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 2q2m_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENDECAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLVcQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.841 54.840 0.002 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 I N -0.633 119.938 120.570 0.002 0.000 3.108 2 I HA 0.709 4.879 4.170 -0.000 0.000 0.312 2 I C 1.045 177.165 176.117 0.004 0.000 1.095 2 I CA 0.077 61.378 61.300 0.001 0.000 1.000 2 I CB 1.785 39.784 38.000 -0.001 0.000 1.229 2 I HN 0.835 nan 8.210 nan 0.000 0.454 3 V N -0.736 119.179 119.914 0.002 0.000 2.626 3 V HA -0.014 4.106 4.120 -0.000 0.000 0.252 3 V C 2.238 178.335 176.094 0.006 0.000 1.067 3 V CA 2.757 65.058 62.300 0.002 0.000 1.081 3 V CB -1.707 30.114 31.823 -0.002 0.000 0.686 3 V HN 1.714 nan 8.190 nan 0.000 0.468 4 T N -0.887 113.670 114.554 0.005 0.000 3.118 4 T HA 0.017 4.367 4.350 -0.000 0.000 0.260 4 T C 1.716 176.422 174.700 0.010 0.000 1.139 4 T CA 1.256 63.361 62.100 0.007 0.000 1.085 4 T CB -0.372 68.498 68.868 0.004 0.000 0.934 4 T HN 0.623 nan 8.240 nan 0.000 0.518 5 Q N 0.971 120.778 119.800 0.010 0.000 2.282 5 Q HA 0.155 4.494 4.340 -0.000 0.000 0.206 5 Q C 0.771 176.786 176.000 0.024 0.000 0.878 5 Q CA 0.102 55.912 55.803 0.012 0.000 0.944 5 Q CB 0.726 29.467 28.738 0.005 0.000 1.100 5 Q HN 0.671 nan 8.270 nan 0.000 0.509 6 T N -2.472 112.098 114.554 0.027 0.000 2.936 6 T HA 0.518 4.867 4.350 -0.000 0.000 0.282 6 T C -0.060 174.663 174.700 0.038 0.000 1.003 6 T CA -0.884 61.239 62.100 0.039 0.000 1.005 6 T CB 1.604 70.494 68.868 0.037 0.000 1.097 6 T HN 0.034 nan 8.240 nan 0.000 0.532 7 M N 1.516 121.143 119.600 0.046 0.000 2.233 7 M HA 0.328 4.808 4.480 -0.000 0.000 0.350 7 M C -0.061 176.263 176.300 0.041 0.000 1.176 7 M CA -0.321 55.002 55.300 0.039 0.000 1.150 7 M CB 0.561 33.180 32.600 0.030 0.000 1.530 7 M HN 0.714 nan 8.290 nan 0.000 0.459 8 K N 2.492 122.915 120.400 0.038 0.000 2.159 8 K HA 0.459 4.779 4.320 -0.000 0.000 0.266 8 K C 0.375 177.008 176.600 0.055 0.000 0.975 8 K CA 0.447 56.758 56.287 0.039 0.000 0.865 8 K CB 1.066 33.585 32.500 0.032 0.000 1.087 8 K HN 0.934 nan 8.250 nan 0.000 0.446 9 G N 2.913 111.749 108.800 0.059 0.000 2.160 9 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 9 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 9 G C -0.246 174.730 174.900 0.126 0.000 1.008 9 G CA 0.282 45.429 45.100 0.078 0.000 0.724 9 G HN 0.527 nan 8.290 nan 0.000 0.514 10 L N 0.879 122.182 121.223 0.133 0.000 2.455 10 L HA 0.582 4.921 4.340 -0.000 0.000 0.272 10 L C 0.049 177.042 176.870 0.205 0.000 1.174 10 L CA -0.267 54.699 54.840 0.210 0.000 0.869 10 L CB 1.078 43.243 42.059 0.177 0.000 1.130 10 L HN 0.168 nan 8.230 nan 0.000 0.474 11 D N 4.403 124.955 120.400 0.253 0.000 2.477 11 D HA 0.073 4.713 4.640 -0.000 0.000 0.239 11 D C 1.094 177.448 176.300 0.091 0.000 1.102 11 D CA -0.376 53.673 54.000 0.081 0.000 0.901 11 D CB 0.469 41.216 40.800 -0.089 0.000 1.026 11 D HN 0.581 nan 8.370 nan 0.000 0.515 12 I N 2.961 123.609 120.570 0.130 0.000 2.300 12 I HA -0.301 3.869 4.170 -0.000 0.000 0.252 12 I C 1.832 177.973 176.117 0.041 0.000 1.119 12 I CA 1.648 63.013 61.300 0.109 0.000 1.384 12 I CB 0.114 38.202 38.000 0.145 0.000 1.062 12 I HN 0.443 nan 8.210 nan 0.000 0.426 13 Q N 0.296 120.099 119.800 0.006 0.000 2.226 13 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 13 Q C 2.086 178.062 176.000 -0.041 0.000 0.975 13 Q CA 1.336 57.127 55.803 -0.021 0.000 0.866 13 Q CB -0.408 28.310 28.738 -0.034 0.000 0.915 13 Q HN 0.582 nan 8.270 nan 0.000 0.440 14 K N 0.667 121.001 120.400 -0.109 0.000 2.418 14 K HA -0.007 4.312 4.320 -0.000 0.000 0.195 14 K C 1.834 178.507 176.600 0.120 0.000 1.035 14 K CA 0.618 56.809 56.287 -0.159 0.000 1.003 14 K CB 0.227 32.307 32.500 -0.699 0.000 0.793 14 K HN 0.130 nan 8.250 nan 0.000 0.494 15 V N -2.025 118.026 119.914 0.227 0.000 3.623 15 V HA 0.249 4.368 4.120 -0.000 0.000 0.271 15 V C 0.829 177.155 176.094 0.386 0.000 1.248 15 V CA -0.339 62.206 62.300 0.407 0.000 1.156 15 V CB -0.736 31.213 31.823 0.211 0.000 0.870 15 V HN 0.057 nan 8.190 nan 0.000 0.453 16 A N 0.698 123.623 122.820 0.175 0.000 2.520 16 A HA 0.558 4.878 4.320 -0.000 0.000 0.235 16 A C 1.020 178.658 177.584 0.090 0.000 1.065 16 A CA 1.067 53.170 52.037 0.110 0.000 0.764 16 A CB -0.841 18.178 19.000 0.031 0.000 1.002 16 A HN 2.168 nan 8.150 nan 0.000 0.502 17 G N -0.565 108.265 108.800 0.050 0.000 2.373 17 G HA2 0.382 4.341 3.960 -0.000 0.000 0.634 17 G HA3 0.382 4.341 3.960 -0.000 0.000 0.634 17 G C 0.018 174.859 174.900 -0.098 0.000 1.267 17 G CA 0.269 45.329 45.100 -0.067 0.000 1.008 17 G HN 2.234 nan 8.290 nan 0.000 0.497 18 T N -1.566 112.841 114.554 -0.245 0.000 2.910 18 T HA 0.658 5.008 4.350 -0.000 0.000 0.293 18 T C -0.502 173.903 174.700 -0.491 0.000 1.015 18 T CA 0.449 62.389 62.100 -0.266 0.000 1.094 18 T CB 0.773 69.473 68.868 -0.279 0.000 0.968 18 T HN 0.956 nan 8.240 nan 0.000 0.521 19 W N 1.287 122.426 121.300 -0.267 0.000 3.083 19 W HA 0.603 5.263 4.660 -0.000 0.000 0.333 19 W C -1.676 174.634 176.519 -0.348 0.000 1.217 19 W CA -1.049 56.183 57.345 -0.189 0.000 1.170 19 W