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 1dt5_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.708 176.600 0.179 0.000 1.382 1 E CA 0.000 56.478 56.400 0.130 0.000 0.976 1 E CB 0.000 29.779 29.700 0.132 0.000 0.812 2 V N -0.530 119.497 119.914 0.187 0.000 3.126 2 V HA 0.828 4.948 4.120 -0.001 0.000 0.314 2 V C 0.437 176.594 176.094 0.104 0.000 1.138 2 V CA -0.448 61.965 62.300 0.188 0.000 1.034 2 V CB 1.679 33.638 31.823 0.226 0.000 1.075 2 V HN 0.206 nan 8.190 nan 0.000 0.442 3 S N 0.437 116.173 115.700 0.061 0.000 2.593 3 S HA 0.198 4.667 4.470 -0.001 0.000 0.269 3 S C 0.872 175.490 174.600 0.029 0.000 1.334 3 S CA 0.697 58.914 58.200 0.029 0.000 1.015 3 S CB 1.183 64.390 63.200 0.012 0.000 0.912 3 S HN 1.032 nan 8.310 nan 0.000 0.541 4 Q N 0.867 120.676 119.800 0.016 0.000 2.170 4 Q HA -0.131 4.209 4.340 -0.001 0.000 0.203 4 Q C 1.535 177.567 176.000 0.053 0.000 0.976 4 Q CA 2.402 58.225 55.803 0.033 0.000 0.858 4 Q CB -0.701 28.030 28.738 -0.012 0.000 0.907 4 Q HN 0.984 nan 8.270 nan 0.000 0.433 5 D N -1.218 119.178 120.400 -0.007 0.000 2.117 5 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 5 D C 1.652 177.877 176.300 -0.126 0.000 0.987 5 D CA 1.081 55.053 54.000 -0.048 0.000 0.829 5 D CB -0.117 40.657 40.800 -0.042 0.000 0.961 5 D HN 0.333 nan 8.370 nan 0.000 0.460 6 L N -0.443 120.671 121.223 -0.182 0.000 2.156 6 L HA 0.062 4.401 4.340 -0.001 0.000 0.208 6 L C 1.831 178.330 176.870 -0.618 0.000 1.095 6 L CA 1.242 55.797 54.840 -0.475 0.000 0.770 6 L CB -0.818 40.947 42.059 -0.491 0.000 0.914 6 L HN 0.189 nan 8.230 nan 0.000 0.439 7 F N 0.184 119.921 119.950 -0.354 0.000 2.102 7 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 7 F C 2.233 177.924 175.800 -0.182 0.000 1.105 7 F CA 1.828 59.741 58.000 -0.146 0.000 1.239 7 F CB -0.302 38.702 39.000 0.006 0.000 0.991 7 F HN 0.199 nan 8.300 nan 0.000 0.474 8 N N 0.475 119.099 118.700 -0.125 0.000 2.142 8 N HA -0.164 4.576 4.740 -0.001 0.000 0.186 8 N C 1.825 177.092 175.510 -0.404 0.000 1.023 8 N CA 1.484 54.386 53.050 -0.247 0.000 0.852 8 N CB -0.551 37.878 38.487 -0.097 0.000 0.998 8 N HN 0.533 nan 8.380 nan 0.000 0.424 9 Q N -0.313 119.278 119.800 -0.349 0.000 2.050 9 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 9 Q C 1.699 177.495 176.000 -0.342 0.000 0.980 9 Q CA 1.041 56.625 55.803 -0.365 0.000 0.840 9 Q CB -0.209 28.425 28.738 -0.173 0.000 0.898 9 Q HN 0.271 nan 8.270 nan 0.000 0.424 10 F N 1.381 121.100 119.950 -0.386 0.000 2.069 10 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 10 F C 2.197 177.518 175.800 -0.798 0.000 1.113 10 F CA 1.373 59.188 58.000 -0.309 0.000 1.214 10 F CB -1.245 37.701 39.000 -0.090 0.000 0.978 10 F HN 0.169 nan 8.300 nan 0.000 0.474 11 N N 0.518 118.498 118.700 -1.201 0.000 2.104 11 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 11 N C 1.765 176.800 175.510 -0.791 0.000 1.024 11 N CA 1.105 53.330 53.050 -1.375 0.000 0.853 11 N CB -0.368 37.413 38.487 -1.175 0.000 1.008 11 N HN 0.215 nan 8.380 nan 0.000 0.424 12 L N -0.882 119.924 121.223 -0.696 0.000 2.109 12 L HA 0.127 4.466 4.340 -0.001 0.000 0.207 12 L C 1.323 177.822 176.870 -0.619 0.000 1.086 12 L CA 1.499 55.921 54.840 -0.697 0.000 0.760 12 L CB -0.603 40.972 42.059 -0.806 0.000 0.910 12 L HN 0.095 nan 8.230 nan 0.000 0.437 13 F N -0.415 119.379 119.950 -0.260 0.000 2.615 13 F HA 0.172 4.699 4.527 -0.001 0.000 0.297 13 F C 2.384 178.026 175.800 -0.264 0.000 1.124 13 F CA 0.523 58.455 58.000 -0.113 0.000 1.451 13 F CB -1.281 37.552 39.000 -0.278 0.000 1.103 13 F HN 0.155 nan 8.300 nan 0.000 0.569 14 A N 0.136 122.659 122.820 -0.495 0.000 1.877 14 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 14 A C 2.172 179.464 177.584 -0.486 0.000 1.186 14 A CA 1.633 53.111 52.037 -0.932 0.000 0.620 14 A CB -0.752 17.827 19.000 -0.702 0.000 0.822 14 A HN 0.416 nan 8.150 nan 0.000 0.443 15 Q N -1.857 117.705 119.800 -0.397 0.000 2.167 15 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 15 Q C 1.893 177.765 176.000 -0.212 0.000 0.970 15 Q CA 1.567 57.176 55.803 -0.323 0.000 0.855 15 Q CB -0.325 28.185 28.738 -0.380 0.000 0.911 15 Q HN 0.801 nan 8.270 nan 0.000 0.438 16 Y N 0.598 120.830 120.300 -0.112 0.000 2.224 16 Y HA -0.194 4.355 4.550 -0.001 0.000 0.289 16 Y C 2.627 178.543 175.900 0.027 0.000 1.146 16 Y CA 1.261 59.396 58.100 0.059 0.000 1.182 16 Y CB -0.097 38.447 38.460 0.141 0.000 0.983 16 Y HN 0.025 nan 8.280 nan 0.000 0.524 17 S N -0.490 115.268 115.700 0.097 0.000 2.368 17 S HA -0.182 4.288 4.470 -0.001 0.000 0.224 17 S C 2.346 176.994 174.600 0.081 0.000 1.029 17 S CA 0.917 59.143 58.200 0.045 0.000 0.988 17 S CB -0.601 62.599 63.200 0.000 0.000 0.838 17 S HN 0.513 nan 8.310 nan 0.000 0.462 18 A N 1.564 124.373 122.820 -0.018 0.000 1.902 18 A HA 0.069 4.389 4.320 -0.001 0.000 0.217 18 A C 2.306 179.969 177.584 0.131 0.000 1.181 18 A CA 1.708 53.753 52.037 0.014 0.000 0.623 18 A CB -1.016 17.895 19.000 -0.148 0.000 0.818 18 A HN 0.520 nan 8.150 nan 0.000 0.443 19 A N -0.377 122.512 122.820 0.115 0.000 2.070 19 A HA 0.232 4.551 4.320 -0.001 0.000 0.220 19 A C 2.290 180.057 177.584 0.305 0.000 1.159 19 A CA 1.647 53.791 52.037 0.178 0.000 0.656 19 A CB -0.731 18.370 19.000 0.169 0.000 0.800 19 A HN 1.054 nan 8.150 nan 0.000 0.453 20 A N -1.674 121.293 122.820 0.245 0.000 2.121 20 A HA 0.039 4.359 4.320 -0.001 0.000 0.218 20 A C 1.785 179.328 177.584 -0.069 0.000 1.154 20 A CA 0.992 53.069 52.037 0.065 0.000 0.679 20 A CB -0.678 18.175 19.000 -0.246 0.000 0.795 20 A HN 0.618 nan 8.150 nan 0.000 0.458 21 Y N -0.552 119.770 120.300 0.036 0.000 2.475 21 Y HA -0.017 4.532 4.550 -0.001 0.000 0.289 21 Y C 1.185 177.095 175.900 0.017 0.000 1.121 21 Y CA -0.290 57.820 58.100 0.017 0.000 1.257 21 Y CB -0.480 37.980 38.460 -0.001 0.000 1.026 21 Y HN 0.246 nan 8.280 nan 0.000 0.555 22 c N 1.395 120.087 118.600 0.154 0.000 2.627 22 c HA 0.223 4.793 4.570 -0.001 0.000 0.404 22 c C 2.265 176.385 174.090 0.051 0.000 1.340 22 c CA -0.376 56.005 56.329 0.087 0.000 1.758 22 c CB 0.107 42.653 42.510 0.059 0.000 2.501 22 c HN 0.763 nan 8.230 nan 0.000 0.588 23 G N 2.854 111.672 108.800 0.030 0.000 2.469 23 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.220 23 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.220 23 G C 1.660 176.539 174.900 -0.036 0.000 1.136 23 G CA 1.129 46.227 45.100 -0.003 0.000 0.759 23 G HN 0.884 nan 8.290 nan 0.000 0.562 24 K N 0.605 120.986 120.400 -0.032 0.000 2.113 24 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 24 K C 1.604 178.136 176.600 -0.113 0.000 1.047 24 K CA 1.576 57.823 56.287 -0.067 0.000 0.928 24 K CB -0.241 32.236 32.500 -0.039 0.000 0.716 24 K HN 0.204 nan 8.250 nan 0.000 0.446 25 N N 0.950 119.644 118.700 -0.010 0.000 2.521 25 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 25 N C -0.007 175.487 175.510 -0.026 0.000 1.146 25 N CA 0.715 53.824 53.050 0.098 0.000 0.893 25 N CB 0.028 38.653 38.487 0.231 0.000 0.975 25 N HN 0.497 nan 8.380 nan 0.000 0.451 26 N N -0.349 118.267 118.700 -0.140 0.000 2.294 26 N HA 0.054 4.794 4.740 -0.001 0.000 0.186 26 N C -0.664 174.693 175.510 -0.255 0.000 1.107 26 N CA 0.127 53.057 53.050 -0.201 0.000 0.884 26 N CB 0.724 39.123 38.487 -0.148 0.000 1.030 26 N HN -0.073 nan 8.380 nan 0.000 0.482 27 D N 0.568 120.803 120.400 -0.276 0.000 2.846 27 D HA 0.305 4.945 4.640 -0.001 0.000 0.279 27 D C -1.205 174.902 176.300 -0.321 0.000 1.222 27 D CA -0.011 53.833 54.000 -0.261 0.000 0.769 27 D CB 0.777 41.485 40.800 -0.154 0.000 1.299 27 D HN 0.155 nan 8.370 nan 0.000 0.537 28 A N 1.190 123.692 122.820 -0.530 0.000 2.355 28 A HA 0.801 5.120 4.320 -0.001 0.000 0.324 28 A C -2.527 174.792 177.584 -0.441 0.000 1.117 28 A CA -1.479 50.207 52.037 -0.584 0.000 0.785 28 A CB 0.991 19.340 19.000 -1.085 0.000 1.254 28 A HN -0.011 nan 8.150 nan 0.000 0.453 29 P HA 0.312 nan 4.420 nan 0.000 0.265 29 P C 0.052 177.317 177.300 -0.058 0.000 1.193 29 P CA 0.199 63.230 63.100 -0.115 0.000 0.765 29 P CB 0.599 32.261 31.700 -0.064 0.000 0.823 30 A N 3.171 126.005 122.820 0.023 0.000 2.561 30 A HA 0.392 4.712 4.320 -0.001 0.000 0.234 30 A C 1.655 179.307 177.584 0.113 0.000 1.055 30 A CA 0.826 52.936 52.037 0.122 0.000 0.756 30 A CB -1.184 17.890 19.000 0.124 0.000 0.986 30 A HN 0.905 nan 8.150 nan 0.000 0.505 31 G N 1.211 110.094 108.800 0.138 0.000 2.253 31 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.251 31 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.251 31 G C 0.668 175.627 174.900 0.098 0.000 0.998 31 G CA 0.704 45.863 45.100 0.098 0.000 0.621 31 G HN 1.195 nan 8.290 nan 0.000 0.524 32 T N 1.665 116.304 114.554 0.143 0.000 2.898 32 T HA 0.438 4.788 4.350 -0.001 0.000 0.301 32 T C 0.808 175.626 174.700 0.196 0.000 1.049 32 T CA 0.261 62.453 62.100 0.154 0.000 1.095 32 T CB 0.381 69.322 68.868 0.122 0.000 0.976 32 T HN 0.739 nan 8.240 nan 0.000 0.539 33 N N 1.779 120.534 118.700 0.092 0.000 2.529 33 N HA 0.284 5.023 4.740 -0.001 0.000 0.278 33 N C -0.650 174.834 175.510 -0.045 0.000 1.146 33 N CA -0.688 52.351 53.050 -0.019 0.000 0.980 33 N CB 0.649 39.112 38.487 -0.039 0.000 1.124 33 N HN 0.463 nan 8.380 nan 0.000 0.458 34 I N 1.738 122.115 120.570 -0.321 0.000 2.337 34 I HA 0.133 4.302 4.170 -0.001 0.000 0.291 34 I C 0.404 176.374 176.117 -0.246 0.000 1.046 34 I CA -0.275 60.746 61.300 -0.465 0.000 1.324 34 I CB 0.515 38.008 38.000 -0.845 0.000 1.409 34 I HN 0.708 nan 8.210 nan 