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 1a6t_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPD LVKPGASVKI ScKASGYSFS TYYMHWVKQS HGKSLEWIGR DATA SEQUENCE VPDNGGTSFN QKFKGKAILT VDKSSSTAYM ELTSEDSAVY YcARRDDYYF DATA SEQUENCE DFWGQGTSLT VSSAKTTPPS VYPLAPVCGG TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSGLYTLSSS VTVTSSTWPS QTITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR 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 0.000 176.518 176.600 -0.136 0.000 1.382 1 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 1 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 2 V N 2.016 121.729 119.914 -0.334 0.000 2.585 2 V HA 0.252 4.372 4.120 -0.000 0.000 0.296 2 V C -0.372 175.553 176.094 -0.282 0.000 1.035 2 V CA 0.746 62.770 62.300 -0.461 0.000 1.084 2 V CB 0.605 31.611 31.823 -1.361 0.000 0.953 2 V HN 0.377 nan 8.190 nan 0.000 0.483 3 Q N 4.801 124.543 119.800 -0.097 0.000 2.289 3 Q HA 0.556 4.896 4.340 -0.000 0.000 0.270 3 Q C -1.491 174.522 176.000 0.022 0.000 1.038 3 Q CA -0.628 55.163 55.803 -0.020 0.000 0.812 3 Q CB 2.733 31.463 28.738 -0.013 0.000 1.300 3 Q HN 0.619 nan 8.270 nan 0.000 0.427 4 L N 3.009 124.258 121.223 0.043 0.000 2.324 4 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 4 L C -0.731 176.156 176.870 0.029 0.000 1.012 4 L CA -0.648 54.215 54.840 0.038 0.000 0.859 4 L CB 1.219 43.297 42.059 0.032 0.000 1.224 4 L HN 0.484 nan 8.230 nan 0.000 0.429 5 Q N 3.071 122.876 119.800 0.009 0.000 2.390 5 Q HA 0.329 4.669 4.340 -0.000 0.000 0.249 5 Q C -0.672 175.336 176.000 0.014 0.000 0.996 5 Q CA -0.082 55.728 55.803 0.012 0.000 0.899 5 Q CB 1.490 30.226 28.738 -0.004 0.000 1.216 5 Q HN 0.471 nan 8.270 nan 0.000 0.465 6 Q N 0.686 120.510 119.800 0.041 0.000 2.221 6 Q HA 0.414 4.754 4.340 -0.000 0.000 0.242 6 Q C -0.123 175.912 176.000 0.059 0.000 0.940 6 Q CA -0.641 55.200 55.803 0.064 0.000 0.896 6 Q CB 1.251 30.051 28.738 0.103 0.000 1.226 6 Q HN 0.711 nan 8.270 nan 0.000 0.463 7 S N -0.091 115.653 115.700 0.072 0.000 2.584 7 S HA 0.354 4.824 4.470 -0.000 0.000 0.270 7 S C 0.570 175.203 174.600 0.054 0.000 1.346 7 S CA -0.596 57.638 58.200 0.057 0.000 1.018 7 S CB 0.610 63.849 63.200 0.065 0.000 0.899 7 S HN 0.720 nan 8.310 nan 0.000 0.542 8 G N 0.716 109.538 108.800 0.037 0.000 2.712 8 G HA2 0.423 4.383 3.960 -0.000 0.000 0.258 8 G HA3 0.423 4.383 3.960 -0.000 0.000 0.258 8 G C -2.671 172.248 174.900 0.033 0.000 1.241 8 G CA -1.265 43.851 45.100 0.028 0.000 0.923 8 G HN 0.602 nan 8.290 nan 0.000 0.548 9 P HA 0.200 nan 4.420 nan 0.000 0.269 9 P C -0.828 176.490 177.300 0.030 0.000 1.209 9 P CA 0.197 63.315 63.100 0.029 0.000 0.776 9 P CB 0.891 32.596 31.700 0.008 0.000 0.876 10 D N 1.076 121.505 120.400 0.049 0.000 2.819 10 D HA 0.513 5.153 4.640 -0.000 0.000 0.232 10 D C -1.809 174.533 176.300 0.069 0.000 1.160 10 D CA -0.482 53.548 54.000 0.050 0.000 0.858 10 D CB 1.235 42.064 40.800 0.048 0.000 1.610 10 D HN 0.056 nan 8.370 nan 0.000 0.481 11 L N 4.039 125.307 121.223 0.075 0.000 2.356 11 L HA 0.772 5.112 4.340 -0.000 0.000 0.277 11 L C -1.243 175.694 176.870 0.111 0.000 0.996 11 L CA -0.598 54.312 54.840 0.117 0.000 0.822 11 L CB 1.437 43.586 42.059 0.150 0.000 1.256 11 L HN 0.282 nan 8.230 nan 0.000 0.413 12 V N 1.365 121.350 119.914 0.118 0.000 3.159 12 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 12 V C -0.634 175.514 176.094 0.089 0.000 1.190 12 V CA -1.089 61.263 62.300 0.087 0.000 1.037 12 V CB 1.894 33.751 31.823 0.057 0.000 1.060 12 V HN 0.741 nan 8.190 nan 0.000 0.437 13 K N 2.024 122.461 120.400 0.061 0.000 2.144 13 K HA 0.563 4.883 4.320 -0.000 0.000 0.270 13 K C -2.660 173.964 176.600 0.040 0.000 1.005 13 K CA -1.785 54.531 56.287 0.048 0.000 0.932 13 K CB 1.085 33.602 32.500 0.030 0.000 1.021 13 K HN 0.559 nan 8.250 nan 0.000 0.462 14 P HA -0.080 nan 4.420 nan 0.000 0.264 14 P C 0.466 177.777 177.300 0.019 0.000 1.183 14 P CA 1.028 64.146 63.100 0.031 0.000 0.763 14 P CB 0.576 32.291 31.700 0.024 0.000 0.807 15 G N 1.246 110.056 108.800 0.016 0.000 2.258 15 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.233 15 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.233 15 G C 0.575 175.477 174.900 0.003 0.000 1.006 15 G CA 0.138 45.242 45.100 0.007 0.000 0.620 15 G HN 0.838 nan 8.290 nan 0.000 0.511 16 A N -0.074 122.751 122.820 0.008 0.000 2.260 16 A HA 0.903 5.223 4.320 -0.000 0.000 0.278 16 A C 0.870 178.451 177.584 -0.005 0.000 1.269 16 A CA 1.175 53.213 52.037 0.002 0.000 0.824 16 A CB 0.568 19.574 19.000 0.009 0.000 1.238 16 A HN 2.148 nan 8.150 nan 0.000 0.507 17 S N -2.293 113.399 115.700 -0.014 0.000 2.618 17 S HA 0.746 5.216 4.470 -0.000 0.000 0.277 17 S C -0.782 173.796 174.600 -0.036 0.000 1.138 17 S CA 0.039 58.220 58.200 -0.030 0.000 0.844 17 S CB 1.120 64.296 63.200 -0.040 0.000 1.127 17 S HN 2.108 nan 8.310 nan 0.000 0.474 18 V N -1.546 118.332 119.914 -0.061 0.000 3.114 18 V HA 0.778 4.898 4.120 -0.000 0.000 0.308 18 V C -1.059 174.979 176.094 -0.093 0.000 1.168 18 V CA -0.983 61.279 62.300 -0.062 0.000 1.015 18 V CB 1.749 33.538 31.823 -0.056 0.000 1.050 18 V HN 1.182 nan 8.190 nan 0.000 0.433 19 K N 2.744 123.106 120.400 -0.064 0.000 2.521 19 K HA 0.653 4.973 4.320 -0.000 0.000 0.248 19 K C -1.268 175.334 176.600 0.003 0.000 0.978 19 K CA -0.623 55.634 56.287 -0.051 0.000 0.947 19 K CB 1.135 33.616 32.500 -0.033 0.000 1.165 19 K HN 0.806 nan 8.250 nan 0.000 0.445 20 I N 3.166 123.699 120.570 -0.062 0.000 2.428 20 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 20 I C 0.497 176.676 176.117 0.104 0.000 1.019 20 I CA -0.245 61.055 61.300 0.000 0.000 1.351 20 I CB 1.671 39.622 38.000 -0.081 0.000 1.412 20 I HN 0.643 nan 8.210 nan 0.000 0.513 21 S N 5.127 120.919 115.700 0.155 0.000 2.704 21 S HA 0.690 5.160 4.470 -0.000 0.000 0.305 21 S C -0.755 173.927 174.600 0.137 0.000 1.107 21 S CA -0.691 57.547 58.200 0.063 0.000 0.993 21 S CB 2.082 65.237 63.200 -0.076 0.000 1.110 21 S HN 0.806 nan 8.310 nan 0.000 0.534 22 c N 2.227 120.829 118.600 0.003 0.000 2.982 22 c HA 0.566 5.136 4.570 -0.000 0.000 0.372 22 c C -0.856 173.180 174.090 -0.091 0.000 1.061 22 c CA -0.550 55.775 56.329 -0.007 0.000 1.309 22 c CB -0.178 42.308 42.510 -0.040 0.000 1.766 22 c HN 1.065 nan 8.230 nan 0.000 0.504 23 K N 4.226 124.565 120.400 -0.101 0.000 2.211 23 K HA 0.739 5.059 4.320 -0.000 0.000 0.275 23 K C -0.123 176.425 176.600 -0.087 0.000 1.024 23 K CA -0.031 56.166 56.287 -0.150 0.000 0.887 23 K CB 1.372 33.783 32.500 -0.148 0.000 1.084 23 K HN 0.856 nan 8.250 nan 0.000 0.463 24 A N 2.733 125.488 122.820 -0.109 0.000 2.304 24 A HA 0.544 4.864 4.320 -0.000 0.000 0.323 24 A C -0.754 176.727 177.584 -0.172 0.000 1.195 24 A CA -0.549 51.475 52.037 -0.020 0.000 0.826 24 A CB 0.932 20.052 19.000 0.200 0.000 1.184 24 A HN 0.790 nan 8.150 nan 0.000 0.496 25 S N 0.621 116.256 115.700 -0.109 0.000 2.618 25 S HA 0.775 5.245 4.470 -0.000 0.000 0.277 25 S C 0.478 175.043 174.600 -0.058 0.000 1.138 25 S CA 0.135 58.255 58.200 -0.132 0.000 0.844 25 S CB 1.302 64.447 63.200 -0.092 0.000 1.127 25 S HN 2.585 nan 8.310 nan 0.000 0.474 26 G N -0.054 108.711 108.800 -0.059 0.000 2.175 26 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.244 26 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.244 26 G C -0.273 174.670 174.900 0.072 0.000 0.982 26 G CA 0.799 45.892 45.100 -0.011 0.000 0.641 26 G HN 2.093 nan 8.290 nan 0.000 