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 2pr4_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 L N 1.705 122.971 121.223 0.071 0.000 2.490 2 L HA 0.297 4.620 4.340 -0.028 0.000 0.274 2 L C -0.290 176.627 176.870 0.079 0.000 1.201 2 L CA 0.162 55.062 54.840 0.099 0.000 0.869 2 L CB 0.510 42.666 42.059 0.163 0.000 1.123 2 L HN 0.696 nan 8.230 nan 0.000 0.484 3 Q N 6.243 126.087 119.800 0.074 0.000 2.316 3 Q HA 0.473 4.796 4.340 -0.028 0.000 0.264 3 Q C -1.126 174.909 176.000 0.058 0.000 0.987 3 Q CA -0.506 55.335 55.803 0.063 0.000 0.852 3 Q CB 2.551 31.325 28.738 0.060 0.000 1.287 3 Q HN 0.660 nan 8.270 nan 0.000 0.448 4 L N 1.668 122.921 121.223 0.050 0.000 2.298 4 L HA 0.407 4.730 4.340 -0.028 0.000 0.284 4 L C 0.066 176.970 176.870 0.057 0.000 1.013 4 L CA -0.451 54.409 54.840 0.033 0.000 0.824 4 L CB 1.967 44.019 42.059 -0.013 0.000 1.221 4 L HN 0.450 nan 8.230 nan 0.000 0.418 5 T N 3.388 117.982 114.554 0.066 0.000 2.770 5 T HA 0.370 4.703 4.350 -0.028 0.000 0.283 5 T C -0.473 174.284 174.700 0.096 0.000 0.988 5 T CA -0.379 61.769 62.100 0.079 0.000 0.957 5 T CB 0.819 69.731 68.868 0.074 0.000 0.930 5 T HN 0.545 nan 8.240 nan 0.000 0.443 6 Q N 2.782 122.646 119.800 0.108 0.000 2.271 6 Q HA 0.616 4.939 4.340 -0.028 0.000 0.258 6 Q C -0.865 175.209 176.000 0.124 0.000 0.936 6 Q CA -0.693 55.195 55.803 0.141 0.000 0.909 6 Q CB 1.889 30.722 28.738 0.159 0.000 1.253 6 Q HN 0.595 nan 8.270 nan 0.000 0.440 7 S N 3.084 118.864 115.700 0.134 0.000 2.547 7 S HA 0.565 5.018 4.470 -0.028 0.000 0.281 7 S C -2.548 172.106 174.600 0.091 0.000 1.118 7 S CA -1.102 57.156 58.200 0.098 0.000 0.947 7 S CB 1.851 65.100 63.200 0.081 0.000 1.053 7 S HN 0.450 nan 8.310 nan 0.000 0.482 8 P HA 0.255 nan 4.420 nan 0.000 0.279 8 P C 0.663 178.003 177.300 0.067 0.000 1.252 8 P CA -0.547 62.588 63.100 0.059 0.000 0.811 8 P CB 1.037 32.764 31.700 0.045 0.000 1.035 9 S N 0.418 116.154 115.700 0.059 0.000 2.382 9 S HA -0.055 4.398 4.470 -0.028 0.000 0.228 9 S C 1.015 175.649 174.600 0.056 0.000 1.027 9 S CA 0.867 59.102 58.200 0.057 0.000 0.991 9 S CB -0.528 62.700 63.200 0.047 0.000 0.823 9 S HN 0.627 nan 8.310 nan 0.000 0.469 10 S N -0.373 115.359 115.700 0.054 0.000 2.549 10 S HA 0.736 5.189 4.470 -0.028 0.000 0.280 10 S C -1.344 173.299 174.600 0.072 0.000 1.109 10 S CA -0.919 57.319 58.200 0.063 0.000 0.905 10 S CB 1.669 64.894 63.200 0.040 0.000 1.081 10 S HN 0.557 nan 8.310 nan 0.000 0.477 11 L N 3.414 124.699 121.223 0.104 0.000 2.526 11 L HA 0.688 5.011 4.340 -0.028 0.000 0.263 11 L C -0.939 176.034 176.870 0.171 0.000 0.943 11 L CA -0.297 54.609 54.840 0.110 0.000 0.859 11 L CB 2.135 44.243 42.059 0.081 0.000 1.313 11 L HN 0.839 nan 8.230 nan 0.000 0.406 12 S N 3.562 119.372 115.700 0.182 0.000 2.451 12 S HA 0.972 5.425 4.470 -0.028 0.000 0.301 12 S C -0.420 174.314 174.600 0.224 0.000 1.116 12 S CA -0.038 58.316 58.200 0.257 0.000 1.093 12 S CB 1.932 65.326 63.200 0.325 0.000 1.017 12 S HN 0.978 nan 8.310 nan 0.000 0.482 13 A N 2.440 125.439 122.820 0.298 0.000 2.567 13 A HA 0.931 5.234 4.320 -0.028 0.000 0.289 13 A C -0.506 177.283 177.584 0.341 0.000 1.177 13 A CA -0.895 51.291 52.037 0.249 0.000 0.694 13 A CB 1.201 20.299 19.000 0.164 0.000 1.292 13 A HN 0.845 nan 8.150 nan 0.000 0.425 14 S N -1.047 114.799 115.700 0.243 0.000 2.634 14 S HA 0.595 5.048 4.470 -0.028 0.000 0.296 14 S C -0.482 174.252 174.600 0.222 0.000 1.104 14 S CA -0.561 57.795 58.200 0.259 0.000 0.920 14 S CB 1.661 64.929 63.200 0.113 0.000 1.111 14 S HN 0.802 nan 8.310 nan 0.000 0.493 15 V N 1.997 122.053 119.914 0.238 0.000 2.599 15 V HA 0.396 4.499 4.120 -0.028 0.000 0.300 15 V C 1.443 177.557 176.094 0.033 0.000 1.034 15 V CA 1.593 63.964 62.300 0.118 0.000 1.115 15 V CB -0.038 31.864 31.823 0.130 0.000 0.934 15 V HN 1.336 nan 8.190 nan 0.000 0.485 16 G N 3.659 112.445 108.800 -0.024 0.000 2.194 16 G HA2 -0.181 3.762 3.960 -0.028 0.000 0.236 16 G HA3 -0.181 3.762 3.960 -0.028 0.000 0.236 16 G C -0.065 174.806 174.900 -0.048 0.000 0.987 16 G CA 0.028 45.105 45.100 -0.037 0.000 0.635 16 G HN 0.670 nan 8.290 nan 0.000 0.520 17 D N -0.002 120.370 120.400 -0.046 0.000 2.344 17 D HA 0.490 5.113 4.640 -0.028 0.000 0.244 17 D C 0.725 176.969 176.300 -0.093 0.000 1.134 17 D CA -0.124 53.846 54.000 -0.050 0.000 0.930 17 D CB 0.664 41.450 40.800 -0.022 0.000 1.175 17 D HN 0.371 nan 8.370 nan 0.000 0.437 18 R N 1.972 122.421 120.500 -0.086 0.000 2.265 18 R HA 0.476 4.799 4.340 -0.028 0.000 0.328 18 R C -0.739 175.496 176.300 -0.109 0.000 0.969 18 R CA -0.511 55.522 56.100 -0.112 0.000 0.832 18 R CB 0.119 30.363 30.300 -0.092 0.000 1.139 18 R HN 0.559 nan 8.270 nan 0.000 0.457 19 I N 0.576 121.058 120.570 -0.147 0.000 2.785 19 I HA 0.628 4.781 4.170 -0.028 0.000 0.302 19 I C -0.832 175.180 176.117 -0.175 0.000 1.069 19 I CA -0.801 60.415 61.300 -0.140 0.000 1.045 19 I CB 2.633 40.547 38.000 -0.145 0.000 1.236 19 I HN 0.571 nan 8.210 nan 0.000 0.429 20 T N 3.043 117.508 114.554 -0.147 0.000 2.879 20 T HA 0.722 5.055 4.350 -0.028 0.000 0.290 20 T C -0.704 173.910 174.700 -0.143 0.000 0.993 20 T CA -0.522 61.478 62.100 -0.167 0.000 0.975 20 T CB 1.385 70.183 68.868 -0.117 0.000 0.981 20 T HN 0.588 nan 8.240 nan 0.000 0.439 21 I N 2.855 123.301 120.570 -0.207 0.000 2.648 21 I HA 0.654 4.807 4.170 -0.028 0.000 0.304 21 I C 0.567 176.688 176.117 0.007 0.000 1.009 21 I CA -0.932 60.301 61.300 -0.112 0.000 1.114 21 I CB 2.529 40.427 38.000 -0.171 0.000 1.293 21 I HN 0.955 nan 8.210 nan 0.000 0.449 22 T N 1.113 115.780 114.554 0.189 0.000 2.924 22 T HA 0.604 4.937 4.350 -0.028 0.000 0.291 22 T C -1.056 173.903 174.700 0.432 0.000 1.045 22 T CA -0.739 61.558 62.100 0.328 0.000 1.015 22 T CB 1.810 70.790 68.868 0.186 0.000 1.103 22 T HN 0.752 nan 8.240 nan 0.000 0.496 23 c N 2.931 121.784 118.600 0.422 0.000 2.516 23 c HA 0.793 5.346 4.570 -0.028 0.000 0.338 23 c C -0.499 173.729 174.090 0.230 0.000 1.132 23 c CA -0.596 55.862 56.329 0.215 0.000 1.310 23 c CB 0.341 42.788 42.510 -0.104 0.000 1.898 23 c HN 1.204 nan 8.230 nan 0.000 0.452 24 R N 4.181 124.777 120.500 0.160 0.000 2.562 24 R HA 0.793 5.116 4.340 -0.028 0.000 0.298 24 R C -0.573 175.802 176.300 0.124 0.000 0.961 24 R CA -0.156 56.043 56.100 0.165 0.000 0.881 24 R CB 1.689 32.059 30.300 0.116 0.000 1.159 24 R HN 0.918 nan 8.270 nan 0.000 0.450 25 A N 1.954 124.864 122.820 0.151 0.000 2.317 25 A HA 0.277 4.580 4.320 -0.028 0.000 0.327 25 A C 0.828 178.474 177.584 0.104 0.000 1.178 25 A CA -0.503 51.599 52.037 0.108 0.000 0.817 25 A CB 1.311 20.377 19.000 0.110 0.000 1.189 25 A HN 0.966 nan 8.150 nan 0.000 0.489 26 S N 1.635 117.391 115.700 0.093 0.000 2.442 26 S HA -0.077 4.376 4.470 -0.028 0.000 0.236 26 S C 0.568 175.231 174.600 0.106 0.000 1.007 26 S CA 1.120 59.373 58.200 0.088 0.000 0.965 26 S CB -0.300 62.947 63.200 0.079 0.000 0.773 26 S HN 0.758 nan 8.310 nan 0.000 0.504 27 Q N -0.171 119.714 119.800 0.142 0.000 2.421 27 Q HA 0.579 4.902 4.340 -0.028 0.000 0.280 27 Q C -0.368 175.733 176.000 0.169 0.000 1.085 27 Q CA -0.753 55.162 55.803 0.185 0.000 0.807 27 Q CB 1.828 30.741 28.738 0.291 0.000 1.405 27 Q HN 0.321 nan 8.270 nan 0.000 0.419 28 G N 0.215 109.099 108.800 0.141 0.000 2.305 28 G HA2 0.231 4.174 3.960 -0.028 0.000 0.243 28 G HA3 0.231 4.174 3.960 -0.028 0.000 0.243 28 