600 -0.027 0.000 1.045 261 K CA 0.281 56.546 56.287 -0.036 0.000 1.059 261 K CB 0.405 32.886 32.500 -0.032 0.000 0.901 261 K HN 0.749 nan 8.250 nan 0.000 0.475 262 R N 3.303 123.787 120.500 -0.027 0.000 2.096 262 R HA -0.178 4.162 4.340 0.000 0.000 0.240 262 R C 1.056 177.343 176.300 -0.021 0.000 1.139 262 R CA 1.948 58.034 56.100 -0.023 0.000 0.952 262 R CB 0.110 30.398 30.300 -0.021 0.000 0.854 262 R HN 0.563 nan 8.270 nan 0.000 0.436 263 R N 0.142 120.629 120.500 -0.020 0.000 2.466 263 R HA 0.109 4.449 4.340 0.000 0.000 0.279 263 R C -0.195 176.096 176.300 -0.015 0.000 0.976 263 R CA -0.230 55.858 56.100 -0.020 0.000 1.081 263 R CB 0.426 30.715 30.300 -0.019 0.000 1.215 263 R HN 0.011 nan 8.270 nan 0.000 0.546 264 K N 2.821 123.214 120.400 -0.012 0.000 2.491 264 K HA -0.009 4.311 4.320 0.000 0.000 0.279 264 K C -1.322 175.282 176.600 0.007 0.000 1.026 264 K CA -0.959 55.327 56.287 -0.001 0.000 1.070 264 K CB 0.759 33.260 32.500 0.002 0.000 0.887 264 K HN -0.089 nan 8.250 nan 0.000 0.481 265 P HA -0.185 nan 4.420 nan 0.000 0.215 265 P C 1.188 178.533 177.300 0.075 0.000 1.153 265 P CA 1.122 64.239 63.100 0.027 0.000 0.853 265 P CB 0.104 31.831 31.700 0.045 0.000 0.788 266 S N -0.617 115.153 115.700 0.116 0.000 2.461 266 S HA -0.119 4.351 4.470 0.000 0.000 0.249 266 S C 1.314 176.043 174.600 0.215 0.000 1.012 266 S CA 1.017 59.336 58.200 0.199 0.000 0.982 266 S CB -0.780 62.485 63.200 0.109 0.000 0.764 266 S HN 0.239 nan 8.310 nan 0.000 0.506 267 S N 0.093 115.839 115.700 0.077 0.000 2.463 267 S HA 0.259 4.729 4.470 0.000 0.000 0.241 267 S C 0.984 175.528 174.600 -0.094 0.000 1.299 267 S CA -0.071 58.139 58.200 0.016 0.000 0.979 267 S CB -0.212 62.971 63.200 -0.028 0.000 0.950 267 S HN 0.605 nan 8.310 nan 0.000 0.516 268 R N -1.098 119.291 120.500 -0.185 0.000 4.018 268 R HA -0.214 4.126 4.340 0.000 0.000 0.353 268 R C -0.396 175.556 176.300 -0.581 0.000 1.214 268 R CA 1.248 57.116 56.100 -0.387 0.000 1.059 268 R CB -1.269 28.716 30.300 -0.525 0.000 1.512 268 R HN 0.524 nan 8.270 nan 0.000 0.566 269 F N -1.234 118.664 119.950 -0.087 0.000 2.925 269 F HA 0.274 4.801 4.527 -0.000 0.000 0.355 269 F C 0.395 176.157 175.800 -0.063 0.000 1.073 269 F CA -0.498 57.435 58.000 -0.111 0.000 1.127 269 F CB 0.449 39.386 39.000 -0.105 0.000 1.123 269 F HN -0.072 nan 8.300 nan 0.000 0.551 270 I N -0.293 120.337 120.570 0.099 0.000 2.947 270 I HA 0.602 4.772 4.170 0.000 0.000 0.314 270 I C 0.001 176.130 176.117 0.020 0.000 1.028 270 I CA -1.833 59.502 61.300 0.060 0.000 1.077 270 I CB 1.087 39.116 38.000 0.049 0.000 1.274 270 I HN 0.151 nan 8.210 nan 0.000 0.485 271 I N 0.015 120.596 120.570 0.018 0.000 2.559 271 I HA 0.782 4.952 4.170 0.000 0.000 0.315 271 I C -0.472 175.651 176.117 0.009 0.000 1.619 271 I CA -0.173 61.131 61.300 0.007 0.000 0.768 271 I CB -0.350 37.651 38.000 0.003 0.000 1.919 271 I HN 0.971 nan 8.210 nan 0.000 0.569 272 A N 0.817 123.643 122.820 0.011 0.000 2.438 272 A HA 1.038 5.358 4.320 0.000 0.000 0.301 272 A C -0.602 176.989 177.584 0.011 0.000 1.101 272 A CA -0.054 51.990 52.037 0.011 0.000 0.621 272 A CB 1.375 20.384 19.000 0.015 0.000 1.350 272 A HN 1.227 nan 8.150 nan 0.000 0.496 273 R N 0.000 120.507 120.500 0.012 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