0.527 27 Y N -1.356 118.911 120.300 -0.056 0.000 2.670 27 Y HA 0.773 5.323 4.550 -0.000 0.000 0.334 27 Y C -0.033 175.922 175.900 0.092 0.000 1.185 27 Y CA -0.860 57.238 58.100 -0.003 0.000 1.053 27 Y CB 0.832 39.234 38.460 -0.096 0.000 1.298 27 Y HN 0.526 nan 8.280 nan 0.000 0.459 28 S N 2.746 118.604 115.700 0.263 0.000 2.437 28 S HA 0.074 4.544 4.470 -0.000 0.000 0.304 28 S C 0.774 175.466 174.600 0.153 0.000 1.167 28 S CA -0.397 57.903 58.200 0.168 0.000 1.106 28 S CB -0.898 62.430 63.200 0.213 0.000 1.099 28 S HN 0.658 nan 8.310 nan 0.000 0.524 29 F N 5.295 125.079 119.950 -0.277 0.000 2.024 29 F HA -0.206 4.321 4.527 -0.000 0.000 0.296 29 F C 2.469 178.348 175.800 0.130 0.000 1.137 29 F CA 2.596 60.448 58.000 -0.246 0.000 1.200 29 F CB -1.045 37.825 39.000 -0.217 0.000 0.954 29 F HN 0.690 nan 8.300 nan 0.000 0.497 30 S N -1.348 114.327 115.700 -0.041 0.000 2.727 30 S HA -0.047 4.423 4.470 -0.000 0.000 0.226 30 S C 1.158 175.753 174.600 -0.008 0.000 0.963 30 S CA 0.656 58.786 58.200 -0.118 0.000 0.950 30 S CB -1.503 61.723 63.200 0.044 0.000 0.779 30 S HN 0.616 nan 8.310 nan 0.000 0.532 31 T N -2.553 112.047 114.554 0.076 0.000 3.134 31 T HA 0.423 4.773 4.350 -0.000 0.000 0.260 31 T C -0.360 174.223 174.700 -0.194 0.000 1.027 31 T CA -0.492 61.591 62.100 -0.029 0.000 0.913 31 T CB -0.481 68.351 68.868 -0.060 0.000 1.046 31 T HN 0.389 nan 8.240 nan 0.000 0.553 32 Y N -0.274 120.082 120.300 0.093 0.000 2.534 32 Y HA 0.532 5.082 4.550 -0.000 0.000 0.345 32 Y C -0.972 175.055 175.900 0.212 0.000 1.031 32 Y CA -1.931 56.222 58.100 0.089 0.000 1.022 32 Y CB 1.292 39.755 38.460 0.005 0.000 1.292 32 Y HN -0.020 nan 8.280 nan 0.000 0.459 33 Y N 2.326 122.726 120.300 0.165 0.000 2.319 33 Y HA 0.376 4.926 4.550 -0.000 0.000 0.328 33 Y C 0.151 176.191 175.900 0.233 0.000 1.133 33 Y CA -1.349 56.852 58.100 0.168 0.000 1.265 33 Y CB 1.113 39.736 38.460 0.272 0.000 1.218 33 Y HN 0.512 nan 8.280 nan 0.000 0.508 34 M N 3.867 123.615 119.600 0.247 0.000 2.209 34 M HA 0.347 4.827 4.480 -0.000 0.000 0.355 34 M C -1.445 174.951 176.300 0.161 0.000 1.171 34 M CA -0.002 55.386 55.300 0.148 0.000 1.069 34 M CB 0.308 32.925 32.600 0.029 0.000 1.622 34 M HN 0.570 nan 8.290 nan 0.000 0.459 35 H N 2.357 121.325 119.070 -0.170 0.000 2.731 35 H HA 0.653 5.209 4.556 -0.000 0.000 0.368 35 H C -1.748 173.277 175.328 -0.505 0.000 1.168 35 H CA -0.339 55.637 56.048 -0.121 0.000 1.181 35 H CB 1.137 31.001 29.762 0.171 0.000 1.743 35 H HN 0.736 nan 8.280 nan 0.000 0.547 36 W N 0.980 122.206 121.300 -0.124 0.000 2.739 36 W HA 0.623 5.283 4.660 -0.000 0.000 0.331 36 W C -1.118 175.319 176.519 -0.136 0.000 1.049 36 W CA -0.578 56.675 57.345 -0.153 0.000 1.234 36 W CB 1.566 30.899 29.460 -0.211 0.000 1.404 36 W HN 0.226 nan 8.180 nan 0.000 0.477 37 V N 3.058 123.090 119.914 0.196 0.000 2.735 37 V HA 0.484 4.604 4.120 -0.000 0.000 0.310 37 V C -0.434 175.829 176.094 0.281 0.000 1.061 37 V CA -1.565 60.873 62.300 0.230 0.000 0.913 37 V CB 1.829 33.808 31.823 0.262 0.000 1.005 37 V HN 0.421 nan 8.190 nan 0.000 0.428 38 K N 3.378 123.878 120.400 0.167 0.000 2.244 38 K HA 0.638 4.958 4.320 -0.000 0.000 0.260 38 K C -0.989 175.633 176.600 0.035 0.000 0.951 38 K CA -0.529 55.768 56.287 0.016 0.000 0.826 38 K CB 1.939 34.468 32.500 0.050 0.000 1.108 38 K HN 0.823 nan 8.250 nan 0.000 0.433 39 Q N 1.970 121.709 119.800 -0.101 0.000 2.347 39 Q HA 0.295 4.635 4.340 -0.000 0.000 0.271 39 Q C -1.311 174.597 176.000 -0.153 0.000 1.064 39 Q CA -0.627 55.163 55.803 -0.022 0.000 0.800 39 Q CB 1.988 30.783 28.738 0.096 0.000 1.304 39 Q HN 0.594 nan 8.270 nan 0.000 0.438 40 S N 3.130 118.804 115.700 -0.042 0.000 3.334 40 S HA 0.206 4.676 4.470 -0.000 0.000 0.188 40 S C -1.236 173.412 174.600 0.078 0.000 1.404 40 S CA -0.323 57.868 58.200 -0.014 0.000 1.040 40 S CB -0.437 62.802 63.200 0.065 0.000 1.352 40 S HN 0.791 nan 8.310 nan 0.000 0.501 41 H N 0.934 120.002 119.070 -0.004 0.000 2.939 41 H HA -0.132 4.424 4.556 -0.000 0.000 0.313 41 H C 1.116 176.462 175.328 0.029 0.000 0.949 41 H CA 1.007 57.061 56.048 0.010 0.000 1.000 41 H CB -1.176 28.594 29.762 0.014 0.000 1.600 41 H HN 0.938 nan 8.280 nan 0.000 0.344 42 G N 0.509 109.376 108.800 0.111 0.000 2.198 42 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 42 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 42 G C 0.448 175.389 174.900 0.069 0.000 1.042 42 G CA 0.710 45.859 45.100 0.083 0.000 0.791 42 G HN 0.619 nan 8.290 nan 0.000 0.502 43 K N -0.870 119.570 120.400 0.068 0.000 1.740 43 K HA 0.563 4.883 4.320 -0.000 0.000 0.273 43 K C 1.024 177.662 176.600 0.065 0.000 0.796 43 K CA 0.138 56.463 56.287 0.063 0.000 0.535 43 K CB -0.039 32.505 32.500 0.073 0.000 2.513 43 K HN 0.661 nan 8.250 nan 0.000 0.873 44 S N 1.826 117.571 115.700 0.074 0.000 2.563 44 S HA 0.118 4.588 4.470 -0.000 0.000 0.294 44 S C 0.422 175.088 174.600 0.109 0.000 1.279 44 S CA -0.126 58.129 58.200 0.091 0.000 1.069 44 S CB -0.384 62.876 63.200 0.100 0.000 0.828 44 S HN 0.323 nan 8.310 nan 0.000 0.497 45 L N 2.254 123.556 121.223 0.131 0.000 2.322 45 L HA 0.623 4.963 4.340 -0.000 0.000 0.279 45 L C 0.332 177.330 176.870 0.213 0.000 1.036 45 L CA -0.334 54.612 54.840 0.177 0.000 0.807 45 L CB 1.425 43.597 42.059 0.188 0.000 1.226 45 L HN 0.850 nan 8.230 nan 0.000 0.433 46 E N 1.924 122.269 120.200 0.241 0.000 2.287 46 E HA 0.134 4.483 4.350 -0.000 0.000 0.274 46 E C -1.706 175.064 176.600 0.283 0.000 0.896 46 E CA -0.750 55.821 56.400 0.286 0.000 0.788 46 E CB 1.356 31.238 29.700 0.302 0.000 1.244 46 E HN 0.464 nan 8.360 nan 0.000 0.408 47 W N 6.334 127.710 121.300 0.127 0.000 2.181 47 W HA 0.216 4.876 4.660 -0.000 0.000 0.335 47 W C -0.074 176.385 176.519 -0.100 0.000 1.310 47 W CA 0.135 57.527 57.345 0.079 0.000 1.226 47 W CB 0.537 30.105 29.460 0.179 0.000 1.155 47 W HN 0.676 nan 8.180 nan 0.000 0.565 48 I N 3.621 123.745 120.570 -0.743 0.000 3.136 48 I HA 0.420 4.590 4.170 -0.000 0.000 0.262 48 I C 1.313 176.660 176.117 -1.283 0.000 1.132 48 I CA 0.672 61.369 61.300 -1.005 0.000 1.450 48 I CB -0.267 37.290 38.000 -0.738 0.000 1.315 48 I HN 0.573 nan 8.210 nan 0.000 0.460 49 G N 0.900 108.706 108.800 -1.658 0.000 2.317 49 G HA2 0.454 4.414 3.960 -0.000 0.000 0.293 49 G HA3 0.454 4.414 3.960 -0.000 0.000 0.293 49 G C -1.651 172.719 174.900 -0.884 0.000 1.287 49 G CA -0.835 43.288 45.100 -1.628 0.000 0.850 49 G HN 0.259 nan 8.290 nan 0.000 0.515 50 R N -1.795 118.318 120.500 -0.646 0.000 2.831 50 R HA 0.914 5.254 4.340 -0.000 0.000 0.266 50 R C 0.030 176.111 176.300 -0.365 0.000 1.051 50 R CA -0.167 55.608 56.100 -0.542 0.000 0.943 50 R CB 1.522 31.242 30.300 -0.967 0.000 1.228 50 R HN 1.595 nan 8.270 nan 0.000 0.467 51 V N -5.000 114.743 119.914 -0.286 0.000 5.619 51 V HA 0.679 4.799 4.120 -0.000 0.000 0.302 51 V C -2.452 173.379 176.094 -0.439 0.000 1.590 51 V CA -1.230 60.917 62.300 -0.255 0.000 0.752 51 V CB 1.210 32.982 31.823 -0.085 0.000 1.366 51 V HN 0.723 nan 8.190 nan 0.000 0.428 52 P HA 0.359 nan 4.420 nan 0.000 0.328 52 P C 0.433 177.718 177.300 -0.025 0.000 1.148 52 P CA 0.270 63.283 63.100 -0.145 0.000 1.138 52 P CB 1.217 32.636 31.700 -0.467 0.000 1.381 53 D N -0.327 120.059 120.400 -0.024 0.000 2.214 53 D HA -0.032 4.608 4.640 -0.000 0.000 0.217 53 D C 1.426 177.736 176.300 0.017 0.000 0.973 53 D CA 1.043 55.054 54.000 0.019 0.000 0.880 53 D CB -0.475 40.343 40.800 0.031 0.000 1.031 53 D HN 0.108 nan 