G C 0.555 175.397 174.900 -0.096 0.000 1.288 28 G CA -0.064 45.062 45.100 0.043 0.000 0.901 28 G HN 0.487 nan 8.290 nan 0.000 0.516 29 V N 0.445 120.256 119.914 -0.171 0.000 3.070 29 V HA 0.341 4.443 4.120 -0.028 0.000 0.345 29 V C 1.185 176.943 176.094 -0.560 0.000 1.403 29 V CA 0.844 62.869 62.300 -0.457 0.000 1.155 29 V CB -1.324 30.352 31.823 -0.244 0.000 1.140 29 V HN 1.616 nan 8.190 nan 0.000 0.505 30 T N -0.444 113.868 114.554 -0.403 0.000 14.016 30 T HA -0.392 3.941 4.350 -0.028 0.000 0.419 30 T C 1.154 175.836 174.700 -0.030 0.000 1.441 30 T CA 2.523 64.469 62.100 -0.256 0.000 2.336 30 T CB -2.333 66.303 68.868 -0.387 0.000 2.765 30 T HN 2.004 nan 8.240 nan 0.000 0.338 31 S N 1.120 116.788 115.700 -0.052 0.000 2.593 31 S HA 0.655 5.108 4.470 -0.028 0.000 0.236 31 S C 1.047 175.616 174.600 -0.051 0.000 0.991 31 S CA 0.424 58.658 58.200 0.058 0.000 0.963 31 S CB 0.252 63.474 63.200 0.037 0.000 0.865 31 S HN 1.600 nan 8.310 nan 0.000 0.488 32 A N 1.688 124.411 122.820 -0.162 0.000 3.051 32 A HA 0.604 4.907 4.320 -0.028 0.000 0.257 32 A C -0.222 177.148 177.584 -0.355 0.000 1.785 32 A CA -0.257 51.648 52.037 -0.220 0.000 1.420 32 A CB -0.841 18.033 19.000 -0.209 0.000 1.063 32 A HN 0.650 nan 8.150 nan 0.000 0.630 33 L N 0.674 121.659 121.223 -0.395 0.000 2.410 33 L HA 0.803 5.126 4.340 -0.028 0.000 0.270 33 L C -0.254 176.373 176.870 -0.405 0.000 0.983 33 L CA -0.096 54.392 54.840 -0.588 0.000 0.822 33 L CB 1.951 43.321 42.059 -1.149 0.000 1.285 33 L HN 0.337 nan 8.230 nan 0.000 0.409 34 A N 3.520 126.091 122.820 -0.414 0.000 2.374 34 A HA 0.794 5.097 4.320 -0.028 0.000 0.317 34 A C -2.000 175.321 177.584 -0.439 0.000 1.094 34 A CA -0.439 51.392 52.037 -0.344 0.000 0.765 34 A CB 0.780 19.589 19.000 -0.319 0.000 1.268 34 A HN 0.725 nan 8.150 nan 0.000 0.438 35 W N 0.433 121.524 121.300 -0.347 0.000 2.632 35 W HA 0.671 5.316 4.660 -0.024 0.000 0.328 35 W C -1.180 175.146 176.519 -0.321 0.000 1.044 35 W CA 0.122 57.375 57.345 -0.153 0.000 1.225 35 W CB 1.590 31.030 29.460 -0.034 0.000 1.396 35 W HN 0.613 nan 8.180 nan 0.000 0.499 36 Y N 1.214 121.770 120.300 0.428 0.000 2.512 36 Y HA 0.548 5.084 4.550 -0.024 0.000 0.348 36 Y C -0.086 175.957 175.900 0.240 0.000 0.990 36 Y CA -1.743 56.523 58.100 0.276 0.000 1.033 36 Y CB 1.870 40.480 38.460 0.250 0.000 1.259 36 Y HN 0.275 nan 8.280 nan 0.000 0.461 37 R N 2.045 122.652 120.500 0.180 0.000 2.514 37 R HA 0.475 4.798 4.340 -0.028 0.000 0.301 37 R C -1.378 174.883 176.300 -0.066 0.000 0.962 37 R CA -0.626 55.359 56.100 -0.191 0.000 0.882 37 R CB 1.435 31.561 30.300 -0.290 0.000 1.143 37 R HN 0.887 nan 8.270 nan 0.000 0.452 38 Q N 3.966 123.702 119.800 -0.106 0.000 2.290 38 Q HA 0.267 4.590 4.340 -0.028 0.000 0.269 38 Q C -1.299 174.690 176.000 -0.020 0.000 1.016 38 Q CA -0.711 55.097 55.803 0.008 0.000 0.754 38 Q CB 1.608 30.426 28.738 0.134 0.000 1.247 38 Q HN 0.520 nan 8.270 nan 0.000 0.451 39 K N 3.972 124.369 120.400 -0.006 0.000 2.174 39 K HA 0.383 4.686 4.320 -0.028 0.000 0.275 39 K C -2.465 174.154 176.600 0.031 0.000 1.015 39 K CA -1.781 54.516 56.287 0.016 0.000 0.933 39 K CB 0.749 33.264 32.500 0.024 0.000 1.025 39 K HN 0.376 nan 8.250 nan 0.000 0.463 40 P HA -0.100 nan 4.420 nan 0.000 0.261 40 P C 0.537 177.855 177.300 0.029 0.000 1.183 40 P CA 1.103 64.229 63.100 0.044 0.000 0.761 40 P CB 0.425 32.157 31.700 0.054 0.000 0.785 41 G N 1.673 110.485 108.800 0.021 0.000 2.179 41 G HA2 -0.216 3.727 3.960 -0.028 0.000 0.260 41 G HA3 -0.216 3.727 3.960 -0.028 0.000 0.260 41 G C 0.325 175.227 174.900 0.004 0.000 0.977 41 G CA 0.127 45.234 45.100 0.011 0.000 0.641 41 G HN 0.591 nan 8.290 nan 0.000 0.533 42 S N 1.414 117.117 115.700 0.005 0.000 2.638 42 S HA 0.801 5.254 4.470 -0.028 0.000 0.302 42 S C -2.317 172.276 174.600 -0.012 0.000 1.096 42 S CA -0.852 57.348 58.200 0.000 0.000 0.953 42 S CB 2.943 66.149 63.200 0.009 0.000 1.107 42 S HN 0.330 nan 8.310 nan 0.000 0.503 43 P HA 0.416 nan 4.420 nan 0.000 0.278 43 P C -2.891 174.396 177.300 -0.022 0.000 1.258 43 P CA -1.705 61.371 63.100 -0.040 0.000 0.811 43 P CB -0.768 30.912 31.700 -0.035 0.000 1.063 44 P HA 0.139 nan 4.420 nan 0.000 0.269 44 P C -0.569 176.796 177.300 0.109 0.000 1.215 44 P CA 0.275 63.383 63.100 0.012 0.000 0.780 44 P CB 0.303 31.913 31.700 -0.150 0.000 0.898 45 Q N 2.121 122.034 119.800 0.188 0.000 2.310 45 Q HA 0.398 4.721 4.340 -0.028 0.000 0.270 45 Q C -1.267 174.866 176.000 0.221 0.000 1.025 45 Q CA -1.067 54.836 55.803 0.166 0.000 0.772 45 Q CB 0.971 29.745 28.738 0.061 0.000 1.253 45 Q HN 0.250 nan 8.270 nan 0.000 0.450 46 L N 5.196 126.544 121.223 0.209 0.000 2.513 46 L HA 0.057 4.380 4.340 -0.028 0.000 0.272 46 L C -0.555 176.277 176.870 -0.062 0.000 1.187 46 L CA 0.928 55.770 54.840 0.003 0.000 0.895 46 L CB 0.321 42.395 42.059 0.026 0.000 1.147 46 L HN 0.966 nan 8.230 nan 0.000 0.483 47 L N 5.153 126.296 121.223 -0.133 0.000 2.453 47 L HA 0.301 4.624 4.340 -0.028 0.000 0.190 47 L C 0.025 176.849 176.870 -0.078 0.000 1.093 47 L CA -0.031 54.707 54.840 -0.170 0.000 0.834 47 L CB 0.056 41.953 42.059 -0.270 0.000 1.090 47 L HN 0.439 nan 8.230 nan 0.000 0.489 48 I N -0.146 120.405 120.570 -0.032 0.000 2.545 48 I HA 0.293 4.446 4.170 -0.028 0.000 0.292 48 I C -0.986 175.130 176.117 -0.001 0.000 1.040 48 I CA -0.688 60.604 61.300 -0.013 0.000 1.068 48 I CB 1.659 39.713 38.000 0.090 0.000 1.251 48 I HN 0.035 nan 8.210 nan 0.000 0.424 49 Y N 1.418 121.692 120.300 -0.044 0.000 2.570 49 Y HA 0.593 5.133 4.550 -0.018 0.000 0.345 49 Y C 0.234 176.109 175.900 -0.040 0.000 1.014 49 Y CA -1.629 56.423 58.100 -0.079 0.000 1.063 49 Y CB 0.827 39.241 38.460 -0.076 0.000 1.272 49 Y HN 0.675 nan 8.280 nan 0.000 0.477 50 D N 1.402 121.888 120.400 0.144 0.000 2.723 50 D HA -0.244 4.379 4.640 -0.028 0.000 0.236 50 D C 1.024 177.328 176.300 0.007 0.000 1.138 50 D CA 1.950 55.992 54.000 0.071 0.000 0.676 50 D CB -1.103 39.796 40.800 0.164 0.000 1.069 50 D HN 1.685 nan 8.370 nan 0.000 0.430 51 A N -1.335 121.492 122.820 0.012 0.000 2.617 51 A HA -0.374 3.929 4.320 -0.028 0.000 0.236 51 A C 1.769 179.439 177.584 0.143 0.000 0.514 51 A CA 3.075 55.193 52.037 0.135 0.000 1.126 51 A CB -2.089 17.077 19.000 0.276 0.000 1.393 51 A HN 1.499 nan 8.150 nan 0.000 0.693 52 S N -1.960 113.748 115.700 0.014 0.000 2.787 52 S HA 0.545 4.998 4.470 -0.028 0.000 0.255 52 S C 0.239 174.751 174.600 -0.146 0.000 1.051 52 S CA 0.851 59.035 58.200 -0.028 0.000 1.124 52 S CB 0.255 63.449 63.200 -0.011 0.000 1.104 52 S HN 0.967 nan 8.310 nan 0.000 0.623 53 S N 3.473 118.977 115.700 -0.327 0.000 2.489 53 S HA 0.423 4.876 4.470 -0.028 0.000 0.277 53 S C -0.334 173.931 174.600 -0.558 0.000 1.230 53 S CA -0.591 57.263 58.200 -0.576 0.000 1.053 53 S CB 0.888 63.391 63.200 -1.162 0.000 0.955 53 S HN 0.513 nan 8.310 nan 0.000 0.488 54 L N 4.022 125.072 121.223 -0.287 0.000 2.361 54 L HA 0.336 4.659 4.340 -0.028 0.000 0.278 54 L C 0.409 177.251 176.870 -0.047 0.000 1.113 54 L CA -0.175 54.591 54.840 -0.124 0.000 0.849 54 L CB 0.458 42.496 42.059 -0.035 0.000 1.155 54 L HN 0.670 nan 8.230 nan 0.000 0.452 55 E N 3.601 123.831 120.200 0.049 0.000 2.414 55 E HA -0.026 4.307 4.350 -0.028 0.000 0.263 55 E C -0.136 176.543 176.600 0.131 0.000 1.000 55 E CA 0.346 56.875 56.400 0.214 0.000 0.914 55 E CB 0.655 30.459 29.700 0.173 0.000 