CB 1.627 31.052 29.460 -0.059 0.000 1.437 19 W HN 0.603 nan 8.180 nan 0.000 0.557 20 Y N 0.710 121.196 120.300 0.310 0.000 2.425 20 Y HA 0.454 5.004 4.550 -0.001 0.000 0.344 20 Y C 0.227 176.250 175.900 0.205 0.000 0.969 20 Y CA -1.134 57.079 58.100 0.188 0.000 1.052 20 Y CB 2.193 40.722 38.460 0.114 0.000 1.215 20 Y HN 0.096 nan 8.280 nan 0.000 0.451 21 S N 3.622 119.512 115.700 0.317 0.000 2.422 21 S HA 0.088 4.558 4.470 -0.000 0.000 0.283 21 S C 0.679 175.455 174.600 0.294 0.000 1.163 21 S CA -0.444 57.919 58.200 0.272 0.000 1.054 21 S CB 0.509 63.882 63.200 0.289 0.000 0.967 21 S HN 0.649 nan 8.310 nan 0.000 0.499 22 L N 4.015 125.376 121.223 0.231 0.000 2.298 22 L HA 0.516 4.855 4.340 -0.000 0.000 0.209 22 L C 0.613 177.601 176.870 0.196 0.000 1.084 22 L CA 0.984 55.951 54.840 0.212 0.000 0.816 22 L CB -0.272 41.842 42.059 0.092 0.000 0.967 22 L HN 0.692 nan 8.230 nan 0.000 0.460 23 A N -0.895 121.936 122.820 0.018 0.000 2.604 23 A HA 0.732 5.052 4.320 -0.000 0.000 0.295 23 A C -1.144 176.376 177.584 -0.107 0.000 1.067 23 A CA -0.546 51.431 52.037 -0.100 0.000 0.683 23 A CB 1.218 20.090 19.000 -0.213 0.000 1.281 23 A HN 0.060 nan 8.150 nan 0.000 0.407 24 M N 0.273 119.920 119.600 0.079 0.000 2.631 24 M HA 0.805 5.285 4.480 -0.000 0.000 0.288 24 M C -0.361 176.082 176.300 0.238 0.000 1.260 24 M CA -0.575 54.837 55.300 0.186 0.000 0.842 24 M CB 2.586 35.289 32.600 0.171 0.000 1.743 24 M HN 1.348 nan 8.290 nan 0.000 0.461 25 A N 0.978 123.918 122.820 0.201 0.000 2.604 25 A HA 0.991 5.311 4.320 -0.000 0.000 0.295 25 A C -1.941 175.657 177.584 0.024 0.000 1.067 25 A CA -0.496 51.586 52.037 0.075 0.000 0.683 25 A CB 1.698 20.684 19.000 -0.023 0.000 1.281 25 A HN 1.087 nan 8.150 nan 0.000 0.407 26 A N -0.098 122.725 122.820 0.005 0.000 2.587 26 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 26 A C 0.721 178.315 177.584 0.016 0.000 1.087 26 A CA 0.286 52.327 52.037 0.007 0.000 0.692 26 A CB 0.826 19.840 19.000 0.023 0.000 1.291 26 A HN 2.069 nan 8.150 nan 0.000 0.407 27 S N -0.511 115.204 115.700 0.025 0.000 2.522 27 S HA 0.119 4.588 4.470 -0.000 0.000 0.227 27 S C 0.092 174.801 174.600 0.182 0.000 0.986 27 S CA 1.334 59.575 58.200 0.067 0.000 0.929 27 S CB -0.282 62.944 63.200 0.043 0.000 0.769 27 S HN 0.735 nan 8.310 nan 0.000 0.529 28 D N -0.950 119.513 120.400 0.105 0.000 2.855 28 D HA 0.498 5.138 4.640 -0.000 0.000 0.241 28 D C 0.538 176.864 176.300 0.043 0.000 1.277 28 D CA -0.645 53.395 54.000 0.067 0.000 0.918 28 D CB 0.954 41.772 40.800 0.029 0.000 1.462 28 D HN -0.111 nan 8.370 nan 0.000 0.559 29 I N 2.141 122.728 120.570 0.028 0.000 2.185 29 I HA -0.293 3.876 4.170 -0.000 0.000 0.246 29 I C 2.443 178.569 176.117 0.015 0.000 1.088 29 I CA 1.838 63.151 61.300 0.021 0.000 1.347 29 I CB -0.622 37.379 38.000 0.002 0.000 1.041 29 I HN 0.583 nan 8.210 nan 0.000 0.415 30 S N 0.271 115.974 115.700 0.005 0.000 2.419 30 S HA -0.145 4.324 4.470 -0.000 0.000 0.235 30 S C 1.985 176.595 174.600 0.016 0.000 1.019 30 S CA 0.956 59.161 58.200 0.008 0.000 0.982 30 S CB -1.039 62.162 63.200 0.003 0.000 0.789 30 S HN 0.489 nan 8.310 nan 0.000 0.490 31 L N -0.139 121.095 121.223 0.019 0.000 2.265 31 L HA 0.121 4.461 4.340 -0.000 0.000 0.215 31 L C 1.397 178.280 176.870 0.023 0.000 1.117 31 L CA 1.042 55.894 54.840 0.020 0.000 0.782 31 L CB -0.288 41.783 42.059 0.021 0.000 0.914 31 L HN 0.368 nan 8.230 nan 0.000 0.441 32 L N -2.132 119.108 121.223 0.028 0.000 3.439 32 L HA 0.135 4.474 4.340 -0.000 0.000 0.313 32 L C 0.988 177.882 176.870 0.041 0.000 1.292 32 L CA -0.310 54.552 54.840 0.037 0.000 1.020 32 L CB 0.394 42.480 42.059 0.045 0.000 1.424 32 L HN -0.021 nan 8.230 nan 0.000 0.612 33 D N 2.186 122.604 120.400 0.031 0.000 2.127 33 D HA -0.057 4.583 4.640 -0.000 0.000 0.206 33 D C 0.839 177.156 176.300 0.028 0.000 0.989 33 D CA 1.450 55.465 54.000 0.026 0.000 0.877 33 D CB 0.386 41.197 40.800 0.018 0.000 1.042 33 D HN 0.279 nan 8.370 nan 0.000 0.455 34 A N -0.282 122.554 122.820 0.027 0.000 2.318 34 A HA 0.306 4.626 4.320 -0.000 0.000 0.324 34 A C 0.845 178.449 177.584 0.035 0.000 1.170 34 A CA -0.389 51.659 52.037 0.019 0.000 0.810 34 A CB 1.410 20.416 19.000 0.011 0.000 1.198 34 A HN 0.286 nan 8.150 nan 0.000 0.484 35 Q N 1.182 120.992 119.800 0.016 0.000 2.303 35 Q HA -0.383 3.957 4.340 -0.000 0.000 0.221 35 Q C 1.962 178.045 176.000 0.139 0.000 1.081 35 Q CA 2.808 58.645 55.803 0.056 0.000 0.985 35 Q CB -0.794 27.865 28.738 -0.131 0.000 1.093 35 Q HN 1.077 nan 8.270 nan 0.000 0.464 36 S N 0.195 115.976 115.700 0.135 0.000 2.528 36 S HA 0.108 4.578 4.470 -0.000 0.000 0.244 36 S C 0.816 175.469 174.600 0.087 0.000 0.982 36 S CA 0.182 58.464 58.200 0.137 0.000 0.953 36 S CB -0.357 62.912 63.200 0.116 0.000 0.754 36 S HN 0.490 nan 8.310 nan 0.000 0.529 37 A N 3.527 126.388 122.820 0.068 0.000 2.567 37 A HA 0.313 4.633 4.320 -0.000 0.000 0.240 37 A C -0.204 177.401 177.584 0.036 0.000 1.053 37 A CA -0.930 51.133 52.037 0.044 0.000 0.755 37 A CB 0.122 19.143 19.000 0.035 0.000 0.978 37 A HN 0.370 nan 8.150 nan 0.000 0.507 38 P HA -0.099 nan 4.420 nan 0.000 0.221 38 P C 0.835 178.143 177.300 0.013 0.000 1.150 38 P CA 1.106 64.220 63.100 