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 1yo2_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GAAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTHPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.249 175.328 -0.131 0.000 0.993 3 H CA 0.000 55.965 56.048 -0.138 0.000 1.023 3 H CB 0.000 29.706 29.762 -0.093 0.000 1.292 4 H N 1.101 120.089 119.070 -0.138 0.000 2.607 4 H HA 0.041 4.605 4.556 0.014 0.000 0.367 4 H C 0.129 175.463 175.328 0.011 0.000 1.181 4 H CA 0.350 56.347 56.048 -0.085 0.000 1.402 4 H CB 0.150 29.799 29.762 -0.190 0.000 1.474 4 H HN 0.506 nan 8.280 nan 0.000 0.596 5 W N 1.510 122.913 121.300 0.173 0.000 2.187 5 W HA 0.378 5.065 4.660 0.045 0.000 0.348 5 W C -0.358 176.161 176.519 0.000 0.000 1.282 5 W CA -0.135 57.260 57.345 0.084 0.000 1.271 5 W CB -0.223 29.123 29.460 -0.189 0.000 1.170 5 W HN 0.621 nan 8.180 nan 0.000 0.583 6 G N 1.679 110.616 108.800 0.228 0.000 2.664 6 G HA2 0.416 4.382 3.960 0.009 0.000 0.303 6 G HA3 0.416 4.382 3.960 0.009 0.000 0.303 6 G C -1.940 172.902 174.900 -0.097 0.000 1.243 6 G CA -0.787 44.218 45.100 -0.158 0.000 0.826 6 G HN 0.458 nan 8.290 nan 0.000 0.498 7 Y N 0.731 120.982 120.300 -0.082 0.000 2.706 7 Y HA 0.475 5.023 4.550 -0.004 0.000 0.255 7 Y C 1.393 177.216 175.900 -0.128 0.000 1.163 7 Y CA -0.155 57.909 58.100 -0.060 0.000 1.174 7 Y CB 1.034 39.454 38.460 -0.066 0.000 1.200 7 Y HN 0.673 nan 8.280 nan 0.000 0.544 8 G N -0.071 108.715 108.800 -0.022 0.000 2.537 8 G HA2 0.177 4.142 3.960 0.009 0.000 0.297 8 G HA3 0.177 4.142 3.960 0.009 0.000 0.297 8 G C 0.769 175.668 174.900 -0.001 0.000 1.310 8 G CA -0.379 44.718 45.100 -0.005 0.000 1.027 8 G HN 0.086 nan 8.290 nan 0.000 0.505 9 K N -1.072 119.327 120.400 -0.002 0.000 2.147 9 K HA -0.062 4.263 4.320 0.009 0.000 0.205 9 K C 1.766 178.236 176.600 -0.216 0.000 1.049 9 K CA 1.639 57.865 56.287 -0.101 0.000 0.936 9 K CB -0.275 32.139 32.500 -0.143 0.000 0.722 9 K HN 0.599 nan 8.250 nan 0.000 0.446 10 H N -1.333 117.698 119.070 -0.065 0.000 2.586 10 H HA 0.208 4.769 4.556 0.007 0.000 0.273 10 H C -0.025 174.989 175.328 -0.523 0.000 0.997 10 H CA 0.582 56.466 56.048 -0.274 0.000 1.177 10 H CB 0.335 29.993 29.762 -0.175 0.000 1.471 10 H HN 0.365 nan 8.280 nan 0.000 0.538 11 N N -0.719 117.910 118.700 -0.119 0.000 2.232 11 N HA 0.106 4.851 4.740 0.009 0.000 0.240 11 N C 0.698 176.334 175.510 0.209 0.000 1.307 11 N CA 0.169 53.229 53.050 0.017 0.000 0.859 11 N CB -0.074 38.458 38.487 0.075 0.000 1.260 11 N HN 0.139 nan 8.380 nan 0.000 0.501 12 G N 1.347 110.218 108.800 0.117 0.000 2.611 12 G HA2 0.263 4.229 3.960 0.009 0.000 0.273 12 G HA3 0.263 4.229 3.960 0.009 0.000 0.273 12 G C -1.440 173.103 174.900 -0.595 0.000 1.305 12 G CA -1.017 44.028 45.100 -0.093 0.000 1.010 12 G HN -0.059 nan 8.290 nan 0.000 0.509 13 P HA -0.125 nan 4.420 nan 0.000 0.217 13 P C 1.573 178.392 177.300 -0.801 0.000 1.151 13 P CA 1.144 63.192 63.100 -1.753 0.000 0.849 13 P CB 0.228 31.245 31.700 -1.137 0.000 0.787 14 E N -1.899 118.030 120.200 -0.451 0.000 2.409 14 E HA -0.148 4.208 4.350 0.009 0.000 0.198 14 E C 1.562 178.043 176.600 -0.199 0.000 1.024 14 E CA 0.961 57.193 56.400 -0.280 0.000 0.861 14 E CB -0.613 28.901 29.700 -0.310 0.000 0.788 14 E HN 0.551 nan 8.360 nan 0.000 0.521 15 H N -2.017 117.014 119.070 -0.065 0.000 2.654 15 H HA 0.014 4.576 4.556 0.010 0.000 0.264 15 H C 1.311 176.720 175.328 0.134 0.000 0.954 15 H CA -0.018 56.050 56.048 0.033 0.000 1.199 15 H CB 0.137 29.936 29.762 0.061 0.000 1.446 15 H HN 0.203 nan 8.280 nan 0.000 0.516 16 W N 1.974 123.364 121.300 0.149 0.000 2.331 16 W HA -0.174 4.491 4.660 0.009 0.000 0.291 16 W C 2.425 179.036 176.519 0.153 0.000 1.214 16 W CA 1.499 58.944 57.345 0.166 0.000 1.228 16 W CB -1.279 28.234 29.460 0.089 0.000 1.135 16 W HN 0.581 nan 8.180 nan 0.000 0.537 17 H N -0.824 118.435 119.070 0.315 0.000 2.489 17 H HA -0.028 4.534 4.556 0.010 0.000 0.293 17 H C 1.818 177.224 175.328 0.130 0.000 1.066 17 H CA 1.842 58.007 56.048 0.195 0.000 1.305 17 H CB -0.661 29.165 29.762 0.107 0.000 1.386 17 H HN 0.036 nan 8.280 nan 0.000 0.551 18 K N 0.114 120.225 120.400 -0.482 0.000 2.057 18 K HA -0.103 4.222 4.320 0.009 0.000 0.206 18 K C 1.242 177.743 176.600 -0.165 0.000 1.050 18 K CA 1.508 57.615 56.287 -0.299 0.000 0.935 18 K CB 0.148 32.483 32.500 -0.275 0.000 0.715 18 K HN 0.452 nan 8.250 nan 0.000 0.439 19 D N -0.782 119.508 120.400 -0.183 0.000 2.301 19 D HA 0.025 4.670 4.640 0.009 0.000 0.206 19 D C -0.281 175.540 176.300 -0.799 0.000 0.979 19 D CA 0.721 54.433 54.000 -0.480 0.000 0.874 19 D CB 0.465 40.919 40.800 -0.577 0.000 0.968 19 D HN 0.036 nan 8.370 nan 0.000 0.510 20 F N 0.146 120.098 119.950 0.004 0.000 2.691 20 F HA 0.303 4.835 4.527 0.007 0.000 0.371 20 F C -1.887 173.943 175.800 0.051 0.000 1.159 20 F CA -2.015 55.983 58.000 -0.004 0.000 1.174 20 F CB 1.883 40.841 39.000 -0.069 0.000 1.419 20 F HN -0.255 nan 8.300 nan 0.000 0.514 21 P HA -0.210 nan 4.420 nan 0.000 0.218 21 P C 2.009 179.393 177.300 0.140 0.000 1.146 21 P CA 1.293 64.476 63.100 0.139 0.000 0.813 21 P CB 0.380 32.127 31.700 0.078 0.000 0.778 22 I N -1.183 119.469 120.570 0.136 0.000 2.850 22 I HA -0.206 3.969 4.170 0.009 0.000 0.266 22 I C 1.756 177.941 176.117 0.114 0.000 1.257 22 I CA 0.576 61.938 61.300 0.104 0.000 1.465 22 I CB -0.179 37.869 38.000 0.081 0.000 1.091 22 I HN -0.097 nan 8.210 nan 0.000 0.467 23 A N 0.502 123.422 122.820 0.167 0.000 2.024 23 A HA -0.201 4.124 4.320 0.009 0.000 0.220 23 A C 1.970 179.627 177.584 0.121 0.000 1.164 23 A CA 1.391 53.536 52.037 0.179 0.000 0.643 23 A CB -0.318 18.856 19.000 0.289 0.000 0.806 23 A HN 0.478 nan 8.150 nan 0.000 0.451 24 K N 0.013 120.472 120.400 0.097 0.000 2.493 24 K HA 0.234 4.559 4.320 0.009 0.000 0.207 24 K C 0.925 177.550 176.600 0.042 0.000 1.033 24 K CA 0.064 56.377 56.287 0.044 0.000 1.161 24 K CB 0.476 32.982 32.500 0.010 0.000 0.873 24 K HN 0.393 nan 8.250 nan 0.000 0.491 25 G N 0.998 109.833 108.800 0.057 0.000 2.631 25 G HA2 -0.063 3.902 3.960 0.009 0.000 0.271 25 G HA3 -0.063 3.902 3.960 0.009 0.000 0.271 25 G C 0.574 175.503 174.900 0.047 0.000 1.302 25 G CA -0.312 44.819 45.100 0.051 0.000 1.002 25 G HN 0.114 nan 8.290 nan 0.000 0.519 26 E N -0.565 119.664 120.200 0.048 0.000 2.385 26 E HA -0.015 4.341 4.350 0.009 0.000 0.194 26 E C 1.323 177.965 176.600 0.071 0.000 1.013 26 E CA 0.365 56.795 56.400 0.050 0.000 0.866 26 E CB 0.281 30.007 29.700 0.044 0.000 0.832 26 E HN 0.654 nan 8.360 nan 0.000 0.500 27 R N 0.558 121.110 120.500 0.087 0.000 2.701 27 R HA 0.277 4.622 4.340 0.009 0.000 0.281 27 R C -0.130 176.262 176.300 0.153 0.000 1.367 27 R CA -0.413 55.765 56.100 0.130 0.000 1.510 27 R CB 0.370 30.748 30.300 0.131 0.000 1.306 27 R HN -0.232 nan 8.270 nan 0.000 0.682 28 Q N 0.899 120.775 119.800 0.127 0.000 2.260 28 Q HA 0.406 4.752 4.340 0.009 0.000 0.242 28 Q C -0.420 175.666 176.000 0.144 0.000 0.932 28 Q CA -0.122 55.755 55.803 0.124 0.000 0.891 28 Q CB 2.103 30.893 28.738 0.086 0.000 1.222 28 Q HN 0.366 nan 8.270 nan 0.000 0.453 29 S N 1.827 117.606 115.700 0.131 0.000 2.634 29 S HA 0.663 5.138 4.470 0.009 0.000 0.296 29 S C -2.364 172.211 174.600 -0.042 0.000 1.104 29 S CA -1.120 57.102 58.200 0.036 0.000 0.920 29 S CB 2.121 65.342 63.200 0.036 0.000 1.111 29 S HN 0.453 nan 8.310 nan 0.000 0.493 30 P HA 0.517 nan 4.420 nan 0.000 0.293 30 P C -0.990 176.118 177.300 -0.321 0.000 1.304 30 P CA -0.420 62.340 63.100 -0.567 0.000 0.767 30 P CB 0.587 31.794 31.700 -0.821 0.000 1.247 31 V N -4.456 115.242 119.914 -0.360 0.000 3.159 31 V HA 0.561 4.686 4.120 0.009 0.000 0.308 31 V C -0.952 175.048 176.094 -0.157 0.000 1.190 31 V CA -1.095 61.063 62.300 -0.237 0.000 1.037 31 V CB 1.480 33.080 31.823 -0.371 0.000 1.060 31 V HN 0.451 nan 8.190 nan 0.000 0.437 32 D N 0.822 121.138 120.400 -0.140 0.000 2.264 32 D HA 0.466 5.112 4.640 0.009 0.000 0.250 32 D C -0.400 175.797 176.300 -0.173 0.000 1.113 32 D CA -0.220 53.712 54.000 -0.113 0.000 0.871 32 D CB 1.031 41.773 40.800 -0.096 0.000 1.167 32 D HN 0.659 nan 8.370 nan 0.000 0.447 33 I N 3.564 124.013 120.570 -0.201 0.000 2.291 33 I HA 0.119 4.294 4.170 0.009 0.000 0.292 33 I C 0.139 176.056 176.117 -0.333 0.000 1.064 33 I CA -0.476 60.612 61.300 -0.353 0.000 1.269 33 I CB 0.924 38.568 38.000 -0.595 0.000 1.418 33 I HN 0.369 nan 8.210 nan 0.000 0.485 34 D N 5.763 126.013 120.400 -0.249 0.000 2.393 34 D HA 0.026 4.672 4.640 0.009 0.000 0.232 34 D C 1.459 177.642 176.300 -0.195 0.000 1.192 34 D CA -0.124 53.776 54.000 -0.165 0.000 0.882 34 D CB 1.303 42.054 40.800 -0.081 0.000 1.038 34 D HN 0.673 nan 8.370 nan 0.000 0.499 35 T N 1.394 115.801 114.554 -0.245 0.000 2.849 35 T HA -0.204 4.151 4.350 0.009 0.000 0.270 35 T C 1.400 175.969 174.700 -0.218 0.000 1.066 35 T CA 