0.948 55 E HN 0.617 nan 8.360 nan 0.000 0.444 56 S N 3.312 119.100 115.700 0.147 0.000 2.546 56 S HA 0.329 4.782 4.470 -0.028 0.000 0.290 56 S C 1.108 175.747 174.600 0.066 0.000 1.290 56 S CA 0.945 59.200 58.200 0.090 0.000 1.069 56 S CB -0.403 62.843 63.200 0.078 0.000 0.846 56 S HN 1.085 nan 8.310 nan 0.000 0.495 57 G N 2.869 111.703 108.800 0.057 0.000 2.195 57 G HA2 -0.221 3.722 3.960 -0.028 0.000 0.246 57 G HA3 -0.221 3.722 3.960 -0.028 0.000 0.246 57 G C 0.055 174.989 174.900 0.057 0.000 0.984 57 G CA 0.029 45.159 45.100 0.051 0.000 0.633 57 G HN 1.056 nan 8.290 nan 0.000 0.525 58 V N 3.889 123.839 119.914 0.060 0.000 2.498 58 V HA 0.463 4.566 4.120 -0.028 0.000 0.279 58 V C -0.898 175.279 176.094 0.138 0.000 1.048 58 V CA -1.274 61.068 62.300 0.070 0.000 0.967 58 V CB 1.304 33.135 31.823 0.014 0.000 0.988 58 V HN 0.300 nan 8.190 nan 0.000 0.473 59 P HA 0.004 nan 4.420 nan 0.000 0.266 59 P C 0.913 178.325 177.300 0.186 0.000 1.193 59 P CA 0.156 63.372 63.100 0.193 0.000 0.770 59 P CB 0.637 32.466 31.700 0.215 0.000 0.836 60 S N 2.633 118.377 115.700 0.074 0.000 2.469 60 S HA -0.176 4.277 4.470 -0.028 0.000 0.238 60 S C 1.694 176.275 174.600 -0.031 0.000 0.998 60 S CA 0.456 58.673 58.200 0.029 0.000 0.957 60 S CB -0.614 62.586 63.200 -0.001 0.000 0.764 60 S HN 0.413 nan 8.310 nan 0.000 0.514 61 R N 0.373 120.805 120.500 -0.113 0.000 2.096 61 R HA -0.040 4.283 4.340 -0.028 0.000 0.240 61 R C -0.017 176.045 176.300 -0.396 0.000 1.139 61 R CA 1.095 56.988 56.100 -0.344 0.000 0.952 61 R CB -0.556 29.351 30.300 -0.656 0.000 0.854 61 R HN 0.491 nan 8.270 nan 0.000 0.436 62 F N 0.755 120.660 119.950 -0.073 0.000 2.399 62 F HA 0.155 4.663 4.527 -0.032 0.000 0.342 62 F C 0.737 176.471 175.800 -0.110 0.000 1.106 62 F CA -0.364 57.574 58.000 -0.105 0.000 1.196 62 F CB 1.172 40.127 39.000 -0.076 0.000 1.163 62 F HN -0.037 nan 8.300 nan 0.000 0.547 63 S N 0.708 116.426 115.700 0.028 0.000 2.550 63 S HA 0.900 5.353 4.470 -0.028 0.000 0.270 63 S C -0.818 173.728 174.600 -0.090 0.000 1.145 63 S CA -0.717 57.463 58.200 -0.032 0.000 0.852 63 S CB 1.650 64.817 63.200 -0.056 0.000 1.119 63 S HN 1.046 nan 8.310 nan 0.000 0.465 64 G N 0.278 109.043 108.800 -0.060 0.000 2.619 64 G HA2 0.806 4.749 3.960 -0.028 0.000 0.296 64 G HA3 0.806 4.749 3.960 -0.028 0.000 0.296 64 G C -0.898 174.025 174.900 0.039 0.000 1.334 64 G CA -0.420 44.659 45.100 -0.035 0.000 0.934 64 G HN 1.756 nan 8.290 nan 0.000 0.476 65 S N -1.217 114.545 115.700 0.103 0.000 2.588 65 S HA 0.954 5.407 4.470 -0.028 0.000 0.269 65 S C -0.199 174.469 174.600 0.113 0.000 1.157 65 S CA 0.009 58.257 58.200 0.080 0.000 0.824 65 S CB 1.710 64.914 63.200 0.006 0.000 1.126 65 S HN 2.675 nan 8.310 nan 0.000 0.464 66 G N -0.133 108.660 108.800 -0.011 0.000 2.340 66 G HA2 0.468 4.411 3.960 -0.028 0.000 0.527 66 G HA3 0.468 4.411 3.960 -0.028 0.000 0.527 66 G C -0.758 173.890 174.900 -0.420 0.000 1.381 66 G CA -0.022 44.909 45.100 -0.282 0.000 1.001 66 G HN 1.886 nan 8.290 nan 0.000 0.626 67 S N -1.487 113.714 115.700 -0.832 0.000 2.595 67 S HA 0.810 5.263 4.470 -0.028 0.000 0.270 67 S C 1.041 175.305 174.600 -0.559 0.000 1.145 67 S CA 1.308 59.203 58.200 -0.508 0.000 0.825 67 S CB 0.911 63.996 63.200 -0.192 0.000 1.107 67 S HN 3.006 nan 8.310 nan 0.000 0.461 68 G N 2.051 110.740 108.800 -0.186 0.000 2.846 68 G HA2 -0.351 3.591 3.960 -0.028 0.000 0.317 68 G HA3 -0.351 3.591 3.960 -0.028 0.000 0.317 68 G C 0.914 175.819 174.900 0.008 0.000 1.210 68 G CA 1.673 46.712 45.100 -0.101 0.000 0.972 68 G HN 2.027 nan 8.290 nan 0.000 0.567 69 T N -1.557 112.949 114.554 -0.081 0.000 3.003 69 T HA 0.495 4.828 4.350 -0.028 0.000 0.261 69 T C 0.155 174.861 174.700 0.008 0.000 1.003 69 T CA 1.007 63.150 62.100 0.072 0.000 0.917 69 T CB 0.757 69.656 68.868 0.051 0.000 1.084 69 T HN 0.532 nan 8.240 nan 0.000 0.522 70 E N 1.334 121.326 120.200 -0.346 0.000 2.158 70 E HA 0.637 4.970 4.350 -0.028 0.000 0.271 70 E C -1.439 174.795 176.600 -0.609 0.000 0.911 70 E CA -0.664 55.572 56.400 -0.274 0.000 0.767 70 E CB 1.491 31.073 29.700 -0.197 0.000 1.120 70 E HN 0.384 nan 8.360 nan 0.000 0.405 71 F N 0.174 120.183 119.950 0.098 0.000 2.591 71 F HA 0.437 4.946 4.527 -0.030 0.000 0.309 71 F C 0.249 176.247 175.800 0.330 0.000 1.098 71 F CA -0.781 57.334 58.000 0.191 0.000 0.937 71 F CB 2.300 41.405 39.000 0.174 0.000 1.250 71 F HN 0.228 nan 8.300 nan 0.000 0.447 72 T N 0.287 115.119 114.554 0.464 0.000 2.903 72 T HA 0.800 5.133 4.350 -0.028 0.000 0.299 72 T C -1.813 172.810 174.700 -0.130 0.000 1.093 72 T CA -0.801 61.425 62.100 0.211 0.000 1.002 72 T CB 2.042 70.935 68.868 0.042 0.000 1.127 72 T HN 0.610 nan 8.240 nan 0.000 0.488 73 L N 2.231 123.076 121.223 -0.631 0.000 2.385 73 L HA 0.814 5.137 4.340 -0.028 0.000 0.273 73 L C -0.310 176.253 176.870 -0.511 0.000 0.990 73 L CA -0.033 54.244 54.840 -0.939 0.000 0.821 73 L CB 2.089 43.038 42.059 -1.851 0.000 1.279 73 L HN 1.170 nan 8.230 nan 0.000 0.412 74 T N 2.864 117.216 114.554 -0.336 0.000 2.861 74 T HA 0.732 5.065 4.350 -0.028 0.000 0.287 74 T C -0.438 174.111 174.700 -0.252 0.000 1.003 74 T CA -0.520 61.426 62.100 -0.257 0.000 0.977 74 T CB 1.150 69.909 68.868 -0.182 0.000 0.996 74 T HN 0.476 nan 8.240 nan 0.000 0.448 75 I N 3.166 123.557 120.570 -0.298 0.000 2.389 75 I HA 0.357 4.510 4.170 -0.028 0.000 0.288 75 I C 0.383 176.312 176.117 -0.313 0.000 0.999 75 I CA -0.952 60.102 61.300 -0.410 0.000 1.129 75 I CB 2.103 39.814 38.000 -0.483 0.000 1.288 75 I HN 0.890 nan 8.210 nan 0.000 0.444 76 S N 3.808 119.330 115.700 -0.297 0.000 2.411 76 S HA 0.403 4.856 4.470 -0.028 0.000 0.294 76 S C -0.026 174.447 174.600 -0.212 0.000 1.115 76 S CA -0.297 57.779 58.200 -0.207 0.000 1.071 76 S CB 0.576 63.678 63.200 -0.163 0.000 0.967 76 S HN 0.766 nan 8.310 nan 0.000 0.488 77 T N 3.284 117.733 114.554 -0.175 0.000 1.969 77 T HA -0.169 4.164 4.350 -0.028 0.000 0.592 77 T C -0.277 174.303 174.700 -0.201 0.000 0.903 77 T CA 0.037 62.046 62.100 -0.151 0.000 3.149 77 T CB -1.505 67.290 68.868 -0.122 0.000 1.870 77 T HN 0.904 nan 8.240 nan 0.000 0.458 78 L N 3.375 124.479 121.223 -0.197 0.000 2.456 78 L HA 0.424 4.747 4.340 -0.028 0.000 0.272 78 L C 0.695 177.440 176.870 -0.208 0.000 1.189 78 L CA -0.227 54.456 54.840 -0.262 0.000 0.846 78 L CB 0.342 42.221 42.059 -0.300 0.000 1.111 78 L HN 0.468 nan 8.230 nan 0.000 0.475 79 R N 5.118 125.491 120.500 -0.212 0.000 2.732 79 R HA 0.372 4.695 4.340 -0.028 0.000 0.278 79 R C -1.753 174.501 176.300 -0.076 0.000 0.976 79 R CA -2.509 53.532 56.100 -0.097 0.000 0.963 79 R CB 0.705 30.974 30.300 -0.051 0.000 1.150 79 R HN 0.411 nan 8.270 nan 0.000 0.478 80 P HA -0.209 nan 4.420 nan 0.000 0.217 80 P C 0.454 177.897 177.300 0.239 0.000 1.148 80 P CA 1.498 64.753 63.100 0.258 0.000 0.834 80 P CB 0.341 32.154 31.700 0.188 0.000 0.783 81 E N -0.540 119.734 120.200 0.123 0.000 2.502 81 E HA -0.077 4.256 4.350 -0.028 0.000 0.194 81 E C 0.766 177.438 176.600 0.120 0.000 1.062 81 E CA 0.531 57.007 56.400 0.127 0.000 0.867 81 E CB -0.786 28.977 29.700 0.106 0.000 0.888 81 E HN 0.287 nan 8.360 nan 0.000 0.510 82 D N 0.406 120.826 120.400 0.033 0.000 2.349 82 D HA 0.020 4.643 4.640 -0.028 0.000 0.215 82 D C -0.317 176.004 176.300 0.035 0.000 1.016 82 D CA 0.108 54.153 54.000 0.076 0.000 0.870 82 D CB -0.197 40.579 40.800 -0.040 0.000 0.917 82 D HN 0.105 nan 8.370 nan 0.000 0.524 83 F N 1.440 121.491 119.950 0.169 0.000 2.494 83 F HA 0.394 4.907 4.527 -0.024 0.000 0.351 83 F C 0.922 176.795 175.800 0.121 0.000 1.205 83 F CA -0.287 57.805 58.000 0.153 0.000 1.125 83 F CB 0.127 39.188 39.000 0.101 0.000 1.268 83 F HN -0.154 nan 8.300 nan 0.000 0.593 84 A N 1.623 124.595 122.820 0.254 0.000 2.573 84 A HA 0.767 5.070 4.320 -0.028 0.000 0.310 84 A C -0.838 176.768 177.584 0.037 0.000 1.142 84 A CA -0.794 51.291 52.037 0.079 0.000 0.620 84 A CB 0.699 19.646 19.000 -0.089 0.000 1.382 84 A HN 0.219 nan 8.150 nan 0.000 0.545 85 T N 0.786 115.280 114.554 -0.101 0.000 2.823 85 T HA 0.650 4.983 4.350 -0.028 0.000 0.279 85 T C -1.572 172.953 174.700 -0.291 0.000 0.998 85 T CA 0.258 62.298 62.100 -0.101 0.000 0.994 85 T CB 0.424 69.245 68.868 -0.079 0.000 0.960 85 T HN 0.341 nan 8.240 nan 0.000 0.448 86 Y N 1.583 121.825 120.300 -0.097 0.000 2.409 86 Y HA 0.609 5.144 4.550 -0.025 0.000 0.339 86 Y C -0.524 175.342 175.900 -0.056 0.000 1.033 86 Y CA -1.053 57.085 58.100 0.064 0.000 1.094 86 Y CB 1.224 39.790 38.460 0.177 0.000 1.210 86 Y HN 0.580 nan 8.280 nan 0.000 0.456 87 Y N 0.947 121.543 120.300 0.493 0.000 2.536 87 Y HA 0.616 5.149 4.550 -0.029 0.000 0.347 87 Y C -0.093 176.024 175.900 0.362 0.000 1.000 87 Y CA -1.372 56.965 58.100 0.394 0.000 1.051 87 Y CB 1.624 40.272 38.460 0.313 0.000 1.259 87 Y HN 0.754 nan 8.280 nan 0.000 0.468 88 c N 0.801 119.504 118.600 0.172 0.000 2.470 88 c HA 0.864 5.417 4.570 -0.028 0.000 0.341 88 c C -0.781 173.217 174.090 -0.153 0.000 1.190 88 c CA -0.736 55.366 56.329 -0.377 0.000 1.904 88 c CB 1.386 43.253 42.510 -1.073 0.000 2.354 88 c HN 0.909 nan 8.230 nan 0.000 0.509 89 Q N 1.317 120.922 119.800 -0.326 0.000 2.284 89 Q HA 0.353 4.676 4.340 -0.028 0.000 0.269 89 Q C -1.640 174.062 176.000 -0.496 0.000 1.026 89 Q CA -0.117 55.382 55.803 -0.506 0.000 0.831 89 Q CB 2.000 30.268 28.738 -0.782 0.000 1.322 89 Q HN 0.916 nan 8.270 nan 0.000 0.419 90 Q N 4.463 123.981 119.800 -0.471 0.000 2.271 90 Q HA 0.296 4.619 4.340 -0.028 0.000 0.258 90 Q C -1.289 174.423 176.000 -0.481 0.000 0.936 90 Q CA -0.275 55.270 55.803 -0.431 0.000 0.909 90 Q CB 1.241 29.788 28.738 -0.318 0.000 1.253 90 Q HN 0.762 nan 8.270 nan 0.000 0.440 91 L N 4.286 125.169 121.223 -0.566 0.000 3.218 91 L HA 0.228 4.551 4.340 -0.028 0.000 0.279 91 L C 0.771 177.276 176.870 -0.608 0.000 1.287 91 L CA -0.024 54.221 54.840 -0.992 0.000 1.024 91 L CB -0.035 41.459 42.059 -0.942 0.000 1.409 91 L HN 0.712 nan 8.230 nan 0.000 0.580 92 H N -0.140 118.631 119.070 -0.499 0.000 2.451 92 H HA 0.291 4.832 4.556 -0.026 0.000 0.294 92 H C -0.260 174.870 175.328 -0.330 0.000 1.028 92 H CA 0.659 56.428 56.048 -0.465 0.000 1.349 92 H CB 0.476 29.857 29.762 -0.636 0.000 1.444 92 H HN 0.007 nan 8.280 nan 0.000 0.538 93 F N 0.192 120.011 119.950 -0.218 0.000 2.520 93 F HA 0.291 4.803 4.527 -0.026 0.000 0.322 93 F C -0.928 174.803 175.800 -0.114 0.000 1.103 93 F CA -1.547 56.344 58.000 -0.182 0.000 0.926 93 F CB 0.630 39.588 39.000 -0.070 0.000 1.154 93 F HN -0.058 nan 8.300 nan 0.000 0.453 94 Y N 3.493 123.935 120.300 0.236 0.000 2.319 94 Y HA 0.383 4.917 4.550 -0.027 0.000 0.328 94 Y C -1.452 174.484 175.900 0.060 0.000 1.133 94 Y CA -1.662 56.493 58.100 0.093 0.000 1.265 94 Y CB 0.091 38.537 38.460 -0.024 0.000 1.218 94 Y HN 0.339 nan 8.280 nan 0.000 0.508 95 P HA 0.119 nan 4.420 nan 0.000 0.278 95 P C -1.066 176.316 177.300 0.137 0.000 1.238 95 P CA -0.399 62.792 63.100 0.152 0.000 0.794 95 P CB 0.682 32.446 31.700 0.107 0.000 0.955 96 H N 0.828 119.880 119.070 -0.030 0.000 3.392 96 H HA 0.099 4.639 4.556 -0.027 0.000 0.253 96 H C 0.728 175.945 175.328 -0.186 0.000 1.682 96 H CA -0.561 55.386 56.048 -0.169 0.000 1.535 96 H CB -0.305 29.337 29.762 -0.201 0.000 1.823 96 H HN 0.451 nan 8.280 nan 0.000 0.576 97 T N -0.223 114.320 114.554 -0.018 0.000 2.900 97 T HA 0.136 4.469 4.350 -0.028 0.000 0.307 97 T C 0.005 174.601 174.700 -0.174 0.000 1.065 97 T CA -0.426 61.669 62.100 -0.009 0.000 1.105 97 T CB 0.788 69.681 68.868 0.042 0.000 0.979 97 T HN 0.133 nan 8.240 nan 0.000 0.544 98 F N 0.235 120.177 119.950 -0.014 0.000 2.470 98 F HA 0.630 5.140 4.527 -0.028 0.000 0.329 98 F C 1.238 177.060 175.800 0.036 0.000 1.072 98 F CA -0.587 57.404 58.000 -0.016 0.000 0.989 98 F CB 1.423 40.378 39.000 -0.075 0.000 1.193 98 F HN 0.970 nan 8.300 nan 0.000 0.481 99 G N 0.092 109.049 108.800 0.262 0.000 2.616 99 G HA2 0.376 4.319 3.960 -0.028 0.000 0.268 99 G HA3 0.376 4.319 3.960 -0.028 0.000 0.268 99 G C 0.949 176.034 174.900 0.309 0.000 1.213 99 G CA -0.264 44.960 45.100 0.207 0.000 0.926 99 G HN 0.922 nan 8.290 nan 0.000 0.523 100 G N -1.418 107.513 108.800 0.218 0.000 2.744 100 G HA2 0.468 4.411 3.960 -0.028 0.000 0.211 100 G HA3 0.468 4.411 3.960 -0.028 0.000 0.211 100 G C 1.006 176.032 174.900 0.209 0.000 1.143 100 G CA 0.960 46.190 45.100 0.217 0.000 0.788 100 G HN 1.961 nan 8.290 nan 0.000 0.534 101 G N -1.783 107.088 108.800 0.118 0.000 2.712 101 G HA2 0.230 4.173 3.960 -0.028 0.000 0.686 101 G HA3 0.230 4.173 3.960 -0.028 0.000 0.686 101 G C -0.366 174.483 174.900 -0.084 0.000 1.321 101 G CA -0.074 44.867 45.100 -0.266 0.000 0.813 101 G HN 0.979 nan 8.290 nan 0.000 0.599 102 T N -0.055 114.456 114.554 -0.071 0.000 2.890 102 T HA 0.611 4.944 4.350 -0.028 0.000 0.295 102 T C 0.197 174.955 174.700 0.097 0.000 0.993 102 T CA -0.300 61.836 62.100 0.061 0.000 0.979 102 T CB 0.777 69.724 68.868 0.131 0.000 0.967 102 T HN 0.934 nan 8.240 nan 0.000 0.441 103 R N 4.630 125.184 120.500 0.090 0.000 2.234 103 R HA 0.561 4.884 4.340 -0.028 0.000 0.324 103 R C -1.250 175.165 176.300 0.192 0.000 1.054 103 R CA -0.398 55.781 56.100 0.132 0.000 0.912 103 R CB 0.517 30.878 30.300 0.103 0.000 1.030 103 R HN 0.477 nan 8.270 nan 0.000 0.455 104 V N 5.993 126.070 119.914 0.271 0.000 2.347 104 V HA 0.195 4.298 4.120 -0.028 0.000 0.280 104 V C -0.211 176.147 176.094 0.440 0.000 1.021 104 V CA -0.636 61.852 62.300 0.314 0.000 0.847 104 V CB 1.192 33.199 31.823 0.305 0.000 0.990 104 V HN 0.910 nan 8.190 nan 0.000 0.444 105 D N 3.910 124.567 120.400 0.429 0.000 2.450 105 D HA 0.428 5.051 4.640 -0.028 0.000 0.238 105 D C -0.431 176.012 176.300 0.239 0.000 1.020 105 D CA -0.787 53.442 54.000 0.382 0.000 1.010 105 D CB 2.046 43.063 40.800 0.363 0.000 1.342 105 D HN 0.187 nan 8.370 nan 0.000 0.530 106 V N 0.925 120.664 119.914 -0.291 0.000 2.479 106 V HA 0.165 4.268 4.120 -0.028 0.000 0.281 106 V C 1.114 177.104 176.094 -0.174 0.000 1.031 106 V CA -0.317 61.658 62.300 -0.541 0.000 1.038 106 V CB 0.095 31.455 31.823 -0.771 0.000 0.981 106 V HN 0.488 nan 8.190 nan 0.000 0.478 107 R N 5.394 125.857 120.500 -0.061 0.000 2.441 107 R HA 0.622 4.945 4.340 -0.028 0.000 0.284 107 R C 0.072 176.200 176.300 -0.287 0.000 1.070 107 R CA -0.432 55.631 56.100 -0.062 0.000 1.047 107 R CB 0.684 31.033 30.300 0.081 0.000 1.016 107 R HN 0.964 nan 8.270 nan 0.000 0.477 108 R N 0.226 120.428 120.500 -0.496 0.000 2.747 108 R HA 0.242 4.565 4.340 -0.028 0.000 0.272 108 R C -1.217 174.943 176.300 -0.233 0.000 1.032 108 R CA -0.928 54.930 56.100 -0.404 0.000 0.896 108 R CB 0.802 30.779 30.300 -0.539 0.000 1.253 108 R HN 0.463 nan 8.270 nan 0.000 0.461 109 T N 0.412 114.908 114.554 -0.096 0.000 2.926 109 T HA 0.179 