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 2wdi_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 0.000 177.556 177.584 -0.046 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 3 V N 1.048 120.920 119.914 -0.070 0.000 3.368 3 V HA -0.117 4.003 4.120 0.000 0.000 0.484 3 V C -0.418 175.619 176.094 -0.096 0.000 0.682 3 V CA 0.910 63.161 62.300 -0.082 0.000 2.029 3 V CB -0.918 30.878 31.823 -0.044 0.000 2.476 3 V HN 0.789 nan 8.190 nan 0.000 0.502 4 K N 3.791 124.109 120.400 -0.136 0.000 2.234 4 K HA 0.638 4.958 4.320 0.000 0.000 0.282 4 K C -0.186 176.291 176.600 -0.205 0.000 1.039 4 K CA -0.622 55.536 56.287 -0.214 0.000 0.928 4 K CB 1.715 34.035 32.500 -0.301 0.000 1.039 4 K HN 0.591 nan 8.250 nan 0.000 0.470 5 K N 2.277 122.541 120.400 -0.226 0.000 2.221 5 K HA 0.490 4.810 4.320 0.000 0.000 0.243 5 K C -1.233 175.229 176.600 -0.231 0.000 0.968 5 K CA -0.671 55.573 56.287 -0.073 0.000 0.846 5 K CB 0.786 33.289 32.500 0.005 0.000 1.141 5 K HN 0.279 nan 8.250 nan 0.000 0.434 6 F N 0.971 120.951 119.950 0.050 0.000 2.579 6 F HA 0.454 4.981 4.527 0.000 0.000 0.324 6 F C 0.388 176.242 175.800 0.089 0.000 1.058 6 F CA -0.874 57.183 58.000 0.095 0.000 0.944 6 F CB 1.393 40.447 39.000 0.090 0.000 1.245 6 F HN 0.283 nan 8.300 nan 0.000 0.477 7 K N 2.183 122.805 120.400 0.370 0.000 2.180 7 K HA 0.183 4.503 4.320 0.000 0.000 0.251 7 K C -2.035 174.701 176.600 0.227 0.000 1.014 7 K CA -1.363 55.080 56.287 0.260 0.000 0.913 7 K CB 0.289 32.939 32.500 0.250 0.000 1.008 7 K HN 0.268 nan 8.250 nan 0.000 0.490 8 P HA -0.001 nan 4.420 nan 0.000 0.235 8 P C -0.559 176.742 177.300 0.002 0.000 1.725 8 P CA 0.038 63.111 63.100 -0.045 0.000 0.894 8 P CB -0.647 31.001 31.700 -0.087 0.000 1.704 9 Y N -1.368 118.926 120.300 -0.010 0.000 2.497 9 Y HA 0.451 5.001 4.550 0.000 0.000 0.345 9 Y C 0.204 176.088 175.900 -0.026 0.000 1.204 9 Y CA -0.612 57.482 58.100 -0.010 0.000 1.265 9 Y CB -0.842 37.627 38.460 0.015 0.000 1.121 9 Y HN 0.050 nan 8.280 nan 0.000 0.493 10 T N 0.358 114.802 114.554 -0.184 0.000 3.478 10 T HA 0.147 4.497 4.350 0.000 0.000 0.436 10 T C -3.242 171.305 174.700 -0.255 0.000 1.554 10 T CA -1.117 60.861 62.100 -0.202 0.000 1.084 10 T CB 0.895 69.607 68.868 -0.261 0.000 1.531 10 T HN 0.039 nan 8.240 nan 0.000 0.452 11 P HA 0.218 nan 4.420 nan 0.000 0.288 11 P C 0.862 178.035 177.300 -0.212 0.000 1.291 11 P CA 1.418 64.385 63.100 -0.222 0.000 0.766 11 P CB 0.202 31.813 31.700 -0.148 0.000 1.242 12 S N -2.346 113.255 115.700 -0.165 0.000 2.754 12 S HA -0.299 4.171 4.470 0.000 0.000 0.270 12 S C 1.104 175.611 174.600 -0.155 0.000 1.319 12 S CA 1.772 59.914 58.200 -0.096 0.000 1.426 12 S CB -2.051 61.090 63.200 -0.098 0.000 1.804 12 S HN 0.766 nan 8.310 nan 0.000 0.712 13 R N 1.440 121.786 120.500 -0.256 0.000 2.596 13 R HA 0.334 4.674 4.340 0.000 0.000 0.369 13 R C 1.627 177.753 176.300 -0.291 0.000 1.042 13 R CA 0.139 56.035 56.100 -0.341 0.000 1.120 13 R CB 0.278 30.261 30.300 -0.529 0.000 1.353 13 R HN 0.735 nan 8.270 nan 0.000 0.564 14 R N -1.319 118.999 120.500 -0.305 0.000 2.404 14 R HA 0.184 4.524 4.340 0.000 0.000 0.237 14 R C 0.204 176.372 176.300 -0.220 0.000 0.907 14 R CA 0.190 56.103 56.100 -0.312 0.000 1.063 14 R CB 0.178 30.162 30.300 -0.528 0.000 1.134 14 R HN 0.191 nan 8.270 nan 0.000 0.529 15 F N 0.058 119.989 119.950 -0.033 0.000 2.740 15 F HA 0.366 4.893 4.527 0.000 0.000 0.304 15 F C 1.061 176.856 175.800 -0.008 0.000 1.098 15 F CA -1.003 56.985 58.000 -0.020 0.000 1.258 15 F CB 0.606 39.580 39.000 -0.043 0.000 1.061 15 F HN -0.092 nan 8.300 nan 0.000 0.598 16 M N 2.067 121.746 119.600 0.132 0.000 2.249 16 M HA 0.120 4.600 4.480 0.000 0.000 0.340 16 M C -0.084 176.350 176.300 0.223 0.000 1.166 16 M CA 0.787 56.126 55.300 0.064 0.000 1.115 16 M CB 0.566 33.077 32.600 -0.148 0.000 1.606 16 M HN 0.123 nan 8.290 nan 0.000 0.448 17 T N 2.216 116.895 114.554 0.208 0.000 2.923 17 T HA 0.746 5.096 4.350 0.000 0.000 0.311 17 T C -0.841 173.980 174.700 0.202 0.000 1.183 17 T CA -0.979 61.275 62.100 0.257 0.000 1.020 17 T CB 1.351 70.295 68.868 0.126 0.000 1.165 17 T HN 0.565 nan 8.240 nan 0.000 0.482 18 V N -0.333 119.684 119.914 0.172 0.000 3.102 18 V HA 0.971 5.091 4.120 0.000 0.000 0.312 18 V C 0.708 176.715 176.094 -0.144 0.000 1.135 18 V CA -1.410 60.926 62.300 0.061 0.000 1.022 18 V CB 1.117 33.033 31.823 0.155 0.000 1.056 18 V HN 1.465 nan 8.190 nan 0.000 0.436 19 A N 0.666 123.312 122.820 -0.290 0.000 2.520 19 A HA 0.251 4.571 4.320 0.000 0.000 0.235 19 A C 0.306 177.456 177.584 -0.723 0.000 1.065 19 A CA 0.299 52.058 52.037 -0.464 0.000 0.764 19 A CB -0.114 18.666 19.000 -0.367 0.000 1.002 19 A HN 0.977 nan 8.150 nan 0.000 0.502 20 D N 1.976 122.161 120.400 -0.357 0.000 2.359 20 D HA 0.137 4.777 4.640 0.000 0.000 0.250 20 D C 0.029 176.255 176.300 -0.123 0.000 1.264 20 D CA 0.152 54.022 54.000 -0.216 0.000 0.911 20 D CB -0.275 40.474 40.800 -0.086 0.000 1.056 20 D HN 0.453 nan 8.370 nan 0.000 0.499 21 F N 1.469 121.445 119.950 0.043 0.000 2.804 21 F HA -0.086 4.441 4.527 0.000 0.000 0.303 21 F C 2.507 178.325 175.800 0.031 0.000 1.154 21 F CA -0.304 57.724 58.000 0.047 0.000 1.401 21 F CB 0.232 39.252 39.000 0.034 0.000 1.106 21 F HN 0.330 nan 8.300 nan 0.000 0.568 22 S N -0.316 115.483 115.700 0.166 0.000 2.368 22 S HA -0.195 4.275 4.470 0.000 0.000 0.224 22 S C 1.843 176.501 174.600 0.097 0.000 1.029 22 S CA 0.958 59.221 58.200 0.104 0.000 0.988 22 S CB -0.296 62.938 63.200 0.057 0.000 0.838 22 S HN 0.296 nan 8.310 nan 0.000 0.462 23 E N 1.975 122.235 120.200 0.101 0.000 2.108 23 E HA -0.189 4.161 4.350 0.000 0.000 0.203 23 E C 1.992 178.644 176.600 0.086 0.000 1.022 23 E CA 1.551 58.001 56.400 0.082 0.000 0.823 23 E CB -0.808 28.944 29.700 0.087 0.000 0.744 23 E HN 0.838 nan 8.360 nan 0.000 0.456 24 I N 0.071 120.718 120.570 0.129 0.000 2.402 24 I HA -0.157 4.013 4.170 0.000 0.000 0.221 24 I C 0.532 176.686 176.117 0.062 0.000 1.059 24 I CA 1.225 62.583 61.300 0.096 0.000 1.371 24 I CB -0.617 37.453 38.000 0.116 0.000 1.182 24 I HN 0.096 nan 8.210 nan 0.000 0.403 25 T N 1.303 115.890 114.554 0.055 0.000 0.542 25 T HA -0.321 4.029 4.350 0.000 0.000 0.774 25 T C 0.602 175.315 174.700 0.022 0.000 0.992 25 T CA 1.817 63.937 62.100 0.034 0.000 4.076 25 T CB -0.714 68.180 68.868 0.044 0.000 2.303 25 T HN 1.085 nan 8.240 nan 0.000 0.398 26 K N -1.446 118.964 120.400 0.017 0.000 3.281 26 K HA -0.279 4.041 4.320 0.000 0.000 0.308 26 K C -0.117 176.491 176.600 0.014 0.000 1.218 26 K CA 2.248 58.544 56.287 0.015 0.000 0.923 26 K CB -2.308 30.202 32.500 0.016 0.000 1.222 26 K HN 1.425 nan 8.250 nan 0.000 0.440 27 T N -0.611 113.949 114.554 0.010 0.000 4.232 27 T HA 0.256 4.606 4.350 0.000 0.000 0.407 27 T C -0.480 174.220 174.700 -0.001 0.000 0.981 27 T CA 0.034 62.141 62.100 0.011 0.000 1.020 27 T CB 1.085 69.969 68.868 0.026 0.000 1.238 27 T HN 0.335 nan 8.240 nan 0.000 0.443 28 E N 3.172 123.362 120.200 -0.016 0.000 2.332 28 E HA 0.272 4.622 4.350 0.000 0.000 0.202 28 E C -1.985 174.604 176.600 -0.018 0.000 0.877 28 E CA -0.038 56.334 56.400 -0.045 0.000 0.979 28 E CB -0.335 29.313 29.700 -0.088 0.000 0.969 28 E HN 0.507 nan 8.360 nan 0.000 0.495 29 P HA 0.078 nan 4.420 nan 0.000 0.271 29 P C -0.274 177.052 177.300 0.043 0.000 1.220 29 P CA 0.171 63.279 63.100 0.013 0.000 0.768 29 P CB 1.011 32.717 31.700 0.011 0.000 0.848 30 E N 2.211 122.443 120.200 0.054 0.000 2.408 30 E HA 0.038 4.388 4.350 0.000 0.000 0.259 30 E C 0.217 176.875 176.600 0.097 0.000 1.110 30 E CA -0.181 56.280 56.400 0.102 0.000 0.929 30 E CB 0.417 30.169 29.700 0.088 0.000 0.971 30 E HN 0.257 nan 8.360 nan 0.000 0.438 31 K N 1.353 121.834 120.400 0.135 0.000 2.737 31 K HA 0.023 4.343 4.320 0.000 0.000 0.251 31 K C 1.083 177.678 176.600 -0.007 0.000 1.280 31 K CA 0.136 56.430 56.287 0.012 0.000 1.219 31 K CB -0.851 31.553 32.500 -0.159 0.000 1.587 31 K HN 0.486 nan 8.250 nan 0.000 0.279 32 S N 1.619 117.332 115.700 0.021 0.000 2.502 32 S HA -0.258 4.212 4.470 0.000 0.000 0.288 32 S C 0.441 175.038 174.600 -0.006 0.000 1.186 32 S CA 1.494 59.703 58.200 0.015 0.000 1.182 32 S CB -0.452 62.756 63.200 0.013 0.000 1.135 32 S HN 0.524 nan 8.310 nan 0.000 0.442 33 L N 2.408 123.618 121.223 -0.021 0.000 3.082 33 L HA -0.046 4.294 4.340 0.000 0.000 0.303 33 L C 1.126 177.972 176.870 -0.042 0.000 0.960 33 L CA 1.166 55.986 54.840 -0.033 0.000 1.094 33 L CB -1.940 40.092 42.059 -0.045 0.000 1.608 33 L HN 0.328 nan 8.230 nan 0.000 0.414 34 V N 1.839 121.740 119.914 -0.021 0.000 4.773 34 V HA -0.384 3.736 4.120 0.000 0.000 0.227 34 V C 1.633 177.714 176.094 -0.021 0.000 0.653 34 V CA 1.688 63.980 62.300 -0.014 0.000 0.744 34 V CB -0.662 31.151 31.823 -0.018 0.000 0.646 34 V HN 0.909 nan 8.190 nan 0.000 0.869 35 K N 0.688 121.077 120.400 -0.017 0.000 2.287 35 K HA 0.334 4.654 4.320 0.000 0.000 0.199 35 K C -1.711 174.912 176.600 0.039 0.000 1.061 35 K CA 0.848 57.134 56.287 -0.003 0.000 0.976 35 K CB -0.075 32.401 32.500 -0.040 0.000 0.898 35 K HN 0.645 nan 8.250 nan 0.000 0.492 36 P HA 0.465 nan 4.420 nan 0.000 0.292 36 P C -0.731 176.620 177.300 0.085 0.000 1.308 36 P CA -0.535 62.592 63.100 0.045 0.000 0.933 36 P CB 2.428 34.157 31.700 0.048 0.000 1.217 37 L N 0.102 121.414 121.223 0.148 0.000 2.393 37 L HA 0.502 4.842 