1.083 63.052 62.100 -0.218 0.000 1.130 35 T CB -0.206 68.547 68.868 -0.192 0.000 0.864 35 T HN 0.479 nan 8.240 nan 0.000 0.481 36 H N 0.404 119.478 119.070 0.007 0.000 2.544 36 H HA 0.197 4.759 4.556 0.009 0.000 0.269 36 H C 1.846 177.174 175.328 0.000 0.000 0.970 36 H CA 1.262 57.317 56.048 0.011 0.000 1.219 36 H CB 0.052 29.817 29.762 0.005 0.000 1.421 36 H HN 0.455 nan 8.280 nan 0.000 0.555 37 T N 0.135 114.729 114.554 0.067 0.000 3.037 37 T HA 0.249 4.605 4.350 0.009 0.000 0.251 37 T C 1.142 175.852 174.700 0.016 0.000 1.079 37 T CA 0.185 62.306 62.100 0.034 0.000 1.067 37 T CB 0.146 69.018 68.868 0.007 0.000 0.948 37 T HN 0.302 nan 8.240 nan 0.000 0.496 38 A N 2.134 124.954 122.820 0.001 0.000 2.498 38 A HA 0.387 4.713 4.320 0.009 0.000 0.239 38 A C 0.472 178.087 177.584 0.050 0.000 1.068 38 A CA 0.033 52.087 52.037 0.028 0.000 0.766 38 A CB 0.215 19.251 19.000 0.060 0.000 1.003 38 A HN 0.003 nan 8.150 nan 0.000 0.497 39 K N 2.098 122.532 120.400 0.057 0.000 2.240 39 K HA 0.209 4.535 4.320 0.009 0.000 0.271 39 K C -1.233 175.393 176.600 0.043 0.000 1.018 39 K CA -0.506 55.811 56.287 0.050 0.000 0.874 39 K CB 0.727 33.246 32.500 0.033 0.000 1.098 39 K HN 0.647 nan 8.250 nan 0.000 0.458 40 Y N 3.529 123.782 120.300 -0.077 0.000 2.569 40 Y HA 0.050 4.605 4.550 0.009 0.000 0.332 40 Y C -0.225 175.633 175.900 -0.069 0.000 1.120 40 Y CA -0.042 57.985 58.100 -0.122 0.000 1.416 40 Y CB 0.443 38.824 38.460 -0.132 0.000 1.210 40 Y HN 0.451 nan 8.280 nan 0.000 0.528 41 D N 9.421 129.439 120.400 -0.636 0.000 2.460 41 D HA 0.222 4.868 4.640 0.009 0.000 0.232 41 D C -1.982 173.861 176.300 -0.762 0.000 1.079 41 D CA -2.167 51.509 54.000 -0.539 0.000 0.864 41 D CB 1.790 42.452 40.800 -0.230 0.000 1.048 41 D HN 0.413 nan 8.370 nan 0.000 0.523 42 P HA -0.111 nan 4.420 nan 0.000 0.228 42 P C 0.935 178.110 177.300 -0.210 0.000 1.151 42 P CA 0.563 63.373 63.100 -0.482 0.000 0.770 42 P CB 0.257 31.819 31.700 -0.230 0.000 0.786 43 S N -1.344 114.249 115.700 -0.179 0.000 2.558 43 S HA 0.084 4.559 4.470 0.009 0.000 0.217 43 S C 0.912 175.477 174.600 -0.059 0.000 0.975 43 S CA -0.328 57.819 58.200 -0.088 0.000 0.912 43 S CB -0.945 62.217 63.200 -0.064 0.000 0.776 43 S HN 0.050 nan 8.310 nan 0.000 0.526 44 L N 2.647 123.822 121.223 -0.080 0.000 2.418 44 L HA 0.274 4.619 4.340 0.009 0.000 0.274 44 L C 0.326 177.214 176.870 0.030 0.000 1.135 44 L CA -0.222 54.618 54.840 -0.001 0.000 0.870 44 L CB 0.596 42.651 42.059 -0.006 0.000 1.154 44 L HN 0.161 nan 8.230 nan 0.000 0.462 45 K N 4.298 124.735 120.400 0.063 0.000 2.126 45 K HA 0.375 4.701 4.320 0.009 0.000 0.257 45 K C -2.306 174.360 176.600 0.109 0.000 1.007 45 K CA -1.724 54.596 56.287 0.055 0.000 0.928 45 K CB 0.240 32.755 32.500 0.025 0.000 1.013 45 K HN 0.266 nan 8.250 nan 0.000 0.473 46 P HA 0.031 nan 4.420 nan 0.000 0.269 46 P C -0.553 176.781 177.300 0.056 0.000 1.215 46 P CA -0.091 63.067 63.100 0.097 0.000 0.780 46 P CB 0.456 32.178 31.700 0.037 0.000 0.898 47 L N 1.218 122.469 121.223 0.047 0.000 2.439 47 L HA 0.220 4.566 4.340 0.009 0.000 0.269 47 L C 0.850 177.649 176.870 -0.118 0.000 1.179 47 L CA 0.308 55.084 54.840 -0.108 0.000 0.828 47 L CB 0.527 42.468 42.059 -0.197 0.000 1.106 47 L HN 0.356 nan 8.230 nan 0.000 0.467 48 S N 2.372 117.977 115.700 -0.158 0.000 2.594 48 S HA 0.492 4.967 4.470 0.009 0.000 0.322 48 S C -0.724 173.742 174.600 -0.222 0.000 1.085 48 S CA -0.633 57.476 58.200 -0.151 0.000 1.116 48 S CB 0.778 63.911 63.200 -0.112 0.000 0.979 48 S HN 0.279 nan 8.310 nan 0.000 0.465 49 V N 5.151 124.900 119.914 -0.274 0.000 2.334 49 V HA 0.447 4.573 4.120 0.009 0.000 0.281 49 V C -0.125 175.733 176.094 -0.395 0.000 1.016 49 V CA -0.584 61.440 62.300 -0.461 0.000 0.832 49 V CB 1.378 32.836 31.823 -0.609 0.000 0.999 49 V HN 0.858 nan 8.190 nan 0.000 0.439 50 S N 5.124 120.649 115.700 -0.292 0.000 2.505 50 S HA 0.446 4.921 4.470 0.009 0.000 0.280 50 S C -0.257 174.396 174.600 0.089 0.000 1.197 50 S CA -0.372 57.767 58.200 -0.101 0.000 1.138 50 S CB 0.106 63.281 63.200 -0.041 0.000 1.010 50 S HN 0.653 nan 8.310 nan 0.000 0.480 51 Y N 1.590 121.870 120.300 -0.033 0.000 2.584 51 Y HA 0.122 4.679 4.550 0.012 0.000 0.254 51 Y C 1.772 177.664 175.900 -0.013 0.000 1.177 51 Y CA -1.519 56.562 58.100 -0.030 0.000 1.216 51 Y CB -0.291 38.143 38.460 -0.042 0.000 1.172 51 Y HN 0.569 nan 8.280 nan 0.000 0.529 52 D N -0.653 119.825 120.400 0.129 0.000 2.218 52 D HA -0.167 4.478 4.640 0.009 0.000 0.204 52 D C 0.856 177.195 176.300 0.066 0.000 0.976 52 D CA 1.067 55.111 54.000 0.073 0.000 0.853 52 D CB 0.098 40.921 40.800 0.038 0.000 0.939 52 D HN 0.260 nan 8.370 nan 0.000 0.481 53 Q N 0.256 120.101 119.800 0.075 0.000 2.188 53 Q HA 0.358 4.704 4.340 0.009 0.000 0.212 53 Q C 0.143 176.195 176.000 0.086 0.000 0.846 53 Q CA -0.259 55.583 55.803 0.065 0.000 0.989 53 Q CB 1.002 29.771 28.738 0.052 0.000 1.114 53 Q HN 0.314 nan 8.270 nan 0.000 0.488 54 A N 1.109 123.991 122.820 0.103 0.000 2.540 54 A HA 0.244 4.569 4.320 0.009 0.000 0.239 54 A C 0.071 177.787 177.584 0.220 0.000 1.061 54 A CA 0.572 52.698 52.037 0.149 0.000 0.758 54 A CB 0.241 19.296 19.000 0.091 0.000 0.991 54 A HN 0.090 nan 8.150 nan 0.000 0.502 55 T N 2.558 117.290 114.554 0.297 0.000 2.991 55 T HA 0.426 4.782 4.350 0.009 0.000 0.347 55 T C 0.172 174.942 174.700 0.117 0.000 1.122 55 T CA -0.088 62.120 62.100 0.180 0.000 1.062 55 T CB 0.448 69.381 68.868 0.108 0.000 1.043 55 T HN 0.927 nan 8.240 nan 0.000 0.491 56 S N 3.166 118.808 115.700 -0.098 0.000 2.580 56 S HA 0.510 4.985 4.470 0.009 0.000 0.274 56 S C 0.848 175.299 174.600 -0.249 0.000 1.329 56 S CA -0.773 57.089 58.200 -0.564 0.000 1.036 56 S CB 0.908 63.800 63.200 -0.514 0.000 0.919 56 S HN 0.581 nan 8.310 nan 0.000 0.515 57 L N 0.523 121.603 121.223 -0.239 0.000 2.586 57 L HA 0.489 4.834 4.340 0.009 0.000 0.204 57 L C 1.172 178.013 176.870 -0.049 0.000 1.053 57 L CA -0.037 54.743 54.840 -0.100 0.000 0.856 57 L CB 0.155 42.174 42.059 -0.066 0.000 1.192 57 L HN 0.729 nan 8.230 nan 0.000 0.484 58 R N -0.041 120.419 120.500 -0.066 0.000 2.734 58 R HA 0.549 4.894 4.340 0.009 0.000 0.271 58 R C -2.051 174.192 176.300 -0.096 0.000 1.021 58 R CA -0.597 55.486 56.100 -0.027 0.000 0.893 58 R CB 2.791 33.064 30.300 -0.045 0.000 1.244 58 R HN 0.004 nan 8.270 nan 0.000 0.464 59 I N 3.509 123.997 120.570 -0.137 0.000 2.465 59 I HA 0.495 4.671 4.170 0.009 0.000 0.291 59 I C -1.774 174.246 176.117 -0.162 0.000 1.014 59 I CA -1.057 60.083 61.300 -0.267 0.000 1.093 59 I CB 1.742 39.391 38.000 -0.586 0.000 1.267 59 I HN 0.617 nan 8.210 nan 0.000 0.431 60 L N 7.684 128.844 121.223 -0.105 0.000 2.409 60 L HA 0.558 4.903 4.340 0.009 0.000 0.262 60 L C -1.485 175.387 176.870 0.003 0.000 0.992 60 L CA -0.358 54.447 54.840 -0.058 0.000 0.817 60 L CB 1.935 43.961 42.059 -0.054 0.000 1.350 60 L HN 0.607 nan 8.230 nan 0.000 0.411 61 N N 2.372 121.074 118.700 0.002 0.000 2.462 61 N HA 0.197 4.943 4.740 0.009 0.000 0.242 61 N C -0.334 175.191 175.510 0.026 0.000 1.010 61 N CA -0.267 52.811 53.050 0.047 0.000 0.939 61 N CB 0.669 39.170 38.487 0.023 0.000 1.127 61 N HN 0.795 nan 8.380 nan 0.000 0.509 62 N N 2.990 121.707 118.700 0.028 0.000 2.268 62 N HA 0.154 4.899 4.740 0.009 0.000 0.204 62 N C 1.051 176.558 175.510 -0.005 0.000 1.124 62 N CA 0.342 53.389 53.050 -0.005 0.000 0.838 62 N CB 0.083 38.552 38.487 -0.029 0.000 0.994 62 N HN 0.632 nan 8.380 nan 0.000 0.489 63 G N -1.456 107.375 108.800 0.051 0.000 2.195 63 G HA2 -0.267 3.699 3.960 0.009 0.000 0.246 63 G HA3 -0.267 3.699 3.960 0.009 0.000 0.246 63 G C 0.805 175.820 174.900 0.192 0.000 0.984 63 G CA 0.350 45.505 45.100 0.091 0.000 0.633 63 G HN 0.856 nan 8.290 nan 0.000 0.525 64 A N -1.130 121.781 122.820 0.152 0.000 2.138 64 A HA 0.962 5.287 4.320 0.009 0.000 0.203 64 A C 1.079 178.794 177.584 0.217 0.000 1.286 64 A CA 2.091 54.300 52.037 0.287 0.000 0.929 64 A CB 0.276 19.420 19.000 0.241 0.000 0.975 64 A HN 2.377 nan 8.150 nan 0.000 0.480 65 A N -1.228 121.658 122.820 0.110 0.000 2.457 65 A HA 0.569 4.894 4.320 0.009 0.000 0.305 65 A C -1.545 176.142 177.584 0.172 0.000 1.110 65 A CA -0.225 51.869 52.037 0.096 0.000 0.616 65 A CB -0.369 18.591 19.000 -0.067 0.000 1.371 65 A HN 1.195 nan 8.150 nan 0.000 0.525 66 F N 0.305 120.336 119.950 0.135 0.000 2.482 66 F HA 0.761 5.281 4.527 -0.012 0.000 0.331 66 F C -0.448 175.348 175.800 -0.006 0.000 1.115 66 F CA -0.821 57.178 58.000 -0.000 0.000 0.955 66 F CB 1.212 40.152 39.000 -0.100 0.000 1.136 66 F HN 0.495 nan 8.300 nan 0.000 0.452 67 N N 2.075 120.788 118.700 0.022 0.000 2.399 67 N HA 0.567 5.312 4.740 0.009 0.000 0.295 67 N C -1.598 173.794 175.510 -0.196 0.000 1.048 67 N CA -1.035 51.959 53.050 -0.094 0.000 0.886 67 N CB 2.650 41.089 38.487 -0.079 0.000 1.185 67 N HN 0.431 nan 8.380 nan 