0.000 0.494 35 T N 2.123 116.600 114.554 -0.129 0.000 2.887 35 T HA 0.707 5.057 4.350 -0.001 0.000 0.292 35 T C -0.758 173.896 174.700 -0.077 0.000 1.087 35 T CA -0.735 61.304 62.100 -0.103 0.000 1.009 35 T CB 1.928 70.759 68.868 -0.061 0.000 1.203 35 T HN 0.530 nan 8.240 nan 0.000 0.518 36 c N 1.905 120.460 118.600 -0.074 0.000 2.686 36 c HA 0.749 5.319 4.570 -0.001 0.000 0.318 36 c C 0.673 174.737 174.090 -0.044 0.000 1.160 36 c CA -0.864 55.434 56.329 -0.051 0.000 1.396 36 c CB 1.279 43.750 42.510 -0.066 0.000 1.924 36 c HN 1.192 nan 8.230 nan 0.000 0.471 37 T N -0.650 113.889 114.554 -0.026 0.000 2.898 37 T HA 0.480 4.829 4.350 -0.001 0.000 0.301 37 T C 1.225 175.909 174.700 -0.027 0.000 1.049 37 T CA 0.707 62.794 62.100 -0.023 0.000 1.095 37 T CB 0.760 69.621 68.868 -0.011 0.000 0.976 37 T HN 2.229 nan 8.240 nan 0.000 0.539 38 G N 1.662 110.448 108.800 -0.024 0.000 2.155 38 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.257 38 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.257 38 G C 0.415 175.296 174.900 -0.032 0.000 0.983 38 G CA 0.519 45.605 45.100 -0.022 0.000 0.676 38 G HN 1.623 nan 8.290 nan 0.000 0.528 39 N N -2.189 116.483 118.700 -0.045 0.000 2.754 39 N HA -0.110 4.629 4.740 -0.001 0.000 0.248 39 N C 1.365 176.826 175.510 -0.082 0.000 1.093 39 N CA 2.118 55.132 53.050 -0.060 0.000 0.699 39 N CB -1.208 37.252 38.487 -0.043 0.000 1.016 39 N HN 1.627 nan 8.380 nan 0.000 0.552 40 A N -0.687 122.079 122.820 -0.090 0.000 2.123 40 A HA 0.210 4.529 4.320 -0.001 0.000 0.214 40 A C 1.368 178.858 177.584 -0.157 0.000 1.152 40 A CA 1.068 53.035 52.037 -0.117 0.000 0.728 40 A CB -0.133 18.812 19.000 -0.093 0.000 0.814 40 A HN 1.182 nan 8.150 nan 0.000 0.464 41 c N -3.840 114.661 118.600 -0.164 0.000 3.327 41 c HA 0.482 5.051 4.570 -0.001 0.000 0.192 41 c C -1.712 172.240 174.090 -0.231 0.000 1.603 41 c CA -1.294 54.900 56.329 -0.226 0.000 1.222 41 c CB 0.231 42.597 42.510 -0.240 0.000 1.981 41 c HN 0.236 nan 8.230 nan 0.000 0.563 42 P HA -0.110 nan 4.420 nan 0.000 0.217 42 P C 1.581 178.761 177.300 -0.200 0.000 1.150 42 P CA 1.831 64.829 63.100 -0.170 0.000 0.832 42 P CB 0.282 31.903 31.700 -0.132 0.000 0.787 43 E N -0.163 119.887 120.200 -0.249 0.000 2.106 43 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 43 E C 2.161 178.565 176.600 -0.326 0.000 0.984 43 E CA 0.836 57.070 56.400 -0.277 0.000 0.806 43 E CB -0.898 28.605 29.700 -0.328 0.000 0.750 43 E HN 0.142 nan 8.360 nan 0.000 0.458 44 V N 1.606 121.263 119.914 -0.428 0.000 2.358 44 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 44 V C 2.165 178.076 176.094 -0.305 0.000 1.047 44 V CA 1.653 63.646 62.300 -0.510 0.000 1.035 44 V CB -0.455 30.944 31.823 -0.707 0.000 0.658 44 V HN 0.223 nan 8.190 nan 0.000 0.452 45 E N 0.266 120.317 120.200 -0.250 0.000 2.077 45 E HA -0.276 4.073 4.350 -0.001 0.000 0.193 45 E C 2.232 178.746 176.600 -0.143 0.000 0.989 45 E CA 1.365 57.658 56.400 -0.177 0.000 0.800 45 E CB -0.176 29.434 29.700 -0.150 0.000 0.746 45 E HN 0.530 nan 8.360 nan 0.000 0.452 46 K N 0.950 121.262 120.400 -0.147 0.000 2.280 46 K HA -0.057 4.262 4.320 -0.001 0.000 0.202 46 K C 0.375 176.908 176.600 -0.111 0.000 1.047 46 K CA 0.726 56.942 56.287 -0.119 0.000 0.942 46 K CB 0.099 32.528 32.500 -0.118 0.000 0.739 46 K HN 0.026 nan 8.250 nan 0.000 0.457 47 A N 1.309 124.053 122.820 -0.126 0.000 2.293 47 A HA 0.134 4.453 4.320 -0.001 0.000 0.302 47 A C -0.920 176.617 177.584 -0.079 0.000 1.119 47 A CA -0.544 51.435 52.037 -0.095 0.000 0.823 47 A CB 0.847 19.791 19.000 -0.093 0.000 1.097 47 A HN 0.354 nan 8.150 nan 0.000 0.491 48 D N 1.477 121.845 120.400 -0.053 0.000 2.489 48 D HA 0.376 5.016 4.640 -0.001 0.000 0.237 48 D C 0.109 176.383 176.300 -0.042 0.000 1.212 48 D CA 0.613 54.588 54.000 -0.042 0.000 1.058 48 D CB -0.236 40.554 40.800 -0.018 0.000 1.098 48 D HN 0.635 nan 8.370 nan 0.000 0.509 49 A N 3.235 126.009 122.820 -0.077 0.000 2.271 49 A HA 0.667 4.987 4.320 -0.001 0.000 0.317 49 A C 0.146 177.623 177.584 -0.177 0.000 1.245 49 A CA -0.605 51.379 52.037 -0.089 0.000 0.857 49 A CB 0.920 19.883 19.000 -0.061 0.000 1.175 49 A HN 0.504 nan 8.150 nan 0.000 0.512 50 T N -0.921 113.531 114.554 -0.170 0.000 2.906 50 T HA 0.693 5.043 4.350 -0.001 0.000 0.295 50 T C -0.508 174.045 174.700 -0.245 0.000 1.075 50 T CA -0.620 61.365 62.100 -0.191 0.000 1.005 50 T CB 0.720 69.571 68.868 -0.029 0.000 1.136 50 T HN 0.229 nan 8.240 nan 0.000 0.498 51 F N 1.358 121.270 119.950 -0.062 0.000 2.504 51 F HA 0.334 4.860 4.527 -0.001 0.000 0.369 51 F C 1.382 177.211 175.800 0.047 0.000 1.082 51 F CA -0.661 57.322 58.000 -0.030 0.000 1.216 51 F CB 0.280 39.241 39.000 -0.065 0.000 1.108 51 F HN 0.442 nan 8.300 nan 0.000 0.554 52 L N 2.655 124.035 121.223 0.261 0.000 2.189 52 L HA 0.059 4.399 4.340 -0.001 0.000 0.199 52 L C -0.464 176.620 176.870 0.358 0.000 1.074 52 L CA 0.484 55.473 54.840 0.248 0.000 0.783 52 L CB 0.058 42.235 42.059 0.197 0.000 0.955 52 L HN 0.534 nan 8.230 nan 0.000 0.460 53 Y N -1.114 119.341 120.300 0.258 0.000 2.562 53 Y HA 0.544 5.093 4.550 -0.001 0.000 0.345 53 Y C -0.974 175.132 175.900 0.344 0.000 1.045 53 Y CA -1.277 56.978 58.100 0.258 0.000 1.028 53 Y CB 2.145 40.740 38.460 0.225 0.000 1.297 53 Y HN -0.283 nan 8.280 nan 0.000 0.463 54 S N 4.932 120.351 115.700 -0.468 0.000 2.548 54 S HA 0.830 5.300 4.470 -0.001 0.000 0.276 54 S C -1.840 172.427 174.600 -0.555 0.000 1.129 54 S CA -0.487 57.464 58.200 -0.415 0.000 0.931 54 S CB 0.451 63.382 63.200 -0.447 0.000 1.068 54 S HN 0.565 nan 8.310 nan 0.000 0.480 55 F N 1.134 120.866 119.950 -0.364 0.000 2.631 55 F HA 0.850 5.376 4.527 -0.001 0.000 0.308 55 F C -0.813 174.921 175.800 -0.109 0.000 1.097 55 F CA -0.854 56.989 58.000 -0.260 0.000 0.952 55 F CB 1.439 40.327 39.000 -0.186 0.000 1.307 55 F HN 0.500 nan 8.300 nan 0.000 0.450 56 E N 1.162 121.428 120.200 0.110 0.000 2.311 56 E HA 0.310 4.659 4.350 -0.001 0.000 0.281 56 E C -1.550 175.106 176.600 0.093 0.000 0.905 56 E CA -0.547 55.884 56.400 0.051 0.000 0.778 56 E CB 1.165 30.851 29.700 -0.023 0.000 1.240 56 E HN 0.717 nan 8.360 nan 0.000 0.410 57 D N 1.582 122.042 120.400 0.100 0.000 2.697 57 D HA -0.157 4.482 4.640 -0.001 0.000 0.238 57 D C -0.870 175.491 176.300 0.102 0.000 1.152 57 D CA 1.109 55.164 54.000 0.091 0.000 0.666 57 D CB -1.157 39.680 40.800 0.062 0.000 1.037 57 D HN 0.217 nan 8.370 nan 0.000 0.423 58 S N -1.256 114.527 115.700 0.139 0.000 2.610 58 S HA 0.609 5.079 4.470 -0.001 0.000 0.273 58 S C 1.441 176.089 174.600 0.080 0.000 1.274 58 S CA 0.319 58.587 58.200 0.115 0.000 1.023 58 S CB 1.537 64.823 63.200 0.145 0.000 0.962 58 S HN 0.667 nan 8.310 nan 0.000 0.523 59 G N 2.320 111.146 108.800 0.043 0.000 2.661 59 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.327 59 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.327 59 G C 0.980 175.906 174.900 0.042 0.000 1.320 59 G CA 0.582 45.696 45.100 0.023 0.000 0.997 59 G HN 0.821 nan 8.290 nan 0.000 0.543 60 V N 0.991 120.932 119.914 0.044 0.000 2.535 60 V HA 0.308 4.428 4.120 -0.001 0.000 0.246 60 V C 2.468 178.617 176.094 0.092 0.000 1.045 60 V CA 2.397 64.733 62.300 0.060 0.000 1.058 60 V CB 0.192 32.045 31.823 0.049 0.000 0.689 60 V HN 1.346 nan 8.190 nan 0.000 0.461 61 G N -0.755 108.116 108.800 0.118 0.000 4.098 61 G HA2 0.230 4.190 3.960 -0.001 0.000 0.300 61 G HA3 0.230 4.190 3.960 -0.001 0.000 0.300 61 G C -0.293 174.686 174.900 0.132 0.000 1.187 61 G CA -0.154 45.033 45.100 0.145 0.000 0.964 61 G HN 0.399 nan 8.290 nan 0.000 0.559 62 D N 0.052 120.520 120.400 0.114 0.000 2.697 62 D HA -0.161 4.478 4.640 -0.001 0.000 0.235 62 D C 0.867 177.249 176.300 0.136 0.000 1.167 62 D CA 0.551 54.617 54.000 0.109 0.000 0.656 62 D CB -1.570 39.284 40.800 0.090 0.000 1.025 62 D HN 0.252 nan 8.370 nan 0.000 0.419 63 V N 0.599 120.620 119.914 0.178 0.000 2.475 63 V HA 0.065 4.185 4.120 -0.001 0.000 0.292 63 V C 1.166 177.491 176.094 0.384 0.000 1.003 63 V CA 0.770 63.237 62.300 0.279 0.000 1.120 63 V CB 0.749 32.746 31.823 0.289 0.000 0.937 63 V HN 0.226 nan 8.190 nan 0.000 0.476 64 T N 3.937 118.681 114.554 0.317 0.000 2.861 64 T HA 0.821 5.171 4.350 -0.001 0.000 0.287 64 T C 0.394 174.998 174.700 -0.160 0.000 1.003 64 T CA 0.248 62.405 62.100 0.095 0.000 0.977 64 T CB 1.905 70.761 68.868 -0.020 0.000 0.996 64 T HN 1.173 nan 8.240 nan 0.000 0.448 65 G N 1.803 110.107 108.800 -0.827 0.000 2.441 65 G HA2 0.467 4.427 3.960 -0.001 0.000 0.222 65 G HA3 0.467 4.427 3.960 -0.001 0.000 0.222 65 G C -2.182 171.961 174.900 -1.260 0.000 1.254 65 G CA -0.422 44.114 45.100 -0.939 0.000 0.959 65 G HN 1.027 nan 8.290 nan 0.000 0.474 66 F N -1.689 117.766 119.950 -0.826 0.000 2.703 66 F HA 0.796 5.323 4.527 -0.001 0.000 0.308 66 F C -1.569 174.226 175.800 -0.008 0.000 1.126 66 F CA -1.414 56.390 58.000 -0.327 0.000 0.959 66 F CB 1.540 40.556 39.000 0.026 0.000 1.297 66 F HN 0.689 nan 8.300 nan 0.000 0.441 67 L N 3.137 124.625 121.223 0.441 0.000 2.265 67 L HA 0.908 5.248 4.340 -0.001 0.000 0.289 67 L C -0.450 176.624 176.870 0.339 0.000 1.033 67 L CA -0.470 54.563 54.840 0.321 0.000 0.814 67 L CB 0.626 42.875 42.059 0.317 0.000 1.203 67 L HN 1.030 nan 8.230 nan 0.000 0.423 68 A N 4.807 127.789 122.820 0.271 0.000 2.294 68 A HA 0.758 5.078 4.320 -0.001 0.000 0.330 68 A C -1.320 176.293 177.584 0.048 0.000 1.133 68 A CA -0.619 51.491 52.037 0.122 0.000 0.836 68 A CB 1.178 20.265 19.000 0.145 0.000 1.190 68 A