4.512 4.350 -0.028 0.000 0.307 109 T C 0.208 174.998 174.700 0.150 0.000 1.059 109 T CA -0.385 61.736 62.100 0.035 0.000 1.122 109 T CB 0.500 69.384 68.868 0.027 0.000 0.972 109 T HN 0.345 nan 8.240 nan 0.000 0.545 110 V N 3.966 124.016 119.914 0.227 0.000 2.617 110 V HA 0.397 4.500 4.120 -0.028 0.000 0.304 110 V C 0.713 176.963 176.094 0.260 0.000 1.040 110 V CA 0.400 62.888 62.300 0.314 0.000 1.149 110 V CB 0.117 32.071 31.823 0.218 0.000 0.914 110 V HN 1.046 nan 8.190 nan 0.000 0.487 111 A N 4.991 128.012 122.820 0.335 0.000 2.375 111 A HA 0.823 5.126 4.320 -0.028 0.000 0.295 111 A C 0.003 177.705 177.584 0.197 0.000 1.066 111 A CA -0.168 52.006 52.037 0.228 0.000 0.722 111 A CB 1.234 20.348 19.000 0.191 0.000 1.206 111 A HN 1.293 nan 8.150 nan 0.000 0.435 112 A N 4.242 127.130 122.820 0.114 0.000 2.407 112 A HA 0.695 4.998 4.320 -0.028 0.000 0.248 112 A C -2.164 175.390 177.584 -0.050 0.000 1.082 112 A CA -1.130 50.899 52.037 -0.013 0.000 0.785 112 A CB -0.273 18.749 19.000 0.035 0.000 1.020 112 A HN 0.614 nan 8.150 nan 0.000 0.489 113 P HA 0.217 nan 4.420 nan 0.000 0.277 113 P C -0.613 176.689 177.300 0.003 0.000 1.240 113 P CA -0.256 62.843 63.100 -0.002 0.000 0.798 113 P CB 1.072 32.677 31.700 -0.159 0.000 0.979 114 S N 0.858 116.616 115.700 0.097 0.000 2.452 114 S HA 0.310 4.763 4.470 -0.028 0.000 0.284 114 S C 0.145 174.748 174.600 0.005 0.000 1.171 114 S CA -0.539 57.683 58.200 0.038 0.000 1.064 114 S CB 0.283 63.627 63.200 0.240 0.000 0.967 114 S HN 0.182 nan 8.310 nan 0.000 0.484 115 V N 4.916 124.663 119.914 -0.278 0.000 2.427 115 V HA 0.595 4.698 4.120 -0.028 0.000 0.286 115 V C -0.809 174.952 176.094 -0.556 0.000 1.034 115 V CA -0.544 61.617 62.300 -0.233 0.000 0.893 115 V CB 0.626 32.332 31.823 -0.195 0.000 0.982 115 V HN 0.728 nan 8.190 nan 0.000 0.452 116 F N 4.112 124.017 119.950 -0.075 0.000 2.565 116 F HA 0.655 5.165 4.527 -0.029 0.000 0.313 116 F C -0.259 175.369 175.800 -0.288 0.000 1.091 116 F CA -0.659 57.209 58.000 -0.220 0.000 0.915 116 F CB 1.909 40.750 39.000 -0.265 0.000 1.208 116 F HN 0.313 nan 8.300 nan 0.000 0.453 117 I N 2.746 123.187 120.570 -0.215 0.000 2.474 117 I HA 0.586 4.739 4.170 -0.028 0.000 0.294 117 I C -1.721 174.226 176.117 -0.284 0.000 1.005 117 I CA -0.688 60.583 61.300 -0.049 0.000 1.113 117 I CB 1.273 39.380 38.000 0.178 0.000 1.289 117 I HN 0.438 nan 8.210 nan 0.000 0.436 118 F N 8.084 128.184 119.950 0.250 0.000 2.477 118 F HA 0.538 5.048 4.527 -0.029 0.000 0.335 118 F C -2.161 173.627 175.800 -0.018 0.000 1.130 118 F CA -2.126 55.919 58.000 0.075 0.000 0.948 118 F CB 1.438 40.476 39.000 0.064 0.000 1.154 118 F HN 0.255 nan 8.300 nan 0.000 0.439 119 P HA 0.219 nan 4.420 nan 0.000 0.276 119 P C -2.692 174.491 177.300 -0.194 0.000 1.252 119 P CA -1.504 61.335 63.100 -0.434 0.000 0.802 119 P CB 0.523 31.619 31.700 -1.007 0.000 1.035 120 P HA 0.052 nan 4.420 nan 0.000 0.274 120 P C -0.005 177.177 177.300 -0.196 0.000 1.231 120 P CA -0.018 62.915 63.100 -0.277 0.000 0.790 120 P CB 0.430 31.831 31.700 -0.499 0.000 0.951 121 S N 0.532 116.150 115.700 -0.135 0.000 2.601 121 S HA 0.139 4.592 4.470 -0.028 0.000 0.271 121 S C 0.769 175.328 174.600 -0.069 0.000 1.305 121 S CA -0.423 57.725 58.200 -0.086 0.000 1.022 121 S CB 0.416 63.574 63.200 -0.070 0.000 0.940 121 S HN 0.307 nan 8.310 nan 0.000 0.525 122 D N 0.874 121.254 120.400 -0.034 0.000 2.178 122 D HA -0.096 4.527 4.640 -0.028 0.000 0.201 122 D C 1.666 177.955 176.300 -0.018 0.000 0.980 122 D CA 1.198 55.192 54.000 -0.010 0.000 0.842 122 D CB -0.237 40.566 40.800 0.005 0.000 0.948 122 D HN 0.851 nan 8.370 nan 0.000 0.472 123 E N 0.480 120.663 120.200 -0.028 0.000 2.051 123 E HA -0.227 4.106 4.350 -0.028 0.000 0.192 123 E C 1.971 178.550 176.600 -0.034 0.000 0.991 123 E CA 0.908 57.292 56.400 -0.027 0.000 0.799 123 E CB 0.060 29.742 29.700 -0.031 0.000 0.748 123 E HN 0.256 nan 8.360 nan 0.000 0.449 124 Q N 0.283 120.053 119.800 -0.051 0.000 2.119 124 Q HA -0.142 4.181 4.340 -0.028 0.000 0.201 124 Q C 2.388 178.355 176.000 -0.054 0.000 0.972 124 Q CA 0.824 56.592 55.803 -0.059 0.000 0.847 124 Q CB -0.014 28.672 28.738 -0.086 0.000 0.903 124 Q HN 0.362 nan 8.270 nan 0.000 0.433 125 L N 0.549 121.740 121.223 -0.052 0.000 2.129 125 L HA -0.232 4.091 4.340 -0.028 0.000 0.212 125 L C 2.306 179.174 176.870 -0.004 0.000 1.087 125 L CA 1.360 56.184 54.840 -0.026 0.000 0.757 125 L CB -0.395 41.670 42.059 0.010 0.000 0.896 125 L HN 0.180 nan 8.230 nan 0.000 0.434 126 K N -0.033 120.363 120.400 -0.006 0.000 2.209 126 K HA -0.140 4.163 4.320 -0.028 0.000 0.204 126 K C 2.226 178.824 176.600 -0.004 0.000 1.048 126 K CA 1.581 57.867 56.287 -0.001 0.000 0.940 126 K CB -0.153 32.344 32.500 -0.004 0.000 0.729 126 K HN 0.403 nan 8.250 nan 0.000 0.451 127 S N -0.743 114.949 115.700 -0.013 0.000 2.489 127 S HA 0.043 4.496 4.470 -0.028 0.000 0.228 127 S C 1.471 176.065 174.600 -0.009 0.000 0.995 127 S CA 0.641 58.833 58.200 -0.014 0.000 0.934 127 S CB 0.211 63.397 63.200 -0.023 0.000 0.771 127 S HN 0.436 nan 8.310 nan 0.000 0.522 128 G N -0.438 108.359 108.800 -0.005 0.000 2.176 128 G HA2 -0.154 3.788 3.960 -0.028 0.000 0.232 128 G HA3 -0.154 3.788 3.960 -0.028 0.000 0.232 128 G C 0.109 175.008 174.900 -0.002 0.000 0.986 128 G CA 0.096 45.199 45.100 0.004 0.000 0.643 128 G HN 0.697 nan 8.290 nan 0.000 0.522 129 T N 0.093 114.633 114.554 -0.023 0.000 2.906 129 T HA 0.784 5.117 4.350 -0.028 0.000 0.295 129 T C -0.344 174.304 174.700 -0.087 0.000 1.061 129 T CA 0.362 62.437 62.100 -0.041 0.000 1.000 129 T CB 2.027 70.869 68.868 -0.044 0.000 1.103 129 T HN 1.476 nan 8.240 nan 0.000 0.486 130 A N 1.711 124.456 122.820 -0.125 0.000 2.319 130 A HA 0.741 5.044 4.320 -0.028 0.000 0.310 130 A C -0.307 177.133 177.584 -0.239 0.000 1.152 130 A CA -0.649 51.232 52.037 -0.259 0.000 0.783 130 A CB 1.006 19.746 19.000 -0.433 0.000 1.184 130 A HN 0.639 nan 8.150 nan 0.000 0.474 131 S N 0.946 116.510 115.700 -0.228 0.000 2.437 131 S HA 0.527 4.980 4.470 -0.028 0.000 0.305 131 S C -0.609 173.890 174.600 -0.169 0.000 1.109 131 S CA -0.502 57.592 58.200 -0.176 0.000 1.099 131 S CB 1.419 64.552 63.200 -0.112 0.000 1.004 131 S HN 0.998 nan 8.310 nan 0.000 0.475 132 V N 5.671 125.477 119.914 -0.179 0.000 2.448 132 V HA 0.756 4.859 4.120 -0.028 0.000 0.295 132 V C -0.505 175.653 176.094 0.107 0.000 1.025 132 V CA -0.569 61.709 62.300 -0.036 0.000 0.859 132 V CB 1.452 33.234 31.823 -0.069 0.000 0.988 132 V HN 0.711 nan 8.190 nan 0.000 0.431 133 V N 5.094 125.240 119.914 0.387 0.000 2.628 133 V HA 0.745 4.848 4.120 -0.028 0.000 0.306 133 V C -0.421 176.095 176.094 0.704 0.000 1.045 133 V CA -0.592 62.027 62.300 0.531 0.000 0.905 133 V CB 1.246 33.271 31.823 0.336 0.000 0.997 133 V HN 1.028 nan 8.190 nan 0.000 0.436 134 c N 6.716 125.689 118.600 0.622 0.000 2.345 134 c HA 0.809 5.362 4.570 -0.028 0.000 0.323 134 c C -0.545 173.720 174.090 0.292 0.000 1.276 134 c CA -0.528 55.986 56.329 0.309 0.000 1.543 134 c CB 0.412 42.846 42.510 -0.125 0.000 2.211 134 c HN 1.103 nan 8.230 nan 0.000 0.493 135 L N 6.779 128.201 121.223 0.331 0.000 2.313 135 L HA 0.764 5.087 4.340 -0.028 0.000 0.283 135 L C -1.246 175.807 176.870 0.305 0.000 1.013 135 L CA -0.114 54.933 54.840 0.344 0.000 0.816 135 L CB 1.328 43.654 42.059 0.445 0.000 1.236 135 L HN 0.571 nan 8.230 nan 