4.340 0.000 0.000 0.260 37 L C 0.463 177.415 176.870 0.135 0.000 1.002 37 L CA -1.210 53.717 54.840 0.144 0.000 0.818 37 L CB 2.575 44.746 42.059 0.188 0.000 1.369 37 L HN 0.361 nan 8.230 nan 0.000 0.412 38 K N 2.598 123.049 120.400 0.085 0.000 2.451 38 K HA 0.076 4.396 4.320 0.000 0.000 0.280 38 K C -0.667 175.973 176.600 0.066 0.000 1.020 38 K CA 0.099 56.426 56.287 0.067 0.000 1.008 38 K CB 0.648 33.173 32.500 0.042 0.000 0.917 38 K HN 0.508 nan 8.250 nan 0.000 0.478 39 K N 3.612 124.054 120.400 0.069 0.000 2.358 39 K HA 0.157 4.477 4.320 0.000 0.000 0.260 39 K C -1.136 175.476 176.600 0.022 0.000 0.956 39 K CA -0.534 55.775 56.287 0.036 0.000 0.834 39 K CB 1.481 34.029 32.500 0.081 0.000 1.102 39 K HN 0.555 nan 8.250 nan 0.000 0.431 40 T N 2.578 117.130 114.554 -0.004 0.000 2.814 40 T HA 0.197 4.547 4.350 0.000 0.000 0.297 40 T C 0.423 175.128 174.700 0.009 0.000 0.956 40 T CA -0.214 61.888 62.100 0.003 0.000 1.123 40 T CB 1.103 69.967 68.868 -0.007 0.000 0.902 40 T HN 0.736 nan 8.240 nan 0.000 0.528 41 G N 0.879 109.692 108.800 0.021 0.000 2.557 41 G HA2 0.633 4.593 3.960 0.000 0.000 0.292 41 G HA3 0.633 4.593 3.960 0.000 0.000 0.292 41 G C 0.092 175.005 174.900 0.022 0.000 1.237 41 G CA -0.367 44.750 45.100 0.029 0.000 0.978 41 G HN 1.096 nan 8.290 nan 0.000 0.498 42 G N -0.854 107.962 108.800 0.026 0.000 2.661 42 G HA2 0.276 4.236 3.960 0.000 0.000 0.262 42 G HA3 0.276 4.236 3.960 0.000 0.000 0.262 42 G C 0.259 175.171 174.900 0.020 0.000 1.310 42 G CA -0.067 45.045 45.100 0.020 0.000 1.160 42 G HN 0.904 nan 8.290 nan 0.000 0.598 43 R N 0.626 121.140 120.500 0.022 0.000 2.339 43 R HA 0.103 4.443 4.340 0.000 0.000 0.199 43 R C 0.824 177.127 176.300 0.005 0.000 1.018 43 R CA 0.943 57.055 56.100 0.019 0.000 1.036 43 R CB -0.325 29.987 30.300 0.021 0.000 0.899 43 R HN 0.548 nan 8.270 nan 0.000 0.473 44 N N 0.022 118.723 118.700 0.002 0.000 2.653 44 N HA 0.183 4.923 4.740 0.000 0.000 0.294 44 N C -0.363 175.144 175.510 -0.005 0.000 1.305 44 N CA -0.771 52.277 53.050 -0.004 0.000 0.827 44 N CB 0.372 38.856 38.487 -0.006 0.000 1.415 44 N HN 0.071 nan 8.380 nan 0.000 0.546 45 N N -0.186 118.509 118.700 -0.008 0.000 2.107 45 N HA 0.050 4.790 4.740 0.000 0.000 0.230 45 N C -0.351 175.154 175.510 -0.008 0.000 1.139 45 N CA 0.498 53.542 53.050 -0.009 0.000 1.110 45 N CB -0.508 37.971 38.487 -0.013 0.000 1.474 45 N HN 0.449 nan 8.380 nan 0.000 0.525 46 Q N 0.096 119.891 119.800 -0.008 0.000 2.916 46 Q HA 0.558 4.899 4.340 0.000 0.000 0.314 46 Q C 0.133 176.130 176.000 -0.005 0.000 1.194 46 Q CA 0.133 55.932 55.803 -0.007 0.000 1.079 46 Q CB 0.398 29.131 28.738 -0.007 0.000 1.322 46 Q HN 0.836 nan 8.270 nan 0.000 0.500 47 G N 0.249 109.046 108.800 -0.004 0.000 4.024 47 G HA2 -0.228 3.732 3.960 0.000 0.000 0.206 47 G HA3 -0.228 3.732 3.960 0.000 0.000 0.206 47 G C -0.171 174.726 174.900 -0.004 0.000 1.608 47 G CA -0.820 44.278 45.100 -0.003 0.000 1.221 47 G HN 0.326 nan 8.290 nan 0.000 0.623 48 R N 1.689 122.186 120.500 -0.005 0.000 2.543 48 R HA 0.482 4.822 4.340 0.000 0.000 0.277 48 R C 0.852 177.146 176.300 -0.009 0.000 1.074 48 R CA -0.330 55.767 56.100 -0.005 0.000 1.076 48 R CB 0.312 30.611 30.300 -0.002 0.000 0.993 48 R HN 0.943 nan 8.270 nan 0.000 0.459 49 I N 0.830 121.392 120.570 -0.014 0.000 2.588 49 I HA 0.025 4.195 4.170 0.000 0.000 0.283 49 I C 0.515 176.622 176.117 -0.016 0.000 1.119 49 I CA 0.280 61.566 61.300 -0.023 0.000 1.419 49 I CB 1.004 38.974 38.000 -0.050 0.000 1.394 49 I HN 0.732 nan 8.210 nan 0.000 0.562 50 T N 3.072 117.617 114.554 -0.015 0.000 3.170 50 T HA 0.399 4.749 4.350 0.000 0.000 0.288 50 T C -0.061 174.636 174.700 -0.005 0.000 0.992 50 T CA -0.332 61.760 62.100 -0.012 0.000 0.909 50 T CB -0.156 68.697 68.868 -0.025 0.000 1.133 50 T HN 0.377 nan 8.240 nan 0.000 0.530 51 V N 1.549 121.461 119.914 -0.002 0.000 2.653 51 V HA 0.442 4.562 4.120 0.000 0.000 0.298 51 V C -0.591 175.476 176.094 -0.045 0.000 1.097 51 V CA -1.122 61.191 62.300 0.021 0.000 0.908 51 V CB 2.123 33.967 31.823 0.036 0.000 1.024 51 V HN 0.321 nan 8.190 nan 0.000 0.435 52 R N 3.361 123.787 120.500 -0.122 0.000 2.615 52 R HA 0.524 4.864 4.340 0.000 0.000 0.270 52 R C 0.216 176.295 176.300 -0.369 0.000 1.081 52 R CA -0.301 55.472 56.100 -0.545 0.000 1.154 52 R CB 0.101 29.663 30.300 -1.230 0.000 1.063 52 R HN 0.629 nan 8.270 nan 0.000 0.519 53 F N -1.711 118.244 119.950 0.008 0.000 3.069 53 F HA -0.295 4.232 4.527 0.000 0.000 0.285 53 F C 0.049 175.878 175.800 0.047 0.000 0.827 53 F CA 0.514 58.524 58.000 0.017 0.000 1.108 53 F CB -1.459 37.543 39.000 0.004 0.000 1.252 53 F HN 0.392 nan 8.300 nan 0.000 0.483 54 R N 0.778 121.357 120.500 0.132 0.000 2.643 54 R HA 0.890 5.230 4.340 0.000 0.000 0.272 54 R C 0.675 177.030 176.300 0.093 0.000 0.995 54 R CA -0.177 55.995 56.100 0.120 0.000 1.032 54 R CB 1.456 31.810 30.300 0.091 0.000 1.126 54 R HN 0.446 nan 8.270 nan 0.000 0.505 55 G N -1.110 107.747 108.800 0.095 0.000 2.347 55 G HA2 0.365 4.325 3.960 0.000 0.000 0.321 55 G HA3 0.365 4.325 3.960 0.000 0.000 0.321 55 G C -0.103 174.853 174.900 0.093 0.000 1.412 55 G CA 0.255 45.403 45.100 0.081 0.000 0.990 55 G HN 0.838 nan 8.290 nan 0.000 0.637 56 G N -0.614 108.235 108.800 0.081 0.000 2.575 56 G HA2 0.444 4.404 3.960 0.000 0.000 0.267 56 G HA3 0.444 4.404 3.960 0.000 0.000 0.267 56 G C 1.573 176.542 174.900 0.114 0.000 1.264 56 G CA 1.666 46.820 45.100 0.090 0.000 0.935 56 G HN 3.212 nan 8.290 nan 0.000 0.568 57 G N -1.956 106.934 108.800 0.151 0.000 3.307 57 G HA2 0.292 4.252 3.960 0.000 0.000 0.686 57 G HA3 0.292 4.252 3.960 0.000 0.000 0.686 57 G C -0.024 174.989 174.900 0.188 0.000 0.983 57 G CA 0.799 46.018 45.100 0.199 0.000 0.804 57 G HN 2.315 nan 8.290 nan 0.000 0.531 58 H N 0.816 119.955 119.070 0.115 0.000 3.184 58 H HA 0.114 4.670 4.556 0.000 0.000 0.318 58 H C 1.245 176.607 175.328 0.057 0.000 1.012 58 H CA 1.417 57.498 56.048 0.055 0.000 1.310 58 H CB 0.535 30.318 29.762 0.035 0.000 1.204 58 H HN 0.864 nan 8.280 nan 0.000 0.597 59 K N 2.990 123.359 120.400 -0.051 0.000 2.485 59 K HA 0.106 4.426 4.320 0.000 0.000 0.277 59 K C -0.512 176.249 176.600 0.267 0.000 0.990 59 K CA 0.186 56.519 56.287 0.078 0.000 0.994 59 K CB 0.541 33.013 32.500 -0.046 0.000 0.906 59 K HN 0.655 nan 8.250 nan 0.000 0.488 60 R N 4.069 124.670 120.500 0.167 0.000 2.564 60 R HA 0.342 4.682 4.340 0.000 0.000 0.284 60 R C -1.492 174.888 176.300 0.133 0.000 1.031 60 R CA -0.867 55.332 56.100 0.165 0.000 0.904 60 R CB 0.839 31.234 30.300 0.159 0.000 1.199 60 R HN 0.459 nan 8.270 nan 0.000 0.443 61 L N 4.297 125.594 121.223 0.123 0.000 2.307 61 L HA 0.329 4.669 4.340 0.000 0.000 0.282 61 L C -0.876 176.077 176.870 0.138 0.000 1.051 61 L CA -0.325 54.584 54.840 0.115 0.000 0.804 61 L CB 1.127 43.235 42.059 0.081 0.000 1.197 61 L HN 0.672 nan 8.230 nan 0.000 0.431 62 Y N 4.069 124.385 120.300 0.026 0.000 2.353 62 Y HA 0.418 4.968 4.550 0.000 0.000 0.340 62 Y C -0.076 175.829 175.900 0.009 0.000 0.972 62 Y CA -0.800 57.306 58.100 0.010 0.000 1.157 62 Y CB 0.634 39.100 38.460 0.011 0.000 1.157 62 Y HN 0.515 nan 8.280 nan 0.000 0.495 63 R N 6.473 126.542 120.500 -0.718 0.000 2.265 63 R HA 0.290 4.630 4.340 0.000 0.000 0.314 63 R C -0.663 175.010 176.300 -1.045 0.000 1.053 63 R CA -0.488 55.247 56.100 -0.607 0.000 0.931 63 R CB 0.482 30.477 30.300 -0.509 0.000 1.024 63 R HN 0.848 nan 8.270 nan 0.000 0.457 64 I N 5.206 125.477 120.570 -0.497 0.000 2.352 64 I HA 0.254 4.424 4.170 0.000 0.000 0.290 64 I C -0.292 175.730 176.117 -0.159 0.000 1.036 64 I CA -0.652 60.474 61.300 -0.290 0.000 1.336 64 I CB 0.334 38.351 38.000 0.029 0.000 1.407 64 I HN 0.521 nan 8.210 nan 0.000 0.497 65 I N 5.375 125.772 120.570 -0.289 0.000 2.750 65 I HA 0.517 4.687 4.170 0.000 0.000 0.308 65 I C -0.812 175.063 176.117 -0.403 0.000 1.016 65 I CA -0.693 60.408 61.300 -0.331 0.000 1.098 65 I CB 1.417 39.077 38.000 -0.565 0.000 1.279 65 I HN 0.530 nan 8.210 nan 0.000 0.454 66 D N 3.602 123.839 120.400 -0.272 0.000 2.339 66 D HA 0.282 4.922 4.640 0.000 0.000 0.241 66 D C -0.281 175.948 176.300 -0.119 0.000 1.183 66 D CA 0.020 53.908 54.000 -0.187 0.000 0.859 66 D CB -0.108 40.639 40.800 -0.088 0.000 1.067 66 D HN 0.502 nan 8.370 nan 0.000 0.484 67 F N 2.786 122.677 119.950 -0.098 0.000 2.661 67 F HA 0.125 4.652 4.527 0.000 0.000 0.306 67 F C 0.588 176.265 175.800 -0.205 0.000 1.094 67 F CA -0.521 57.424 58.000 -0.092 0.000 1.254 67 F CB 0.550 39.532 39.000 -0.029 0.000 1.040 67 F HN 0.206 nan 8.300 nan 0.000 0.562 68 K N -0.027 120.220 120.400 -0.254 0.000 2.668 68 K HA 0.375 4.695 4.320 0.000 0.000 0.246 68 K C -0.182 175.847 176.600 -0.950 0.000 0.976 68 K CA -0.679 55.060 56.287 -0.913 0.000 0.902 68 K CB 1.504 33.213 32.500 -1.318 0.000 1.172 68 K HN -0.032 nan 8.250 nan 0.000 0.452 69 R N 1.514 121.605 120.500 -0.682 0.000 2.334 69 R HA 0.059 4.399 4.340 0.000 0.000 0.216 69 R C 0.266 176.290 176.300 -0.461 0.000 0.905 69 R CA 0.170 56.010 56.100 -0.434 0.000 1.064 69 R CB 0.126 30.361 30.300 -0.108 0.000 1.046 69 R HN 0.829 nan 8.270 nan 0.000 0.508 70 W N 0.322 121.347 121.300 -0.458 0.000 2.982 70 W HA 0.045 4.705 4.660 0.000 0.000 0.239 70 W C 0.439 176.833 176.519 -0.208 0.000 1.303 70 W CA -0.389 56.666 57.345 -0.483 0.000 1.448 70 W CB -0.245 28.867 