0.024 0.000 0.800 38 P CB 0.149 31.864 31.700 0.024 0.000 0.787 39 L N -1.287 119.940 121.223 0.007 0.000 2.640 39 L HA 0.233 4.572 4.340 -0.000 0.000 0.230 39 L C 1.584 178.434 176.870 -0.034 0.000 1.123 39 L CA -0.253 54.586 54.840 -0.001 0.000 0.900 39 L CB -0.098 41.966 42.059 0.009 0.000 1.146 39 L HN -0.179 nan 8.230 nan 0.000 0.484 40 R N 1.961 122.430 120.500 -0.051 0.000 2.891 40 R HA 0.286 4.626 4.340 -0.000 0.000 0.248 40 R C -0.837 175.278 176.300 -0.309 0.000 1.439 40 R CA -0.143 55.879 56.100 -0.130 0.000 1.288 40 R CB 0.042 30.312 30.300 -0.050 0.000 1.212 40 R HN 0.057 nan 8.270 nan 0.000 0.605 41 V N 0.277 119.980 119.914 -0.352 0.000 2.864 41 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 41 V C -1.189 174.589 176.094 -0.527 0.000 1.073 41 V CA -1.222 60.836 62.300 -0.402 0.000 0.956 41 V CB 1.573 33.332 31.823 -0.108 0.000 1.023 41 V HN 0.314 nan 8.190 nan 0.000 0.435 42 Y N 1.451 121.779 120.300 0.047 0.000 2.328 42 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 42 Y C 0.274 176.201 175.900 0.045 0.000 0.966 42 Y CA -1.064 57.051 58.100 0.024 0.000 1.136 42 Y CB 1.651 40.084 38.460 -0.044 0.000 1.170 42 Y HN 0.532 nan 8.280 nan 0.000 0.470 43 V N 3.643 123.669 119.914 0.187 0.000 2.521 43 V HA 0.031 4.150 4.120 -0.000 0.000 0.286 43 V C 0.829 176.982 176.094 0.098 0.000 1.034 43 V CA 0.133 62.503 62.300 0.116 0.000 1.045 43 V CB 1.369 33.250 31.823 0.096 0.000 0.974 43 V HN 0.971 nan 8.190 nan 0.000 0.480 44 E N 3.046 123.274 120.200 0.047 0.000 2.364 44 E HA 0.209 4.559 4.350 -0.000 0.000 0.203 44 E C 0.492 177.082 176.600 -0.018 0.000 0.888 44 E CA 0.143 56.536 56.400 -0.013 0.000 0.989 44 E CB 0.775 30.471 29.700 -0.006 0.000 0.985 44 E HN 0.815 nan 8.360 nan 0.000 0.499 45 E N 0.050 120.265 120.200 0.025 0.000 2.375 45 E HA 0.320 4.670 4.350 -0.000 0.000 0.280 45 E C -1.749 174.877 176.600 0.044 0.000 0.972 45 E CA -0.442 55.989 56.400 0.052 0.000 0.782 45 E CB 1.566 31.265 29.700 -0.002 0.000 1.229 45 E HN 0.014 nan 8.360 nan 0.000 0.439 46 L N 3.754 125.038 121.223 0.102 0.000 2.333 46 L HA 0.520 4.860 4.340 -0.000 0.000 0.280 46 L C -0.673 176.201 176.870 0.006 0.000 1.004 46 L CA -0.871 53.970 54.840 0.003 0.000 0.820 46 L CB 1.396 43.443 42.059 -0.019 0.000 1.247 46 L HN 0.282 nan 8.230 nan 0.000 0.416 47 K N 3.398 123.771 120.400 -0.044 0.000 2.530 47 K HA 0.449 4.769 4.320 -0.000 0.000 0.230 47 K C -2.822 173.746 176.600 -0.055 0.000 1.002 47 K CA -1.864 54.402 56.287 -0.035 0.000 1.014 47 K CB 1.622 34.103 32.500 -0.031 0.000 1.286 47 K HN 0.157 nan 8.250 nan 0.000 0.480 48 P HA 0.033 nan 4.420 nan 0.000 0.272 48 P C 0.033 177.318 177.300 -0.025 0.000 1.223 48 P CA 0.078 63.147 63.100 -0.052 0.000 0.784 48 P CB 0.636 32.317 31.700 -0.032 0.000 0.923 49 T N -0.988 113.559 114.554 -0.013 0.000 2.943 49 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 49 T C -2.077 172.628 174.700 0.009 0.000 1.015 49 T CA -2.253 59.846 62.100 -0.002 0.000 1.042 49 T CB 0.956 69.826 68.868 0.004 0.000 1.055 49 T HN 0.091 nan 8.240 nan 0.000 0.500 50 P HA -0.045 nan 4.420 nan 0.000 0.223 50 P C 1.097 178.407 177.300 0.015 0.000 1.144 50 P CA 0.699 63.804 63.100 0.008 0.000 0.783 50 P CB 0.095 31.797 31.700 0.003 0.000 0.771 51 E N -1.483 118.729 120.200 0.020 0.000 2.481 51 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 51 E C 1.621 178.249 176.600 0.046 0.000 1.047 51 E CA 0.885 57.302 56.400 0.028 0.000 0.867 51 E CB -0.777 28.939 29.700 0.026 0.000 0.858 51 E HN 0.244 nan 8.360 nan 0.000 0.513 52 G N 1.509 110.344 108.800 0.058 0.000 2.157 52 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.239 52 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.239 52 G C -0.142 174.866 174.900 0.180 0.000 0.982 52 G CA 0.175 45.337 45.100 0.103 0.000 0.650 52 G HN 0.227 nan 8.290 nan 0.000 0.527 53 D N -0.617 119.856 120.400 0.122 0.000 2.423 53 D HA 0.627 5.266 4.640 -0.000 0.000 0.255 53 D C 0.107 176.412 176.300 0.010 0.000 1.174 53 D CA -0.198 53.887 54.000 0.142 0.000 1.008 53 D CB 1.703 42.554 40.800 0.084 0.000 1.101 53 D HN 0.238 nan 8.370 nan 0.000 0.516 54 L N 0.636 121.800 121.223 -0.098 0.000 2.372 54 L HA 0.256 4.596 4.340 -0.000 0.000 0.274 54 L C -0.497 176.266 176.870 -0.177 0.000 0.988 54 L CA -0.412 54.270 54.840 -0.263 0.000 0.833 54 L CB 1.536 43.195 42.059 -0.666 0.000 1.236 54 L HN 0.257 nan 8.230 nan 0.000 0.410 55 E N 5.204 125.326 120.200 -0.129 0.000 2.200 55 E HA 0.483 4.833 4.350 -0.000 0.000 0.283 55 E C -1.236 175.295 176.600 -0.115 0.000 1.015 55 E CA -0.445 55.899 56.400 -0.093 0.000 0.819 55 E CB 0.904 30.569 29.700 -0.058 0.000 1.081 55 E HN 0.647 nan 8.360 nan 0.000 0.397 56 I N 5.208 125.713 120.570 -0.108 0.000 2.418 56 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 56 I C -1.006 175.072 176.117 -0.065 0.000 1.008 56 I CA -0.977 60.253 61.300 -0.117 0.000 1.104 56 I CB 1.246 39.149 38.000 -0.163 0.000 1.264 56 I HN 0.392 nan 8.210 nan 0.000 0.438 57 L N 7.620 128.816 121.223 -0.045 0.000 2.275 57 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 57 L C -0.381 176.487 176.870 -0.004 0.000 1.046 57 L CA 0.104 54.931 54.840 -0.020 0.000 0.805 57 L CB 