8.370 nan 0.000 0.468 54 N N -0.307 118.392 118.700 -0.002 0.000 2.383 54 N HA 0.001 4.741 4.740 -0.000 0.000 0.192 54 N C 1.138 176.643 175.510 -0.008 0.000 1.141 54 N CA 0.885 53.936 53.050 0.002 0.000 0.851 54 N CB 0.573 39.066 38.487 0.009 0.000 0.976 54 N HN 0.162 nan 8.380 nan 0.000 0.465 55 G N 0.233 109.022 108.800 -0.019 0.000 2.180 55 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 55 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 55 G C 0.364 175.251 174.900 -0.023 0.000 0.989 55 G CA 0.317 45.413 45.100 -0.008 0.000 0.692 55 G HN 0.689 nan 8.290 nan 0.000 0.526 56 G N 0.328 109.093 108.800 -0.059 0.000 2.364 56 G HA2 0.623 4.583 3.960 -0.000 0.000 0.267 56 G HA3 0.623 4.583 3.960 -0.000 0.000 0.267 56 G C 0.430 175.280 174.900 -0.084 0.000 1.233 56 G CA 0.853 45.925 45.100 -0.046 0.000 0.885 56 G HN 1.192 nan 8.290 nan 0.000 0.490 57 T N -0.876 113.681 114.554 0.006 0.000 2.952 57 T HA 0.730 5.080 4.350 -0.000 0.000 0.286 57 T C -0.090 174.661 174.700 0.085 0.000 1.024 57 T CA -0.847 61.254 62.100 0.001 0.000 1.029 57 T CB 2.090 71.064 68.868 0.176 0.000 1.094 57 T HN 0.513 nan 8.240 nan 0.000 0.515 58 S N 0.368 116.058 115.700 -0.018 0.000 2.571 58 S HA 0.739 5.209 4.470 -0.000 0.000 0.284 58 S C -1.817 172.720 174.600 -0.104 0.000 1.128 58 S CA -0.739 57.540 58.200 0.132 0.000 0.970 58 S CB 0.370 63.702 63.200 0.221 0.000 1.039 58 S HN 0.562 nan 8.310 nan 0.000 0.485 59 F N 2.469 122.414 119.950 -0.008 0.000 2.631 59 F HA 0.551 5.078 4.527 -0.000 0.000 0.328 59 F C 0.284 176.083 175.800 -0.002 0.000 1.067 59 F CA -0.986 56.912 58.000 -0.171 0.000 0.969 59 F CB 1.346 40.309 39.000 -0.060 0.000 1.332 59 F HN 0.516 nan 8.300 nan 0.000 0.490 60 N N 1.830 120.620 118.700 0.151 0.000 2.437 60 N HA 0.099 4.839 4.740 -0.000 0.000 0.259 60 N C 0.800 176.557 175.510 0.412 0.000 0.983 60 N CA -0.025 53.263 53.050 0.397 0.000 0.937 60 N CB 1.159 39.911 38.487 0.442 0.000 1.122 60 N HN 0.658 nan 8.380 nan 0.000 0.499 61 Q N 2.903 122.892 119.800 0.314 0.000 2.191 61 Q HA -0.342 3.998 4.340 -0.000 0.000 0.220 61 Q C 0.947 177.026 176.000 0.130 0.000 1.076 61 Q CA 2.119 58.036 55.803 0.191 0.000 0.945 61 Q CB -0.206 28.620 28.738 0.147 0.000 1.081 61 Q HN 0.704 nan 8.270 nan 0.000 0.460 62 K N -0.330 120.117 120.400 0.078 0.000 2.286 62 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 62 K C 2.044 178.433 176.600 -0.352 0.000 1.045 62 K CA 1.320 57.479 56.287 -0.213 0.000 0.935 62 K CB -0.329 31.889 32.500 -0.471 0.000 0.737 62 K HN 0.238 nan 8.250 nan 0.000 0.460 63 F N 0.685 120.690 119.950 0.092 0.000 2.317 63 F HA -0.014 4.513 4.527 -0.000 0.000 0.293 63 F C 2.215 178.022 175.800 0.012 0.000 1.085 63 F CA 0.547 58.603 58.000 0.092 0.000 1.390 63 F CB -0.337 38.770 39.000 0.178 0.000 1.077 63 F HN -0.063 nan 8.300 nan 0.000 0.517 64 K N 1.087 121.520 120.400 0.056 0.000 2.026 64 K HA -0.284 4.036 4.320 -0.000 0.000 0.225 64 K C 1.987 178.421 176.600 -0.276 0.000 0.925 64 K CA 2.228 58.352 56.287 -0.271 0.000 1.000 64 K CB -1.461 30.910 32.500 -0.215 0.000 0.806 64 K HN 0.287 nan 8.250 nan 0.000 0.500 65 G N -0.845 107.865 108.800 -0.150 0.000 2.776 65 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.209 65 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.209 65 G C 1.405 176.269 174.900 -0.059 0.000 1.145 65 G CA 0.879 45.910 45.100 -0.115 0.000 0.791 65 G HN 0.446 nan 8.290 nan 0.000 0.530 66 K N 0.081 120.477 120.400 -0.007 0.000 2.121 66 K HA 0.437 4.757 4.320 -0.000 0.000 0.203 66 K C 1.259 177.886 176.600 0.044 0.000 1.041 66 K CA 0.671 56.981 56.287 0.039 0.000 0.969 66 K CB 0.081 32.642 32.500 0.102 0.000 0.799 66 K HN 0.136 nan 8.250 nan 0.000 0.456 67 A N 0.842 123.736 122.820 0.123 0.000 2.301 67 A HA 0.548 4.868 4.320 -0.000 0.000 0.312 67 A C -0.996 176.665 177.584 0.128 0.000 1.182 67 A CA -0.513 51.567 52.037 0.072 0.000 0.826 67 A CB 0.535 19.561 19.000 0.044 0.000 1.134 67 A HN 0.271 nan 8.150 nan 0.000 0.501 68 I N 3.032 123.606 120.570 0.007 0.000 2.428 68 I HA 0.222 4.392 4.170 -0.000 0.000 0.279 68 I C -0.431 175.677 176.117 -0.015 0.000 1.040 68 I CA 0.193 61.513 61.300 0.034 0.000 1.171 68 I CB 1.096 39.080 38.000 -0.026 0.000 1.312 68 I HN 0.509 nan 8.210 nan 0.000 0.470 69 L N 5.626 126.878 121.223 0.048 0.000 2.313 69 L HA 0.500 4.840 4.340 -0.000 0.000 0.282 69 L C 0.342 177.234 176.870 0.036 0.000 1.092 69 L CA 0.031 54.836 54.840 -0.057 0.000 0.831 69 L CB 0.563 42.531 42.059 -0.151 0.000 1.159 69 L HN 0.474 nan 8.230 nan 0.000 0.442 70 T N 2.277 116.878 114.554 0.078 0.000 2.901 70 T HA 0.715 5.065 4.350 -0.000 0.000 0.293 70 T C -0.810 174.041 174.700 0.252 0.000 1.084 70 T CA -0.378 61.803 62.100 0.135 0.000 1.008 70 T CB 2.704 71.628 68.868 0.093 0.000 1.170 70 T HN 0.237 nan 8.240 nan 0.000 0.509 71 V N 1.869 121.935 119.914 0.253 0.000 2.851 71 V HA 0.459 4.579 4.120 -0.000 0.000 0.307 71 V C -1.293 174.972 176.094 0.285 0.000 1.129 71 V CA -0.881 61.615 62.300 0.326 0.000 0.932 71 V CB 2.178 34.193 31.823 0.319 0.000 1.024 71 V HN 0.880 nan 8.190 nan 0.000 0.426 72 D N 2.914 123.486 120.400 0.288 0.000 2.479 72 D HA 0.272 4.912 4.640 -0.000 0.000 0.247 72 D C 0.887 177.233 176.300 0.075 0.000 1.119 72 D CA -0.380 53.731 54.000 0.185 0.000 0.922 72 D CB 1.254 42.209 40.800 0.259 0.000 1.014 72 D HN 0.508 nan 8.370 nan 0.000 0.510 73 K N 0.566 121.058 120.400 0.153 0.000 2.286 73 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 73 K C 1.339 177.962 176.600 0.039 0.000 1.045 73 K CA 1.133 57.535 56.287 0.191 0.000 0.935 73 K CB 0.365 32.981 32.500 0.194 0.000 0.737 73 K HN 0.178 nan 8.250 nan 0.000 0.460 74 S N -0.831 114.866 115.700 -0.006 0.000 2.456 74 S HA 0.015 4.484 4.470 -0.000 0.000 0.224 74 S C 1.455 175.997 174.600 -0.098 0.000 1.035 74 S CA 0.511 58.690 58.200 -0.035 0.000 0.940 74 S CB 0.496 63.692 63.200 -0.007 0.000 0.799 74 S HN 0.180 nan 8.310 nan 0.000 0.508 75 S N 1.164 116.787 115.700 -0.128 0.000 2.575 75 S HA 0.224 4.694 4.470 -0.000 0.000 0.215 75 S C 0.710 175.108 174.600 -0.337 0.000 0.966 75 S CA 0.084 58.188 58.200 -0.160 0.000 0.911 75 S CB 0.105 63.261 63.200 -0.074 0.000 0.780 75 S HN 0.385 nan 8.310 nan 0.000 0.514 76 S N 1.512 116.870 115.700 -0.570 0.000 3.706 76 S HA -0.147 4.323 4.470 -0.000 0.000 0.363 76 S C -0.311 173.596 174.600 -1.156 0.000 0.999 76 S CA 0.718 58.208 58.200 -1.184 0.000 1.143 76 S CB -1.503 61.304 63.200 -0.655 0.000 0.902 76 S HN 0.618 nan 8.310 nan 0.000 0.476 77 T N 1.709 115.746 114.554 -0.863 0.000 2.881 77 T HA 0.722 5.072 4.350 -0.000 0.000 0.290 77 T C -0.219 174.302 174.700 -0.298 0.000 1.000 77 T CA 0.095 61.879 62.100 -0.527 0.000 0.978 77 T CB 1.843 70.404 68.868 -0.512 0.000 0.997 77 T HN 0.666 nan 8.240 nan 0.000 0.443 78 A N 2.721 125.492 122.820 -0.083 0.000 2.312 78 A HA 0.830 5.150 4.320 -0.000 0.000 0.326 78 A C -1.479 176.141 177.584 0.060 0.000 1.172 78 A CA -0.581 51.569 52.037 0.188 0.000 0.821 78 A CB 0.509 19.745 19.000 0.393 0.000 1.166 78 A HN 0.803 nan 8.150 nan 0.000 0.493 79 Y N 0.376 120.822 120.300 0.244 0.000 2.485 79 Y HA 0.644 5.194 4.550 -0.000 0.000 0.345 79 Y C 0.049 175.827 175.900 -0.204 0.000 0.998 79 Y CA -0.572 57.566 58.100 0.063 0.000 1.059 79 Y CB 2.382 40.843 38.460 0.001 0.000 1.234 79 Y HN 0.701 nan 8.280 nan 0.000 0.461 80 M N 3.144 122.533 119.600 -0.352 0.000 2.259 80 M HA 0.398 4.878 4.480 -0.000 0.000 0.304 80 M C -1.381 