0.000 0.419 136 L N 5.845 127.228 121.223 0.266 0.000 2.301 136 L HA 0.478 4.801 4.340 -0.028 0.000 0.278 136 L C -0.032 177.089 176.870 0.419 0.000 1.022 136 L CA 0.105 55.095 54.840 0.250 0.000 0.854 136 L CB 0.860 42.968 42.059 0.080 0.000 1.226 136 L HN 0.660 nan 8.230 nan 0.000 0.429 137 N N 3.092 122.017 118.700 0.375 0.000 2.438 137 N HA 0.171 4.894 4.740 -0.028 0.000 0.282 137 N C -0.558 175.105 175.510 0.254 0.000 1.037 137 N CA -0.482 52.747 53.050 0.300 0.000 0.942 137 N CB 0.710 39.365 38.487 0.280 0.000 1.136 137 N HN 0.515 nan 8.380 nan 0.000 0.481 138 N N 2.273 121.044 118.700 0.118 0.000 2.629 138 N HA -0.226 4.497 4.740 -0.028 0.000 0.278 138 N C -1.196 174.376 175.510 0.104 0.000 1.102 138 N CA 1.036 54.106 53.050 0.034 0.000 0.759 138 N CB -1.361 37.154 38.487 0.048 0.000 0.911 138 N HN 0.437 nan 8.380 nan 0.000 0.553 139 F N -1.161 118.840 119.950 0.084 0.000 2.594 139 F HA 0.857 5.367 4.527 -0.029 0.000 0.335 139 F C -0.414 175.545 175.800 0.265 0.000 1.058 139 F CA -1.431 56.587 58.000 0.031 0.000 0.981 139 F CB 1.360 40.206 39.000 -0.255 0.000 1.289 139 F HN 0.066 nan 8.300 nan 0.000 0.490 140 Y N 1.591 122.157 120.300 0.444 0.000 2.474 140 Y HA 0.436 4.968 4.550 -0.029 0.000 0.326 140 Y C -2.952 173.265 175.900 0.528 0.000 1.160 140 Y CA -2.103 56.272 58.100 0.459 0.000 1.056 140 Y CB 2.196 40.795 38.460 0.232 0.000 1.330 140 Y HN 0.544 nan 8.280 nan 0.000 0.447 141 P HA 0.143 nan 4.420 nan 0.000 0.275 141 P C 0.144 177.415 177.300 -0.049 0.000 1.270 141 P CA 0.018 62.633 63.100 -0.807 0.000 0.791 141 P CB 1.113 32.459 31.700 -0.590 0.000 1.089 142 R N -0.035 120.304 120.500 -0.268 0.000 2.096 142 R HA -0.111 4.212 4.340 -0.028 0.000 0.235 142 R C 1.024 177.355 176.300 0.051 0.000 1.127 142 R CA 0.915 56.829 56.100 -0.310 0.000 0.968 142 R CB -0.335 29.477 30.300 -0.814 0.000 0.861 142 R HN 0.538 nan 8.270 nan 0.000 0.440 143 E N 0.283 120.453 120.200 -0.050 0.000 2.493 143 E HA 0.132 4.465 4.350 -0.028 0.000 0.255 143 E C -1.524 175.058 176.600 -0.029 0.000 0.999 143 E CA 0.109 56.478 56.400 -0.051 0.000 0.934 143 E CB 0.658 30.296 29.700 -0.103 0.000 0.940 143 E HN 0.393 nan 8.360 nan 0.000 0.473 144 A N 4.421 127.212 122.820 -0.049 0.000 2.574 144 A HA 0.504 4.807 4.320 -0.028 0.000 0.297 144 A C -1.435 176.087 177.584 -0.103 0.000 1.062 144 A CA -0.884 51.080 52.037 -0.123 0.000 0.686 144 A CB 1.739 20.505 19.000 -0.389 0.000 1.285 144 A HN 0.475 nan 8.150 nan 0.000 0.403 145 K N 1.129 121.463 120.400 -0.110 0.000 2.358 145 K HA 0.646 4.949 4.320 -0.028 0.000 0.260 145 K C -1.646 174.886 176.600 -0.113 0.000 0.956 145 K CA -0.261 55.975 56.287 -0.086 0.000 0.834 145 K CB 1.553 34.011 32.500 -0.070 0.000 1.102 145 K HN 0.509 nan 8.250 nan 0.000 0.431 146 V N 5.115 124.968 119.914 -0.102 0.000 2.417 146 V HA 0.450 4.553 4.120 -0.028 0.000 0.291 146 V C -0.646 175.361 176.094 -0.145 0.000 1.024 146 V CA -0.771 61.427 62.300 -0.169 0.000 0.861 146 V CB 1.559 33.279 31.823 -0.171 0.000 0.985 146 V HN 0.676 nan 8.190 nan 0.000 0.436 147 Q N 3.253 122.933 119.800 -0.200 0.000 2.330 147 Q HA 0.386 4.709 4.340 -0.028 0.000 0.269 147 Q C -1.398 174.515 176.000 -0.146 0.000 1.022 147 Q CA -0.282 55.460 55.803 -0.101 0.000 0.796 147 Q CB 2.750 31.450 28.738 -0.063 0.000 1.271 147 Q HN 0.747 nan 8.270 nan 0.000 0.450 148 W N 2.215 123.517 121.300 0.003 0.000 2.438 148 W HA 0.425 5.067 4.660 -0.028 0.000 0.324 148 W C 0.338 176.844 176.519 -0.022 0.000 1.119 148 W CA -0.382 56.968 57.345 0.008 0.000 1.221 148 W CB 1.341 30.820 29.460 0.032 0.000 1.253 148 W HN 0.179 nan 8.180 nan 0.000 0.555 149 K N 2.032 122.581 120.400 0.248 0.000 2.464 149 K HA 0.631 4.934 4.320 -0.028 0.000 0.253 149 K C -1.598 174.992 176.600 -0.017 0.000 0.933 149 K CA -1.049 55.282 56.287 0.073 0.000 0.801 149 K CB 2.689 35.191 32.500 0.003 0.000 1.271 149 K HN 0.140 nan 8.250 nan 0.000 0.430 150 V N 2.808 122.640 119.914 -0.138 0.000 2.443 150 V HA 0.125 4.228 4.120 -0.028 0.000 0.293 150 V C -0.702 175.226 176.094 -0.276 0.000 1.021 150 V CA -0.730 61.352 62.300 -0.362 0.000 0.848 150 V CB 1.388 32.955 31.823 -0.428 0.000 0.998 150 V HN 0.868 nan 8.190 nan 0.000 0.424 151 D N 5.154 125.397 120.400 -0.262 0.000 2.697 151 D HA -0.197 4.426 4.640 -0.028 0.000 0.235 151 D C 0.986 177.239 176.300 -0.079 0.000 1.167 151 D CA 1.321 55.248 54.000 -0.122 0.000 0.656 151 D CB -0.696 40.104 40.800 -0.000 0.000 1.025 151 D HN 0.942 nan 8.370 nan 0.000 0.419 152 N N -3.804 114.845 118.700 -0.085 0.000 2.900 152 N HA -0.244 4.479 4.740 -0.028 0.000 0.240 152 N C 0.266 175.750 175.510 -0.044 0.000 0.953 152 N CA 1.449 54.467 53.050 -0.054 0.000 0.950 152 N CB -1.512 36.952 38.487 -0.039 0.000 1.102 152 N HN 0.604 nan 8.380 nan 0.000 0.593 153 A N 0.816 123.600 122.820 -0.060 0.000 2.276 153 A HA 0.570 4.873 4.320 -0.028 0.000 0.300 153 A C 0.413 177.978 177.584 -0.031 0.000 1.235 153 A CA -0.523 51.485 52.037 -0.048 0.000 0.867 153 A CB 0.568 19.525 19.000 -0.071 0.000 1.137 153 A HN 0.279 nan 8.150 nan 0.000 0.527 154 L N 2.834 124.052 121.223 -0.008 0.000 2.462 154 L HA 0.187 4.510 4.340 -0.028 0.000 0.272 154 L C -0.029 176.857 176.870 0.028 0.000 1.166 154 L CA 0.623 55.474 54.840 0.019 0.000 0.880 154 L CB 0.341 42.410 42.059 0.016 0.000 1.142 154 L HN 0.657 nan 8.230 nan 0.000 0.473 155 Q N 3.751 123.593 119.800 0.070 0.000 2.256 155 Q HA 0.425 4.748 4.340 -0.028 0.000 0.254 155 Q C -0.645 175.400 176.000 0.075 0.000 0.916 155 Q CA -0.119 55.721 55.803 0.062 0.000 0.932 155 Q CB 1.588 30.375 28.738 0.083 0.000 1.207 155 Q HN 0.713 nan 8.270 nan 0.000 0.426 156 S N -0.046 115.679 115.700 0.041 0.000 2.575 156 S HA 0.591 5.044 4.470 -0.028 0.000 0.278 156 S C 0.472 175.088 174.600 0.027 0.000 1.139 156 S CA 0.416 58.642 58.200 0.043 0.000 0.954 156 S CB 0.971 64.191 63.200 0.033 0.000 1.054 156 S HN 0.866 nan 8.310 nan 0.000 0.483 157 G N 4.147 112.966 108.800 0.032 0.000 2.225 157 G HA2 -0.270 3.673 3.960 -0.028 0.000 0.254 157 G HA3 -0.270 3.673 3.960 -0.028 0.000 0.254 157 G C 0.222 175.127 174.900 0.007 0.000 0.988 157 G CA 0.522 45.634 45.100 0.020 0.000 0.625 157 G HN 1.074 nan 8.290 nan 0.000 0.527 158 N N -0.270 118.427 118.700 -0.006 0.000 2.328 158 N HA 0.406 5.129 4.740 -0.028 0.000 0.247 158 N C 0.283 175.751 175.510 -0.070 0.000 1.165 158 N CA 0.292 53.319 53.050 -0.038 0.000 0.873 158 N CB 0.724 39.177 38.487 -0.057 0.000 1.125 158 N HN 0.646 nan 8.380 nan 0.000 0.513 159 S N -0.343 115.346 115.700 -0.018 0.000 2.569 159 S HA 0.444 4.897 4.470 -0.028 0.000 0.280 159 S C -1.128 173.508 174.600 0.060 0.000 1.111 159 S CA -0.708 57.492 58.200 0.000 0.000 0.887 159 S CB 2.680 65.934 63.200 0.090 0.000 1.095 159 S HN 0.194 nan 8.310 nan 0.000 0.476 160 Q N 0.467 120.315 119.800 0.080 0.000 2.389 160 Q HA 0.517 4.840 4.340 -0.028 0.000 0.277 160 Q C -1.413 174.661 176.000 0.124 0.000 1.082 160 Q CA -0.667 55.187 55.803 0.085 0.000 0.810 160 Q CB 2.713 31.482 28.738 0.051 0.000 1.374 160 Q HN 0.904 nan 8.270 nan 0.000 0.422 161 E N -0.206 120.063 120.200 0.115 0.000 2.416 161 E HA 0.772 5.105 4.350 -0.028 0.000 0.273 161 E C -1.312 175.351 176.600 0.104 0.000 0.935 161 E CA -0.880 55.599 56.400 0.130 0.000 0.784 161 E CB 2.098 31.884 29.700 0.143 0.000 1.301 161 E HN 0.499 nan 8.360 nan 0.000 0.454 162 S N 0.167 