HN 0.707 nan 8.150 nan 0.000 0.492 69 L N 1.150 122.377 121.223 0.006 0.000 2.333 69 L HA 0.602 4.942 4.340 -0.001 0.000 0.280 69 L C -1.256 175.629 176.870 0.024 0.000 1.004 69 L CA -0.095 54.745 54.840 0.001 0.000 0.820 69 L CB 1.753 43.787 42.059 -0.042 0.000 1.247 69 L HN 0.674 nan 8.230 nan 0.000 0.416 70 D N 3.193 123.624 120.400 0.050 0.000 2.440 70 D HA 0.277 4.917 4.640 -0.001 0.000 0.252 70 D C 0.014 176.293 176.300 -0.035 0.000 1.180 70 D CA -0.193 53.820 54.000 0.022 0.000 0.894 70 D CB 0.892 41.722 40.800 0.050 0.000 1.111 70 D HN 0.520 nan 8.370 nan 0.000 0.544 71 N N 1.438 120.146 118.700 0.012 0.000 2.300 71 N HA -0.082 4.658 4.740 -0.001 0.000 0.179 71 N C 1.329 176.794 175.510 -0.076 0.000 1.016 71 N CA 0.830 53.891 53.050 0.019 0.000 0.876 71 N CB 0.227 38.773 38.487 0.098 0.000 0.979 71 N HN 0.409 nan 8.380 nan 0.000 0.432 72 T N 1.617 116.132 114.554 -0.065 0.000 2.746 72 T HA -0.035 4.315 4.350 -0.001 0.000 0.267 72 T C 1.399 176.030 174.700 -0.115 0.000 1.039 72 T CA 1.013 63.066 62.100 -0.077 0.000 1.142 72 T CB -0.015 68.810 68.868 -0.071 0.000 0.866 72 T HN 0.280 nan 8.240 nan 0.000 0.444 73 N N 0.460 119.078 118.700 -0.138 0.000 2.282 73 N HA 0.088 4.828 4.740 -0.001 0.000 0.185 73 N C -0.246 175.120 175.510 -0.239 0.000 1.099 73 N CA 0.150 53.112 53.050 -0.146 0.000 0.878 73 N CB 0.292 38.718 38.487 -0.102 0.000 0.993 73 N HN 0.415 nan 8.380 nan 0.000 0.481 74 K N 0.731 120.861 120.400 -0.449 0.000 3.549 74 K HA -0.135 4.184 4.320 -0.001 0.000 0.275 74 K C -1.034 175.178 176.600 -0.646 0.000 1.060 74 K CA 0.463 56.139 56.287 -1.018 0.000 0.812 74 K CB -1.681 30.340 32.500 -0.797 0.000 1.374 74 K HN 0.224 nan 8.250 nan 0.000 0.455 75 L N 0.825 121.850 121.223 -0.330 0.000 2.354 75 L HA 0.635 4.974 4.340 -0.001 0.000 0.264 75 L C 0.165 177.107 176.870 0.121 0.000 1.008 75 L CA -1.156 53.674 54.840 -0.017 0.000 0.819 75 L CB 1.973 44.049 42.059 0.029 0.000 1.339 75 L HN 0.086 nan 8.230 nan 0.000 0.420 76 I N 2.587 123.235 120.570 0.130 0.000 2.390 76 I HA 0.326 4.496 4.170 -0.001 0.000 0.283 76 I C -0.823 175.339 176.117 0.075 0.000 1.016 76 I CA -0.595 60.767 61.300 0.103 0.000 1.151 76 I CB 1.807 39.874 38.000 0.111 0.000 1.293 76 I HN 0.179 nan 8.210 nan 0.000 0.458 77 V N 7.322 127.242 119.914 0.010 0.000 2.334 77 V HA 0.283 4.402 4.120 -0.001 0.000 0.281 77 V C -0.252 175.812 176.094 -0.050 0.000 1.016 77 V CA -0.632 61.626 62.300 -0.071 0.000 0.832 77 V CB 1.720 33.315 31.823 -0.380 0.000 0.999 77 V HN 0.406 nan 8.190 nan 0.000 0.439 78 L N 5.091 126.308 121.223 -0.010 0.000 2.255 78 L HA 0.575 4.914 4.340 -0.001 0.000 0.289 78 L C 0.282 176.925 176.870 -0.378 0.000 1.046 78 L CA 0.681 55.381 54.840 -0.233 0.000 0.816 78 L CB 1.320 43.098 42.059 -0.468 0.000 1.197 78 L HN 0.628 nan 8.230 nan 0.000 0.427 79 S N 5.296 120.633 115.700 -0.606 0.000 2.456 79 S HA 0.634 5.103 4.470 -0.001 0.000 0.316 79 S C -0.835 173.376 174.600 -0.650 0.000 1.089 79 S CA -0.448 57.372 58.200 -0.634 0.000 1.101 79 S CB 0.113 62.716 63.200 -0.995 0.000 0.995 79 S HN 0.379 nan 8.310 nan 0.000 0.468 80 F N 3.776 123.606 119.950 -0.200 0.000 2.420 80 F HA 0.517 5.044 4.527 -0.001 0.000 0.342 80 F C 0.904 176.577 175.800 -0.212 0.000 1.113 80 F CA -0.878 57.044 58.000 -0.129 0.000 1.059 80 F CB 1.050 40.021 39.000 -0.047 0.000 1.128 80 F HN 0.393 nan 8.300 nan 0.000 0.475 81 R N 1.526 121.960 120.500 -0.110 0.000 2.490 81 R HA 0.449 4.789 4.340 -0.001 0.000 0.278 81 R C 0.489 176.595 176.300 -0.324 0.000 1.069 81 R CA -0.092 55.765 56.100 -0.405 0.000 1.080 81 R CB 0.902 30.912 30.300 -0.484 0.000 1.030 81 R HN 0.892 nan 8.270 nan 0.000 0.491 82 G N 0.753 109.310 108.800 -0.404 0.000 2.494 82 G HA2 0.002 3.962 3.960 -0.001 0.000 0.270 82 G HA3 0.002 3.962 3.960 -0.001 0.000 0.270 82 G C -0.430 174.353 174.900 -0.194 0.000 1.423 82 G CA -0.442 44.538 45.100 -0.200 0.000 1.055 82 G HN 0.593 nan 8.290 nan 0.000 0.536 83 S N -1.506 114.048 115.700 -0.243 0.000 2.585 83 S HA 0.168 4.638 4.470 -0.001 0.000 0.273 83 S C 1.574 176.240 174.600 0.110 0.000 1.339 83 S CA -0.375 57.737 58.200 -0.147 0.000 1.028 83 S CB 1.203 64.238 63.200 -0.275 0.000 0.906 83 S HN 0.487 nan 8.310 nan 0.000 0.528 84 R N 1.672 122.237 120.500 0.108 0.000 2.235 84 R HA 0.136 4.475 4.340 -0.001 0.000 0.213 84 R C 0.456 176.854 176.300 0.164 0.000 1.059 84 R CA 0.803 56.998 56.100 0.158 0.000 0.997 84 R CB -0.928 29.438 30.300 0.110 0.000 0.884 84 R HN 0.526 nan 8.270 nan 0.000 0.462 85 S N -0.011 115.790 115.700 0.169 0.000 2.389 85 S HA 0.334 4.803 4.470 -0.001 0.000 0.201 85 S C 1.052 175.801 174.600 0.248 0.000 1.422 85 S CA -0.668 57.641 58.200 0.182 0.000 1.216 85 S CB -0.130 63.161 63.200 0.153 0.000 1.130 85 S HN 0.182 nan 8.310 nan 0.000 0.465 86 I N 2.646 123.374 120.570 0.264 0.000 2.163 86 I HA -0.200 3.969 4.170 -0.001 0.000 0.243 86 I C 2.499 178.843 176.117 0.378 0.000 1.085 86 I CA 1.510 63.030 61.300 0.368 0.000 1.347 86 I CB -0.191 38.036 38.000 0.379 0.000 1.044 86 I HN 0.597 nan 8.210 nan 0.000 0.408 87 E N 0.676 121.029 120.200 0.255 0.000 2.070 87 E HA -0.273 4.077 4.350 -0.001 0.000 0.197 87 E C 2.014 178.715 176.600 0.167 0.000 1.004 87 E CA 1.514 58.025 56.400 0.184 0.000 0.805 87 E CB -0.227 29.556 29.700 0.137 0.000 0.744 87 E HN 0.431 nan 8.360 nan 0.000 0.451 88 N N -0.441 118.369 118.700 0.184 0.000 2.244 88 N HA -0.163 4.577 4.740 -0.001 0.000 0.183 88 N C 1.705 177.325 175.510 0.183 0.000 1.016 88 N CA 0.928 54.069 53.050 0.152 0.000 0.866 88 N CB -0.082 38.491 38.487 0.143 0.000 0.980 88 N HN 0.238 nan 8.380 nan 0.000 0.430 89 W N 1.878 123.224 121.300 0.077 0.000 2.381 89 W HA 0.033 4.692 4.660 -0.001 0.000 0.301 89 W C 1.934 178.495 176.519 0.069 0.000 1.205 89 W CA 0.918 58.312 57.345 0.083 0.000 1.285 89 W CB -0.381 29.144 29.460 0.109 0.000 1.133 89 W HN -0.048 nan 8.180 nan 0.000 0.521 90 I N 0.917 121.462 120.570 -0.040 0.000 2.127 90 I HA -0.256 3.913 4.170 -0.001 0.000 0.241 90 I C 2.692 178.670 176.117 -0.231 0.000 1.075 90 I CA 1.835 62.977 61.300 -0.263 0.000 1.334 90 I CB -1.358 36.621 38.000 -0.035 0.000 1.040 90 I HN 0.194 nan 8.210 nan 0.000 0.405 91 G N 0.510 109.251 108.800 -0.098 0.000 2.450 91 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 91 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 91 G C 1.380 176.198 174.900 -0.136 0.000 1.130 91 G CA 0.781 45.828 45.100 -0.088 0.000 0.760 91 G HN 0.347 nan 8.290 nan 0.000 0.557 92 N N -0.260 118.349 118.700 -0.151 0.000 2.280 92 N HA 0.091 4.830 4.740 -0.001 0.000 0.192 92 N C 0.223 175.592 175.510 -0.236 0.000 1.109 92 N CA -0.327 52.632 53.050 -0.152 0.000 0.855 92 N CB 0.548 39.003 38.487 -0.053 0.000 0.974 92 N HN 0.218 nan 8.380 nan 0.000 0.482 93 L N 2.952 123.957 121.223 -0.364 0.000 2.513 93 L HA 0.042 4.381 4.340 -0.001 0.000 0.272 93 L C 0.347 176.981 176.870 -0.393 0.000 1.187 93 L CA -0.133 54.476 54.840 -0.386 0.000 0.895 93 L CB 0.161 41.872 42.059 -0.579 0.000 1.147 93 L HN 0.144 nan 8.230 nan 0.000 0.483 94 N N 3.847 122.387 118.700 -0.267 0.000 2.508 94 N HA 0.169 4.909 4.740 -0.001 0.000 0.285 94 N C -0.198 175.203 175.510 -0.181 0.000 1.144 94 N CA -0.302 52.511 53.050 -0.397 0.000 0.978 94 N CB 0.795 39.130 38.487 -0.253 0.000 1.180 94 N HN 0.429 nan 8.380 nan 0.000 0.484 95 F N -0.796 119.002 119.950 -0.253 0.000 2.641 95 F HA 0.300 4.827 4.527 -0.001 0.000 0.302 95 F C 0.089 175.873 175.800 -0.027 0.000 1.098 95 F CA -0.997 56.857 58.000 -0.243 0.000 1.318 95 F CB -0.626 38.015 39.000 -0.598 0.000 1.035 95 F HN 0.247 nan 8.300 nan 0.000 0.551 96 D N 1.964 122.355 120.400 -0.015 0.000 2.487 96 D HA 0.086 4.725 4.640 -0.001 0.000 0.243 96 D C 0.341 176.594 176.300 -0.077 0.000 1.154 96 D CA 0.703 54.675 54.000 -0.047 0.000 0.876 96 D CB 1.216 41.936 40.800 -0.133 0.000 1.161 96 D HN 0.122 nan 8.370 nan 0.000 0.478 97 L N 2.465 123.684 121.223 -0.007 0.000 2.352 97 L HA 0.486 4.826 4.340 -0.001 0.000 0.269 97 L C 0.516 177.337 176.870 -0.082 0.000 1.034 97 L CA -0.637 54.164 54.840 -0.064 0.000 0.806 97 L CB 1.272 43.266 42.059 -0.108 0.000 1.244 97 L HN 0.344 nan 8.230 nan 0.000 0.447 98 K N 1.051 121.395 120.400 -0.093 0.000 2.532 98 K HA 0.370 4.690 4.320 -0.001 0.000 0.265 98 K C -1.288 175.251 176.600 -0.101 0.000 0.948 98 K CA -0.874 55.363 56.287 -0.083 0.000 0.842 98 K CB 2.077 34.535 32.500 -0.071 0.000 1.392 98 K HN 0.574 nan 8.250 nan 0.000 0.436 99 E N 3.702 123.846 120.200 -0.094 0.000 2.338 99 E HA 0.212 4.561 4.350 -0.001 0.000 0.272 99 E C -0.190 176.331 176.600 -0.132 0.000 1.029 99 E CA -0.651 55.681 56.400 -0.113 0.000 0.872 99 E CB 0.441 30.087 29.700 -0.090 0.000 1.015 99 E HN 0.642 nan 8.360 nan 0.000 0.417 100 I N 1.030 121.486 120.570 -0.189 0.000 2.956 100 I HA 0.290 4.460 4.170 -0.001 0.000 0.311 100 I C 0.023 176.002 176.117 -0.230 0.000 1.436 100 I CA -0.892 60.277 61.300 -0.217 0.000 0.872 100 I CB 0.460 38.267 38.000 -0.321 0.000 2.099 100 I HN 0.302 nan 8.210 nan 0.000 0.624 101 N N 2.708 121.312 118.700 -0.160 0.000 2.309 101 N HA -0.169 4.570 4.740 -0.001 0.000 0.182 101 N C 1.135 176.565 175.510 -0.133 0.000 1.018 101 N CA 1.522 54.485 53.050 -0.144 0.000 0.876 101 N CB -0.006 38.421 38.487 -0.099 0.000 0.972 101 N HN 0.663 nan 8.380 nan 0.000 0.434 102 D N 1.665 122.001 120.400 -0.107 0.000 2.177 102 D HA -0.225 4.415 4.640 -0.001 0.000 0.189 102 D C 1.996 178.236 176.300 -0.100 0.000 1.002 102 D CA 1.182 55.138 