0.000 0.487 68 V N 2.334 121.983 119.914 -0.441 0.000 2.333 68 V HA 0.183 4.308 4.120 0.009 0.000 0.274 68 V C -0.112 175.755 176.094 -0.379 0.000 1.028 68 V CA -0.465 61.481 62.300 -0.589 0.000 0.851 68 V CB 0.748 31.876 31.823 -1.159 0.000 1.000 68 V HN 0.658 nan 8.190 nan 0.000 0.456 69 E N 4.120 124.153 120.200 -0.278 0.000 2.242 69 E HA 0.629 4.985 4.350 0.009 0.000 0.275 69 E C -1.305 175.141 176.600 -0.257 0.000 1.002 69 E CA -0.393 55.929 56.400 -0.129 0.000 0.841 69 E CB 1.751 31.398 29.700 -0.089 0.000 1.109 69 E HN 0.479 nan 8.360 nan 0.000 0.394 70 F N 0.393 120.332 119.950 -0.019 0.000 2.598 70 F HA 0.182 4.715 4.527 0.009 0.000 0.327 70 F C 0.167 175.987 175.800 0.033 0.000 1.057 70 F CA -1.136 56.873 58.000 0.016 0.000 0.957 70 F CB 1.243 40.246 39.000 0.006 0.000 1.278 70 F HN 0.317 nan 8.300 nan 0.000 0.484 71 D N 1.155 121.686 120.400 0.219 0.000 2.339 71 D HA 0.109 4.754 4.640 0.009 0.000 0.256 71 D C -0.207 176.203 176.300 0.184 0.000 1.214 71 D CA -0.190 53.904 54.000 0.156 0.000 0.877 71 D CB 0.426 41.292 40.800 0.111 0.000 1.111 71 D HN 0.510 nan 8.370 nan 0.000 0.478 72 D N 1.280 121.804 120.400 0.208 0.000 2.643 72 D HA -0.024 4.622 4.640 0.009 0.000 0.244 72 D C 0.622 177.082 176.300 0.268 0.000 1.257 72 D CA -0.258 53.891 54.000 0.249 0.000 0.831 72 D CB -0.341 40.721 40.800 0.437 0.000 1.043 72 D HN 0.203 nan 8.370 nan 0.000 0.488 73 S N -1.104 114.704 115.700 0.181 0.000 2.558 73 S HA 0.073 4.548 4.470 0.009 0.000 0.217 73 S C 0.676 175.346 174.600 0.116 0.000 0.975 73 S CA -0.027 58.268 58.200 0.159 0.000 0.912 73 S CB 0.015 63.282 63.200 0.112 0.000 0.776 73 S HN 0.300 nan 8.310 nan 0.000 0.526 74 Q N -0.026 119.825 119.800 0.086 0.000 2.511 74 Q HA 0.330 4.676 4.340 0.009 0.000 0.289 74 Q C -1.826 174.181 176.000 0.011 0.000 1.021 74 Q CA -0.923 54.906 55.803 0.044 0.000 0.785 74 Q CB 1.059 29.822 28.738 0.042 0.000 1.472 74 Q HN 0.038 nan 8.270 nan 0.000 0.411 75 D N 1.695 122.086 120.400 -0.014 0.000 2.671 75 D HA 0.043 4.689 4.640 0.009 0.000 0.228 75 D C 0.271 176.571 176.300 -0.001 0.000 1.102 75 D CA 0.496 54.475 54.000 -0.035 0.000 1.044 75 D CB 0.358 41.130 40.800 -0.047 0.000 1.113 75 D HN 0.309 nan 8.370 nan 0.000 0.480 76 K N 0.297 120.709 120.400 0.019 0.000 2.044 76 K HA 0.104 4.430 4.320 0.009 0.000 0.204 76 K C 0.838 177.474 176.600 0.060 0.000 1.045 76 K CA 0.536 56.850 56.287 0.044 0.000 0.951 76 K CB 0.429 32.968 32.500 0.065 0.000 0.738 76 K HN 0.107 nan 8.250 nan 0.000 0.443 77 A N 1.914 124.766 122.820 0.053 0.000 2.285 77 A HA 0.476 4.802 4.320 0.009 0.000 0.310 77 A C -0.470 177.207 177.584 0.154 0.000 1.266 77 A CA -0.673 51.433 52.037 0.114 0.000 0.832 77 A CB 0.611 19.552 19.000 -0.098 0.000 1.163 77 A HN 0.062 nan 8.150 nan 0.000 0.499 78 V N 0.598 120.626 119.914 0.189 0.000 3.074 78 V HA 0.914 5.039 4.120 0.009 0.000 0.314 78 V C -1.007 175.121 176.094 0.056 0.000 1.117 78 V CA -1.044 61.329 62.300 0.121 0.000 1.014 78 V CB 1.731 33.560 31.823 0.010 0.000 1.057 78 V HN 0.977 nan 8.190 nan 0.000 0.438 79 L N 2.877 124.084 121.223 -0.026 0.000 2.385 79 L HA 0.901 5.246 4.340 0.009 0.000 0.273 79 L C -0.423 176.356 176.870 -0.150 0.000 0.990 79 L CA -0.053 54.653 54.840 -0.223 0.000 0.821 79 L CB 1.520 43.231 42.059 -0.579 0.000 1.279 79 L HN 1.130 nan 8.230 nan 0.000 0.412 80 K N 3.149 123.451 120.400 -0.164 0.000 2.466 80 K HA 0.965 5.291 4.320 0.009 0.000 0.277 80 K C -0.092 176.426 176.600 -0.137 0.000 1.039 80 K CA -0.535 55.691 56.287 -0.103 0.000 0.904 80 K CB 1.007 33.476 32.500 -0.052 0.000 1.506 80 K HN 1.082 nan 8.250 nan 0.000 0.441 81 G N -0.537 108.207 108.800 -0.093 0.000 2.593 81 G HA2 0.178 4.143 3.960 0.009 0.000 0.237 81 G HA3 0.178 4.143 3.960 0.009 0.000 0.237 81 G C 0.594 175.426 174.900 -0.113 0.000 1.312 81 G CA 0.338 45.389 45.100 -0.082 0.000 0.896 81 G HN 1.880 nan 8.290 nan 0.000 0.574 82 G N -0.834 107.926 108.800 -0.066 0.000 2.574 82 G HA2 -0.021 3.944 3.960 0.009 0.000 0.286 82 G HA3 -0.021 3.944 3.960 0.009 0.000 0.286 82 G C -0.457 174.435 174.900 -0.013 0.000 1.212 82 G CA 1.569 46.638 45.100 -0.052 0.000 0.979 82 G HN 1.618 nan 8.290 nan 0.000 0.557 83 P HA 0.290 nan 4.420 nan 0.000 0.262 83 P C 0.589 177.855 177.300 -0.058 0.000 1.304 83 P CA 0.097 63.188 63.100 -0.016 0.000 0.859 83 P CB 0.008 31.719 31.700 0.018 0.000 1.310 84 L N 0.471 121.627 121.223 -0.112 0.000 2.375 84 L HA 0.370 4.715 4.340 0.009 0.000 0.271 84 L C 0.347 177.230 176.870 0.021 0.000 1.107 84 L CA -0.231 54.558 54.840 -0.086 0.000 0.806 84 L CB 0.513 42.432 42.059 -0.233 0.000 1.146 84 L HN -0.224 nan 8.230 nan 0.000 0.447 85 D N 2.460 122.924 120.400 0.107 0.000 2.440 85 D HA 0.541 5.186 4.640 0.009 0.000 0.239 85 D C 0.321 176.681 176.300 0.099 0.000 1.084 85 D CA 0.316 54.361 54.000 0.075 0.000 0.843 85 D CB 1.888 42.718 40.800 0.051 0.000 1.097 85 D HN 0.777 nan 8.370 nan 0.000 0.531 86 G N 1.910 110.740 108.800 0.048 0.000 2.549 86 G HA2 -0.135 3.831 3.960 0.009 0.000 0.404 86 G HA3 -0.135 3.831 3.960 0.009 0.000 0.404 86 G C -0.622 174.295 174.900 0.028 0.000 1.292 86 G CA -0.945 44.146 45.100 -0.014 0.000 0.935 86 G HN 0.357 nan 8.290 nan 0.000 0.512 87 T N 0.760 115.260 114.554 -0.089 0.000 2.794 87 T HA 0.625 4.981 4.350 0.009 0.000 0.280 87 T C -1.109 173.482 174.700 -0.182 0.000 0.987 87 T CA 0.033 62.094 62.100 -0.065 0.000 0.993 87 T CB 1.180 69.981 68.868 -0.112 0.000 0.939 87 T HN 0.489 nan 8.240 nan 0.000 0.449 88 Y N 1.885 122.083 120.300 -0.169 0.000 2.328 88 Y HA 0.461 5.015 4.550 0.008 0.000 0.336 88 Y C 0.796 176.592 175.900 -0.174 0.000 0.960 88 Y CA -1.085 56.910 58.100 -0.175 0.000 1.134 88 Y CB 1.186 39.577 38.460 -0.115 0.000 1.166 88 Y HN 0.363 nan 8.280 nan 0.000 0.464 89 R N 2.671 122.981 120.500 -0.316 0.000 2.349 89 R HA 0.385 4.731 4.340 0.009 0.000 0.299 89 R C -0.898 175.309 176.300 -0.156 0.000 1.027 89 R CA -1.113 54.798 56.100 -0.316 0.000 0.958 89 R CB 1.178 31.078 30.300 -0.666 0.000 1.047 89 R HN 0.544 nan 8.270 nan 0.000 0.468 90 L N 4.100 125.283 121.223 -0.067 0.000 2.410 90 L HA 0.100 4.445 4.340 0.009 0.000 0.273 90 L C 0.511 177.312 176.870 -0.114 0.000 1.152 90 L CA 0.819 55.467 54.840 -0.320 0.000 0.855 90 L CB 0.550 42.281 42.059 -0.548 0.000 1.129 90 L HN 0.813 nan 8.230 nan 0.000 0.463 91 I N 2.383 122.949 120.570 -0.005 0.000 4.124 91 I HA 0.205 4.380 4.170 0.009 0.000 0.311 91 I C -0.350 175.854 176.117 0.145 0.000 1.259 91 I CA 0.055 61.450 61.300 0.158 0.000 1.315 91 I CB 0.274 38.413 38.000 0.231 0.000 1.223 91 I HN 0.901 nan 8.210 nan 0.000 0.441 92 Q N 0.489 120.339 119.800 0.083 0.000 2.702 92 Q HA 0.386 4.731 4.340 0.009 0.000 0.289 92 Q C -1.325 174.765 176.000 0.149 0.000 0.923 92 Q CA -0.811 55.077 55.803 0.141 0.000 0.787 92 Q CB 1.358 30.119 28.738 0.037 0.000 1.476 92 Q HN 0.151 nan 8.270 nan 0.000 0.402 93 F N -1.041 118.982 119.950 0.121 0.000 2.599 93 F HA 0.923 5.459 4.527 0.016 0.000 0.311 93 F C -1.031 174.719 175.800 -0.084 0.000 1.076 93 F CA -0.571 57.398 58.000 -0.052 0.000 0.937 93 F CB 1.935 40.873 39.000 -0.104 0.000 1.282 93 F HN 0.895 nan 8.300 nan 0.000 0.460 94 H N -0.367 118.737 119.070 0.058 0.000 2.960 94 H HA 0.640 5.205 4.556 0.015 0.000 0.323 94 H C -2.264 172.818 175.328 -0.409 0.000 1.326 94 H CA -1.093 54.827 56.048 -0.213 0.000 1.124 94 H CB 1.740 31.381 29.762 -0.202 0.000 1.853 94 H HN 0.648 nan 8.280 nan 0.000 0.536 95 F N -0.227 119.588 119.950 -0.225 0.000 2.631 95 F HA 0.493 5.022 4.527 0.002 0.000 0.328 95 F C 0.037 175.798 175.800 -0.065 0.000 1.067 95 F CA -0.684 57.279 58.000 -0.062 0.000 0.969 95 F CB 1.749 40.875 39.000 0.209 0.000 1.332 95 F HN 0.425 nan 8.300 nan 0.000 0.490 96 H N 0.292 119.688 119.070 0.544 0.000 2.744 96 H HA 0.315 4.876 4.556 0.009 0.000 0.339 96 H C -1.509 174.110 175.328 0.484 0.000 1.004 96 H CA -0.987 55.242 56.048 0.303 0.000 1.257 96 H CB 1.657 31.556 29.762 0.229 0.000 1.552 96 H HN 0.808 nan 8.280 nan 0.000 0.522 97 W N 1.985 123.539 121.300 0.423 0.000 3.047 97 W HA 0.734 5.388 4.660 -0.010 0.000 0.341 97 W C -0.551 176.180 176.519 0.353 0.000 1.225 97 W CA -1.376 56.174 57.345 0.341 0.000 1.150 97 W CB 0.546 30.223 29.460 0.362 0.000 1.470 97 W HN 0.659 nan 8.180 nan 0.000 0.578 98 G N -0.258 108.824 108.800 0.470 0.000 2.705 98 G HA2 0.423 4.389 3.960 0.009 0.000 0.299 98 G HA3 0.423 4.389 3.960 0.009 0.000 0.299 98 G C 0.191 175.329 174.900 0.398 0.000 1.315 98 G CA -0.426 44.916 45.100 0.402 0.000 1.045 98 G HN 0.891 nan 8.290 nan 0.000 0.517 99 S N -1.539 114.350 115.700 0.315 0.000 2.528 99 S HA 0.303 4.778 4.470 0.009 0.000 0.219 99 S C 0.618 175.329 174.600 0.185 0.000 0.985 99 S CA 0.027 58.375 58.200 0.247 0.000 0.914 99 S CB -0.288 63.037 63.200 0.208 0.000 0.776 99 S HN 0.300 nan 8.310 nan 0.000 0.526 100 L N 