174.684 176.300 -0.391 0.000 1.019 80 M CA -0.352 54.536 55.300 -0.686 0.000 0.922 80 M CB 1.655 33.337 32.600 -1.531 0.000 1.600 80 M HN 0.862 nan 8.290 nan 0.000 0.433 81 E N 4.874 124.912 120.200 -0.270 0.000 2.235 81 E HA 0.836 5.186 4.350 -0.000 0.000 0.265 81 E C -1.880 174.609 176.600 -0.184 0.000 0.940 81 E CA -0.668 55.620 56.400 -0.187 0.000 0.819 81 E CB 1.695 31.322 29.700 -0.122 0.000 1.206 81 E HN 0.802 nan 8.360 nan 0.000 0.409 82 L N 1.900 123.131 121.223 0.013 0.000 2.735 82 L HA 0.262 4.602 4.340 -0.000 0.000 0.258 82 L C -0.474 176.420 176.870 0.041 0.000 0.920 82 L CA -0.704 54.156 54.840 0.034 0.000 0.958 82 L CB 1.946 44.026 42.059 0.036 0.000 1.499 82 L HN 0.795 nan 8.230 nan 0.000 0.441 83 T N -2.948 111.639 114.554 0.056 0.000 2.841 83 T HA 0.392 4.742 4.350 -0.000 0.000 0.276 83 T C 0.980 175.725 174.700 0.075 0.000 1.003 83 T CA 0.090 62.222 62.100 0.053 0.000 0.995 83 T CB 1.626 70.519 68.868 0.043 0.000 1.260 83 T HN 0.614 nan 8.240 nan 0.000 0.581 84 S N -0.598 115.144 115.700 0.070 0.000 2.489 84 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 84 S C 1.108 175.768 174.600 0.100 0.000 0.995 84 S CA 0.093 58.346 58.200 0.087 0.000 0.934 84 S CB -0.402 62.840 63.200 0.071 0.000 0.771 84 S HN 0.677 nan 8.310 nan 0.000 0.522 85 E N 1.429 121.683 120.200 0.090 0.000 2.445 85 E HA 0.120 4.470 4.350 -0.000 0.000 0.189 85 E C -0.075 176.604 176.600 0.132 0.000 1.069 85 E CA 0.165 56.625 56.400 0.099 0.000 0.871 85 E CB -0.094 29.651 29.700 0.076 0.000 0.991 85 E HN 0.535 nan 8.360 nan 0.000 0.481 86 D N -0.026 120.465 120.400 0.151 0.000 2.340 86 D HA 0.041 4.681 4.640 -0.000 0.000 0.217 86 D C -0.166 176.292 176.300 0.264 0.000 1.081 86 D CA 0.169 54.300 54.000 0.218 0.000 0.842 86 D CB 0.336 41.244 40.800 0.180 0.000 0.934 86 D HN -0.182 nan 8.370 nan 0.000 0.511 87 S N 0.575 116.396 115.700 0.201 0.000 2.439 87 S HA 0.678 5.148 4.470 -0.000 0.000 0.282 87 S C 0.100 174.798 174.600 0.163 0.000 1.170 87 S CA -0.378 57.949 58.200 0.211 0.000 1.054 87 S CB 1.156 64.476 63.200 0.200 0.000 0.956 87 S HN 0.311 nan 8.310 nan 0.000 0.490 88 A N 3.417 126.246 122.820 0.014 0.000 2.573 88 A HA 0.723 5.043 4.320 -0.000 0.000 0.310 88 A C -1.586 175.599 177.584 -0.665 0.000 1.142 88 A CA -0.598 51.232 52.037 -0.346 0.000 0.620 88 A CB 0.606 19.358 19.000 -0.413 0.000 1.382 88 A HN 0.505 nan 8.150 nan 0.000 0.545 89 V N 0.664 120.060 119.914 -0.864 0.000 2.435 89 V HA 0.557 4.677 4.120 -0.000 0.000 0.290 89 V C -1.465 174.099 176.094 -0.883 0.000 1.030 89 V CA -0.209 61.637 62.300 -0.756 0.000 0.881 89 V CB 0.980 32.398 31.823 -0.675 0.000 0.983 89 V HN 0.641 nan 8.190 nan 0.000 0.445 90 Y N 4.138 124.233 120.300 -0.342 0.000 2.352 90 Y HA 0.691 5.241 4.550 -0.000 0.000 0.339 90 Y C -0.447 175.328 175.900 -0.208 0.000 0.992 90 Y CA -0.705 57.298 58.100 -0.162 0.000 1.100 90 Y CB 1.444 39.925 38.460 0.035 0.000 1.192 90 Y HN 0.522 nan 8.280 nan 0.000 0.458 91 Y N 0.995 121.477 120.300 0.303 0.000 2.562 91 Y HA 0.601 5.151 4.550 -0.000 0.000 0.343 91 Y C -0.239 175.545 175.900 -0.194 0.000 1.025 91 Y CA -1.779 56.395 58.100 0.122 0.000 1.082 91 Y CB 1.747 40.332 38.460 0.208 0.000 1.264 91 Y HN 0.704 nan 8.280 nan 0.000 0.478 92 c N 0.871 119.281 118.600 -0.316 0.000 2.344 92 c HA 0.980 5.550 4.570 -0.000 0.000 0.326 92 c C -0.480 173.251 174.090 -0.598 0.000 1.201 92 c CA -0.718 55.044 56.329 -0.945 0.000 1.410 92 c CB -0.646 41.090 42.510 -1.291 0.000 2.070 92 c HN 0.960 nan 8.230 nan 0.000 0.445 93 A N 4.901 127.264 122.820 -0.761 0.000 2.343 93 A HA 0.874 5.194 4.320 -0.000 0.000 0.316 93 A C -0.113 177.166 177.584 -0.508 0.000 1.104 93 A CA -0.721 50.800 52.037 -0.860 0.000 0.768 93 A CB 0.854 18.717 19.000 -1.895 0.000 1.213 93 A HN 1.136 nan 8.150 nan 0.000 0.456 94 R N 2.044 122.349 120.500 -0.325 0.000 2.340 94 R HA 0.570 4.910 4.340 -0.000 0.000 0.300 94 R C -0.342 175.888 176.300 -0.117 0.000 1.069 94 R CA -0.327 55.679 56.100 -0.156 0.000 0.984 94 R CB 0.857 30.998 30.300 -0.265 0.000 1.003 94 R HN 0.653 nan 8.270 nan 0.000 0.459 95 R N 2.257 122.750 120.500 -0.011 0.000 2.407 95 R HA 0.065 4.405 4.340 -0.000 0.000 0.303 95 R C 0.089 176.394 176.300 0.009 0.000 0.981 95 R CA -0.567 55.480 56.100 -0.088 0.000 0.905 95 R CB 0.974 31.085 30.300 -0.315 0.000 1.099 95 R HN 1.002 nan 8.270 nan 0.000 0.459 96 D N 2.499 122.899 120.400 -0.000 0.000 2.125 96 D HA -0.071 4.569 4.640 -0.000 0.000 0.266 96 D C 0.066 176.281 176.300 -0.141 0.000 1.124 96 D CA 1.006 55.050 54.000 0.074 0.000 0.913 96 D CB 0.068 40.953 40.800 0.141 0.000 0.964 96 D HN 0.481 nan 8.370 nan 0.000 0.370 97 D N -2.183 118.023 120.400 -0.324 0.000 2.403 97 D HA 0.078 4.718 4.640 -0.000 0.000 0.280 97 D C 1.532 177.412 176.300 -0.698 0.000 1.091 97 D CA 0.285 53.909 54.000 -0.628 0.000 0.884 97 D CB 0.252 40.455 40.800 -0.996 0.000 1.427 97 D HN 0.288 nan 8.370 nan 0.000 0.504 98 Y N -0.135 120.103 120.300 -0.104 0.000 2.673 98 Y HA 0.163 4.713 4.550 -0.000 0.000 0.278 98 Y C 0.773 176.592 175.900 -0.135 0.000 1.127 98 Y CA -0.472 57.538 58.100 -0.151 0.000 1.261 98 Y CB 0.013 38.347 38.460 -0.211 0.000 1.412 98 Y HN -0.085 nan 8.280 nan 0.000 0.496 99 Y N -2.262 117.944 120.300 -0.157 0.000 2.773 99 Y HA 0.646 5.196 4.550 -0.000 0.000 0.323 99 Y C -1.424 174.258 175.900 -0.365 0.000 1.183 99 Y CA -3.952 53.963 58.100 -0.309 0.000 1.144 99 Y CB -0.206 38.181 38.460 -0.122 0.000 1.340 99 Y HN -0.167 nan 8.280 nan 0.000 0.531 100 F N 2.726 122.488 119.950 -0.313 0.000 2.377 100 F HA 0.236 4.763 4.527 -0.000 0.000 0.360 100 F C 0.981 176.288 175.800 -0.822 0.000 1.147 100 F CA -1.088 56.567 58.000 -0.575 0.000 1.170 100 F CB 0.125 38.728 39.000 -0.662 0.000 1.339 100 F HN 0.575 nan 8.300 nan 0.000 0.552 101 D N 1.205 121.170 120.400 -0.725 0.000 2.234 101 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 101 D C -0.007 175.745 176.300 -0.914 0.000 0.962 101 D CA 0.933 54.384 54.000 -0.915 0.000 0.855 101 D CB -0.127 40.345 40.800 -0.548 0.000 0.951 101 D HN 0.194 nan 8.370 nan 0.000 0.500 102 F N -0.966 118.833 119.950 -0.252 0.000 2.556 102 F HA 0.480 5.007 4.527 -0.000 0.000 0.314 102 F C -0.849 174.847 175.800 -0.174 0.000 1.106 102 F CA -1.145 56.775 58.000 -0.134 0.000 0.911 102 F CB 1.547 40.420 39.000 -0.212 0.000 1.190 102 F HN -0.256 nan 8.300 nan 0.000 0.448 103 W N 0.962 122.235 121.300 -0.045 0.000 2.799 103 W HA 0.713 5.373 4.660 -0.000 0.000 0.349 103 W C 0.269 176.755 176.519 -0.056 0.000 1.100 103 W CA -1.168 56.099 57.345 -0.130 0.000 1.174 103 W CB 1.534 30.850 29.460 -0.241 0.000 1.427 103 W HN 0.675 nan 8.180 nan 0.000 0.547 104 G N 1.088 110.002 108.800 0.190 0.000 2.504 104 G HA2 0.252 4.212 3.960 -0.000 0.000 0.288 104 G HA3 0.252 4.212 3.960 -0.000 0.000 0.288 104 G C 0.594 175.645 174.900 0.252 0.000 1.182 104 G CA -0.428 44.766 45.100 0.156 0.000 0.894 104 G HN 0.508 nan 8.290 nan 0.000 0.521 105 Q N 0.273 120.183 119.800 0.184 0.000 2.500 105 Q HA 0.184 4.524 4.340 -0.000 0.000 0.213 105 Q C 0.838 176.996 176.000 0.263 0.000 0.974 105 Q CA 1.027 56.943 55.803 0.188 0.000 0.918 105 Q CB -0.588 28.214 28.738 0.108 0.000 0.980 105 Q HN 1.842 nan 8.270 nan 0.000 0.505 106 G N -0.164 108.797 108.800 0.269 0.000 2.690 106 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 106 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 106 G C -0.976 173.923 174.900 -0.002 0.000 1.277 106 G