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 3hss_1_A DATA FIRST_RESID -12 DATA SEQUENCE NLYFQGAMDP EFRVINLAYD DNGTGDPVVF IAGRGGAGRT WHPHQVPAFL DATA SEQUENCE AAGYRCITFD NRGIGATENA EGFTTQTMVA DTAALIETLD IAPARVVGVS DATA SEQUENCE MGAFIAQELM VVAPELVSSA VLMATRGRLD RARQFFNKAE AELYDSGVQL DATA SEQUENCE PPTYDARARL LENFSRKTLN DDVAVGDWIA MFSMWPIKST PGLRCQLDCA DATA SEQUENCE PQTNRLPAYR NIAAPVLVIG FADDVVTPPY LGREVADALP NGRYLQIPDA DATA SEQUENCE GHLGFFERPE AVNTAMLKFF ASVK 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 -12 N HA 0.000 nan 4.740 nan 0.000 0.220 -12 N C 0.000 175.465 175.510 -0.075 0.000 1.280 -12 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 -12 N CB 0.000 38.538 38.487 0.085 0.000 1.341 -11 L N 1.304 122.326 121.223 -0.335 0.000 2.357 -11 L HA 0.597 4.939 4.340 0.003 0.000 0.273 -11 L C -0.644 175.948 176.870 -0.464 0.000 1.080 -11 L CA -0.517 54.099 54.840 -0.374 0.000 0.803 -11 L CB 0.557 42.096 42.059 -0.866 0.000 1.174 -11 L HN 0.318 nan 8.230 nan 0.000 0.443 -10 Y N 1.176 121.568 120.300 0.153 0.000 2.562 -10 Y HA 0.550 5.102 4.550 0.003 0.000 0.345 -10 Y C -0.371 175.812 175.900 0.473 0.000 1.045 -10 Y CA -0.897 57.377 58.100 0.289 0.000 1.028 -10 Y CB 2.059 40.575 38.460 0.094 0.000 1.297 -10 Y HN 0.407 nan 8.280 nan 0.000 0.463 -9 F N -0.781 119.399 119.950 0.383 0.000 2.593 -9 F HA 0.630 5.159 4.527 0.003 0.000 0.320 -9 F C -0.791 175.076 175.800 0.112 0.000 1.060 -9 F CA -1.488 56.606 58.000 0.157 0.000 0.940 -9 F CB 1.601 40.552 39.000 -0.082 0.000 1.268 -9 F HN 0.446 nan 8.300 nan 0.000 0.475 -8 Q N 1.753 121.627 119.800 0.123 0.000 2.295 -8 Q HA 0.482 4.824 4.340 0.003 0.000 0.259 -8 Q C 0.224 176.217 176.000 -0.011 0.000 0.976 -8 Q CA -0.217 55.586 55.803 -0.001 0.000 0.923 -8 Q CB 1.027 29.798 28.738 0.056 0.000 1.185 -8 Q HN 1.085 nan 8.270 nan 0.000 0.410 -7 G N 2.297 111.000 108.800 -0.161 0.000 2.616 -7 G HA2 0.453 4.415 3.960 0.003 0.000 0.268 -7 G HA3 0.453 4.415 3.960 0.003 0.000 0.268 -7 G C -0.517 174.392 174.900 0.014 0.000 1.213 -7 G CA -0.116 44.944 45.100 -0.067 0.000 0.926 -7 G HN 0.839 nan 8.290 nan 0.000 0.523 -6 A N 0.268 123.111 122.820 0.039 0.000 2.406 -6 A HA 0.458 4.780 4.320 0.003 0.000 0.243 -6 A C 0.696 178.296 177.584 0.027 0.000 1.082 -6 A CA -0.269 51.792 52.037 0.039 0.000 0.786 -6 A CB 0.209 19.235 19.000 0.043 0.000 1.029 -6 A HN 0.791 nan 8.150 nan 0.000 0.495 -5 M N 1.736 121.359 119.600 0.038 0.000 2.238 -5 M HA 0.142 4.624 4.480 0.003 0.000 0.350 -5 M C -0.156 176.157 176.300 0.022 0.000 1.321 -5 M CA -0.291 55.035 55.300 0.043 0.000 1.097 -5 M CB 0.172 32.819 32.600 0.077 0.000 1.713 -5 M HN 0.892 nan 8.290 nan 0.000 0.455 -4 D N 5.583 125.981 120.400 -0.003 0.000 2.423 -4 D HA 0.341 4.982 4.640 0.003 0.000 0.255 -4 D C -2.414 173.788 176.300 -0.164 0.000 1.174 -4 D CA -1.970 52.013 54.000 -0.029 0.000 1.008 -4 D CB -0.094 40.716 40.800 0.016 0.000 1.101 -4 D HN 0.307 nan 8.370 nan 0.000 0.516 -3 P HA 0.030 nan 4.420 nan 0.000 0.234 -3 P C -0.116 176.710 177.300 -0.791 0.000 1.167 -3 P CA 0.803 63.676 63.100 -0.378 0.000 0.763 -3 P CB 0.195 31.783 31.700 -0.187 0.000 0.835 -2 E N -1.581 118.261 120.200 -0.595 0.000 2.451 -2 E HA 0.195 4.547 4.350 0.003 0.000 0.194 -2 E C -0.242 176.114 176.600 -0.406 0.000 1.027 -2 E CA -0.190 55.867 56.400 -0.573 0.000 0.914 -2 E CB -0.687 28.917 29.700 -0.160 0.000 1.054 -2 E HN 0.076 nan 8.360 nan 0.000 0.461 -1 F N -0.916 119.057 119.950 0.037 0.000 2.926 -1 F HA -0.310 4.219 4.527 0.003 0.000 0.288 -1 F C 0.146 175.961 175.800 0.026 0.000 0.756 -1 F CA 0.309 58.327 58.000 0.029 0.000 1.292 -1 F CB -2.209 36.805 39.000 0.023 0.000 1.482 -1 F HN 0.004 nan 8.300 nan 0.000 0.400 0 R N 0.090 120.644 120.500 0.089 0.000 2.474 0 R HA 0.789 5.130 4.340 0.003 0.000 0.295 0 R C -0.576 175.751 176.300 0.044 0.000 0.980 0 R CA -1.023 55.118 56.100 0.068 0.000 0.934 0 R CB 2.397 32.724 30.300 0.044 0.000 1.101 0 R HN 0.005 nan 8.270 nan 0.000 0.469 1 V N 4.907 124.842 119.914 0.036 0.000 2.448 1 V HA 0.459 4.580 4.120 0.003 0.000 0.295 1 V C 0.111 176.202 176.094 -0.006 0.000 1.025 1 V CA -0.643 61.666 62.300 0.016 0.000 0.859 1 V CB 1.314 33.150 31.823 0.023 0.000 0.988 1 V HN 0.664 nan 8.190 nan 0.000 0.431 2 I N 1.694 122.246 120.570 -0.029 0.000 2.957 2 I HA 0.743 4.915 4.170 0.003 0.000 0.310 2 I C -0.636 175.428 176.117 -0.088 0.000 1.063 2 I CA -0.892 60.378 61.300 -0.049 0.000 1.033 2 I CB 2.507 40.478 38.000 -0.047 0.000 1.230 2 I HN 0.353 nan 8.210 nan 0.000 0.447 3 N N 3.172 121.821 118.700 -0.085 0.000 2.487 3 N HA 0.641 5.383 4.740 0.003 0.000 0.292 3 N C -1.170 174.285 175.510 -0.092 0.000 1.108 3 N CA -0.339 52.650 53.050 -0.103 0.000 0.956 3 N CB 2.115 40.572 38.487 -0.049 0.000 1.176 3 N HN 0.529 nan 8.380 nan 0.000 0.484 4 L N 0.960 122.021 121.223 -0.271 0.000 2.365 4 L HA 0.604 4.946 4.340 0.003 0.000 0.273 4 L C 0.269 177.144 176.870 0.007 0.000 1.000 4 L CA -1.143 53.567 54.840 -0.216 0.000 0.819 4 L CB 1.793 43.532 42.059 -0.534 0.000 1.284 4 L HN 0.450 nan 8.230 nan 0.000 0.418 5 A N 2.785 125.647 122.820 0.070 0.000 2.440 5 A HA 0.525 4.846 4.320 0.003 0.000 0.251 5 A C -0.959 176.750 177.584 0.209 0.000 1.089 5 A CA 0.093 52.003 52.037 -0.211 0.000 0.779 5 A CB 0.075 18.909 19.000 -0.277 0.000 1.022 5 A HN 0.660 nan 8.150 nan 0.000 0.492 6 Y N -0.337 119.979 120.300 0.027 0.000 2.638 6 Y HA 0.811 5.363 4.550 0.003 0.000 0.339 6 Y C -1.154 174.797 175.900 0.086 0.000 1.084 6 Y CA -1.725 56.495 58.100 0.199 0.000 1.068 6 Y CB 1.373 40.004 38.460 0.285 0.000 1.294 6 Y HN 0.485 nan 8.280 nan 0.000 0.480 7 D N 0.672 121.158 120.400 0.143 0.000 2.738 7 D HA 0.318 4.960 4.640 0.003 0.000 0.237 7 D C -2.095 174.328 176.300 0.205 0.000 1.123 7 D CA -0.158 53.871 54.000 0.048 0.000 0.856 7 D CB 2.104 43.010 40.800 0.176 0.000 1.552 7 D HN 0.712 nan 8.370 nan 0.000 0.480 8 D N 2.339 122.812 120.400 0.122 0.000 2.602 8 D HA 0.303 4.945 4.640 0.003 0.000 0.245 8 D C -1.344 175.029 176.300 0.120 0.000 1.325 8 D CA -0.438 53.671 54.000 0.181 0.000 0.952 8 D CB 0.686 41.629 40.800 0.237 0.000 1.317 8 D HN 0.224 nan 8.370 nan 0.000 0.577 9 N N 1.877 120.653 118.700 0.127 0.000 2.249 9 N HA 0.667 5.409 4.740 0.003 0.000 0.296 9 N C 0.085 175.655 175.510 0.099 0.000 1.051 9 N CA -0.170 52.944 53.050 0.107 0.000 0.815 9 N CB 2.122 40.688 38.487 0.131 0.000 1.487 9 N HN 0.729 nan 8.380 nan 0.000 0.475 10 G N 0.142 108.990 108.800 0.081 0.000 2.712 10 G HA2 -0.222 3.740 3.960 0.003 0.000 0.683 10 G HA3 -0.222 3.740 3.960 0.003 0.000 0.683 10 G C 0.254 175.188 174.900 0.056 0.000 1.320 10 G CA 0.091 45.235 45.100 0.073 0.000 0.847 10 G HN 0.615 nan 8.290 nan 0.000 0.553 11 T N -2.054 112.523 114.554 0.038 0.000 3.016 11 T HA 0.578 4.930 4.350 0.003 0.000 0.271 11 T C 1.578 176.277 174.700 -0.002 0.000 0.968 11 T CA 1.221 63.332 62.100 0.018 0.000 0.891 11 T CB 0.512 69.386 68.868 0.010 0.000 1.149 11 T HN 1.911 nan 8.240 nan 0.000 0.524 12 G N 1.326 110.122 108.800 -0.007 0.000 2.514 12 G HA2 0.387 4.349 3.960 0.003 0.000 0.245 12 G HA3 0.387 4.349 3.960 0.003 0.000 0.245 12 G C -0.802 174.064 174.900 -0.057 0.000 1.488 12 G CA -0.554 44.511 45.100 -0.059 0.000 1.063 12 G HN 0.292 nan 8.290 nan 0.000 0.557 13 D N 1.623 121.944 120.400 -0.130 0.000 2.401 13 D HA 0.296 4.938 4.640 0.003 0.000 0.254 13 D C -2.073 174.259 176.300 0.055 0.000 1.192 13 D CA -0.517 53.437 54.000 -0.076 0.000 0.885 13 D CB 1.053 41.762 40.800 -0.153 0.000 1.147 13 D HN -0.066 nan 8.370 nan 0.000 0.478 14 P HA 0.108 nan 4.420 nan 0.000 0.276 14 P C -0.686 176.561 177.300 -0.088 0.000 1.230 14 P CA -0.319 62.771 63.100 -0.016 0.000 0.776 14 P CB 0.845 32.511 31.700 -0.057 0.000 0.888 15 V N 4.592 124.430 119.914 -0.125 0.000 2.531 15 V HA 0.273 4.395 4.120 0.003 0.000 0.301 15 V C -0.004 175.867 176.094 -0.370 0.000 1.034 15 V CA -0.755 61.312 62.300 -0.387 0.000 0.865 15 V CB 2.323 33.771 31.823 -0.626 0.000 0.995 15 V HN 0.199 nan 8.190 nan 0.000 0.424 16 V N 5.317 124.985 119.914 -0.410 0.000 2.394 16 V HA 0.488 4.610 4.120 0.003 0.000 0.282 16 V C -0.506 175.318 176.094 -0.450 0.000 1.031 16 V CA -0.323 61.821 62.300 -0.260 0.000 0.881 16 V CB 1.271 32.980 31.823 -0.190 0.000 0.982 16 V HN 0.658 nan 8.190 nan 0.000 0.451 17 F N 5.188 124.939 119.950 -0.332 0.000 2.420 17 F HA 0.617 5.145 4.527 0.003 0.000 0.342 17 F C 0.276 175.940 175.800 -0.226 0.000 1.113 17 F CA -0.497 57.082 58.000 -0.702 0.000 1.059 17 F CB 1.370 39.453 39.000 -1.530 0.000 1.128 17 F HN 0.259 nan 8.300 nan 0.000 0.475 18 I N 3.499 124.102 120.570 0.054 0.000 2.411 18 I HA 0.472 4.644 4.170 0.003 0.000 0.284 18 I C -0.001 176.371 176.117 0.424 0.000 1.012 18 I CA -0.779 60.651 61.300 0.217 0.000 1.119 18 I CB 1.300 39.409 38.000 0.182 0.000 1.261 18 I HN 0.661 nan 8.210 nan 0.000 0.448 19 A N 4.553 127.607 122.820 0.390 0.000 2.346 19 A HA 0.714 5.036 4.320 0.003 0.000 0.252 19 A C 0.685 178.296 177.584 0.045 0.000 1.089 19 A CA 0.091 52.226 52.037 0.164 0.000 0.797 19 A CB 0.265 19.226 19.000 -0.064 0.000 1.047 19 A HN 0.792 nan 8.150 nan 0.000 0.494 20 G N -0.764 108.011 108.800 -0.040 0.000 2.543 20 G HA2 0.458 4.420 3.960 0.003 0.000 0.290 20 G HA3 0.458 4.420 3.960 0.003 0.000 0.290 20 G C 0.263 175.175 174.900 0.019 0.000 1.310 20 G CA -0.716 44.392 45.100 0.013 0.000 1.025 20 G HN 0.964 nan 8.290 nan 0.000 0.502 21 R N -0.733 119.799 120.500 0.052 0.000 2.537 21 R HA 0.312 4.654 4.340 0.003 0.000 0.281 