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 3df2_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 Q N 2.670 122.475 119.800 0.008 0.000 2.377 2 Q HA 0.521 4.861 4.340 0.000 0.000 0.193 2 Q C 0.212 176.209 176.000 -0.004 0.000 0.986 2 Q CA 1.438 57.245 55.803 0.006 0.000 0.851 2 Q CB -0.099 28.642 28.738 0.005 0.000 0.986 2 Q HN 1.604 nan 8.270 nan 0.000 0.559 3 V N -0.371 119.534 119.914 -0.015 0.000 3.676 3 V HA -0.235 3.885 4.120 0.000 0.000 0.524 3 V C -0.792 175.282 176.094 -0.033 0.000 0.682 3 V CA -0.310 61.971 62.300 -0.032 0.000 2.082 3 V CB -0.892 30.906 31.823 -0.042 0.000 2.492 3 V HN 0.206 nan 8.190 nan 0.000 0.515 4 I N 5.788 126.333 120.570 -0.042 0.000 2.331 4 I HA 0.601 4.771 4.170 0.000 0.000 0.292 4 I C 0.760 176.848 176.117 -0.048 0.000 0.998 4 I CA -0.308 60.970 61.300 -0.035 0.000 1.267 4 I CB 1.231 39.213 38.000 -0.030 0.000 1.386 4 I HN 0.776 nan 8.210 nan 0.000 0.476 5 L N 6.078 127.277 121.223 -0.040 0.000 2.492 5 L HA 0.018 4.358 4.340 0.000 0.000 0.280 5 L C 0.671 177.514 176.870 -0.045 0.000 1.240 5 L CA 0.081 54.892 54.840 -0.049 0.000 0.831 5 L CB 0.050 42.090 42.059 -0.033 0.000 1.100 5 L HN 0.521 nan 8.230 nan 0.000 0.505 6 L N -0.177 121.015 121.223 -0.052 0.000 3.360 6 L HA 0.330 4.670 4.340 0.000 0.000 0.303 6 L C -0.131 176.717 176.870 -0.036 0.000 1.218 6 L CA 0.603 55.416 54.840 -0.045 0.000 1.059 6 L CB 0.241 42.264 42.059 -0.061 0.000 1.468 6 L HN 0.715 nan 8.230 nan 0.000 0.614 7 D N -2.242 118.137 120.400 -0.035 0.000 4.846 7 D HA 0.113 4.753 4.640 0.000 0.000 0.335 7 D C 0.702 176.995 176.300 -0.012 0.000 1.773 7 D CA -0.230 53.756 54.000 -0.024 0.000 0.986 7 D CB 0.504 41.284 40.800 -0.033 0.000 1.526 7 D HN -0.242 nan 8.370 nan 0.000 0.688 8 K N 0.258 120.655 120.400 -0.005 0.000 1.992 8 K HA 0.201 4.521 4.320 0.000 0.000 0.225 8 K C -0.226 176.385 176.600 0.019 0.000 1.020 8 K CA 1.404 57.698 56.287 0.013 0.000 1.042 8 K CB -0.432 32.083 32.500 0.026 0.000 0.772 8 K HN 0.305 nan 8.250 nan 0.000 0.444 9 V N 0.443 120.380 119.914 0.039 0.000 3.480 9 V HA -0.219 3.901 4.120 0.000 0.000 0.494 9 V C 0.834 176.968 176.094 0.068 0.000 0.682 9 V CA 0.224 62.559 62.300 0.057 0.000 2.039 9 V CB -1.768 30.059 31.823 0.006 0.000 2.474 9 V HN 0.751 nan 8.190 nan 0.000 0.505 10 A N 4.551 127.430 122.820 0.098 0.000 3.104 10 A HA -0.153 4.167 4.320 0.000 0.000 0.180 10 A C 1.179 178.801 177.584 0.064 0.000 0.863 10 A CA 1.985 54.069 52.037 0.080 0.000 1.125 10 A CB -0.496 18.558 19.000 0.090 0.000 0.775 10 A HN 1.161 nan 8.150 nan 0.000 0.552 11 N N 0.354 119.095 118.700 0.068 0.000 2.585 11 N HA 0.262 5.002 4.740 0.000 0.000 0.213 11 N C -0.352 175.190 175.510 0.054 0.000 1.385 11 N CA 0.989 54.071 53.050 0.054 0.000 0.871 11 N CB -0.600 37.916 38.487 0.050 0.000 1.154 11 N HN 0.541 nan 8.380 nan 0.000 0.474 12 L N -4.537 116.717 121.223 0.052 0.000 2.346 12 L HA 0.530 4.870 4.340 0.000 0.000 0.260 12 L C -0.567 176.317 176.870 0.023 0.000 1.382 12 L CA -0.935 53.928 54.840 0.038 0.000 0.807 12 L CB 0.319 42.407 42.059 0.048 0.000 0.957 12 L HN -0.111 nan 8.230 nan 0.000 0.524 13 G N -0.607 108.205 108.800 0.020 0.000 2.571 13 G HA2 0.670 4.630 3.960 0.000 0.000 0.304 13 G HA3 0.670 4.630 3.960 0.000 0.000 0.304 13 G C -0.227 174.678 174.900 0.009 0.000 1.314 13 G CA -0.419 44.687 45.100 0.011 0.000 0.975 13 G HN 0.267 nan 8.290 nan 0.000 0.485 14 S N 0.902 116.604 115.700 0.004 0.000 2.775 14 S HA 0.087 4.557 4.470 0.000 0.000 0.227 14 S C 0.717 175.320 174.600 0.004 0.000 0.845 14 S CA -0.264 57.940 58.200 0.006 0.000 1.407 14 S CB 0.102 63.306 63.200 0.008 0.000 1.259 14 S HN 0.933 nan 8.310 nan 0.000 0.612 15 L N 1.250 122.472 121.223 -0.001 0.000 4.491 15 L HA -0.203 4.137 4.340 0.000 0.000 0.433 15 L C 0.358 177.229 176.870 0.002 0.000 1.135 15 L CA 1.906 56.745 54.840 -0.002 0.000 0.971 15 L CB -1.690 40.370 42.059 0.003 0.000 1.949 15 L HN 0.742 nan 8.230 nan 0.000 0.953 16 G N 0.156 108.957 108.800 0.002 0.000 2.936 16 G HA2 0.376 4.336 3.960 0.000 0.000 0.227 16 G HA3 0.376 4.336 3.960 0.000 0.000 0.227 16 G C -1.208 173.700 174.900 0.014 0.000 3.708 16 G CA 0.032 45.138 45.100 0.010 0.000 0.519 16 G HN 0.365 nan 8.290 nan 0.000 0.369 17 D N 0.016 120.419 120.400 0.005 0.000 2.706 17 D HA 0.390 5.030 4.640 0.000 0.000 0.225 17 D C -0.504 175.798 176.300 0.003 0.000 1.241 17 D CA -0.438 53.568 54.000 0.009 0.000 0.784 17 D CB 1.704 42.509 40.800 0.009 0.000 1.521 17 D HN 0.259 nan 8.370 nan 0.000 0.461 18 Q N 2.261 122.066 119.800 0.008 0.000 2.322 18 Q HA 0.595 4.935 4.340 0.000 0.000 0.256 18 Q C -1.417 174.587 176.000 0.008 0.000 0.960 18 Q CA -0.554 55.252 55.803 0.005 0.000 0.934 18 Q CB 1.089 29.833 28.738 0.011 0.000 1.200 18 Q HN 0.358 nan 8.270 nan 0.000 0.435 19 V N 4.256 124.173 119.914 0.006 0.000 2.686 19 V HA 0.225 4.345 4.120 0.000 0.000 0.306 19 V C -0.107 175.998 176.094 0.019 0.000 1.065 19 V CA -1.193 61.116 62.300 0.014 0.000 0.894 19 V CB 1.851 33.684 31.823 0.017 0.000 1.004 19 V HN 0.798 nan 8.190 nan 0.000 0.424 20 N N 2.528 121.243 118.700 0.025 0.000 2.447 20 N HA 0.214 4.954 4.740 0.000 0.000 