CA -0.280 44.847 45.100 0.045 0.000 0.799 106 G HN 0.242 nan 8.290 nan 0.000 0.613 107 T N 0.877 115.401 114.554 -0.050 0.000 2.881 107 T HA 0.607 4.957 4.350 -0.000 0.000 0.291 107 T C 0.067 174.779 174.700 0.021 0.000 0.990 107 T CA 0.098 62.223 62.100 0.043 0.000 0.976 107 T CB 1.650 70.599 68.868 0.136 0.000 0.970 107 T HN 0.958 nan 8.240 nan 0.000 0.438 108 S N 2.829 118.540 115.700 0.019 0.000 2.489 108 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 108 S C -0.577 174.092 174.600 0.115 0.000 1.230 108 S CA -0.675 57.545 58.200 0.033 0.000 1.053 108 S CB 0.061 63.305 63.200 0.074 0.000 0.955 108 S HN 0.539 nan 8.310 nan 0.000 0.488 109 L N 5.283 126.609 121.223 0.172 0.000 2.362 109 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 109 L C -0.569 176.424 176.870 0.206 0.000 0.998 109 L CA 0.130 55.097 54.840 0.212 0.000 0.820 109 L CB 2.088 44.349 42.059 0.336 0.000 1.270 109 L HN 0.559 nan 8.230 nan 0.000 0.415 110 T N 4.615 119.266 114.554 0.163 0.000 2.791 110 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 110 T C -0.795 174.017 174.700 0.186 0.000 0.999 110 T CA -0.335 61.867 62.100 0.170 0.000 0.952 110 T CB 1.192 70.124 68.868 0.107 0.000 0.938 110 T HN 0.329 nan 8.240 nan 0.000 0.444 111 V N 3.419 123.446 119.914 0.188 0.000 2.328 111 V HA 0.752 4.872 4.120 -0.000 0.000 0.278 111 V C 0.145 176.341 176.094 0.171 0.000 1.021 111 V CA -0.356 62.040 62.300 0.160 0.000 0.838 111 V CB 1.054 32.956 31.823 0.131 0.000 0.999 111 V HN 0.891 nan 8.190 nan 0.000 0.447 112 S N 2.638 118.441 115.700 0.171 0.000 2.565 112 S HA 0.392 4.862 4.470 -0.000 0.000 0.269 112 S C 0.680 175.302 174.600 0.037 0.000 1.153 112 S CA -0.205 58.068 58.200 0.123 0.000 0.835 112 S CB 2.284 65.628 63.200 0.239 0.000 1.122 112 S HN 0.608 nan 8.310 nan 0.000 0.462 113 S N 1.377 117.052 115.700 -0.041 0.000 2.528 113 S HA 0.294 4.764 4.470 -0.000 0.000 0.219 113 S C 0.841 175.350 174.600 -0.152 0.000 0.985 113 S CA 0.320 58.480 58.200 -0.066 0.000 0.914 113 S CB -0.114 63.049 63.200 -0.061 0.000 0.776 113 S HN 0.948 nan 8.310 nan 0.000 0.526 114 A N 2.735 125.359 122.820 -0.326 0.000 2.462 114 A HA 0.350 4.670 4.320 -0.000 0.000 0.243 114 A C 0.295 177.631 177.584 -0.413 0.000 1.076 114 A CA -0.156 51.538 52.037 -0.571 0.000 0.773 114 A CB 0.256 18.494 19.000 -1.271 0.000 1.010 114 A HN 0.067 nan 8.150 nan 0.000 0.493 115 K N 1.715 121.973 120.400 -0.237 0.000 2.144 115 K HA 0.335 4.655 4.320 -0.000 0.000 0.270 115 K C 0.720 177.380 176.600 0.100 0.000 1.005 115 K CA -0.172 56.092 56.287 -0.037 0.000 0.932 115 K CB 0.652 33.143 32.500 -0.014 0.000 1.021 115 K HN 0.836 nan 8.250 nan 0.000 0.462 116 T N -0.692 113.997 114.554 0.226 0.000 2.926 116 T HA 0.262 4.612 4.350 -0.000 0.000 0.307 116 T C -0.177 174.679 174.700 0.260 0.000 1.059 116 T CA -0.071 62.236 62.100 0.345 0.000 1.122 116 T CB 0.196 69.230 68.868 0.277 0.000 0.972 116 T HN 0.430 nan 8.240 nan 0.000 0.545 117 T N 5.174 119.924 114.554 0.327 0.000 2.993 117 T HA 0.525 4.875 4.350 -0.000 0.000 0.312 117 T C -2.878 171.975 174.700 0.255 0.000 1.115 117 T CA -0.991 61.248 62.100 0.232 0.000 1.027 117 T CB 2.107 71.082 68.868 0.178 0.000 1.116 117 T HN 0.618 nan 8.240 nan 0.000 0.464 118 P HA 0.379 nan 4.420 nan 0.000 0.274 118 P C -2.873 174.464 177.300 0.060 0.000 1.237 118 P CA -1.597 61.594 63.100 0.151 0.000 0.793 118 P CB -0.145 31.618 31.700 0.105 0.000 0.977 119 P HA 0.234 nan 4.420 nan 0.000 0.282 119 P C -0.669 176.566 177.300 -0.108 0.000 1.259 119 P CA -0.477 62.590 63.100 -0.055 0.000 0.826 119 P CB 0.587 32.150 31.700 -0.229 0.000 1.064 120 S N 0.469 116.077 115.700 -0.153 0.000 2.474 120 S HA 0.308 4.778 4.470 -0.000 0.000 0.320 120 S C -0.070 174.120 174.600 -0.684 0.000 1.067 120 S CA -0.607 57.373 58.200 -0.366 0.000 1.127 120 S CB 0.050 63.085 63.200 -0.275 0.000 0.971 120 S HN 0.137 nan 8.310 nan 0.000 0.472 121 V N 5.055 124.632 119.914 -0.562 0.000 2.408 121 V HA 0.284 4.404 4.120 -0.000 0.000 0.267 121 V C -0.941 174.860 176.094 -0.488 0.000 1.047 121 V CA -0.401 61.630 62.300 -0.448 0.000 0.937 121 V CB -0.443 31.228 31.823 -0.253 0.000 0.999 121 V HN 0.680 nan 8.190 nan 0.000 0.472 122 Y N 6.751 127.053 120.300 0.003 0.000 2.352 122 Y HA 0.501 5.051 4.550 -0.000 0.000 0.339 122 Y C -2.058 173.856 175.900 0.024 0.000 0.992 122 Y CA -3.427 54.684 58.100 0.017 0.000 1.100 122 Y CB 1.699 40.175 38.460 0.028 0.000 1.192 122 Y HN 0.425 nan 8.280 nan 0.000 0.458 123 P HA 0.261 nan 4.420 nan 0.000 0.287 123 P C -0.948 176.440 177.300 0.147 0.000 1.281 123 P CA -0.224 62.962 63.100 0.144 0.000 0.781 123 P CB 1.246 33.026 31.700 0.134 0.000 0.903 124 L N 3.049 124.354 121.223 0.137 0.000 2.353 124 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 124 L C 0.904 177.800 176.870 0.043 0.000 1.085 124 L CA -0.720 54.178 54.840 0.096 0.000 0.938 124 L CB 0.639 42.757 42.059 0.098 0.000 1.312 124 L HN 0.333 nan 8.230 nan 0.000 0.429 125 A N 4.089 126.946 122.820 0.062 0.000 2.286 125 A HA 0.757 5.077 4.320 -0.000 0.000 0.286 125 A C -2.283 175.327 177.584 0.044 0.000 1.097 125 A CA -1.298 50.763 52.037 0.039 0.000 0.821 125 A CB 0.117 19.255 19.000 0.230 0.000 1.076 125 A HN 0.366 nan 8.150 nan 0.000 0.490 126 P HA 0.184 nan 4.420 nan 0.000 0.270 126 P C 0.820 178.177 177.300 0.095 0.000 1.223 126 P CA -0.341 62.792 63.100 0.055 0.000 0.785 126 P CB 0.680 32.428 31.700 0.079 0.000 0.923 127 V N 1.321 121.274 119.914 0.066 0.000 2.450 127 V HA 0.084 4.204 4.120 -0.000 0.000 0.222 127 V C 0.102 176.235 176.094 0.066 0.000 1.102 127 V CA 1.113 63.450 62.300 0.061 0.000 1.102 127 V CB 0.019 31.865 31.823 0.039 0.000 0.715 127 V HN 0.551 nan 8.190 nan 0.000 0.491 128 C N 1.223 120.553 119.300 0.050 0.000 3.482 128 C HA 0.817 5.277 4.460 -0.000 0.000 0.208 128 C C 0.758 175.771 174.990 0.039 0.000 1.306 128 C CA -0.117 58.929 59.018 0.047 0.000 1.254 128 C CB -0.793 26.969 27.740 0.036 0.000 1.832 128 C HN 1.253 nan 8.230 nan 0.000 0.554 129 G N 0.958 109.785 108.800 0.045 0.000 3.405 129 G HA2 0.101 4.061 3.960 -0.000 0.000 0.246 129 G HA3 0.101 4.061 3.960 -0.000 0.000 0.246 129 G C 0.687 175.604 174.900 0.029 0.000 1.852 129 G CA 0.015 45.136 45.100 0.036 0.000 1.510 129 G HN 1.764 nan 8.290 nan 0.000 0.570 130 G N 1.400 110.213 108.800 0.022 0.000 2.019 130 G HA2 0.301 4.261 3.960 -0.000 0.000 0.240 130 G HA3 0.301 4.261 3.960 -0.000 0.000 0.240 130 G C 0.329 175.236 174.900 0.011 0.000 0.699 130 G CA 2.146 47.254 45.100 0.015 0.000 1.045 130 G HN 1.759 nan 8.290 nan 0.000 0.365 131 T N -0.423 114.137 114.554 0.010 0.000 2.717 131 T HA 0.422 4.772 4.350 -0.000 0.000 0.315 131 T C 1.057 175.761 174.700 0.008 0.000 1.746 131 T CA 0.009 62.113 62.100 0.007 0.000 1.001 131 T CB 0.938 69.809 68.868 0.006 0.000 1.673 131 T HN 0.150 nan 8.240 nan 0.000 0.498 132 T N 0.095 114.653 114.554 0.006 0.000 2.990 132 T HA 0.572 4.922 4.350 -0.000 0.000 0.237 132 T C 0.900 175.605 174.700 0.008 0.000 1.009 132 T CA 0.774 62.878 62.100 0.007 0.000 1.195 132 T CB -0.162 68.709 68.868 0.005 0.000 0.885 132 T HN 1.016 nan 8.240 nan 0.000 0.424 133 G N -0.745 108.059 108.800 0.007 0.000 2.494 133 G HA2 0.420 4.380 3.960 -0.000 0.000 0.308 133 G HA3 0.420 4.380 3.960 -0.000 0.000 0.308 133 G C -0.291 174.611 174.900 0.003 0.000 1.263 133 G CA 0.452 45.556 45.100 0.007 0.000 0.840 133 G HN 0.299 nan 8.290 nan 0.000 0.479 134 S N -1.510 114.192 115.700 0.003 