21 R C 1.457 177.769 176.300 0.020 0.000 0.988 21 R CA 1.438 57.567 56.100 0.048 0.000 1.077 21 R CB -0.196 30.134 30.300 0.051 0.000 0.932 21 R HN 1.296 nan 8.270 nan 0.000 0.409 22 G N 2.320 111.134 108.800 0.024 0.000 2.245 22 G HA2 -0.271 3.691 3.960 0.003 0.000 0.264 22 G HA3 -0.271 3.691 3.960 0.003 0.000 0.264 22 G C 0.294 175.200 174.900 0.010 0.000 0.985 22 G CA 0.118 45.227 45.100 0.015 0.000 0.625 22 G HN 0.956 nan 8.290 nan 0.000 0.536 23 G N 0.244 109.035 108.800 -0.016 0.000 2.338 23 G HA2 0.772 4.734 3.960 0.003 0.000 0.298 23 G HA3 0.772 4.734 3.960 0.003 0.000 0.298 23 G C 0.288 175.185 174.900 -0.004 0.000 1.140 23 G CA 0.784 45.861 45.100 -0.038 0.000 0.860 23 G HN 1.382 nan 8.290 nan 0.000 0.470 24 A N 1.652 124.511 122.820 0.064 0.000 2.257 24 A HA 0.673 4.995 4.320 0.003 0.000 0.289 24 A C 1.814 179.462 177.584 0.108 0.000 1.095 24 A CA 0.265 52.356 52.037 0.090 0.000 0.836 24 A CB 0.590 19.676 19.000 0.142 0.000 1.111 24 A HN 1.209 nan 8.150 nan 0.000 0.497 25 G N -0.369 108.519 108.800 0.147 0.000 2.450 25 G HA2 -0.267 3.695 3.960 0.003 0.000 0.220 25 G HA3 -0.267 3.695 3.960 0.003 0.000 0.220 25 G C 1.453 176.607 174.900 0.423 0.000 1.130 25 G CA 1.130 46.408 45.100 0.297 0.000 0.760 25 G HN 0.860 nan 8.290 nan 0.000 0.557 26 R N 0.951 121.654 120.500 0.337 0.000 2.293 26 R HA -0.089 4.253 4.340 0.003 0.000 0.219 26 R C 2.407 179.046 176.300 0.565 0.000 1.091 26 R CA 1.823 58.169 56.100 0.409 0.000 1.004 26 R CB -0.713 29.704 30.300 0.196 0.000 0.865 26 R HN 0.425 nan 8.270 nan 0.000 0.469 27 T N -2.878 111.894 114.554 0.363 0.000 2.929 27 T HA -0.125 4.227 4.350 0.003 0.000 0.271 27 T C 1.238 176.030 174.700 0.153 0.000 1.085 27 T CA 0.862 63.039 62.100 0.129 0.000 1.125 27 T CB -0.372 68.349 68.868 -0.244 0.000 0.874 27 T HN 0.535 nan 8.240 nan 0.000 0.494 28 W N 0.452 121.894 121.300 0.237 0.000 3.003 28 W HA 0.290 4.952 4.660 0.003 0.000 0.257 28 W C 2.455 178.885 176.519 -0.147 0.000 1.308 28 W CA -0.399 56.926 57.345 -0.033 0.000 1.529 28 W CB -0.100 29.110 29.460 -0.416 0.000 1.115 28 W HN 0.364 nan 8.180 nan 0.000 0.659 29 H N -0.015 119.191 119.070 0.226 0.000 2.436 29 H HA -0.007 4.551 4.556 0.003 0.000 0.294 29 H C -0.699 174.656 175.328 0.045 0.000 1.048 29 H CA 1.185 57.306 56.048 0.122 0.000 1.353 29 H CB -1.424 28.418 29.762 0.132 0.000 1.414 29 H HN 0.097 nan 8.280 nan 0.000 0.536 30 P HA -0.099 nan 4.420 nan 0.000 0.217 30 P C 1.181 178.139 177.300 -0.570 0.000 1.151 30 P CA 1.444 64.389 63.100 -0.258 0.000 0.828 30 P CB 0.195 31.671 31.700 -0.375 0.000 0.788 31 H N -2.820 116.193 119.070 -0.096 0.000 2.926 31 H HA 0.255 4.813 4.556 0.004 0.000 0.249 31 H C 1.608 176.986 175.328 0.084 0.000 0.963 31 H CA 0.423 56.432 56.048 -0.065 0.000 1.158 31 H CB 0.363 29.993 29.762 -0.219 0.000 1.445 31 H HN 0.047 nan 8.280 nan 0.000 0.452 32 Q N 0.552 120.481 119.800 0.216 0.000 2.178 32 Q HA 0.053 4.394 4.340 0.003 0.000 0.195 32 Q C 2.531 178.596 176.000 0.110 0.000 0.960 32 Q CA 0.684 56.630 55.803 0.239 0.000 0.843 32 Q CB -0.063 28.778 28.738 0.172 0.000 0.927 32 Q HN 0.037 nan 8.270 nan 0.000 0.487 33 V N 2.020 121.831 119.914 -0.171 0.000 2.282 33 V HA -0.228 3.894 4.120 0.003 0.000 0.249 33 V C -0.984 175.147 176.094 0.061 0.000 1.057 33 V CA 2.285 64.467 62.300 -0.198 0.000 1.032 33 V CB -1.532 30.029 31.823 -0.437 0.000 0.645 33 V HN 0.289 nan 8.190 nan 0.000 0.447 34 P HA -0.122 nan 4.420 nan 0.000 0.217 34 P C 1.662 179.048 177.300 0.144 0.000 1.150 34 P CA 1.963 65.126 63.100 0.104 0.000 0.832 34 P CB -0.153 31.592 31.700 0.076 0.000 0.787 35 A N -1.443 121.487 122.820 0.183 0.000 1.898 35 A HA -0.158 4.164 4.320 0.003 0.000 0.216 35 A C 2.046 179.733 177.584 0.171 0.000 1.181 35 A CA 1.349 53.482 52.037 0.161 0.000 0.620 35 A CB -1.764 17.334 19.000 0.164 0.000 0.819 35 A HN 0.083 nan 8.150 nan 0.000 0.442 36 F N -0.017 120.011 119.950 0.129 0.000 2.146 36 F HA -0.090 4.439 4.527 0.003 0.000 0.298 36 F C 2.148 178.090 175.800 0.236 0.000 1.096 36 F CA 1.278 59.395 58.000 0.196 0.000 1.275 36 F CB -0.277 38.833 39.000 0.184 0.000 1.008 36 F HN 0.092 nan 8.300 nan 0.000 0.480 37 L N -0.529 120.890 121.223 0.327 0.000 2.079 37 L HA -0.241 4.101 4.340 0.003 0.000 0.210 37 L C 2.672 179.631 176.870 0.148 0.000 1.081 37 L CA 1.139 56.105 54.840 0.210 0.000 0.752 37 L CB -0.977 41.170 42.059 0.147 0.000 0.896 37 L HN 0.140 nan 8.230 nan 0.000 0.433 38 A N -0.153 122.746 122.820 0.132 0.000 2.015 38 A HA -0.033 4.289 4.320 0.003 0.000 0.219 38 A C 2.260 179.889 177.584 0.075 0.000 1.163 38 A CA 1.426 53.515 52.037 0.086 0.000 0.646 38 A CB -0.472 18.572 19.000 0.073 0.000 0.806 38 A HN 0.383 nan 8.150 nan 0.000 0.448 39 A N -1.529 121.359 122.820 0.113 0.000 2.278 39 A HA 0.434 4.755 4.320 0.003 0.000 0.212 39 A C 1.592 179.193 177.584 0.029 0.000 1.213 39 A CA 0.987 53.089 52.037 0.107 0.000 0.840 39 A CB -1.031 18.077 19.000 0.180 0.000 0.866 39 A HN 1.833 nan 8.150 nan 0.000 0.489 40 G N -1.771 107.046 108.800 0.030 0.000 2.160 40 G HA2 -0.287 3.675 3.960 0.003 0.000 0.244 40 G HA3 -0.287 3.675 3.960 0.003 0.000 0.244 40 G C -0.163 174.615 174.900 -0.203 0.000 1.022 40 G CA 0.359 45.407 45.100 -0.085 0.000 0.741 40 G HN 0.458 nan 8.290 nan 0.000 0.508 41 Y N -0.540 119.807 120.300 0.077 0.000 2.376 41 Y HA 0.618 5.170 4.550 0.003 0.000 0.325 41 Y C 0.984 176.946 175.900 0.102 0.000 1.199 41 Y CA -0.798 57.363 58.100 0.100 0.000 1.206 41 Y CB 0.939 39.544 38.460 0.240 0.000 1.229 41 Y HN 0.247 nan 8.280 nan 0.000 0.480 42 R N 1.858 122.486 120.500 0.213 0.000 2.297 42 R HA 0.566 4.908 4.340 0.003 0.000 0.308 42 R C -1.723 174.678 176.300 0.167 0.000 1.029 42 R CA -0.331 55.857 56.100 0.148 0.000 0.929 42 R CB 0.359 30.707 30.300 0.079 0.000 1.046 42 R HN 0.772 nan 8.270 nan 0.000 0.461 43 C N 6.388 125.783 119.300 0.157 0.000 2.298 43 C HA 0.514 4.976 4.460 0.003 0.000 0.323 43 C C -0.262 174.819 174.990 0.150 0.000 1.284 43 C CA -0.947 58.171 59.018 0.167 0.000 1.577 43 C CB 0.265 28.026 27.740 0.035 0.000 2.249 43 C HN 0.625 nan 8.230 nan 0.000 0.497 44 I N 4.418 125.094 120.570 0.177 0.000 2.339 44 I HA 0.458 4.630 4.170 0.003 0.000 0.290 44 I C 0.598 176.891 176.117 0.293 0.000 0.994 44 I CA 0.266 61.685 61.300 0.199 0.000 1.191 44 I CB 1.291 39.334 38.000 0.072 0.000 1.343 44 I HN 0.780 nan 8.210 nan 0.000 0.458 45 T N 3.506 118.279 114.554 0.365 0.000 2.916 45 T HA 0.886 5.238 4.350 0.003 0.000 0.292 45 T C -0.630 174.436 174.700 0.610 0.000 1.055 45 T CA -0.632 61.737 62.100 0.449 0.000 1.009 45 T CB 2.522 71.630 68.868 0.399 0.000 1.118 45 T HN 0.402 nan 8.240 nan 0.000 0.497 46 F N -1.562 118.581 119.950 0.321 0.000 2.741 46 F HA 0.732 5.261 4.527 0.003 0.000 0.313 46 F C -2.007 173.955 175.800 0.270 0.000 1.153 46 F CA -1.390 56.801 58.000 0.319 0.000 0.931 46 F CB 0.572 39.806 39.000 0.390 0.000 1.335 46 F HN 0.368 nan 8.300 nan 0.000 0.460 47 D N 1.996 122.563 120.400 0.278 0.000 2.396 47 D HA 0.249 4.891 4.640 0.003 0.000 0.225 47 D C -0.498 175.862 176.300 0.099 0.000 1.121 47 D CA -0.132 53.923 54.000 0.092 0.000 0.853 47 D CB 0.520 41.387 40.800 0.112 0.000 1.043 47 D HN 0.405 nan 8.370 nan 0.000 0.500 48 N N 1.482 120.114 118.700 -0.113 0.000 2.345 48 N HA -0.092 4.650 4.740 0.003 0.000 0.243 48 N C 0.627 176.130 175.510 -0.012 0.000 1.246 48 N CA 0.184 53.217 53.050 -0.028 0.000 0.863 48 N CB 0.595 39.035 38.487 -0.078 0.000 1.096 48 N HN 0.352 nan 8.380 nan 0.000 0.446 49 R N 0.714 121.165 120.500 -0.082 0.000 2.523 49 R HA 0.052 4.394 4.340 0.003 0.000 0.281 49 R C 0.957 177.040 176.300 -0.361 0.000 0.969 49 R CA 1.305 57.209 56.100 -0.327 0.000 1.093 49 R CB -0.298 29.611 30.300 -0.651 0.000 0.917 49 R HN 0.820 nan 8.270 nan 0.000 0.408 50 G N 3.717 112.400 108.800 -0.194 0.000 2.176 50 G HA2 -0.191 3.771 3.960 0.003 0.000 0.232 50 G HA3 -0.191 3.771 3.960 0.003 0.000 0.232 50 G C -0.161 174.778 174.900 0.065 0.000 0.986 50 G CA -0.030 45.103 45.100 0.055 0.000 0.643 50 G HN 0.475 nan 8.290 nan 0.000 0.522 51 I N 0.685 121.272 120.570 0.029 0.000 2.530 51 I HA 0.635 4.807 4.170 0.003 0.000 0.297 51 I C 1.413 177.560 176.117 0.050 0.000 1.011 51 I CA 0.647 61.973 61.300 0.044 0.000 1.107 51 I CB 0.662 38.682 38.000 0.034 0.000 1.285 51 I HN 1.107 nan 8.210 nan 0.000 0.436 52 G N 5.007 113.840 108.800 0.056 0.000 2.565 52 G HA2 -0.322 3.640 3.960 0.003 0.000 0.295 52 G HA3 -0.322 3.640 3.960 0.003 0.000 0.295 52 G C 1.009 175.946 174.900 0.061 0.000 1.165 52 G CA 0.913 46.048 45.100 0.058 0.000 0.977 52 G HN 0.899 nan 8.290 nan 0.000 0.546 53 A N -0.533 122.332 122.820 0.075 0.000 2.070 53 A HA 0.280 4.602 4.320 0.003 0.000 0.220 53 A C 2.258 179.877 177.584 0.057 0.000 1.159 53 A CA 3.233 55.317 52.037 0.079 0.000 0.656 53 A CB -0.712 18.367 19.000 0.132 0.000 0.800 53 A HN 2.223 nan 8.150 nan 0.000 0.453 54 T N -1.982 112.600 114.554 0.048 0.000 3.243 54 T HA 0.226 4.578 4.350 0.003 0.000 0.264 54 T C 0.965 175.692 174.700 0.046 0.000 1.000 54 T CA 0.398 62.516 62.100 0.029 0.000 0.901 54 T CB -0.170 68.690 68.868 -0.013 0.000 1.083 54 T HN 0.704 nan 8.240 nan 0.000 0.559 55 E N 1.322 121.557 120.200 0.058 0.000 2.333 55 E HA -0.144 4.208 4.350 0.003 0.000 0.198 55 E C 1.179 177.833 176.600 0.089 0.000 1.007 55 E CA 0.735 57.179 56.400 0.073 0.000 0.845 55 E CB -0.275 29.465 29.700 0.066 0.000 0.766 55 E HN 0.391 nan 8.360 nan 0.000 0.507 56 N N 0.995 119.745 118.700 0.082 0.000 2.336 56 N HA 0.122 