0.263 20 N C -0.730 174.809 175.510 0.049 0.000 1.226 20 N CA 0.661 53.729 53.050 0.031 0.000 0.906 20 N CB 1.389 39.892 38.487 0.028 0.000 1.060 20 N HN 0.569 nan 8.380 nan 0.000 0.468 21 V N 3.111 123.060 119.914 0.058 0.000 3.167 21 V HA 0.449 4.569 4.120 0.000 0.000 0.310 21 V C -1.031 175.123 176.094 0.101 0.000 1.207 21 V CA -0.891 61.471 62.300 0.104 0.000 1.059 21 V CB 2.119 34.013 31.823 0.118 0.000 1.079 21 V HN 0.549 nan 8.190 nan 0.000 0.446 22 K N 1.789 122.274 120.400 0.142 0.000 2.143 22 K HA 0.550 4.870 4.320 0.000 0.000 0.272 22 K C 0.777 177.449 176.600 0.121 0.000 1.001 22 K CA 0.186 56.535 56.287 0.102 0.000 0.915 22 K CB 1.350 33.892 32.500 0.070 0.000 1.047 22 K HN 0.799 nan 8.250 nan 0.000 0.458 23 A N 2.342 125.208 122.820 0.077 0.000 2.131 23 A HA -0.095 4.225 4.320 0.000 0.000 0.220 23 A C 1.792 179.429 177.584 0.089 0.000 1.158 23 A CA 1.945 54.024 52.037 0.070 0.000 0.665 23 A CB -0.663 18.362 19.000 0.042 0.000 0.795 23 A HN 0.799 nan 8.150 nan 0.000 0.460 24 G N -2.898 105.955 108.800 0.088 0.000 2.744 24 G HA2 -0.033 3.927 3.960 0.000 0.000 0.211 24 G HA3 -0.033 3.927 3.960 0.000 0.000 0.211 24 G C 1.246 176.236 174.900 0.150 0.000 1.143 24 G CA 0.835 45.981 45.100 0.078 0.000 0.788 24 G HN 0.482 nan 8.290 nan 0.000 0.534 25 Y N 0.873 121.200 120.300 0.045 0.000 2.500 25 Y HA 0.572 5.122 4.550 0.000 0.000 0.284 25 Y C 1.673 177.638 175.900 0.107 0.000 1.118 25 Y CA -0.642 57.507 58.100 0.081 0.000 1.241 25 Y CB -0.154 38.348 38.460 0.069 0.000 1.171 25 Y HN 0.188 nan 8.280 nan 0.000 0.540 26 A N 0.189 123.133 122.820 0.206 0.000 2.271 26 A HA 0.505 4.825 4.320 0.000 0.000 0.288 26 A C 0.700 178.335 177.584 0.084 0.000 1.094 26 A CA -0.229 51.858 52.037 0.084 0.000 0.828 26 A CB 0.365 19.388 19.000 0.038 0.000 1.091 26 A HN 0.359 nan 8.150 nan 0.000 0.493 27 R N -0.482 120.043 120.500 0.041 0.000 4.018 27 R HA -0.208 4.132 4.340 0.000 0.000 0.353 27 R C 0.325 176.664 176.300 0.065 0.000 1.214 27 R CA 1.930 58.052 56.100 0.036 0.000 1.059 27 R CB -2.031 28.286 30.300 0.029 0.000 1.512 27 R HN 0.933 nan 8.270 nan 0.000 0.566 28 N N -2.857 115.913 118.700 0.115 0.000 2.200 28 N HA 0.158 4.898 4.740 0.000 0.000 0.233 28 N C 0.566 176.247 175.510 0.286 0.000 1.236 28 N CA 0.538 53.687 53.050 0.166 0.000 0.845 28 N CB 0.630 39.218 38.487 0.168 0.000 1.257 28 N HN 0.088 nan 8.380 nan 0.000 0.472 29 F N 0.140 120.142 119.950 0.086 0.000 1.752 29 F HA 0.293 4.820 4.527 0.000 0.000 0.241 29 F C 0.829 176.613 175.800 -0.026 0.000 1.241 29 F CA -0.175 57.872 58.000 0.079 0.000 1.308 29 F CB -0.328 38.804 39.000 0.220 0.000 1.944 29 F HN -0.270 nan 8.300 nan 0.000 0.212 30 L N 0.808 122.024 121.223 -0.012 0.000 2.211 30 L HA -0.223 4.117 4.340 0.000 0.000 0.216 30 L C 1.385 178.117 176.870 -0.230 0.000 1.092 30 L CA 1.638 56.311 54.840 -0.280 0.000 0.767 30 L CB -0.809 41.007 42.059 -0.405 0.000 0.894 30 L HN 0.205 nan 8.230 nan 0.000 0.437 31 V N -1.901 117.925 119.914 -0.147 0.000 4.232 31 V HA 0.118 4.238 4.120 0.000 0.000 0.187 31 V C -1.765 174.248 176.094 -0.135 0.000 1.113 31 V CA -0.428 61.797 62.300 -0.125 0.000 1.463 31 V CB -1.303 30.477 31.823 -0.072 0.000 1.877 31 V HN 0.010 nan 8.190 nan 0.000 0.437 32 P HA -0.128 nan 4.420 nan 0.000 0.090 32 P C -0.026 177.198 177.300 -0.126 0.000 0.629 32 P CA 1.533 64.588 63.100 -0.075 0.000 1.141 32 P CB -0.406 31.278 31.700 -0.027 0.000 1.625 33 Q N 0.272 119.982 119.800 -0.151 0.000 1.634 33 Q HA 0.097 4.437 4.340 0.000 0.000 0.127 33 Q C 0.545 176.442 176.000 -0.172 0.000 0.720 33 Q CA 0.517 56.208 55.803 -0.187 0.000 0.581 33 Q CB -0.544 27.990 28.738 -0.340 0.000 0.998 33 Q HN 0.402 nan 8.270 nan 0.000 0.338 34 G N 1.758 110.465 108.800 -0.155 0.000 2.623 34 G HA2 -0.197 3.763 3.960 0.000 0.000 0.281 34 G HA3 -0.197 3.763 3.960 0.000 0.000 0.281 34 G C -0.023 174.790 174.900 -0.144 0.000 1.087 34 G CA 0.454 45.478 45.100 -0.127 0.000 1.244 34 G HN 0.044 nan 8.290 nan 0.000 0.544 35 K N -1.146 119.156 120.400 -0.164 0.000 2.608 35 K HA 0.589 4.909 4.320 0.000 0.000 0.209 35 K C 0.488 177.005 176.600 -0.139 0.000 1.369 35 K CA 0.702 56.892 56.287 -0.161 0.000 1.029 35 K CB 1.280 33.642 32.500 -0.230 0.000 1.139 35 K HN 1.654 nan 8.250 nan 0.000 0.623 36 A N 0.131 122.874 122.820 -0.127 0.000 2.515 36 A HA 0.614 4.934 4.320 0.000 0.000 0.292 36 A C -1.832 175.693 177.584 -0.098 0.000 1.065 36 A CA -0.515 51.456 52.037 -0.110 0.000 0.641 36 A CB 1.584 20.509 19.000 -0.124 0.000 1.306 36 A HN -0.072 nan 8.150 nan 0.000 0.441 37 V N 1.063 120.923 119.914 -0.089 0.000 2.655 37 V HA 0.643 4.763 4.120 0.000 0.000 0.301 37 V C -2.921 173.128 176.094 -0.076 0.000 1.082 37 V CA -1.855 60.391 62.300 -0.090 0.000 0.899 37 V CB 2.170 33.924 31.823 -0.115 0.000 1.014 37 V HN 0.744 nan 8.190 nan 0.000 0.429 38 P HA 0.093 nan 4.420 nan 0.000 0.267 38 P C -0.155 177.114 177.300 -0.051 0.000 1.195 38 P CA 0.342 63.412 63.100 -0.050 0.000 0.773 38 P CB 0.529 32.203 31.700 -0.045 0.000 0.837 39 A N 2.151 124.951 122.820 -0.034 0.000 3.046 39 A HA 0.072 4.392 4.320 0.000 0.000 0.259 39 A C 1.355 178.920 177.584 -0.033 0.000 