54.000 -0.074 0.000 0.845 102 D CB -0.720 40.054 40.800 -0.043 0.000 0.960 102 D HN 0.311 nan 8.370 nan 0.000 0.447 103 I N 0.647 121.124 120.570 -0.156 0.000 2.163 103 I HA -0.132 4.038 4.170 -0.001 0.000 0.240 103 I C 1.240 177.082 176.117 -0.457 0.000 1.081 103 I CA 0.908 62.078 61.300 -0.217 0.000 1.353 103 I CB -0.106 37.759 38.000 -0.224 0.000 1.054 103 I HN 0.275 nan 8.210 nan 0.000 0.407 104 C N -2.290 116.698 119.300 -0.520 0.000 3.239 104 C HA 0.548 5.007 4.460 -0.001 0.000 0.329 104 C C 0.001 174.808 174.990 -0.305 0.000 1.252 104 C CA -1.328 57.341 59.018 -0.582 0.000 1.323 104 C CB 1.037 28.107 27.740 -1.117 0.000 1.663 104 C HN 0.208 nan 8.230 nan 0.000 0.487 105 S N 0.501 116.087 115.700 -0.189 0.000 2.481 105 S HA 0.491 4.960 4.470 -0.001 0.000 0.276 105 S C 1.310 175.860 174.600 -0.084 0.000 1.247 105 S CA 1.384 59.519 58.200 -0.110 0.000 1.053 105 S CB -0.281 62.883 63.200 -0.061 0.000 0.925 105 S HN 2.894 nan 8.310 nan 0.000 0.491 106 G N 3.408 112.158 108.800 -0.083 0.000 2.176 106 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.253 106 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.253 106 G C 0.298 175.155 174.900 -0.071 0.000 0.979 106 G CA 0.015 45.079 45.100 -0.061 0.000 0.641 106 G HN 0.885 nan 8.290 nan 0.000 0.530 107 C N 1.061 120.289 119.300 -0.119 0.000 2.452 107 C HA 0.795 5.255 4.460 -0.001 0.000 0.379 107 C C 0.846 175.715 174.990 -0.201 0.000 1.275 107 C CA -0.525 58.404 59.018 -0.147 0.000 2.056 107 C CB 0.524 28.113 27.740 -0.253 0.000 2.506 107 C HN 0.533 nan 8.230 nan 0.000 0.560 108 R N 1.199 121.597 120.500 -0.170 0.000 2.686 108 R HA 0.724 5.064 4.340 -0.001 0.000 0.286 108 R C -0.224 175.968 176.300 -0.179 0.000 0.969 108 R CA -0.270 55.721 56.100 -0.182 0.000 0.898 108 R CB 2.064 32.277 30.300 -0.144 0.000 1.183 108 R HN 0.911 nan 8.270 nan 0.000 0.456 109 G N 0.015 108.720 108.800 -0.157 0.000 2.612 109 G HA2 0.156 4.115 3.960 -0.001 0.000 0.298 109 G HA3 0.156 4.115 3.960 -0.001 0.000 0.298 109 G C -1.305 173.632 174.900 0.062 0.000 1.336 109 G CA -0.524 44.573 45.100 -0.005 0.000 0.953 109 G HN 0.602 nan 8.290 nan 0.000 0.482 110 H N 1.374 120.512 119.070 0.113 0.000 3.192 110 H HA -0.073 4.483 4.556 -0.001 0.000 0.295 110 H C 1.040 176.346 175.328 -0.037 0.000 0.943 110 H CA 0.898 56.961 56.048 0.024 0.000 1.416 110 H CB 0.813 30.423 29.762 -0.254 0.000 1.434 110 H HN 0.714 nan 8.280 nan 0.000 0.565 111 D N 3.880 124.076 120.400 -0.339 0.000 2.106 111 D HA -0.157 4.483 4.640 -0.001 0.000 0.191 111 D C 1.943 178.196 176.300 -0.077 0.000 0.997 111 D CA 1.722 55.606 54.000 -0.193 0.000 0.834 111 D CB -0.185 40.489 40.800 -0.210 0.000 0.956 111 D HN 0.864 nan 8.370 nan 0.000 0.448 112 G N -0.076 108.628 108.800 -0.159 0.000 2.459 112 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 112 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 112 G C 1.556 176.721 174.900 0.441 0.000 1.183 112 G CA 0.976 46.193 45.100 0.194 0.000 0.776 112 G HN 0.231 nan 8.290 nan 0.000 0.552 113 F N 1.321 121.615 119.950 0.573 0.000 2.102 113 F HA -0.018 4.508 4.527 -0.001 0.000 0.298 113 F C 3.062 179.019 175.800 0.262 0.000 1.105 113 F CA 1.217 59.408 58.000 0.319 0.000 1.239 113 F CB -1.536 37.610 39.000 0.244 0.000 0.991 113 F HN 0.040 nan 8.300 nan 0.000 0.474 114 T N -0.386 114.419 114.554 0.419 0.000 2.684 114 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 114 T C 2.297 177.138 174.700 0.236 0.000 1.036 114 T CA 1.893 64.168 62.100 0.291 0.000 1.148 114 T CB -0.467 68.498 68.868 0.162 0.000 0.863 114 T HN 0.193 nan 8.240 nan 0.000 0.436 115 S N 0.866 116.671 115.700 0.175 0.000 2.383 115 S HA -0.089 4.381 4.470 -0.001 0.000 0.227 115 S C 2.372 177.042 174.600 0.116 0.000 1.026 115 S CA 1.192 59.459 58.200 0.111 0.000 0.981 115 S CB -0.407 62.841 63.200 0.081 0.000 0.818 115 S HN 0.559 nan 8.310 nan 0.000 0.472 116 S N 0.797 116.612 115.700 0.191 0.000 2.368 116 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 116 S C 1.619 176.317 174.600 0.163 0.000 1.029 116 S CA 1.100 59.405 58.200 0.175 0.000 0.988 116 S CB -0.551 62.787 63.200 0.231 0.000 0.838 116 S HN 0.800 nan 8.310 nan 0.000 0.462 117 W N 2.267 123.602 121.300 0.059 0.000 2.354 117 W HA -0.209 4.451 4.660 -0.001 0.000 0.315 117 W C 2.313 178.854 176.519 0.036 0.000 1.206 117 W CA 1.663 59.019 57.345 0.019 0.000 1.290 117 W CB -0.575 28.888 29.460 0.005 0.000 1.152 117 W HN 0.363 nan 8.180 nan 0.000 0.489 118 R N 1.230 121.592 120.500 -0.229 0.000 2.117 118 R HA -0.188 4.151 4.340 -0.001 0.000 0.243 118 R C 2.549 178.653 176.300 -0.326 0.000 1.143 118 R CA 2.338 58.241 56.100 -0.328 0.000 0.968 118 R CB -0.994 29.260 30.300 -0.077 0.000 0.863 118 R HN 0.034 nan 8.270 nan 0.000 0.444 119 S N -0.784 114.793 115.700 -0.206 0.000 2.368 119 S HA -0.157 4.313 4.470 -0.001 0.000 0.226 119 S C 1.527 175.996 174.600 -0.219 0.000 1.044 119 S CA 1.740 59.849 58.200 -0.151 0.000 1.062 119 S CB -0.191 62.972 63.200 -0.063 0.000 0.931 119 S HN 0.439 nan 8.310 nan 0.000 0.440 120 V N -1.436 118.283 119.914 -0.324 0.000 3.578 120 V HA 0.619 4.739 4.120 -0.001 0.000 0.290 120 V C 1.677 177.431 176.094 -0.567 0.000 1.376 120 V CA 0.550 62.649 62.300 -0.335 0.000 1.083 120 V CB -0.295 31.399 31.823 -0.216 0.000 0.911 120 V HN 0.349 nan 8.190 nan 0.000 0.433 121 A N 0.880 123.170 122.820 -0.882 0.000 1.877 121 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 121 A C 1.959 179.291 177.584 -0.420 0.000 1.186 121 A CA 2.175 53.525 52.037 -1.147 0.000 0.620 121 A CB -0.642 17.628 19.000 -1.217 0.000 0.822 121 A HN 0.531 nan 8.150 nan 0.000 0.443 122 D N -0.706 119.527 120.400 -0.279 0.000 2.084 122 D HA -0.098 4.542 4.640 -0.001 0.000 0.194 122 D C 2.084 178.315 176.300 -0.116 0.000 0.990 122 D CA 1.917 55.836 54.000 -0.136 0.000 0.826 122 D CB -0.588 40.143 40.800 -0.115 0.000 0.971 122 D HN 0.369 nan 8.370 nan 0.000 0.453 123 T N 1.521 115.978 114.554 -0.161 0.000 2.622 123 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 123 T C 2.246 176.836 174.700 -0.183 0.000 1.047 123 T CA 0.753 62.747 62.100 -0.176 0.000 1.159 123 T CB -0.413 68.340 68.868 -0.192 0.000 0.863 123 T HN 0.104 nan 8.240 nan 0.000 0.422 124 L N 0.491 121.611 121.223 -0.172 0.000 2.083 124 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 124 L C 2.801 179.696 176.870 0.042 0.000 1.083 124 L CA 1.338 56.125 54.840 -0.088 0.000 0.752 124 L CB -0.505 41.538 42.059 -0.027 0.000 0.899 124 L HN 0.206 nan 8.230 nan 0.000 0.433 125 R N -0.052 120.506 120.500 0.097 0.000 2.081 125 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 125 R C 2.421 178.777 176.300 0.093 0.000 1.131 125 R CA 1.401 57.610 56.100 0.181 0.000 0.960 125 R CB -0.260 30.165 30.300 0.208 0.000 0.856 125 R HN 0.311 nan 8.270 nan 0.000 0.436 126 Q N 0.925 120.733 119.800 0.014 0.000 2.030 126 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 126 Q C 1.720 177.699 176.000 -0.036 0.000 0.986 126 Q CA 2.108 57.900 55.803 -0.019 0.000 0.843 126 Q CB -0.009 28.692 28.738 -0.061 0.000 0.904 126 Q HN 0.220 nan 8.270 nan 0.000 0.420 127 K N -0.405 119.948 120.400 -0.077 0.000 2.044 127 K HA -0.132 4.188 4.320 -0.001 0.000 0.210 127 K C 2.104 178.707 176.600 0.005 0.000 1.049 127 K CA 1.525 57.769 56.287 -0.072 0.000 0.927 127 K CB -0.384 32.023 32.500 -0.155 0.000 0.713 127 K HN 0.068 nan 8.250 nan 0.000 0.443 128 V N 0.829 120.767 119.914 0.040 0.000 2.343 128 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 128 V C 2.024 178.082 176.094 -0.061 0.000 1.051 128 V CA 1.863 64.192 62.300 0.049 0.000 1.036 128 V CB -0.391 31.534 31.823 0.170 0.000 0.654 128 V HN 0.348 nan 8.190 nan 0.000 0.451 129 E N -0.118 120.049 120.200 -0.054 0.000 2.077 129 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 129 E C 1.995 178.556 176.600 -0.065 0.000 0.989 129 E CA 1.401 57.745 56.400 -0.092 0.000 0.800 129 E CB -0.131 29.577 29.700 0.014 0.000 0.746 129 E HN 0.593 nan 8.360 nan 0.000 0.452 130 D N 0.203 120.584 120.400 -0.032 0.000 2.104 130 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 130 D C 1.823 178.116 176.300 -0.012 0.000 0.994 130 D CA 1.426 55.412 54.000 -0.023 0.000 0.830 130 D CB -0.355 40.436 40.800 -0.015 0.000 0.959 130 D HN 0.208 nan 8.370 nan 0.000 0.452 131 A N 0.549 123.379 122.820 0.017 0.000 1.933 131 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 131 A C 2.538 180.161 177.584 0.065 0.000 1.175 131 A CA 1.179 53.272 52.037 0.093 0.000 0.628 131 A CB -0.684 18.369 19.000 0.089 0.000 0.814 131 A HN 0.148 nan 8.150 nan 0.000 0.444 132 V N 1.451 121.331 119.914 -0.057 0.000 2.261 132 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 132 V C 2.723 178.780 176.094 -0.062 0.000 1.047 132 V CA 2.343 64.584 62.300 -0.100 0.000 1.015 132 V CB -0.975 30.663 31.823 -0.308 0.000 0.642 132 V HN 0.819 nan 8.190 nan 0.000 0.446 133 R N 0.768 121.228 120.500 -0.067 0.000 2.148 133 R HA -0.183 4.157 4.340 -0.001 0.000 0.227 133 R C 1.980 178.217 176.300 -0.105 0.000 1.103 133 R CA 1.830 57.895 56.100 -0.058 0.000 0.983 133 R CB -0.401 29.874 30.300 -0.041 0.000 0.874 133 R HN 0.513 nan 8.270 nan 0.000 0.451 134 E N 1.204 121.312 120.200 -0.154 0.000 2.112 134 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 134 E C -0.004 176.236 176.600 -0.600 0.000 0.979 134 E CA 0.918 57.110 56.400 -0.347 0.000 0.814 134 E CB 0.316 29.792 29.700 -0.372 0.000 0.762 134 E HN 0.526 nan 8.360 nan 0.000 0.460 