29.460 -0.581 0.000 1.133 70 W HN -0.116 nan 8.180 nan 0.000 0.698 71 D N 1.712 121.937 120.400 -0.292 0.000 2.078 71 D HA -0.134 4.506 4.640 0.000 0.000 0.193 71 D C 0.655 176.909 176.300 -0.076 0.000 0.990 71 D CA 1.448 55.364 54.000 -0.140 0.000 0.827 71 D CB -0.269 40.380 40.800 -0.252 0.000 0.975 71 D HN 0.282 nan 8.370 nan 0.000 0.451 72 K N 1.417 121.742 120.400 -0.124 0.000 2.559 72 K HA 0.271 4.591 4.320 0.000 0.000 0.236 72 K C -0.716 175.914 176.600 0.049 0.000 1.185 72 K CA -0.252 55.987 56.287 -0.081 0.000 1.157 72 K CB 1.463 33.807 32.500 -0.260 0.000 1.782 72 K HN -0.109 nan 8.250 nan 0.000 0.419 73 V N 1.032 120.991 119.914 0.075 0.000 2.479 73 V HA 0.114 4.234 4.120 0.000 0.000 0.281 73 V C 1.513 177.679 176.094 0.119 0.000 1.031 73 V CA 0.631 63.009 62.300 0.130 0.000 1.038 73 V CB 0.296 32.211 31.823 0.154 0.000 0.981 73 V HN 1.015 nan 8.190 nan 0.000 0.478 74 G N 4.492 113.373 108.800 0.136 0.000 2.320 74 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 74 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 74 G C 0.215 175.184 174.900 0.114 0.000 1.033 74 G CA 0.138 45.304 45.100 0.110 0.000 0.620 74 G HN 0.673 nan 8.290 nan 0.000 0.517 75 I N 4.442 125.094 120.570 0.137 0.000 2.494 75 I HA 0.235 4.405 4.170 0.000 0.000 0.289 75 I C -1.213 175.054 176.117 0.251 0.000 1.106 75 I CA -1.564 59.839 61.300 0.172 0.000 1.369 75 I CB 0.667 38.764 38.000 0.161 0.000 1.410 75 I HN 0.081 nan 8.210 nan 0.000 0.523 76 P HA 0.470 nan 4.420 nan 0.000 0.278 76 P C -1.029 176.253 177.300 -0.030 0.000 1.266 76 P CA -0.379 62.759 63.100 0.063 0.000 0.807 76 P CB 1.873 33.594 31.700 0.036 0.000 1.094 77 A N 0.134 122.821 122.820 -0.221 0.000 2.594 77 A HA 0.549 4.869 4.320 0.000 0.000 0.295 77 A C -0.853 176.601 177.584 -0.217 0.000 1.071 77 A CA -0.764 51.055 52.037 -0.362 0.000 0.685 77 A CB 1.418 19.760 19.000 -1.096 0.000 1.285 77 A HN 0.547 nan 8.150 nan 0.000 0.405 78 K N 0.965 121.288 120.400 -0.129 0.000 2.098 78 K HA 0.607 4.927 4.320 0.000 0.000 0.258 78 K C -1.105 175.429 176.600 -0.110 0.000 0.973 78 K CA -0.437 55.806 56.287 -0.072 0.000 0.898 78 K CB 1.424 33.922 32.500 -0.002 0.000 1.057 78 K HN 0.408 nan 8.250 nan 0.000 0.447 79 V N 4.640 124.500 119.914 -0.089 0.000 2.338 79 V HA 0.068 4.188 4.120 0.000 0.000 0.255 79 V C 1.170 177.195 176.094 -0.114 0.000 1.082 79 V CA 0.182 62.420 62.300 -0.104 0.000 0.951 79 V CB 0.055 31.842 31.823 -0.060 0.000 1.102 79 V HN 0.994 nan 8.190 nan 0.000 0.489 80 A N 4.627 127.306 122.820 -0.234 0.000 1.883 80 A HA 0.319 4.639 4.320 0.000 0.000 0.217 80 A C 1.173 178.679 177.584 -0.130 0.000 1.186 80 A CA 1.793 53.658 52.037 -0.287 0.000 0.624 80 A CB -0.008 18.465 19.000 -0.877 0.000 0.822 80 A HN 1.235 nan 8.150 nan 0.000 0.444 81 A N -2.486 120.273 122.820 -0.102 0.000 2.564 81 A HA 0.652 4.972 4.320 0.000 0.000 0.291 81 A C -1.346 176.237 177.584 -0.001 0.000 1.102 81 A CA -0.455 51.564 52.037 -0.030 0.000 0.660 81 A CB 0.367 19.361 19.000 -0.010 0.000 1.283 81 A HN 0.324 nan 8.150 nan 0.000 0.430 82 I N 1.762 122.338 120.570 0.011 0.000 2.466 82 I HA 0.262 4.432 4.170 0.000 0.000 0.279 82 I C -0.224 175.901 176.117 0.013 0.000 1.033 82 I CA -0.090 61.216 61.300 0.010 0.000 1.123 82 I CB 1.390 39.397 38.000 0.011 0.000 1.237 82 I HN 0.783 nan 8.210 nan 0.000 0.460 83 E N 4.451 124.647 120.200 -0.006 0.000 2.504 83 E HA 0.310 4.660 4.350 0.000 0.000 0.253 83 E C -1.245 175.343 176.600 -0.019 0.000 1.151 83 E CA -0.788 55.608 56.400 -0.006 0.000 0.972 83 E CB 1.610 31.303 29.700 -0.011 0.000 1.247 83 E HN 0.389 nan 8.360 nan 0.000 0.519 84 Y N 0.752 120.969 120.300 -0.138 0.000 2.323 84 Y HA 0.219 4.769 4.550 0.000 0.000 0.331 84 Y C -0.814 174.984 175.900 -0.170 0.000 1.092 84 Y CA -0.428 57.583 58.100 -0.149 0.000 1.150 84 Y CB 1.285 39.619 38.460 -0.209 0.000 1.200 84 Y HN 0.320 nan 8.280 nan 0.000 0.472 85 D N 7.780 127.743 120.400 -0.729 0.000 2.492 85 D HA 0.263 4.903 4.640 0.000 0.000 0.248 85 D C -2.107 173.796 176.300 -0.662 0.000 1.101 85 D CA -2.266 51.423 54.000 -0.518 0.000 0.840 85 D CB 2.596 43.156 40.800 -0.400 0.000 1.209 85 D HN 0.382 nan 8.370 nan 0.000 0.524 86 P HA -0.035 nan 4.420 nan 0.000 0.222 86 P C 0.534 177.800 177.300 -0.058 0.000 1.153 86 P CA 0.448 63.503 63.100 -0.076 0.000 0.798 86 P CB 0.614 32.386 31.700 0.121 0.000 0.796 87 N N 0.590 119.258 118.700 -0.052 0.000 2.521 87 N HA -0.011 4.729 4.740 0.000 0.000 0.188 87 N C 0.925 176.431 175.510 -0.007 0.000 1.146 87 N CA 0.498 53.562 53.050 0.024 0.000 0.893 87 N CB 0.152 38.712 38.487 0.121 0.000 0.975 87 N HN 0.489 nan 8.380 nan 0.000 0.451 88 R N -1.911 118.530 120.500 -0.098 0.000 2.733 88 R HA 0.358 4.698 4.340 0.000 0.000 0.272 88 R C 0.460 176.653 176.300 -0.179 0.000 1.029 88 R CA -0.649 55.394 56.100 -0.095 0.000 0.888 88 R CB 0.354 30.613 30.300 -0.069 0.000 1.251 88 R HN -0.156 nan 8.270 nan 0.000 0.464 89 S N -0.019 115.557 115.700 -0.207 0.000 2.406 89 S HA 0.114 4.584 4.470 0.000 0.000 0.224 89 S C 1.201 175.599 174.600 -0.336 0.000 1.030 89 S CA 0.277 58.221 58.200 -0.428 0.000 0.958 89 S CB -0.171 62.696 63.200 -0.556 0.000 0.811 89 S HN 0.739 nan 8.310 nan 0.000 0.489 90 A N 2.460 125.155 122.820 -0.208 0.000 2.346 90 A HA 0.525 4.845 4.320 0.000 0.000 0.252 90 A C 0.506 177.992 177.584 -0.163 0.000 1.089 90 A CA -0.472 51.475 52.037 -0.149 0.000 0.797 90 A CB 0.305 19.253 19.000 -0.086 0.000 1.047 90 A HN 0.366 nan 8.150 nan 0.000 0.494 91 R N 0.244 120.668 120.500 -0.126 0.000 2.598 91 R HA 0.469 4.809 4.340 0.000 0.000 0.279 91 R C -0.173 176.047 176.300 -0.134 0.000 0.984 91 R CA -0.645 55.375 56.100 -0.134 0.000 0.999 91 R CB 1.310 31.576 30.300 -0.057 0.000 1.114 91 R HN 0.771 nan 8.270 nan 0.000 0.493 92 I N -1.679 118.779 120.570 -0.185 0.000 2.947 92 I HA 0.753 4.923 4.170 0.000 0.000 0.314 92 I C -0.682 175.370 176.117 -0.109 0.000 1.028 92 I CA -1.149 60.033 61.300 -0.196 0.000 1.077 92 I CB 1.412 39.151 38.000 -0.435 0.000 1.274 92 I HN 0.582 nan 8.210 nan 0.000 0.485 93 A N 4.271 127.076 122.820 -0.025 0.000 2.374 93 A HA 0.603 4.923 4.320 0.000 0.000 0.305 93 A C -0.999 176.695 177.584 0.183 0.000 1.053 93 A CA -0.650 51.413 52.037 0.044 0.000 0.726 93 A CB 1.387 20.400 19.000 0.021 0.000 1.229 93 A HN 0.849 nan 8.150 nan 0.000 0.431 94 L N 4.167 125.493 121.223 0.172 0.000 2.260 94 L HA 0.585 4.925 4.340 0.000 0.000 0.289 94 L C -1.515 175.267 176.870 -0.146 0.000 1.057 94 L CA -0.702 54.194 54.840 0.094 0.000 0.811 94 L CB 0.642 42.723 42.059 0.036 0.000 1.184 94 L HN 0.711 nan 8.230 nan 0.000 0.429 95 L N 2.870 124.001 121.223 -0.155 0.000 2.356 95 L HA 0.523 4.863 4.340 0.000 0.000 0.277 95 L C -0.377 176.392 176.870 -0.167 0.000 0.996 95 L CA -0.672 54.036 54.840 -0.221 0.000 0.822 95 L CB 1.275 43.218 42.059 -0.194 0.000 1.256 95 L HN 0.335 nan 8.230 nan 0.000 0.413 96 H N 2.440 121.457 119.070 -0.088 0.000 2.646 96 H HA 0.334 4.890 4.556 0.000 0.000 0.325 96 H C -0.919 174.366 175.328 -0.072 0.000 1.075 96 H CA 0.003 56.032 56.048 -0.033 0.000 1.421 96 H CB 0.600 30.345 29.762 -0.030 0.000 1.461 96 H HN 0.584 nan 8.280 nan 0.000 0.525 97 Y N 0.733 121.087 120.300 0.090 0.000 2.354 97 Y HA 0.001 4.551 4.550 0.000 0.000 0.322 97 Y C 1.774 177.694 175.900 0.033 0.000 1.253 97 Y CA -0.499 57.627 58.100 0.043 0.000 1.272 97 Y CB 0.949 39.418 38.460 0.014 0.000 1.255 97 Y HN 0.315 nan 8.280 nan 0.000 0.500 98 V N 0.490 120.502 119.914 0.164 0.000 2.594 98 V HA -0.262 3.858 4.120 0.000 0.000 0.253 98 V C 1.715 177.863 176.094 0.090 0.000 1.069 98 V CA 1.967 64.323 62.300 0.093 0.000 1.082 98 V CB -0.377 31.491 31.823 0.075 0.000 0.680 98 V HN 0.814 nan 8.190 nan 0.000 0.469 99 D N 0.317 120.797 120.400 0.132 0.000 2.158 99 D HA -0.112 4.528 4.640 0.000 0.000 0.197 99 D C 1.961 178.288 176.300 0.045 0.000 0.995 99 D CA 1.976 56.021 54.000 0.074 0.000 0.846 99 D CB -0.030 40.801 40.800 0.053 0.000 0.941 99 D HN 0.568 nan 8.370 nan 0.000 0.456 100 G N 0.336 109.177 108.800 0.069 0.000 2.253 100 G HA2 -0.246 3.714 3.960 0.000 0.000 0.209 100 G HA3 -0.246 3.714 3.960 0.000 0.000 0.209 100 G C 0.261 175.180 174.900 0.031 0.000 0.997 100 G CA 0.302 45.414 45.100 0.021 0.000 0.640 100 G HN 0.485 nan 8.290 nan 0.000 0.496 101 E N 1.411 121.640 120.200 0.049 0.000 2.338 101 E HA 0.544 4.894 4.350 0.000 0.000 0.272 101 E C 0.042 176.720 176.600 0.130 0.000 1.029 101 E CA -0.319 56.093 56.400 0.020 0.000 0.872 101 E CB 0.391 30.039 29.700 -0.088 0.000 1.015 101 E HN 0.346 nan 8.360 nan 0.000 0.417 102 K N 3.939 124.389 120.400 0.082 0.000 2.156 102 K HA 0.535 4.855 4.320 0.000 0.000 0.254 102 K C -0.335 176.264 176.600 -0.002 0.000 0.950 102 K CA -0.806 55.546 56.287 0.110 0.000 0.849 102 K CB 1.643 34.189 32.500 0.077 0.000 1.100 102 K HN 0.476 nan 8.250 nan 0.000 0.434 103 R N 1.376 121.878 120.500 0.004 0.000 2.795 103 R HA 0.378 4.718 4.340 0.000 0.000 0.268 103 R C -1.092 175.145 176.300 -0.105 0.000 1.041 103 R CA -0.933 55.136 56.100 -0.051 0.000 0.927 103 R CB 0.999 31.352 30.300 0.087 0.000 1.235 103 R HN 0.555 nan 8.270 nan 0.000 0.463 104 Y N 0.136 120.404 120.300 -0.053 0.000 2.468 104 Y HA 0.607 5.157 4.550 0.000 0.000 0.342 104 Y C -0.286 175.555 175.900 -0.097 0.000 1.021 104 Y CA -1.251 56.791 58.100 -0.096 0.000 1.079 104 