0.000 3.482 134 S HA -0.147 4.323 4.470 -0.000 0.000 0.294 134 S C 0.543 175.139 174.600 -0.005 0.000 1.244 134 S CA 1.803 60.002 58.200 -0.002 0.000 0.911 134 S CB -1.678 61.519 63.200 -0.005 0.000 1.070 134 S HN 2.443 nan 8.310 nan 0.000 0.614 135 S N -1.234 114.469 115.700 0.004 0.000 3.551 135 S HA -0.080 4.390 4.470 -0.000 0.000 0.547 135 S C -0.111 174.492 174.600 0.006 0.000 0.699 135 S CA 0.333 58.542 58.200 0.015 0.000 1.399 135 S CB -1.448 61.764 63.200 0.019 0.000 0.922 135 S HN 1.969 nan 8.310 nan 0.000 0.818 136 V N 0.658 120.577 119.914 0.007 0.000 3.964 136 V HA -0.207 3.913 4.120 -0.000 0.000 0.444 136 V C 0.811 176.837 176.094 -0.113 0.000 0.680 136 V CA 1.266 63.554 62.300 -0.020 0.000 1.854 136 V CB -1.743 30.090 31.823 0.018 0.000 2.264 136 V HN 0.932 nan 8.190 nan 0.000 0.491 137 T N 6.461 120.946 114.554 -0.115 0.000 2.922 137 T HA 0.817 5.167 4.350 -0.000 0.000 0.285 137 T C 0.064 174.619 174.700 -0.241 0.000 1.005 137 T CA -0.489 61.513 62.100 -0.163 0.000 1.061 137 T CB 1.653 70.472 68.868 -0.081 0.000 1.007 137 T HN 0.501 nan 8.240 nan 0.000 0.502 138 L N 0.459 121.502 121.223 -0.301 0.000 2.327 138 L HA 0.888 5.228 4.340 -0.000 0.000 0.258 138 L C 0.371 177.171 176.870 -0.117 0.000 1.024 138 L CA -1.020 53.641 54.840 -0.298 0.000 0.825 138 L CB 2.427 44.196 42.059 -0.484 0.000 1.386 138 L HN 0.843 nan 8.230 nan 0.000 0.417 139 G N -0.701 108.172 108.800 0.122 0.000 2.687 139 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 139 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 139 G C -2.275 172.885 174.900 0.433 0.000 1.420 139 G CA -0.344 44.969 45.100 0.355 0.000 0.796 139 G HN 0.570 nan 8.290 nan 0.000 0.485 140 c N -0.173 118.632 118.600 0.343 0.000 2.551 140 c HA 0.639 5.209 4.570 -0.000 0.000 0.332 140 c C -0.880 173.282 174.090 0.121 0.000 1.139 140 c CA -0.583 55.821 56.329 0.124 0.000 1.328 140 c CB 0.608 43.033 42.510 -0.141 0.000 1.903 140 c HN 0.761 nan 8.230 nan 0.000 0.459 141 L N 6.187 127.479 121.223 0.115 0.000 2.277 141 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 141 L C -0.538 176.364 176.870 0.053 0.000 1.028 141 L CA 0.114 55.030 54.840 0.127 0.000 0.835 141 L CB 1.120 43.296 42.059 0.194 0.000 1.215 141 L HN 0.497 nan 8.230 nan 0.000 0.425 142 V N 5.970 125.902 119.914 0.030 0.000 2.368 142 V HA 0.412 4.532 4.120 -0.000 0.000 0.266 142 V C 0.068 176.227 176.094 0.108 0.000 1.045 142 V CA -0.458 61.827 62.300 -0.025 0.000 0.899 142 V CB 0.436 32.206 31.823 -0.089 0.000 1.006 142 V HN 0.817 nan 8.190 nan 0.000 0.470 143 K N 3.213 123.659 120.400 0.075 0.000 2.464 143 K HA 0.772 5.092 4.320 -0.000 0.000 0.253 143 K C 0.252 176.935 176.600 0.139 0.000 0.933 143 K CA -0.212 56.168 56.287 0.154 0.000 0.801 143 K CB 2.203 34.800 32.500 0.163 0.000 1.271 143 K HN 0.882 nan 8.250 nan 0.000 0.430 144 G N 1.837 110.717 108.800 0.132 0.000 2.165 144 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 144 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 144 G C -0.829 174.145 174.900 0.123 0.000 1.035 144 G CA 0.541 45.694 45.100 0.088 0.000 0.744 144 G HN 0.825 nan 8.290 nan 0.000 0.501 145 Y N -2.360 117.952 120.300 0.020 0.000 2.487 145 Y HA 0.817 5.367 4.550 -0.000 0.000 0.337 145 Y C 0.647 176.665 175.900 0.196 0.000 1.076 145 Y CA -2.224 55.861 58.100 -0.024 0.000 1.115 145 Y CB 1.225 39.459 38.460 -0.377 0.000 1.235 145 Y HN 0.126 nan 8.280 nan 0.000 0.468 146 F N 2.327 122.345 119.950 0.113 0.000 2.399 146 F HA 0.515 5.042 4.527 -0.000 0.000 0.282 146 F C -2.135 173.879 175.800 0.357 0.000 1.027 146 F CA -1.296 56.795 58.000 0.150 0.000 1.333 146 F CB -0.767 38.306 39.000 0.121 0.000 1.132 146 F HN 0.351 nan 8.300 nan 0.000 0.590 147 P HA -0.031 nan 4.420 nan 0.000 0.254 147 P C 0.553 177.914 177.300 0.102 0.000 1.186 147 P CA 0.609 63.726 63.100 0.029 0.000 0.868 147 P CB -0.084 31.784 31.700 0.279 0.000 0.856 148 E N 6.889 126.886 120.200 -0.338 0.000 2.170 148 E HA -0.206 4.144 4.350 -0.000 0.000 0.229 148 E C -1.155 175.350 176.600 -0.158 0.000 1.074 148 E CA 0.808 56.832 56.400 -0.627 0.000 0.930 148 E CB -2.234 27.182 29.700 -0.474 0.000 0.806 148 E HN 0.318 nan 8.360 nan 0.000 0.478 149 P HA 0.049 nan 4.420 nan 0.000 0.267 149 P C -0.870 176.460 177.300 0.051 0.000 1.205 149 P CA 0.301 63.392 63.100 -0.014 0.000 0.765 149 P CB 1.530 33.214 31.700 -0.026 0.000 0.828 150 V N 3.627 123.505 119.914 -0.061 0.000 2.789 150 V HA 0.303 4.423 4.120 -0.000 0.000 0.300 150 V C -0.960 175.055 176.094 -0.133 0.000 1.184 150 V CA -0.235 61.963 62.300 -0.169 0.000 0.930 150 V CB 2.459 33.947 31.823 -0.559 0.000 1.041 150 V HN 0.534 nan 8.190 nan 0.000 0.430 151 T N 7.842 122.328 114.554 -0.114 0.000 2.767 151 T HA 0.655 5.005 4.350 -0.000 0.000 0.284 151 T C -0.753 173.874 174.700 -0.122 0.000 0.973 151 T CA -0.156 61.888 62.100 -0.093 0.000 0.996 151 T CB 1.176 70.002 68.868 -0.070 0.000 0.927 151 T HN 0.574 nan 8.240 nan 0.000 0.456 152 L N 4.561 125.715 121.223 -0.115 0.000 2.349 152 L HA 0.698 5.038 4.340 -0.000 0.000 0.278 152 L C 0.067 176.851 176.870 -0.143 0.000 0.996 152 L CA -0.035 54.705 54.840 -0.167 0.000 0.825 152 L CB 1.600 43.560 42.059 -0.165 0.000 1.243 152 L HN 0.844 nan 8.230 nan 0.000 0.412 153 T N -0.085 114.350 114.554 -0.198 0.000 2.901 153 T HA 0.659 5.009 4.350 -0.000 0.000 0.293 153 T C -1.212 173.346 174.700 -0.237 0.000 1.084 153 T CA -0.625 61.415 62.100 -0.099 0.000 1.008 153 T CB 1.068 69.917 68.868 -0.032 0.000 1.170 153 T HN 0.420 nan 8.240 nan 0.000 0.509 154 W N 0.826 122.108 121.300 -0.031 0.000 2.529 154 W HA 0.553 5.213 4.660 0.000 0.000 0.321 154 W C 0.082 176.592 176.519 -0.015 0.000 1.047 154 W CA -0.393 56.938 57.345 -0.024 0.000 1.216 154 W CB 0.759 30.200 29.460 -0.032 0.000 1.357 154 W HN 0.799 nan 8.180 nan 0.000 0.489 155 N N 1.880 120.693 118.700 0.189 0.000 2.714 155 N HA -0.253 4.487 4.740 -0.000 0.000 0.252 155 N C 0.394 175.947 175.510 0.071 0.000 1.014 155 N CA 1.612 54.733 53.050 0.119 0.000 0.735 155 N CB -1.585 36.982 38.487 0.134 0.000 0.924 155 N HN 0.559 nan 8.380 nan 0.000 0.540 156 S N -3.329 112.392 115.700 0.036 0.000 3.257 156 S HA -0.218 4.252 4.470 -0.000 0.000 0.300 156 S C 1.432 176.047 174.600 0.024 0.000 1.275 156 S CA 2.069 60.278 58.200 0.015 0.000 1.023 156 S CB -1.405 61.801 63.200 0.011 0.000 1.180 156 S HN 1.591 nan 8.310 nan 0.000 0.660 157 G N -0.937 107.892 108.800 0.049 0.000 2.253 157 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.209 157 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.209 157 G C 0.748 175.675 174.900 0.045 0.000 0.997 157 G CA 0.515 45.642 45.100 0.044 0.000 0.640 157 G HN 0.818 nan 8.290 nan 0.000 0.496 158 S N -0.507 115.222 115.700 0.048 0.000 2.442 158 S HA 0.127 4.597 4.470 -0.000 0.000 0.236 158 S C 0.731 175.356 174.600 0.041 0.000 1.007 158 S CA 1.140 59.363 58.200 0.039 0.000 0.965 158 S CB 0.094 63.318 63.200 0.041 0.000 0.773 158 S HN 0.595 nan 8.310 nan 0.000 0.504 159 L N 1.693 122.956 121.223 0.067 0.000 2.313 159 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 159 L C 0.224 177.114 176.870 0.033 0.000 1.028 159 L CA 0.072 54.940 54.840 0.046 0.000 0.871 159 L CB 0.755 42.864 42.059 0.083 0.000 1.242 159 L HN -0.100 nan 8.230 nan 0.000 0.434 160 S N 0.102 115.795 115.700 -0.011 0.000 2.549 160 S HA 0.251 4.720 4.470 -0.000 0.000 0.225 160 S C 0.657 175.208 174.600 -0.081 0.000 1.039 160 S CA -0.232 57.952 