0.776 122.101 121.223 0.170 0.000 2.350 100 L HA 0.500 4.846 4.340 0.009 0.000 0.260 100 L C -0.097 176.827 176.870 0.090 0.000 1.015 100 L CA -0.918 53.987 54.840 0.110 0.000 0.821 100 L CB 1.542 43.656 42.059 0.090 0.000 1.370 100 L HN -0.184 nan 8.230 nan 0.000 0.416 101 D N 1.233 121.666 120.400 0.055 0.000 2.310 101 D HA -0.077 4.568 4.640 0.009 0.000 0.212 101 D C 1.685 177.991 176.300 0.010 0.000 0.965 101 D CA 1.166 55.188 54.000 0.036 0.000 0.879 101 D CB 0.108 40.918 40.800 0.017 0.000 0.921 101 D HN 0.821 nan 8.370 nan 0.000 0.510 102 G N 0.008 108.807 108.800 -0.001 0.000 2.920 102 G HA2 -0.008 3.957 3.960 0.009 0.000 0.208 102 G HA3 -0.008 3.957 3.960 0.009 0.000 0.208 102 G C 0.473 175.323 174.900 -0.084 0.000 1.159 102 G CA -0.017 45.056 45.100 -0.044 0.000 0.784 102 G HN 0.362 nan 8.290 nan 0.000 0.535 103 Q N -3.440 116.315 119.800 -0.076 0.000 2.534 103 Q HA 0.600 4.946 4.340 0.009 0.000 0.290 103 Q C 0.081 175.944 176.000 -0.228 0.000 0.991 103 Q CA -0.512 55.154 55.803 -0.228 0.000 0.783 103 Q CB 1.455 30.091 28.738 -0.170 0.000 1.470 103 Q HN 0.372 nan 8.270 nan 0.000 0.406 104 G N 0.514 108.945 108.800 -0.616 0.000 3.211 104 G HA2 -0.156 3.809 3.960 0.009 0.000 0.202 104 G HA3 -0.156 3.809 3.960 0.009 0.000 0.202 104 G C 0.060 174.825 174.900 -0.226 0.000 1.035 104 G CA 0.090 44.985 45.100 -0.343 0.000 0.846 104 G HN 1.132 nan 8.290 nan 0.000 0.464 105 S N 0.484 116.106 115.700 -0.130 0.000 2.603 105 S HA 0.602 5.078 4.470 0.009 0.000 0.268 105 S C 0.828 175.460 174.600 0.053 0.000 1.317 105 S CA 0.586 58.878 58.200 0.155 0.000 1.012 105 S CB 2.073 65.519 63.200 0.411 0.000 0.926 105 S HN 0.368 nan 8.310 nan 0.000 0.539 106 E N 0.567 120.909 120.200 0.236 0.000 2.079 106 E HA 0.043 4.398 4.350 0.009 0.000 0.191 106 E C -0.083 176.555 176.600 0.063 0.000 0.961 106 E CA 0.471 56.964 56.400 0.155 0.000 0.823 106 E CB -0.168 29.599 29.700 0.113 0.000 0.789 106 E HN 0.762 nan 8.360 nan 0.000 0.459 107 H N 0.594 119.805 119.070 0.235 0.000 2.607 107 H HA 0.163 4.724 4.556 0.008 0.000 0.367 107 H C 0.055 175.545 175.328 0.271 0.000 1.181 107 H CA 0.450 56.630 56.048 0.220 0.000 1.402 107 H CB 1.001 30.936 29.762 0.287 0.000 1.474 107 H HN 0.017 nan 8.280 nan 0.000 0.596 108 T N -1.259 113.423 114.554 0.213 0.000 2.906 108 T HA 0.600 4.955 4.350 0.009 0.000 0.295 108 T C -0.974 173.705 174.700 -0.034 0.000 1.075 108 T CA -1.017 61.100 62.100 0.028 0.000 1.005 108 T CB 1.180 70.017 68.868 -0.052 0.000 1.136 108 T HN 0.274 nan 8.240 nan 0.000 0.498 109 V N 2.395 122.233 119.914 -0.127 0.000 2.350 109 V HA 0.364 4.490 4.120 0.009 0.000 0.285 109 V C -0.438 175.572 176.094 -0.140 0.000 1.014 109 V CA -0.621 61.581 62.300 -0.162 0.000 0.831 109 V CB 0.751 32.515 31.823 -0.099 0.000 1.000 109 V HN 1.120 nan 8.190 nan 0.000 0.433 110 D N 4.751 125.067 120.400 -0.141 0.000 2.708 110 D HA -0.177 4.469 4.640 0.009 0.000 0.236 110 D C 1.051 177.300 176.300 -0.085 0.000 1.146 110 D CA 0.905 54.850 54.000 -0.092 0.000 0.662 110 D CB -0.434 40.330 40.800 -0.060 0.000 1.059 110 D HN 0.811 nan 8.370 nan 0.000 0.428 111 K N -2.589 117.753 120.400 -0.096 0.000 3.547 111 K HA -0.255 4.070 4.320 0.009 0.000 0.309 111 K C 0.531 177.054 176.600 -0.128 0.000 1.324 111 K CA 1.237 57.468 56.287 -0.092 0.000 0.988 111 K CB -1.292 31.168 32.500 -0.067 0.000 1.261 111 K HN 0.579 nan 8.250 nan 0.000 0.444 112 K N 2.287 122.584 120.400 -0.171 0.000 2.339 112 K HA 0.142 4.468 4.320 0.009 0.000 0.286 112 K C -0.323 176.073 176.600 -0.340 0.000 1.050 112 K CA 0.044 56.169 56.287 -0.270 0.000 0.956 112 K CB 0.550 32.848 32.500 -0.337 0.000 0.990 112 K HN -0.020 nan 8.250 nan 0.000 0.475 113 K N 3.188 123.383 120.400 -0.341 0.000 2.130 113 K HA 0.217 4.543 4.320 0.009 0.000 0.268 113 K C -0.929 175.428 176.600 -0.405 0.000 0.983 113 K CA -0.631 55.473 56.287 -0.306 0.000 0.893 113 K CB 0.960 33.292 32.500 -0.279 0.000 1.066 113 K HN 0.392 nan 8.250 nan 0.000 0.450 114 Y N -0.342 119.859 120.300 -0.164 0.000 2.519 114 Y HA 0.235 4.789 4.550 0.008 0.000 0.324 114 Y C 1.245 177.137 175.900 -0.014 0.000 1.214 114 Y CA -0.285 57.771 58.100 -0.072 0.000 1.260 114 Y CB 1.393 39.850 38.460 -0.004 0.000 1.311 114 Y HN 0.741 nan 8.280 nan 0.000 0.505 115 A N 0.955 123.902 122.820 0.212 0.000 2.015 115 A HA 0.359 4.684 4.320 0.009 0.000 0.219 115 A C 0.739 178.463 177.584 0.232 0.000 1.163 115 A CA 1.669 53.798 52.037 0.154 0.000 0.646 115 A CB -0.511 18.560 19.000 0.118 0.000 0.806 115 A HN 0.760 nan 8.150 nan 0.000 0.448 116 A N -1.771 121.239 122.820 0.317 0.000 2.586 116 A HA 0.658 4.984 4.320 0.009 0.000 0.290 116 A C -1.050 176.800 177.584 0.443 0.000 1.086 116 A CA -0.248 52.041 52.037 0.420 0.000 0.665 116 A CB 0.713 19.994 19.000 0.469 0.000 1.279 116 A HN 0.213 nan 8.150 nan 0.000 0.423 117 E N 0.063 120.534 120.200 0.451 0.000 2.278 117 E HA 0.509 4.864 4.350 0.009 0.000 0.272 117 E C -1.992 174.692 176.600 0.139 0.000 0.890 117 E CA -0.647 55.934 56.400 0.303 0.000 0.770 117 E CB 1.745 31.626 29.700 0.302 0.000 1.212 117 E HN 0.745 nan 8.360 nan 0.000 0.415 118 L N 4.720 125.958 121.223 0.025 0.000 2.289 118 L HA 0.411 4.757 4.340 0.009 0.000 0.285 118 L C -1.443 175.344 176.870 -0.139 0.000 1.049 118 L CA -0.061 54.593 54.840 -0.310 0.000 0.804 118 L CB 0.915 42.768 42.059 -0.345 0.000 1.195 118 L HN 0.624 nan 8.230 nan 0.000 0.428 119 H N 5.669 124.534 119.070 -0.342 0.000 2.587 119 H HA 0.452 5.013 4.556 0.008 0.000 0.325 119 H C -1.040 174.152 175.328 -0.228 0.000 1.012 119 H CA -0.855 55.067 56.048 -0.211 0.000 1.213 119 H CB 1.376 31.007 29.762 -0.218 0.000 1.431 119 H HN 0.498 nan 8.280 nan 0.000 0.492 120 L N 4.663 125.908 121.223 0.037 0.000 2.262 120 L HA 0.263 4.608 4.340 0.009 0.000 0.288 120 L C -0.417 176.445 176.870 -0.013 0.000 1.035 120 L CA -0.716 54.132 54.840 0.014 0.000 0.820 120 L CB 1.176 43.284 42.059 0.082 0.000 1.204 120 L HN 0.362 nan 8.230 nan 0.000 0.424 121 V N 2.914 122.785 119.914 -0.071 0.000 2.407 121 V HA 0.347 4.472 4.120 0.009 0.000 0.278 121 V C -0.456 175.574 176.094 -0.107 0.000 1.037 121 V CA -0.616 61.695 62.300 0.019 0.000 0.900 121 V CB 0.810 32.732 31.823 0.165 0.000 0.983 121 V HN 0.623 nan 8.190 nan 0.000 0.459 122 H N 3.426 122.588 119.070 0.154 0.000 2.690 122 H HA 0.652 5.215 4.556 0.011 0.000 0.368 122 H C -0.715 174.854 175.328 0.402 0.000 1.150 122 H CA -0.717 55.451 56.048 0.200 0.000 1.174 122 H CB 1.594 31.424 29.762 0.114 0.000 1.684 122 H HN 0.785 nan 8.280 nan 0.000 0.538 123 W N 1.122 122.655 121.300 0.388 0.000 2.761 123 W HA 0.428 5.093 4.660 0.008 0.000 0.340 123 W C -0.707 175.830 176.519 0.031 0.000 1.072 123 W CA -0.917 56.597 57.345 0.281 0.000 1.215 123 W CB 0.990 30.622 29.460 0.287 0.000 1.420 123 W HN 0.450 nan 8.180 nan 0.000 0.519 124 N N 3.228 121.918 118.700 -0.017 0.000 2.427 124 N HA -0.014 4.731 4.740 0.009 0.000 0.269 124 N C 0.665 176.093 175.510 -0.137 0.000 1.235 124 N CA 0.612 53.304 53.050 -0.597 0.000 0.934 124 N CB 0.862 39.058 38.487 -0.485 0.000 1.121 124 N HN 0.542 nan 8.380 nan 0.000 0.480 128 Y N 1.882 122.235 120.300 0.088 0.000 2.466 128 Y HA 0.328 4.883 4.550 0.009 0.000 0.272 128 Y C 1.856 177.807 175.900 0.085 0.000 1.169 128 Y CA 0.728 58.870 58.100 0.070 0.000 1.285 128 Y CB 0.884 39.366 38.460 0.036 0.000 1.078 128 Y HN 0.492 nan 8.280 nan 0.000 0.523 129 G N 0.633 109.615 108.800 0.303 0.000 2.550 129 G HA2 -0.351 3.615 3.960 0.009 0.000 0.233 129 G HA3 -0.351 3.615 3.960 0.009 0.000 0.233 129 G C -0.076 174.871 174.900 0.079 0.000 1.170 129 G CA 0.711 45.947 45.100 0.226 0.000 0.693 129 G HN 0.519 nan 8.290 nan 0.000 0.512 130 D N -2.143 118.093 120.400 -0.274 0.000 2.622 130 D HA 0.546 5.191 4.640 0.009 0.000 0.255 130 D C 0.501 176.233 176.300 -0.946 0.000 1.246 130 D CA -0.256 53.253 54.000 -0.817 0.000 0.795 130 D CB -0.013 40.581 40.800 -0.344 0.000 1.369 130 D HN 0.275 nan 8.370 nan 0.000 0.425 131 F N 1.235 120.390 119.950 -1.325 0.000 2.091 131 F HA 0.020 4.555 4.527 0.012 0.000 0.299 131 F C 2.199 177.771 175.800 -0.379 0.000 1.103 131 F CA 2.592 60.084 58.000 -0.847 0.000 1.228 131 F CB -0.494 38.123 39.000 -0.639 0.000 0.984 131 F HN 0.547 nan 8.300 nan 0.000 0.477 132 G N 0.343 109.002 108.800 -0.236 0.000 2.469 132 G HA2 -0.260 3.705 3.960 0.009 0.000 0.220 132 G HA3 -0.260 3.705 3.960 0.009 0.000 0.220 132 G C 1.786 176.525 174.900 -0.268 0.000 1.136 132 G CA 0.870 45.844 45.100 -0.211 0.000 0.759 132 G HN 0.222 nan 8.290 nan 0.000 0.562 133 K N 0.700 120.952 120.400 -0.247 0.000 2.116 133 K HA 0.186 4.512 4.320 0.009 0.000 0.203 133 K C 2.911 179.321 176.600 -0.317 0.000 1.052 133 K CA 0.963 57.123 56.287 -0.212 0.000 0.952 133 K CB -0.672 31.767 32.500 -0.102 0.000 0.729 133 K HN 0.246 nan 8.250 nan 0.000 0.446 134 A N 1.683 