Y CB 2.342 40.707 38.460 -0.158 0.000 1.226 104 Y HN 0.406 nan 8.280 nan 0.000 0.460 105 I N 3.738 124.387 120.570 0.132 0.000 2.656 105 I HA 0.351 4.521 4.170 0.000 0.000 0.292 105 I C -1.217 174.928 176.117 0.048 0.000 1.144 105 I CA -0.963 60.380 61.300 0.073 0.000 1.038 105 I CB 1.695 39.757 38.000 0.103 0.000 1.244 105 I HN 0.605 nan 8.210 nan 0.000 0.420 106 I N 7.636 128.265 120.570 0.098 0.000 2.680 106 I HA 0.263 4.433 4.170 0.000 0.000 0.286 106 I C 0.489 176.643 176.117 0.062 0.000 1.144 106 I CA -0.000 61.354 61.300 0.091 0.000 1.370 106 I CB 0.221 38.373 38.000 0.253 0.000 1.420 106 I HN 0.855 nan 8.210 nan 0.000 0.540 107 A N 10.443 133.256 122.820 -0.011 0.000 2.526 107 A HA 0.240 4.560 4.320 0.000 0.000 0.267 107 A C -2.128 175.402 177.584 -0.090 0.000 1.095 107 A CA -0.921 51.102 52.037 -0.025 0.000 0.775 107 A CB -0.796 18.184 19.000 -0.033 0.000 1.036 107 A HN 0.634 nan 8.150 nan 0.000 0.510 108 P HA 0.084 nan 4.420 nan 0.000 0.274 108 P C -0.597 176.645 177.300 -0.097 0.000 1.256 108 P CA -0.390 62.580 63.100 -0.216 0.000 0.795 108 P CB 0.670 32.364 31.700 -0.011 0.000 1.038 109 D N -0.607 119.737 120.400 -0.093 0.000 2.348 109 D HA 0.320 4.960 4.640 0.000 0.000 0.253 109 D C 1.372 177.668 176.300 -0.008 0.000 1.161 109 D CA 1.136 55.113 54.000 -0.039 0.000 0.876 109 D CB 0.056 40.836 40.800 -0.033 0.000 1.160 109 D HN 0.687 nan 8.370 nan 0.000 0.459 110 G N 3.822 112.622 108.800 0.000 0.000 2.339 110 G HA2 -0.216 3.744 3.960 0.000 0.000 0.209 110 G HA3 -0.216 3.744 3.960 0.000 0.000 0.209 110 G C 0.360 175.268 174.900 0.013 0.000 1.015 110 G CA -0.068 45.038 45.100 0.011 0.000 0.635 110 G HN 0.543 nan 8.290 nan 0.000 0.499 111 L N 1.706 122.937 121.223 0.014 0.000 2.543 111 L HA 0.398 4.738 4.340 0.000 0.000 0.285 111 L C 0.348 177.224 176.870 0.009 0.000 1.236 111 L CA 1.412 56.261 54.840 0.016 0.000 0.871 111 L CB 0.488 42.558 42.059 0.019 0.000 1.121 111 L HN 0.611 nan 8.230 nan 0.000 0.501 112 Q N 2.001 121.804 119.800 0.006 0.000 2.389 112 Q HA 0.392 4.732 4.340 0.000 0.000 0.277 112 Q C -0.857 175.142 176.000 -0.002 0.000 1.082 112 Q CA -0.928 54.877 55.803 0.004 0.000 0.810 112 Q CB 2.630 31.372 28.738 0.007 0.000 1.374 112 Q HN 0.510 nan 8.270 nan 0.000 0.422 113 V N 0.295 120.208 119.914 -0.002 0.000 2.475 113 V HA 0.428 4.548 4.120 0.000 0.000 0.292 113 V C 1.042 177.134 176.094 -0.004 0.000 1.003 113 V CA 1.156 63.451 62.300 -0.007 0.000 1.120 113 V CB -0.514 31.307 31.823 -0.002 0.000 0.937 113 V HN 1.122 nan 8.190 nan 0.000 0.476 114 G N 2.817 111.612 108.800 -0.009 0.000 2.909 114 G HA2 -0.164 3.796 3.960 0.000 0.000 0.198 114 G HA3 -0.164 3.796 3.960 0.000 0.000 0.198 114 G C 0.245 175.140 174.900 -0.007 0.000 1.124 114 G CA -0.007 45.091 45.100 -0.003 0.000 0.796 114 G HN 0.743 nan 8.290 nan 0.000 0.489 115 Q N 0.965 120.760 119.800 -0.008 0.000 2.523 115 Q HA 0.351 4.691 4.340 0.000 0.000 0.283 115 Q C 0.380 176.368 176.000 -0.020 0.000 1.140 115 Q CA 0.869 56.667 55.803 -0.008 0.000 0.981 115 Q CB 0.368 29.104 28.738 -0.004 0.000 1.310 115 Q HN 0.638 nan 8.270 nan 0.000 0.483 116 Q N 0.416 120.206 119.800 -0.017 0.000 2.241 116 Q HA 0.721 5.061 4.340 0.000 0.000 0.262 116 Q C -1.668 174.313 176.000 -0.031 0.000 1.014 116 Q CA -0.722 55.062 55.803 -0.031 0.000 0.885 116 Q CB 1.970 30.697 28.738 -0.018 0.000 1.311 116 Q HN 0.453 nan 8.270 nan 0.000 0.461 117 V N 2.115 121.996 119.914 -0.054 0.000 3.204 117 V HA 0.837 4.957 4.120 0.000 0.000 0.298 117 V C -1.994 174.078 176.094 -0.036 0.000 1.328 117 V CA -0.387 61.892 62.300 -0.035 0.000 1.035 117 V CB 2.249 34.046 31.823 -0.043 0.000 1.095 117 V HN 0.703 nan 8.190 nan 0.000 0.442 118 V N 3.481 123.411 119.914 0.027 0.000 3.225 118 V HA 0.952 5.072 4.120 0.000 0.000 0.293 118 V C -0.839 175.335 176.094 0.134 0.000 1.405 118 V CA 0.191 62.538 62.300 0.080 0.000 1.038 118 V CB 2.218 34.090 31.823 0.082 0.000 1.123 118 V HN 2.004 nan 8.190 nan 0.000 0.447 119 A N 2.267 125.200 122.820 0.188 0.000 2.365 119 A HA 1.078 5.398 4.320 0.000 0.000 0.318 119 A C 0.069 177.834 177.584 0.302 0.000 1.091 119 A CA 0.118 52.314 52.037 0.265 0.000 0.763 119 A CB 1.629 20.785 19.000 0.259 0.000 1.248 119 A HN 2.523 nan 8.150 nan 0.000 0.442 120 G N 0.759 109.802 108.800 0.404 0.000 2.336 120 G HA2 0.407 4.367 3.960 0.000 0.000 0.300 120 G HA3 0.407 4.367 3.960 0.000 0.000 0.300 120 G C -3.034 172.027 174.900 0.269 0.000 1.375 120 G CA -0.069 45.249 45.100 0.363 0.000 0.885 120 G HN 0.322 nan 8.290 nan 0.000 0.599 121 P HA 0.088 nan 4.420 nan 0.000 0.217 121 P C 1.320 178.567 177.300 -0.087 0.000 1.154 121 P CA 1.709 64.864 63.100 0.091 0.000 0.841 121 P CB -0.001 31.670 31.700 -0.048 0.000 0.788 122 D N 0.561 120.935 120.400 -0.044 0.000 2.182 122 D HA -0.088 4.552 4.640 0.000 0.000 0.201 122 D C 0.804 177.102 176.300 -0.003 0.000 0.986 122 D CA 0.490 54.463 54.000 -0.045 0.000 0.847 122 D CB -1.275 39.522 40.800 -0.006 0.000 0.942 122 D HN 0.103 nan 8.370 nan 0.000 0.467 123 A N 1.657 124.505 122.820 0.047 0.000 2.616 123 A HA 0.154 4.474 4.320 0.000 0.000 0.234 123 A C -1.805 175.804 177.584 0.042 0.000 1.024 123 A CA -0.621 51.453 52.037 0.062 0.000 0.758 123 A CB -0.304 18.759 19.000 0.105 0.000 0.939 123 A HN 0.233 nan 8.150 nan 0.000 0.510 124 P HA 0.169 nan 4.420 nan 0.000 0.280 124 P C -0.367 176.956 177.300 0.038 0.000 1.244 124 P CA -0.362 62.756 63.100 0.030 0.000 0.784 124 P CB 0.712 32.427 31.700 0.025 0.000 0.913 125 I N 4.079 124.670 120.570 0.035 0.000 2.472 125 I HA 0.012 4.182 4.170 0.000 0.000 0.305 125 I C 1.023 177.163 176.117 0.037 0.000 1.196 125 I CA 0.943 62.266 61.300 0.039 0.000 1.613 125 I CB -1.599 36.423 38.000 0.036 0.000 1.501 125 I HN 0.513 nan 8.210 nan 0.000 0.754 126 Q N 3.347 123.172 119.800 0.042 0.000 2.435 126 Q HA 0.430 4.770 4.340 0.000 0.000 0.282 126 Q C -0.950 175.082 176.000 0.054 0.000 1.020 126 Q CA -0.976 54.853 55.803 0.043 0.000 0.820 126 Q CB 1.883 30.642 28.738 0.035 0.000 1.436 126 Q HN -0.010 nan 8.270 nan 0.000 0.395 127 V N 1.862 121.812 119.914 0.060 0.000 2.800 127 V HA 0.049 4.169 4.120 0.000 0.000 0.299 127 V C 1.514 177.659 176.094 0.084 0.000 1.151 127 V CA 2.201 64.550 62.300 0.081 0.000 1.297 127 V CB -0.565 31.299 31.823 0.068 0.000 0.835 127 V HN 1.184 nan 8.190 nan 0.000 0.484 128 G N 3.599 112.472 108.800 0.123 0.000 2.213 128 G HA2 -0.220 3.740 3.960 0.000 0.000 0.236 128 G HA3 -0.220 3.740 3.960 0.000 0.000 0.236 128 G C 0.128 175.079 174.900 0.085 0.000 0.991 128 G CA 0.040 45.207 45.100 0.112 0.000 0.629 128 G HN 0.648 nan 8.290 nan 0.000 0.517 129 N N 1.349 120.095 118.700 0.075 0.000 2.479 129 N HA 0.643 5.383 4.740 0.000 0.000 0.285 129 N C 0.250 175.817 175.510 0.096 0.000 1.075 129 N CA 0.633 53.733 53.050 0.084 0.000 0.967 129 N CB 1.663 40.195 38.487 0.076 0.000 1.137 129 N HN 0.701 nan 8.380 nan 0.000 0.472 130 A N 1.916 124.832 122.820 0.160 0.000 2.306 130 A HA 0.829 5.149 4.320 0.000 0.000 0.330 130 A C -0.780 176.962 177.584 0.263 0.000 1.146 130 A CA -0.285 51.896 52.037 0.240 0.000 0.827 130 A CB 0.379 19.603 19.000 0.373 0.000 1.178 130 A HN 0.530 nan 8.150 nan 0.000 0.490 131 L N -0.319 120.905 121.223 0.001 0.000 2.794 131 L HA 0.472 4.812 4.340 0.000 0.000 0.261 131 L C -2.969 173.435 176.870 -0.777 0.000 0.989 131 L CA -1.492 53.118 54.840 -0.384 0.000 0.900 131 L CB 0.959 43.002 42.059 -0.027 0.000 1.473 131 L HN 0.289 nan 8.230 nan 0.000 0.414 132 P HA 0.266 nan 4.420 nan 0.000 0.268 132 P C 0.959 178.019 177.300 -0.401 0.000 1.205 132 P CA -0.177 62.532 63.100 -0.651 0.000 0.771 132 P CB 0.585 31.902 31.700 -0.638 0.000 0.858 133 L N 2.766 123.837 121.223 -0.253 0.000 2.129 133 L HA -0.245 4.095 4.340 0.000 0.000 0.212 133 L C 2.520 179.274 176.870 -0.192 0.000 1.087 133 L CA 1.655 56.400 54.840 -0.159 0.000 0.757 133 L CB -0.715 41.294 42.059 -0.083 0.000 0.896 133 L HN 0.512 nan 8.230 nan 0.000 0.434 134 R N 0.515 120.807 120.500 -0.348 0.000 2.127 134 R HA -0.181 4.159 4.340 0.000 0.000 0.238 134 R C 1.588 177.752 176.300 -0.227 0.000 1.134 134 R CA 1.701 57.584 56.100 -0.362 0.000 0.975 134 R CB -0.765 29.193 30.300 -0.570 0.000 0.865 134 R HN 0.298 nan 8.270 nan 0.000 0.447 135 F N 1.283 121.195 119.950 -0.065 0.000 2.664 135 F HA 0.378 4.905 4.527 0.000 0.000 0.301 135 F C 0.362 176.135 175.800 -0.046 0.000 1.126 135 F CA -0.786 57.183 58.000 -0.053 0.000 1.373 135 F CB 0.343 39.306 39.000 -0.062 0.000 1.042 135 F HN -0.112 nan 8.300 nan 0.000 0.535 136 I N 1.345 121.958 120.570 0.072 0.000 2.404 136 I HA 0.299 4.469 4.170 0.000 0.000 0.293 136 I C -2.426 173.713 176.117 0.037 0.000 0.992 136 I CA -2.528 58.799 61.300 0.046 0.000 1.149 136 I CB 1.356 39.360 38.000 0.007 0.000 1.315 136 I HN -0.253 nan 8.210 nan 0.000 0.446 137 P HA -0.033 nan 4.420 nan 0.000 0.262 137 P C -0.172 177.141 177.300 0.022 0.000 1.199 137 P CA -0.054 63.065 63.100 0.031 0.000 0.763 137 P CB 0.427 32.144 31.700 0.030 0.000 0.790 138 V N 4.431 124.355 119.914 0.018 0.000 2.584 138 V HA 0.214 4.334 4.120 0.000 0.000 0.303 138 V C 1.356 177.459 176.094 0.015 0.000 1.035 138 V CA 2.188 64.496 62.300 0.014 0.000 1.172 138 V CB -0.567 31.263 31.823 0.012 0.000 0.896 138 V HN 0.975 nan 8.190 nan 0.000 0.486 139 G N 3.802 112.611 108.800 0.015 0.000 2.352 139 G