4.864 4.740 0.003 0.000 0.189 56 N C 0.008 175.585 175.510 0.111 0.000 1.113 56 N CA 0.591 53.694 53.050 0.088 0.000 0.858 56 N CB 0.549 39.077 38.487 0.068 0.000 0.970 56 N HN 0.226 nan 8.380 nan 0.000 0.471 57 A N 1.624 124.527 122.820 0.139 0.000 2.498 57 A HA 0.237 4.559 4.320 0.003 0.000 0.239 57 A C 0.654 178.435 177.584 0.329 0.000 1.068 57 A CA 0.128 52.290 52.037 0.208 0.000 0.766 57 A CB 0.198 19.285 19.000 0.144 0.000 1.003 57 A HN 0.426 nan 8.150 nan 0.000 0.497 58 E N 0.124 120.488 120.200 0.272 0.000 2.454 58 E HA 0.582 4.934 4.350 0.003 0.000 0.279 58 E C 0.309 176.939 176.600 0.051 0.000 1.029 58 E CA -0.798 55.653 56.400 0.084 0.000 0.831 58 E CB 0.593 30.301 29.700 0.012 0.000 1.405 58 E HN 1.908 nan 8.360 nan 0.000 0.463 59 G N 0.217 108.930 108.800 -0.146 0.000 2.153 59 G HA2 -0.284 3.678 3.960 0.003 0.000 0.252 59 G HA3 -0.284 3.678 3.960 0.003 0.000 0.252 59 G C -0.191 174.684 174.900 -0.042 0.000 0.994 59 G CA 0.846 45.888 45.100 -0.097 0.000 0.698 59 G HN 0.572 nan 8.290 nan 0.000 0.521 60 F N 0.231 120.167 119.950 -0.023 0.000 2.457 60 F HA 0.923 5.452 4.527 0.003 0.000 0.330 60 F C 0.497 176.298 175.800 0.003 0.000 1.069 60 F CA -0.516 57.476 58.000 -0.013 0.000 1.009 60 F CB 1.115 40.116 39.000 0.003 0.000 1.276 60 F HN 0.384 nan 8.300 nan 0.000 0.492 61 T N -3.747 110.968 114.554 0.268 0.000 2.831 61 T HA 0.304 4.656 4.350 0.003 0.000 0.287 61 T C 0.533 175.375 174.700 0.237 0.000 1.070 61 T CA -0.285 61.906 62.100 0.151 0.000 1.010 61 T CB 1.023 69.944 68.868 0.088 0.000 1.264 61 T HN 0.634 nan 8.240 nan 0.000 0.532 62 T N 1.003 115.673 114.554 0.194 0.000 2.699 62 T HA -0.147 4.205 4.350 0.003 0.000 0.268 62 T C 1.907 176.678 174.700 0.119 0.000 1.036 62 T CA 1.954 64.171 62.100 0.195 0.000 1.147 62 T CB -0.459 68.549 68.868 0.234 0.000 0.862 62 T HN 0.580 nan 8.240 nan 0.000 0.446 63 Q N 0.681 120.539 119.800 0.096 0.000 2.124 63 Q HA -0.028 4.314 4.340 0.003 0.000 0.202 63 Q C 2.600 178.645 176.000 0.074 0.000 0.977 63 Q CA 1.454 57.294 55.803 0.062 0.000 0.850 63 Q CB -1.058 27.710 28.738 0.051 0.000 0.901 63 Q HN 0.538 nan 8.270 nan 0.000 0.429 64 T N 0.238 114.858 114.554 0.111 0.000 2.746 64 T HA -0.114 4.238 4.350 0.003 0.000 0.267 64 T C 1.742 176.495 174.700 0.088 0.000 1.039 64 T CA 1.398 63.560 62.100 0.104 0.000 1.142 64 T CB -0.169 68.791 68.868 0.154 0.000 0.866 64 T HN 0.232 nan 8.240 nan 0.000 0.444 65 M N 0.580 120.252 119.600 0.120 0.000 2.200 65 M HA -0.008 4.474 4.480 0.003 0.000 0.265 65 M C 2.476 178.839 176.300 0.105 0.000 1.066 65 M CA 0.877 56.246 55.300 0.115 0.000 1.127 65 M CB -0.549 32.145 32.600 0.157 0.000 1.379 65 M HN 0.079 nan 8.290 nan 0.000 0.420 66 V N 0.729 120.682 119.914 0.065 0.000 2.295 66 V HA -0.266 3.856 4.120 0.003 0.000 0.246 66 V C 2.658 178.764 176.094 0.020 0.000 1.049 66 V CA 2.162 64.476 62.300 0.022 0.000 1.024 66 V CB -1.103 30.711 31.823 -0.014 0.000 0.648 66 V HN 0.518 nan 8.190 nan 0.000 0.447 67 A N -0.396 122.444 122.820 0.032 0.000 1.930 67 A HA -0.209 4.113 4.320 0.003 0.000 0.217 67 A C 1.975 179.584 177.584 0.043 0.000 1.175 67 A CA 1.743 53.796 52.037 0.026 0.000 0.627 67 A CB -0.536 18.484 19.000 0.034 0.000 0.815 67 A HN 0.548 nan 8.150 nan 0.000 0.443 68 D N -0.207 120.242 120.400 0.081 0.000 2.117 68 D HA -0.107 4.535 4.640 0.003 0.000 0.197 68 D C 1.967 178.316 176.300 0.080 0.000 0.987 68 D CA 1.949 56.048 54.000 0.166 0.000 0.829 68 D CB -0.692 40.234 40.800 0.210 0.000 0.961 68 D HN 0.410 nan 8.370 nan 0.000 0.460 69 T N 0.845 115.401 114.554 0.002 0.000 2.777 69 T HA -0.063 4.289 4.350 0.003 0.000 0.266 69 T C 2.074 176.637 174.700 -0.229 0.000 1.040 69 T CA 1.353 63.353 62.100 -0.167 0.000 1.141 69 T CB -0.278 68.585 68.868 -0.009 0.000 0.868 69 T HN 0.190 nan 8.240 nan 0.000 0.444 70 A N 1.659 124.405 122.820 -0.123 0.000 1.908 70 A HA 0.079 4.401 4.320 0.003 0.000 0.218 70 A C 2.656 180.144 177.584 -0.160 0.000 1.181 70 A CA 1.928 53.890 52.037 -0.125 0.000 0.627 70 A CB -1.149 17.811 19.000 -0.067 0.000 0.818 70 A HN 0.516 nan 8.150 nan 0.000 0.445 71 A N -0.664 122.085 122.820 -0.119 0.000 1.933 71 A HA -0.008 4.314 4.320 0.003 0.000 0.218 71 A C 2.121 179.518 177.584 -0.312 0.000 1.175 71 A CA 1.706 53.686 52.037 -0.095 0.000 0.628 71 A CB -0.573 18.482 19.000 0.092 0.000 0.814 71 A HN 0.717 nan 8.150 nan 0.000 0.444 72 L N -0.010 120.798 121.223 -0.691 0.000 2.017 72 L HA -0.109 4.233 4.340 0.003 0.000 0.208 72 L C 2.212 178.668 176.870 -0.690 0.000 1.073 72 L CA 1.794 55.899 54.840 -1.224 0.000 0.745 72 L CB -0.489 40.526 42.059 -1.740 0.000 0.894 72 L HN 0.427 nan 8.230 nan 0.000 0.432 73 I N -0.476 119.807 120.570 -0.478 0.000 2.179 73 I HA -0.301 3.871 4.170 0.003 0.000 0.242 73 I C 2.421 178.393 176.117 -0.241 0.000 1.088 73 I CA 1.604 62.713 61.300 -0.318 0.000 1.357 73 I CB -0.321 37.538 38.000 -0.234 0.000 1.051 73 I HN 0.349 nan 8.210 nan 0.000 0.409 74 E N 0.103 120.180 120.200 -0.205 0.000 2.077 74 E HA -0.185 4.167 4.350 0.003 0.000 0.193 74 E C 2.126 178.646 176.600 -0.133 0.000 0.989 74 E CA 1.850 58.168 56.400 -0.136 0.000 0.800 74 E CB -0.136 29.506 29.700 -0.097 0.000 0.746 74 E HN 0.444 nan 8.360 nan 0.000 0.452 75 T N 1.343 115.792 114.554 -0.174 0.000 2.746 75 T HA -0.111 4.241 4.350 0.003 0.000 0.267 75 T C 1.756 176.369 174.700 -0.144 0.000 1.039 75 T CA 0.877 62.892 62.100 -0.142 0.000 1.142 75 T CB -0.096 68.672 68.868 -0.167 0.000 0.866 75 T HN 0.103 nan 8.240 nan 0.000 0.444 76 L N 0.721 121.815 121.223 -0.216 0.000 2.554 76 L HA 0.122 4.464 4.340 0.003 0.000 0.226 76 L C 0.736 177.541 176.870 -0.107 0.000 1.137 76 L CA 0.128 54.871 54.840 -0.162 0.000 0.863 76 L CB -0.424 41.505 42.059 -0.217 0.000 0.985 76 L HN 0.219 nan 8.230 nan 0.000 0.451 77 D N 0.982 121.318 120.400 -0.107 0.000 2.689 77 D HA -0.224 4.418 4.640 0.003 0.000 0.237 77 D C 0.652 176.905 176.300 -0.079 0.000 1.148 77 D CA 0.709 54.661 54.000 -0.080 0.000 0.656 77 D CB -0.814 39.954 40.800 -0.053 0.000 1.050 77 D HN 0.601 nan 8.370 nan 0.000 0.426 78 I N -3.217 117.291 120.570 -0.102 0.000 3.974 78 I HA 0.524 4.696 4.170 0.003 0.000 0.334 78 I C 0.886 176.947 176.117 -0.093 0.000 1.437 78 I CA -0.535 60.708 61.300 -0.095 0.000 1.113 78 I CB 0.271 38.206 38.000 -0.110 0.000 1.063 78 I HN 0.177 nan 8.210 nan 0.000 0.400 79 A N 3.661 126.427 122.820 -0.089 0.000 2.511 79 A HA 0.476 4.798 4.320 0.003 0.000 0.242 79 A C -2.079 175.469 177.584 -0.060 0.000 1.069 79 A CA -0.746 51.244 52.037 -0.077 0.000 0.763 79 A CB -0.597 18.360 19.000 -0.072 0.000 1.001 79 A HN 0.329 nan 8.150 nan 0.000 0.498 80 P HA 0.498 nan 4.420 nan 0.000 0.286 80 P C -0.562 176.698 177.300 -0.068 0.000 1.269 80 P CA -0.067 62.998 63.100 -0.057 0.000 0.787 80 P CB 1.420 33.096 31.700 -0.040 0.000 0.920 81 A N 4.080 126.848 122.820 -0.086 0.000 2.306 81 A HA 0.532 4.854 4.320 0.003 0.000 0.330 81 A C 0.249 177.766 177.584 -0.111 0.000 1.146 81 A CA -0.883 51.087 52.037 -0.111 0.000 0.827 81 A CB 0.708 19.622 19.000 -0.144 0.000 1.178 81 A HN 0.487 nan 8.150 nan 0.000 0.490 82 R N 0.086 120.489 120.500 -0.160 0.000 2.543 82 R HA 0.463 4.805 4.340 0.003 0.000 0.277 82 R C -0.991 175.163 176.300 -0.243 0.000 1.074 82 R CA -0.063 55.917 56.100 -0.200 0.000 1.076 82 R CB 0.788 30.766 30.300 -0.536 0.000 0.993 82 R HN 0.415 nan 8.270 nan 0.000 0.459 83 V N 3.018 122.863 119.914 -0.115 0.000 2.789 83 V HA 0.363 4.485 4.120 0.003 0.000 0.311 83 V C -0.648 175.336 176.094 -0.183 0.000 1.073 83 V CA -0.813 61.367 62.300 -0.201 0.000 0.921 83 V CB 2.347 34.097 31.823 -0.121 0.000 1.009 83 V HN 0.420 nan 8.190 nan 0.000 0.426 84 V N 3.085 122.721 119.914 -0.463 0.000 2.407 84 V HA 0.854 4.976 4.120 0.003 0.000 0.291 84 V C 0.426 176.313 176.094 -0.344 0.000 1.018 84 V CA -0.173 61.856 62.300 -0.452 0.000 0.842 84 V CB 1.636 32.937 31.823 -0.869 0.000 0.996 84 V HN 1.010 nan 8.190 nan 0.000 0.426 85 G N 2.495 111.216 108.800 -0.132 0.000 2.519 85 G HA2 0.675 4.637 3.960 0.003 0.000 0.307 85 G HA3 0.675 4.637 3.960 0.003 0.000 0.307 85 G C -1.706 173.241 174.900 0.078 0.000 1.266 85 G CA -0.749 44.362 45.100 0.019 0.000 0.970 85 G HN 0.625 nan 8.290 nan 0.000 0.481 86 V N 1.222 121.224 119.914 0.147 0.000 2.588 86 V HA 0.694 4.815 4.120 0.003 0.000 0.304 86 V C 0.765 176.879 176.094 0.033 0.000 1.042 86 V CA 1.005 63.320 62.300 0.025 0.000 0.877 86 V CB 1.051 32.757 31.823 -0.195 0.000 0.996 86 V HN 1.625 nan 8.190 nan 0.000 0.425 87 S N 4.445 120.173 115.700 0.047 0.000 4.116 87 S HA -0.354 4.118 4.470 0.003 0.000 0.623 87 S C 1.424 176.105 174.600 0.136 0.000 1.933 87 S CA 2.087 60.352 58.200 0.108 0.000 4.224 87 S CB -1.503 61.773 63.200 0.127 0.000 0.208 87 S HN 1.239 nan 8.310 nan 0.000 0.527 88 M N 1.278 120.962 119.600 0.140 0.000 2.144 88 M HA -0.097 4.385 4.480 0.003 0.000 0.260 88 M C 1.918 178.339 176.300 0.203 0.000 1.067 88 M CA 2.674 58.086 55.300 0.186 0.000 1.095 88 M CB -1.061 31.631 32.600 0.153 0.000 1.365 88 M HN 0.676 nan 8.290 nan 0.000 0.406 89 G N -0.544 108.342 108.800 0.144 0.000 2.422 89 G HA2 -0.156 3.806 3.960 0.003 0.000 0.218 89 G HA3 -0.156 3.806 3.960 0.003 0.000 0.218 89 G C 1.483 176.447 174.900 0.107 0.000 1.146 89 G CA 0.921 46.102 45.100 0.135 0.000 0.769 89 G HN 0.646 nan 8.290 nan 0.000 0.547 90 A N 0.228 123.106 122.820 0.097 0.000 1.930 90 A HA 0.110 4.432 4.320 0.003 0.000 0.217 90 A C 2.133 179.768 177.584 0.085 0.000 1.175 90 A CA 1.463 53.530 52.037 0.049 0.000 