115.934 115.700 0.111 0.000 2.564 162 S HA 0.676 5.129 4.470 -0.028 0.000 0.274 162 S C -0.983 173.687 174.600 0.117 0.000 1.124 162 S CA -0.757 57.501 58.200 0.097 0.000 0.869 162 S CB 1.612 64.858 63.200 0.078 0.000 1.105 162 S HN 0.418 nan 8.310 nan 0.000 0.472 163 V N 1.375 121.356 119.914 0.112 0.000 2.823 163 V HA 0.692 4.795 4.120 -0.028 0.000 0.312 163 V C 0.659 176.826 176.094 0.121 0.000 1.072 163 V CA -0.667 61.713 62.300 0.134 0.000 0.937 163 V CB 1.886 33.788 31.823 0.131 0.000 1.013 163 V HN 1.089 nan 8.190 nan 0.000 0.430 164 T N 1.890 116.519 114.554 0.125 0.000 2.849 164 T HA 0.321 4.654 4.350 -0.028 0.000 0.284 164 T C 0.075 174.863 174.700 0.148 0.000 1.004 164 T CA -0.310 61.848 62.100 0.098 0.000 1.021 164 T CB 0.681 69.578 68.868 0.048 0.000 1.013 164 T HN 0.782 nan 8.240 nan 0.000 0.527 165 E N 1.371 121.622 120.200 0.086 0.000 2.390 165 E HA 0.104 4.437 4.350 -0.028 0.000 0.261 165 E C 0.027 176.595 176.600 -0.054 0.000 1.076 165 E CA -0.291 56.160 56.400 0.085 0.000 0.905 165 E CB 0.466 30.191 29.700 0.041 0.000 0.984 165 E HN 0.567 nan 8.360 nan 0.000 0.427 166 Q N 1.899 121.589 119.800 -0.185 0.000 2.283 166 Q HA -0.113 4.210 4.340 -0.028 0.000 0.301 166 Q C -0.765 175.027 176.000 -0.346 0.000 1.063 166 Q CA 0.127 55.554 55.803 -0.625 0.000 0.952 166 Q CB 0.428 28.810 28.738 -0.592 0.000 1.166 166 Q HN 0.361 nan 8.270 nan 0.000 0.381 167 D N 1.724 121.913 120.400 -0.352 0.000 2.450 167 D HA -0.021 4.602 4.640 -0.028 0.000 0.247 167 D C 0.350 176.533 176.300 -0.194 0.000 1.162 167 D CA 0.385 54.256 54.000 -0.215 0.000 0.879 167 D CB 0.824 41.511 40.800 -0.188 0.000 1.163 167 D HN 0.527 nan 8.370 nan 0.000 0.472 168 S N 2.866 118.484 115.700 -0.137 0.000 2.442 168 S HA -0.138 4.315 4.470 -0.028 0.000 0.236 168 S C 1.298 175.830 174.600 -0.113 0.000 1.007 168 S CA 1.018 59.149 58.200 -0.117 0.000 0.965 168 S CB 0.025 63.181 63.200 -0.073 0.000 0.773 168 S HN 0.539 nan 8.310 nan 0.000 0.504 169 K N -0.083 120.253 120.400 -0.107 0.000 2.350 169 K HA 0.189 4.492 4.320 -0.028 0.000 0.196 169 K C 1.220 177.755 176.600 -0.108 0.000 1.084 169 K CA 0.412 56.644 56.287 -0.092 0.000 0.967 169 K CB 0.147 32.607 32.500 -0.068 0.000 0.950 169 K HN 0.013 nan 8.250 nan 0.000 0.512 170 D N 0.143 120.467 120.400 -0.127 0.000 2.324 170 D HA 0.069 4.692 4.640 -0.028 0.000 0.212 170 D C 0.129 176.316 176.300 -0.189 0.000 0.984 170 D CA 0.433 54.354 54.000 -0.132 0.000 0.885 170 D CB 0.487 41.220 40.800 -0.112 0.000 0.996 170 D HN -0.097 nan 8.370 nan 0.000 0.505 171 S N -0.877 114.676 115.700 -0.244 0.000 3.228 171 S HA -0.163 4.290 4.470 -0.028 0.000 0.282 171 S C 0.563 174.956 174.600 -0.344 0.000 1.286 171 S CA 1.037 59.038 58.200 -0.333 0.000 1.066 171 S CB -1.987 60.993 63.200 -0.367 0.000 1.277 171 S HN 0.614 nan 8.310 nan 0.000 0.661 172 T N -1.122 113.261 114.554 -0.285 0.000 2.897 172 T HA 0.771 5.104 4.350 -0.028 0.000 0.278 172 T C -0.317 174.107 174.700 -0.460 0.000 0.981 172 T CA -0.550 61.420 62.100 -0.216 0.000 0.973 172 T CB 1.146 69.950 68.868 -0.106 0.000 1.092 172 T HN 0.181 nan 8.240 nan 0.000 0.543 173 Y N -0.944 119.115 120.300 -0.401 0.000 2.598 173 Y HA 0.678 5.211 4.550 -0.029 0.000 0.340 173 Y C 0.367 175.783 175.900 -0.806 0.000 1.038 173 Y CA -0.960 56.797 58.100 -0.572 0.000 1.100 173 Y CB 2.628 40.675 38.460 -0.687 0.000 1.281 173 Y HN 0.760 nan 8.280 nan 0.000 0.488 174 S N 1.549 117.105 115.700 -0.239 0.000 2.549 174 S HA 0.703 5.156 4.470 -0.028 0.000 0.280 174 S C -1.789 172.938 174.600 0.211 0.000 1.109 174 S CA -0.743 57.460 58.200 0.005 0.000 0.905 174 S CB 1.810 65.042 63.200 0.053 0.000 1.081 174 S HN 0.570 nan 8.310 nan 0.000 0.477 175 L N 1.711 123.182 121.223 0.413 0.000 2.422 175 L HA 0.812 5.135 4.340 -0.028 0.000 0.264 175 L C -0.920 176.098 176.870 0.246 0.000 0.984 175 L CA -0.181 54.857 54.840 0.329 0.000 0.819 175 L CB 2.109 44.409 42.059 0.401 0.000 1.330 175 L HN 0.660 nan 8.230 nan 0.000 0.410 176 S N 2.283 118.101 115.700 0.197 0.000 2.519 176 S HA 0.640 5.093 4.470 -0.028 0.000 0.309 176 S C -1.078 173.645 174.600 0.205 0.000 1.100 176 S CA -0.386 57.931 58.200 0.195 0.000 1.059 176 S CB 1.506 64.797 63.200 0.152 0.000 1.008 176 S HN 0.676 nan 8.310 nan 0.000 0.478 177 S N 3.395 119.257 115.700 0.270 0.000 2.502 177 S HA 0.720 5.173 4.470 -0.028 0.000 0.304 177 S C -0.915 173.969 174.600 0.474 0.000 1.097 177 S CA -0.378 58.035 58.200 0.354 0.000 1.045 177 S CB 1.293 64.728 63.200 0.393 0.000 1.019 177 S HN 0.710 nan 8.310 nan 0.000 0.481 178 T N 4.958 119.692 114.554 0.299 0.000 2.792 178 T HA 0.487 4.820 4.350 -0.028 0.000 0.280 178 T C -0.943 173.684 174.700 -0.122 0.000 0.990 178 T CA -0.441 61.731 62.100 0.121 0.000 0.960 178 T CB 1.125 70.023 68.868 0.050 0.000 0.939 178 T HN 0.582 nan 8.240 nan 0.000 0.439 179 L N 3.690 124.603 121.223 -0.517 0.000 2.272 179 L HA 0.628 4.950 4.340 -0.028 0.000 0.289 179 L C -0.300 176.335 176.870 -0.391 0.000 1.032 179 L CA 0.141 54.543 54.840 -0.729 0.000 0.810 179 L CB 1.188 42.323 42.059 -1.540 0.000 1.205 179 L HN 0.574 nan 8.230 nan 0.000 0.422 180 T N 6.596 121.007 114.554 -0.238 0.000 2.771 180 T HA 0.695 5.028 4.350 -0.028 0.000 0.281 180 T C -0.340 174.295 174.700 -0.109 0.000 0.982 180 T CA -0.302 61.708 62.100 -0.150 0.000 0.978 180 T CB 0.800 69.611 68.868 -0.095 0.000 0.930 180 T HN 0.494 nan 8.240 nan 0.000 0.447 181 L N 1.794 122.969 121.223 -0.081 0.000 2.376 181 L HA 0.613 4.936 4.340 -0.028 0.000 0.258 181 L C 0.480 177.354 176.870 0.006 0.000 1.013 181 L CA -1.255 53.577 54.840 -0.014 0.000 0.822 181 L CB 2.288 44.379 42.059 0.053 0.000 1.388 181 L HN 0.691 nan 8.230 nan 0.000 0.413 182 S N -0.507 115.218 115.700 0.041 0.000 2.603 182 S HA 0.150 4.603 4.470 -0.028 0.000 0.268 182 S C 0.807 175.461 174.600 0.090 0.000 1.317 182 S CA -0.454 57.774 58.200 0.047 0.000 1.012 182 S CB 1.408 64.638 63.200 0.050 0.000 0.926 182 S HN 0.775 nan 8.310 nan 0.000 0.539 183 K N 1.141 121.587 120.400 0.077 0.000 2.103 183 K HA -0.170 4.133 4.320 -0.028 0.000 0.207 183 K C 2.101 178.801 176.600 0.166 0.000 1.048 183 K CA 1.437 57.797 56.287 0.122 0.000 0.930 183 K CB -0.863 31.685 32.500 0.080 0.000 0.716 183 K HN 0.775 nan 8.250 nan 0.000 0.444 184 A N 1.680 124.572 122.820 0.119 0.000 1.877 184 A HA -0.193 4.110 4.320 -0.028 0.000 0.216 184 A C 1.718 179.394 177.584 0.154 0.000 1.186 184 A CA 1.947 54.050 52.037 0.110 0.000 0.620 184 A CB -0.593 18.453 19.000 0.077 0.000 0.822 184 A HN 0.427 nan 8.150 nan 0.000 0.443 185 D N -1.561 118.949 120.400 0.183 0.000 2.117 185 D HA -0.171 4.452 4.640 -0.028 0.000 0.197 185 D C 1.713 178.245 176.300 0.388 0.000 0.987 185 D CA 1.638 55.794 54.000 0.260 0.000 0.829 185 D CB -0.496 40.412 40.800 0.180 0.000 0.961 185 D HN 0.572 nan 8.370 nan 0.000 0.460 186 Y N 2.186 122.612 120.300 0.209 0.000 2.165 186 Y HA -0.191 4.342 4.550 -0.028 0.000 0.286 186 Y C 2.036 178.093 175.900 0.262 0.000 1.155 186 Y CA 1.474 59.722 58.100 0.246 0.000 1.164 186 Y CB 0.017 38.521 38.460 0.073 0.000 0.978 186 Y HN -0.117 nan 8.280 nan 0.000 0.513 187 E N 0.241 120.499 120.200 0.097 0.000 2.274 187 E HA -0.178 4.155 4.350 -0.028 0.000 0.194 187 E C 1.885 178.467 176.600 -0.029 0.000 0.996 187 E CA 0.933 57.321 56.400 -0.019 0.000 0.840 187 E CB -0.284 29.444 29.700 0.046 0.000 0.772 