0.973 43.024 42.059 -0.015 0.000 1.193 57 L HN 0.417 nan 8.230 nan 0.000 0.426 58 L N 3.406 124.636 121.223 0.011 0.000 2.371 58 L HA 0.627 4.967 4.340 -0.000 0.000 0.262 58 L C -0.592 176.315 176.870 0.062 0.000 1.006 58 L CA -0.804 54.060 54.840 0.039 0.000 0.818 58 L CB 2.169 44.245 42.059 0.027 0.000 1.354 58 L HN 0.593 nan 8.230 nan 0.000 0.415 59 Q N 1.635 121.506 119.800 0.119 0.000 2.337 59 Q HA 0.675 5.015 4.340 -0.000 0.000 0.266 59 Q C -1.315 174.820 176.000 0.224 0.000 1.023 59 Q CA -0.981 54.913 55.803 0.151 0.000 0.829 59 Q CB 2.995 31.828 28.738 0.160 0.000 1.306 59 Q HN 0.458 nan 8.270 nan 0.000 0.449 60 K N 2.211 122.716 120.400 0.174 0.000 2.477 60 K HA 0.278 4.598 4.320 -0.000 0.000 0.255 60 K C -1.485 175.252 176.600 0.229 0.000 0.952 60 K CA -0.802 55.603 56.287 0.197 0.000 0.826 60 K CB 2.131 34.686 32.500 0.093 0.000 1.331 60 K HN 0.780 nan 8.250 nan 0.000 0.437 61 W N 4.116 125.488 121.300 0.120 0.000 2.253 61 W HA 0.158 4.818 4.660 -0.000 0.000 0.322 61 W C -0.872 175.681 176.519 0.056 0.000 1.342 61 W CA 0.453 57.853 57.345 0.091 0.000 1.218 61 W CB 0.783 30.306 29.460 0.105 0.000 1.205 61 W HN 0.741 nan 8.180 nan 0.000 0.551 62 E N 6.189 126.065 120.200 -0.540 0.000 2.378 62 E HA 0.060 4.410 4.350 -0.000 0.000 0.282 62 E C -0.602 175.726 176.600 -0.453 0.000 0.910 62 E CA -0.444 55.759 56.400 -0.329 0.000 0.816 62 E CB 0.194 29.796 29.700 -0.163 0.000 1.359 62 E HN 0.541 nan 8.360 nan 0.000 0.397 63 N N 3.650 122.175 118.700 -0.291 0.000 2.641 63 N HA -0.284 4.456 4.740 -0.000 0.000 0.267 63 N C 0.197 175.520 175.510 -0.313 0.000 1.087 63 N CA 1.809 54.747 53.050 -0.188 0.000 0.731 63 N CB -1.757 36.654 38.487 -0.125 0.000 0.886 63 N HN 0.983 nan 8.380 nan 0.000 0.547 64 D N -2.314 117.894 120.400 -0.320 0.000 3.028 64 D HA -0.271 4.369 4.640 -0.000 0.000 0.211 64 D C 0.227 175.989 176.300 -0.897 0.000 1.136 64 D CA 2.204 56.067 54.000 -0.227 0.000 0.987 64 D CB -0.624 40.194 40.800 0.031 0.000 1.128 64 D HN 0.596 nan 8.370 nan 0.000 0.406 65 E N -1.560 117.943 120.200 -1.162 0.000 2.316 65 E HA 0.632 4.982 4.350 -0.000 0.000 0.258 65 E C -0.419 175.668 176.600 -0.855 0.000 0.952 65 E CA -0.497 55.410 56.400 -0.820 0.000 0.818 65 E CB 1.733 31.193 29.700 -0.401 0.000 1.260 65 E HN 0.609 nan 8.360 nan 0.000 0.416 66 C N 1.835 120.923 119.300 -0.354 0.000 2.184 66 C HA 0.675 5.135 4.460 -0.000 0.000 0.328 66 C C 0.122 175.064 174.990 -0.079 0.000 1.081 66 C CA -0.356 58.599 59.018 -0.106 0.000 1.533 66 C CB -1.725 26.031 27.740 0.026 0.000 1.905 66 C HN 0.563 nan 8.230 nan 0.000 0.439 67 A N 6.017 128.790 122.820 -0.078 0.000 2.363 67 A HA 0.600 4.920 4.320 -0.000 0.000 0.270 67 A C -0.237 177.347 177.584 -0.000 0.000 1.121 67 A CA -0.093 51.914 52.037 -0.050 0.000 0.800 67 A CB 0.475 19.437 19.000 -0.063 0.000 1.052 67 A HN 0.839 nan 8.150 nan 0.000 0.493 68 Q N 1.421 121.218 119.800 -0.005 0.000 2.241 68 Q HA 0.442 4.782 4.340 -0.000 0.000 0.254 68 Q C -0.853 175.148 176.000 0.002 0.000 0.917 68 Q CA 0.092 55.900 55.803 0.007 0.000 0.919 68 Q CB 1.688 30.427 28.738 0.001 0.000 1.237 68 Q HN 0.676 nan 8.270 nan 0.000 0.434 69 K N 1.498 121.903 120.400 0.008 0.000 2.468 69 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 69 K C -0.700 175.899 176.600 -0.002 0.000 0.932 69 K CA -0.722 55.566 56.287 0.002 0.000 0.794 69 K CB 2.662 35.166 32.500 0.006 0.000 1.241 69 K HN 0.242 nan 8.250 nan 0.000 0.428 70 K N 4.693 125.088 120.400 -0.008 0.000 2.307 70 K HA 0.427 4.746 4.320 -0.000 0.000 0.263 70 K C -0.741 175.850 176.600 -0.015 0.000 0.973 70 K CA -0.597 55.681 56.287 -0.014 0.000 0.846 70 K CB 0.782 33.273 32.500 -0.016 0.000 1.100 70 K HN 0.721 nan 8.250 nan 0.000 0.438 71 I N 1.705 122.261 120.570 -0.023 0.000 2.740 71 I HA 0.545 4.714 4.170 -0.000 0.000 0.303 71 I C -0.832 175.266 176.117 -0.031 0.000 1.044 71 I CA -1.199 60.089 61.300 -0.020 0.000 1.064 71 I CB 1.886 39.878 38.000 -0.015 0.000 1.249 71 I HN 0.440 nan 8.210 nan 0.000 0.433 72 I N 4.138 124.697 120.570 -0.018 0.000 2.389 72 I HA 0.542 4.711 4.170 -0.000 0.000 0.288 72 I C 0.058 176.175 176.117 0.000 0.000 0.999 72 I CA -0.632 60.657 61.300 -0.018 0.000 1.129 72 I CB 1.881 39.878 38.000 -0.004 0.000 1.288 72 I HN 0.782 nan 8.210 nan 0.000 0.444 73 A N 6.259 129.071 122.820 -0.014 0.000 2.249 73 A HA 0.476 4.795 4.320 -0.000 0.000 0.314 73 A C -0.164 177.520 177.584 0.166 0.000 1.290 73 A CA -0.489 51.580 52.037 0.054 0.000 0.893 73 A CB 0.197 19.185 19.000 -0.019 0.000 1.165 73 A HN 0.737 nan 8.150 nan 0.000 0.530 74 E N 2.225 122.531 120.200 0.177 0.000 2.331 74 E HA 0.222 4.572 4.350 -0.000 0.000 0.272 74 E C -0.057 176.673 176.600 0.216 0.000 1.036 74 E CA -0.582 55.925 56.400 0.179 0.000 0.864 74 E CB 1.124 30.874 29.700 0.084 0.000 1.035 74 E HN 0.737 nan 8.360 nan 0.000 0.408 75 K N 0.888 121.393 120.400 0.175 0.000 2.336 75 K HA 0.137 4.456 4.320 -0.000 0.000 0.262 75 K C 0.036 176.544 176.600 -0.153 0.000 0.992 75 K CA -0.180 56.042 56.287 -0.108 0.000 0.927 75 K CB 0.428 32.906 32.500 -0.038 0.000 0.956 75 K HN 0.531 nan 8.250 nan 0.000 0.495 76 T N -1.804 112.587 114.554 -0.272 0.000 2.773 76 T HA 0.301 4.650 4.350 -0.000 0.000 