1.843 39 A CA 0.433 52.454 52.037 -0.026 0.000 1.451 39 A CB -1.538 17.456 19.000 -0.010 0.000 1.025 39 A HN 0.594 nan 8.150 nan 0.000 0.625 40 T N -2.460 112.063 114.554 -0.053 0.000 3.308 40 T HA 0.040 4.390 4.350 0.000 0.000 0.255 40 T C 1.160 175.814 174.700 -0.077 0.000 1.162 40 T CA 0.796 62.855 62.100 -0.068 0.000 1.031 40 T CB -0.523 68.293 68.868 -0.087 0.000 0.973 40 T HN 0.588 nan 8.240 nan 0.000 0.544 41 K N 0.525 120.902 120.400 -0.039 0.000 6.581 41 K HA -0.262 4.058 4.320 0.000 0.000 0.456 41 K C 1.267 177.866 176.600 -0.000 0.000 0.402 41 K CA 2.452 58.735 56.287 -0.007 0.000 1.893 41 K CB -1.431 31.043 32.500 -0.044 0.000 0.843 41 K HN 0.538 nan 8.250 nan 0.000 0.751 42 K N 0.674 121.003 120.400 -0.118 0.000 2.589 42 K HA -0.047 4.273 4.320 0.000 0.000 0.195 42 K C 0.315 176.931 176.600 0.026 0.000 1.040 42 K CA 1.294 57.514 56.287 -0.111 0.000 0.950 42 K CB -0.172 32.225 32.500 -0.171 0.000 0.781 42 K HN 0.400 nan 8.250 nan 0.000 0.486 43 N N 0.009 118.698 118.700 -0.019 0.000 2.160 43 N HA 0.149 4.889 4.740 0.000 0.000 0.226 43 N C 0.983 176.539 175.510 0.076 0.000 1.256 43 N CA 0.149 53.114 53.050 -0.142 0.000 0.890 43 N CB 0.513 38.823 38.487 -0.296 0.000 1.116 43 N HN 0.209 nan 8.380 nan 0.000 0.517 44 I N -0.811 119.857 120.570 0.163 0.000 3.626 44 I HA 0.207 4.377 4.170 0.000 0.000 0.256 44 I C 1.651 177.892 176.117 0.206 0.000 1.105 44 I CA -0.255 61.145 61.300 0.165 0.000 1.656 44 I CB 0.112 38.169 38.000 0.094 0.000 1.672 44 I HN -0.211 nan 8.210 nan 0.000 0.421 45 E N 0.599 120.934 120.200 0.225 0.000 2.478 45 E HA 0.025 4.375 4.350 0.000 0.000 0.198 45 E C 1.098 177.871 176.600 0.289 0.000 1.046 45 E CA 0.926 57.466 56.400 0.233 0.000 0.870 45 E CB 0.199 30.052 29.700 0.255 0.000 0.818 45 E HN 0.503 nan 8.360 nan 0.000 0.527 46 F N -1.901 118.110 119.950 0.101 0.000 2.746 46 F HA 0.214 4.741 4.527 0.000 0.000 0.320 46 F C 0.702 176.622 175.800 0.201 0.000 1.097 46 F CA -0.323 57.747 58.000 0.116 0.000 1.195 46 F CB 0.814 39.881 39.000 0.111 0.000 1.056 46 F HN -0.037 nan 8.300 nan 0.000 0.562 47 F N 0.306 120.338 119.950 0.136 0.000 2.856 47 F HA 0.076 4.603 4.527 0.000 0.000 0.338 47 F C 2.167 177.988 175.800 0.035 0.000 1.100 47 F CA -0.169 57.875 58.000 0.073 0.000 1.150 47 F CB 0.230 39.271 39.000 0.068 0.000 1.101 47 F HN -0.141 nan 8.300 nan 0.000 0.548 48 E N 1.110 121.381 120.200 0.118 0.000 2.049 48 E HA -0.276 4.074 4.350 0.000 0.000 0.198 48 E C 2.027 178.613 176.600 -0.024 0.000 1.007 48 E CA 1.775 58.205 56.400 0.050 0.000 0.809 48 E CB -1.026 28.689 29.700 0.026 0.000 0.749 48 E HN 0.344 nan 8.360 nan 0.000 0.450 49 A N 1.602 124.373 122.820 -0.082 0.000 1.865 49 A HA -0.188 4.132 4.320 0.000 0.000 0.217 49 A C 2.369 179.856 177.584 -0.162 0.000 1.191 49 A CA 2.195 54.164 52.037 -0.114 0.000 0.623 49 A CB -0.526 18.395 19.000 -0.132 0.000 0.826 49 A HN 0.191 nan 8.150 nan 0.000 0.444 50 R N -0.075 120.238 120.500 -0.313 0.000 2.096 50 R HA -0.072 4.268 4.340 0.000 0.000 0.240 50 R C 1.523 177.718 176.300 -0.175 0.000 1.139 50 R CA 1.637 57.477 56.100 -0.435 0.000 0.952 50 R CB -0.475 29.060 30.300 -1.276 0.000 0.854 50 R HN 0.559 nan 8.270 nan 0.000 0.436 51 R N -0.053 120.419 120.500 -0.046 0.000 3.298 51 R HA 0.339 4.679 4.340 0.000 0.000 0.249 51 R C -0.278 176.033 176.300 0.017 0.000 1.563 51 R CA 0.570 56.709 56.100 0.064 0.000 1.378 51 R CB 0.420 30.815 30.300 0.159 0.000 1.250 51 R HN 0.117 nan 8.270 nan 0.000 0.580 52 A N 0.691 123.497 122.820 -0.023 0.000 3.124 52 A HA 0.119 4.439 4.320 0.000 0.000 0.204 52 A C -0.310 177.249 177.584 -0.041 0.000 1.231 52 A CA -0.509 51.514 52.037 -0.024 0.000 1.295 52 A CB 0.274 19.262 19.000 -0.020 0.000 1.221 52 A HN 0.127 nan 8.150 nan 0.000 0.744 53 E N 0.347 120.520 120.200 -0.044 0.000 2.609 53 E HA 0.342 4.692 4.350 0.000 0.000 0.208 53 E C 0.853 177.432 176.600 -0.035 0.000 1.013 53 E CA 0.288 56.659 56.400 -0.049 0.000 1.093 53 E CB 0.233 29.895 29.700 -0.064 0.000 1.129 53 E HN 0.803 nan 8.360 nan 0.000 0.450 54 L N -3.559 117.646 121.223 -0.029 0.000 3.327 54 L HA 0.509 4.849 4.340 0.000 0.000 0.299 54 L C 0.883 177.736 176.870 -0.030 0.000 1.201 54 L CA -0.089 54.735 54.840 -0.026 0.000 1.059 54 L CB 0.590 42.637 42.059 -0.019 0.000 1.488 54 L HN -0.151 nan 8.230 nan 0.000 0.609 55 E N 1.358 121.541 120.200 -0.029 0.000 2.870 55 E HA 0.319 4.669 4.350 0.000 0.000 0.185 55 E C 1.954 178.535 176.600 -0.032 0.000 1.084 55 E CA 0.964 57.346 56.400 -0.030 0.000 1.246 55 E CB -0.073 29.613 29.700 -0.024 0.000 1.382 55 E HN 0.304 nan 8.360 nan 0.000 0.492 56 A N 1.767 124.569 122.820 -0.030 0.000 2.225 56 A HA -0.193 4.127 4.320 0.000 0.000 0.215 56 A C 1.754 179.318 177.584 -0.034 0.000 1.164 56 A CA 2.238 54.256 52.037 -0.031 0.000 0.710 56 A CB -0.318 18.663 19.000 -0.032 0.000 0.780 56 A HN 0.264 nan 8.150 nan 0.000 0.473 57 K N -3.257 117.122 120.400 -0.035 0.000 2.665 57 K HA 0.404 4.724 4.320 0.000 0.000 0.197 57 K C 1.255 177.835 176.600 -0.033 0.000 1.463 57 K CA 0.127 56.393 56.287 -0.035 0.000 1.107 57 K CB -0.238 32.239 32.500 -0.038 0.000 1.584 57 K HN 0.088 nan 8.250 