0.627 90 A CB -0.483 18.531 19.000 0.024 0.000 0.815 90 A HN 0.367 nan 8.150 nan 0.000 0.443 91 F N 0.706 120.663 119.950 0.012 0.000 2.113 91 F HA -0.110 4.419 4.527 0.003 0.000 0.297 91 F C 1.926 177.751 175.800 0.041 0.000 1.103 91 F CA 1.340 59.361 58.000 0.035 0.000 1.248 91 F CB -0.357 38.684 39.000 0.067 0.000 0.999 91 F HN 0.175 nan 8.300 nan 0.000 0.475 92 I N 0.238 120.803 120.570 -0.008 0.000 2.163 92 I HA -0.345 3.827 4.170 0.003 0.000 0.243 92 I C 2.692 178.743 176.117 -0.110 0.000 1.085 92 I CA 1.358 62.608 61.300 -0.083 0.000 1.347 92 I CB -0.983 37.058 38.000 0.069 0.000 1.044 92 I HN 0.218 nan 8.210 nan 0.000 0.408 93 A N 0.090 122.872 122.820 -0.064 0.000 1.908 93 A HA -0.292 4.030 4.320 0.003 0.000 0.218 93 A C 2.238 179.727 177.584 -0.160 0.000 1.181 93 A CA 1.821 53.804 52.037 -0.091 0.000 0.627 93 A CB -0.664 18.290 19.000 -0.076 0.000 0.818 93 A HN 0.482 nan 8.150 nan 0.000 0.445 94 Q N -0.756 118.903 119.800 -0.234 0.000 2.020 94 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 94 Q C 2.059 177.902 176.000 -0.263 0.000 0.982 94 Q CA 1.575 57.142 55.803 -0.393 0.000 0.838 94 Q CB -0.157 28.202 28.738 -0.633 0.000 0.899 94 Q HN 0.593 nan 8.270 nan 0.000 0.423 95 E N 0.479 120.521 120.200 -0.263 0.000 2.150 95 E HA -0.159 4.193 4.350 0.003 0.000 0.193 95 E C 2.012 178.546 176.600 -0.110 0.000 0.985 95 E CA 0.559 56.850 56.400 -0.182 0.000 0.814 95 E CB -0.195 29.284 29.700 -0.369 0.000 0.752 95 E HN 0.222 nan 8.360 nan 0.000 0.466 96 L N 0.572 121.725 121.223 -0.116 0.000 2.046 96 L HA -0.123 4.219 4.340 0.003 0.000 0.208 96 L C 2.274 179.105 176.870 -0.064 0.000 1.077 96 L CA 1.613 56.407 54.840 -0.076 0.000 0.747 96 L CB -0.398 41.618 42.059 -0.071 0.000 0.896 96 L HN 0.054 nan 8.230 nan 0.000 0.432 97 M N -1.960 117.593 119.600 -0.079 0.000 2.213 97 M HA -0.189 4.293 4.480 0.003 0.000 0.263 97 M C 2.078 178.363 176.300 -0.025 0.000 1.062 97 M CA 1.329 56.594 55.300 -0.059 0.000 1.105 97 M CB -0.406 32.145 32.600 -0.081 0.000 1.385 97 M HN 0.171 nan 8.290 nan 0.000 0.417 98 V N 0.087 119.998 119.914 -0.006 0.000 2.295 98 V HA -0.202 3.920 4.120 0.003 0.000 0.246 98 V C 2.325 178.427 176.094 0.014 0.000 1.049 98 V CA 2.034 64.358 62.300 0.039 0.000 1.024 98 V CB -0.653 31.221 31.823 0.085 0.000 0.648 98 V HN 0.521 nan 8.190 nan 0.000 0.447 99 V N -2.389 117.523 119.914 -0.003 0.000 2.992 99 V HA 0.490 4.611 4.120 0.003 0.000 0.250 99 V C 1.163 177.250 176.094 -0.011 0.000 1.090 99 V CA 0.990 63.287 62.300 -0.005 0.000 1.101 99 V CB 0.122 31.941 31.823 -0.007 0.000 0.743 99 V HN 0.389 nan 8.190 nan 0.000 0.468 100 A N 0.980 123.787 122.820 -0.020 0.000 3.355 100 A HA 0.642 4.964 4.320 0.003 0.000 0.290 100 A C -1.327 176.240 177.584 -0.029 0.000 0.973 100 A CA -0.664 51.358 52.037 -0.025 0.000 0.933 100 A CB 0.188 19.168 19.000 -0.033 0.000 1.138 100 A HN 0.379 nan 8.150 nan 0.000 0.490 101 P HA -0.205 nan 4.420 nan 0.000 0.220 101 P C 1.209 178.495 177.300 -0.024 0.000 1.148 101 P CA 1.349 64.437 63.100 -0.021 0.000 0.803 101 P CB 0.201 31.896 31.700 -0.010 0.000 0.782 102 E N 0.778 120.963 120.200 -0.024 0.000 2.333 102 E HA -0.130 4.222 4.350 0.003 0.000 0.198 102 E C 1.740 178.317 176.600 -0.038 0.000 1.007 102 E CA 0.807 57.191 56.400 -0.027 0.000 0.845 102 E CB -1.097 28.588 29.700 -0.024 0.000 0.766 102 E HN 0.334 nan 8.360 nan 0.000 0.507 103 L N 0.725 121.920 121.223 -0.047 0.000 2.509 103 L HA 0.141 4.483 4.340 0.003 0.000 0.222 103 L C 0.398 177.227 176.870 -0.068 0.000 1.123 103 L CA 0.069 54.870 54.840 -0.064 0.000 0.856 103 L CB 0.457 42.471 42.059 -0.075 0.000 0.985 103 L HN -0.114 nan 8.230 nan 0.000 0.456 104 V N -0.581 119.302 119.914 -0.052 0.000 2.482 104 V HA 0.124 4.246 4.120 0.003 0.000 0.295 104 V C 0.883 176.965 176.094 -0.020 0.000 1.026 104 V CA -0.095 62.178 62.300 -0.045 0.000 0.856 104 V CB 1.776 33.572 31.823 -0.044 0.000 1.001 104 V HN 0.197 nan 8.190 nan 0.000 0.424 105 S N 2.995 118.687 115.700 -0.012 0.000 2.406 105 S HA 0.123 4.594 4.470 0.003 0.000 0.224 105 S C 0.689 175.322 174.600 0.055 0.000 1.030 105 S CA 0.597 58.802 58.200 0.009 0.000 0.958 105 S CB 0.105 63.304 63.200 -0.003 0.000 0.811 105 S HN 1.212 nan 8.310 nan 0.000 0.489 106 S N -0.695 115.070 115.700 0.108 0.000 2.595 106 S HA 0.786 5.258 4.470 0.003 0.000 0.270 106 S C -1.124 173.655 174.600 0.297 0.000 1.145 106 S CA -0.575 57.762 58.200 0.228 0.000 0.825 106 S CB 1.062 64.436 63.200 0.290 0.000 1.107 106 S HN 1.295 nan 8.310 nan 0.000 0.461 107 A N 0.457 123.459 122.820 0.304 0.000 2.594 107 A HA 0.818 5.140 4.320 0.003 0.000 0.295 107 A C -1.474 176.067 177.584 -0.072 0.000 1.071 107 A CA -0.802 51.324 52.037 0.149 0.000 0.685 107 A CB 1.657 20.656 19.000 -0.001 0.000 1.285 107 A HN 1.346 nan 8.150 nan 0.000 0.405 108 V N 1.833 121.659 119.914 -0.146 0.000 2.417 108 V HA 0.492 4.614 4.120 0.003 0.000 0.291 108 V C -0.623 175.343 176.094 -0.213 0.000 1.024 108 V CA -0.257 61.834 62.300 -0.348 0.000 0.861 108 V CB 1.266 32.892 31.823 -0.329 0.000 0.985 108 V HN 0.677 nan 8.190 nan 0.000 0.436 109 L N 5.999 127.085 121.223 -0.228 0.000 2.316 109 L HA 0.585 4.927 4.340 0.003 0.000 0.280 109 L C -0.301 176.468 176.870 -0.169 0.000 1.006 109 L CA -0.193 54.553 54.840 -0.157 0.000 0.836 109 L CB 1.408 43.378 42.059 -0.149 0.000 1.221 109 L HN 0.503 nan 8.230 nan 0.000 0.418 110 M N 2.803 122.321 119.600 -0.137 0.000 2.363 110 M HA 0.498 4.980 4.480 0.003 0.000 0.343 110 M C 0.798 176.966 176.300 -0.219 0.000 1.165 110 M CA -0.476 54.685 55.300 -0.230 0.000 1.046 110 M CB 1.745 34.294 32.600 -0.084 0.000 1.648 110 M HN 0.728 nan 8.290 nan 0.000 0.452 111 A N 1.570 124.151 122.820 -0.398 0.000 2.519 111 A HA -0.133 4.189 4.320 0.003 0.000 0.297 111 A C 0.115 177.694 177.584 -0.008 0.000 1.472 111 A CA 1.252 53.183 52.037 -0.175 0.000 0.739 111 A CB -1.958 17.037 19.000 -0.009 0.000 1.096 111 A HN 0.893 nan 8.150 nan 0.000 0.414 112 T N -0.240 114.294 114.554 -0.033 0.000 2.883 112 T HA 0.878 5.230 4.350 0.003 0.000 0.284 112 T C -0.403 174.295 174.700 -0.003 0.000 1.041 112 T CA 0.130 62.237 62.100 0.011 0.000 1.007 112 T CB 0.738 69.609 68.868 0.005 0.000 1.220 112 T HN 1.569 nan 8.240 nan 0.000 0.552 113 R N -0.257 120.259 120.500 0.027 0.000 2.712 113 R HA 0.492 4.834 4.340 0.003 0.000 0.272 113 R C -0.119 176.253 176.300 0.120 0.000 1.032 113 R CA -0.594 55.504 56.100 -0.004 0.000 0.874 113 R CB 0.797 31.046 30.300 -0.085 0.000 1.256 113 R HN 0.808 nan 8.270 nan 0.000 0.468 114 G N 0.291 109.161 108.800 0.116 0.000 3.441 114 G HA2 0.250 4.212 3.960 0.003 0.000 0.263 114 G HA3 0.250 4.212 3.960 0.003 0.000 0.263 114 G C -0.065 174.855 174.900 0.033 0.000 1.014 114 G CA -0.143 45.097 45.100 0.233 0.000 0.833 114 G HN 0.757 nan 8.290 nan 0.000 0.514 115 R N -1.010 119.462 120.500 -0.047 0.000 2.728 115 R HA 0.496 4.838 4.340 0.003 0.000 0.274 115 R C -1.809 174.420 176.300 -0.119 0.000 1.032 115 R CA -0.987 55.061 56.100 -0.087 0.000 0.866 115 R CB 0.457 30.714 30.300 -0.072 0.000 1.263 115 R HN -0.053 nan 8.270 nan 0.000 0.475 116 L N 2.337 123.490 121.223 -0.116 0.000 2.275 116 L HA 0.334 4.676 4.340 0.003 0.000 0.288 116 L C -0.030 176.788 176.870 -0.087 0.000 1.046 116 L CA -0.924 53.848 54.840 -0.113 0.000 0.805 116 L CB 1.214 43.207 42.059 -0.110 0.000 1.193 116 L HN 0.754 nan 8.230 nan 0.000 0.426 117 D N 2.114 122.463 120.400 -0.085 0.000 2.380 117 D HA -0.008 4.634 4.640 0.003 0.000 0.254 117 D C 1.029 177.282 176.300 -0.078 0.000 1.288 117 D CA -0.471 53.502 54.000 -0.045 0.000 1.008 117 D CB 0.701 41.528 40.800 0.045 0.000 1.099 117 D HN 0.333 nan 8.370 nan 0.000 0.537 118 R N -0.132 120.325 120.500 -0.072 0.000 2.070 118 R HA -0.093 4.249 4.340 0.003 0.000 0.233 118 R C 2.143 178.345 176.300 -0.163 0.000 1.137 118 R CA 2.356 58.401 56.100 -0.092 0.000 0.945 118 R CB -1.095 29.149 30.300 -0.093 0.000 0.845 118 R HN 0.541 nan 8.270 nan 0.000 0.430 119 A N 0.416 123.080 122.820 -0.260 0.000 1.883 119 A HA -0.185 4.136 4.320 0.003 0.000 0.217 119 A C 2.192 179.243 177.584 -0.888 0.000 1.186 119 A CA 1.928 53.630 52.037 -0.558 0.000 0.624 119 A CB -0.511 18.174 19.000 -0.526 0.000 0.822 119 A HN 0.267 nan 8.150 nan 0.000 0.444 120 R N -0.935 119.242 120.500 -0.538 0.000 2.148 120 R HA -0.035 4.307 4.340 0.003 0.000 0.227 120 R C 2.229 178.440 176.300 -0.148 0.000 1.103 120 R CA 1.452 57.343 56.100 -0.349 0.000 0.983 120 R CB -0.669 29.531 30.300 -0.167 0.000 0.874 120 R HN 0.673 nan 8.270 nan 0.000 0.451 121 Q N -0.809 118.927 119.800 -0.107 0.000 2.119 121 Q HA -0.059 4.283 4.340 0.003 0.000 0.201 121 Q C 1.574 177.600 176.000 0.043 0.000 0.972 121 Q CA 1.380 57.167 55.803 -0.027 0.000 0.847 121 Q CB -0.331 28.400 28.738 -0.012 0.000 0.903 121 Q HN 0.309 nan 8.270 nan 0.000 0.433 122 F N -0.687 119.192 119.950 -0.118 0.000 2.146 122 F HA -0.125 4.404 4.527 0.003 0.000 0.298 122 F C 1.356 177.250 175.800 0.156 0.000 1.096 122 F CA 0.949 58.941 58.000 -0.014 0.000 1.275 122 F CB -0.167 38.803 39.000 -0.051 0.000 1.008 122 F HN 0.094 nan 8.300 nan 0.000 0.480 123 F N 0.335 120.324 119.950 0.065 0.000 2.171 123 F HA -0.172 4.357 4.527 0.003 0.000 0.300 123 F C 2.367 178.110 175.800 -0.095 0.000 1.090 123 F CA 1.271 59.254 58.000 -0.028 0.000 1.293 123 F CB -1.872 37.129 39.000 0.003 0.000 1.013 123 F HN 0.077 nan 8.300 nan 0.000 0.486 124 N N 0.441 119.208 118.700 0.112 0.000 2.084 124 N HA -0.219 4.523 4.740 0.003 0.000 0.190 124 N