0.278 76 T C 0.641 175.250 174.700 -0.151 0.000 1.011 76 T CA -1.083 60.919 62.100 -0.163 0.000 1.014 76 T CB 1.309 70.085 68.868 -0.154 0.000 1.293 76 T HN 0.450 nan 8.240 nan 0.000 0.554 77 K N -0.097 120.243 120.400 -0.099 0.000 2.283 77 K HA 0.204 4.524 4.320 -0.000 0.000 0.202 77 K C 0.557 177.103 176.600 -0.090 0.000 1.048 77 K CA 0.596 56.836 56.287 -0.078 0.000 0.948 77 K CB -0.504 31.965 32.500 -0.051 0.000 0.742 77 K HN 0.604 nan 8.250 nan 0.000 0.458 78 I N 4.045 124.546 120.570 -0.115 0.000 2.315 78 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 78 I C -2.094 173.922 176.117 -0.170 0.000 1.006 78 I CA -2.260 58.975 61.300 -0.109 0.000 1.265 78 I CB 1.346 39.295 38.000 -0.085 0.000 1.387 78 I HN -0.135 nan 8.210 nan 0.000 0.475 79 P HA 0.088 nan 4.420 nan 0.000 0.271 79 P C 0.375 177.612 177.300 -0.105 0.000 1.218 79 P CA 0.246 63.269 63.100 -0.129 0.000 0.780 79 P CB 1.443 33.117 31.700 -0.043 0.000 0.901 80 A N 0.729 123.502 122.820 -0.078 0.000 3.383 80 A HA -0.138 4.181 4.320 -0.000 0.000 0.264 80 A C 0.234 177.857 177.584 0.065 0.000 1.154 80 A CA 1.222 53.318 52.037 0.099 0.000 1.179 80 A CB -2.325 16.724 19.000 0.082 0.000 1.133 80 A HN 0.372 nan 8.150 nan 0.000 0.933 81 V N 0.463 120.240 119.914 -0.227 0.000 2.409 81 V HA 0.737 4.856 4.120 -0.000 0.000 0.291 81 V C -0.485 175.345 176.094 -0.439 0.000 1.020 81 V CA -0.426 61.788 62.300 -0.144 0.000 0.848 81 V CB 1.306 33.071 31.823 -0.097 0.000 0.990 81 V HN 0.424 nan 8.190 nan 0.000 0.430 82 F N 2.836 122.789 119.950 0.005 0.000 2.546 82 F HA 0.633 5.160 4.527 -0.000 0.000 0.320 82 F C 0.080 175.881 175.800 0.003 0.000 1.076 82 F CA -0.901 57.097 58.000 -0.004 0.000 0.928 82 F CB 2.037 41.024 39.000 -0.021 0.000 1.189 82 F HN 0.276 nan 8.300 nan 0.000 0.465 83 K N 2.870 123.360 120.400 0.151 0.000 2.244 83 K HA 0.613 4.932 4.320 -0.000 0.000 0.260 83 K C -1.236 175.416 176.600 0.088 0.000 0.951 83 K CA -0.439 55.904 56.287 0.092 0.000 0.826 83 K CB 1.081 33.607 32.500 0.044 0.000 1.108 83 K HN 0.695 nan 8.250 nan 0.000 0.433 84 I N 3.900 124.512 120.570 0.069 0.000 2.282 84 I HA 0.039 4.209 4.170 -0.000 0.000 0.290 84 I C -0.224 175.915 176.117 0.037 0.000 1.090 84 I CA -0.385 60.944 61.300 0.049 0.000 1.231 84 I CB 0.843 38.868 38.000 0.042 0.000 1.434 84 I HN 0.617 nan 8.210 nan 0.000 0.487 85 D N 5.913 126.333 120.400 0.033 0.000 2.767 85 D HA 0.292 4.932 4.640 -0.000 0.000 0.231 85 D C 0.440 176.751 176.300 0.019 0.000 1.105 85 D CA 0.135 54.149 54.000 0.024 0.000 1.024 85 D CB 0.273 41.087 40.800 0.022 0.000 1.123 85 D HN 0.589 nan 8.370 nan 0.000 0.470 86 A N 1.174 124.006 122.820 0.019 0.000 2.378 86 A HA 0.424 4.744 4.320 -0.000 0.000 0.293 86 A C 1.425 179.018 177.584 0.014 0.000 1.250 86 A CA -0.576 51.471 52.037 0.016 0.000 0.915 86 A CB 0.363 19.373 19.000 0.017 0.000 1.402 86 A HN 0.377 nan 8.150 nan 0.000 0.502 87 L N -0.138 121.093 121.223 0.012 0.000 2.083 87 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 87 L C 0.147 177.025 176.870 0.013 0.000 1.083 87 L CA 0.968 55.815 54.840 0.011 0.000 0.752 87 L CB -0.400 41.665 42.059 0.010 0.000 0.899 87 L HN 0.542 nan 8.230 nan 0.000 0.433 88 N N 1.115 119.824 118.700 0.015 0.000 2.546 88 N HA 0.172 4.912 4.740 -0.000 0.000 0.238 88 N C -0.629 174.893 175.510 0.020 0.000 0.984 88 N CA -0.032 53.028 53.050 0.017 0.000 0.935 88 N CB 1.018 39.516 38.487 0.017 0.000 1.122 88 N HN 0.206 nan 8.380 nan 0.000 0.510 89 E N 1.522 121.734 120.200 0.020 0.000 2.376 89 E HA 0.099 4.449 4.350 -0.000 0.000 0.266 89 E C -0.571 176.047 176.600 0.030 0.000 1.009 89 E CA 0.243 56.658 56.400 0.024 0.000 0.902 89 E CB 0.541 30.254 29.700 0.021 0.000 0.972 89 E HN 0.395 nan 8.360 nan 0.000 0.439 90 N N 2.079 120.802 118.700 0.038 0.000 2.229 90 N HA 0.301 5.041 4.740 -0.000 0.000 0.298 90 N C -1.329 174.218 175.510 0.061 0.000 1.114 90 N CA -0.714 52.364 53.050 0.048 0.000 0.776 90 N CB 1.700 40.218 38.487 0.052 0.000 1.501 90 N HN 0.161 nan 8.380 nan 0.000 0.474 91 K N 0.499 120.942 120.400 0.071 0.000 2.203 91 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 91 K C -1.169 175.508 176.600 0.128 0.000 0.944 91 K CA -0.873 55.468 56.287 0.090 0.000 0.829 91 K CB 2.236 34.777 32.500 0.068 0.000 1.125 91 K HN 0.132 nan 8.250 nan 0.000 0.430 92 V N 4.324 124.340 119.914 0.171 0.000 2.384 92 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 92 V C -0.718 175.528 176.094 0.253 0.000 1.020 92 V CA -0.893 61.537 62.300 0.216 0.000 0.850 92 V CB 1.172 33.077 31.823 0.136 0.000 0.987 92 V HN 0.500 nan 8.190 nan 0.000 0.436 93 L N 5.756 127.129 121.223 0.249 0.000 2.333 93 L HA 0.581 4.921 4.340 -0.000 0.000 0.280 93 L C -0.256 176.753 176.870 0.232 0.000 1.004 93 L CA -0.610 54.353 54.840 0.205 0.000 0.820 93 L CB 1.760 43.898 42.059 0.132 0.000 1.247 93 L HN 0.323 nan 8.230 nan 0.000 0.416 94 V N 4.946 124.981 119.914 0.200 0.000 2.348 94 V HA 0.240 4.359 4.120 -0.000 0.000 0.270 94 V C 1.380 177.545 176.094 0.117 0.000 1.037 94 V CA -0.269 62.127 62.300 0.161 0.000 0.872 94 V CB 1.616 33.512 31.823 0.121 0.000 1.002 94 V HN 0.667 nan 8.190 nan 0.000 0.464 95 L N 2.388 123.681 121.223 0.118 0.000 2.127 95 L HA 