124.321 122.820 -0.303 0.000 1.940 134 A HA -0.144 4.182 4.320 0.009 0.000 0.219 134 A C 2.276 179.632 177.584 -0.381 0.000 1.176 134 A CA 2.037 53.901 52.037 -0.288 0.000 0.631 134 A CB -0.885 18.110 19.000 -0.009 0.000 0.814 134 A HN 0.166 nan 8.150 nan 0.000 0.446 135 V N -2.981 116.640 119.914 -0.488 0.000 3.078 135 V HA -0.136 3.989 4.120 0.009 0.000 0.265 135 V C 1.463 177.387 176.094 -0.284 0.000 1.122 135 V CA 1.738 63.790 62.300 -0.414 0.000 1.141 135 V CB -0.762 30.758 31.823 -0.505 0.000 0.735 135 V HN 0.521 nan 8.190 nan 0.000 0.498 136 Q N 0.210 119.831 119.800 -0.297 0.000 2.320 136 Q HA 0.282 4.627 4.340 0.009 0.000 0.201 136 Q C 0.106 175.953 176.000 -0.256 0.000 0.910 136 Q CA 0.286 55.949 55.803 -0.232 0.000 0.946 136 Q CB 0.379 28.995 28.738 -0.205 0.000 1.062 136 Q HN 0.707 nan 8.270 nan 0.000 0.503 137 Q N 0.483 120.084 119.800 -0.332 0.000 2.345 137 Q HA 0.267 4.613 4.340 0.009 0.000 0.268 137 Q C -1.800 174.110 176.000 -0.149 0.000 1.054 137 Q CA -1.984 53.625 55.803 -0.322 0.000 0.835 137 Q CB 1.785 30.083 28.738 -0.733 0.000 1.339 137 Q HN -0.101 nan 8.270 nan 0.000 0.447 138 P HA -0.142 nan 4.420 nan 0.000 0.222 138 P C 0.132 177.453 177.300 0.035 0.000 1.147 138 P CA 1.355 64.451 63.100 -0.006 0.000 0.790 138 P CB 0.395 32.104 31.700 0.015 0.000 0.780 139 D N -1.447 119.008 120.400 0.091 0.000 2.696 139 D HA 0.148 4.793 4.640 0.009 0.000 0.269 139 D C 1.513 177.991 176.300 0.298 0.000 1.319 139 D CA -0.518 53.593 54.000 0.185 0.000 0.826 139 D CB -0.821 40.107 40.800 0.214 0.000 1.086 139 D HN 0.010 nan 8.370 nan 0.000 0.481 140 G N 0.265 109.160 108.800 0.157 0.000 2.408 140 G HA2 0.121 4.087 3.960 0.009 0.000 0.215 140 G HA3 0.121 4.087 3.960 0.009 0.000 0.215 140 G C 0.660 175.729 174.900 0.281 0.000 1.156 140 G CA 0.298 45.494 45.100 0.161 0.000 0.793 140 G HN 0.287 nan 8.290 nan 0.000 0.535 141 L N -0.223 121.130 121.223 0.218 0.000 2.323 141 L HA 0.745 5.091 4.340 0.009 0.000 0.265 141 L C -0.631 176.287 176.870 0.080 0.000 1.012 141 L CA -1.150 53.835 54.840 0.242 0.000 0.820 141 L CB 2.445 44.550 42.059 0.077 0.000 1.334 141 L HN 0.050 nan 8.230 nan 0.000 0.427 142 A N 1.933 124.751 122.820 -0.004 0.000 2.357 142 A HA 0.726 5.051 4.320 0.009 0.000 0.295 142 A C -1.089 176.350 177.584 -0.240 0.000 1.121 142 A CA -0.427 51.390 52.037 -0.366 0.000 0.742 142 A CB 1.423 19.927 19.000 -0.828 0.000 1.181 142 A HN 0.337 nan 8.150 nan 0.000 0.454 143 V N 3.302 122.921 119.914 -0.492 0.000 2.417 143 V HA 0.406 4.532 4.120 0.009 0.000 0.291 143 V C -0.511 175.386 176.094 -0.328 0.000 1.024 143 V CA -0.562 61.453 62.300 -0.476 0.000 0.861 143 V CB 1.433 32.590 31.823 -1.110 0.000 0.985 143 V HN 0.806 nan 8.190 nan 0.000 0.436 144 L N 4.859 126.039 121.223 -0.072 0.000 2.264 144 L HA 0.792 5.138 4.340 0.009 0.000 0.289 144 L C 0.570 177.491 176.870 0.086 0.000 1.044 144 L CA 0.413 55.245 54.840 -0.014 0.000 0.807 144 L CB 0.900 42.977 42.059 0.030 0.000 1.192 144 L HN 0.732 nan 8.230 nan 0.000 0.425 145 G N 6.371 115.248 108.800 0.129 0.000 2.372 145 G HA2 0.639 4.605 3.960 0.009 0.000 0.323 145 G HA3 0.639 4.605 3.960 0.009 0.000 0.323 145 G C -0.947 173.896 174.900 -0.095 0.000 1.152 145 G CA -0.416 44.785 45.100 0.168 0.000 0.906 145 G HN 0.573 nan 8.290 nan 0.000 0.460 146 I N 1.669 122.170 120.570 -0.115 0.000 2.466 146 I HA 0.331 4.507 4.170 0.009 0.000 0.289 146 I C -0.804 175.212 176.117 -0.168 0.000 1.026 146 I CA -0.690 60.510 61.300 -0.166 0.000 1.078 146 I CB 2.097 40.068 38.000 -0.047 0.000 1.249 146 I HN 0.244 nan 8.210 nan 0.000 0.429 147 F N 5.890 125.812 119.950 -0.047 0.000 2.389 147 F HA 0.416 4.948 4.527 0.008 0.000 0.337 147 F C -0.066 175.672 175.800 -0.103 0.000 1.112 147 F CA -0.411 57.478 58.000 -0.186 0.000 1.192 147 F CB 0.686 39.219 39.000 -0.779 0.000 1.185 147 F HN 0.150 nan 8.300 nan 0.000 0.552 148 L N 3.310 124.677 121.223 0.240 0.000 2.333 148 L HA 0.441 4.786 4.340 0.009 0.000 0.280 148 L C -0.398 176.622 176.870 0.249 0.000 1.004 148 L CA -0.685 54.281 54.840 0.209 0.000 0.820 148 L CB 1.735 43.930 42.059 0.226 0.000 1.247 148 L HN 0.583 nan 8.230 nan 0.000 0.416 149 K N 2.034 122.558 120.400 0.206 0.000 2.267 149 K HA 0.805 5.130 4.320 0.009 0.000 0.246 149 K C -1.103 175.560 176.600 0.105 0.000 0.954 149 K CA -0.927 55.492 56.287 0.220 0.000 0.824 149 K CB 2.032 34.679 32.500 0.245 0.000 1.167 149 K HN 0.161 nan 8.250 nan 0.000 0.431 150 V N 1.784 121.740 119.914 0.069 0.000 2.461 150 V HA 0.487 4.612 4.120 0.009 0.000 0.275 150 V C 0.579 176.686 176.094 0.022 0.000 1.047 150 V CA 0.686 62.999 62.300 0.022 0.000 0.955 150 V CB 0.374 32.199 31.823 0.004 0.000 0.988 150 V HN 1.118 nan 8.190 nan 0.000 0.471 151 G N 3.597 112.403 108.800 0.010 0.000 2.927 151 G HA2 0.193 4.159 3.960 0.009 0.000 0.111 151 G HA3 0.193 4.159 3.960 0.009 0.000 0.111 151 G C -0.276 174.626 174.900 0.004 0.000 1.198 151 G CA -0.110 44.997 45.100 0.012 0.000 1.382 151 G HN 0.549 nan 8.290 nan 0.000 0.663 152 S N 0.791 116.497 115.700 0.010 0.000 2.592 152 S HA 0.614 5.089 4.470 0.009 0.000 0.271 152 S C 0.662 175.265 174.600 0.004 0.000 1.326 152 S CA 0.228 58.432 58.200 0.007 0.000 1.024 152 S CB 1.286 64.493 63.200 0.012 0.000 0.921 152 S HN 1.193 nan 8.310 nan 0.000 0.527 153 A N 1.776 124.596 122.820 0.001 0.000 2.407 153 A HA 0.432 4.758 4.320 0.009 0.000 0.248 153 A C 0.136 177.730 177.584 0.018 0.000 1.082 153 A CA -0.203 51.834 52.037 -0.000 0.000 0.785 153 A CB 0.062 19.061 19.000 -0.002 0.000 1.020 153 A HN 0.566 nan 8.150 nan 0.000 0.489 154 K N 2.704 123.121 120.400 0.028 0.000 2.292 154 K HA 0.444 4.769 4.320 0.009 0.000 0.270 154 K C -2.262 174.381 176.600 0.072 0.000 1.062 154 K CA -2.218 54.102 56.287 0.055 0.000 0.916 154 K CB 1.013 33.559 32.500 0.076 0.000 1.166 154 K HN 0.291 nan 8.250 nan 0.000 0.458 155 P HA -0.167 nan 4.420 nan 0.000 0.215 155 P C 0.895 178.262 177.300 0.112 0.000 1.163 155 P CA 1.424 64.567 63.100 0.071 0.000 0.894 155 P CB 0.202 31.932 31.700 0.051 0.000 0.791 156 G N -0.989 107.884 108.800 0.121 0.000 2.586 156 G HA2 -0.189 3.776 3.960 0.009 0.000 0.215 156 G HA3 -0.189 3.776 3.960 0.009 0.000 0.215 156 G C 1.266 176.370 174.900 0.341 0.000 1.128 156 G CA 0.229 45.434 45.100 0.174 0.000 0.774 156 G HN 0.250 nan 8.290 nan 0.000 0.543 157 L N -0.635 120.759 121.223 0.285 0.000 2.513 157 L HA 0.344 4.689 4.340 0.009 0.000 0.222 157 L C 2.421 179.448 176.870 0.262 0.000 1.096 157 L CA 0.835 55.874 54.840 0.331 0.000 0.857 157 L CB 0.140 42.340 42.059 0.236 0.000 1.026 157 L HN 0.140 nan 8.230 nan 0.000 0.469 158 Q N 0.360 120.280 119.800 0.200 0.000 2.135 158 Q HA -0.230 4.116 4.340 0.009 0.000 0.204 158 Q C 2.079 178.183 176.000 0.172 0.000 0.981 158 Q CA 1.847 57.736 55.803 0.142 0.000 0.856 158 Q CB -0.087 28.713 28.738 0.103 0.000 0.902 158 Q HN 0.450 nan 8.270 nan 0.000 0.425 159 K N -1.033 119.528 120.400 0.269 0.000 2.103 159 K HA -0.120 4.205 4.320 0.009 0.000 0.207 159 K C 1.914 178.703 176.600 0.316 0.000 1.048 159 K CA 1.464 57.937 56.287 0.309 0.000 0.930 159 K CB -0.068 32.693 32.500 0.435 0.000 0.716 159 K HN 0.101 nan 8.250 nan 0.000 0.444 160 V N 0.680 120.740 119.914 0.244 0.000 2.379 160 V HA -0.193 3.932 4.120 0.009 0.000 0.245 160 V C 2.250 178.269 176.094 -0.126 0.000 1.044 160 V CA 1.306 63.595 62.300 -0.019 0.000 1.036 160 V CB -0.249 31.597 31.823 0.038 0.000 0.664 160 V HN 0.061 nan 8.190 nan 0.000 0.453 161 V N 0.379 120.292 119.914 -0.002 0.000 2.332 161 V HA -0.276 3.849 4.120 0.009 0.000 0.248 161 V C 2.233 178.278 176.094 -0.080 0.000 1.055 161 V CA 2.246 64.524 62.300 -0.037 0.000 1.038 161 V CB -0.697 31.139 31.823 0.021 0.000 0.651 161 V HN 0.569 nan 8.190 nan 0.000 0.450 162 D N -0.655 119.732 120.400 -0.022 0.000 2.264 162 D HA -0.093 4.552 4.640 0.009 0.000 0.208 162 D C 1.876 178.146 176.300 -0.050 0.000 0.966 162 D CA 1.025 55.012 54.000 -0.021 0.000 0.864 162 D CB 0.153 40.969 40.800 0.026 0.000 0.933 162 D HN 0.392 nan 8.370 nan 0.000 0.499 163 V N 0.566 120.428 119.914 -0.086 0.000 3.506 163 V HA 0.016 4.141 4.120 0.009 0.000 0.263 163 V C 2.049 178.004 176.094 -0.231 0.000 1.203 163 V CA 0.267 62.494 62.300 -0.122 0.000 1.133 163 V CB -0.140 31.623 31.823 -0.100 0.000 0.802 163 V HN 0.115 nan 8.190 nan 0.000 0.459 164 L N -0.227 120.809 121.223 -0.312 0.000 2.187 164 L HA -0.171 4.174 4.340 0.009 0.000 0.213 164 L C 2.219 178.945 176.870 -0.240 0.000 1.100 164 L CA 1.683 56.291 54.840 -0.387 0.000 0.765 164 L CB -0.722 41.059 42.059 -0.463 0.000 0.904 164 L HN 0.367 nan 8.230 nan 0.000 0.437 165 D N -0.178 120.125 120.400 -0.162 0.000 2.178 165 D HA -0.146 4.500 4.640 0.009 0.000 0.201 165 D C 2.336 178.577 176.300 -0.098 0.000 0.980 165 D CA 1.777 55.712 54.000 -0.109 0.000 0.842 165 D CB 0.042 40.797 40.800 -0.076 0.000 0.948 165 D HN 0.411 nan 8.370 nan 0.000 0.472 166 S N 0.615 116.251 115.700 -0.106 0.000 2.481 166 S HA -0.081 4.395 4.470 0.009 0.000 0.231 166 S C 1.569 176.113 174.600 -0.094 0.000 0.996 166 S CA 0.121 58.270 58.200 -0.085 0.000 0.942 166 S CB -0.482 62.675 63.200 -0.072 0.000 0.768 166 S HN 0.449 nan 8.310 nan 0.000 0.520 167 I N -2.185 118.307 120.570 -0.131 0.000 3.061 167 I HA 0.508 4.684 4.170 0.009 0.000 0.341 167 I C 0.975 177.028 176.117 -0.107 0.000 1.457 167 I CA -0.782 60.447 61.300 -0.118 0.000 0.921 167 I CB 0.512 38.421 38.000 -0.153 0.000 1.845 167 I HN -0.049 nan 8.210 nan 0.000 0.535 168 K N 1.725 122.074 120.400 -0.085 0.000 2.057 168 K HA -0.059 4.266 4.320 0.009 0.000 0.207 168 K C 0.838 177.418 176.600 -0.033 0.000 1.049 168 K CA 1.904 58.152 56.287 -0.065 0.000 0.931 168 K CB 0.089 32.559 32.500 -0.050 0.000 0.714 168 K HN 0.712 nan 8.250 nan 0.000 0.440 169 T N -1.368 113.173 114.554 -0.021 0.000 2.952 169 T HA 0.227 4.582 4.350 0.009 0.000 0.286 169 T C -0.523 174.181 174.700 0.007 0.000 1.024 169 T CA -1.083 61.018 62.100 0.002 0.000 1.029 169 T CB 1.804 70.675 68.868 0.004 0.000 1.094 169 T HN 0.089 nan 8.240 nan 0.000 0.515 170 K N 0.198 120.614 120.400 0.026 0.000 2.511 170 K HA 0.295 4.620 4.320 0.009 0.000 0.280 170 K C 1.378 177.980 176.600 0.003 0.000 1.008 170 K CA 1.246 57.547 56.287 0.024 0.000 1.050 170 K CB -0.660 31.860 32.500 0.033 0.000 0.889 170 K HN 1.108 nan 8.250 nan 0.000 0.484 171 G N 3.280 112.076 108.800 -0.005 0.000 2.254 171 G HA2 -0.251 3.715 3.960 0.009 0.000 0.225 171 G HA3 -0.251 3.715 3.960 0.009 0.000 0.225 171 G C -0.259 174.630 174.900 -0.019 0.000 1.003 171 G CA -0.011 45.081 45.100 -0.014 0.000 0.622 171 G HN 0.601 nan 8.290 nan 0.000 0.507 172 K N 1.415 121.802 120.400 -0.022 0.000 2.270 172 K HA 0.550 4.876 4.320 0.009 0.000 0.276 172 K C 0.373 176.947 176.600 -0.044 0.000 1.023 172 K CA 0.590 56.858 56.287 -0.032 0.000 0.955 172 K CB 1.170 33.647 32.500 -0.038 0.000 0.975 172 K HN 0.545 nan 8.250 nan 0.000 0.471 173 S N 0.203 115.876 115.700 -0.046 0.000 2.627 173 S HA 0.852 5.327 4.470 0.009 0.000 0.283 173 S C -1.339 173.230 174.600 -0.052 0.000 1.127 173 S CA -1.029 57.137 58.200 -0.056 0.000 0.863 173 S CB 2.171 65.344 63.200 -0.046 0.000 1.121 173 S HN 0.655 nan 8.310 nan 0.000 0.479 174 A N 0.863 123.649 122.820 -0.056 0.000 2.574 174 A HA 0.665 4.990 4.320 0.009 0.000 0.297 174 A C -1.384 176.206 177.584 0.010 0.000 1.062 174 A CA -0.831 51.189 52.037 -0.028 0.000 0.686 174 A CB 0.945 19.922 19.000 -0.039 0.000 1.285 174 A HN 0.801 nan 8.150 nan 0.000 0.403 175 D N 0.448 120.866 120.400 0.029 0.000 2.488 175 D HA 0.289 4.934 4.640 0.009 0.000 0.238 175 D C -1.186 175.202 176.300 0.145 0.000 1.138 175 D CA 1.451 55.481 54.000 0.050 0.000 0.873 175 D CB 0.610 41.424 40.800 0.023 0.000 1.183 175 D HN 0.343 nan 8.370 nan 0.000 0.458 176 F N 1.947 121.843 119.950 -0.089 0.000 2.971 176 F HA 0.087 4.626 4.527 0.021 0.000 0.373 176 F C -0.220 175.532 175.800 -0.080 0.000 1.288 176 F CA -0.563 57.382 58.000 -0.093 0.000 1.204 176 F CB 0.554 39.462 39.000 -0.153 0.000 1.852 176 F HN 0.093 nan 8.300 nan 0.000 0.624 177 T N -0.769 113.660 114.554 -0.209 0.000 2.927 177 T HA 0.383 4.739 4.350 0.009 0.000 0.281 177 T C 0.322 174.892 174.700 -0.217 0.000 0.998 177 T CA -0.389 61.604 62.100 -0.178 0.000 1.019 177 T CB 1.357 70.171 68.868 -0.090 0.000 1.061 177 T HN 0.479 nan 8.240 nan 0.000 0.518 178 N N -1.179 117.450 118.700 -0.119 0.000 2.725 178 N HA -0.180 4.565 4.740 0.009 0.000 0.249 178 N C -1.076 174.389 175.510 -0.075 0.000 1.103 178 N CA 0.527 53.530 53.050 -0.078 0.000 0.707 178 N CB -1.760 36.683 38.487 -0.072 0.000 1.043 178 N HN 0.646 nan 8.380 nan 0.000 0.553 179 F N 1.388 121.211 119.950 -0.211 0.000 2.411 179 F HA 0.352 4.889 4.527 0.017 0.000 0.350 179 F C 0.177 176.049 175.800 0.119 0.000 1.114 179 F CA -1.162 56.771 58.000 -0.113 0.000 1.135 179 F CB 0.797 39.702 39.000 -0.160 0.000 1.120 179 F HN -0.040 nan 8.300 nan 0.000 0.495 180 D N 8.601 128.564 120.400 -0.727 0.000 2.359 180 D HA 0.237 4.882 4.640 0.009 0.000 0.230 180 D C -1.736 174.222 176.300 -0.570 0.000 1.118 180 D CA -2.194 51.552 54.000 -0.424 0.000 0.844 180 D CB 1.787 42.429 40.800 -0.263 0.000 1.059 180 D HN 0.332 nan 8.370 nan 0.000 0.493 181 P HA -0.046 nan 4.420 nan 0.000 0.230 181 P C 1.012 178.340 177.300 0.046 0.000 1.158 181 P CA 0.288 63.401 63.100 0.021 0.000 0.769 181 P CB 0.471 32.147 31.700 -0.039 0.000 0.807 182 R N -0.119 120.416 120.500 0.059 0.000 2.193 182 R HA -0.003 4.342 4.340 0.009 0.000 0.229 182 R C 2.365 178.679 176.300 0.023 0.000 1.110 182 R CA 1.180 57.333 56.100 0.089 0.000 0.988 182 R CB -0.873 29.464 30.300 0.062 0.000 0.871 182 R HN 0.233 nan 8.270 nan 0.000 0.458 183 G N 0.087 108.869 108.800 -0.030 0.000 2.848 183 G HA2 -0.059 3.906 3.960 0.009 0.000 0.208 183 G HA3 -0.059 3.906 3.960 0.009 0.000 0.208 183 G C 1.066 176.005 174.900 0.066 0.000 1.152 183 G CA 0.075 45.175 45.100 0.000 0.000 0.789 183 G HN 0.178 nan 8.290 nan 0.000 0.531 184 L N -0.131 121.135 121.223 0.072 0.000 2.766 184 L HA 0.399 4.745 4.340 0.009 0.000 0.242 184 L C 0.425 177.325 176.870 0.050 0.000 1.136 184 L CA -0.186 54.706 54.840 0.086 0.000 0.933 184 L CB 0.208 42.295 42.059 0.047 0.000 1.241 184 L HN 0.033 nan 8.230 nan 0.000 0.522 185 L N 1.938 123.185 121.223 0.040 0.000 2.350 185 L HA 0.363 4.709 4.340 0.009 0.000 0.275 185 L C -1.804 175.071 176.870 0.008 0.000 1.099 185 L CA -1.744 53.107 54.840 0.018 0.000 0.808 185 L CB 0.542 42.604 42.059 0.005 0.000 1.149 185 L HN -0.132 nan 8.230 nan 0.000 0.442 186 P HA 0.069 nan 4.420 nan 0.000 0.279 186 P C 0.177 177.463 177.300 -0.023 0.000 1.282 186 P CA -0.458 62.637 63.100 -0.008 0.000 0.788 186 P CB 1.104 32.795 31.700 -0.015 0.000 1.139 187 E N -0.109 120.075 120.200 -0.026 0.000 2.047 187 E HA -0.083 4.272 4.350 0.009 0.000 0.191 187 E C 0.640 177.210 176.600 -0.050 0.000 0.987 187 E CA 0.710 57.090 56.400 -0.034 0.000 0.799 187 E CB -0.078 29.604 29.700 -0.031 0.000 0.752 187 E HN 0.389 nan 8.360 nan 0.000 0.449 188 S N -0.628 115.032 115.700 -0.067 0.000 2.585 188 S HA 0.273 4.748 4.470 0.009 0.000 0.277 188 S C 0.412 174.958 174.600 -0.089 0.000 1.241 188 S CA -0.657 57.488 58.200 -0.091 0.000 1.041 188 S CB 0.997 64.115 63.200 -0.137 0.000 0.987 188 S HN 0.307 nan 8.310 nan 0.000 0.512 189 L N 2.532 123.710 121.223 -0.075 0.000 2.910 189 L HA 0.324 4.669 4.340 0.009 0.000 0.252 189 L C -0.235 176.649 176.870 0.023 0.000 1.195 189 L CA -0.310 54.511 54.840 -0.031 0.000 1.003 189 L CB 0.071 42.118 42.059 -0.019 0.000 1.328 189 L HN 0.536 nan 8.230 nan 0.000 0.540 190 D N 1.191 121.513 120.400 -0.129 0.000 2.443 190 D HA 0.226 4.871 4.640 0.009 0.000 0.239 190 D C -0.399 175.775 176.300 -0.210 0.000 1.136 190 D CA 0.746 54.595 54.000 -0.250 0.000 0.879 190 D CB 0.807 41.233 40.800 -0.623 0.000 1.195 190 D HN 0.115 nan 8.370 nan 0.000 0.443 191 Y N -1.712 118.500 120.300 -0.146 0.000 2.744 191 Y HA 0.640 5.196 4.550 0.010 0.000 0.330 191 Y C -1.543 174.315 175.900 -0.069 0.000 1.263 191 Y CA -1.444 56.570 58.100 -0.145 0.000 1.065 191 Y CB 1.129 39.569 38.460 -0.035 0.000 1.306 191 Y HN 0.230 nan 8.280 nan 0.000 0.459 192 W N 0.616 122.204 121.300 0.480 0.000 2.761 192 W HA 0.641 5.306 4.660 0.008 0.000 0.340 192 W C -0.864 175.920 176.519 0.441 0.000 1.072 192 W CA -0.762 56.798 57.345 0.358 0.000 1.215 192 W CB 2.299 31.934 29.460 0.292 0.000 1.420 192 W HN 0.720 nan 8.180 nan 0.000 0.519 193 T N 2.578 117.496 114.554 0.606 0.000 2.923 193 T HA 0.672 5.027 4.350 0.009 0.000 0.311 193 T C -1.759 173.209 174.700 0.447 0.000 1.183 193 T CA -0.215 62.162 62.100 0.462 0.000 1.020 193 T CB 1.382 70.456 68.868 0.343 0.000 1.165 193 T HN 0.320 nan 8.240 nan 0.000 0.482 194 Y N 1.811 122.256 120.300 0.241 0.000 2.624 194 Y HA 0.780 5.335 4.550 0.008 0.000 0.334 194 Y C -3.269 172.767 175.900 0.227 0.000 1.155 194 Y CA -2.562 55.656 58.100 0.197 0.000 1.046 194 Y CB 0.711 39.273 38.460 0.169 0.000 1.316 194 Y HN 0.400 nan 8.280 nan 0.000 0.457 195 P HA 0.492 nan 4.420 nan 0.000 0.287 195 P C -0.486 176.880 177.300 0.110 0.000 1.281 195 P CA 0.396 63.526 63.100 0.049 0.000 0.781 195 P CB 1.937 33.700 31.700 0.105 0.000 0.903 196 G N 1.852 110.712 108.800 0.100 0.000 3.039 196 G HA2 0.662 4.627 3.960 0.009 0.000 0.202 196 G HA3 0.662 4.627 3.960 0.009 0.000 0.202 196 G C -0.889 174.167 174.900 0.261 0.000 1.151 196 G CA -0.348 44.925 45.100 0.287 0.000 0.836 196 G HN 0.652 nan 8.290 nan 0.000 0.598 197 S N -1.563 114.368 115.700 0.385 0.000 2.720 197 S HA 0.707 5.183 4.470 0.009 0.000 0.287 197 S C -0.607 174.174 174.600 0.300 0.000 1.168 197 S CA -0.773 57.566 58.200 0.232 0.000 0.832 197 S CB 0.924 64.207 