C 1.994 177.478 175.510 -0.043 0.000 1.030 124 N CA 1.378 54.434 53.050 0.011 0.000 0.849 124 N CB -0.118 38.361 38.487 -0.014 0.000 1.012 124 N HN 0.195 nan 8.380 nan 0.000 0.423 125 K N 0.066 120.417 120.400 -0.082 0.000 2.063 125 K HA -0.130 4.192 4.320 0.003 0.000 0.208 125 K C 1.893 178.387 176.600 -0.176 0.000 1.048 125 K CA 1.319 57.525 56.287 -0.135 0.000 0.928 125 K CB -0.244 32.152 32.500 -0.173 0.000 0.713 125 K HN 0.256 nan 8.250 nan 0.000 0.442 126 A N 1.516 124.186 122.820 -0.250 0.000 1.908 126 A HA -0.187 4.135 4.320 0.003 0.000 0.218 126 A C 1.979 179.508 177.584 -0.092 0.000 1.181 126 A CA 1.655 53.568 52.037 -0.208 0.000 0.627 126 A CB -0.482 18.389 19.000 -0.215 0.000 0.818 126 A HN 0.389 nan 8.150 nan 0.000 0.445 127 E N -0.281 119.884 120.200 -0.058 0.000 2.077 127 E HA -0.133 4.219 4.350 0.003 0.000 0.193 127 E C 2.398 179.000 176.600 0.003 0.000 0.989 127 E CA 1.149 57.535 56.400 -0.023 0.000 0.800 127 E CB -0.431 29.254 29.700 -0.025 0.000 0.746 127 E HN 0.574 nan 8.360 nan 0.000 0.452 128 A N 1.361 124.170 122.820 -0.018 0.000 1.902 128 A HA -0.231 4.090 4.320 0.003 0.000 0.217 128 A C 2.101 179.709 177.584 0.040 0.000 1.181 128 A CA 1.727 53.767 52.037 0.005 0.000 0.623 128 A CB -0.493 18.490 19.000 -0.029 0.000 0.818 128 A HN 0.267 nan 8.150 nan 0.000 0.443 129 E N -0.631 119.564 120.200 -0.008 0.000 2.051 129 E HA -0.212 4.140 4.350 0.003 0.000 0.192 129 E C 1.938 178.540 176.600 0.003 0.000 0.991 129 E CA 1.367 57.759 56.400 -0.014 0.000 0.799 129 E CB -0.203 29.462 29.700 -0.058 0.000 0.748 129 E HN 0.465 nan 8.360 nan 0.000 0.449 130 L N 0.327 121.555 121.223 0.007 0.000 2.012 130 L HA -0.221 4.121 4.340 0.003 0.000 0.210 130 L C 2.256 179.143 176.870 0.028 0.000 1.073 130 L CA 1.974 56.820 54.840 0.009 0.000 0.748 130 L CB -0.822 41.248 42.059 0.018 0.000 0.891 130 L HN 0.262 nan 8.230 nan 0.000 0.431 131 Y N 0.400 120.679 120.300 -0.035 0.000 2.133 131 Y HA -0.243 4.309 4.550 0.003 0.000 0.287 131 Y C 2.207 178.091 175.900 -0.028 0.000 1.134 131 Y CA 2.119 60.202 58.100 -0.028 0.000 1.133 131 Y CB -0.293 38.151 38.460 -0.028 0.000 0.987 131 Y HN 0.316 nan 8.280 nan 0.000 0.502 132 D N -0.771 119.705 120.400 0.127 0.000 2.310 132 D HA -0.141 4.501 4.640 0.003 0.000 0.212 132 D C 2.349 178.617 176.300 -0.053 0.000 0.965 132 D CA 1.317 55.351 54.000 0.057 0.000 0.879 132 D CB -0.410 40.441 40.800 0.085 0.000 0.921 132 D HN 0.465 nan 8.370 nan 0.000 0.510 133 S N -0.625 115.037 115.700 -0.064 0.000 2.436 133 S HA 0.087 4.559 4.470 0.003 0.000 0.228 133 S C 1.923 176.459 174.600 -0.107 0.000 1.014 133 S CA 1.291 59.448 58.200 -0.072 0.000 0.950 133 S CB 0.031 63.199 63.200 -0.054 0.000 0.784 133 S HN 0.310 nan 8.310 nan 0.000 0.504 134 G N 0.158 108.854 108.800 -0.174 0.000 2.205 134 G HA2 -0.252 3.710 3.960 0.003 0.000 0.261 134 G HA3 -0.252 3.710 3.960 0.003 0.000 0.261 134 G C 0.148 174.969 174.900 -0.133 0.000 0.980 134 G CA 0.159 45.148 45.100 -0.186 0.000 0.632 134 G HN 0.775 nan 8.290 nan 0.000 0.533 135 V N 1.480 121.332 119.914 -0.103 0.000 2.572 135 V HA 0.341 4.463 4.120 0.003 0.000 0.291 135 V C 0.694 176.745 176.094 -0.071 0.000 1.039 135 V CA 0.495 62.748 62.300 -0.079 0.000 1.055 135 V CB 1.441 33.222 31.823 -0.070 0.000 0.969 135 V HN 0.471 nan 8.190 nan 0.000 0.482 136 Q N 4.228 123.993 119.800 -0.059 0.000 2.307 136 Q HA 0.508 4.850 4.340 0.003 0.000 0.262 136 Q C -0.839 175.142 176.000 -0.032 0.000 0.961 136 Q CA -0.563 55.217 55.803 -0.038 0.000 0.882 136 Q CB 1.956 30.676 28.738 -0.031 0.000 1.264 136 Q HN 0.613 nan 8.270 nan 0.000 0.446 137 L N 4.648 125.866 121.223 -0.008 0.000 2.455 137 L HA 0.192 4.534 4.340 0.003 0.000 0.272 137 L C -1.908 174.981 176.870 0.031 0.000 1.174 137 L CA -1.746 53.097 54.840 0.005 0.000 0.869 137 L CB -0.201 41.919 42.059 0.102 0.000 1.130 137 L HN 0.322 nan 8.230 nan 0.000 0.474 138 P HA 0.028 nan 4.420 nan 0.000 0.267 138 P C -1.923 175.441 177.300 0.106 0.000 1.200 138 P CA -1.065 62.064 63.100 0.047 0.000 0.772 138 P CB 0.023 31.741 31.700 0.031 0.000 0.855 139 P HA -0.146 nan 4.420 nan 0.000 0.218 139 P C 0.995 178.361 177.300 0.110 0.000 1.149 139 P CA 1.688 64.842 63.100 0.090 0.000 0.817 139 P CB -0.197 31.545 31.700 0.070 0.000 0.785 140 T N -1.207 113.414 114.554 0.112 0.000 2.812 140 T HA -0.139 4.213 4.350 0.003 0.000 0.264 140 T C 1.739 176.508 174.700 0.116 0.000 1.042 140 T CA 0.860 63.023 62.100 0.105 0.000 1.140 140 T CB -1.144 67.777 68.868 0.088 0.000 0.870 140 T HN 0.027 nan 8.240 nan 0.000 0.445 141 Y N 2.245 122.563 120.300 0.030 0.000 2.114 141 Y HA -0.249 4.303 4.550 0.004 0.000 0.282 141 Y C 2.331 178.244 175.900 0.022 0.000 1.165 141 Y CA 1.845 59.958 58.100 0.022 0.000 1.148 141 Y CB -0.346 38.121 38.460 0.010 0.000 0.972 141 Y HN 0.118 nan 8.280 nan 0.000 0.504 142 D N -0.253 120.263 120.400 0.194 0.000 2.097 142 D HA -0.193 4.449 4.640 0.003 0.000 0.195 142 D C 2.225 178.532 176.300 0.011 0.000 0.989 142 D CA 1.537 55.598 54.000 0.101 0.000 0.827 142 D CB -0.468 40.395 40.800 0.105 0.000 0.966 142 D HN 0.447 nan 8.370 nan 0.000 0.456 143 A N 0.451 123.313 122.820 0.070 0.000 1.902 143 A HA -0.181 4.141 4.320 0.003 0.000 0.217 143 A C 2.305 179.980 177.584 0.151 0.000 1.181 143 A CA 1.821 53.956 52.037 0.163 0.000 0.623 143 A CB -0.637 18.505 19.000 0.235 0.000 0.818 143 A HN 0.254 nan 8.150 nan 0.000 0.443 144 R N -0.433 120.082 120.500 0.025 0.000 2.081 144 R HA -0.093 4.249 4.340 0.003 0.000 0.235 144 R C 2.307 178.556 176.300 -0.085 0.000 1.131 144 R CA 1.487 57.568 56.100 -0.031 0.000 0.960 144 R CB -0.422 29.805 30.300 -0.122 0.000 0.856 144 R HN 0.433 nan 8.270 nan 0.000 0.436 145 A N 1.020 123.718 122.820 -0.204 0.000 1.902 145 A HA -0.200 4.121 4.320 0.003 0.000 0.217 145 A C 2.201 179.719 177.584 -0.109 0.000 1.181 145 A CA 1.548 53.465 52.037 -0.200 0.000 0.623 145 A CB -0.612 18.240 19.000 -0.246 0.000 0.818 145 A HN 0.420 nan 8.150 nan 0.000 0.443 146 R N -0.873 119.566 120.500 -0.102 0.000 2.105 146 R HA -0.139 4.203 4.340 0.003 0.000 0.239 146 R C 2.044 178.374 176.300 0.050 0.000 1.135 146 R CA 1.711 57.714 56.100 -0.161 0.000 0.967 146 R CB -0.381 29.642 30.300 -0.462 0.000 0.861 146 R HN 0.464 nan 8.270 nan 0.000 0.442 147 L N 0.776 122.160 121.223 0.269 0.000 2.027 147 L HA -0.093 4.249 4.340 0.003 0.000 0.206 147 L C 2.053 179.078 176.870 0.258 0.000 1.074 147 L CA 1.557 56.661 54.840 0.441 0.000 0.745 147 L CB -0.335 41.899 42.059 0.291 0.000 0.898 147 L HN 0.220 nan 8.230 nan 0.000 0.433 148 L N -0.651 120.630 121.223 0.096 0.000 2.079 148 L HA -0.227 4.114 4.340 0.003 0.000 0.210 148 L C 2.367 179.239 176.870 0.003 0.000 1.081 148 L CA 1.524 56.384 54.840 0.034 0.000 0.752 148 L CB -0.475 41.568 42.059 -0.027 0.000 0.896 148 L HN 0.401 nan 8.230 nan 0.000 0.433 149 E N -0.675 119.502 120.200 -0.038 0.000 2.371 149 E HA -0.069 4.283 4.350 0.003 0.000 0.194 149 E C 1.305 177.837 176.600 -0.114 0.000 1.012 149 E CA 0.359 56.700 56.400 -0.098 0.000 0.860 149 E CB 0.222 29.832 29.700 -0.150 0.000 0.811 149 E HN 0.486 nan 8.360 nan 0.000 0.502 150 N N -0.726 117.887 118.700 -0.145 0.000 2.210 150 N HA 0.103 4.845 4.740 0.003 0.000 0.203 150 N C -0.460 174.614 175.510 -0.727 0.000 1.175 150 N CA 0.230 53.028 53.050 -0.420 0.000 0.894 150 N CB 0.840 38.950 38.487 -0.628 0.000 1.041 150 N HN -0.047 nan 8.380 nan 0.000 0.506 151 F N 0.977 120.828 119.950 -0.165 0.000 2.556 151 F HA 0.340 4.868 4.527 0.003 0.000 0.327 151 F C 0.999 176.724 175.800 -0.125 0.000 1.059 151 F CA -1.099 56.764 58.000 -0.229 0.000 0.953 151 F CB 1.124 39.931 39.000 -0.322 0.000 1.227 151 F HN -0.231 nan 8.300 nan 0.000 0.478 152 S N 1.165 116.912 115.700 0.078 0.000 2.600 152 S HA 0.283 4.755 4.470 0.003 0.000 0.265 152 S C 1.153 175.792 174.600 0.065 0.000 1.325 152 S CA -0.788 57.443 58.200 0.051 0.000 1.002 152 S CB 0.996 64.217 63.200 0.037 0.000 0.921 152 S HN 0.561 nan 8.310 nan 0.000 0.554 153 R N 1.384 121.915 120.500 0.052 0.000 2.096 153 R HA -0.051 4.291 4.340 0.003 0.000 0.235 153 R C 2.160 178.485 176.300 0.043 0.000 1.127 153 R CA 1.787 57.914 56.100 0.045 0.000 0.968 153 R CB -1.195 29.129 30.300 0.039 0.000 0.861 153 R HN 0.885 nan 8.270 nan 0.000 0.440 154 K N 0.194 120.621 120.400 0.045 0.000 2.057 154 K HA -0.104 4.218 4.320 0.003 0.000 0.207 154 K C 1.728 178.359 176.600 0.051 0.000 1.049 154 K CA 1.797 58.110 56.287 0.043 0.000 0.931 154 K CB -0.004 32.522 32.500 0.044 0.000 0.714 154 K HN 0.056 nan 8.250 nan 0.000 0.440 155 T N 1.739 116.333 114.554 0.068 0.000 2.737 155 T HA -0.071 4.281 4.350 0.003 0.000 0.265 155 T C 1.735 176.460 174.700 0.042 0.000 1.038 155 T CA 1.281 63.428 62.100 0.079 0.000 1.144 155 T CB -0.113 68.811 68.868 0.094 0.000 0.866 155 T HN 0.168 nan 8.240 nan 0.000 0.434 156 L N 1.268 122.513 121.223 0.038 0.000 2.191 156 L HA -0.077 4.264 4.340 0.003 0.000 0.212 156 L C 1.999 178.877 176.870 0.015 0.000 1.103 156 L CA 0.850 55.703 54.840 0.022 0.000 0.769 156 L CB -0.526 41.554 42.059 0.035 0.000 0.908 156 L HN 0.217 nan 8.230 nan 0.000 0.438 157 N N -0.702 118.010 118.700 0.020 0.000 2.461 157 N HA -0.048 4.693 4.740 0.003 0.000 0.188 157 N C 0.145 175.660 175.510 0.009 0.000 1.134 157 N CA 0.460 53.518 53.050 0.014 0.000 0.878 157 N CB -0.111 38.387 38.487 0.017 0.000 0.972 157 N HN 0.205 nan 8.380 nan 0.000 0.456 158 D N 0.701 121.107 120.400 0.010 0.000 2.454 158 D HA 0.112 4.753 4.640 0.003 0.000 0.225 158 D C 