135 H N -0.440 118.492 119.070 -0.231 0.000 2.380 135 H HA 0.183 4.738 4.556 -0.001 0.000 0.231 135 H C -2.034 173.183 175.328 -0.185 0.000 1.415 135 H CA -1.446 54.362 56.048 -0.399 0.000 1.433 135 H CB 1.229 30.425 29.762 -0.943 0.000 1.544 135 H HN 0.203 nan 8.280 nan 0.000 0.503 136 P HA -0.108 nan 4.420 nan 0.000 0.226 136 P C 0.812 178.184 177.300 0.120 0.000 1.153 136 P CA 0.913 64.044 63.100 0.051 0.000 0.777 136 P CB 0.394 32.107 31.700 0.023 0.000 0.794 137 D N -2.422 118.088 120.400 0.182 0.000 2.339 137 D HA -0.065 4.575 4.640 -0.001 0.000 0.217 137 D C 0.298 176.809 176.300 0.352 0.000 1.050 137 D CA -0.104 54.036 54.000 0.234 0.000 0.856 137 D CB -0.730 40.201 40.800 0.218 0.000 0.922 137 D HN 0.088 nan 8.370 nan 0.000 0.518 138 Y N 1.482 121.832 120.300 0.082 0.000 2.304 138 Y HA 0.309 4.858 4.550 -0.001 0.000 0.327 138 Y C 1.097 177.034 175.900 0.062 0.000 1.209 138 Y CA -1.552 56.585 58.100 0.062 0.000 1.299 138 Y CB 0.640 39.123 38.460 0.039 0.000 1.249 138 Y HN -0.200 nan 8.280 nan 0.000 0.519 139 R N 2.258 122.864 120.500 0.177 0.000 2.221 139 R HA 0.491 4.830 4.340 -0.001 0.000 0.327 139 R C -1.477 174.898 176.300 0.126 0.000 1.033 139 R CA -0.393 55.785 56.100 0.131 0.000 0.887 139 R CB 0.324 30.680 30.300 0.094 0.000 1.057 139 R HN 0.509 nan 8.270 nan 0.000 0.455 140 V N 5.445 125.435 119.914 0.128 0.000 2.530 140 V HA 0.273 4.393 4.120 -0.001 0.000 0.282 140 V C -0.150 175.971 176.094 0.044 0.000 1.048 140 V CA -0.358 62.013 62.300 0.119 0.000 0.997 140 V CB 1.513 33.441 31.823 0.174 0.000 0.987 140 V HN 0.509 nan 8.190 nan 0.000 0.477 141 V N 5.352 125.303 119.914 0.061 0.000 2.612 141 V HA 0.481 4.601 4.120 -0.001 0.000 0.301 141 V C -0.970 175.245 176.094 0.202 0.000 1.059 141 V CA -0.541 61.747 62.300 -0.019 0.000 0.886 141 V CB 1.726 33.384 31.823 -0.275 0.000 1.007 141 V HN 0.608 nan 8.190 nan 0.000 0.426 142 F N 2.227 122.165 119.950 -0.021 0.000 2.422 142 F HA 0.863 5.389 4.527 -0.001 0.000 0.333 142 F C 0.577 176.412 175.800 0.058 0.000 1.095 142 F CA -0.939 57.081 58.000 0.034 0.000 1.038 142 F CB 1.980 41.041 39.000 0.102 0.000 1.156 142 F HN 0.472 nan 8.300 nan 0.000 0.483 143 T N 0.120 114.843 114.554 0.282 0.000 2.792 143 T HA 0.816 5.166 4.350 -0.001 0.000 0.303 143 T C -0.896 173.965 174.700 0.269 0.000 1.310 143 T CA -0.369 61.896 62.100 0.275 0.000 1.007 143 T CB 1.914 70.936 68.868 0.257 0.000 1.335 143 T HN 1.057 nan 8.240 nan 0.000 0.504 144 G N 1.281 110.263 108.800 0.302 0.000 2.411 144 G HA2 0.416 4.375 3.960 -0.001 0.000 0.295 144 G HA3 0.416 4.375 3.960 -0.001 0.000 0.295 144 G C -2.086 172.991 174.900 0.296 0.000 1.542 144 G CA -0.675 44.567 45.100 0.237 0.000 0.814 144 G HN 0.925 nan 8.290 nan 0.000 0.557 145 H N 0.898 120.040 119.070 0.120 0.000 2.469 145 H HA 0.682 5.238 4.556 -0.001 0.000 0.342 145 H C 0.780 176.134 175.328 0.043 0.000 1.115 145 H CA 0.669 56.767 56.048 0.083 0.000 1.204 145 H CB 1.858 31.672 29.762 0.088 0.000 1.492 145 H HN 1.032 nan 8.280 nan 0.000 0.499 146 S N 2.264 117.706 115.700 -0.430 0.000 4.141 146 S HA -0.330 4.140 4.470 -0.001 0.000 0.622 146 S C 1.300 175.713 174.600 -0.312 0.000 1.894 146 S CA 1.276 59.293 58.200 -0.306 0.000 4.238 146 S CB -1.307 61.668 63.200 -0.375 0.000 0.205 146 S HN 0.670 nan 8.310 nan 0.000 0.486 147 L N 2.863 123.744 121.223 -0.570 0.000 2.395 147 L HA 0.342 4.682 4.340 -0.001 0.000 0.218 147 L C 2.147 178.777 176.870 -0.399 0.000 1.130 147 L CA 2.609 57.072 54.840 -0.629 0.000 0.826 147 L CB -1.137 40.368 42.059 -0.924 0.000 0.941 147 L HN 0.619 nan 8.230 nan 0.000 0.451 148 G N -0.689 107.965 108.800 -0.243 0.000 2.403 148 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.216 148 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.216 148 G C 1.504 176.354 174.900 -0.083 0.000 1.154 148 G CA 0.421 45.465 45.100 -0.093 0.000 0.784 148 G HN 0.541 nan 8.290 nan 0.000 0.538 149 G N 1.192 109.947 108.800 -0.075 0.000 2.442 149 G HA2 0.000 3.960 3.960 -0.001 0.000 0.219 149 G HA3 0.000 3.960 3.960 -0.001 0.000 0.219 149 G C 2.007 176.825 174.900 -0.136 0.000 1.141 149 G CA 1.598 46.666 45.100 -0.054 0.000 0.763 149 G HN 0.625 nan 8.290 nan 0.000 0.554 150 A N 0.548 123.218 122.820 -0.250 0.000 1.873 150 A HA 0.140 4.460 4.320 -0.001 0.000 0.215 150 A C 2.451 179.861 177.584 -0.290 0.000 1.186 150 A CA 1.230 53.079 52.037 -0.313 0.000 0.616 150 A CB -0.426 18.117 19.000 -0.761 0.000 0.823 150 A HN 0.341 nan 8.150 nan 0.000 0.442 151 L N -0.613 120.367 121.223 -0.406 0.000 2.012 151 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 151 L C 3.130 179.532 176.870 -0.780 0.000 1.073 151 L CA 1.220 55.698 54.840 -0.603 0.000 0.748 151 L CB -0.646 40.921 42.059 -0.821 0.000 0.891 151 L HN 0.446 nan 8.230 nan 0.000 0.431 152 A N -0.403 122.096 122.820 -0.535 0.000 1.883 152 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 152 A C 2.371 179.918 177.584 -0.063 0.000 1.186 152 A CA 2.492 54.446 52.037 -0.138 0.000 0.624 152 A CB -0.990 18.098 19.000 0.146 0.000 0.822 152 A HN 0.414 nan 8.150 nan 0.000 0.444 153 T N -0.419 114.072 114.554 -0.104 0.000 2.708 153 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 153 T C 1.892 176.551 174.700 -0.069 0.000 1.037 153 T CA 1.644 63.697 62.100 -0.079 0.000 1.146 153 T CB -0.440 68.382 68.868 -0.076 0.000 0.865 153 T HN 0.162 nan 8.240 nan 0.000 0.435 154 V N 1.635 121.494 119.914 -0.091 0.000 2.358 154 V HA -0.113 4.007 4.120 -0.001 0.000 0.246 154 V C 2.876 178.752 176.094 -0.363 0.000 1.047 154 V CA 1.598 63.875 62.300 -0.038 0.000 1.035 154 V CB -1.169 30.671 31.823 0.028 0.000 0.658 154 V HN 0.519 nan 8.190 nan 0.000 0.452 155 A N 0.568 122.897 122.820 -0.819 0.000 1.930 155 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 155 A C 2.399 179.876 177.584 -0.179 0.000 1.175 155 A CA 1.828 53.096 52.037 -1.281 0.000 0.627 155 A CB -1.116 16.786 19.000 -1.829 0.000 0.815 155 A HN 0.520 nan 8.150 nan 0.000 0.443 156 G N -0.564 108.254 108.800 0.029 0.000 2.408 156 G HA2 0.052 4.012 3.960 -0.001 0.000 0.217 156 G HA3 0.052 4.012 3.960 -0.001 0.000 0.217 156 G C 1.718 176.592 174.900 -0.043 0.000 1.150 156 G CA 1.341 46.409 45.100 -0.054 0.000 0.776 156 G HN 0.741 nan 8.290 nan 0.000 0.542 157 A N 1.002 123.839 122.820 0.028 0.000 1.858 157 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 157 A C 2.115 179.817 177.584 0.196 0.000 1.190 157 A CA 2.214 54.356 52.037 0.175 0.000 0.617 157 A CB -0.639 18.598 19.000 0.395 0.000 0.827 157 A HN 0.322 nan 8.150 nan 0.000 0.443 158 D N -0.053 120.441 120.400 0.157 0.000 2.097 158 D HA -0.101 4.539 4.640 -0.001 0.000 0.195 158 D C 1.733 178.156 176.300 0.204 0.000 0.989 158 D CA 1.258 55.383 54.000 0.208 0.000 0.827 158 D CB -0.191 40.804 40.800 0.326 0.000 0.966 158 D HN 0.416 nan 8.370 nan 0.000 0.456 159 L N -0.422 120.919 121.223 0.196 0.000 2.509 159 L HA 0.162 4.502 4.340 -0.001 0.000 0.222 159 L C 1.304 178.172 176.870 -0.004 0.000 1.123 159 L CA -0.091 54.865 54.840 0.193 0.000 0.856 159 L CB -0.091 42.192 42.059 0.372 0.000 0.985 159 L HN -0.129 nan 8.230 nan 0.000 0.456 160 R N 0.248 120.710 120.500 -0.063 0.000 2.827 160 R HA 0.217 4.557 4.340 -0.001 0.000 0.269 160 R C 1.152 177.372 176.300 -0.133 0.000 1.048 160 R CA 0.905 56.904 56.100 -0.168 0.000 1.173 160 R CB 0.109 30.332 30.300 -0.127 0.000 1.070 160 R HN 0.240 nan 8.270 nan 0.000 0.498 161 G N 0.888 109.581 108.800 -0.178 0.000 2.141 161 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.242 161 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.242 161 G C 0.146 174.977 174.900 -0.114 0.000 0.982 161 G CA 0.342 45.376 45.100 -0.109 0.000 0.662 161 G HN 0.702 nan 8.290 nan 0.000 0.527 162 N N -0.114 118.455 118.700 -0.219 0.000 2.328 162 N HA 0.469 5.209 4.740 -0.001 0.000 0.247 162 N C 1.569 177.025 175.510 -0.091 0.000 1.165 162 N CA 1.180 54.152 53.050 -0.129 0.000 0.873 162 N CB 0.304 38.745 38.487 -0.075 0.000 1.125 162 N HN 1.168 nan 8.380 nan 0.000 0.513 163 G N 0.070 108.808 108.800 -0.102 0.000 2.254 163 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.225 163 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.225 163 G C -0.384 174.576 174.900 0.100 0.000 1.003 163 G CA 0.369 45.490 45.100 0.034 0.000 0.622 163 G HN 0.397 nan 8.290 nan 0.000 0.507 164 Y N 0.685 120.998 120.300 0.022 0.000 2.477 164 Y HA 0.798 5.348 4.550 -0.001 0.000 0.347 164 Y C -0.572 175.319 175.900 -0.014 0.000 0.981 164 Y CA -2.292 55.818 58.100 0.017 0.000 1.033 164 Y CB 1.008 39.490 38.460 0.036 0.000 1.245 164 Y HN -0.047 nan 8.280 nan 0.000 0.455 165 D N 2.979 123.392 120.400 0.022 0.000 2.362 165 D HA 0.388 5.028 4.640 -0.001 0.000 0.242 165 D C -0.490 175.788 176.300 -0.037 0.000 1.132 165 D CA 0.297 54.260 54.000 -0.061 0.000 0.907 165 D CB 1.393 42.180 40.800 -0.022 0.000 1.195 165 D HN 0.651 nan 8.370 nan 0.000 0.429 166 I N 1.723 122.195 120.570 -0.164 0.000 2.476 166 I HA 0.120 4.290 4.170 -0.001 0.000 0.281 166 I C -0.519 175.442 176.117 -0.261 0.000 1.040 166 I CA -0.832 60.303 61.300 -0.275 0.000 1.094 166 I CB 1.591 39.271 38.000 -0.532 0.000 1.219 166 I HN -0.030 nan 8.210 nan 0.000 0.450 167 D N 5.182 125.483 120.400 -0.164 0.000 2.264 167 D HA 0.456 5.095 4.640 -0.001 0.000 0.249 167 D C -0.437 175.768 176.300 -0.158 0.000 1.070 167 D CA 0.005 53.925 54.000 -0.133 0.000 0.912 167 D CB 2.263 43.096 40.800 0.055 0.000 1.193 167 D HN 0.039 nan 8.370 nan 0.000 0.427 