187 E HN 0.488 nan 8.360 nan 0.000 0.491 188 K N 0.304 120.713 120.400 0.015 0.000 2.432 188 K HA -0.051 4.252 4.320 -0.028 0.000 0.196 188 K C -0.112 176.212 176.600 -0.460 0.000 1.038 188 K CA 0.491 56.677 56.287 -0.169 0.000 0.986 188 K CB 0.198 32.607 32.500 -0.152 0.000 0.782 188 K HN 0.108 nan 8.250 nan 0.000 0.485 189 H N -1.330 117.727 119.070 -0.021 0.000 2.855 189 H HA 0.202 4.741 4.556 -0.028 0.000 0.363 189 H C 0.294 175.578 175.328 -0.075 0.000 1.185 189 H CA -0.811 55.188 56.048 -0.081 0.000 1.174 189 H CB 1.829 31.496 29.762 -0.159 0.000 1.857 189 H HN -0.121 nan 8.280 nan 0.000 0.565 190 K N -0.179 120.204 120.400 -0.029 0.000 2.325 190 K HA 0.273 4.576 4.320 -0.028 0.000 0.203 190 K C -0.402 176.161 176.600 -0.062 0.000 1.128 190 K CA 0.229 56.515 56.287 -0.002 0.000 0.931 190 K CB 0.541 33.032 32.500 -0.016 0.000 1.125 190 K HN 0.146 nan 8.250 nan 0.000 0.487 191 V N 2.603 122.364 119.914 -0.255 0.000 2.407 191 V HA 0.274 4.377 4.120 -0.028 0.000 0.278 191 V C -1.193 174.515 176.094 -0.644 0.000 1.037 191 V CA -0.688 61.431 62.300 -0.301 0.000 0.900 191 V CB 0.053 31.765 31.823 -0.186 0.000 0.983 191 V HN 0.102 nan 8.190 nan 0.000 0.459 192 Y N 2.635 122.674 120.300 -0.436 0.000 2.328 192 Y HA 0.553 5.086 4.550 -0.029 0.000 0.333 192 Y C 0.388 176.165 175.900 -0.205 0.000 0.958 192 Y CA -0.703 57.175 58.100 -0.369 0.000 1.167 192 Y CB 1.535 39.552 38.460 -0.737 0.000 1.151 192 Y HN 0.677 nan 8.280 nan 0.000 0.470 193 E N 2.158 122.392 120.200 0.057 0.000 2.199 193 E HA 0.525 4.858 4.350 -0.028 0.000 0.269 193 E C -1.345 175.248 176.600 -0.011 0.000 0.899 193 E CA -0.945 55.468 56.400 0.021 0.000 0.772 193 E CB 2.272 31.950 29.700 -0.038 0.000 1.155 193 E HN 0.527 nan 8.360 nan 0.000 0.408 194 c N 3.179 121.661 118.600 -0.197 0.000 2.293 194 c HA 0.349 4.902 4.570 -0.028 0.000 0.323 194 c C -0.383 173.509 174.090 -0.330 0.000 1.240 194 c CA -0.344 55.664 56.329 -0.536 0.000 1.497 194 c CB -0.300 41.807 42.510 -0.672 0.000 2.171 194 c HN 0.891 nan 8.230 nan 0.000 0.465 195 E N 4.534 124.553 120.200 -0.301 0.000 2.151 195 E HA 0.636 4.969 4.350 -0.028 0.000 0.275 195 E C -1.320 175.157 176.600 -0.206 0.000 0.936 195 E CA -0.402 55.879 56.400 -0.199 0.000 0.777 195 E CB 1.491 31.111 29.700 -0.133 0.000 1.108 195 E HN 0.624 nan 8.360 nan 0.000 0.401 196 V N 3.976 123.785 119.914 -0.175 0.000 2.459 196 V HA 0.362 4.465 4.120 -0.028 0.000 0.295 196 V C -0.191 175.833 176.094 -0.117 0.000 1.029 196 V CA -0.620 61.581 62.300 -0.165 0.000 0.874 196 V CB 1.935 33.646 31.823 -0.186 0.000 0.985 196 V HN 0.752 nan 8.190 nan 0.000 0.438 197 T N 4.676 119.169 114.554 -0.103 0.000 2.823 197 T HA 0.597 4.930 4.350 -0.028 0.000 0.279 197 T C -0.863 173.817 174.700 -0.034 0.000 0.998 197 T CA -0.326 61.734 62.100 -0.067 0.000 0.994 197 T CB 0.645 69.472 68.868 -0.069 0.000 0.960 197 T HN 0.795 nan 8.240 nan 0.000 0.448 198 H N 1.688 120.679 119.070 -0.133 0.000 3.112 198 H HA 0.145 4.684 4.556 -0.028 0.000 0.347 198 H C 0.543 175.825 175.328 -0.076 0.000 1.188 198 H CA -0.402 55.564 56.048 -0.137 0.000 1.240 198 H CB 1.790 31.429 29.762 -0.205 0.000 1.920 198 H HN 0.714 nan 8.280 nan 0.000 0.535 199 Q N 2.636 122.089 119.800 -0.577 0.000 2.217 199 Q HA -0.118 4.205 4.340 -0.028 0.000 0.209 199 Q C 1.310 177.285 176.000 -0.042 0.000 0.988 199 Q CA 2.218 57.850 55.803 -0.285 0.000 0.878 199 Q CB -0.246 28.296 28.738 -0.325 0.000 0.909 199 Q HN 0.797 nan 8.270 nan 0.000 0.424 200 G N -0.046 108.884 108.800 0.215 0.000 2.848 200 G HA2 0.109 4.052 3.960 -0.028 0.000 0.208 200 G HA3 0.109 4.052 3.960 -0.028 0.000 0.208 200 G C 0.128 175.119 174.900 0.151 0.000 1.152 200 G CA -0.143 45.114 45.100 0.261 0.000 0.789 200 G HN 0.199 nan 8.290 nan 0.000 0.531 201 L N 1.383 122.675 121.223 0.116 0.000 2.298 201 L HA 0.222 4.545 4.340 -0.028 0.000 0.284 201 L C 1.704 178.583 176.870 0.016 0.000 1.013 201 L CA -0.543 54.325 54.840 0.046 0.000 0.824 201 L CB 1.944 44.019 42.059 0.026 0.000 1.221 201 L HN 0.157 nan 8.230 nan 0.000 0.418 202 S N 0.685 116.390 115.700 0.009 0.000 2.420 202 S HA -0.106 4.347 4.470 -0.028 0.000 0.237 202 S C 0.829 175.422 174.600 -0.011 0.000 1.023 202 S CA 0.902 59.101 58.200 -0.001 0.000 0.991 202 S CB 0.018 63.217 63.200 -0.001 0.000 0.792 202 S HN 0.579 nan 8.310 nan 0.000 0.488 203 S N 0.698 116.390 115.700 -0.015 0.000 2.579 203 S HA 0.632 5.085 4.470 -0.028 0.000 0.272 203 S C -3.143 171.438 174.600 -0.031 0.000 1.141 203 S CA -1.584 56.602 58.200 -0.023 0.000 0.843 203 S CB 1.300 64.486 63.200 -0.023 0.000 1.122 203 S HN 0.053 nan 8.310 nan 0.000 0.468 204 P HA 0.186 nan 4.420 nan 0.000 0.268 204 P C -1.186 176.077 177.300 -0.061 0.000 1.204 204 P CA -0.245 62.823 63.100 -0.053 0.000 0.768 204 P CB 0.569 32.234 31.700 -0.058 0.000 0.842 205 V N 3.739 123.607 119.914 -0.077 0.000 2.547 205 V HA 0.490 4.593 4.120 -0.028 0.000 0.299 205 V C -0.543 175.488 176.094 -0.106 0.000 1.040 205 V CA -0.007 62.241 62.300 -0.086 0.000 0.913 205 V CB 1.680 33.446 31.823 -0.095 0.000 0.992 205 V HN 0.500 nan 8.190 nan 0.000 0.449 206 T N 7.034 121.530 114.554 -0.097 0.000 2.809 206 T HA 0.524 4.857 4.350 -0.028 0.000 0.284 206 T C -0.797 173.845 174.700 -0.096 0.000 0.992 206 T CA -0.676 61.362 62.100 -0.103 0.000 0.957 206 T CB 1.071 69.890 68.868 -0.081 0.000 0.942 206 T HN 0.592 nan 8.240 nan 0.000 0.439 207 K N 2.573 122.908 120.400 -0.108 0.000 2.182 207 K HA 0.762 5.065 4.320 -0.028 0.000 0.262 207 K C -0.070 176.517 176.600 -0.021 0.000 0.957 207 K CA -0.620 55.620 56.287 -0.079 0.000 0.842 207 K CB 1.870 34.301 32.500 -0.115 0.000 1.099 207 K HN 0.807 nan 8.250 nan 0.000 0.438 208 S N 1.131 116.851 115.700 0.034 0.000 2.705 208 S HA 0.855 5.308 4.470 -0.028 0.000 0.280 208 S C -0.992 173.731 174.600 0.204 0.000 1.174 208 S CA -0.898 57.346 58.200 0.072 0.000 0.823 208 S CB 1.335 64.531 63.200 -0.006 0.000 1.162 208 S HN 0.499 nan 8.310 nan 0.000 0.487 209 F N -1.108 118.929 119.950 0.145 0.000 2.693 209 F HA 0.687 5.197 4.527 -0.029 0.000 0.309 209 F C -1.829 174.091 175.800 0.201 0.000 1.129 209 F CA -1.013 57.074 58.000 0.145 0.000 0.948 209 F CB 0.916 40.004 39.000 0.145 0.000 1.315 209 F HN 0.525 nan 8.300 nan 0.000 0.447 210 N N 2.550 121.492 118.700 0.403 0.000 2.424 210 N HA 0.268 4.991 4.740 -0.028 0.000 0.271 210 N C 0.836 176.631 175.510 0.475 0.000 0.985 210 N CA -0.588 52.634 53.050 0.287 0.000 0.921 210 N CB 2.259 40.840 38.487 0.158 0.000 1.149 210 N HN 0.934 nan 8.380 nan 0.000 0.492 211 R N 2.297 123.075 120.500 0.464 0.000 2.119 211 R HA -0.181 4.142 4.340 -0.028 0.000 0.246 211 R C 1.523 177.944 176.300 0.203 0.000 1.146 211 R CA 2.224 58.546 56.100 0.369 0.000 0.962 211 R CB -0.332 29.989 30.300 0.036 0.000 0.863 211 R HN 0.658 nan 8.270 nan 0.000 0.442 212 G N 0.454 109.339 108.800 0.142 0.000 2.605 212 G HA2 -0.157 3.786 3.960 -0.028 0.000 0.215 212 G HA3 -0.157 3.786 3.960 -0.028 0.000 0.215 212 G C 0.053 175.015 174.900 0.103 0.000 1.279 212 G CA 0.316 45.471 45.100 0.093 0.000 0.831 212 G HN 0.373 nan 8.290 nan 0.000 0.560 213 E N 0.000 120.263 120.200 0.105 0.000 2.725 213 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 213 E CA 0.000 56.457 56.400 0.095 0.000 0.976 213 E CB 0.000 29.752 29.700 0.086 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440