0.187 176.480 176.300 -0.012 0.000 1.081 158 D CA -0.402 53.600 54.000 0.003 0.000 0.864 158 D CB 0.806 41.614 40.800 0.014 0.000 1.040 158 D HN -0.167 nan 8.370 nan 0.000 0.517 159 D N 2.572 122.962 120.400 -0.018 0.000 2.149 159 D HA -0.131 4.511 4.640 0.003 0.000 0.198 159 D C 2.017 178.289 176.300 -0.047 0.000 0.990 159 D CA 0.842 54.825 54.000 -0.029 0.000 0.839 159 D CB 0.378 41.163 40.800 -0.025 0.000 0.948 159 D HN 0.281 nan 8.370 nan 0.000 0.460 160 V N 1.340 121.224 119.914 -0.050 0.000 2.307 160 V HA -0.202 3.920 4.120 0.003 0.000 0.245 160 V C 2.552 178.579 176.094 -0.111 0.000 1.045 160 V CA 1.716 63.972 62.300 -0.073 0.000 1.024 160 V CB -0.791 30.993 31.823 -0.066 0.000 0.651 160 V HN 0.178 nan 8.190 nan 0.000 0.449 161 A N -0.182 122.583 122.820 -0.092 0.000 1.908 161 A HA -0.177 4.144 4.320 0.003 0.000 0.218 161 A C 2.415 179.932 177.584 -0.112 0.000 1.181 161 A CA 2.129 54.089 52.037 -0.127 0.000 0.627 161 A CB -0.774 18.230 19.000 0.006 0.000 0.818 161 A HN 0.316 nan 8.150 nan 0.000 0.445 162 V N -0.016 119.869 119.914 -0.048 0.000 2.287 162 V HA -0.247 3.874 4.120 0.003 0.000 0.248 162 V C 2.837 178.846 176.094 -0.141 0.000 1.053 162 V CA 2.157 64.415 62.300 -0.070 0.000 1.027 162 V CB -1.489 30.298 31.823 -0.061 0.000 0.646 162 V HN 0.635 nan 8.190 nan 0.000 0.447 163 G N -0.523 108.197 108.800 -0.133 0.000 2.440 163 G HA2 -0.282 3.680 3.960 0.003 0.000 0.218 163 G HA3 -0.282 3.680 3.960 0.003 0.000 0.218 163 G C 1.250 176.027 174.900 -0.206 0.000 1.154 163 G CA 1.140 46.153 45.100 -0.145 0.000 0.767 163 G HN 0.517 nan 8.290 nan 0.000 0.552 164 D N 0.162 120.394 120.400 -0.280 0.000 2.097 164 D HA -0.086 4.556 4.640 0.003 0.000 0.195 164 D C 2.171 178.200 176.300 -0.451 0.000 0.989 164 D CA 0.712 54.480 54.000 -0.387 0.000 0.827 164 D CB -0.372 40.101 40.800 -0.545 0.000 0.966 164 D HN 0.619 nan 8.370 nan 0.000 0.456 165 W N 0.915 121.977 121.300 -0.397 0.000 2.381 165 W HA -0.049 4.612 4.660 0.001 0.000 0.301 165 W C 2.288 178.250 176.519 -0.929 0.000 1.205 165 W CA -0.213 56.761 57.345 -0.619 0.000 1.285 165 W CB -0.198 28.684 29.460 -0.963 0.000 1.133 165 W HN -0.085 nan 8.180 nan 0.000 0.521 166 I N 0.528 120.730 120.570 -0.612 0.000 2.208 166 I HA -0.280 3.892 4.170 0.003 0.000 0.245 166 I C 2.461 178.413 176.117 -0.274 0.000 1.097 166 I CA 1.801 62.731 61.300 -0.616 0.000 1.363 166 I CB -1.799 36.034 38.000 -0.278 0.000 1.051 166 I HN -0.004 nan 8.210 nan 0.000 0.413 167 A N 0.127 122.840 122.820 -0.178 0.000 1.898 167 A HA -0.223 4.099 4.320 0.003 0.000 0.216 167 A C 2.418 180.017 177.584 0.026 0.000 1.181 167 A CA 1.480 53.481 52.037 -0.059 0.000 0.620 167 A CB -0.597 18.360 19.000 -0.072 0.000 0.819 167 A HN 0.373 nan 8.150 nan 0.000 0.442 168 M N -1.344 118.275 119.600 0.031 0.000 2.202 168 M HA -0.119 4.362 4.480 0.003 0.000 0.262 168 M C 1.510 178.095 176.300 0.474 0.000 1.063 168 M CA 1.500 56.955 55.300 0.257 0.000 1.097 168 M CB -0.231 32.559 32.600 0.317 0.000 1.382 168 M HN 0.417 nan 8.290 nan 0.000 0.413 169 F N 0.090 120.185 119.950 0.241 0.000 2.161 169 F HA -0.189 4.340 4.527 0.003 0.000 0.300 169 F C 2.676 178.581 175.800 0.175 0.000 1.089 169 F CA 1.318 59.443 58.000 0.210 0.000 1.282 169 F CB -1.633 37.452 39.000 0.142 0.000 1.010 169 F HN 0.183 nan 8.300 nan 0.000 0.485 170 S N 0.027 115.919 115.700 0.319 0.000 2.383 170 S HA -0.214 4.258 4.470 0.003 0.000 0.229 170 S C 1.921 176.602 174.600 0.135 0.000 1.030 170 S CA 1.417 59.726 58.200 0.182 0.000 1.002 170 S CB -0.443 62.824 63.200 0.112 0.000 0.829 170 S HN 0.385 nan 8.310 nan 0.000 0.467 171 M N -1.165 118.523 119.600 0.146 0.000 2.541 171 M HA 0.107 4.588 4.480 0.003 0.000 0.252 171 M C -0.319 175.909 176.300 -0.120 0.000 1.125 171 M CA 0.633 55.930 55.300 -0.004 0.000 1.091 171 M CB 0.030 32.602 32.600 -0.047 0.000 1.420 171 M HN 0.269 nan 8.290 nan 0.000 0.486 172 W N 1.854 123.215 121.300 0.102 0.000 1.759 172 W HA 0.351 5.013 4.660 0.003 0.000 0.291 172 W C -2.395 174.147 176.519 0.039 0.000 0.855 172 W CA -1.889 55.494 57.345 0.063 0.000 2.167 172 W CB -0.094 29.395 29.460 0.049 0.000 2.351 172 W HN -0.131 nan 8.180 nan 0.000 0.423 173 P HA 0.091 nan 4.420 nan 0.000 0.269 173 P C -0.066 177.292 177.300 0.097 0.000 1.209 173 P CA 0.357 63.527 63.100 0.117 0.000 0.776 173 P CB 1.608 33.354 31.700 0.077 0.000 0.876 174 I N 2.040 122.641 120.570 0.051 0.000 2.388 174 I HA 0.267 4.439 4.170 0.003 0.000 0.281 174 I C 0.884 177.025 176.117 0.039 0.000 1.046 174 I CA -0.879 60.443 61.300 0.036 0.000 1.187 174 I CB 0.396 38.390 38.000 -0.010 0.000 1.351 174 I HN 0.383 nan 8.210 nan 0.000 0.472 175 K N 3.491 123.923 120.400 0.052 0.000 2.350 175 K HA 0.132 4.454 4.320 0.003 0.000 0.279 175 K C 0.309 176.952 176.600 0.072 0.000 1.027 175 K CA 0.026 56.348 56.287 0.058 0.000 0.969 175 K CB 0.810 33.345 32.500 0.058 0.000 0.954 175 K HN 0.505 nan 8.250 nan 0.000 0.474 176 S N 3.035 118.791 115.700 0.093 0.000 2.422 176 S HA 0.148 4.620 4.470 0.003 0.000 0.283 176 S C -0.588 174.132 174.600 0.199 0.000 1.163 176 S CA -0.484 57.809 58.200 0.155 0.000 1.054 176 S CB -0.131 63.174 63.200 0.176 0.000 0.967 176 S HN 0.687 nan 8.310 nan 0.000 0.499 177 T N 3.238 117.894 114.554 0.169 0.000 2.901 177 T HA 0.569 4.921 4.350 0.003 0.000 0.293 177 T C -2.454 172.295 174.700 0.082 0.000 1.084 177 T CA -1.792 60.396 62.100 0.147 0.000 1.008 177 T CB 1.241 70.165 68.868 0.092 0.000 1.170 177 T HN 0.162 nan 8.240 nan 0.000 0.509 178 P HA 0.018 nan 4.420 nan 0.000 0.216 178 P C 1.799 179.082 177.300 -0.028 0.000 1.150 178 P CA 1.424 64.537 63.100 0.023 0.000 0.837 178 P CB -0.388 31.365 31.700 0.089 0.000 0.786 179 G N -0.102 108.745 108.800 0.079 0.000 2.418 179 G HA2 -0.245 3.717 3.960 0.003 0.000 0.217 179 G HA3 -0.245 3.717 3.960 0.003 0.000 0.217 179 G C 1.467 176.439 174.900 0.119 0.000 1.158 179 G CA 0.511 45.727 45.100 0.193 0.000 0.771 179 G HN 0.227 nan 8.290 nan 0.000 0.545 180 L N 0.514 121.747 121.223 0.017 0.000 2.093 180 L HA 0.102 4.443 4.340 0.003 0.000 0.208 180 L C 2.727 179.509 176.870 -0.148 0.000 1.085 180 L CA 1.894 56.718 54.840 -0.027 0.000 0.755 180 L CB -0.383 41.664 42.059 -0.021 0.000 0.904 180 L HN 0.201 nan 8.230 nan 0.000 0.435 181 R N -0.862 119.426 120.500 -0.354 0.000 2.081 181 R HA -0.179 4.163 4.340 0.003 0.000 0.235 181 R C 2.443 178.538 176.300 -0.342 0.000 1.131 181 R CA 2.093 57.869 56.100 -0.540 0.000 0.960 181 R CB -1.577 28.030 30.300 -1.155 0.000 0.856 181 R HN 0.569 nan 8.270 nan 0.000 0.436 182 C N 0.560 119.666 119.300 -0.324 0.000 2.435 182 C HA 0.016 4.478 4.460 0.003 0.000 0.279 182 C C 2.346 177.119 174.990 -0.363 0.000 1.321 182 C CA 0.793 59.523 59.018 -0.481 0.000 1.752 182 C CB -0.842 26.358 27.740 -0.900 0.000 1.959 182 C HN 0.584 nan 8.230 nan 0.000 0.500 183 Q N -0.405 119.348 119.800 -0.078 0.000 2.291 183 Q HA -0.156 4.185 4.340 0.003 0.000 0.205 183 Q C 1.984 177.992 176.000 0.013 0.000 0.970 183 Q CA 0.980 56.837 55.803 0.092 0.000 0.876 183 Q CB -0.218 28.614 28.738 0.157 0.000 0.935 183 Q HN 0.600 nan 8.270 nan 0.000 0.455 184 L N 1.073 122.258 121.223 -0.062 0.000 2.191 184 L HA -0.166 4.176 4.340 0.003 0.000 0.212 184 L C 1.071 177.903 176.870 -0.063 0.000 1.103 184 L CA 1.745 56.547 54.840 -0.063 0.000 0.769 184 L CB -0.068 41.933 42.059 -0.097 0.000 0.908 184 L HN 0.091 nan 8.230 nan 0.000 0.438 185 D N -1.765 118.584 120.400 -0.085 0.000 2.340 185 D HA 0.046 4.687 4.640 0.003 0.000 0.220 185 D C 0.537 176.833 176.300 -0.006 0.000 1.039 185 D CA 0.295 54.255 54.000 -0.067 0.000 0.866 185 D CB -0.210 40.529 40.800 -0.100 0.000 0.913 185 D HN 0.296 nan 8.370 nan 0.000 0.523 186 C N 2.258 121.585 119.300 0.046 0.000 2.615 186 C HA 0.717 5.179 4.460 0.003 0.000 0.503 186 C C 0.842 175.936 174.990 0.173 0.000 1.039 186 C CA -0.559 58.568 59.018 0.182 0.000 1.226 186 C CB -1.937 25.957 27.740 0.257 0.000 1.447 186 C HN 0.228 nan 8.230 nan 0.000 0.572 187 A N 2.582 125.398 122.820 -0.007 0.000 2.610 187 A HA 0.847 5.169 4.320 0.003 0.000 0.291 187 A C -3.049 174.185 177.584 -0.583 0.000 1.086 187 A CA -1.188 50.554 52.037 -0.490 0.000 0.677 187 A CB 0.856 19.700 19.000 -0.260 0.000 1.278 187 A HN 0.238 nan 8.150 nan 0.000 0.414 188 P HA 0.155 nan 4.420 nan 0.000 0.264 188 P C -0.210 177.003 177.300 -0.144 0.000 1.193 188 P CA 0.412 63.298 63.100 -0.357 0.000 0.763 188 P CB 0.573 32.090 31.700 -0.305 0.000 0.810 189 Q N 0.510 120.294 119.800 -0.027 0.000 2.281 189 Q HA 0.125 4.466 4.340 0.003 0.000 0.215 189 Q C 0.711 176.702 176.000 -0.016 0.000 0.867 189 Q CA 0.686 56.477 55.803 -0.020 0.000 0.940 189 Q CB 0.503 29.246 28.738 0.009 0.000 1.111 189 Q HN 0.612 nan 8.270 nan 0.000 0.513 190 T N -2.421 112.127 114.554 -0.011 0.000 2.754 190 T HA 0.328 4.680 4.350 0.003 0.000 0.296 190 T C -0.604 174.076 174.700 -0.033 0.000 1.205 190 T CA -0.918 61.171 62.100 -0.019 0.000 1.009 190 T CB 1.239 70.101 68.868 -0.009 0.000 1.368 190 T HN -0.144 nan 8.240 nan 0.000 0.509 191 N N 0.550 119.221 118.700 -0.048 0.000 2.401 191 N HA 0.243 4.985 4.740 0.003 0.000 0.255 191 N C 0.738 176.177 175.510 -0.119 0.000 1.110 191 N CA -0.533 52.473 53.050 -0.073 0.000 0.949 191 N CB 0.510 38.959 38.487 -0.064 0.000 1.110 191 N HN 0.447 nan 8.380 nan 0.000 0.490 192 R N 3.452 123.841 120.500 -0.185 0.000 2.312 192 R HA 0.172 4.513 4.340 0.003 0.000 0.205 192 R C 1.490 177.338 176.300 -0.753 0.000 0.904 192 R CA -0.061 55.787 56.100 -0.420 0.000 