168 V N 2.434 122.211 119.914 -0.228 0.000 2.540 168 V HA 0.432 4.552 4.120 -0.001 0.000 0.302 168 V C -0.791 175.179 176.094 -0.208 0.000 1.035 168 V CA -0.776 61.453 62.300 -0.118 0.000 0.873 168 V CB 1.195 32.949 31.823 -0.116 0.000 0.992 168 V HN 0.333 nan 8.190 nan 0.000 0.428 169 F N 2.837 122.784 119.950 -0.006 0.000 2.434 169 F HA 0.546 5.072 4.527 -0.001 0.000 0.355 169 F C 0.546 176.288 175.800 -0.097 0.000 1.115 169 F CA -0.462 57.523 58.000 -0.024 0.000 1.010 169 F CB 1.991 41.043 39.000 0.086 0.000 1.234 169 F HN 0.484 nan 8.300 nan 0.000 0.439 170 S N 2.190 117.791 115.700 -0.165 0.000 2.509 170 S HA 0.728 5.197 4.470 -0.001 0.000 0.297 170 S C -1.365 172.931 174.600 -0.507 0.000 1.118 170 S CA -0.636 57.459 58.200 -0.174 0.000 1.074 170 S CB 1.061 64.199 63.200 -0.104 0.000 1.038 170 S HN 0.390 nan 8.310 nan 0.000 0.498 171 Y N 0.579 120.820 120.300 -0.098 0.000 2.326 171 Y HA 0.580 5.130 4.550 -0.001 0.000 0.331 171 Y C 1.078 176.694 175.900 -0.473 0.000 0.962 171 Y CA -0.352 57.524 58.100 -0.374 0.000 1.167 171 Y CB 1.511 39.710 38.460 -0.435 0.000 1.148 171 Y HN 1.190 nan 8.280 nan 0.000 0.463 172 G N 2.045 110.651 108.800 -0.323 0.000 2.366 172 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.299 172 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.299 172 G C 0.196 175.173 174.900 0.128 0.000 1.020 172 G CA 0.193 45.362 45.100 0.115 0.000 1.026 172 G HN 0.970 nan 8.290 nan 0.000 0.512 173 A N 0.755 123.610 122.820 0.058 0.000 2.388 173 A HA 0.788 5.107 4.320 -0.001 0.000 0.257 173 A C -0.764 176.925 177.584 0.176 0.000 1.095 173 A CA -0.879 51.196 52.037 0.063 0.000 0.791 173 A CB 0.837 19.842 19.000 0.009 0.000 1.029 173 A HN 0.353 nan 8.150 nan 0.000 0.489 174 P HA 0.150 nan 4.420 nan 0.000 0.274 174 P C -0.504 176.919 177.300 0.205 0.000 1.256 174 P CA -0.346 62.874 63.100 0.199 0.000 0.795 174 P CB 0.572 32.432 31.700 0.267 0.000 1.038 175 R N -0.191 120.337 120.500 0.047 0.000 2.694 175 R HA 0.182 4.521 4.340 -0.001 0.000 0.268 175 R C 0.739 177.221 176.300 0.304 0.000 1.061 175 R CA -0.296 55.772 56.100 -0.054 0.000 1.133 175 R CB 0.226 30.392 30.300 -0.223 0.000 1.020 175 R HN 0.289 nan 8.270 nan 0.000 0.475 176 V N 0.541 120.671 119.914 0.360 0.000 3.432 176 V HA 0.303 4.423 4.120 -0.001 0.000 0.298 176 V C 0.268 176.722 176.094 0.600 0.000 1.464 176 V CA 1.070 63.698 62.300 0.546 0.000 1.046 176 V CB 0.829 32.887 31.823 0.391 0.000 0.887 176 V HN 1.020 nan 8.190 nan 0.000 0.441 177 G N 0.481 109.555 108.800 0.456 0.000 2.341 177 G HA2 0.207 4.167 3.960 -0.001 0.000 0.299 177 G HA3 0.207 4.167 3.960 -0.001 0.000 0.299 177 G C -1.033 173.863 174.900 -0.007 0.000 1.274 177 G CA -0.138 45.091 45.100 0.214 0.000 0.853 177 G HN 0.309 nan 8.290 nan 0.000 0.493 178 N N -0.549 118.121 118.700 -0.049 0.000 2.374 178 N HA 0.275 5.014 4.740 -0.001 0.000 0.284 178 N C 1.293 176.830 175.510 0.044 0.000 1.280 178 N CA -0.357 52.649 53.050 -0.074 0.000 0.963 178 N CB 0.476 38.904 38.487 -0.097 0.000 1.141 178 N HN 0.545 nan 8.380 nan 0.000 0.565 179 R N -0.557 119.960 120.500 0.028 0.000 2.080 179 R HA -0.032 4.307 4.340 -0.001 0.000 0.236 179 R C 2.127 178.477 176.300 0.083 0.000 1.137 179 R CA 2.190 58.318 56.100 0.048 0.000 0.943 179 R CB -1.162 29.155 30.300 0.028 0.000 0.846 179 R HN 0.735 nan 8.270 nan 0.000 0.431 180 A N -0.177 122.694 122.820 0.085 0.000 1.892 180 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 180 A C 2.143 179.864 177.584 0.229 0.000 1.188 180 A CA 1.711 53.817 52.037 0.115 0.000 0.631 180 A CB -0.952 18.086 19.000 0.063 0.000 0.822 180 A HN 0.472 nan 8.150 nan 0.000 0.447 181 F N 0.856 120.828 119.950 0.038 0.000 2.134 181 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 181 F C 2.575 178.461 175.800 0.143 0.000 1.097 181 F CA 0.696 58.748 58.000 0.087 0.000 1.264 181 F CB -0.808 38.214 39.000 0.037 0.000 1.001 181 F HN 0.258 nan 8.300 nan 0.000 0.479 182 A N -0.300 122.561 122.820 0.069 0.000 1.972 182 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 182 A C 2.161 179.745 177.584 -0.000 0.000 1.169 182 A CA 1.704 53.719 52.037 -0.036 0.000 0.635 182 A CB -0.761 18.248 19.000 0.016 0.000 0.810 182 A HN 0.501 nan 8.150 nan 0.000 0.446 183 E N -1.402 118.842 120.200 0.073 0.000 2.072 183 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 183 E C 1.715 178.358 176.600 0.072 0.000 0.985 183 E CA 1.217 57.655 56.400 0.063 0.000 0.801 183 E CB -0.258 29.494 29.700 0.086 0.000 0.750 183 E HN 0.687 nan 8.360 nan 0.000 0.452 184 F N 1.443 121.402 119.950 0.014 0.000 2.069 184 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 184 F C 1.869 177.647 175.800 -0.038 0.000 1.113 184 F CA 1.400 59.419 58.000 0.031 0.000 1.214 184 F CB -0.233 38.862 39.000 0.158 0.000 0.978 184 F HN -0.078 nan 8.300 nan 0.000 0.474 185 L N -0.389 120.747 121.223 -0.146 0.000 2.079 185 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 185 L C 2.314 179.022 176.870 -0.269 0.000 1.081 185 L CA 1.852 56.521 54.840 -0.285 0.000 0.752 185 L CB -1.270 40.600 42.059 -0.314 0.000 0.896 185 L HN 0.181 nan 8.230 nan 0.000 0.433 186 T N -0.639 113.802 114.554 -0.188 0.000 2.788 186 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 186 T C 1.662 176.253 174.700 -0.182 0.000 1.044 186 T CA 1.730 63.735 62.100 -0.158 0.000 1.139 186 T CB -0.151 68.659 68.868 -0.097 0.000 0.867 186 T HN 0.383 nan 8.240 nan 0.000 0.454 187 V N -1.160 118.627 119.914 -0.213 0.000 3.643 187 V HA 0.307 4.426 4.120 -0.001 0.000 0.280 187 V C 0.834 176.763 176.094 -0.276 0.000 1.351 187 V CA -0.400 61.781 62.300 -0.198 0.000 1.073 187 V CB -0.657 31.088 31.823 -0.131 0.000 0.863 187 V HN 0.297 nan 8.190 nan 0.000 0.436 188 Q N 2.684 122.219 119.800 -0.441 0.000 2.286 188 Q HA 0.205 4.545 4.340 -0.001 0.000 0.290 188 Q C 0.619 176.445 176.000 -0.289 0.000 1.049 188 Q CA 0.737 56.244 55.803 -0.493 0.000 0.923 188 Q CB 0.810 29.120 28.738 -0.714 0.000 1.183 188 Q HN 0.796 nan 8.270 nan 0.000 0.383 189 T N -0.019 114.409 114.554 -0.210 0.000 2.852 189 T HA 0.595 4.945 4.350 -0.001 0.000 0.281 189 T C 0.839 175.450 174.700 -0.148 0.000 0.993 189 T CA -0.038 61.971 62.100 -0.152 0.000 0.933 189 T CB 1.184 69.991 68.868 -0.103 0.000 1.187 189 T HN 1.008 nan 8.240 nan 0.000 0.559 190 G N -1.025 107.701 108.800 -0.124 0.000 2.149 190 G HA2 0.385 4.345 3.960 -0.001 0.000 0.235 190 G HA3 0.385 4.345 3.960 -0.001 0.000 0.235 190 G C 0.646 175.456 174.900 -0.150 0.000 1.018 190 G CA 0.126 45.147 45.100 -0.131 0.000 0.728 190 G HN 2.345 nan 8.290 nan 0.000 0.508 191 G N -2.650 106.064 108.800 -0.143 0.000 2.334 191 G HA2 0.540 4.499 3.960 -0.001 0.000 0.566 191 G HA3 0.540 4.499 3.960 -0.001 0.000 0.566 191 G C -0.648 174.126 174.900 -0.211 0.000 1.413 191 G CA 0.198 45.203 45.100 -0.160 0.000 0.993 191 G HN 1.265 nan 8.290 nan 0.000 0.642 192 T N 0.361 114.755 114.554 -0.266 0.000 2.856 192 T HA 0.605 4.955 4.350 -0.001 0.000 0.283 192 T C -0.428 173.937 174.700 -0.558 0.000 1.008 192 T CA -0.430 61.405 62.100 -0.443 0.000 0.997 192 T CB 1.699 70.219 68.868 -0.580 0.000 0.992 192 T HN 1.186 nan 8.240 nan 0.000 0.454 193 L N 3.458 124.359 121.223 -0.537 0.000 2.275 193 L HA 0.537 4.877 4.340 -0.001 0.000 0.288 193 L C -1.656 174.897 176.870 -0.529 0.000 1.046 193 L CA -0.507 54.070 54.840 -0.438 0.000 0.805 193 L CB 0.106 41.995 42.059 -0.284 0.000 1.193 193 L HN 0.607 nan 8.230 nan 0.000 0.426 194 Y N 4.870 124.931 120.300 -0.397 0.000 2.587 194 Y HA 0.466 5.016 4.550 -0.001 0.000 0.328 194 Y C 0.201 175.948 175.900 -0.256 0.000 0.980 194 Y CA -0.478 57.442 58.100 -0.300 0.000 1.272 194 Y CB 0.767 38.919 38.460 -0.513 0.000 1.094 194 Y HN 0.546 nan 8.280 nan 0.000 0.503 195 R N 4.468 124.991 120.500 0.038 0.000 2.205 195 R HA 0.496 4.835 4.340 -0.001 0.000 0.342 195 R C -1.147 175.132 176.300 -0.036 0.000 1.058 195 R CA -0.245 55.815 56.100 -0.066 0.000 0.904 195 R CB 0.118 30.366 30.300 -0.086 0.000 1.089 195 R HN 0.670 nan 8.270 nan 0.000 0.471 196 I N 4.177 124.637 120.570 -0.182 0.000 2.336 196 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 196 I C 0.439 176.666 176.117 0.182 0.000 0.991 196 I CA -0.450 60.803 61.300 -0.077 0.000 1.227 196 I CB 1.886 39.672 38.000 -0.356 0.000 1.366 196 I HN 0.613 nan 8.210 nan 0.000 0.466 197 T N 1.516 116.293 114.554 0.372 0.000 2.924 197 T HA 0.428 4.778 4.350 -0.001 0.000 0.291 197 T C -0.893 174.138 174.700 0.551 0.000 1.045 197 T CA -0.744 61.689 62.100 0.554 0.000 1.015 197 T CB 1.988 71.090 68.868 0.389 0.000 1.103 197 T HN 0.623 nan 8.240 nan 0.000 0.496 198 H N 1.584 120.828 119.070 0.290 0.000 2.609 198 H HA 0.346 4.901 4.556 -0.001 0.000 0.344 198 H C 1.141 176.558 175.328 0.148 0.000 1.040 198 H CA 0.146 56.147 56.048 -0.080 0.000 1.216 198 H CB 1.531 30.897 29.762 -0.659 0.000 1.529 198 H HN 1.235 nan 8.280 nan 0.000 0.519 199 T N 2.870 117.255 114.554 -0.281 0.000 2.773 199 T HA -0.409 3.940 4.350 -0.001 0.000 0.100 199 T C 0.975 175.850 174.700 0.292 0.000 1.738 199 T CA 1.925 64.013 62.100 -0.019 0.000 0.777 199 T CB -1.199 67.409 68.868 -0.432 0.000 0.867 199 T HN 0.800 nan 8.240 nan 0.000 0.395 200 N N 1.932 120.693 118.700 0.103 0.000 2.389 200 N HA 0.239 4.979 4.740 -0.001 0.000 0.260 200 N C -0.631 174.960 175.510 0.134 0.000 1.191 200 N CA 0.056 53.185 53.050 0.131 0.000 0.885 200 N CB -0.051 38.491 38.487 0.091 0.000 1.162 200 N HN 0.757 nan 8.380 nan 0.000 0.512 201 D N 1.087 