HA2 -0.205 3.755 3.960 0.000 0.000 0.204 139 G HA3 -0.205 3.755 3.960 0.000 0.000 0.204 139 G C 0.357 175.268 174.900 0.019 0.000 1.004 139 G CA 0.266 45.375 45.100 0.016 0.000 0.648 139 G HN 1.628 nan 8.290 nan 0.000 0.491 140 T N 0.434 115.001 114.554 0.021 0.000 2.926 140 T HA 0.543 4.893 4.350 0.000 0.000 0.307 140 T C 0.679 175.397 174.700 0.029 0.000 1.059 140 T CA 0.107 62.222 62.100 0.026 0.000 1.122 140 T CB 1.885 70.769 68.868 0.028 0.000 0.972 140 T HN 1.661 nan 8.240 nan 0.000 0.545 141 V N 0.867 120.804 119.914 0.038 0.000 2.567 141 V HA 0.844 4.964 4.120 0.000 0.000 0.289 141 V C 0.106 176.238 176.094 0.064 0.000 1.049 141 V CA -0.825 61.503 62.300 0.048 0.000 0.969 141 V CB 0.951 32.805 31.823 0.052 0.000 0.995 141 V HN 0.940 nan 8.190 nan 0.000 0.471 142 V N 4.570 124.525 119.914 0.067 0.000 3.159 142 V HA 0.758 4.878 4.120 0.000 0.000 0.308 142 V C -1.047 175.111 176.094 0.106 0.000 1.190 142 V CA -0.260 62.076 62.300 0.061 0.000 1.037 142 V CB 2.295 34.117 31.823 -0.001 0.000 1.060 142 V HN 1.451 nan 8.190 nan 0.000 0.437 143 H N 2.480 121.568 119.070 0.031 0.000 2.941 143 H HA 0.730 5.286 4.556 0.000 0.000 0.344 143 H C 0.114 175.460 175.328 0.029 0.000 1.235 143 H CA -0.375 55.686 56.048 0.023 0.000 1.149 143 H CB 1.707 31.483 29.762 0.024 0.000 1.885 143 H HN 2.013 nan 8.280 nan 0.000 0.558 144 A N 0.451 123.321 122.820 0.083 0.000 2.822 144 A HA -0.152 4.168 4.320 0.000 0.000 0.287 144 A C 0.060 177.618 177.584 -0.044 0.000 1.479 144 A CA 0.760 52.793 52.037 -0.007 0.000 0.779 144 A CB -2.643 16.375 19.000 0.029 0.000 1.022 144 A HN 0.501 nan 8.150 nan 0.000 0.532 145 V N 0.046 119.944 119.914 -0.026 0.000 2.924 145 V HA 0.236 4.356 4.120 0.000 0.000 0.305 145 V C 1.023 177.125 176.094 0.013 0.000 1.073 145 V CA 0.191 62.492 62.300 0.001 0.000 1.098 145 V CB 1.215 33.038 31.823 0.000 0.000 1.000 145 V HN 0.627 nan 8.190 nan 0.000 0.484 146 E N 0.777 121.017 120.200 0.067 0.000 2.283 146 E HA 0.309 4.659 4.350 0.000 0.000 0.267 146 E C 0.202 176.827 176.600 0.042 0.000 1.045 146 E CA -0.696 55.758 56.400 0.089 0.000 0.884 146 E CB 1.619 31.437 29.700 0.196 0.000 1.106 146 E HN 0.490 nan 8.360 nan 0.000 0.408 147 L N 1.336 122.571 121.223 0.021 0.000 2.265 147 L HA 0.190 4.530 4.340 0.000 0.000 0.195 147 L C 0.171 177.025 176.870 -0.027 0.000 1.083 147 L CA 1.339 56.167 54.840 -0.021 0.000 0.798 147 L CB 0.283 42.316 42.059 -0.044 0.000 0.989 147 L HN 0.478 nan 8.230 nan 0.000 0.472 148 E N 0.375 120.562 120.200 -0.021 0.000 2.221 148 E HA 0.314 4.664 4.350 0.000 0.000 0.268 148 E C -2.417 174.162 176.600 -0.034 0.000 0.933 148 E CA -2.455 53.917 56.400 -0.046 0.000 0.809 148 E CB 1.372 31.030 29.700 -0.070 0.000 1.190 148 E HN 0.009 nan 8.360 nan 0.000 0.406 149 P HA -0.027 nan 4.420 nan 0.000 0.271 149 P C -0.466 176.696 177.300 -0.230 0.000 1.218 149 P CA 0.018 63.022 63.100 -0.161 0.000 0.780 149 P CB 0.722 32.262 31.700 -0.267 0.000 0.901 150 K N 0.567 120.688 120.400 -0.464 0.000 3.495 150 K HA -0.185 4.135 4.320 0.000 0.000 0.315 150 K C 0.932 177.572 176.600 0.067 0.000 1.301 150 K CA 1.347 57.246 56.287 -0.646 0.000 0.985 150 K CB -1.700 30.506 32.500 -0.490 0.000 1.244 150 K HN 0.618 nan 8.250 nan 0.000 0.433 151 K N 0.720 121.202 120.400 0.136 0.000 2.426 151 K HA 0.119 4.439 4.320 0.000 0.000 0.193 151 K C 0.836 177.595 176.600 0.265 0.000 1.028 151 K CA 0.674 57.067 56.287 0.175 0.000 1.047 151 K CB 0.432 32.973 32.500 0.068 0.000 0.821 151 K HN 0.457 nan 8.250 nan 0.000 0.513 152 G N 1.166 110.238 108.800 0.453 0.000 2.690 152 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 152 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 152 G C -0.476 174.508 174.900 0.139 0.000 1.277 152 G CA -0.651 44.611 45.100 0.270 0.000 0.799 152 G HN 0.272 nan 8.290 nan 0.000 0.613 153 A N 0.395 123.245 122.820 0.050 0.000 2.498 153 A HA 0.632 4.952 4.320 0.000 0.000 0.239 153 A C 1.215 178.669 177.584 -0.217 0.000 1.068 153 A CA 1.289 53.273 52.037 -0.087 0.000 0.766 153 A CB 0.209 19.105 19.000 -0.173 0.000 1.003 153 A HN 1.247 nan 8.150 nan 0.000 0.497 154 K N 0.863 121.161 120.400 -0.170 0.000 2.613 154 K HA 0.210 4.530 4.320 0.000 0.000 0.209 154 K C -1.090 175.435 176.600 -0.125 0.000 1.556 154 K CA -0.332 55.857 56.287 -0.163 0.000 1.017 154 K CB 0.161 32.612 32.500 -0.082 0.000 1.291 154 K HN 0.425 nan 8.250 nan 0.000 0.629 155 L N 0.938 122.103 121.223 -0.098 0.000 2.333 155 L HA 0.593 4.933 4.340 0.000 0.000 0.269 155 L C 0.015 176.865 176.870 -0.035 0.000 1.010 155 L CA -0.593 54.214 54.840 -0.055 0.000 0.818 155 L CB 1.361 43.402 42.059 -0.030 0.000 1.306 155 L HN 0.248 nan 8.230 nan 0.000 0.430 156 A N 2.194 125.009 122.820 -0.008 0.000 2.091 156 A HA -0.210 4.110 4.320 0.000 0.000 0.270 156 A C 0.930 178.539 177.584 0.040 0.000 1.368 156 A CA 1.354 53.407 52.037 0.026 0.000 0.745 156 A CB -1.164 17.874 19.000 0.062 0.000 1.173 156 A HN 0.819 nan 8.150 nan 0.000 0.322 157 R N -0.086 120.414 120.500 -0.000 0.000 2.544 157 R HA 0.450 4.790 4.340 0.000 0.000 0.303 157 R C 0.807 177.106 176.300 -0.002 0.000 0.939 157 R CA 0.347 56.449 56.100 0.004 0.000 1.102 157 R CB 0.374 30.629 30.300 -0.075 0.000 1.440 157 R HN 1.140 nan 8.270 nan 0.000 0.532 158 A N 2.019 124.833 122.820 -0.010 0.000 2.351 158 A HA 0.610 4.930 4.320 0.000 0.000 0.257 158 A C 0.523 178.085 177.584 -0.038 0.000 1.087 158 A CA -0.183 51.841 52.037 -0.021 0.000 0.798 158 A CB 0.231 19.233 19.000 0.003 0.000 1.033 158 A HN 0.343 nan 8.150 nan 0.000 0.488 159 A N 0.797 123.565 122.820 -0.085 0.000 2.616 159 A HA 0.393 4.713 4.320 0.000 0.000 0.234 159 A C 1.725 179.301 177.584 -0.013 0.000 1.024 159 A CA 0.997 52.986 52.037 -0.080 0.000 0.758 159 A CB -0.945 17.965 19.000 -0.151 0.000 0.939 159 A HN 2.777 nan 8.150 nan 0.000 0.510 160 G N 2.110 110.897 108.800 -0.023 0.000 2.309 160 G HA2 -0.224 3.736 3.960 0.000 0.000 0.286 160 G HA3 -0.224 3.736 3.960 0.000 0.000 0.286 160 G C 0.592 175.492 174.900 -0.000 0.000 1.002 160 G CA 1.693 46.788 45.100 -0.008 0.000 0.786 160 G HN 2.186 nan 8.290 nan 0.000 0.511 161 T N -2.305 112.247 114.554 -0.005 0.000 2.824 161 T HA 0.806 5.156 4.350 0.000 0.000 0.277 161 T C 0.181 174.896 174.700 0.025 0.000 0.975 161 T CA 0.442 62.550 62.100 0.013 0.000 0.966 161 T CB 2.165 71.043 68.868 0.016 0.000 1.054 161 T HN 1.761 nan 8.240 nan 0.000 0.533 162 S N -1.178 114.545 115.700 0.039 0.000 2.597 162 S HA 0.680 5.150 4.470 0.000 0.000 0.274 162 S C -1.122 173.507 174.600 0.047 0.000 1.132 162 S CA -0.879 57.357 58.200 0.060 0.000 0.835 162 S CB 0.752 63.985 63.200 0.055 0.000 1.092 162 S HN 1.581 nan 8.310 nan 0.000 0.457 163 A N 0.728 123.580 122.820 0.053 0.000 2.413 163 A HA 0.881 5.201 4.320 0.000 0.000 0.307 163 A C -0.856 176.747 177.584 0.032 0.000 1.087 163 A CA -0.715 51.342 52.037 0.033 0.000 0.750 163 A CB 1.968 20.983 19.000 0.025 0.000 1.296 163 A HN 0.873 nan 8.150 nan 0.000 0.423 164 Q N 1.375 121.188 119.800 0.022 0.000 2.356 164 Q HA 0.511 4.851 4.340 0.000 0.000 0.270 164 Q C -1.254 174.754 176.000 0.014 0.000 1.058 164 Q CA -0.795 55.021 55.803 0.021 0.000 0.802 164 Q CB 1.327 30.076 28.738 0.019 0.000 1.303 164 Q HN 0.678 nan 8.270 nan 0.000 0.444 165 I N 3.619 124.196 120.570 0.013 0.000 2.471 165 I HA 0.003 4.173 4.170 0.000 0.000 0.286 165 I C 0.609 176.731 176.117 0.009 0.000 1.079 165 I CA 0.366 61.671 61.300 0.008 0.000 1.398 165 I CB 1.267 39.271 38.000 0.006 0.000 1.403 165 I HN 0.800 nan 8.210 nan 0.000 0.530 166 Q N 3.715 123.520 119.800 0.008 0.000 2.384 166 Q HA 0.322 4.662 4.340 0.000 0.000 0.207 166 Q C 0.397 176.402 176.000 0.009 0.000 0.904 166 Q CA 0.244 56.052 55.803 0.008 0.000 0.933 166 Q CB 0.837 29.580 28.738 0.008 0.000 1.077 166 Q HN 0.961 nan 8.270 nan 0.000 0.522 167 G N 0.109 108.914 108.800 0.008 0.000 2.348 167 G HA2 0.046 4.006 3.960 0.000 0.000 0.606 167 G HA3 0.046 4.006 3.960 0.000 0.000 0.606 167 G C -1.220 173.685 174.900 0.009 0.000 1.466 167 G CA -1.101 44.004 45.100 0.008 0.000 0.950 167 G HN 0.011 nan 8.290 nan 0.000 0.657 168 R N 0.660 121.164 120.500 0.005 0.000 2.652 168 R HA 0.763 5.103 4.340 0.000 0.000 0.272 168 R C 0.215 176.523 176.300 0.012 0.000 1.162 168 R CA -0.404 55.698 56.100 0.003 0.000 1.199 168 R CB 0.362 30.654 30.300 -0.014 0.000 1.166 168 R HN 0.845 nan 8.270 nan 0.000 0.597 169 E N -0.678 119.531 120.200 0.015 0.000 2.529 169 E HA 0.203 4.553 4.350 0.000 0.000 0.334 169 E C -0.475 176.137 176.600 0.020 0.000 1.071 169 E CA 0.484 56.897 56.400 0.022 0.000 0.656 169 E CB -0.446 29.278 29.700 0.040 0.000 1.364 169 E HN 0.925 nan 8.360 nan 0.000 0.398 170 G N 3.230 112.014 108.800 -0.027 0.000 2.481 170 G HA2 -0.257 3.703 3.960 0.000 0.000 0.230 170 G HA3 -0.257 3.703 3.960 0.000 0.000 0.230 170 G C 0.281 175.084 174.900 -0.161 0.000 1.210 170 G CA 0.076 45.132 45.100 -0.073 0.000 0.936 170 G HN 0.444 nan 8.290 nan 0.000 0.583 171 D N -0.024 120.186 120.400 -0.317 0.000 2.347 171 D HA 0.149 4.789 4.640 0.000 0.000 0.215 171 D C 0.452 176.363 176.300 -0.647 0.000 0.976 171 D CA 0.959 54.642 54.000 -0.529 0.000 0.884 171 D CB 0.094 40.482 40.800 -0.688 0.000 0.915 171 D HN 0.237 nan 8.370 nan 0.000 0.526 172 Y N -0.013 120.156 120.300 -0.218 0.000 2.403 172 Y HA 0.381 4.931 4.550 0.000 0.000 