1.052 192 R CB -0.257 29.822 30.300 -0.368 0.000 1.014 192 R HN 0.611 nan 8.270 nan 0.000 0.503 193 L N 1.094 122.064 121.223 -0.422 0.000 2.043 193 L HA -0.171 4.171 4.340 0.003 0.000 0.212 193 L C -0.601 176.150 176.870 -0.198 0.000 1.075 193 L CA 1.823 56.500 54.840 -0.272 0.000 0.752 193 L CB -1.619 40.389 42.059 -0.086 0.000 0.891 193 L HN 0.074 nan 8.230 nan 0.000 0.432 194 P HA -0.170 nan 4.420 nan 0.000 0.215 194 P C 1.492 178.742 177.300 -0.082 0.000 1.153 194 P CA 1.738 64.784 63.100 -0.089 0.000 0.853 194 P CB -0.017 31.639 31.700 -0.073 0.000 0.788 195 A N -1.448 121.279 122.820 -0.155 0.000 1.972 195 A HA -0.212 4.110 4.320 0.003 0.000 0.219 195 A C 1.666 179.292 177.584 0.070 0.000 1.169 195 A CA 1.432 53.424 52.037 -0.076 0.000 0.635 195 A CB -1.745 17.186 19.000 -0.115 0.000 0.810 195 A HN 0.149 nan 8.150 nan 0.000 0.446 196 Y N -0.162 120.142 120.300 0.005 0.000 2.516 196 Y HA 0.032 4.584 4.550 0.003 0.000 0.291 196 Y C 2.220 178.120 175.900 0.001 0.000 1.131 196 Y CA 0.396 58.496 58.100 0.001 0.000 1.281 196 Y CB -0.579 37.885 38.460 0.005 0.000 1.013 196 Y HN 0.327 nan 8.280 nan 0.000 0.554 197 R N 0.175 120.755 120.500 0.133 0.000 2.241 197 R HA -0.117 4.224 4.340 0.003 0.000 0.224 197 R C 1.072 177.409 176.300 0.062 0.000 1.101 197 R CA 1.313 57.459 56.100 0.078 0.000 0.995 197 R CB -0.443 29.882 30.300 0.042 0.000 0.870 197 R HN 0.486 nan 8.270 nan 0.000 0.463 198 N N 0.175 118.916 118.700 0.068 0.000 2.336 198 N HA 0.098 4.840 4.740 0.003 0.000 0.189 198 N C -0.278 175.261 175.510 0.048 0.000 1.113 198 N CA -0.061 53.018 53.050 0.049 0.000 0.858 198 N CB 0.385 38.896 38.487 0.040 0.000 0.970 198 N HN 0.076 nan 8.380 nan 0.000 0.471 199 I N 1.254 121.860 120.570 0.061 0.000 2.436 199 I HA 0.052 4.224 4.170 0.003 0.000 0.289 199 I C 1.200 177.333 176.117 0.026 0.000 1.083 199 I CA -0.417 60.904 61.300 0.035 0.000 1.372 199 I CB 1.157 39.166 38.000 0.015 0.000 1.408 199 I HN 0.131 nan 8.210 nan 0.000 0.516 200 A N 5.778 128.610 122.820 0.020 0.000 1.970 200 A HA 0.239 4.561 4.320 0.003 0.000 0.216 200 A C 1.498 179.097 177.584 0.024 0.000 1.170 200 A CA 0.646 52.696 52.037 0.021 0.000 0.645 200 A CB -0.143 18.866 19.000 0.015 0.000 0.816 200 A HN 0.747 nan 8.150 nan 0.000 0.447 201 A N 1.238 124.071 122.820 0.022 0.000 2.520 201 A HA 0.460 4.782 4.320 0.003 0.000 0.235 201 A C -2.219 175.403 177.584 0.064 0.000 1.065 201 A CA -0.900 51.159 52.037 0.037 0.000 0.764 201 A CB -0.414 18.605 19.000 0.031 0.000 1.002 201 A HN 0.316 nan 8.150 nan 0.000 0.502 202 P HA 0.320 nan 4.420 nan 0.000 0.271 202 P C -0.828 176.649 177.300 0.295 0.000 1.216 202 P CA 0.093 63.299 63.100 0.176 0.000 0.771 202 P CB 0.855 32.645 31.700 0.149 0.000 0.864 203 V N 3.989 124.021 119.914 0.197 0.000 2.808 203 V HA 0.308 4.430 4.120 0.003 0.000 0.308 203 V C -0.355 175.481 176.094 -0.430 0.000 1.099 203 V CA -0.783 61.479 62.300 -0.063 0.000 0.920 203 V CB 2.267 34.035 31.823 -0.092 0.000 1.014 203 V HN 0.379 nan 8.190 nan 0.000 0.425 204 L N 5.585 126.199 121.223 -1.015 0.000 2.305 204 L HA 0.730 5.072 4.340 0.003 0.000 0.284 204 L C -0.629 175.925 176.870 -0.527 0.000 1.013 204 L CA 0.026 54.312 54.840 -0.923 0.000 0.819 204 L CB 1.626 42.805 42.059 -1.468 0.000 1.227 204 L HN 0.454 nan 8.230 nan 0.000 0.417 205 V N 6.847 126.573 119.914 -0.313 0.000 2.394 205 V HA 0.449 4.571 4.120 0.003 0.000 0.282 205 V C 0.211 176.135 176.094 -0.283 0.000 1.031 205 V CA -0.355 61.826 62.300 -0.199 0.000 0.881 205 V CB 1.357 33.178 31.823 -0.003 0.000 0.982 205 V HN 0.602 nan 8.190 nan 0.000 0.451 206 I N 4.096 124.470 120.570 -0.327 0.000 2.378 206 I HA 0.599 4.771 4.170 0.003 0.000 0.291 206 I C 0.718 176.529 176.117 -0.511 0.000 0.992 206 I CA -0.249 60.783 61.300 -0.448 0.000 1.154 206 I CB 1.805 39.593 38.000 -0.353 0.000 1.315 206 I HN 0.709 nan 8.210 nan 0.000 0.448 207 G N 5.438 113.970 108.800 -0.447 0.000 2.400 207 G HA2 0.669 4.631 3.960 0.003 0.000 0.333 207 G HA3 0.669 4.631 3.960 0.003 0.000 0.333 207 G C -1.140 173.659 174.900 -0.167 0.000 1.143 207 G CA -0.284 44.692 45.100 -0.206 0.000 0.914 207 G HN 0.278 nan 8.290 nan 0.000 0.480 208 F N 1.262 121.265 119.950 0.089 0.000 2.411 208 F HA 0.503 5.031 4.527 0.003 0.000 0.352 208 F C 1.256 177.107 175.800 0.085 0.000 1.123 208 F CA -1.219 56.818 58.000 0.063 0.000 1.044 208 F CB 1.734 40.762 39.000 0.047 0.000 1.135 208 F HN 0.574 nan 8.300 nan 0.000 0.461 209 A N 1.592 124.566 122.820 0.256 0.000 1.933 209 A HA -0.152 4.170 4.320 0.003 0.000 0.218 209 A C 1.458 179.135 177.584 0.154 0.000 1.175 209 A CA 1.799 53.943 52.037 0.179 0.000 0.628 209 A CB -0.408 18.673 19.000 0.136 0.000 0.814 209 A HN 0.661 nan 8.150 nan 0.000 0.444 210 D N -0.024 120.462 120.400 0.144 0.000 2.340 210 D HA 0.088 4.730 4.640 0.003 0.000 0.217 210 D C -0.231 176.141 176.300 0.119 0.000 1.081 210 D CA -0.082 53.983 54.000 0.109 0.000 0.842 210 D CB -0.026 40.818 40.800 0.073 0.000 0.934 210 D HN 0.297 nan 8.370 nan 0.000 0.511 211 D N 0.757 121.264 120.400 0.178 0.000 2.401 211 D HA -0.031 4.611 4.640 0.003 0.000 0.254 211 D C 1.423 177.810 176.300 0.144 0.000 1.192 211 D CA -0.016 54.101 54.000 0.195 0.000 0.885 211 D CB 1.311 42.304 40.800 0.322 0.000 1.147 211 D HN -0.023 nan 8.370 nan 0.000 0.478 212 V N 1.982 121.954 119.914 0.096 0.000 3.644 212 V HA 0.024 4.146 4.120 0.003 0.000 0.267 212 V C 1.790 177.957 176.094 0.122 0.000 1.277 212 V CA 0.089 62.459 62.300 0.117 0.000 1.096 212 V CB 0.092 31.977 31.823 0.105 0.000 0.828 212 V HN 0.375 nan 8.190 nan 0.000 0.446 213 V N 1.801 121.694 119.914 -0.034 0.000 2.346 213 V HA 0.010 4.132 4.120 0.003 0.000 0.244 213 V C 1.462 177.512 176.094 -0.074 0.000 1.037 213 V CA 2.076 64.279 62.300 -0.161 0.000 1.029 213 V CB -0.498 30.886 31.823 -0.732 0.000 0.663 213 V HN 0.813 nan 8.190 nan 0.000 0.454 214 T N -0.787 113.760 114.554 -0.013 0.000 3.141 214 T HA 0.399 4.750 4.350 0.003 0.000 0.377 214 T C -2.743 172.007 174.700 0.083 0.000 1.258 214 T CA -1.870 60.265 62.100 0.058 0.000 1.263 214 T CB 1.395 70.340 68.868 0.128 0.000 1.066 214 T HN 0.151 nan 8.240 nan 0.000 0.546 215 P HA 0.173 nan 4.420 nan 0.000 0.269 215 P C -1.866 175.475 177.300 0.068 0.000 1.209 215 P CA -1.154 62.017 63.100 0.118 0.000 0.776 215 P CB 0.852 32.678 31.700 0.210 0.000 0.876 216 P HA -0.175 nan 4.420 nan 0.000 0.220 216 P C 1.620 178.937 177.300 0.028 0.000 1.148 216 P CA 1.500 64.681 63.100 0.136 0.000 0.803 216 P CB -0.551 31.286 31.700 0.228 0.000 0.782 217 Y N 0.215 120.482 120.300 -0.055 0.000 2.256 217 Y HA -0.122 4.430 4.550 0.003 0.000 0.288 217 Y C 2.095 177.921 175.900 -0.123 0.000 1.155 217 Y CA 0.876 58.900 58.100 -0.128 0.000 1.203 217 Y CB -1.859 36.550 38.460 -0.084 0.000 0.980 217 Y HN -0.213 nan 8.280 nan 0.000 0.530 218 L N 0.627 121.389 121.223 -0.769 0.000 2.141 218 L HA -0.043 4.298 4.340 0.003 0.000 0.209 218 L C 2.801 179.513 176.870 -0.263 0.000 1.094 218 L CA 1.107 55.590 54.840 -0.595 0.000 0.763 218 L CB -1.064 40.681 42.059 -0.522 0.000 0.908 218 L HN 0.506 nan 8.230 nan 0.000 0.437 219 G N -0.404 108.293 108.800 -0.173 0.000 2.402 219 G HA2 -0.250 3.712 3.960 0.003 0.000 0.216 219 G HA3 -0.250 3.712 3.960 0.003 0.000 0.216 219 G C 1.767 176.585 174.900 -0.136 0.000 1.162 219 G CA 0.351 45.418 45.100 -0.055 0.000 0.777 219 G HN 0.209 nan 8.290 nan 0.000 0.539 220 R N 0.342 120.577 120.500 -0.442 0.000 2.120 220 R HA -0.043 4.299 4.340 0.003 0.000 0.234 220 R C 2.473 178.634 176.300 -0.231 0.000 1.123 220 R CA 1.343 57.077 56.100 -0.610 0.000 0.975 220 R CB -0.161 29.648 30.300 -0.819 0.000 0.866 220 R HN 0.479 nan 8.270 nan 0.000 0.446 221 E N -0.526 119.576 120.200 -0.162 0.000 2.110 221 E HA -0.171 4.181 4.350 0.003 0.000 0.193 221 E C 1.933 178.526 176.600 -0.012 0.000 0.988 221 E CA 1.466 57.823 56.400 -0.072 0.000 0.804 221 E CB 0.090 29.744 29.700 -0.078 0.000 0.745 221 E HN 0.144 nan 8.360 nan 0.000 0.458 222 V N 1.363 121.279 119.914 0.004 0.000 2.295 222 V HA -0.273 3.849 4.120 0.003 0.000 0.246 222 V C 2.352 178.471 176.094 0.042 0.000 1.049 222 V CA 1.876 64.222 62.300 0.077 0.000 1.024 222 V CB -0.749 31.107 31.823 0.055 0.000 0.648 222 V HN 0.319 nan 8.190 nan 0.000 0.447 223 A N -0.208 122.621 122.820 0.016 0.000 1.933 223 A HA -0.256 4.066 4.320 0.003 0.000 0.218 223 A C 1.971 179.569 177.584 0.023 0.000 1.175 223 A CA 2.057 54.110 52.037 0.027 0.000 0.628 223 A CB -0.600 18.451 19.000 0.085 0.000 0.814 223 A HN 0.542 nan 8.150 nan 0.000 0.444 224 D N -0.102 120.301 120.400 0.007 0.000 2.144 224 D HA 0.009 4.651 4.640 0.003 0.000 0.200 224 D C 2.215 178.532 176.300 0.028 0.000 0.978 224 D CA 1.373 55.379 54.000 0.009 0.000 0.833 224 D CB -0.337 40.457 40.800 -0.010 0.000 0.961 224 D HN 0.420 nan 8.370 nan 0.000 0.470 225 A N 0.548 123.397 122.820 0.049 0.000 1.898 225 A HA -0.031 4.291 4.320 0.003 0.000 0.216 225 A C 1.242 178.875 177.584 0.081 0.000 1.181 225 A CA 0.411 52.493 52.037 0.075 0.000 0.620 225 A CB -0.589 18.487 19.000 0.128 0.000 0.819 225 A HN 0.195 nan 8.150 nan 0.000 0.442 226 L N 1.084 122.351 121.223 0.073 0.000 2.418 226 L HA 0.114 4.456 4.340 0.003 0.000 0.274 226 L C -1.226 175.668 176.870 0.040 0.000 1.135 226 L CA -1.410 53.461 54.840 0.052 0.000 0.870 226 L CB 0.617 42.685 42.059 0.015 0.000 1.154 226 L HN 0.199 nan 8.230 nan 0.000 0.462 227 P HA -0.119 nan 4.420 nan 0.000 0.218 227 P C 0.335 177.655 177.300 0.033 0.000 1.149 227 P CA 1.234 64.354 