nan 0.000 0.558 58 L N 1.964 123.166 121.223 -0.034 0.000 2.140 58 L HA 0.403 4.743 4.340 0.000 0.000 0.201 58 L C 0.415 177.259 176.870 -0.043 0.000 1.191 58 L CA 1.212 56.031 54.840 -0.035 0.000 0.825 58 L CB -0.553 41.487 42.059 -0.032 0.000 0.970 58 L HN 0.266 nan 8.230 nan 0.000 0.477 59 A N 0.227 123.018 122.820 -0.048 0.000 3.052 59 A HA 0.203 4.523 4.320 0.000 0.000 0.285 59 A C 0.632 178.184 177.584 -0.053 0.000 1.928 59 A CA 1.086 53.087 52.037 -0.059 0.000 1.453 59 A CB -1.328 17.638 19.000 -0.056 0.000 0.970 59 A HN 0.722 nan 8.150 nan 0.000 0.603 60 E N -0.630 119.537 120.200 -0.054 0.000 1.249 60 E HA -0.035 4.315 4.350 0.000 0.000 0.209 60 E C 0.096 176.668 176.600 -0.045 0.000 1.023 60 E CA 0.529 56.901 56.400 -0.047 0.000 0.992 60 E CB -0.319 29.358 29.700 -0.039 0.000 4.746 60 E HN 0.660 nan 8.360 nan 0.000 0.661 61 V N 1.692 121.580 119.914 -0.043 0.000 3.686 61 V HA 0.219 4.339 4.120 0.000 0.000 0.299 61 V C -0.726 175.348 176.094 -0.033 0.000 1.607 61 V CA -0.019 62.259 62.300 -0.036 0.000 1.172 61 V CB 0.636 32.441 31.823 -0.030 0.000 0.972 61 V HN 0.298 nan 8.190 nan 0.000 0.442 62 L N 1.503 122.703 121.223 -0.038 0.000 2.921 62 L HA 0.273 4.613 4.340 0.000 0.000 0.299 62 L C 1.036 177.897 176.870 -0.016 0.000 1.120 62 L CA 1.488 56.311 54.840 -0.029 0.000 1.158 62 L CB -1.496 40.539 42.059 -0.040 0.000 1.518 62 L HN 0.206 nan 8.230 nan 0.000 0.433 63 A N 2.242 125.057 122.820 -0.008 0.000 2.684 63 A HA 0.678 4.998 4.320 0.000 0.000 0.288 63 A C 1.954 179.544 177.584 0.010 0.000 1.337 63 A CA 0.218 52.256 52.037 0.001 0.000 0.946 63 A CB -0.260 18.738 19.000 -0.004 0.000 1.093 63 A HN 0.828 nan 8.150 nan 0.000 0.543 64 A N -0.429 122.400 122.820 0.016 0.000 1.958 64 A HA 0.133 4.453 4.320 0.000 0.000 0.221 64 A C 1.689 179.287 177.584 0.022 0.000 1.178 64 A CA 2.351 54.399 52.037 0.018 0.000 0.642 64 A CB -0.166 18.849 19.000 0.025 0.000 0.816 64 A HN 1.803 nan 8.150 nan 0.000 0.453 65 A N -1.832 121.006 122.820 0.031 0.000 2.399 65 A HA 0.067 4.387 4.320 0.000 0.000 0.218 65 A C 0.474 178.080 177.584 0.036 0.000 2.864 65 A CA 0.376 52.430 52.037 0.029 0.000 1.547 65 A CB -1.594 17.421 19.000 0.025 0.000 0.283 65 A HN 0.777 nan 8.150 nan 0.000 0.542 66 N N 0.763 119.496 118.700 0.055 0.000 2.626 66 N HA 0.257 4.997 4.740 0.000 0.000 0.226 66 N C 0.949 176.481 175.510 0.037 0.000 1.376 66 N CA 0.496 53.589 53.050 0.071 0.000 0.894 66 N CB 0.236 38.826 38.487 0.171 0.000 1.218 66 N HN 0.450 nan 8.380 nan 0.000 0.492 67 A N 0.639 123.479 122.820 0.034 0.000 2.275 67 A HA 0.102 4.422 4.320 0.000 0.000 0.212 67 A C 1.904 179.522 177.584 0.057 0.000 1.201 67 A CA -0.331 51.726 52.037 0.034 0.000 0.843 67 A CB 0.056 19.076 19.000 0.032 0.000 0.873 67 A HN 0.251 nan 8.150 nan 0.000 0.492 68 R N 0.253 120.797 120.500 0.072 0.000 2.369 68 R HA 0.080 4.420 4.340 0.000 0.000 0.200 68 R C 1.487 177.856 176.300 0.115 0.000 1.046 68 R CA 0.657 56.854 56.100 0.161 0.000 1.057 68 R CB -0.717 29.734 30.300 0.252 0.000 0.888 68 R HN 0.584 nan 8.270 nan 0.000 0.474 69 A N 1.470 124.314 122.820 0.040 0.000 3.289 69 A HA -0.098 4.222 4.320 0.000 0.000 0.157 69 A C 1.543 179.188 177.584 0.102 0.000 1.293 69 A CA 0.396 52.449 52.037 0.027 0.000 0.896 69 A CB -0.340 18.658 19.000 -0.004 0.000 0.998 69 A HN 0.143 nan 8.150 nan 0.000 0.519 70 E N -0.247 120.009 120.200 0.094 0.000 2.393 70 E HA -0.237 4.113 4.350 0.000 0.000 0.201 70 E C 1.627 178.289 176.600 0.103 0.000 1.025 70 E CA 1.293 57.758 56.400 0.108 0.000 0.856 70 E CB -0.334 29.416 29.700 0.084 0.000 0.771 70 E HN 0.536 nan 8.360 nan 0.000 0.526 71 K N 1.540 122.004 120.400 0.106 0.000 2.169 71 K HA -0.200 4.120 4.320 0.000 0.000 0.213 71 K C 0.994 177.650 176.600 0.094 0.000 1.050 71 K CA 1.109 57.456 56.287 0.100 0.000 0.935 71 K CB -0.436 32.142 32.500 0.129 0.000 0.722 71 K HN 0.229 nan 8.250 nan 0.000 0.468 72 I N 0.815 121.461 120.570 0.127 0.000 2.291 72 I HA 0.115 4.285 4.170 0.000 0.000 0.292 72 I C 0.092 176.255 176.117 0.077 0.000 1.064 72 I CA 0.254 61.609 61.300 0.092 0.000 1.269 72 I CB 0.082 38.148 38.000 0.110 0.000 1.418 72 I HN 0.617 nan 8.210 nan 0.000 0.485 73 N N 4.741 123.471 118.700 0.051 0.000 2.142 73 N HA 0.128 4.868 4.740 0.000 0.000 0.303 73 N C -0.056 175.472 175.510 0.029 0.000 0.961 73 N CA -0.316 52.761 53.050 0.044 0.000 0.683 73 N CB 0.332 38.847 38.487 0.048 0.000 2.023 73 N HN 0.428 nan 8.380 nan 0.000 0.826 74 A N 1.290 124.125 122.820 0.025 0.000 2.786 74 A HA 0.669 4.989 4.320 0.000 0.000 0.346 74 A C -0.703 176.887 177.584 0.010 0.000 1.265 74 A CA -0.449 51.598 52.037 0.017 0.000 0.858 74 A CB -0.164 18.846 19.000 0.016 0.000 1.118 74 A HN 0.255 nan 8.150 nan 0.000 0.482 75 L N -0.548 120.679 121.223 0.006 0.000 2.307 75 L HA 0.642 4.982 4.340 0.000 0.000 0.252 75 L C 0.370 177.238 176.870 -0.003 0.000 1.191 75 L CA -0.742 54.097 54.840 -0.002 0.000 1.206 75 L CB 0.169 42.223 42.059 -0.008 0.000 1.687 75 L HN 0.199 nan 8.230 nan 0.000 0.520 76 E N 0.025 120.219 120.200 -0.009 0.000 2.301 76 E HA 0.273 4.623 4.350 0.000 0.000 0.195 76 E C -1.053 175.543 176.600 -0.006 0.000 