121.602 120.400 0.190 0.000 2.531 201 D HA -0.088 4.552 4.640 -0.001 0.000 0.239 201 D C 1.203 177.614 176.300 0.185 0.000 1.144 201 D CA -0.017 54.137 54.000 0.257 0.000 0.869 201 D CB 0.696 41.753 40.800 0.428 0.000 1.160 201 D HN 0.322 nan 8.370 nan 0.000 0.484 202 I N 3.971 124.616 120.570 0.125 0.000 2.226 202 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 202 I C 1.869 178.011 176.117 0.041 0.000 1.100 202 I CA 0.794 62.132 61.300 0.063 0.000 1.374 202 I CB 0.216 38.237 38.000 0.036 0.000 1.057 202 I HN 0.351 nan 8.210 nan 0.000 0.413 203 V N 2.038 121.956 119.914 0.007 0.000 2.282 203 V HA -0.192 3.928 4.120 -0.001 0.000 0.249 203 V C -0.577 175.587 176.094 0.116 0.000 1.057 203 V CA 2.103 64.412 62.300 0.015 0.000 1.032 203 V CB -2.316 29.445 31.823 -0.103 0.000 0.645 203 V HN 0.401 nan 8.190 nan 0.000 0.447 204 P HA -0.030 nan 4.420 nan 0.000 0.239 204 P C 1.291 178.743 177.300 0.255 0.000 1.184 204 P CA 0.922 64.198 63.100 0.294 0.000 0.760 204 P CB -0.101 31.760 31.700 0.268 0.000 0.884 205 R N -1.433 119.130 120.500 0.105 0.000 2.334 205 R HA 0.266 4.605 4.340 -0.001 0.000 0.216 205 R C 0.415 176.666 176.300 -0.083 0.000 0.905 205 R CA 0.183 56.297 56.100 0.023 0.000 1.064 205 R CB -0.009 30.303 30.300 0.021 0.000 1.046 205 R HN 0.195 nan 8.270 nan 0.000 0.508 206 L N 0.302 121.461 121.223 -0.108 0.000 2.341 206 L HA 0.532 4.871 4.340 -0.001 0.000 0.267 206 L C -2.387 174.305 176.870 -0.297 0.000 1.009 206 L CA -2.791 51.897 54.840 -0.254 0.000 0.819 206 L CB 2.101 44.047 42.059 -0.189 0.000 1.323 206 L HN -0.219 nan 8.230 nan 0.000 0.425 207 P HA 0.165 nan 4.420 nan 0.000 0.272 207 P C -2.586 174.273 177.300 -0.736 0.000 1.240 207 P CA -1.128 61.371 63.100 -1.000 0.000 0.791 207 P CB -0.223 30.594 31.700 -1.472 0.000 0.978 208 P HA 0.098 nan 4.420 nan 0.000 0.270 208 P C 0.981 178.245 177.300 -0.060 0.000 1.223 208 P CA 0.025 62.971 63.100 -0.257 0.000 0.785 208 P CB 0.385 32.025 31.700 -0.100 0.000 0.923 209 R N 1.510 122.004 120.500 -0.009 0.000 2.152 209 R HA -0.144 4.195 4.340 -0.001 0.000 0.232 209 R C 1.399 177.732 176.300 0.054 0.000 1.117 209 R CA 1.481 57.605 56.100 0.040 0.000 0.981 209 R CB -0.554 29.752 30.300 0.010 0.000 0.870 209 R HN 0.547 nan 8.270 nan 0.000 0.451 210 E N -0.266 119.950 120.200 0.026 0.000 2.268 210 E HA -0.097 4.253 4.350 -0.001 0.000 0.195 210 E C 0.886 177.375 176.600 -0.184 0.000 0.995 210 E CA 0.783 57.128 56.400 -0.091 0.000 0.836 210 E CB -0.183 29.408 29.700 -0.181 0.000 0.763 210 E HN 0.250 nan 8.360 nan 0.000 0.491 211 F N -0.426 119.539 119.950 0.026 0.000 2.692 211 F HA 0.293 4.819 4.527 -0.001 0.000 0.303 211 F C 1.370 177.280 175.800 0.183 0.000 1.114 211 F CA 0.378 58.451 58.000 0.122 0.000 1.361 211 F CB 0.410 39.484 39.000 0.125 0.000 1.063 211 F HN 0.064 nan 8.300 nan 0.000 0.550 212 G N -0.556 108.367 108.800 0.204 0.000 2.142 212 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.225 212 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.225 212 G C -0.411 174.506 174.900 0.028 0.000 1.015 212 G CA -0.589 44.556 45.100 0.075 0.000 0.716 212 G HN 0.282 nan 8.290 nan 0.000 0.508 213 Y N 0.312 120.625 120.300 0.022 0.000 2.409 213 Y HA 0.747 5.296 4.550 -0.001 0.000 0.339 213 Y C 0.657 176.534 175.900 -0.038 0.000 1.033 213 Y CA -0.647 57.453 58.100 -0.001 0.000 1.094 213 Y CB 2.380 40.818 38.460 -0.037 0.000 1.210 213 Y HN 0.135 nan 8.280 nan 0.000 0.456 214 S N 1.098 116.858 115.700 0.100 0.000 2.570 214 S HA 0.428 4.897 4.470 -0.001 0.000 0.286 214 S C -1.495 173.107 174.600 0.003 0.000 1.099 214 S CA -0.771 57.453 58.200 0.039 0.000 0.913 214 S CB 0.983 64.210 63.200 0.044 0.000 1.085 214 S HN 0.512 nan 8.310 nan 0.000 0.480 215 H N 1.332 120.427 119.070 0.042 0.000 2.472 215 H HA 0.471 5.027 4.556 -0.001 0.000 0.335 215 H C 0.416 175.727 175.328 -0.028 0.000 1.136 215 H CA -0.346 55.707 56.048 0.009 0.000 1.264 215 H CB 1.480 31.242 29.762 -0.001 0.000 1.486 215 H HN 0.704 nan 8.280 nan 0.000 0.517 216 S N 1.371 117.137 115.700 0.110 0.000 2.624 216 S HA 0.324 4.794 4.470 -0.001 0.000 0.263 216 S C 0.476 175.057 174.600 -0.031 0.000 1.287 216 S CA -0.801 57.394 58.200 -0.008 0.000 0.990 216 S CB 1.542 64.692 63.200 -0.085 0.000 0.950 216 S HN 0.498 nan 8.310 nan 0.000 0.561 217 S N 1.242 116.904 115.700 -0.063 0.000 2.532 217 S HA 0.749 5.218 4.470 -0.001 0.000 0.301 217 S C -2.660 171.878 174.600 -0.104 0.000 1.083 217 S CA -1.675 56.476 58.200 -0.082 0.000 1.025 217 S CB 0.986 64.146 63.200 -0.066 0.000 1.056 217 S HN 0.731 nan 8.310 nan 0.000 0.494 218 P HA 0.406 nan 4.420 nan 0.000 0.306 218 P C -1.271 175.922 177.300 -0.177 0.000 1.309 218 P CA -0.486 62.515 63.100 -0.164 0.000 0.759 218 P CB 0.575 32.126 31.700 -0.249 0.000 1.314 219 E N -0.776 119.292 120.200 -0.221 0.000 2.266 219 E HA 0.349 4.699 4.350 -0.001 0.000 0.268 219 E C -1.654 174.844 176.600 -0.170 0.000 0.879 219 E CA -0.691 55.626 56.400 -0.139 0.000 0.762 219 E CB 1.225 30.855 29.700 -0.117 0.000 1.199 219 E HN 0.304 nan 8.360 nan 0.000 0.422 220 Y N 2.960 123.325 120.300 0.109 0.000 2.388 220 Y HA 0.304 4.854 4.550 -0.001 0.000 0.328 220 Y C -0.961 175.090 175.900 0.252 0.000 0.963 220 Y CA -0.726 57.492 58.100 0.197 0.000 1.240 220 Y CB 0.903 39.455 38.460 0.153 0.000 1.118 220 Y HN 0.488 nan 8.280 nan 0.000 0.484 221 W N 6.683 128.086 121.300 0.173 0.000 2.429 221 W HA 0.654 5.313 4.660 -0.001 0.000 0.314 221 W C -1.369 175.235 176.519 0.142 0.000 1.062 221 W CA -1.818 55.602 57.345 0.126 0.000 1.211 221 W CB 0.656 30.152 29.460 0.061 0.000 1.305 221 W HN 0.363 nan 8.180 nan 0.000 0.476 222 I N 7.633 128.096 120.570 -0.179 0.000 2.352 222 I HA 0.127 4.297 4.170 -0.001 0.000 0.290 222 I C 1.030 176.716 176.117 -0.718 0.000 1.036 222 I CA -0.120 61.013 61.300 -0.280 0.000 1.336 222 I CB 1.176 39.117 38.000 -0.100 0.000 1.407 222 I HN 0.479 nan 8.210 nan 0.000 0.497 223 K N 3.208 123.201 120.400 -0.679 0.000 2.361 223 K HA 0.092 4.412 4.320 -0.001 0.000 0.194 223 K C 0.638 177.014 176.600 -0.372 0.000 1.032 223 K CA 0.036 55.844 56.287 -0.799 0.000 1.048 223 K CB 0.329 32.438 32.500 -0.652 0.000 0.842 223 K HN 0.731 nan 8.250 nan 0.000 0.526 224 S N 0.532 116.120 115.700 -0.188 0.000 2.585 224 S HA 0.343 4.812 4.470 -0.001 0.000 0.273 224 S C 0.673 175.301 174.600 0.047 0.000 1.339 224 S CA -0.861 57.308 58.200 -0.051 0.000 1.028 224 S CB 1.395 64.603 63.200 0.013 0.000 0.906 224 S HN 0.209 nan 8.310 nan 0.000 0.528 225 G N 0.580 109.389 108.800 0.015 0.000 2.588 225 G HA2 0.451 4.411 3.960 -0.001 0.000 0.281 225 G HA3 0.451 4.411 3.960 -0.001 0.000 0.281 225 G C -0.312 174.617 174.900 0.048 0.000 1.236 225 G CA -0.814 44.288 45.100 0.004 0.000 0.969 225 G HN 0.762 nan 8.290 nan 0.000 0.504 226 T N 1.286 115.826 114.554 -0.023 0.000 2.867 226 T HA 0.193 4.543 4.350 -0.001 0.000 0.297 226 T C 1.222 175.473 174.700 -0.748 0.000 0.989 226 T CA 0.414 62.363 62.100 -0.252 0.000 1.159 226 T CB 0.075 68.902 68.868 -0.069 0.000 0.928 226 T HN 0.572 nan 8.240 nan 0.000 0.538 227 L N 1.439 121.509 121.223 -1.920 0.000 4.950 227 L HA -0.158 4.182 4.340 -0.001 0.000 0.413 227 L C -0.057 176.258 176.870 -0.925 0.000 1.020 227 L CA 0.087 53.808 54.840 -1.864 0.000 1.239 227 L CB -1.759 39.778 42.059 -0.871 0.000 2.004 227 L HN 0.426 nan 8.230 nan 0.000 0.658 228 V N 0.525 120.140 119.914 -0.498 0.000 2.370 228 V HA 0.366 4.486 4.120 -0.001 0.000 0.283 228 V C -1.804 174.464 176.094 0.289 0.000 1.023 228 V CA -1.423 60.856 62.300 -0.035 0.000 0.857 228 V CB 1.458 33.266 31.823 -0.026 0.000 0.985 228 V HN -0.107 nan 8.190 nan 0.000 0.443 229 P HA 0.058 nan 4.420 nan 0.000 0.262 229 P C -0.402 177.027 177.300 0.215 0.000 1.182 229 P CA 0.192 63.462 63.100 0.282 0.000 0.761 229 P CB 0.336 32.148 31.700 0.186 0.000 0.795 230 V N 3.625 123.681 119.914 0.236 0.000 2.607 230 V HA 0.442 4.561 4.120 -0.001 0.000 0.289 230 V C 0.905 177.201 176.094 0.337 0.000 1.053 230 V CA -0.074 62.355 62.300 0.215 0.000 0.996 230 V CB 1.156 32.992 31.823 0.022 0.000 0.995 230 V HN 0.715 nan 8.190 nan 0.000 0.476 231 T N 1.069 115.714 114.554 0.152 0.000 2.930 231 T HA 0.430 4.780 4.350 -0.001 0.000 0.290 231 T C 1.011 175.627 174.700 -0.140 0.000 1.052 231 T CA -0.758 61.242 62.100 -0.166 0.000 1.017 231 T CB 1.645 70.430 68.868 -0.138 0.000 1.137 231 T HN 0.714 nan 8.240 nan 0.000 0.511 232 R N 1.587 121.832 120.500 -0.424 0.000 2.170 232 R HA -0.152 4.187 4.340 -0.001 0.000 0.242 232 R C 1.043 177.382 176.300 0.065 0.000 1.145 232 R CA 2.065 58.134 56.100 -0.051 0.000 0.984 232 R CB -1.001 29.232 30.300 -0.112 0.000 0.869 232 R HN 0.697 nan 8.270 nan 0.000 0.455 233 N N 0.478 119.180 118.700 0.003 0.000 2.521 233 N HA -0.040 4.699 4.740 -0.001 0.000 0.188 233 N C 0.096 175.630 175.510 0.040 0.000 1.146 233 N CA 0.681 53.747 53.050 0.027 0.000 0.893 233 N CB 0.280 38.765 38.487 -0.003 0.000 0.975 233 N HN 0.269 nan 8.380 nan 0.000 0.451 234 D N 0.241 120.673 120.400 0.054 0.000 2.349 234 D HA 0.140 4.779 4.640 -0.001 0.000 0.214 234 D C -0.023 176.297 176.300 0.033 0.000 1.063 234 D CA 0.234 54.242 54.000 0.015 0.000 0.847 234 D CB 0.805 41.605 40.800 0.001 0.000 0.933 234 D HN 0.299 nan 8.370 nan 0.000 0.513 235 I N 1.475 122.140 120.570 0.158 0.000 2.355 235 I HA 0.228 4.398 4.170 -0.001 0.000 0.288 235 I C -0.314 175.967 176.117 0.272 0.000 0.999 235 I CA -0.781 60.671 61.300 0.253 0.000 1.163 235 I CB 2.159 40.433 38.000 0.457 0.000 