63.100 0.033 0.000 0.817 227 P CB 0.266 31.984 31.700 0.031 0.000 0.785 228 N N -0.334 118.388 118.700 0.036 0.000 2.338 228 N HA 0.161 4.903 4.740 0.003 0.000 0.251 228 N C 0.646 176.187 175.510 0.053 0.000 1.199 228 N CA 0.061 53.139 53.050 0.047 0.000 0.879 228 N CB 0.887 39.404 38.487 0.051 0.000 1.159 228 N HN 0.073 nan 8.380 nan 0.000 0.514 229 G N 0.852 109.670 108.800 0.031 0.000 2.389 229 G HA2 0.569 4.531 3.960 0.003 0.000 0.317 229 G HA3 0.569 4.531 3.960 0.003 0.000 0.317 229 G C -0.061 174.848 174.900 0.016 0.000 1.137 229 G CA -0.502 44.601 45.100 0.006 0.000 0.870 229 G HN 0.281 nan 8.290 nan 0.000 0.496 230 R N 0.029 120.522 120.500 -0.012 0.000 2.795 230 R HA 0.636 4.978 4.340 0.003 0.000 0.275 230 R C -1.865 174.442 176.300 0.011 0.000 0.981 230 R CA -1.078 55.032 56.100 0.016 0.000 0.917 230 R CB 1.673 31.984 30.300 0.019 0.000 1.202 230 R HN 0.455 nan 8.270 nan 0.000 0.469 231 Y N 2.232 122.488 120.300 -0.074 0.000 2.360 231 Y HA 0.613 5.164 4.550 0.002 0.000 0.337 231 Y C -1.531 174.327 175.900 -0.071 0.000 1.039 231 Y CA -1.239 56.811 58.100 -0.083 0.000 1.109 231 Y CB 1.717 40.144 38.460 -0.054 0.000 1.201 231 Y HN 0.674 nan 8.280 nan 0.000 0.458 232 L N 5.700 126.393 121.223 -0.883 0.000 2.408 232 L HA 0.532 4.874 4.340 0.003 0.000 0.268 232 L C -1.460 174.847 176.870 -0.938 0.000 0.986 232 L CA -0.453 53.983 54.840 -0.673 0.000 0.820 232 L CB 2.196 44.045 42.059 -0.351 0.000 1.303 232 L HN 0.763 nan 8.230 nan 0.000 0.411 233 Q N 4.110 123.605 119.800 -0.509 0.000 2.337 233 Q HA 0.592 4.934 4.340 0.003 0.000 0.266 233 Q C -1.513 174.458 176.000 -0.050 0.000 1.023 233 Q CA -0.743 54.915 55.803 -0.242 0.000 0.829 233 Q CB 1.620 30.381 28.738 0.038 0.000 1.306 233 Q HN 0.640 nan 8.270 nan 0.000 0.449 234 I N 6.283 126.890 120.570 0.062 0.000 2.321 234 I HA 0.360 4.532 4.170 0.003 0.000 0.291 234 I C -2.116 174.078 176.117 0.130 0.000 0.998 234 I CA -2.393 58.981 61.300 0.124 0.000 1.227 234 I CB 0.789 38.934 38.000 0.243 0.000 1.368 234 I HN 0.572 nan 8.210 nan 0.000 0.466 235 P HA 0.108 nan 4.420 nan 0.000 0.274 235 P C -0.371 176.969 177.300 0.066 0.000 1.237 235 P CA 0.028 63.175 63.100 0.077 0.000 0.793 235 P CB 0.597 32.331 31.700 0.057 0.000 0.977 236 D N -1.868 118.568 120.400 0.061 0.000 2.708 236 D HA -0.155 4.487 4.640 0.003 0.000 0.236 236 D C -0.252 176.060 176.300 0.020 0.000 1.146 236 D CA 1.359 55.386 54.000 0.044 0.000 0.662 236 D CB -1.536 39.287 40.800 0.039 0.000 1.059 236 D HN 0.610 nan 8.370 nan 0.000 0.428 237 A N -0.097 122.735 122.820 0.020 0.000 2.381 237 A HA 0.722 5.044 4.320 0.003 0.000 0.299 237 A C 0.700 178.250 177.584 -0.057 0.000 1.049 237 A CA 0.073 52.058 52.037 -0.086 0.000 0.715 237 A CB 1.938 20.858 19.000 -0.133 0.000 1.222 237 A HN 0.185 nan 8.150 nan 0.000 0.428 238 G N -0.388 108.311 108.800 -0.168 0.000 2.543 238 G HA2 0.355 4.317 3.960 0.003 0.000 0.267 238 G HA3 0.355 4.317 3.960 0.003 0.000 0.267 238 G C 0.722 175.553 174.900 -0.115 0.000 1.406 238 G CA 0.181 45.215 45.100 -0.110 0.000 1.048 238 G HN 0.956 nan 8.290 nan 0.000 0.548 239 H N -0.831 118.144 119.070 -0.158 0.000 2.422 239 H HA 0.044 4.601 4.556 0.003 0.000 0.298 239 H C 1.829 177.086 175.328 -0.119 0.000 1.098 239 H CA 1.231 57.268 56.048 -0.019 0.000 1.315 239 H CB -0.127 29.589 29.762 -0.077 0.000 1.382 239 H HN 0.083 nan 8.280 nan 0.000 0.523 240 L N 0.425 121.316 121.223 -0.554 0.000 2.888 240 L HA 0.195 4.537 4.340 0.003 0.000 0.237 240 L C 2.029 178.331 176.870 -0.947 0.000 1.288 240 L CA 0.210 54.565 54.840 -0.808 0.000 1.110 240 L CB -0.027 41.393 42.059 -1.064 0.000 1.441 240 L HN 0.370 nan 8.230 nan 0.000 0.474 241 G N 1.053 109.129 108.800 -1.207 0.000 2.450 241 G HA2 -0.312 3.650 3.960 0.003 0.000 0.220 241 G HA3 -0.312 3.650 3.960 0.003 0.000 0.220 241 G C 1.291 175.701 174.900 -0.817 0.000 1.130 241 G CA 0.675 44.871 45.100 -1.507 0.000 0.760 241 G HN 0.612 nan 8.290 nan 0.000 0.557 242 F N -2.053 117.617 119.950 -0.466 0.000 2.502 242 F HA 0.388 4.917 4.527 0.004 0.000 0.298 242 F C 1.934 177.703 175.800 -0.052 0.000 1.111 242 F CA 0.026 58.011 58.000 -0.026 0.000 1.445 242 F CB -0.319 38.821 39.000 0.233 0.000 1.081 242 F HN 0.049 nan 8.300 nan 0.000 0.558 243 F N 0.853 120.205 119.950 -0.996 0.000 2.505 243 F HA 0.169 4.697 4.527 0.002 0.000 0.289 243 F C 2.461 177.997 175.800 -0.440 0.000 1.101 243 F CA 0.676 58.247 58.000 -0.715 0.000 1.446 243 F CB -0.052 38.399 39.000 -0.916 0.000 1.123 243 F HN 0.004 nan 8.300 nan 0.000 0.564 244 E N -0.193 119.860 120.200 -0.245 0.000 2.122 244 E HA -0.031 4.321 4.350 0.003 0.000 0.190 244 E C 0.400 176.961 176.600 -0.064 0.000 0.977 244 E CA 0.498 56.863 56.400 -0.058 0.000 0.820 244 E CB 0.321 29.899 29.700 -0.202 0.000 0.770 244 E HN 0.006 nan 8.360 nan 0.000 0.462 245 R N 0.687 121.087 120.500 -0.166 0.000 2.835 245 R HA 0.196 4.537 4.340 0.003 0.000 0.290 245 R C -2.119 174.137 176.300 -0.073 0.000 1.410 245 R CA -1.615 54.431 56.100 -0.091 0.000 1.590 245 R CB 0.828 31.089 30.300 -0.065 0.000 1.288 245 R HN 0.238 nan 8.270 nan 0.000 0.637 246 P HA -0.107 nan 4.420 nan 0.000 0.218 246 P C 0.470 177.797 177.300 0.045 0.000 1.149 246 P CA 1.108 64.171 63.100 -0.063 0.000 0.817 246 P CB 0.644 32.210 31.700 -0.223 0.000 0.785 247 E N 0.676 120.892 120.200 0.027 0.000 2.047 247 E HA -0.096 4.255 4.350 0.003 0.000 0.191 247 E C 2.368 179.002 176.600 0.057 0.000 0.987 247 E CA 1.619 58.049 56.400 0.049 0.000 0.799 247 E CB -1.240 28.481 29.700 0.036 0.000 0.752 247 E HN 0.180 nan 8.360 nan 0.000 0.449 248 A N 0.567 123.417 122.820 0.050 0.000 1.902 248 A HA -0.164 4.158 4.320 0.003 0.000 0.217 248 A C 2.492 180.127 177.584 0.084 0.000 1.181 248 A CA 1.493 53.564 52.037 0.057 0.000 0.623 248 A CB -0.779 18.252 19.000 0.051 0.000 0.818 248 A HN 0.152 nan 8.150 nan 0.000 0.443 249 V N 0.801 120.789 119.914 0.123 0.000 2.307 249 V HA -0.230 3.891 4.120 0.003 0.000 0.245 249 V C 2.304 178.504 176.094 0.176 0.000 1.045 249 V CA 2.147 64.559 62.300 0.187 0.000 1.024 249 V CB -0.936 31.060 31.823 0.288 0.000 0.651 249 V HN 0.544 nan 8.190 nan 0.000 0.449 250 N N 0.024 118.830 118.700 0.178 0.000 2.142 250 N HA -0.126 4.616 4.740 0.003 0.000 0.186 250 N C 1.921 177.471 175.510 0.066 0.000 1.023 250 N CA 1.864 55.018 53.050 0.174 0.000 0.852 250 N CB -0.682 37.906 38.487 0.169 0.000 0.998 250 N HN 0.430 nan 8.380 nan 0.000 0.424 251 T N 0.928 115.516 114.554 0.055 0.000 2.720 251 T HA -0.091 4.261 4.350 0.003 0.000 0.268 251 T C 1.936 176.650 174.700 0.023 0.000 1.037 251 T CA 1.485 63.602 62.100 0.028 0.000 1.144 251 T CB -0.356 68.530 68.868 0.031 0.000 0.864 251 T HN 0.345 nan 8.240 nan 0.000 0.444 252 A N 1.345 124.183 122.820 0.030 0.000 1.898 252 A HA -0.014 4.308 4.320 0.003 0.000 0.216 252 A C 2.366 179.950 177.584 0.001 0.000 1.181 252 A CA 1.388 53.430 52.037 0.008 0.000 0.620 252 A CB -0.632 18.361 19.000 -0.012 0.000 0.819 252 A HN 0.437 nan 8.150 nan 0.000 0.442 253 M N -0.710 118.900 119.600 0.015 0.000 2.117 253 M HA -0.106 4.376 4.480 0.003 0.000 0.262 253 M C 2.110 178.418 176.300 0.013 0.000 1.065 253 M CA 1.397 56.693 55.300 -0.007 0.000 1.114 253 M CB -0.546 32.169 32.600 0.192 0.000 1.361 253 M HN 0.370 nan 8.290 nan 0.000 0.408 254 L N -0.268 120.944 121.223 -0.019 0.000 2.109 254 L HA -0.168 4.174 4.340 0.003 0.000 0.207 254 L C 2.583 179.487 176.870 0.057 0.000 1.086 254 L CA 1.015 55.840 54.840 -0.026 0.000 0.760 254 L CB -0.639 41.346 42.059 -0.124 0.000 0.910 254 L HN 0.298 nan 8.230 nan 0.000 0.437 255 K N 0.399 120.824 120.400 0.041 0.000 2.032 255 K HA -0.263 4.059 4.320 0.003 0.000 0.209 255 K C 2.245 178.880 176.600 0.059 0.000 1.048 255 K CA 1.883 58.198 56.287 0.047 0.000 0.927 255 K CB -0.249 32.275 32.500 0.040 0.000 0.712 255 K HN 0.127 nan 8.250 nan 0.000 0.441 256 F N 0.733 120.616 119.950 -0.111 0.000 2.102 256 F HA -0.193 4.336 4.527 0.003 0.000 0.298 256 F C 1.701 177.440 175.800 -0.101 0.000 1.105 256 F CA 1.466 59.363 58.000 -0.170 0.000 1.239 256 F CB -0.409 38.395 39.000 -0.327 0.000 0.991 256 F HN -0.029 nan 8.300 nan 0.000 0.474 257 F N 0.832 120.709 119.950 -0.121 0.000 2.293 257 F HA -0.008 4.521 4.527 0.003 0.000 0.300 257 F C 2.569 178.297 175.800 -0.119 0.000 1.086 257 F CA 0.853 58.730 58.000 -0.205 0.000 1.375 257 F CB -1.513 37.461 39.000 -0.043 0.000 1.045 257 F HN 0.100 nan 8.300 nan 0.000 0.516 258 A N -1.637 121.258 122.820 0.125 0.000 2.121 258 A HA -0.079 4.243 4.320 0.003 0.000 0.218 258 A C 2.127 179.703 177.584 -0.015 0.000 1.154 258 A CA 1.805 53.887 52.037 0.076 0.000 0.679 258 A CB -0.563 18.477 19.000 0.067 0.000 0.795 258 A HN 0.248 nan 8.150 nan 0.000 0.458 259 S N -1.062 114.578 115.700 -0.100 0.000 2.603 259 S HA 0.234 4.706 4.470 0.003 0.000 0.232 259 S C 0.523 175.016 174.600 -0.179 0.000 1.016 259 S CA 0.181 58.309 58.200 -0.119 0.000 0.976 259 S CB 0.112 63.257 63.200 -0.092 0.000 0.921 259 S HN 0.548 nan 8.310 nan 0.000 0.516 260 V N 0.291 120.044 119.914 -0.269 0.000 3.185 260 V HA 0.538 4.660 4.120 0.003 0.000 0.305 260 V C 0.297 176.325 176.094 -0.110 0.000 1.090 260 V CA -0.809 61.332 62.300 -0.266 0.000 1.107 260 V CB 0.199 31.823 31.823 -0.331 0.000 1.061 260 V HN 0.248 nan 8.190 nan 0.000 0.480 261 K N 0.000 120.357 120.400 -0.072 0.000 2.780 261 K HA 0.000 4.322 4.320 0.003 0.000 0.191 261 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 261 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543