1.171 76 E CA 0.046 56.441 56.400 -0.008 0.000 1.142 76 E CB -0.871 28.822 29.700 -0.012 0.000 1.218 76 E HN 0.587 nan 8.360 nan 0.000 0.448 77 T N -1.080 113.473 114.554 -0.003 0.000 0.593 77 T HA -0.150 4.200 4.350 0.000 0.000 0.768 77 T C 0.290 174.989 174.700 -0.002 0.000 0.991 77 T CA 0.161 62.261 62.100 0.001 0.000 4.047 77 T CB -0.648 68.221 68.868 0.002 0.000 2.286 77 T HN 0.117 nan 8.240 nan 0.000 0.395 78 V N 3.264 123.179 119.914 0.002 0.000 2.159 78 V HA 0.182 4.302 4.120 0.000 0.000 0.296 78 V C 1.608 177.707 176.094 0.008 0.000 1.762 78 V CA 0.487 62.787 62.300 -0.000 0.000 1.708 78 V CB -1.151 30.674 31.823 0.004 0.000 1.484 78 V HN 1.050 nan 8.190 nan 0.000 0.512 79 T N -0.307 114.250 114.554 0.004 0.000 2.776 79 T HA 0.610 4.960 4.350 0.000 0.000 0.292 79 T C -0.374 174.329 174.700 0.006 0.000 0.921 79 T CA -0.176 61.929 62.100 0.008 0.000 1.038 79 T CB 0.086 68.956 68.868 0.004 0.000 0.910 79 T HN 0.294 nan 8.240 nan 0.000 0.536 80 I N 3.632 124.211 120.570 0.015 0.000 2.371 80 I HA 0.481 4.651 4.170 0.000 0.000 0.282 80 I C 1.058 177.187 176.117 0.020 0.000 1.031 80 I CA -0.855 60.453 61.300 0.013 0.000 1.180 80 I CB 0.722 38.731 38.000 0.015 0.000 1.336 80 I HN 0.803 nan 8.210 nan 0.000 0.467 81 A N 3.964 126.790 122.820 0.009 0.000 2.339 81 A HA 0.343 4.663 4.320 0.000 0.000 0.272 81 A C 0.935 178.530 177.584 0.018 0.000 1.182 81 A CA 0.350 52.391 52.037 0.008 0.000 0.819 81 A CB 0.325 19.319 19.000 -0.010 0.000 1.115 81 A HN 0.623 nan 8.150 nan 0.000 0.512 82 S N -1.289 114.423 115.700 0.020 0.000 2.967 82 S HA 0.210 4.680 4.470 0.000 0.000 0.236 82 S C -0.569 174.062 174.600 0.051 0.000 0.804 82 S CA 0.139 58.364 58.200 0.041 0.000 1.223 82 S CB -0.467 62.770 63.200 0.062 0.000 1.268 82 S HN 0.823 nan 8.310 nan 0.000 0.573 83 K N 1.576 121.967 120.400 -0.014 0.000 6.236 83 K HA -0.146 4.174 4.320 0.000 0.000 0.607 83 K C -0.237 176.383 176.600 0.034 0.000 1.570 83 K CA 0.964 57.179 56.287 -0.120 0.000 1.551 83 K CB -1.640 30.738 32.500 -0.204 0.000 1.812 83 K HN 0.659 nan 8.250 nan 0.000 0.338 84 A N 2.168 125.004 122.820 0.027 0.000 2.256 84 A HA 0.903 5.223 4.320 0.000 0.000 0.318 84 A C 0.722 178.499 177.584 0.321 0.000 1.103 84 A CA 0.571 52.724 52.037 0.193 0.000 0.860 84 A CB 1.608 20.664 19.000 0.094 0.000 1.182 84 A HN 1.388 nan 8.150 nan 0.000 0.501 85 G N -0.825 108.215 108.800 0.400 0.000 2.337 85 G HA2 0.445 4.405 3.960 0.000 0.000 0.298 85 G HA3 0.445 4.405 3.960 0.000 0.000 0.298 85 G C -1.619 173.398 174.900 0.195 0.000 1.335 85 G CA -0.029 45.331 45.100 0.432 0.000 0.875 85 G HN 1.172 nan 8.290 nan 0.000 0.579 86 D N -0.015 120.455 120.400 0.117 0.000 4.353 86 D HA -0.083 4.557 4.640 0.000 0.000 0.242 86 D C 0.619 176.924 176.300 0.007 0.000 1.063 86 D CA 1.717 55.720 54.000 0.005 0.000 1.224 86 D CB -0.302 40.429 40.800 -0.114 0.000 0.831 86 D HN 1.026 nan 8.370 nan 0.000 0.405 87 E N -0.301 119.910 120.200 0.017 0.000 2.805 87 E HA -0.196 4.154 4.350 0.000 0.000 0.266 87 E C 0.953 177.562 176.600 0.016 0.000 1.092 87 E CA 1.992 58.398 56.400 0.012 0.000 0.781 87 E CB -1.318 28.381 29.700 -0.002 0.000 1.379 87 E HN 1.088 nan 8.360 nan 0.000 0.433 88 G N -1.572 107.247 108.800 0.032 0.000 2.207 88 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 88 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 88 G C 0.298 175.218 174.900 0.033 0.000 1.053 88 G CA 0.323 45.443 45.100 0.034 0.000 0.764 88 G HN 0.130 nan 8.290 nan 0.000 0.495 89 K N -1.432 118.994 120.400 0.044 0.000 1.950 89 K HA 0.920 5.240 4.320 0.000 0.000 0.259 89 K C 0.127 176.782 176.600 0.093 0.000 1.013 89 K CA -0.603 55.705 56.287 0.035 0.000 1.147 89 K CB 0.689 33.180 32.500 -0.015 0.000 2.115 89 K HN 0.216 nan 8.250 nan 0.000 0.877 90 L N -1.093 120.182 121.223 0.087 0.000 2.251 90 L HA 0.388 4.728 4.340 0.000 0.000 0.244 90 L C 0.198 177.198 176.870 0.218 0.000 1.095 90 L CA -0.172 54.795 54.840 0.210 0.000 0.910 90 L CB 1.107 43.245 42.059 0.130 0.000 1.516 90 L HN 0.504 nan 8.230 nan 0.000 0.429 91 F N -1.109 118.844 119.950 0.004 0.000 2.362 91 F HA 0.521 5.048 4.527 0.000 0.000 0.264 91 F C 1.217 177.021 175.800 0.006 0.000 0.905 91 F CA 0.260 58.263 58.000 0.004 0.000 1.142 91 F CB -0.790 38.213 39.000 0.004 0.000 1.250 91 F HN 0.424 nan 8.300 nan 0.000 0.771 92 G N -0.455 108.486 108.800 0.235 0.000 2.531 92 G HA2 0.508 4.468 3.960 0.000 0.000 0.281 92 G HA3 0.508 4.468 3.960 0.000 0.000 0.281 92 G C -0.824 174.130 174.900 0.091 0.000 1.382 92 G CA -0.216 44.959 45.100 0.125 0.000 1.045 92 G HN 0.151 nan 8.290 nan 0.000 0.533 93 S N -1.392 114.349 115.700 0.068 0.000 2.632 93 S HA 0.696 5.166 4.470 0.000 0.000 0.289 93 S C -1.128 173.508 174.600 0.060 0.000 1.115 93 S CA -0.449 57.790 58.200 0.064 0.000 0.889 93 S CB 1.449 64.683 63.200 0.056 0.000 1.116 93 S HN 0.345 nan 8.310 nan 0.000 0.486 94 I N 1.523 122.138 120.570 0.076 0.000 2.582 94 I HA 0.591 4.761 4.170 0.000 0.000 0.292 94 I C 0.794 176.945 176.117 0.057 0.000 1.066 94 I CA -0.238 61.102 61.300 0.066 0.000 1.053 94 I CB 1.177 39.229 38.000 0.086 0.000 1.241 94 I HN 0.877 nan 8.210 nan 0.000 