0.249 4.589 4.340 -0.000 0.000 0.203 95 L C 0.646 177.561 176.870 0.074 0.000 1.080 95 L CA 1.113 56.007 54.840 0.089 0.000 0.768 95 L CB 0.126 42.241 42.059 0.094 0.000 0.924 95 L HN 0.737 nan 8.230 nan 0.000 0.444 96 D N -2.250 118.194 120.400 0.074 0.000 2.720 96 D HA 0.331 4.971 4.640 -0.000 0.000 0.239 96 D C -1.124 175.133 176.300 -0.071 0.000 1.218 96 D CA -0.210 53.813 54.000 0.038 0.000 0.748 96 D CB 1.831 42.715 40.800 0.140 0.000 1.387 96 D HN -0.136 nan 8.370 nan 0.000 0.438 97 T N 0.454 114.824 114.554 -0.306 0.000 2.977 97 T HA 0.398 4.748 4.350 -0.000 0.000 0.345 97 T C -1.314 172.893 174.700 -0.821 0.000 1.562 97 T CA -0.369 61.325 62.100 -0.678 0.000 1.090 97 T CB 1.104 69.645 68.868 -0.545 0.000 1.383 97 T HN 0.407 nan 8.240 nan 0.000 0.484 98 D N 1.797 121.662 120.400 -0.892 0.000 2.431 98 D HA 0.129 4.768 4.640 -0.000 0.000 0.213 98 D C 0.752 176.930 176.300 -0.204 0.000 1.130 98 D CA -0.092 53.631 54.000 -0.463 0.000 0.834 98 D CB -0.282 40.401 40.800 -0.195 0.000 0.985 98 D HN 0.641 nan 8.370 nan 0.000 0.504 99 Y N 1.032 121.317 120.300 -0.025 0.000 2.902 99 Y HA -0.420 4.129 4.550 -0.000 0.000 0.486 99 Y C 1.803 177.758 175.900 0.092 0.000 1.163 99 Y CA 2.069 60.236 58.100 0.112 0.000 2.765 99 Y CB -1.638 36.856 38.460 0.056 0.000 0.870 99 Y HN 0.386 nan 8.280 nan 0.000 0.536 100 K N 0.593 121.096 120.400 0.170 0.000 2.379 100 K HA 0.226 4.546 4.320 -0.000 0.000 0.194 100 K C 1.682 178.303 176.600 0.035 0.000 1.031 100 K CA 1.317 57.643 56.287 0.065 0.000 1.037 100 K CB 0.526 33.069 32.500 0.071 0.000 0.824 100 K HN 0.467 nan 8.250 nan 0.000 0.516 101 K N -0.255 120.214 120.400 0.114 0.000 2.585 101 K HA 0.081 4.401 4.320 -0.000 0.000 0.198 101 K C -0.558 176.279 176.600 0.394 0.000 1.403 101 K CA -0.293 56.115 56.287 0.202 0.000 1.021 101 K CB 0.556 33.217 32.500 0.268 0.000 1.558 101 K HN 0.200 nan 8.250 nan 0.000 0.524 102 Y N -0.574 119.922 120.300 0.326 0.000 2.609 102 Y HA 0.705 5.255 4.550 -0.000 0.000 0.342 102 Y C -1.587 174.475 175.900 0.270 0.000 1.058 102 Y CA -1.548 56.779 58.100 0.377 0.000 1.055 102 Y CB 1.305 39.873 38.460 0.181 0.000 1.292 102 Y HN -0.101 nan 8.280 nan 0.000 0.476 103 L N 2.958 124.234 121.223 0.089 0.000 2.493 103 L HA 0.623 4.963 4.340 -0.000 0.000 0.265 103 L C -2.163 174.731 176.870 0.040 0.000 0.954 103 L CA -0.697 54.006 54.840 -0.229 0.000 0.844 103 L CB 1.854 43.387 42.059 -0.878 0.000 1.302 103 L HN 0.805 nan 8.230 nan 0.000 0.405 104 L N 5.598 126.901 121.223 0.134 0.000 2.341 104 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 104 L C -0.896 176.111 176.870 0.228 0.000 1.005 104 L CA -0.647 54.319 54.840 0.211 0.000 0.818 104 L CB 1.587 43.817 42.059 0.284 0.000 1.259 104 L HN 0.604 nan 8.230 nan 0.000 0.418 105 F N 1.246 121.223 119.950 0.044 0.000 2.668 105 F HA 0.806 5.333 4.527 -0.000 0.000 0.309 105 F C -1.169 174.669 175.800 0.062 0.000 1.117 105 F CA -1.140 56.873 58.000 0.023 0.000 0.951 105 F CB 1.103 40.072 39.000 -0.052 0.000 1.323 105 F HN 0.361 nan 8.300 nan 0.000 0.451 106 c N 2.500 121.116 118.600 0.028 0.000 2.779 106 c HA 0.798 5.368 4.570 -0.000 0.000 0.314 106 c C -0.527 173.642 174.090 0.132 0.000 1.231 106 c CA -0.869 55.418 56.329 -0.071 0.000 1.652 106 c CB 1.848 44.354 42.510 -0.007 0.000 2.198 106 c HN 0.886 nan 8.230 nan 0.000 0.483 107 M N 2.069 121.708 119.600 0.065 0.000 2.253 107 M HA 0.424 4.904 4.480 -0.000 0.000 0.314 107 M C -0.619 175.720 176.300 0.065 0.000 1.019 107 M CA 0.012 55.387 55.300 0.124 0.000 0.932 107 M CB 1.811 34.497 32.600 0.143 0.000 1.606 107 M HN 0.795 nan 8.290 nan 0.000 0.430 108 E N 2.926 123.166 120.200 0.068 0.000 2.212 108 E HA 0.341 4.691 4.350 -0.000 0.000 0.268 108 E C -1.109 175.516 176.600 0.041 0.000 0.902 108 E CA -0.637 55.790 56.400 0.045 0.000 0.779 108 E CB 1.435 31.160 29.700 0.041 0.000 1.172 108 E HN 0.602 nan 8.360 nan 0.000 0.409 109 N N 3.046 121.765 118.700 0.031 0.000 2.678 109 N HA 0.030 4.770 4.740 -0.000 0.000 0.231 109 N C 0.671 176.194 175.510 0.022 0.000 1.038 109 N CA 0.012 53.079 53.050 0.027 0.000 0.932 109 N CB 1.558 40.059 38.487 0.023 0.000 1.176 109 N HN 0.484 nan 8.380 nan 0.000 0.511 110 S N 1.406 117.120 115.700 0.022 0.000 2.356 110 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 110 S C 2.068 176.677 174.600 0.014 0.000 1.032 110 S CA 0.924 59.135 58.200 0.018 0.000 1.005 110 S CB -0.183 63.027 63.200 0.017 0.000 0.867 110 S HN 0.484 nan 8.310 nan 0.000 0.449 111 A N 2.514 125.342 122.820 0.015 0.000 1.884 111 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 111 A C 1.370 178.961 177.584 0.011 0.000 1.197 111 A CA 1.315 53.359 52.037 0.012 0.000 0.637 111 A CB -0.924 18.084 19.000 0.013 0.000 0.827 111 A HN 0.618 nan 8.150 nan 0.000 0.450 112 E N -0.188 120.019 120.200 0.012 0.000 2.516 112 E HA -0.050 4.300 4.350 -0.000 0.000 0.270 112 E C -1.215 175.391 176.600 0.010 0.000 1.130 112 E CA -0.124 56.283 56.400 0.011 0.000 1.023 112 E CB -0.002 29.706 29.700 0.013 0.000 1.004 112 E HN 0.376 nan 8.360 nan 0.000 0.463 113 P HA -0.107 nan 4.420 nan 0.000 0.201 113 P C 0.289 177.594 177.300 0.008 0.000 0.995 113 P CA 0.956 64.061 63.100 0.007 0.000 0.866 113 