0.323 172 Y C 0.392 176.229 175.900 -0.104 0.000 1.226 172 Y CA -1.291 56.716 58.100 -0.155 0.000 1.235 172 Y CB 1.280 39.731 38.460 -0.015 0.000 1.248 172 Y HN -0.376 nan 8.280 nan 0.000 0.489 173 V N 3.780 123.775 119.914 0.135 0.000 2.709 173 V HA 0.542 4.662 4.120 0.000 0.000 0.308 173 V C -0.868 175.250 176.094 0.040 0.000 1.062 173 V CA -0.953 61.376 62.300 0.047 0.000 0.901 173 V CB 1.515 33.337 31.823 -0.001 0.000 1.003 173 V HN 0.639 nan 8.190 nan 0.000 0.425 174 I N 7.204 127.790 120.570 0.026 0.000 2.337 174 I HA 0.334 4.504 4.170 0.000 0.000 0.291 174 I C -0.205 175.915 176.117 0.006 0.000 1.046 174 I CA 0.014 61.322 61.300 0.014 0.000 1.324 174 I CB 0.892 38.901 38.000 0.015 0.000 1.409 174 I HN 0.413 nan 8.210 nan 0.000 0.494 175 L N 6.808 128.031 121.223 0.000 0.000 2.325 175 L HA 0.538 4.878 4.340 0.000 0.000 0.278 175 L C 0.164 177.034 176.870 0.001 0.000 1.023 175 L CA -0.750 54.090 54.840 0.000 0.000 0.811 175 L CB 1.757 43.813 42.059 -0.004 0.000 1.249 175 L HN 0.549 nan 8.230 nan 0.000 0.431 176 R N 3.074 123.577 120.500 0.005 0.000 2.239 176 R HA 0.495 4.835 4.340 0.000 0.000 0.332 176 R C -0.898 175.406 176.300 0.007 0.000 0.988 176 R CA -0.607 55.496 56.100 0.005 0.000 0.859 176 R CB 0.641 30.945 30.300 0.007 0.000 1.148 176 R HN 0.530 nan 8.270 nan 0.000 0.482 177 L N 6.208 127.434 121.223 0.004 0.000 2.472 177 L HA 0.244 4.584 4.340 0.000 0.000 0.260 177 L C -1.365 175.510 176.870 0.009 0.000 1.209 177 L CA -1.716 53.127 54.840 0.005 0.000 0.817 177 L CB 0.416 42.474 42.059 -0.001 0.000 1.106 177 L HN 0.472 nan 8.230 nan 0.000 0.479 178 P HA -0.244 nan 4.420 nan 0.000 0.215 178 P C 1.733 179.040 177.300 0.012 0.000 1.163 178 P CA 1.870 64.978 63.100 0.014 0.000 0.894 178 P CB 0.056 31.765 31.700 0.015 0.000 0.791 179 S N -1.837 113.868 115.700 0.009 0.000 2.387 179 S HA -0.101 4.369 4.470 0.000 0.000 0.230 179 S C 1.814 176.418 174.600 0.008 0.000 1.035 179 S CA 1.794 59.999 58.200 0.009 0.000 1.014 179 S CB -1.377 61.826 63.200 0.006 0.000 0.836 179 S HN 0.354 nan 8.310 nan 0.000 0.466 180 G N 0.382 109.186 108.800 0.007 0.000 2.260 180 G HA2 -0.174 3.786 3.960 0.000 0.000 0.179 180 G HA3 -0.174 3.786 3.960 0.000 0.000 0.179 180 G C -0.171 174.731 174.900 0.004 0.000 1.002 180 G CA 0.106 45.210 45.100 0.006 0.000 0.677 180 G HN 0.747 nan 8.290 nan 0.000 0.486 181 E N 0.297 120.499 120.200 0.003 0.000 2.404 181 E HA 0.448 4.798 4.350 0.000 0.000 0.261 181 E C -0.126 176.474 176.600 0.000 0.000 1.074 181 E CA -0.354 56.047 56.400 0.001 0.000 0.917 181 E CB 0.318 30.018 29.700 -0.001 0.000 0.965 181 E HN 0.257 nan 8.360 nan 0.000 0.433 182 L N 4.903 126.126 121.223 -0.000 0.000 2.283 182 L HA 0.393 4.733 4.340 0.000 0.000 0.281 182 L C 0.174 177.043 176.870 -0.001 0.000 1.033 182 L CA -0.302 54.538 54.840 -0.000 0.000 0.848 182 L CB 0.905 42.964 42.059 -0.000 0.000 1.226 182 L HN 0.466 nan 8.230 nan 0.000 0.429 183 R N 3.126 123.622 120.500 -0.006 0.000 2.589 183 R HA 0.435 4.775 4.340 0.000 0.000 0.293 183 R C -0.721 175.564 176.300 -0.025 0.000 0.963 183 R CA -0.858 55.236 56.100 -0.011 0.000 0.905 183 R CB 1.690 31.975 30.300 -0.024 0.000 1.144 183 R HN 0.400 nan 8.270 nan 0.000 0.459 184 K N 2.613 122.993 120.400 -0.033 0.000 2.258 184 K HA 0.290 4.610 4.320 0.000 0.000 0.284 184 K C -0.930 175.518 176.600 -0.254 0.000 1.051 184 K CA -0.401 55.833 56.287 -0.089 0.000 0.923 184 K CB 1.657 34.121 32.500 -0.061 0.000 1.046 184 K HN 0.235 nan 8.250 nan 0.000 0.474 185 V N 2.658 122.486 119.914 -0.143 0.000 2.680 185 V HA 0.107 4.227 4.120 0.000 0.000 0.309 185 V C -0.176 176.040 176.094 0.203 0.000 1.052 185 V CA -1.020 61.225 62.300 -0.092 0.000 0.908 185 V CB 1.499 33.306 31.823 -0.026 0.000 1.001 185 V HN 0.776 nan 8.190 nan 0.000 0.431 186 H N 2.196 121.451 119.070 0.308 0.000 3.016 186 H HA 0.137 4.693 4.556 0.000 0.000 0.345 186 H C 1.380 176.773 175.328 0.108 0.000 1.066 186 H CA 1.500 57.794 56.048 0.411 0.000 1.390 186 H CB 1.273 31.162 29.762 0.212 0.000 1.344 186 H HN 0.794 nan 8.280 nan 0.000 0.605 187 G N 2.948 111.595 108.800 -0.254 0.000 2.484 187 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 187 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 187 G C 1.059 175.891 174.900 -0.112 0.000 1.130 187 G CA 0.209 45.197 45.100 -0.188 0.000 0.784 187 G HN 0.634 nan 8.290 nan 0.000 0.543 188 E N -0.215 120.104 120.200 0.198 0.000 2.435 188 E HA 0.022 4.372 4.350 0.000 0.000 0.195 188 E C 0.672 177.307 176.600 0.059 0.000 1.029 188 E CA -0.110 56.336 56.400 0.076 0.000 0.865 188 E CB -0.137 29.619 29.700 0.094 0.000 0.833 188 E HN 0.247 nan 8.360 nan 0.000 0.510 189 C N 2.454 121.814 119.300 0.099 0.000 2.648 189 C HA 0.103 4.563 4.460 0.000 0.000 0.415 189 C C 1.010 176.077 174.990 0.128 0.000 1.366 189 C CA -0.739 58.357 59.018 0.130 0.000 1.756 189 C CB -1.508 26.299 27.740 0.112 0.000 2.549 189 C HN 0.189 nan 8.230 nan 0.000 0.597 190 Y N 1.317 121.705 120.300 0.146 0.000 2.158 190 Y HA 0.428 4.978 4.550 0.000 0.000 0.365 190 Y C 0.774 176.726 175.900 0.087 0.000 1.301 190 Y CA 0.896 59.091 58.100 0.158 0.000 1.735 190 Y CB 0.356 38.992 38.460 0.294 0.000 1.509 190 Y HN 0.839 nan 8.280 nan 0.000 0.657 191 A N 0.433 123.360 122.820 0.179 0.000 2.541 191 A HA 0.378 4.698 4.320 0.000 0.000 0.312 191 A C -0.934 176.637 177.584 -0.022 0.000 1.025 191 A CA -0.367 51.693 52.037 0.038 0.000 0.887 191 A CB -0.006 18.988 19.000 -0.010 0.000 1.189 191 A HN 0.614 nan 8.150 nan 0.000 0.377 192 T N 1.270 115.722 114.554 -0.171 0.000 2.806 192 T HA 0.531 4.881 4.350 0.000 0.000 0.290 192 T C 0.352 174.880 174.700 -0.285 0.000 0.966 192 T CA 0.273 62.245 62.100 -0.213 0.000 1.060 192 T CB 0.730 69.476 68.868 -0.202 0.000 0.927 192 T HN 2.107 nan 8.240 nan 0.000 0.485 193 V N 5.587 125.467 119.914 -0.057 0.000 2.673 193 V HA 0.594 4.714 4.120 0.000 0.000 0.303 193 V C 0.743 176.927 176.094 0.149 0.000 1.046 193 V CA 1.470 63.789 62.300 0.032 0.000 1.126 193 V CB -0.464 31.388 31.823 0.048 0.000 0.934 193 V HN 1.649 nan 8.190 nan 0.000 0.487 194 G N 3.725 112.638 108.800 0.189 0.000 2.462 194 G HA2 0.475 4.435 3.960 0.000 0.000 0.685 194 G HA3 0.475 4.435 3.960 0.000 0.000 0.685 194 G C -0.414 174.662 174.900 0.293 0.000 1.295 194 G CA -0.259 44.973 45.100 0.220 0.000 0.941 194 G HN 2.097 nan 8.290 nan 0.000 0.554 195 A N -1.149 121.731 122.820 0.099 0.000 2.281 195 A HA 0.809 5.129 4.320 0.000 0.000 0.329 195 A C 1.561 179.008 177.584 -0.228 0.000 1.122 195 A CA 0.404 52.443 52.037 0.003 0.000 0.850 195 A CB 1.401 20.402 19.000 0.002 0.000 1.207 195 A HN 1.794 nan 8.150 nan 0.000 0.495 196 V N 0.933 120.715 119.914 -0.221 0.000 2.720 196 V HA 0.144 4.264 4.120 0.000 0.000 0.256 196 V C 1.469 177.441 176.094 -0.204 0.000 1.082 196 V CA 1.537 63.652 62.300 -0.308 0.000 1.101 196 V CB -2.091 29.645 31.823 -0.145 0.000 0.693 196 V HN 1.992 nan 8.190 nan 0.000 0.479 197 G N 0.586 109.317 108.800 -0.116 0.000 2.731 197 G HA2 -0.265 3.695 3.960 0.000 0.000 0.686 197 G HA3 -0.265 3.695 3.960 0.000 0.000 0.686 197 G C 0.042 174.916 174.900 -0.043 0.000 1.395 197 G CA 0.163 45.221 45.100 -0.070 0.000 0.870 197 G HN 1.101 nan 8.290 nan 0.000 0.591 198 N N -1.308 117.385 118.700 -0.012 0.000 2.688 198 N HA 0.034 4.774 4.740 0.000 0.000 0.261 198 N C 1.092 176.625 175.510 0.038 0.000 1.116 198 N CA 1.068 54.128 53.050 0.016 0.000 0.689 198 N CB -1.108 37.383 38.487 0.006 0.000 0.882 198 N HN 2.078 nan 8.380 nan 0.000 0.554 199 A N 0.657 123.498 122.820 0.035 0.000 2.238 199 A HA 0.039 4.359 4.320 0.000 0.000 0.210 199 A C 1.504 179.124 177.584 0.060 0.000 1.179 199 A CA 0.592 52.657 52.037 0.048 0.000 0.827 199 A CB 0.162 19.177 19.000 0.024 0.000 0.856 199 A HN 0.626 nan 8.150 nan 0.000 0.488 200 D N -0.805 119.628 120.400 0.054 0.000 2.348 200 D HA -0.118 4.522 4.640 0.000 0.000 0.216 200 D C 1.434 177.764 176.300 0.050 0.000 0.970 200 D CA 0.911 54.932 54.000 0.035 0.000 0.889 200 D CB -0.110 40.699 40.800 0.015 0.000 0.912 200 D HN 0.701 nan 8.370 nan 0.000 0.524 201 H N 2.736 121.807 119.070 0.001 0.000 2.289 201 H HA -0.186 4.370 4.556 0.000 0.000 0.294 201 H C 1.871 177.205 175.328 0.010 0.000 1.095 201 H CA 2.542 58.597 56.048 0.011 0.000 1.256 201 H CB 0.005 29.776 29.762 0.016 0.000 1.359 201 H HN 0.112 nan 8.280 nan 0.000 0.487 202 K N -0.515 119.838 120.400 -0.079 0.000 2.520 202 K HA -0.117 4.203 4.320 0.000 0.000 0.197 202 K C 0.896 177.417 176.600 -0.131 0.000 1.044 202 K CA 1.625 57.834 56.287 -0.131 0.000 0.938 202 K CB 0.050 32.539 32.500 -0.018 0.000 0.767 202 K HN 0.340 nan 8.250 nan 0.000 0.481 203 N N 1.360 119.994 118.700 -0.109 0.000 2.282 203 N HA 0.111 4.851 4.740 0.000 0.000 0.185 203 N C 0.608 176.071 175.510 -0.078 0.000 1.099 203 N CA 0.062 53.066 53.050 -0.076 0.000 0.878 203 N CB 0.136 38.599 38.487 -0.041 0.000 0.993 203 N HN 0.408 nan 8.380 nan 0.000 0.481 204 I N -0.268 120.238 120.570 -0.106 0.000 2.618 204 I HA 0.123 4.293 4.170 0.000 0.000 0.284 204 I C -0.096 175.985 176.117 -0.060 0.000 1.146 204 I CA -0.293 60.971 61.300 -0.061 0.000 1.425 204 I CB 0.455 38.431 38.000 -0.039 0.000 1.383 204 I HN -0.388 nan 8.210 nan 0.000 0.562 205 V N 7.820 127.723 119.914 -0.020 0.000 2.334 205 V HA 0.115 4.235 4.120 0.000 0.000 0.267 205 V C 1.267 177.352 