58.200 -0.027 0.000 0.942 160 S CB 0.364 63.555 63.200 -0.015 0.000 0.881 160 S HN 0.547 nan 8.310 nan 0.000 0.503 161 S N 1.126 116.769 115.700 -0.095 0.000 2.554 161 S HA 0.542 5.012 4.470 -0.000 0.000 0.278 161 S C 1.008 175.500 174.600 -0.180 0.000 1.242 161 S CA 0.056 58.183 58.200 -0.121 0.000 1.051 161 S CB 1.102 64.250 63.200 -0.087 0.000 0.986 161 S HN 0.692 nan 8.310 nan 0.000 0.502 162 G N 1.386 110.054 108.800 -0.221 0.000 2.198 162 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.257 162 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.257 162 G C -0.198 174.467 174.900 -0.390 0.000 1.042 162 G CA -0.028 44.904 45.100 -0.281 0.000 0.791 162 G HN 0.695 nan 8.290 nan 0.000 0.502 163 V N 0.293 119.957 119.914 -0.417 0.000 2.384 163 V HA 0.563 4.683 4.120 -0.000 0.000 0.287 163 V C -0.069 175.766 176.094 -0.432 0.000 1.020 163 V CA -0.820 61.258 62.300 -0.370 0.000 0.850 163 V CB 1.576 33.287 31.823 -0.187 0.000 0.987 163 V HN 0.420 nan 8.190 nan 0.000 0.436 164 H N 1.715 120.673 119.070 -0.185 0.000 2.762 164 H HA 0.478 5.034 4.556 -0.000 0.000 0.310 164 H C -0.253 174.783 175.328 -0.487 0.000 1.004 164 H CA -0.347 55.480 56.048 -0.368 0.000 1.267 164 H CB 1.365 30.840 29.762 -0.479 0.000 1.437 164 H HN 0.606 nan 8.280 nan 0.000 0.498 165 T N 4.704 119.098 114.554 -0.265 0.000 2.743 165 T HA 0.231 4.581 4.350 -0.000 0.000 0.292 165 T C -0.167 174.381 174.700 -0.252 0.000 0.972 165 T CA -0.585 61.419 62.100 -0.160 0.000 0.967 165 T CB 0.030 68.888 68.868 -0.016 0.000 0.926 165 T HN 0.221 nan 8.240 nan 0.000 0.459 166 F N 3.666 123.678 119.950 0.103 0.000 2.389 166 F HA 0.399 4.926 4.527 -0.000 0.000 0.337 166 F C -1.792 174.049 175.800 0.067 0.000 1.112 166 F CA -2.543 55.503 58.000 0.077 0.000 1.192 166 F CB 0.044 39.086 39.000 0.070 0.000 1.185 166 F HN 0.322 nan 8.300 nan 0.000 0.552 167 P HA 0.198 nan 4.420 nan 0.000 0.271 167 P C -0.957 176.443 177.300 0.166 0.000 1.220 167 P CA -0.285 62.906 63.100 0.151 0.000 0.768 167 P CB 0.624 32.399 31.700 0.125 0.000 0.848 168 A N 3.540 126.444 122.820 0.140 0.000 2.511 168 A HA 0.272 4.592 4.320 -0.000 0.000 0.242 168 A C 0.103 177.822 177.584 0.226 0.000 1.069 168 A CA 0.066 52.216 52.037 0.188 0.000 0.763 168 A CB -0.123 18.960 19.000 0.139 0.000 1.001 168 A HN 0.400 nan 8.150 nan 0.000 0.498 169 V N 3.313 123.349 119.914 0.203 0.000 2.547 169 V HA 0.385 4.505 4.120 -0.000 0.000 0.299 169 V C -0.202 175.928 176.094 0.059 0.000 1.040 169 V CA -0.599 61.778 62.300 0.127 0.000 0.913 169 V CB 1.516 33.374 31.823 0.059 0.000 0.992 169 V HN 0.804 nan 8.190 nan 0.000 0.449 170 L N 3.982 125.157 121.223 -0.081 0.000 2.282 170 L HA 0.593 4.933 4.340 -0.000 0.000 0.288 170 L C -0.305 176.447 176.870 -0.197 0.000 1.033 170 L CA 0.034 54.665 54.840 -0.349 0.000 0.807 170 L CB 1.403 43.162 42.059 -0.499 0.000 1.209 170 L HN 0.767 nan 8.230 nan 0.000 0.423 171 Q N 3.486 123.172 119.800 -0.190 0.000 2.674 171 Q HA 0.429 4.769 4.340 -0.000 0.000 0.249 171 Q C -0.350 175.579 176.000 -0.117 0.000 1.011 171 Q CA 0.189 55.923 55.803 -0.114 0.000 0.734 171 Q CB 0.602 29.295 28.738 -0.075 0.000 1.201 171 Q HN 0.793 nan 8.270 nan 0.000 0.498 172 S N 1.847 117.477 115.700 -0.117 0.000 3.391 172 S HA -0.133 4.337 4.470 -0.000 0.000 0.458 172 S C 0.800 175.321 174.600 -0.131 0.000 0.812 172 S CA 0.864 59.000 58.200 -0.107 0.000 1.366 172 S CB -2.069 61.084 63.200 -0.078 0.000 0.943 172 S HN 2.018 nan 8.310 nan 0.000 0.680 173 G N 1.464 110.166 108.800 -0.164 0.000 2.198 173 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 173 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 173 G C -0.050 174.778 174.900 -0.120 0.000 1.025 173 G CA 0.384 45.353 45.100 -0.218 0.000 0.769 173 G HN 1.628 nan 8.290 nan 0.000 0.507 174 L N -1.482 119.656 121.223 -0.142 0.000 2.641 174 L HA 0.365 4.705 4.340 -0.000 0.000 0.261 174 L C -0.667 176.032 176.870 -0.286 0.000 0.926 174 L CA -1.163 53.603 54.840 -0.123 0.000 0.917 174 L CB 1.434 43.453 42.059 -0.067 0.000 1.361 174 L HN 0.073 nan 8.230 nan 0.000 0.417 175 Y N 1.109 121.187 120.300 -0.370 0.000 2.320 175 Y HA 0.546 5.096 4.550 -0.000 0.000 0.324 175 Y C 0.608 176.291 175.900 -0.361 0.000 1.190 175 Y CA -0.030 57.763 58.100 -0.511 0.000 1.215 175 Y CB 1.963 39.786 38.460 -1.062 0.000 1.221 175 Y HN 0.343 nan 8.280 nan 0.000 0.486 176 T N 4.385 118.985 114.554 0.076 0.000 2.921 176 T HA 0.585 4.935 4.350 -0.000 0.000 0.297 176 T C -1.561 173.268 174.700 0.215 0.000 1.013 176 T CA -0.660 61.533 62.100 0.155 0.000 0.990 176 T CB 0.996 69.919 68.868 0.091 0.000 1.023 176 T HN 0.558 nan 8.240 nan 0.000 0.447 177 L N 2.715 124.090 121.223 0.254 0.000 2.393 177 L HA 0.924 5.264 4.340 -0.000 0.000 0.260 177 L C -0.769 176.215 176.870 0.191 0.000 1.002 177 L CA -0.366 54.610 54.840 0.226 0.000 0.818 177 L CB 2.079 44.278 42.059 0.234 0.000 1.369 177 L HN 0.771 nan 8.230 nan 0.000 0.412 178 S N 1.579 117.428 115.700 0.250 0.000 2.627 178 S HA 0.855 5.325 4.470 -0.000 0.000 0.283 178 S C -0.926 173.949 174.600 0.458 0.000 1.127 178 S CA -0.626 57.740 58.200 0.277 0.000 0.863 178 S CB 1.765 65.082 63.200 0.196 0.000 1.121 178 S HN 0.815 nan 8.310 nan 0.000 0.479 179 S N 0.668 116.626 115.700 0.431 0.000 2.566 179 S HA 0.700 5.170 4.470 -0.000 0.000 0.273 179 S C -0.968 173.936 174.600 0.507 0.000 1.157 179 S CA -0.379 58.090 58.200 0.450 0.000 0.938 179 S CB 1.211 64.645 63.200 0.390 0.000 1.087 179 S HN 1.494 nan 8.310 nan 0.000 0.474 180 S N 2.772 118.685 115.700 0.354 0.000 2.537 180 S HA 0.859 5.329 4.470 -0.000 0.000 0.301 180 S C -0.847 173.646 174.600 -0.178 0.000 1.092 180 S CA -0.726 57.569 58.200 0.159 0.000 1.048 180 S CB 1.642 64.982 63.200 0.234 0.000 1.053 180 S HN 1.006 nan 8.310 nan 0.000 0.501 181 V N 2.054 121.654 119.914 -0.523 0.000 2.577 181 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 181 V C -0.887 174.923 176.094 -0.474 0.000 1.042 181 V CA -0.201 61.653 62.300 -0.744 0.000 0.872 181 V CB 2.212 33.120 31.823 -1.526 0.000 0.998 181 V HN 1.120 nan 8.190 nan 0.000 0.423 182 T N 6.578 120.941 114.554 -0.317 0.000 2.770 182 T HA 0.553 4.903 4.350 -0.000 0.000 0.297 182 T C -0.253 174.334 174.700 -0.189 0.000 0.997 182 T CA -0.206 61.769 62.100 -0.208 0.000 0.949 182 T CB 1.026 69.824 68.868 -0.116 0.000 0.941 182 T HN 0.880 nan 8.240 nan 0.000 0.457 183 V N 1.404 121.215 119.914 -0.172 0.000 3.093 183 V HA 0.852 4.972 4.120 -0.000 0.000 0.320 183 V C 0.565 176.636 176.094 -0.038 0.000 1.093 183 V CA -1.164 61.074 62.300 -0.104 0.000 1.016 183 V CB 1.302 33.075 31.823 -0.083 0.000 1.096 183 V HN 0.829 nan 8.190 nan 0.000 0.452 184 T N -0.161 114.388 114.554 -0.008 0.000 2.901 184 T HA 0.203 4.553 4.350 -0.000 0.000 0.301 184 T C 1.269 176.001 174.700 0.054 0.000 1.012 184 T CA 0.294 62.403 62.100 0.015 0.000 1.135 184 T CB 0.902 69.777 68.868 0.011 0.000 0.936 184 T HN 1.496 nan 8.240 nan 0.000 0.539 185 S N 2.050 117.786 115.700 0.060 0.000 2.469 185 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 185 S C 2.027 176.679 174.600 0.087 0.000 0.998 185 S CA 0.851 59.108 58.200 0.096 0.000 0.957 185 S CB -0.902 62.346 63.200 0.079 0.000 0.764 185 S HN 0.961 nan 8.310 nan 0.000 0.514 186 S N 0.840 116.575 115.700 0.059 0.000 2.436 186 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 186 S C 1.697 176.330 174.600 0.054 0.000 1.014 186 S CA 0.884 59.109 58.200 0.043 0.000 0.950 186 S CB -0.939 62.277 63.200 0.027 0.000 0.784 186 S HN 0.519 nan 8.310 nan 0.000 0.504 187 T N 0.937 115.538 114.554 0.079 0.000 2.937 187 T HA 0.045 4.395 4.350 -0.000 0.000 0.260 187 T C 1.046 175.850 174.700 0.175 0.000 1.051 187 T CA 0.708 62.865 62.100 0.095 0.000 1.141 187 T CB -0.261 68.654 68.868 0.078 0.000 0.879 187 T HN 0.574 nan 8.240 nan 0.000 0.459 188 W N 2.832 124.130 121.300 -0.004 0.000 1.495 188 W HA 0.026 4.686 4.660 -0.000 0.000 0.269 188 W C -1.686 174.841 176.519 0.014 0.000 0.799 188 W CA 0.473 57.821 57.345 0.006 0.000 0.949 188 W CB -1.759 27.703 29.460 0.003 0.000 1.059 188 W HN 0.074 nan 8.180 nan 0.000 0.524 189 P HA -0.259 nan 4.420 nan 0.000 0.219 189 P C 1.903 178.997 177.300 -0.344 0.000 1.153 189 P CA 3.495 66.094 63.100 -0.836 0.000 0.865 189 P CB -0.291 31.039 31.700 -0.617 0.000 0.788 190 S N -1.379 114.221 115.700 -0.168 0.000 2.351 190 S HA -0.129 4.341 4.470 -0.000 0.000 0.220 190 S C 1.009 175.590 174.600 -0.031 0.000 1.035 190 S CA 1.114 59.268 58.200 -0.076 0.000 1.031 190 S CB -0.636 62.545 63.200 -0.031 0.000 0.928 190 S HN 0.216 nan 8.310 nan 0.000 0.433 191 Q N 1.308 121.121 119.800 0.022 0.000 2.235 191 Q HA 0.394 4.734 4.340 -0.000 0.000 0.256 191 Q C -0.507 175.562 176.000 0.115 0.000 0.951 191 Q CA -0.139 55.700 55.803 0.060 0.000 0.890 191 Q CB 0.666 29.446 28.738 0.071 0.000 1.279 191 Q HN 0.123 nan 8.270 nan 0.000 0.444 192 T N 2.645 117.262 114.554 0.105 0.000 2.902 192 T HA 0.206 4.556 4.350 -0.000 0.000 0.301 192 T C 0.222 175.038 174.700 0.194 0.000 1.012 192 T CA 0.093 62.278 62.100 0.143 0.000 1.151 192 T CB 0.091 69.017 68.868 0.098 0.000 0.946 192 T HN 0.242 nan 8.240 nan 0.000 0.542 193 I N 4.247 124.977 120.570 0.268 0.000 2.420 193 I HA 0.264 4.434 4.170 -0.000 0.000 0.282 193 I C 0.392 176.679 176.117 0.283 0.000 1.019 193 I CA -0.524 60.944 61.300 0.281 0.000 1.130 193 I CB 0.955 39.121 38.000 0.276 0.000 1.262 193 I HN 0.548 nan 8.210 nan 0.000 0.454 194 T N 4.314 119.005 114.554 0.228 0.000 2.859 194 T HA 0.311 4.661 4.350 -0.000 0.000 0.281 194 T C -0.247 174.468 174.700 0.024 0.000 1.005 194 T CA -0.400 61.772 62.100 0.119 0.000 1.025 194 T CB 2.115 71.017 68.868 0.057 0.000 0.977 194 T HN 0.695 nan 8.240 nan 0.000 0.458 195 c N 4.254 122.717 118.600 -0.229 0.000 2.281 195 c HA 0.554 5.124 4.570 -0.000 0.000 0.325 195 c C -0.157 173.681 174.090 -0.420 0.000 1.282 195 c CA -0.840 55.069 56.329 -0.699 0.000 1.640 195 c CB -1.444 40.478 42.510 -0.980 0.000 2.288 195 c HN 0.938 nan 8.230 nan 0.000 0.507 196 N N 3.740 122.203 118.700 -0.394 0.000 2.419 196 N HA 0.597 5.337 4.740 -0.000 0.000 0.277 196 N C -1.287 174.075 175.510 -0.247 0.000 1.006 196 N CA -0.535 52.371 53.050 -0.240 0.000 0.923 196 N CB 1.800 40.194 38.487 -0.156 0.000 1.140 196 N HN 0.514 nan 8.380 nan 0.000 0.488 197 V N 1.489 121.283 119.914 -0.199 0.000 2.443 197 V HA 0.685 4.805 4.120 -0.000 0.000 0.293 197 V C -0.523 175.487 176.094 -0.139 0.000 1.021 197 V CA -0.750 61.435 62.300 -0.191 0.000 0.848 197 V CB 1.230 32.923 31.823 -0.216 0.000 0.998 197 V HN 0.785 nan 8.190 nan 0.000 0.424 198 A N 3.324 126.071 122.820 -0.121 0.000 2.318 198 A HA 0.687 5.007 4.320 -0.000 0.000 0.317 198 A C -0.591 176.964 177.584 -0.049 0.000 1.159 198 A CA -0.460 51.531 52.037 -0.078 0.000 0.799 198 A CB 0.634 19.592 19.000 -0.070 0.000 1.194 198 A HN 0.962 nan 8.150 nan 0.000 0.479 199 H N 4.774 123.753 119.070 -0.153 0.000 2.645 199 H HA 0.281 4.837 4.556 -0.000 0.000 0.257 199 H C -2.260 173.020 175.328 -0.081 0.000 1.269 199 H CA -1.910 54.046 56.048 -0.153 0.000 1.409 199 H CB 1.481 31.133 29.762 -0.183 0.000 1.434 199 H HN 0.403 nan 8.280 nan 0.000 0.505 200 P HA -0.113 nan 4.420 nan 0.000 0.218 200 P C 1.418 178.565 177.300 -0.255 0.000 1.149 200 P CA 1.325 64.313 63.100 -0.186 0.000 0.817 200 P CB 0.271 31.891 31.700 -0.132 0.000 0.785 201 A N 0.294 122.822 122.820 -0.486 0.000 1.908 201 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 201 A C 2.107 179.565 177.584 -0.209 0.000 1.181 201 A CA 2.425 54.237 52.037 -0.375 0.000 0.627 201 A CB -1.460 17.256 19.000 -0.474 0.000 0.818 201 A HN 0.360 nan 8.150 nan 0.000 0.445 202 S N -2.050 113.529 115.700 -0.202 0.000 2.597 202 S HA 0.339 4.809 4.470 -0.000 0.000 0.224 202 S C 0.541 175.148 174.600 0.012 0.000 0.955 202 S CA 0.621 58.839 58.200 0.030 0.000 0.933 202 S CB -0.102 63.228 63.200 0.218 0.000 0.788 202 S HN 0.731 nan 8.310 nan 0.000 0.488 203 S N 1.159 116.835 115.700 -0.042 0.000 3.587 203 S HA -0.143 4.327 4.470 -0.000 0.000 0.337 203 S C 0.350 174.945 174.600 -0.008 0.000 1.119 203 S CA 1.048 59.232 58.200 -0.027 0.000 0.976 203 S CB -2.373 60.820 63.200 -0.012 0.000 0.922 203 S HN 1.129 nan 8.310 nan 0.000 0.503 204 T N -0.637 113.921 114.554 0.005 0.000 2.855 204 T HA 0.668 5.018 4.350 -0.000 0.000 0.281 204 T C -0.888 173.803 174.700 -0.015 0.000 1.007 204 T CA -0.767 61.337 62.100 0.007 0.000 1.009 204 T CB 1.972 70.856 68.868 0.027 0.000 0.983 204 T HN 0.121 nan 8.240 nan 0.000 0.455 205 K N 3.799 124.182 120.400 -0.029 0.000 2.637 205 K HA 0.490 4.810 4.320 -0.000 0.000 0.248 205 K C -1.799 174.770 176.600 -0.052 0.000 0.971 205 K CA -0.552 55.708 56.287 -0.045 0.000 0.858 205 K CB 1.849 34.326 32.500 -0.039 0.000 1.170 205 K HN 0.633 nan 8.250 nan 0.000 0.443 206 V N 2.787 122.656 119.914 -0.074 0.000 2.715 206 V HA 0.490 4.610 4.120 -0.000 0.000 0.310 206 V C -0.602 175.437 176.094 -0.091 0.000 1.054 206 V CA -0.778 61.474 62.300 -0.079 0.000 0.928 206 V CB 2.017 33.779 31.823 -0.102 0.000 1.007 206 V HN 0.636 nan 8.190 nan 0.000 0.437 207 D N 2.854 123.211 120.400 -0.071 0.000 2.389 207 D HA 0.271 4.911 4.640 -0.000 0.000 0.256 207 D C -0.695 175.576 176.300 -0.049 0.000 1.239 207 D CA -0.578 53.382 54.000 -0.067 0.000 0.925 207 D CB 1.965 42.741 40.800 -0.040 0.000 1.145 207 D HN 0.307 nan 8.370 nan 0.000 0.542 208 K N 1.897 122.254 120.400 -0.072 0.000 2.281 208 K HA 0.188 4.508 4.320 -0.000 0.000 0.272 208 K C -0.297 176.307 176.600 0.006 0.000 1.048 208 K CA -0.601 55.665 56.287 -0.034 0.000 0.898 208 K CB 0.826 33.293 32.500 -0.056 0.000 1.128 208 K HN 0.068 nan 8.250 nan 0.000 0.460 209 K N 5.218 125.649 120.400 0.052 0.000 2.298 209 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 209 K C -0.329 176.367 176.600 0.159 0.000 1.032 209 K CA -0.525 55.827 56.287 0.107 0.000 0.958 209 K CB 0.533 33.092 32.500 0.099 0.000 0.978 209 K HN 0.519 nan 8.250 nan 0.000 0.472 210 I N 5.048 125.762 120.570 0.240 0.000 2.322 210 I HA 0.139 4.309 4.170 -0.000 0.000 0.292 210 I C 0.326 176.714 176.117 0.453 0.000 1.060 210 I CA -0.075 61.411 61.300 0.309 0.000 1.309 210 I CB 0.660 38.826 38.000 0.276 0.000 1.415 210 I HN 0.649 nan 8.210 nan 0.000 0.492 211 E N 7.505 127.917 120.200 0.353 0.000 2.232 211 E HA 0.560 4.910 4.350 -0.000 0.000 0.264 211 E C -2.310 174.509 176.600 0.365 0.000 0.973 211 E CA -1.880 54.690 56.400 0.284 0.000 0.849 211 E CB 1.087 30.874 29.700 0.146 0.000 1.198 211 E HN 0.269 nan 8.360 nan 0.000 0.407 212 P HA 0.205 nan 4.420 nan 0.000 0.274 212 P C 0.015 177.408 177.300 0.154 0.000 1.246 212 P CA -0.277 62.935 63.100 0.187 0.000 0.795 212 P CB 0.711 32.358 31.700 -0.088 0.000 1.006 213 R N 0.000 120.594 120.500 0.156 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.162 56.100 0.104 0.000 0.921 213 R CB 0.000 30.357 30.300 0.094 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535