63.200 0.139 0.000 1.166 197 S HN 0.603 nan 8.310 nan 0.000 0.493 198 L N 1.468 122.742 121.223 0.085 0.000 2.461 198 L HA 0.274 4.620 4.340 0.009 0.000 0.272 198 L C 1.666 178.553 176.870 0.027 0.000 1.197 198 L CA 0.065 54.900 54.840 -0.008 0.000 0.836 198 L CB 0.691 42.595 42.059 -0.259 0.000 1.105 198 L HN 1.093 nan 8.230 nan 0.000 0.477 199 T N -3.013 111.594 114.554 0.088 0.000 3.086 199 T HA 0.103 4.458 4.350 0.009 0.000 0.250 199 T C 0.295 175.101 174.700 0.177 0.000 1.074 199 T CA -0.174 62.035 62.100 0.182 0.000 0.988 199 T CB -0.444 68.601 68.868 0.296 0.000 0.988 199 T HN 0.708 nan 8.240 nan 0.000 0.530 200 H N -1.494 117.544 119.070 -0.054 0.000 2.928 200 H HA 0.535 5.105 4.556 0.023 0.000 0.371 200 H C -3.509 171.232 175.328 -0.979 0.000 1.186 200 H CA -2.802 52.884 56.048 -0.603 0.000 1.134 200 H CB 0.763 30.313 29.762 -0.352 0.000 1.824 200 H HN -0.173 nan 8.280 nan 0.000 0.554 201 P HA -0.037 nan 4.420 nan 0.000 0.266 201 P C -1.688 175.059 177.300 -0.921 0.000 1.186 201 P CA -0.633 61.426 63.100 -1.736 0.000 0.767 201 P CB 0.381 30.393 31.700 -2.814 0.000 0.820 202 P HA 0.023 nan 4.420 nan 0.000 0.247 202 P C 0.197 177.218 177.300 -0.465 0.000 1.225 202 P CA 0.349 63.043 63.100 -0.677 0.000 0.768 202 P CB -0.145 31.429 31.700 -0.209 0.000 1.020 203 L N -2.713 118.229 121.223 -0.468 0.000 3.839 203 L HA -0.210 4.136 4.340 0.009 0.000 0.416 203 L C 0.425 177.226 176.870 -0.114 0.000 1.195 203 L CA 0.088 54.777 54.840 -0.252 0.000 0.946 203 L CB -2.294 39.657 42.059 -0.180 0.000 1.891 203 L HN 0.094 nan 8.230 nan 0.000 0.963 204 L N 0.750 121.899 121.223 -0.123 0.000 2.490 204 L HA 0.025 4.371 4.340 0.009 0.000 0.274 204 L C 1.249 178.097 176.870 -0.037 0.000 1.201 204 L CA 0.368 55.164 54.840 -0.073 0.000 0.869 204 L CB 0.195 42.193 42.059 -0.102 0.000 1.123 204 L HN 0.169 nan 8.230 nan 0.000 0.484 205 E N 2.664 122.856 120.200 -0.013 0.000 2.028 205 E HA 0.087 4.443 4.350 0.009 0.000 0.275 205 E C 0.154 176.749 176.600 -0.008 0.000 1.171 205 E CA -0.226 56.184 56.400 0.017 0.000 1.186 205 E CB 0.080 29.802 29.700 0.036 0.000 1.256 205 E HN 0.723 nan 8.360 nan 0.000 0.474 206 C N -1.318 117.962 119.300 -0.033 0.000 3.240 206 C HA 0.412 4.877 4.460 0.009 0.000 0.271 206 C C 0.416 175.370 174.990 -0.059 0.000 1.534 206 C CA -0.647 58.337 59.018 -0.056 0.000 1.796 206 C CB -0.993 26.682 27.740 -0.109 0.000 2.892 206 C HN 0.156 nan 8.230 nan 0.000 0.566 207 V N 1.776 121.643 119.914 -0.079 0.000 2.513 207 V HA 0.502 4.628 4.120 0.009 0.000 0.299 207 V C 0.048 176.000 176.094 -0.237 0.000 1.035 207 V CA 0.326 62.495 62.300 -0.218 0.000 0.889 207 V CB 1.869 33.448 31.823 -0.407 0.000 0.988 207 V HN 0.431 nan 8.190 nan 0.000 0.440 208 T N 4.366 118.735 114.554 -0.307 0.000 2.832 208 T HA 0.307 4.662 4.350 0.009 0.000 0.313 208 T C -0.530 173.935 174.700 -0.392 0.000 1.035 208 T CA -0.125 61.816 62.100 -0.265 0.000 0.950 208 T CB 0.010 68.743 68.868 -0.226 0.000 0.984 208 T HN 0.548 nan 8.240 nan 0.000 0.486 209 W N 3.478 124.555 121.300 -0.371 0.000 2.238 209 W HA 0.518 5.181 4.660 0.005 0.000 0.321 209 W C 0.178 176.570 176.519 -0.211 0.000 1.293 209 W CA -0.689 56.450 57.345 -0.345 0.000 1.204 209 W CB 0.438 29.557 29.460 -0.569 0.000 1.167 209 W HN 0.448 nan 8.180 nan 0.000 0.553 210 I N 4.515 125.120 120.570 0.059 0.000 2.493 210 I HA 0.164 4.339 4.170 0.009 0.000 0.279 210 I C -0.881 175.299 176.117 0.105 0.000 1.045 210 I CA -0.803 60.498 61.300 0.003 0.000 1.106 210 I CB 0.796 38.616 38.000 -0.299 0.000 1.216 210 I HN -0.079 nan 8.210 nan 0.000 0.459 211 V N 6.797 126.857 119.914 0.243 0.000 2.350 211 V HA 0.365 4.491 4.120 0.009 0.000 0.276 211 V C 0.400 176.646 176.094 0.254 0.000 1.028 211 V CA -0.577 61.834 62.300 0.187 0.000 0.860 211 V CB 1.520 33.451 31.823 0.179 0.000 0.990 211 V HN 0.483 nan 8.190 nan 0.000 0.453 212 L N 4.488 125.758 121.223 0.079 0.000 2.416 212 L HA 0.279 4.624 4.340 0.009 0.000 0.272 212 L C 1.667 178.578 176.870 0.069 0.000 1.161 212 L CA -0.049 54.811 54.840 0.034 0.000 0.845 212 L CB 0.520 42.566 42.059 -0.021 0.000 1.119 212 L HN 0.708 nan 8.230 nan 0.000 0.464 213 K N 2.401 122.683 120.400 -0.197 0.000 2.103 213 K HA -0.068 4.257 4.320 0.009 0.000 0.204 213 K C 0.667 177.260 176.600 -0.012 0.000 1.052 213 K CA 0.880 57.010 56.287 -0.262 0.000 0.945 213 K CB 0.262 32.219 32.500 -0.904 0.000 0.722 213 K HN 0.622 nan 8.250 nan 0.000 0.443 214 E N 2.005 122.157 120.200 -0.081 0.000 2.152 214 E HA 0.167 4.523 4.350 0.009 0.000 0.285 214 E C -2.430 174.184 176.600 0.024 0.000 1.043 214 E CA -2.615 53.767 56.400 -0.030 0.000 0.839 214 E CB 1.133 30.789 29.700 -0.074 0.000 1.069 214 E HN 0.118 nan 8.360 nan 0.000 0.399 215 P HA 0.216 nan 4.420 nan 0.000 0.278 215 P C -0.592 176.735 177.300 0.046 0.000 1.258 215 P CA -0.333 62.785 63.100 0.030 0.000 0.811 215 P CB 0.615 32.290 31.700 -0.042 0.000 1.063 216 I N -2.800 117.807 120.570 0.062 0.000 2.707 216 I HA 0.621 4.797 4.170 0.009 0.000 0.309 216 I C -0.486 175.677 176.117 0.078 0.000 1.001 216 I CA -0.664 60.675 61.300 0.066 0.000 1.129 216 I CB 1.960 40.006 38.000 0.077 0.000 1.308 216 I HN 0.028 nan 8.210 nan 0.000 0.466 217 S N 3.273 119.011 115.700 0.063 0.000 2.525 217 S HA 0.712 5.187 4.470 0.009 0.000 0.290 217 S C -0.278 174.344 174.600 0.037 0.000 1.152 217 S CA -0.655 57.578 58.200 0.055 0.000 1.072 217 S CB 1.800 65.026 63.200 0.044 0.000 1.027 217 S HN 0.660 nan 8.310 nan 0.000 0.500 218 V N 0.346 120.268 119.914 0.013 0.000 2.962 218 V HA 0.876 5.001 4.120 0.009 0.000 0.313 218 V C 0.028 176.092 176.094 -0.051 0.000 1.099 218 V CA -1.123 61.158 62.300 -0.032 0.000 0.971 218 V CB 1.579 33.346 31.823 -0.094 0.000 1.028 218 V HN 0.865 nan 8.190 nan 0.000 0.430 219 S N 1.215 116.875 115.700 -0.066 0.000 2.617 219 S HA 0.294 4.770 4.470 0.009 0.000 0.269 219 S C 1.373 175.917 174.600 -0.093 0.000 1.292 219 S CA 0.414 58.577 58.200 -0.061 0.000 1.010 219 S CB 1.273 64.444 63.200 -0.048 0.000 0.944 219 S HN 1.478 nan 8.310 nan 0.000 0.536 220 S N 0.811 116.470 115.700 -0.068 0.000 2.383 220 S HA -0.168 4.308 4.470 0.009 0.000 0.229 220 S C 1.535 176.078 174.600 -0.095 0.000 1.030 220 S CA 1.810 59.967 58.200 -0.072 0.000 1.002 220 S CB -0.824 62.351 63.200 -0.041 0.000 0.829 220 S HN 0.807 nan 8.310 nan 0.000 0.467 221 E N 0.992 121.143 120.200 -0.082 0.000 2.106 221 E HA -0.102 4.254 4.350 0.009 0.000 0.192 221 E C 2.370 178.895 176.600 -0.126 0.000 0.984 221 E CA 1.223 57.574 56.400 -0.082 0.000 0.806 221 E CB -0.203 29.464 29.700 -0.055 0.000 0.750 221 E HN 0.642 nan 8.360 nan 0.000 0.458 222 Q N -0.035 119.666 119.800 -0.165 0.000 2.079 222 Q HA -0.084 4.262 4.340 0.009 0.000 0.200 222 Q C 2.243 177.954 176.000 -0.482 0.000 0.974 222 Q CA 1.359 57.014 55.803 -0.248 0.000 0.840 222 Q CB 0.024 28.625 28.738 -0.229 0.000 0.898 222 Q HN 0.184 nan 8.270 nan 0.000 0.430 223 V N 1.240 120.846 119.914 -0.513 0.000 2.515 223 V HA -0.222 3.904 4.120 0.009 0.000 0.250 223 V C 2.176 178.040 176.094 -0.383 0.000 1.058 223 V CA 1.254 63.148 62.300 -0.678 0.000 1.064 223 V CB -0.497 31.090 31.823 -0.393 0.000 0.675 223 V HN 0.338 nan 8.190 nan 0.000 0.461 224 L N -0.283 120.813 121.223 -0.212 0.000 2.079 224 L HA -0.218 4.127 4.340 0.009 0.000 0.210 224 L C 2.589 179.408 176.870 -0.085 0.000 1.081 224 L CA 1.723 56.501 54.840 -0.103 0.000 0.752 224 L CB -0.576 41.442 42.059 -0.069 0.000 0.896 224 L HN 0.314 nan 8.230 nan 0.000 0.433 225 K N -0.886 119.451 120.400 -0.104 0.000 2.211 225 K HA -0.123 4.203 4.320 0.009 0.000 0.203 225 K C 2.041 178.622 176.600 -0.030 0.000 1.050 225 K CA 0.965 57.217 56.287 -0.059 0.000 0.945 225 K CB -0.123 32.341 32.500 -0.059 0.000 0.732 225 K HN 0.097 nan 8.250 nan 0.000 0.451 226 F N 1.686 121.380 119.950 -0.428 0.000 2.134 226 F HA -0.097 4.443 4.527 0.022 0.000 0.299 226 F C 1.959 177.496 175.800 -0.437 0.000 1.097 226 F CA 1.134 58.699 58.000 -0.726 0.000 1.264 226 F CB -0.495 37.707 39.000 -1.330 0.000 1.001 226 F HN -0.074 nan 8.300 nan 0.000 0.479 227 R N 0.114 120.608 120.500 -0.009 0.000 2.339 227 R HA -0.065 4.280 4.340 0.009 0.000 0.199 227 R C 1.542 177.906 176.300 0.106 0.000 1.018 227 R CA 0.476 56.682 56.100 0.177 0.000 1.036 227 R CB -0.224 30.170 30.300 0.157 0.000 0.899 227 R HN 0.276 nan 8.270 nan 0.000 0.473 228 K N 0.226 120.645 120.400 0.031 0.000 2.393 228 K HA 0.140 4.465 4.320 0.009 0.000 0.193 228 K C 0.375 176.972 176.600 -0.005 0.000 1.026 228 K CA 0.027 56.318 56.287 0.007 0.000 1.064 228 K CB 0.354 32.839 32.500 -0.024 0.000 0.833 228 K HN 0.080 nan 8.250 nan 0.000 0.521 229 L N 1.191 122.417 121.223 0.005 0.000 2.476 229 L HA 0.057 4.402 4.340 0.009 0.000 0.255 229 L C 0.047 176.903 176.870 -0.024 0.000 1.218 229 L CA 0.008 54.843 54.840 -0.008 0.000 0.819 229 L CB 0.344 