176.094 -0.014 0.000 1.040 205 V CA -0.344 61.941 62.300 -0.024 0.000 0.866 205 V CB 1.015 32.833 31.823 -0.007 0.000 1.019 205 V HN 0.835 nan 8.190 nan 0.000 0.468 206 L N 4.043 125.240 121.223 -0.043 0.000 2.030 206 L HA -0.264 4.076 4.340 0.000 0.000 0.222 206 L C 2.069 178.887 176.870 -0.086 0.000 1.082 206 L CA 2.392 57.193 54.840 -0.066 0.000 0.785 206 L CB -0.497 41.509 42.059 -0.087 0.000 0.895 206 L HN 0.983 nan 8.230 nan 0.000 0.439 207 G N -0.568 108.197 108.800 -0.058 0.000 4.677 207 G HA2 -0.293 3.667 3.960 0.000 0.000 0.215 207 G HA3 -0.293 3.667 3.960 0.000 0.000 0.215 207 G C 0.313 175.174 174.900 -0.066 0.000 1.506 207 G CA 0.325 45.403 45.100 -0.037 0.000 1.016 207 G HN 0.443 nan 8.290 nan 0.000 0.653 208 K N 0.800 121.108 120.400 -0.153 0.000 2.280 208 K HA 0.879 5.199 4.320 0.000 0.000 0.234 208 K C 1.421 177.915 176.600 -0.177 0.000 1.028 208 K CA 0.099 56.293 56.287 -0.155 0.000 0.882 208 K CB 1.817 34.203 32.500 -0.190 0.000 1.194 208 K HN 0.863 nan 8.250 nan 0.000 0.458 209 A N 1.381 124.118 122.820 -0.138 0.000 1.902 209 A HA -0.006 4.314 4.320 0.000 0.000 0.217 209 A C 1.298 178.777 177.584 -0.175 0.000 1.181 209 A CA 1.741 53.704 52.037 -0.123 0.000 0.623 209 A CB -1.251 17.701 19.000 -0.079 0.000 0.818 209 A HN 0.837 nan 8.150 nan 0.000 0.443 210 G N -3.252 105.412 108.800 -0.226 0.000 2.525 210 G HA2 0.341 4.301 3.960 0.000 0.000 0.276 210 G HA3 0.341 4.301 3.960 0.000 0.000 0.276 210 G C 0.611 175.090 174.900 -0.701 0.000 1.388 210 G CA 0.646 45.545 45.100 -0.335 0.000 1.050 210 G HN 0.931 nan 8.290 nan 0.000 0.520 211 R N -2.652 116.967 120.500 -1.467 0.000 2.902 211 R HA -0.252 4.088 4.340 0.000 0.000 0.237 211 R C 1.922 177.921 176.300 -0.501 0.000 0.777 211 R CA 2.520 57.653 56.100 -1.612 0.000 1.747 211 R CB -1.791 27.752 30.300 -1.262 0.000 1.248 211 R HN 0.491 nan 8.270 nan 0.000 0.577 212 S N -0.593 114.906 115.700 -0.335 0.000 2.461 212 S HA 0.139 4.609 4.470 0.000 0.000 0.228 212 S C 1.440 176.012 174.600 -0.047 0.000 1.005 212 S CA 0.784 58.909 58.200 -0.125 0.000 0.942 212 S CB -0.049 63.088 63.200 -0.106 0.000 0.776 212 S HN 0.365 nan 8.310 nan 0.000 0.514 213 R N 0.502 120.945 120.500 -0.095 0.000 2.062 213 R HA 0.083 4.423 4.340 0.000 0.000 0.226 213 R C 1.857 178.290 176.300 0.221 0.000 1.125 213 R CA 0.900 57.033 56.100 0.054 0.000 0.966 213 R CB -1.021 29.315 30.300 0.061 0.000 0.861 213 R HN 0.502 nan 8.270 nan 0.000 0.433 214 W N 1.201 122.550 121.300 0.082 0.000 2.331 214 W HA -0.075 4.585 4.660 0.000 0.000 0.291 214 W C 1.579 178.171 176.519 0.122 0.000 1.214 214 W CA 0.424 57.836 57.345 0.111 0.000 1.228 214 W CB -0.961 28.567 29.460 0.114 0.000 1.135 214 W HN 0.021 nan 8.180 nan 0.000 0.537 215 L N 0.479 121.882 121.223 0.300 0.000 2.645 215 L HA 0.226 4.566 4.340 0.000 0.000 0.235 215 L C 1.795 178.772 176.870 0.178 0.000 1.150 215 L CA 0.665 55.638 54.840 0.222 0.000 0.911 215 L CB -1.116 41.044 42.059 0.167 0.000 1.077 215 L HN 0.214 nan 8.230 nan 0.000 0.438 216 G N 0.781 109.692 108.800 0.184 0.000 2.155 216 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 216 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 216 G C 0.340 175.321 174.900 0.134 0.000 0.983 216 G CA -0.101 45.090 45.100 0.151 0.000 0.676 216 G HN 0.433 nan 8.290 nan 0.000 0.528 217 R N 0.760 121.335 120.500 0.125 0.000 2.215 217 R HA 0.398 4.738 4.340 0.000 0.000 0.336 217 R C 0.825 177.193 176.300 0.112 0.000 0.996 217 R CA -0.716 55.459 56.100 0.125 0.000 0.847 217 R CB 0.767 31.131 30.300 0.106 0.000 1.127 217 R HN 0.235 nan 8.270 nan 0.000 0.465 218 R N 2.929 123.517 120.500 0.146 0.000 2.583 218 R HA 0.269 4.609 4.340 0.000 0.000 0.268 218 R C -2.058 174.307 176.300 0.108 0.000 1.101 218 R CA -1.778 54.402 56.100 0.133 0.000 1.180 218 R CB 0.149 30.550 30.300 0.169 0.000 1.128 218 R HN 0.406 nan 8.270 nan 0.000 0.568 219 P HA -0.047 nan 4.420 nan 0.000 0.265 219 P C -0.949 176.190 177.300 -0.268 0.000 1.193 219 P CA 0.421 63.492 63.100 -0.050 0.000 0.765 219 P CB 0.342 32.025 31.700 -0.028 0.000 0.823 220 H N 2.235 120.952 119.070 -0.588 0.000 2.640 220 H HA 0.378 4.934 4.556 0.000 0.000 0.297 220 H C -0.348 174.554 175.328 -0.710 0.000 1.073 220 H CA -0.851 54.446 56.048 -1.252 0.000 1.305 220 H CB 0.719 30.006 29.762 -0.792 0.000 1.404 220 H HN 0.196 nan 8.280 nan 0.000 0.459 221 V N 6.256 125.820 119.914 -0.583 0.000 2.509 221 V HA 0.371 4.491 4.120 0.000 0.000 0.284 221 V C 0.021 176.086 176.094 -0.049 0.000 1.047 221 V CA -0.673 61.533 62.300 -0.157 0.000 0.952 221 V CB 0.804 32.593 31.823 -0.056 0.000 0.988 221 V HN 0.868 nan 8.190 nan 0.000 0.469 222 R N 4.474 124.955 120.500 -0.031 0.000 2.643 222 R HA 0.275 4.615 4.340 0.000 0.000 0.270 222 R C 1.513 177.710 176.300 -0.171 0.000 1.061 222 R CA 0.454 56.520 56.100 -0.056 0.000 1.107 222 R CB 0.461 30.723 30.300 -0.064 0.000 0.999 222 R HN 0.993 nan 8.270 nan 0.000 0.460 223 G N 1.864 110.448 108.800 -0.360 0.000 2.604 223 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 223 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 223 G C 0.219 174.863 174.900 -0.428 0.000 1.265 223 G CA 0.641 45.168 45.100 -0.954 0.000 0.804 223 G HN 0.734 nan 8.290 nan 0.000 0.579 224 A N -0.365 122.340 122.820 -0.192 0.000 2.505 224 A HA 0.547 4.867 4.320 0.000 0.000 0.271 224 A C 1.039 178.572 177.584 -0.084 0.000 1.112 224 A CA 1.321 53.312 52.037 -0.076 0.000 0.781 224 A CB -0.323 18.645 19.000 -0.053 0.000 1.059 224 A HN 1.959 nan 8.150 nan 0.000 0.508 225 A N 2.204 124.983 122.820 -0.068 0.000 2.445 225 A HA 0.072 4.392 4.320 0.000 0.000 0.219 225 A C 0.568 178.127 177.584 -0.041 0.000 2.870 225 A CA 0.512 52.517 52.037 -0.052 0.000 1.568 225 A CB -1.424 17.541 19.000 -0.059 0.000 0.172 225 A HN 0.650 nan 8.150 nan 0.000 0.541 226 M N 0.049 119.619 119.600 -0.049 0.000 2.416 226 M HA 0.497 4.977 4.480 0.000 0.000 0.227 226 M C -0.066 176.228 176.300 -0.009 0.000 1.063 226 M CA -0.533 54.752 55.300 -0.025 0.000 1.192 226 M CB 0.083 32.672 32.600 -0.019 0.000 1.274 226 M HN 0.315 nan 8.290 nan 0.000 0.645 227 N N -0.655 118.046 118.700 0.002 0.000 2.328 227 N HA 0.354 5.094 4.740 0.000 0.000 0.299 227 N C -2.306 173.213 175.510 0.015 0.000 1.179 227 N CA -1.311 51.743 53.050 0.006 0.000 0.793 227 N CB 1.035 39.523 38.487 0.001 0.000 1.366 227 N HN 0.186 nan 8.380 nan 0.000 0.493 228 P HA -0.282 nan 4.420 nan 0.000 0.222 228 P C 0.985 178.287 177.300 0.004 0.000 1.155 228 P CA 1.350 64.459 63.100 0.015 0.000 0.890 228 P CB 0.156 31.861 31.700 0.009 0.000 0.790 229 V N -0.952 118.961 119.914 -0.001 0.000 2.379 229 V HA -0.193 3.927 4.120 0.000 0.000 0.245 229 V C 1.897 177.978 176.094 -0.022 0.000 1.044 229 V CA 2.170 64.463 62.300 -0.011 0.000 1.036 229 V CB -1.399 30.419 31.823 -0.008 0.000 0.664 229 V HN 0.094 nan 8.190 nan 0.000 0.453 230 D N -1.159 119.234 120.400 -0.012 0.000 2.144 230 D HA -0.035 4.605 4.640 0.000 0.000 0.200 230 D C 0.916 177.202 176.300 -0.023 0.000 0.978 230 D CA 1.427 55.416 54.000 -0.019 0.000 0.833 230 D CB 0.054 40.853 40.800 -0.001 0.000 0.961 230 D HN 0.552 nan 8.370 nan 0.000 0.470 231 H N -1.303 117.688 119.070 -0.130 0.000 3.037 231 H HA 0.120 4.676 4.556 0.000 0.000 0.355 231 H C -2.151 173.096 175.328 -0.134 0.000 1.263 231 H CA -1.172 54.761 56.048 -0.192 0.000 1.129 231 H CB 2.604 32.245 29.762 -0.202 0.000 1.861 231 H HN -0.312 nan 8.280 nan 0.000 0.546 232 P HA -0.060 nan 4.420 nan 0.000 0.221 232 P C 0.885 178.361 177.300 0.293 0.000 1.150 232 P CA 1.275 64.417 63.100 0.070 0.000 0.800 232 P CB 0.464 32.130 31.700 -0.057 0.000 0.787 233 H N -0.117 119.150 119.070 0.328 0.000 2.395 233 H HA 0.064 4.620 4.556 0.000 0.000 0.299 233 H C 1.434 176.752 175.328 -0.017 0.000 1.070 233 H CA -0.175 55.905 56.048 0.053 0.000 1.356 233 H CB -0.374 29.318 29.762 -0.117 0.000 1.401 233 H HN 0.168 nan 8.280 nan 0.000 0.524 234 G N 0.240 109.104 108.800 0.107 0.000 2.568 234 G HA2 0.284 4.244 3.960 0.000 0.000 0.231 234 G HA3 0.284 4.244 3.960 0.000 0.000 0.231 234 G C 0.524 175.441 174.900 0.028 0.000 1.261 234 G CA 0.398 45.519 45.100 0.034 0.000 0.855 234 G HN 0.659 nan 8.290 nan 0.000 0.576 235 G N -0.714 108.091 108.800 0.007 0.000 2.384 235 G HA2 0.537 4.497 3.960 0.000 0.000 0.204 235 G HA3 0.537 4.497 3.960 0.000 0.000 0.204 235 G C 0.563 175.460 174.900 -0.005 0.000 1.237 235 G CA 0.532 45.634 45.100 0.003 0.000 1.060 235 G HN 2.855 nan 8.290 nan 0.000 0.514 236 G N -0.609 108.187 108.800 -0.005 0.000 3.284 236 G HA2 0.215 4.175 3.960 0.000 0.000 0.665 236 G HA3 0.215 4.175 3.960 0.000 0.000 0.665 236 G C -0.109 174.784 174.900 -0.012 0.000 0.894 236 G CA 0.711 45.805 45.100 -0.011 0.000 0.838 236 G HN 1.095 nan 8.290 nan 0.000 0.501 237 E N 1.144 121.338 120.200 -0.011 0.000 2.328 237 E HA 0.411 4.761 4.350 0.000 0.000 0.265 237 E C 1.152 177.744 176.600 -0.013 0.000 1.057 237 E CA 1.122 57.516 56.400 -0.011 0.000 0.916 237 E CB 0.579 30.274 29.700 -0.009 0.000 0.993 237 E HN 2.072 nan 8.360 nan 0.000 0.446 238 G N 4.110 112.902 108.800 -0.014 0.000 2.487 238 G HA2 -0.294 3.666 3.960 0.000 0.000 0.243 238 G HA3 -0.294 3.666 3.960 0.000 0.000 0.243 238 G C 0.036 174.924 174.900 -0.020 0.000 0.918 238 G CA 0.583 45.673 45.100 -0.016 0.000 1.260 238 G HN 0.677 nan 8.290 nan 0.000 