1.316 235 I HN -0.411 nan 8.210 nan 0.000 0.454 236 V N 6.396 126.471 119.914 0.270 0.000 2.435 236 V HA 0.264 4.384 4.120 -0.001 0.000 0.290 236 V C 0.224 176.466 176.094 0.246 0.000 1.030 236 V CA -0.847 61.612 62.300 0.265 0.000 0.881 236 V CB 1.912 33.910 31.823 0.292 0.000 0.983 236 V HN 0.633 nan 8.190 nan 0.000 0.445 237 K N 5.025 125.510 120.400 0.140 0.000 2.284 237 K HA 0.512 4.832 4.320 -0.001 0.000 0.287 237 K C -1.008 175.541 176.600 -0.086 0.000 1.081 237 K CA -0.243 55.991 56.287 -0.088 0.000 0.910 237 K CB 0.358 32.805 32.500 -0.088 0.000 1.088 237 K HN 0.583 nan 8.250 nan 0.000 0.478 238 I N 4.883 125.375 120.570 -0.129 0.000 2.362 238 I HA 0.145 4.315 4.170 -0.001 0.000 0.289 238 I C -0.109 175.937 176.117 -0.119 0.000 0.994 238 I CA -0.593 60.657 61.300 -0.083 0.000 1.158 238 I CB 1.661 39.618 38.000 -0.072 0.000 1.315 238 I HN 0.560 nan 8.210 nan 0.000 0.451 239 E N 4.969 125.117 120.200 -0.087 0.000 2.250 239 E HA 0.767 5.116 4.350 -0.001 0.000 0.269 239 E C -0.159 176.403 176.600 -0.064 0.000 1.018 239 E CA -1.037 55.314 56.400 -0.082 0.000 0.873 239 E CB 1.713 31.373 29.700 -0.066 0.000 1.134 239 E HN 0.784 nan 8.360 nan 0.000 0.403 240 G N 1.570 110.335 108.800 -0.058 0.000 3.233 240 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 240 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 240 G C -0.436 174.443 174.900 -0.035 0.000 1.153 240 G CA -1.065 44.010 45.100 -0.042 0.000 0.853 240 G HN 0.470 nan 8.290 nan 0.000 0.582 241 I N 2.568 123.124 120.570 -0.022 0.000 2.826 241 I HA -0.013 4.156 4.170 -0.001 0.000 0.295 241 I C 1.074 177.195 176.117 0.007 0.000 1.213 241 I CA 1.022 62.320 61.300 -0.004 0.000 1.436 241 I CB 0.344 38.344 38.000 0.001 0.000 1.348 241 I HN 0.769 nan 8.210 nan 0.000 0.570 242 D N 3.062 123.482 120.400 0.033 0.000 3.077 242 D HA -0.184 4.456 4.640 -0.001 0.000 0.217 242 D C 0.478 176.779 176.300 0.002 0.000 1.162 242 D CA 1.087 55.108 54.000 0.035 0.000 0.943 242 D CB -1.005 39.808 40.800 0.021 0.000 1.122 242 D HN 0.709 nan 8.370 nan 0.000 0.413 243 A N 0.257 123.064 122.820 -0.022 0.000 2.577 243 A HA 0.357 4.676 4.320 -0.001 0.000 0.233 243 A C 1.187 178.725 177.584 -0.077 0.000 1.076 243 A CA 1.224 53.229 52.037 -0.053 0.000 0.767 243 A CB 0.328 19.283 19.000 -0.075 0.000 1.017 243 A HN 0.403 nan 8.150 nan 0.000 0.511 244 T N -2.466 112.032 114.554 -0.094 0.000 2.926 244 T HA 0.714 5.063 4.350 -0.001 0.000 0.289 244 T C 0.818 175.412 174.700 -0.176 0.000 1.054 244 T CA 0.228 62.251 62.100 -0.128 0.000 1.015 244 T CB 1.598 70.411 68.868 -0.092 0.000 1.167 244 T HN 2.455 nan 8.240 nan 0.000 0.526 245 G N -0.839 107.817 108.800 -0.241 0.000 2.238 245 G HA2 0.055 4.015 3.960 -0.001 0.000 0.217 245 G HA3 0.055 4.015 3.960 -0.001 0.000 0.217 245 G C 0.518 175.020 174.900 -0.663 0.000 0.996 245 G CA 0.247 45.169 45.100 -0.296 0.000 0.632 245 G HN 1.358 nan 8.290 nan 0.000 0.503 246 G N -0.201 108.092 108.800 -0.845 0.000 3.267 246 G HA2 0.390 4.350 3.960 -0.001 0.000 0.200 246 G HA3 0.390 4.350 3.960 -0.001 0.000 0.200 246 G C 1.011 174.968 174.900 -1.571 0.000 1.603 246 G CA 1.052 45.059 45.100 -1.823 0.000 0.753 246 G HN 0.347 nan 8.290 nan 0.000 0.755 247 N N 0.748 118.894 118.700 -0.923 0.000 2.223 247 N HA -0.121 4.619 4.740 -0.001 0.000 0.185 247 N C 0.381 175.779 175.510 -0.187 0.000 1.016 247 N CA 0.699 53.576 53.050 -0.288 0.000 0.863 247 N CB -0.147 38.346 38.487 0.010 0.000 0.983 247 N HN 0.252 nan 8.380 nan 0.000 0.429 248 N N 1.728 120.308 118.700 -0.199 0.000 2.739 248 N HA 0.039 4.779 4.740 -0.001 0.000 0.266 248 N C -1.371 174.065 175.510 -0.124 0.000 1.168 248 N CA 0.264 53.257 53.050 -0.096 0.000 1.055 248 N CB -0.095 38.364 38.487 -0.047 0.000 1.393 248 N HN 0.278 nan 8.380 nan 0.000 0.514 249 Q N 1.414 121.154 119.800 -0.099 0.000 2.397 249 Q HA 0.429 4.769 4.340 -0.001 0.000 0.275 249 Q C -2.386 173.591 176.000 -0.038 0.000 1.090 249 Q CA -1.936 53.816 55.803 -0.086 0.000 0.809 249 Q CB 2.483 31.159 28.738 -0.104 0.000 1.362 249 Q HN 0.400 nan 8.270 nan 0.000 0.431 250 P HA 0.073 nan 4.420 nan 0.000 0.231 250 P C -1.543 175.756 177.300 -0.003 0.000 1.811 250 P CA 0.059 63.151 63.100 -0.013 0.000 1.051 250 P CB -0.272 31.420 31.700 -0.013 0.000 1.951 251 N N 1.193 119.895 118.700 0.004 0.000 2.902 251 N HA 0.395 5.135 4.740 -0.001 0.000 0.268 251 N C -1.057 174.465 175.510 0.020 0.000 1.450 251 N CA -1.330 51.729 53.050 0.014 0.000 0.819 251 N CB 0.485 38.984 38.487 0.020 0.000 1.540 251 N HN -0.001 nan 8.380 nan 0.000 0.545 252 I N 0.490 121.075 120.570 0.024 0.000 2.474 252 I HA 0.485 4.655 4.170 -0.001 0.000 0.287 252 I C -2.393 173.746 176.117 0.037 0.000 1.048 252 I CA -1.656 59.661 61.300 0.028 0.000 1.383 252 I CB 0.715 38.731 38.000 0.026 0.000 1.412 252 I HN 0.543 nan 8.210 nan 0.000 0.531 253 P HA 0.382 nan 4.420 nan 0.000 0.284 253 P C -1.732 175.605 177.300 0.062 0.000 1.292 253 P CA -0.292 62.841 63.100 0.055 0.000 0.800 253 P CB 0.872 32.603 31.700 0.050 0.000 1.188 254 D N -1.728 118.722 120.400 0.084 0.000 2.859 254 D HA 0.310 4.949 4.640 -0.001 0.000 0.223 254 D C 0.678 177.059 176.300 0.136 0.000 1.218 254 D CA -0.546 53.511 54.000 0.096 0.000 0.850 254 D CB 1.254 42.106 40.800 0.088 0.000 1.656 254 D HN 0.085 nan 8.370 nan 0.000 0.484 255 I N 2.949 123.602 120.570 0.137 0.000 2.339 255 I HA 0.067 4.237 4.170 -0.001 0.000 0.245 255 I C -0.958 175.306 176.117 0.245 0.000 1.096 255 I CA 0.105 61.514 61.300 0.182 0.000 1.408 255 I CB -0.652 37.436 38.000 0.147 0.000 1.092 255 I HN 0.429 nan 8.210 nan 0.000 0.423 256 P HA -0.161 nan 4.420 nan 0.000 0.218 256 P C 1.452 178.906 177.300 0.255 0.000 1.148 256 P CA 1.604 64.817 63.100 0.189 0.000 0.822 256 P CB -0.056 31.711 31.700 0.112 0.000 0.784 257 A N -0.593 122.389 122.820 0.270 0.000 1.978 257 A HA -0.262 4.057 4.320 -0.001 0.000 0.220 257 A C 2.251 180.145 177.584 0.518 0.000 1.170 257 A CA 1.958 54.227 52.037 0.387 0.000 0.636 257 A CB -1.796 17.344 19.000 0.233 0.000 0.810 257 A HN 0.207 nan 8.150 nan 0.000 0.448 258 H N -0.066 119.232 119.070 0.380 0.000 2.457 258 H HA 0.080 4.636 4.556 -0.001 0.000 0.294 258 H C 1.242 176.926 175.328 0.593 0.000 1.064 258 H CA 1.410 57.772 56.048 0.523 0.000 1.330 258 H CB -0.222 29.778 29.762 0.397 0.000 1.395 258 H HN 0.393 nan 8.280 nan 0.000 0.541 259 L N -0.651 120.795 121.223 0.371 0.000 2.627 259 L HA 0.061 4.401 4.340 -0.001 0.000 0.232 259 L C 0.107 177.090 176.870 0.187 0.000 1.150 259 L CA -0.183 54.765 54.840 0.180 0.000 0.917 259 L CB 0.025 42.180 42.059 0.161 0.000 1.104 259 L HN 0.351 nan 8.230 nan 0.000 0.445 260 W N 0.344 121.607 121.300 -0.062 0.000 2.533 260 W HA 0.286 4.946 4.660 -0.001 0.000 0.291 260 W C -1.958 174.212 176.519 -0.580 0.000 1.013 260 W CA -0.545 56.644 57.345 -0.260 0.000 1.436 260 W CB 1.107 30.422 29.460 -0.241 0.000 1.291 260 W HN -0.083 nan 8.180 nan 0.000 0.396 261 Y N 6.919 126.862 120.300 -0.594 0.000 2.749 261 Y HA 0.202 4.751 4.550 -0.001 0.000 0.343 261 Y C 0.292 175.956 175.900 -0.393 0.000 1.015 261 Y CA -0.348 57.504 58.100 -0.412 0.000 1.270 261 Y CB -0.040 38.394 38.460 -0.044 0.000 1.097 261 Y HN 0.381 nan 8.280 nan 0.000 0.571 262 F N -0.746 118.854 119.950 -0.582 0.000 2.552 262 F HA -0.303 4.224 4.527 -0.001 0.000 0.588 262 F C 1.092 176.366 175.800 -0.876 0.000 0.507 262 F CA 1.272 58.963 58.000 -0.515 0.000 1.012 262 F CB -1.422 37.379 39.000 -0.331 0.000 1.788 262 F HN 0.571 nan 8.300 nan 0.000 0.260 263 G N -1.046 107.013 108.800 -1.235 0.000 2.340 263 G HA2 0.497 4.457 3.960 -0.001 0.000 0.299 263 G HA3 0.497 4.457 3.960 -0.001 0.000 0.299 263 G C -1.717 172.531 174.900 -1.086 0.000 1.291 263 G CA -0.898 43.248 45.100 -1.589 0.000 0.841 263 G HN 0.083 nan 8.290 nan 0.000 0.500 264 L N 0.683 121.586 121.223 -0.533 0.000 2.499 264 L HA 0.536 4.876 4.340 -0.001 0.000 0.273 264 L C 0.400 177.109 176.870 -0.269 0.000 1.195 264 L CA 0.158 54.904 54.840 -0.156 0.000 0.882 264 L CB 0.497 42.566 42.059 0.018 0.000 1.133 264 L HN 0.526 nan 8.230 nan 0.000 0.483 265 I N 1.691 122.076 120.570 -0.309 0.000 2.644 265 I HA 0.489 4.659 4.170 -0.001 0.000 0.291 265 I C 0.597 176.282 176.117 -0.720 0.000 1.180 265 I CA 0.174 61.159 61.300 -0.525 0.000 1.040 265 I CB 1.779 39.402 38.000 -0.629 0.000 1.255 265 I HN 0.659 nan 8.210 nan 0.000 0.422 266 G N 3.428 111.615 108.800 -1.022 0.000 2.175 266 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.244 266 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.244 266 G C 0.529 174.977 174.900 -0.752 0.000 0.982 266 G CA 0.577 44.747 45.100 -1.551 0.000 0.641 266 G HN 0.879 nan 8.290 nan 0.000 0.527 267 T N -3.127 111.186 114.554 -0.403 0.000 3.054 267 T HA 0.410 4.760 4.350 -0.001 0.000 0.255 267 T C 1.188 175.841 174.700 -0.078 0.000 1.035 267 T CA 0.521 62.523 62.100 -0.162 0.000 0.941 267 T CB 0.249 69.066 68.868 -0.085 0.000 1.026 267 T HN 0.860 nan 8.240 nan 0.000 0.533 268 c N 3.468 122.030 118.600 -0.064 0.000 2.629 268 c HA 0.524 5.094 4.570 -0.001 0.000 0.410 268 c C 0.691 174.819 174.090 0.063 0.000 1.339 268 c CA -0.908 55.431 56.329 0.017 0.000 1.810 268 c CB -1.629 40.907 42.510 0.045 0.000 2.549 268 c HN 0.428 nan 8.230 nan 0.000 0.589 269 L N 0.000 121.249 121.223 0.043 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 269 L CA 0.000 54.869 54.840 0.049 0.000 0.813 269 L CB 0.000 42.077 42.059 0.030 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502