0.421 95 G N 3.484 112.280 108.800 -0.007 0.000 2.861 95 G HA2 0.115 4.075 3.960 0.000 0.000 0.140 95 G HA3 0.115 4.075 3.960 0.000 0.000 0.140 95 G C 0.665 175.510 174.900 -0.092 0.000 1.440 95 G CA 0.881 45.941 45.100 -0.067 0.000 0.907 95 G HN 0.500 nan 8.290 nan 0.000 0.686 96 T N -2.233 112.295 114.554 -0.044 0.000 3.125 96 T HA 0.221 4.571 4.350 0.000 0.000 0.252 96 T C 1.653 176.341 174.700 -0.019 0.000 0.981 96 T CA 0.461 62.543 62.100 -0.030 0.000 1.069 96 T CB 0.120 68.981 68.868 -0.012 0.000 1.091 96 T HN 0.145 nan 8.240 nan 0.000 0.460 97 R N 2.398 122.891 120.500 -0.012 0.000 3.457 97 R HA 0.072 4.412 4.340 0.000 0.000 0.218 97 R C -0.155 176.137 176.300 -0.014 0.000 1.833 97 R CA 1.211 57.305 56.100 -0.009 0.000 1.554 97 R CB -0.573 29.725 30.300 -0.003 0.000 1.143 97 R HN 0.783 nan 8.270 nan 0.000 0.557 98 D N -2.544 117.843 120.400 -0.021 0.000 1.924 98 D HA -0.040 4.600 4.640 0.000 0.000 0.371 98 D C 1.383 177.662 176.300 -0.035 0.000 1.086 98 D CA -0.415 53.571 54.000 -0.023 0.000 0.982 98 D CB -0.077 40.716 40.800 -0.011 0.000 1.872 98 D HN 0.009 nan 8.370 nan 0.000 0.543 99 I N 1.918 122.462 120.570 -0.043 0.000 2.202 99 I HA -0.038 4.132 4.170 0.000 0.000 0.242 99 I C 2.593 178.656 176.117 -0.091 0.000 1.091 99 I CA 1.568 62.833 61.300 -0.058 0.000 1.368 99 I CB -1.399 36.568 38.000 -0.056 0.000 1.058 99 I HN 0.171 nan 8.210 nan 0.000 0.410 100 A N 2.045 124.811 122.820 -0.091 0.000 1.858 100 A HA -0.222 4.098 4.320 0.000 0.000 0.216 100 A C 1.803 179.319 177.584 -0.113 0.000 1.190 100 A CA 2.141 54.099 52.037 -0.132 0.000 0.617 100 A CB -1.074 17.879 19.000 -0.078 0.000 0.827 100 A HN 0.505 nan 8.150 nan 0.000 0.443 101 D N 0.548 120.905 120.400 -0.071 0.000 2.371 101 D HA 0.186 4.826 4.640 0.000 0.000 0.221 101 D C 1.720 177.986 176.300 -0.058 0.000 0.986 101 D CA 0.765 54.731 54.000 -0.057 0.000 0.899 101 D CB -0.168 40.609 40.800 -0.037 0.000 0.902 101 D HN 0.453 nan 8.370 nan 0.000 0.530 102 A N 0.751 123.532 122.820 -0.065 0.000 1.948 102 A HA -0.152 4.168 4.320 0.000 0.000 0.220 102 A C 1.846 179.394 177.584 -0.060 0.000 1.177 102 A CA 1.233 53.235 52.037 -0.057 0.000 0.636 102 A CB -0.760 18.204 19.000 -0.059 0.000 0.815 102 A HN 0.271 nan 8.150 nan 0.000 0.449 103 V N -0.647 119.219 119.914 -0.080 0.000 3.292 103 V HA 0.056 4.176 4.120 0.000 0.000 0.372 103 V C 1.625 177.684 176.094 -0.059 0.000 1.249 103 V CA 0.882 63.138 62.300 -0.075 0.000 1.378 103 V CB -1.723 30.038 31.823 -0.103 0.000 1.245 103 V HN 0.590 nan 8.190 nan 0.000 0.467 104 T N 1.978 116.504 114.554 -0.048 0.000 2.542 104 T HA -0.182 4.168 4.350 0.000 0.000 0.257 104 T C 1.919 176.601 174.700 -0.031 0.000 1.111 104 T CA 2.332 64.410 62.100 -0.037 0.000 1.203 104 T CB -0.203 68.646 68.868 -0.031 0.000 0.866 104 T HN 0.663 nan 8.240 nan 0.000 0.399 105 A N 0.652 123.456 122.820 -0.027 0.000 2.172 105 A HA 0.477 4.797 4.320 0.000 0.000 0.216 105 A C 2.350 179.920 177.584 -0.023 0.000 1.154 105 A CA 1.393 53.417 52.037 -0.022 0.000 0.701 105 A CB -0.969 18.020 19.000 -0.019 0.000 0.789 105 A HN 0.807 nan 8.150 nan 0.000 0.465 106 A N -1.404 121.399 122.820 -0.028 0.000 2.258 106 A HA 0.379 4.699 4.320 0.000 0.000 0.206 106 A C 2.042 179.609 177.584 -0.027 0.000 1.222 106 A CA 1.249 53.269 52.037 -0.028 0.000 0.822 106 A CB -1.195 17.783 19.000 -0.036 0.000 0.804 106 A HN 1.730 nan 8.150 nan 0.000 0.483 107 G N -1.156 107.629 108.800 -0.025 0.000 3.639 107 G HA2 -0.386 3.574 3.960 0.000 0.000 0.224 107 G HA3 -0.386 3.574 3.960 0.000 0.000 0.224 107 G C 0.851 175.735 174.900 -0.027 0.000 1.339 107 G CA 0.805 45.892 45.100 -0.022 0.000 0.933 107 G HN 1.033 nan 8.290 nan 0.000 0.568 108 V N -0.062 119.833 119.914 -0.033 0.000 3.898 108 V HA 0.644 4.764 4.120 0.000 0.000 0.270 108 V C 0.669 176.727 176.094 -0.060 0.000 0.952 108 V CA 1.043 63.319 62.300 -0.041 0.000 0.958 108 V CB 0.778 32.574 31.823 -0.045 0.000 1.230 108 V HN 0.817 nan 8.190 nan 0.000 0.425 109 E N -2.040 118.107 120.200 -0.088 0.000 2.500 109 E HA 0.449 4.799 4.350 0.000 0.000 0.288 109 E C -1.589 174.896 176.600 -0.192 0.000 1.147 109 E CA -0.263 56.063 56.400 -0.123 0.000 0.916 109 E CB 1.774 31.429 29.700 -0.076 0.000 1.181 109 E HN 0.808 nan 8.360 nan 0.000 0.433 110 V N -0.312 119.407 119.914 -0.326 0.000 2.919 110 V HA 0.999 5.119 4.120 0.000 0.000 0.316 110 V C -0.718 175.236 176.094 -0.233 0.000 1.077 110 V CA -0.356 61.578 62.300 -0.610 0.000 0.977 110 V CB 1.809 32.663 31.823 -1.614 0.000 1.039 110 V HN 0.820 nan 8.190 nan 0.000 0.441 111 A N 3.157 126.050 122.820 0.122 0.000 2.269 111 A HA 0.553 4.873 4.320 0.000 0.000 0.302 111 A C 0.901 178.639 177.584 0.257 0.000 1.266 111 A CA -0.130 52.026 52.037 0.199 0.000 0.894 111 A CB 0.587 19.713 19.000 0.209 0.000 1.147 111 A HN 1.273 nan 8.150 nan 0.000 0.537 112 K N 1.423 121.887 120.400 0.106 0.000 2.519 112 K HA -0.065 4.255 4.320 0.000 0.000 0.196 112 K C 0.924 177.579 176.600 0.092 0.000 1.041 112 K CA 2.071 58.412 56.287 0.090 0.000 0.954 112 K CB -0.068 32.449 32.500 0.029 0.000 0.774 112 K HN 0.359 nan 8.250 nan 0.000 0.480 113 S N 0.726 116.482 115.700 