0.408 239 R N -1.167 119.319 120.500 -0.024 0.000 1.299 239 R HA 0.187 4.527 4.340 0.000 0.000 0.403 239 R C 0.336 176.616 176.300 -0.032 0.000 1.341 239 R CA 2.301 58.384 56.100 -0.029 0.000 1.321 239 R CB -0.894 29.390 30.300 -0.028 0.000 3.692 239 R HN 2.452 nan 8.270 nan 0.000 0.479 240 A N 4.955 127.750 122.820 -0.041 0.000 2.583 240 A HA 0.841 5.161 4.320 0.000 0.000 0.289 240 A C -2.544 175.000 177.584 -0.066 0.000 1.151 240 A CA -0.541 51.468 52.037 -0.047 0.000 0.695 240 A CB 1.723 20.697 19.000 -0.043 0.000 1.290 240 A HN 0.620 nan 8.150 nan 0.000 0.419 241 P HA 0.530 nan 4.420 nan 0.000 0.206 241 P C 0.050 177.262 177.300 -0.147 0.000 1.870 241 P CA -0.377 62.664 63.100 -0.098 0.000 1.166 241 P CB 0.940 32.598 31.700 -0.071 0.000 1.760 242 R N 1.736 122.097 120.500 -0.231 0.000 3.937 242 R HA -0.223 4.117 4.340 0.000 0.000 0.317 242 R C 1.236 177.424 176.300 -0.188 0.000 0.307 242 R CA 2.704 58.564 56.100 -0.400 0.000 1.084 242 R CB -2.212 27.820 30.300 -0.445 0.000 0.948 242 R HN 0.641 nan 8.270 nan 0.000 0.579 243 G N -0.458 108.262 108.800 -0.134 0.000 2.731 243 G HA2 0.062 4.022 3.960 0.000 0.000 0.219 243 G HA3 0.062 4.022 3.960 0.000 0.000 0.219 243 G C -0.749 174.129 174.900 -0.037 0.000 0.989 243 G CA 0.206 45.269 45.100 -0.060 0.000 0.871 243 G HN 0.510 nan 8.290 nan 0.000 0.591 244 R N -0.189 120.280 120.500 -0.051 0.000 1.181 244 R HA -0.083 4.257 4.340 0.000 0.000 0.422 244 R C -3.187 173.125 176.300 0.020 0.000 1.335 244 R CA 0.836 56.928 56.100 -0.014 0.000 1.047 244 R CB -0.732 29.566 30.300 -0.004 0.000 3.189 244 R HN 0.340 nan 8.270 nan 0.000 0.504 245 P HA 0.384 nan 4.420 nan 0.000 0.310 245 P C -2.694 174.672 177.300 0.111 0.000 1.553 245 P CA -1.672 61.459 63.100 0.050 0.000 1.179 245 P CB 1.917 33.649 31.700 0.054 0.000 1.175 246 P HA 0.011 nan 4.420 nan 0.000 0.254 246 P C -0.656 176.799 177.300 0.259 0.000 1.094 246 P CA 1.371 64.618 63.100 0.244 0.000 0.763 246 P CB -0.268 31.519 31.700 0.146 0.000 0.670 247 A N 2.832 125.843 122.820 0.317 0.000 2.515 247 A HA 0.714 5.034 4.320 0.000 0.000 0.296 247 A C 0.073 177.405 177.584 -0.419 0.000 1.094 247 A CA -0.266 51.730 52.037 -0.068 0.000 0.718 247 A CB 1.342 20.305 19.000 -0.060 0.000 1.307 247 A HN 0.449 nan 8.150 nan 0.000 0.408 248 S N 0.972 116.257 115.700 -0.692 0.000 2.645 248 S HA 0.502 4.972 4.470 0.000 0.000 0.266 248 S C -1.628 172.255 174.600 -1.194 0.000 1.258 248 S CA -0.650 56.961 58.200 -0.982 0.000 0.990 248 S CB 0.654 62.802 63.200 -1.754 0.000 0.967 248 S HN 0.525 nan 8.310 nan 0.000 0.556 249 P HA -0.080 nan 4.420 nan 0.000 0.223 249 P C 0.580 177.165 177.300 -1.192 0.000 1.144 249 P CA 1.194 63.348 63.100 -1.577 0.000 0.783 249 P CB -0.057 30.849 31.700 -1.323 0.000 0.771 250 W N -0.735 120.241 121.300 -0.540 0.000 3.197 250 W HA 0.322 4.982 4.660 0.000 0.000 0.274 250 W C 1.354 177.689 176.519 -0.306 0.000 1.297 250 W CA 0.837 57.993 57.345 -0.315 0.000 1.662 250 W CB -0.698 28.698 29.460 -0.106 0.000 1.106 250 W HN 0.196 nan 8.180 nan 0.000 0.663 251 G N -0.051 108.524 108.800 -0.375 0.000 2.176 251 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 251 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 251 G C 0.074 174.942 174.900 -0.053 0.000 0.986 251 G CA -0.111 44.873 45.100 -0.193 0.000 0.643 251 G HN 0.187 nan 8.290 nan 0.000 0.522 252 W N 1.394 122.748 121.300 0.090 0.000 2.313 252 W HA 0.700 5.360 4.660 0.000 0.000 0.328 252 W C 0.327 176.892 176.519 0.077 0.000 1.197 252 W CA -1.187 56.208 57.345 0.083 0.000 1.235 252 W CB 0.176 29.694 29.460 0.097 0.000 1.158 252 W HN 0.171 nan 8.180 nan 0.000 0.578 253 Q N 1.329 121.344 119.800 0.359 0.000 2.286 253 Q HA -0.017 4.323 4.340 0.000 0.000 0.290 253 Q C 0.676 176.905 176.000 0.381 0.000 1.049 253 Q CA 0.586 56.546 55.803 0.261 0.000 0.923 253 Q CB 0.994 29.848 28.738 0.193 0.000 1.183 253 Q HN 0.533 nan 8.270 nan 0.000 0.383 254 T N 1.455 116.170 114.554 0.268 0.000 3.054 254 T HA 0.058 4.408 4.350 0.000 0.000 0.255 254 T C -0.200 174.631 174.700 0.219 0.000 1.035 254 T CA 0.049 62.339 62.100 0.317 0.000 0.941 254 T CB 0.311 69.300 68.868 0.202 0.000 1.026 254 T HN 0.189 nan 8.240 nan 0.000 0.533 255 K N 1.140 121.639 120.400 0.165 0.000 2.464 255 K HA 0.501 4.821 4.320 0.000 0.000 0.252 255 K C 0.896 177.555 176.600 0.099 0.000 1.000 255 K CA 0.042 56.400 56.287 0.117 0.000 0.951 255 K CB 0.998 33.552 32.500 0.091 0.000 1.183 255 K HN 0.231 nan 8.250 nan 0.000 0.445 256 G N 2.275 111.129 108.800 0.089 0.000 2.284 256 G HA2 -0.267 3.693 3.960 0.000 0.000 0.247 256 G HA3 -0.267 3.693 3.960 0.000 0.000 0.247 256 G C 0.184 175.121 174.900 0.063 0.000 1.012 256 G CA -0.209 44.931 45.100 0.066 0.000 0.618 256 G HN 0.521 nan 8.290 nan 0.000 0.521 257 L N 1.848 123.121 121.223 0.084 0.000 2.597 257 L HA 0.281 4.621 4.340 0.000 0.000 0.271 257 L C 0.797 177.687 176.870 0.033 0.000 1.157 257 L CA -0.030 54.852 54.840 0.069 0.000 0.928 257 L CB 0.150 42.274 42.059 0.108 0.000 1.216 257 L HN 0.200 nan 8.230 nan 0.000 0.481 258 K N 2.659 123.066 120.400 0.013 0.000 2.382 258 K HA 0.008 4.328 4.320 0.000 0.000 0.275 258 K C 0.703 177.278 176.600 -0.042 0.000 1.009 258 K CA 0.133 56.413 56.287 -0.011 0.000 0.970 258 K CB 1.177 33.673 32.500 -0.008 0.000 0.934 258 K HN 0.563 nan 8.250 nan 0.000 0.479 259 T N 1.563 116.075 114.554 -0.069 0.000 2.954 259 T HA 0.033 4.383 4.350 0.000 0.000 0.252 259 T C -0.030 174.609 174.700 -0.102 0.000 0.983 259 T CA -0.176 61.852 62.100 -0.119 0.000 0.941 259 T CB 0.251 69.003 68.868 -0.194 0.000 1.141 259 T HN 0.662 nan 8.240 nan 0.000 0.500 260 R N 2.190 122.647 120.500 -0.071 0.000 2.698 260 R HA 0.224 4.564 4.340 0.000 0.000 0.266 260 R C 0.037 176.306 176.300 -0.051 0.000 1.026 260 R CA -0.120 55.944 56.100 -0.059 0.000 1.102 260 R CB 0.115 30.391 30.300 -0.040 0.000 0.978 260 R HN 0.048 nan 8.270 nan 0.000 0.436 261 K N 2.394 122.765 120.400 -0.048 0.000 2.484 261 K HA -0.082 4.238 4.320 0.000 0.000 0.280 261 K C 0.698 177.283 176.600 -0.026 0.000 1.013 261 K CA 0.104 56.367 56.287 -0.039 0.000 1.029 261 K CB 0.555 33.034 32.500 -0.036 0.000 0.902 261 K HN 0.724 nan 8.250 nan 0.000 0.481 262 R N 3.184 123.670 120.500 -0.023 0.000 2.064 262 R HA -0.079 4.261 4.340 0.000 0.000 0.228 262 R C 1.183 177.477 176.300 -0.011 0.000 1.144 262 R CA 1.550 57.640 56.100 -0.016 0.000 0.932 262 R CB 0.042 30.333 30.300 -0.015 0.000 0.833 262 R HN 0.583 nan 8.270 nan 0.000 0.429 263 R N 1.000 121.494 120.500 -0.010 0.000 2.340 263 R HA 0.016 4.356 4.340 0.000 0.000 0.215 263 R C 0.031 176.332 176.300 0.001 0.000 1.017 263 R CA 0.081 56.178 56.100 -0.005 0.000 1.111 263 R CB -0.045 30.252 30.300 -0.005 0.000 1.049 263 R HN 0.041 nan 8.270 nan 0.000 0.490 264 K N 2.374 122.775 120.400 0.001 0.000 2.412 264 K HA 0.036 4.356 4.320 0.000 0.000 0.284 264 K C -1.378 175.239 176.600 0.028 0.000 1.046 264 K CA -1.353 54.939 56.287 0.009 0.000 0.999 264 K CB 0.793 33.295 32.500 0.003 0.000 0.941 264 K HN -0.088 nan 8.250 nan 0.000 0.474 265 P HA -0.186 nan 4.420 nan 0.000 0.221 265 P C 1.134 178.518 177.300 0.139 0.000 1.145 265 P CA 0.968 64.115 63.100 0.077 0.000 0.795 265 P CB 0.247 31.992 31.700 0.074 0.000 0.775 266 S N -0.495 115.264 115.700 0.100 0.000 2.420 266 S HA -0.110 4.360 4.470 0.000 0.000 0.237 266 S C 1.399 176.111 174.600 0.188 0.000 1.023 266 S CA 1.152 59.420 58.200 0.113 0.000 0.991 266 S CB -0.817 62.404 63.200 0.036 0.000 0.792 266 S HN 0.208 nan 8.310 nan 0.000 0.488 267 S N 0.837 116.607 115.700 0.116 0.000 2.459 267 S HA 0.217 4.687 4.470 0.000 0.000 0.231 267 S C 1.066 175.703 174.600 0.063 0.000 1.353 267 S CA 0.254 58.498 58.200 0.073 0.000 0.988 267 S CB -0.311 62.900 63.200 0.018 0.000 0.860 267 S HN 0.658 nan 8.310 nan 0.000 0.494 268 R N -1.168 119.283 120.500 -0.082 0.000 4.052 268 R HA -0.235 4.105 4.340 0.000 0.000 0.436 268 R C 0.360 176.373 176.300 -0.477 0.000 0.976 268 R CA 2.095 58.012 56.100 -0.304 0.000 1.625 268 R CB -1.588 28.430 30.300 -0.469 0.000 2.267 268 R HN 0.528 nan 8.270 nan 0.000 0.525 269 F N -0.003 119.898 119.950 -0.082 0.000 2.724 269 F HA 0.319 4.846 4.527 0.000 0.000 0.310 269 F C 0.355 176.086 175.800 -0.114 0.000 1.107 269 F CA -0.738 57.178 58.000 -0.142 0.000 1.218 269 F CB 0.680 39.550 39.000 -0.217 0.000 1.042 269 F HN -0.084 nan 8.300 nan 0.000 0.540 270 I N -0.977 119.631 120.570 0.063 0.000 2.957 270 I HA 0.697 4.867 4.170 0.000 0.000 0.310 270 I C -0.390 175.727 176.117 0.001 0.000 1.063 270 I CA -2.412 58.906 61.300 0.029 0.000 1.033 270 I CB 1.722 39.739 38.000 0.028 0.000 1.230 270 I HN 0.118 nan 8.210 nan 0.000 0.447 271 I N 0.855 121.424 120.570 -0.001 0.000 2.668 271 I HA 0.780 4.950 4.170 0.000 0.000 0.266 271 I C -0.454 175.661 176.117 -0.003 0.000 1.722 271 I CA -0.135 61.162 61.300 -0.006 0.000 0.828 271 I CB -0.030 37.964 38.000 -0.010 0.000 1.639 271 I HN 1.086 nan 8.210 nan 0.000 0.502 272 A N 1.299 124.118 122.820 -0.002 0.000 2.351 272 A HA 0.998 5.318 4.320 0.000 0.000 0.296 272 A C -0.718 176.867 177.584 0.000 0.000 1.028 272 A CA -0.050 51.987 52.037 -0.001 0.000 0.575 272 A CB 1.003 20.003 19.000 0.000 0.000 1.461 272 A HN 1.427 nan 8.150 nan 0.000 0.589 273 R N 0.000 120.501 120.500 0.001 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