P CB 0.059 31.763 31.700 0.005 0.000 0.652 114 E N 0.127 120.333 120.200 0.009 0.000 2.397 114 E HA 0.073 4.423 4.350 -0.000 0.000 0.254 114 E C 0.619 177.227 176.600 0.013 0.000 1.231 114 E CA -0.178 56.229 56.400 0.011 0.000 0.954 114 E CB -0.219 29.489 29.700 0.014 0.000 1.024 114 E HN 0.250 nan 8.360 nan 0.000 0.481 115 Q N 0.681 120.489 119.800 0.013 0.000 2.242 115 Q HA 0.004 4.343 4.340 -0.000 0.000 0.284 115 Q C -0.390 175.621 176.000 0.017 0.000 1.130 115 Q CA 0.461 56.272 55.803 0.013 0.000 0.940 115 Q CB 0.330 29.073 28.738 0.008 0.000 1.146 115 Q HN 0.168 nan 8.270 nan 0.000 0.388 116 S N 4.536 120.247 115.700 0.017 0.000 2.474 116 S HA 0.461 4.931 4.470 -0.000 0.000 0.320 116 S C -1.065 173.545 174.600 0.017 0.000 1.067 116 S CA -0.694 57.517 58.200 0.019 0.000 1.127 116 S CB 0.168 63.379 63.200 0.019 0.000 0.971 116 S HN 0.466 nan 8.310 nan 0.000 0.472 117 L N 5.941 127.171 121.223 0.012 0.000 2.362 117 L HA 0.783 5.123 4.340 -0.000 0.000 0.271 117 L C -1.301 175.566 176.870 -0.006 0.000 1.002 117 L CA -0.447 54.394 54.840 0.002 0.000 0.818 117 L CB 2.135 44.189 42.059 -0.008 0.000 1.298 117 L HN 0.425 nan 8.230 nan 0.000 0.420 118 V N 3.618 123.523 119.914 -0.016 0.000 2.525 118 V HA 0.505 4.625 4.120 -0.000 0.000 0.299 118 V C -0.741 175.299 176.094 -0.089 0.000 1.034 118 V CA -0.568 61.713 62.300 -0.031 0.000 0.863 118 V CB 1.585 33.398 31.823 -0.017 0.000 0.999 118 V HN 0.902 nan 8.190 nan 0.000 0.423 119 c N 4.064 122.618 118.600 -0.076 0.000 2.562 119 c HA 0.793 5.363 4.570 -0.000 0.000 0.332 119 c C -0.203 173.860 174.090 -0.046 0.000 1.201 119 c CA -0.815 55.440 56.329 -0.124 0.000 1.803 119 c CB 1.602 44.100 42.510 -0.020 0.000 2.328 119 c HN 0.876 nan 8.230 nan 0.000 0.500 120 Q N -0.028 119.598 119.800 -0.290 0.000 2.389 120 Q HA 0.472 4.812 4.340 -0.000 0.000 0.277 120 Q C -1.333 174.450 176.000 -0.362 0.000 1.082 120 Q CA -0.365 55.257 55.803 -0.302 0.000 0.810 120 Q CB 2.412 30.917 28.738 -0.388 0.000 1.374 120 Q HN 0.866 nan 8.270 nan 0.000 0.422 121 C N 4.308 123.182 119.300 -0.710 0.000 2.251 121 C HA 0.615 5.075 4.460 -0.000 0.000 0.323 121 C C -0.609 174.303 174.990 -0.131 0.000 1.241 121 C CA -0.369 58.302 59.018 -0.578 0.000 1.601 121 C CB -1.118 25.974 27.740 -1.080 0.000 2.251 121 C HN 0.672 nan 8.230 nan 0.000 0.488 122 L N 6.766 128.027 121.223 0.062 0.000 2.344 122 L HA 0.855 5.195 4.340 -0.000 0.000 0.272 122 L C 0.052 177.179 176.870 0.428 0.000 1.035 122 L CA -0.563 54.415 54.840 0.230 0.000 0.807 122 L CB 1.620 43.753 42.059 0.123 0.000 1.237 122 L HN 0.605 nan 8.230 nan 0.000 0.442 123 V N -0.981 119.264 119.914 0.551 0.000 3.007 123 V HA 0.537 4.657 4.120 -0.000 0.000 0.311 123 V C 0.537 176.888 176.094 0.427 0.000 1.120 123 V CA -0.941 61.668 62.300 0.515 0.000 0.980 123 V CB 2.255 34.261 31.823 0.305 0.000 1.033 123 V HN 0.660 nan 8.190 nan 0.000 0.429 124 R N 1.270 121.838 120.500 0.112 0.000 2.073 124 R HA 0.105 4.445 4.340 -0.000 0.000 0.229 124 R C 0.982 177.338 176.300 0.095 0.000 1.120 124 R CA 1.694 57.680 56.100 -0.190 0.000 0.967 124 R CB -0.366 29.741 30.300 -0.321 0.000 0.862 124 R HN 1.034 nan 8.270 nan 0.000 0.436 125 T N -2.596 112.037 114.554 0.131 0.000 2.903 125 T HA 0.425 4.774 4.350 -0.000 0.000 0.299 125 T C -2.660 172.053 174.700 0.020 0.000 1.093 125 T CA -1.913 60.252 62.100 0.108 0.000 1.002 125 T CB 2.856 71.746 68.868 0.037 0.000 1.127 125 T HN -0.210 nan 8.240 nan 0.000 0.488 126 P HA 0.112 nan 4.420 nan 0.000 0.269 126 P C 0.310 177.570 177.300 -0.066 0.000 1.461 126 P CA -0.126 62.883 63.100 -0.152 0.000 0.809 126 P CB -0.441 31.082 31.700 -0.294 0.000 1.503 127 E N -0.327 119.858 120.200 -0.024 0.000 2.459 127 E HA -0.024 4.326 4.350 -0.000 0.000 0.264 127 E C 0.289 176.888 176.600 -0.002 0.000 1.055 127 E CA -0.511 55.884 56.400 -0.008 0.000 0.957 127 E CB 0.621 30.327 29.700 0.011 0.000 0.952 127 E HN 0.009 nan 8.360 nan 0.000 0.448 128 V N -0.160 119.752 119.914 -0.003 0.000 2.248 128 V HA 0.165 4.284 4.120 -0.000 0.000 0.309 128 V C -0.531 175.566 176.094 0.006 0.000 1.722 128 V CA -0.017 62.282 62.300 -0.001 0.000 1.693 128 V CB -1.168 30.652 31.823 -0.004 0.000 1.470 128 V HN 0.656 nan 8.190 nan 0.000 0.518 129 D N 1.387 121.794 120.400 0.012 0.000 2.649 129 D HA 0.407 5.047 4.640 -0.000 0.000 0.249 129 D C 0.229 176.536 176.300 0.011 0.000 1.112 129 D CA -0.369 53.640 54.000 0.015 0.000 0.850 129 D CB 2.272 43.087 40.800 0.026 0.000 1.399 129 D HN 0.442 nan 8.370 nan 0.000 0.503 130 D N 2.003 122.404 120.400 0.001 0.000 2.342 130 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 130 D C 1.149 177.432 176.300 -0.029 0.000 1.101 130 D CA -0.149 53.847 54.000 -0.007 0.000 0.837 130 D CB 0.051 40.848 40.800 -0.004 0.000 0.938 130 D HN 0.637 nan 8.370 nan 0.000 0.508 131 E N 0.859 121.035 120.200 -0.041 0.000 2.110 131 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 131 E C 1.864 178.342 176.600 -0.204 0.000 0.988 131 E CA 1.192 57.533 56.400 -0.097 0.000 0.804 131 E CB -0.075 29.578 29.700 -0.078 0.000 0.745 131 E HN 0.284 nan 8.360 nan 0.000 0.458 132 A N 1.227 123.944 122.820 -0.172 0.000 1.877 132 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 