42.430 42.059 0.046 0.000 1.119 229 L HN 0.120 nan 8.230 nan 0.000 0.485 230 N N -0.542 118.139 118.700 -0.031 0.000 2.269 230 N HA 0.274 5.019 4.740 0.009 0.000 0.304 230 N C -0.090 175.423 175.510 0.005 0.000 1.072 230 N CA -0.702 52.334 53.050 -0.023 0.000 0.802 230 N CB 1.764 40.267 38.487 0.025 0.000 1.348 230 N HN 0.347 nan 8.380 nan 0.000 0.484 231 F N 0.706 120.697 119.950 0.068 0.000 2.187 231 F HA -0.046 4.465 4.527 -0.027 0.000 0.295 231 F C 1.708 177.517 175.800 0.014 0.000 1.091 231 F CA 0.383 58.410 58.000 0.044 0.000 1.308 231 F CB -0.260 38.769 39.000 0.048 0.000 1.030 231 F HN 0.511 nan 8.300 nan 0.000 0.487 232 N N 0.866 119.697 118.700 0.218 0.000 2.371 232 N HA 0.127 4.872 4.740 0.009 0.000 0.243 232 N C 0.400 175.951 175.510 0.068 0.000 1.287 232 N CA 0.455 53.572 53.050 0.112 0.000 0.911 232 N CB 0.577 39.117 38.487 0.088 0.000 1.142 232 N HN 0.122 nan 8.380 nan 0.000 0.451 233 G N -0.835 107.989 108.800 0.040 0.000 2.502 233 G HA2 0.177 4.142 3.960 0.009 0.000 0.305 233 G HA3 0.177 4.142 3.960 0.009 0.000 0.305 233 G C -0.522 174.388 174.900 0.016 0.000 1.190 233 G CA -0.630 44.483 45.100 0.022 0.000 0.933 233 G HN 0.771 nan 8.290 nan 0.000 0.503 234 E N -0.678 119.527 120.200 0.008 0.000 2.452 234 E HA 0.339 4.695 4.350 0.009 0.000 0.261 234 E C 1.340 177.942 176.600 0.004 0.000 0.987 234 E CA 0.998 57.401 56.400 0.004 0.000 0.926 234 E CB 0.060 29.758 29.700 -0.002 0.000 0.934 234 E HN 1.093 nan 8.360 nan 0.000 0.452 235 G N 3.416 112.218 108.800 0.004 0.000 2.195 235 G HA2 -0.269 3.697 3.960 0.009 0.000 0.246 235 G HA3 -0.269 3.697 3.960 0.009 0.000 0.246 235 G C -0.051 174.851 174.900 0.004 0.000 0.984 235 G CA 0.374 45.475 45.100 0.003 0.000 0.633 235 G HN 0.591 nan 8.290 nan 0.000 0.525 236 E N 0.602 120.807 120.200 0.009 0.000 2.243 236 E HA 0.506 4.861 4.350 0.009 0.000 0.260 236 E C -2.570 174.040 176.600 0.017 0.000 0.985 236 E CA -2.231 54.174 56.400 0.009 0.000 0.858 236 E CB 1.025 30.732 29.700 0.011 0.000 1.210 236 E HN 0.059 nan 8.360 nan 0.000 0.411 237 P HA -0.075 nan 4.420 nan 0.000 0.262 237 P C -0.815 176.510 177.300 0.041 0.000 1.182 237 P CA 0.386 63.500 63.100 0.024 0.000 0.761 237 P CB 0.326 32.037 31.700 0.019 0.000 0.795 238 E N 3.207 123.432 120.200 0.042 0.000 2.351 238 E HA 0.008 4.364 4.350 0.009 0.000 0.266 238 E C -0.604 176.045 176.600 0.081 0.000 1.031 238 E CA 0.009 56.442 56.400 0.055 0.000 0.911 238 E CB 0.239 29.963 29.700 0.042 0.000 0.986 238 E HN 0.377 nan 8.360 nan 0.000 0.446 239 E N 5.072 125.342 120.200 0.116 0.000 2.220 239 E HA 0.225 4.580 4.350 0.009 0.000 0.256 239 E C -0.568 176.131 176.600 0.165 0.000 0.881 239 E CA -0.541 55.967 56.400 0.181 0.000 0.766 239 E CB 1.367 31.227 29.700 0.267 0.000 1.187 239 E HN 0.513 nan 8.360 nan 0.000 0.419 240 L N 3.040 124.331 121.223 0.114 0.000 2.490 240 L HA 0.142 4.487 4.340 0.009 0.000 0.274 240 L C 0.635 177.409 176.870 -0.160 0.000 1.201 240 L CA 0.262 55.117 54.840 0.026 0.000 0.869 240 L CB 0.250 42.352 42.059 0.070 0.000 1.123 240 L HN 0.538 nan 8.230 nan 0.000 0.484 241 M N 6.076 125.445 119.600 -0.386 0.000 2.557 241 M HA 0.338 4.823 4.480 0.009 0.000 0.328 241 M C -0.792 175.338 176.300 -0.282 0.000 1.423 241 M CA -0.326 54.377 55.300 -0.994 0.000 1.418 241 M CB -0.081 32.146 32.600 -0.621 0.000 1.381 241 M HN 0.461 nan 8.290 nan 0.000 0.467 242 V N 1.022 120.804 119.914 -0.220 0.000 3.114 242 V HA 0.562 4.688 4.120 0.009 0.000 0.308 242 V C -0.464 175.652 176.094 0.036 0.000 1.168 242 V CA -0.947 61.368 62.300 0.026 0.000 1.015 242 V CB 1.956 33.907 31.823 0.213 0.000 1.050 242 V HN 0.752 nan 8.190 nan 0.000 0.433 243 D N 2.302 122.744 120.400 0.070 0.000 2.699 243 D HA -0.150 4.495 4.640 0.009 0.000 0.239 243 D C 0.224 176.363 176.300 -0.268 0.000 1.136 243 D CA 1.349 55.431 54.000 0.137 0.000 0.668 243 D CB -0.872 39.997 40.800 0.116 0.000 1.060 243 D HN 1.067 nan 8.370 nan 0.000 0.429 244 N N 0.357 118.824 118.700 -0.387 0.000 2.802 244 N HA 0.063 4.808 4.740 0.009 0.000 0.288 244 N C -0.055 175.084 175.510 -0.619 0.000 1.268 244 N CA -0.552 51.879 53.050 -1.033 0.000 1.035 244 N CB -0.405 37.637 38.487 -0.741 0.000 1.353 244 N HN 0.435 nan 8.380 nan 0.000 0.522 245 W N -0.492 120.621 121.300 -0.310 0.000 2.761 245 W HA 0.552 5.217 4.660 0.008 0.000 0.340 245 W C -0.467 176.138 176.519 0.142 0.000 1.072 245 W CA -1.095 56.222 57.345 -0.046 0.000 1.215 245 W CB 0.745 30.206 29.460 0.001 0.000 1.420 245 W HN -0.134 nan 8.180 nan 0.000 0.519 246 R N 3.913 124.620 120.500 0.345 0.000 2.368 246 R HA 0.418 4.763 4.340 0.009 0.000 0.302 246 R C -2.148 174.303 176.300 0.252 0.000 1.002 246 R CA -1.530 54.674 56.100 0.174 0.000 0.929 246 R CB 1.576 32.005 30.300 0.216 0.000 1.073 246 R HN 0.189 nan 8.270 nan 0.000 0.464 247 P HA 0.076 nan 4.420 nan 0.000 0.274 247 P C -0.930 176.422 177.300 0.086 0.000 1.246 247 P CA -0.308 62.926 63.100 0.224 0.000 0.795 247 P CB 0.755 32.523 31.700 0.113 0.000 1.006 248 A N 2.356 125.212 122.820 0.059 0.000 2.531 248 A HA 0.095 4.420 4.320 0.009 0.000 0.236 248 A C 0.517 178.083 177.584 -0.031 0.000 1.062 248 A CA 0.254 52.276 52.037 -0.025 0.000 0.760 248 A CB -0.415 18.562 19.000 -0.038 0.000 0.995 248 A HN 0.461 nan 8.150 nan 0.000 0.501 249 Q N 0.834 120.604 119.800 -0.050 0.000 2.241 249 Q HA 0.478 4.823 4.340 0.009 0.000 0.262 249 Q C -2.521 173.454 176.000 -0.042 0.000 1.014 249 Q CA -2.075 53.708 55.803 -0.033 0.000 0.885 249 Q CB 0.283 29.016 28.738 -0.009 0.000 1.311 249 Q HN 0.478 nan 8.270 nan 0.000 0.461 250 P HA -0.009 nan 4.420 nan 0.000 0.268 250 P C 0.473 177.756 177.300 -0.029 0.000 1.204 250 P CA -0.100 62.982 63.100 -0.030 0.000 0.768 250 P CB 0.499 32.187 31.700 -0.020 0.000 0.842 251 L N 3.884 125.079 121.223 -0.046 0.000 2.156 251 L HA -0.064 4.281 4.340 0.009 0.000 0.208 251 L C 1.025 177.892 176.870 -0.006 0.000 1.095 251 L CA 1.514 56.325 54.840 -0.048 0.000 0.770 251 L CB -0.824 41.189 42.059 -0.077 0.000 0.914 251 L HN 0.416 nan 8.230 nan 0.000 0.439 252 K N -0.870 119.527 120.400 -0.005 0.000 1.987 252 K HA -0.399 3.927 4.320 0.009 0.000 0.206 252 K C 0.547 177.156 176.600 0.015 0.000 1.587 252 K CA 1.685 57.977 56.287 0.008 0.000 0.589 252 K CB -1.273 31.238 32.500 0.019 0.000 0.682 252 K HN 0.389 nan 8.250 nan 0.000 0.876 253 N N 1.887 120.602 118.700 0.025 0.000 3.210 253 N HA 0.007 4.752 4.740 0.009 0.000 0.314 253 N C -0.842 174.696 175.510 0.046 0.000 1.291 253 N CA 0.034 53.102 53.050 0.030 0.000 1.202 253 N CB 0.076 38.581 38.487 0.030 0.000 1.475 253 N HN 0.138 nan 8.380 nan 0.000 0.554 254 R N 0.512 121.041 120.500 0.047 0.000 2.795 254 R HA 0.277 4.622 4.340 0.009 0.000 0.275 254 R C -1.125 175.209 176.300 0.057 0.000 0.981 254 R CA -0.720 55.424 56.100 0.074 0.000 0.917 254 R CB 2.193 32.563 30.300 0.117 0.000 1.202 254 R HN 0.258 nan 8.270 nan 0.000 0.469 255 Q N 2.535 122.384 119.800 0.081 0.000 2.340 255 Q HA 0.434 4.780 4.340 0.009 0.000 0.268 255 Q C -1.127 174.938 176.000 0.107 0.000 1.031 255 Q CA -0.635 55.208 55.803 0.066 0.000 0.804 255 Q CB 1.610 30.383 28.738 0.058 0.000 1.286 255 Q HN 0.547 nan 8.270 nan 0.000 0.448 256 I N 3.811 124.426 120.570 0.076 0.000 2.342 256 I HA 0.289 4.464 4.170 0.009 0.000 0.291 256 I C -0.225 175.984 176.117 0.153 0.000 1.010 256 I CA -0.359 61.020 61.300 0.130 0.000 1.308 256 I CB 1.112 39.119 38.000 0.012 0.000 1.400 256 I HN 0.432 nan 8.210 nan 0.000 0.488 257 K N 5.075 125.604 120.400 0.215 0.000 2.156 257 K HA 0.795 5.121 4.320 0.009 0.000 0.254 257 K C -0.706 176.024 176.600 0.216 0.000 0.950 257 K CA -0.688 55.695 56.287 0.160 0.000 0.849 257 K CB 2.192 34.759 32.500 0.111 0.000 1.100 257 K HN 0.663 nan 8.250 nan 0.000 0.434 258 A N 0.650 123.517 122.820 0.077 0.000 2.350 258 A HA 0.316 4.641 4.320 0.009 0.000 0.324 258 A C 0.580 178.024 177.584 -0.233 0.000 1.118 258 A CA -0.666 51.308 52.037 -0.105 0.000 0.783 258 A CB 1.111 19.901 19.000 -0.350 0.000 1.236 258 A HN 0.770 nan 8.150 nan 0.000 0.457 259 S N 0.527 115.996 115.700 -0.386 0.000 2.593 259 S HA 0.314 4.789 4.470 0.009 0.000 0.217 259 S C 0.139 174.781 174.600 0.070 0.000 0.966 259 S CA 0.269 58.258 58.200 -0.351 0.000 0.914 259 S CB -0.732 61.879 63.200 -0.981 0.000 0.776 259 S HN 1.161 nan 8.310 nan 0.000 0.523 260 F N 0.683 120.604 119.950 -0.047 0.000 2.620 260 F HA 0.883 5.416 4.527 0.009 0.000 0.320 260 F C -0.700 175.026 175.800 -0.124 0.000 1.069 260 F CA -1.514 56.447 58.000 -0.065 0.000 0.953 260 F CB 1.236 40.119 39.000 -0.194 0.000 1.322 260 F HN 0.072 nan 8.300 nan 0.000 0.479 261 K N 0.000 120.193 120.400 -0.345 0.000 2.780 261 K HA 0.000 4.325 4.320 0.009 0.000 0.191 261 K CA 0.000 56.007 56.287 -0.466 0.000 0.838 261 K CB 0.000 31.930 32.500 -0.950 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543