0.093 0.000 2.562 113 S HA 0.039 4.509 4.470 0.000 0.000 0.221 113 S C -0.092 174.530 174.600 0.036 0.000 0.975 113 S CA 0.095 58.326 58.200 0.052 0.000 0.918 113 S CB -0.021 63.199 63.200 0.034 0.000 0.772 113 S HN 0.312 nan 8.310 nan 0.000 0.531 114 E N 2.236 122.479 120.200 0.071 0.000 2.267 114 E HA 0.425 4.775 4.350 0.000 0.000 0.241 114 E C -0.592 175.975 176.600 -0.055 0.000 0.950 114 E CA -0.180 56.170 56.400 -0.082 0.000 0.776 114 E CB 1.015 30.518 29.700 -0.327 0.000 1.207 114 E HN 0.251 nan 8.360 nan 0.000 0.436 115 V N -0.253 119.655 119.914 -0.009 0.000 3.253 115 V HA 0.664 4.784 4.120 0.000 0.000 0.300 115 V C -1.077 175.019 176.094 0.004 0.000 1.398 115 V CA -1.463 60.852 62.300 0.025 0.000 1.067 115 V CB 2.100 33.965 31.823 0.070 0.000 1.102 115 V HN 0.339 nan 8.190 nan 0.000 0.455 116 R N 0.780 121.282 120.500 0.002 0.000 2.532 116 R HA 0.918 5.258 4.340 0.000 0.000 0.297 116 R C -1.350 174.943 176.300 -0.012 0.000 0.984 116 R CA -0.475 55.619 56.100 -0.011 0.000 0.884 116 R CB 1.838 32.115 30.300 -0.038 0.000 1.182 116 R HN 0.814 nan 8.270 nan 0.000 0.442 117 L N 3.649 124.870 121.223 -0.003 0.000 2.737 117 L HA 0.329 4.669 4.340 0.000 0.000 0.261 117 L C -1.814 175.071 176.870 0.023 0.000 0.949 117 L CA -1.442 53.409 54.840 0.018 0.000 0.952 117 L CB 2.427 44.496 42.059 0.017 0.000 1.337 117 L HN 0.512 nan 8.230 nan 0.000 0.430 118 P HA -0.055 nan 4.420 nan 0.000 0.205 118 P C -0.165 177.151 177.300 0.027 0.000 1.164 118 P CA 1.322 64.433 63.100 0.017 0.000 0.938 118 P CB 0.256 31.963 31.700 0.012 0.000 0.777 119 N N -2.073 116.650 118.700 0.037 0.000 2.867 119 N HA 0.546 5.286 4.740 0.000 0.000 0.326 119 N C -0.164 175.389 175.510 0.071 0.000 1.355 119 N CA -0.373 52.701 53.050 0.040 0.000 0.830 119 N CB 0.035 38.538 38.487 0.026 0.000 1.152 119 N HN 0.071 nan 8.380 nan 0.000 0.569 120 G N 0.190 109.030 108.800 0.066 0.000 2.782 120 G HA2 0.435 4.395 3.960 0.000 0.000 0.289 120 G HA3 0.435 4.395 3.960 0.000 0.000 0.289 120 G C -0.514 174.426 174.900 0.065 0.000 1.463 120 G CA -0.610 44.552 45.100 0.103 0.000 1.019 120 G HN 0.481 nan 8.290 nan 0.000 0.536 121 V N 2.056 121.989 119.914 0.033 0.000 2.584 121 V HA 0.234 4.354 4.120 0.000 0.000 0.303 121 V C 0.808 176.887 176.094 -0.025 0.000 1.035 121 V CA -0.292 61.961 62.300 -0.079 0.000 1.172 121 V CB -0.320 31.314 31.823 -0.315 0.000 0.896 121 V HN 0.431 nan 8.190 nan 0.000 0.486 122 L N 4.647 125.856 121.223 -0.023 0.000 2.491 122 L HA 0.362 4.702 4.340 0.000 0.000 0.164 122 L C 1.362 178.227 176.870 -0.009 0.000 0.979 122 L CA 0.107 54.943 54.840 -0.006 0.000 1.124 122 L CB -0.382 41.671 42.059 -0.009 0.000 1.685 122 L HN 0.585 nan 8.230 nan 0.000 0.467 123 R N 0.484 120.982 120.500 -0.003 0.000 2.291 123 R HA 0.300 4.640 4.340 0.000 0.000 0.333 123 R C -0.451 175.846 176.300 -0.006 0.000 1.082 123 R CA 0.162 56.264 56.100 0.003 0.000 0.948 123 R CB -0.309 29.994 30.300 0.005 0.000 1.009 123 R HN 0.726 nan 8.270 nan 0.000 0.460 124 T N -0.897 113.650 114.554 -0.010 0.000 2.352 124 T HA 0.254 4.604 4.350 0.000 0.000 0.186 124 T C 0.585 175.282 174.700 -0.006 0.000 0.706 124 T CA -0.113 61.976 62.100 -0.018 0.000 1.355 124 T CB 0.930 69.771 68.868 -0.046 0.000 2.156 124 T HN 0.424 nan 8.240 nan 0.000 0.441 125 T N -0.401 114.142 114.554 -0.018 0.000 4.382 125 T HA 0.231 4.581 4.350 0.000 0.000 0.300 125 T C 0.415 175.108 174.700 -0.012 0.000 0.936 125 T CA 0.484 62.582 62.100 -0.004 0.000 0.660 125 T CB -0.805 68.067 68.868 0.006 0.000 1.055 125 T HN 0.793 nan 8.240 nan 0.000 0.765 126 G N 1.527 110.307 108.800 -0.033 0.000 2.483 126 G HA2 0.444 4.404 3.960 0.000 0.000 0.248 126 G HA3 0.444 4.404 3.960 0.000 0.000 0.248 126 G C -0.209 174.671 174.900 -0.033 0.000 1.248 126 G CA -0.205 44.875 45.100 -0.032 0.000 0.838 126 G HN 0.591 nan 8.290 nan 0.000 0.566 127 E N 0.827 121.024 120.200 -0.006 0.000 2.765 127 E HA -0.130 4.220 4.350 0.000 0.000 0.256 127 E C -0.219 176.402 176.600 0.035 0.000 0.935 127 E CA -0.031 56.383 56.400 0.024 0.000 0.954 127 E CB 0.226 29.941 29.700 0.024 0.000 0.908 127 E HN 0.528 nan 8.360 nan 0.000 0.500 128 H N 3.312 122.386 119.070 0.006 0.000 2.508 128 H HA 0.141 4.697 4.556 0.000 0.000 0.358 128 H C -0.406 174.925 175.328 0.006 0.000 1.212 128 H CA -0.399 55.653 56.048 0.006 0.000 1.356 128 H CB 1.294 31.062 29.762 0.010 0.000 1.525 128 H HN 0.555 nan 8.280 nan 0.000 0.578 129 E N 1.329 121.755 120.200 0.376 0.000 2.598 129 E HA 0.136 4.486 4.350 0.000 0.000 0.233 129 E C 0.518 177.159 176.600 0.069 0.000 1.173 129 E CA -0.144 56.348 56.400 0.153 0.000 1.473 129 E CB -0.014 29.751 29.700 0.107 0.000 1.398 129 E HN 0.295 nan 8.360 nan 0.000 0.431 130 V N -0.603 119.311 119.914 0.001 0.000 3.458 130 V HA -0.034 4.086 4.120 0.000 0.000 0.318 130 V C 0.342 176.458 176.094 0.037 0.000 1.182 130 V CA -0.476 61.789 62.300 -0.058 0.000 1.303 130 V CB -1.987 29.768 31.823 -0.114 0.000 1.073 130 V HN 0.312 nan 8.190 nan 0.000 0.418 131 S N 0.591 116.317 115.700 0.044 0.000 3.298 131 S HA -0.047 4.423 4.470 0.000 0.000 0.389 131 S C -0.445 174.233 174.600 0.130 0.000 1.186 131 S CA -0.108 58.136 58.200 0.072 0.000 1.034 131 S CB -0.520 62.684 63.200 0.007 0.000 0.735 131 S HN 0.575 nan 8.310 nan 0.000 0.510 132 F N 4.507 124.469 119.950 0.019 0.000 2.406 132 F HA 0.228 4.755 4.527 0.000 0.000 0.358 132 F C 0.663 176.497 175.800 0.057 0.000 1.161 132 F CA -0.839 57.175 58.000 0.024 0.000 1.185 132 F CB 0.323 39.330 39.000 0.011 0.000 1.421 132 F HN 0.742 nan 8.300 nan 0.000 0.576 133 Q N 5.890 125.504 119.800 -0.310 0.000 2.314 133 Q HA 0.143 4.483 4.340 0.000 0.000 0.257 133 Q C 0.577 176.264 176.000 -0.521 0.000 0.975 133 Q CA -0.140 55.519 55.803 -0.240 0.000 0.933 133 Q CB 1.794 30.541 28.738 0.016 0.000 1.195 133 Q HN 0.670 nan 8.270 nan 0.000 0.426 134 V N 4.265 123.906 119.914 -0.455 0.000 2.490 134 V HA -0.088 4.032 4.120 0.000 0.000 0.250 134 V C -0.082 175.832 176.094 -0.300 0.000 1.061 134 V CA 1.876 63.924 62.300 -0.421 0.000 1.064 134 V CB -0.365 31.344 31.823 -0.190 0.000 0.670 134 V HN 0.951 nan 8.190 nan 0.000 0.461 135 H N -2.778 116.193 119.070 -0.165 0.000 3.046 135 H HA 0.327 4.883 4.556 0.000 0.000 0.363 135 H C 1.035 176.310 175.328 -0.090 0.000 1.203 135 H CA -0.120 55.861 56.048 -0.111 0.000 1.169 135 H CB 1.979 31.683 29.762 -0.097 0.000 1.851 135 H HN -0.036 nan 8.280 nan 0.000 0.546 136 S N 1.220 117.007 115.700 0.144 0.000 2.393 136 S HA -0.318 4.152 4.470 0.000 0.000 0.235 136 S C 1.827 176.427 174.600 0.000 0.000 1.061 136 S CA 2.217 60.459 58.200 0.070 0.000 1.129 136 S CB -0.163 63.066 63.200 0.048 0.000 1.011 136 S HN 0.693 nan 8.310 nan 0.000 0.436 137 E N 1.426 121.573 120.200 -0.087 0.000 2.000 137 E HA -0.123 4.227 4.350 0.000 0.000 0.199 137 E C 0.733 177.071 176.600 -0.437 0.000 1.011 137 E CA 1.457 57.732 56.400 -0.208 0.000 0.836 137 E CB -0.536 29.052 29.700 -0.187 0.000 0.778 137 E HN 0.369 nan 8.360 nan 0.000 0.462 138 V N 1.204 120.926 119.914 -0.320 0.000 2.370 138 V HA 0.299 4.419 4.120 0.000 0.000 0.257 138 V C 0.259 176.195 176.094 -0.263 0.000 1.064 138 V CA -0.512 61.559 62.300 -0.383 0.000 0.975 138 V CB -1.299 30.417 31.823 -0.179 0.000 1.067 138 V HN 0.223 nan 8.190 nan 0.000 0.485 139 F N 3.440 123.376 119.950 -0.024 0.000 2.390 139 F HA 1.055 5.582 4.527 0.000 0.000 0.314 139 F C 0.578 176.361 175.800 -0.028 0.000 1.012 139 F CA -1.191 56.781 58.000 -0.046 0.000 1.122 139 F CB -0.136 38.845 39.000 -0.032 0.000 1.829 139 F HN 0.742 nan 8.300 nan 0.000 0.557 140 A N -0.579 122.466 122.820 0.375 0.000 4.812 140 A HA 0.800 5.120 4.320 0.000 0.000 0.246 140 A C -1.785 175.872 177.584 0.121 0.000 0.986 140 A CA -0.949 51.224 52.037 0.226 0.000 0.616 140 A CB 0.639 19.745 19.000 0.178 0.000 1.826 140 A HN 0.703 nan 8.150 nan 0.000 0.887 141 K N -1.002 119.466 120.400 0.112 0.000 2.542 141 K HA 0.724 5.044 4.320 0.000 0.000 0.259 141 K C -1.533 175.121 176.600 0.089 0.000 0.932 141 K CA -0.441 55.888 56.287 0.071 0.000 0.820 141 K CB 2.162 34.690 32.500 0.046 0.000 1.345 141 K HN 0.767 nan 8.250 nan 0.000 0.432 142 V N 2.609 122.567 119.914 0.072 0.000 2.932 142 V HA 0.559 4.679 4.120 0.000 0.000 0.307 142 V C -0.437 175.690 176.094 0.054 0.000 1.147 142 V CA -0.904 61.435 62.300 0.064 0.000 0.951 142 V CB 1.824 33.691 31.823 0.072 0.000 1.031 142 V HN 0.869 nan 8.190 nan 0.000 0.426 143 I N 1.438 122.037 120.570 0.048 0.000 3.573 143 I HA 0.976 5.146 4.170 0.000 0.000 0.285 143 I C -1.151 175.008 176.117 0.070 0.000 1.203 143 I CA -1.035 60.303 61.300 0.064 0.000 1.033 143 I CB 2.330 40.358 38.000 0.046 0.000 1.348 143 I HN 0.365 nan 8.210 nan 0.000 0.525 144 V N 1.372 121.338 119.914 0.088 0.000 2.924 144 V HA 0.354 4.474 4.120 0.000 0.000 0.300 144 V C -1.612 174.519 176.094 0.062 0.000 1.227 144 V CA -0.571 61.780 62.300 0.086 0.000 0.954 144 V CB 2.156 34.075 31.823 0.161 0.000 1.055 144 V HN 0.870 nan 8.190 nan 0.000 0.429 145 N N 2.168 120.893 118.700 0.041 0.000 2.664 145 N HA 0.370 5.110 4.740 0.000 0.000 0.257 145 N C -0.683 174.841 175.510 0.023 0.000 1.108 145 N CA -0.419 52.647 53.050 0.027 0.000 0.822 145 N CB 1.953 40.450 38.487 0.017 0.000 1.199 145 N HN 0.386 nan 8.380 nan 0.000 0.529 146 V N 2.620 122.551 119.914 0.028 0.000 2.459 146 V HA -0.019 4.101 4.120 0.000 0.000 0.255 146 V C 0.922 177.025 176.094 0.015 0.000 1.015 146 V CA 0.051 62.367 62.300 0.026 0.000 1.163 146 V CB -1.231 30.613 31.823 0.034 0.000 1.109 146 V HN 0.330 nan 8.190 nan 0.000 0.473 147 V N 3.459 123.376 119.914 0.006 0.000 3.698 147 V HA 0.725 4.845 4.120 0.000 0.000 0.280 147 V C 0.662 176.748 176.094 -0.013 0.000 0.995 147 V CA -0.361 61.937 62.300 -0.003 0.000 1.000 147 V CB 0.865 32.683 31.823 -0.008 0.000 1.248 147 V HN 0.778 nan 8.190 nan 0.000 0.429 148 A N -0.081 122.726 122.820 -0.023 0.000 2.355 148 A HA 0.624 4.944 4.320 0.000 0.000 0.317 148 A C -0.024 177.528 177.584 -0.054 0.000 1.094 148 A CA -0.656 51.356 52.037 -0.042 0.000 0.764 148 A CB 0.663 19.644 19.000 -0.031 0.000 1.230 148 A HN 0.967 nan 8.150 nan 0.000 0.448 149 E N 0.000 120.149 120.200 -0.085 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 149 E CB 0.000 29.631 29.700 -0.115 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440