132 A C 2.240 179.767 177.584 -0.095 0.000 1.186 132 A CA 1.299 53.209 52.037 -0.212 0.000 0.620 132 A CB -0.699 18.302 19.000 0.003 0.000 0.822 132 A HN 0.340 nan 8.150 nan 0.000 0.443 133 L N -0.636 120.570 121.223 -0.028 0.000 2.131 133 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 133 L C 2.637 179.550 176.870 0.072 0.000 1.092 133 L CA 1.074 55.943 54.840 0.047 0.000 0.759 133 L CB -0.502 41.577 42.059 0.034 0.000 0.903 133 L HN 0.346 nan 8.230 nan 0.000 0.435 134 E N 0.300 120.498 120.200 -0.003 0.000 2.047 134 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 134 E C 2.195 178.783 176.600 -0.019 0.000 0.987 134 E CA 0.922 57.314 56.400 -0.014 0.000 0.799 134 E CB -0.093 29.583 29.700 -0.040 0.000 0.752 134 E HN 0.335 nan 8.360 nan 0.000 0.449 135 K N 0.449 120.803 120.400 -0.077 0.000 2.063 135 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 135 K C 2.118 178.748 176.600 0.051 0.000 1.048 135 K CA 0.607 56.849 56.287 -0.074 0.000 0.928 135 K CB -0.725 31.611 32.500 -0.273 0.000 0.713 135 K HN 0.111 nan 8.250 nan 0.000 0.442 136 F N 2.760 122.658 119.950 -0.086 0.000 2.069 136 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 136 F C 1.669 177.442 175.800 -0.045 0.000 1.113 136 F CA 1.726 59.700 58.000 -0.043 0.000 1.214 136 F CB -0.562 38.420 39.000 -0.031 0.000 0.978 136 F HN 0.094 nan 8.300 nan 0.000 0.474 137 D N -0.152 120.259 120.400 0.019 0.000 2.104 137 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 137 D C 2.316 178.547 176.300 -0.115 0.000 0.994 137 D CA 1.688 55.629 54.000 -0.099 0.000 0.830 137 D CB -0.108 40.676 40.800 -0.027 0.000 0.959 137 D HN 0.203 nan 8.370 nan 0.000 0.452 138 K N -0.007 120.355 120.400 -0.062 0.000 2.032 138 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 138 K C 2.082 178.639 176.600 -0.072 0.000 1.048 138 K CA 1.238 57.492 56.287 -0.055 0.000 0.927 138 K CB -0.185 32.298 32.500 -0.029 0.000 0.712 138 K HN 0.106 nan 8.250 nan 0.000 0.441 139 A N 0.890 123.666 122.820 -0.074 0.000 2.014 139 A HA -0.054 4.265 4.320 -0.000 0.000 0.218 139 A C 1.955 179.450 177.584 -0.149 0.000 1.163 139 A CA 0.960 52.950 52.037 -0.079 0.000 0.652 139 A CB -0.306 18.678 19.000 -0.027 0.000 0.808 139 A HN 0.183 nan 8.150 nan 0.000 0.449 140 L N -0.126 120.947 121.223 -0.251 0.000 2.418 140 L HA -0.090 4.250 4.340 -0.000 0.000 0.218 140 L C 2.479 179.231 176.870 -0.196 0.000 1.125 140 L CA 1.082 55.747 54.840 -0.292 0.000 0.835 140 L CB -0.309 41.462 42.059 -0.481 0.000 0.953 140 L HN 0.562 nan 8.230 nan 0.000 0.454 141 K N 1.069 121.379 120.400 -0.150 0.000 2.152 141 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 141 K C 1.870 178.413 176.600 -0.096 0.000 1.048 141 K CA 1.549 57.769 56.287 -0.112 0.000 0.933 141 K CB -0.316 32.133 32.500 -0.084 0.000 0.721 141 K HN 0.186 nan 8.250 nan 0.000 0.447 142 A N 1.449 124.216 122.820 -0.088 0.000 2.167 142 A HA 0.186 4.506 4.320 -0.000 0.000 0.214 142 A C 0.962 178.500 177.584 -0.077 0.000 1.151 142 A CA 0.178 52.173 52.037 -0.069 0.000 0.735 142 A CB -0.225 18.743 19.000 -0.053 0.000 0.802 142 A HN 0.230 nan 8.150 nan 0.000 0.467 143 L N 0.146 121.308 121.223 -0.101 0.000 2.334 143 L HA 0.391 4.730 4.340 -0.000 0.000 0.272 143 L C -2.310 174.482 176.870 -0.130 0.000 1.020 143 L CA -2.224 52.554 54.840 -0.104 0.000 0.812 143 L CB 1.577 43.570 42.059 -0.110 0.000 1.264 143 L HN -0.024 nan 8.230 nan 0.000 0.439 144 P HA 0.218 nan 4.420 nan 0.000 0.241 144 P C -1.027 176.112 177.300 -0.267 0.000 1.780 144 P CA -0.290 62.690 63.100 -0.200 0.000 1.111 144 P CB 0.585 32.197 31.700 -0.146 0.000 1.852 145 M N 2.626 122.067 119.600 -0.265 0.000 2.188 145 M HA 0.205 4.685 4.480 -0.000 0.000 0.357 145 M C 1.209 177.334 176.300 -0.292 0.000 1.204 145 M CA -0.296 54.875 55.300 -0.216 0.000 1.095 145 M CB 0.601 33.102 32.600 -0.166 0.000 1.604 145 M HN 0.333 nan 8.290 nan 0.000 0.464 146 H N 1.926 120.973 119.070 -0.038 0.000 2.622 146 H HA 0.430 4.986 4.556 -0.000 0.000 0.269 146 H C -0.238 175.074 175.328 -0.026 0.000 0.977 146 H CA 0.282 56.312 56.048 -0.030 0.000 1.179 146 H CB 1.487 31.235 29.762 -0.022 0.000 1.458 146 H HN 0.542 nan 8.280 nan 0.000 0.531 147 I N 0.732 121.339 120.570 0.061 0.000 2.722 147 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 147 I C -1.358 174.762 176.117 0.005 0.000 1.161 147 I CA -1.055 60.264 61.300 0.032 0.000 1.032 147 I CB 2.388 40.411 38.000 0.038 0.000 1.244 147 I HN -0.150 nan 8.210 nan 0.000 0.421 148 R N 6.095 126.593 120.500 -0.005 0.000 2.515 148 R HA 0.701 5.041 4.340 -0.000 0.000 0.291 148 R C -2.475 173.807 176.300 -0.030 0.000 1.046 148 R CA -0.352 55.746 56.100 -0.002 0.000 0.914 148 R CB 1.452 31.743 30.300 -0.014 0.000 1.191 148 R HN 0.562 nan 8.270 nan 0.000 0.435 149 L N 1.801 122.992 121.223 -0.053 0.000 2.354 149 L HA 0.663 5.003 4.340 -0.000 0.000 0.269 149 L C -0.534 176.149 176.870 -0.312 0.000 1.005 149 L CA -0.262 54.452 54.840 -0.210 0.000 0.819 149 L CB 2.518 44.403 42.059 -0.291 0.000 1.311 149 L HN 0.644 nan 8.230 nan 0.000 0.423 150 S N 1.646 117.096 115.700 -0.418 0.000 2.647 150 S HA 0.672 5.142 4.470 -0.000 0.000 0.300 150 S C -0.984 173.336 174.600 -0.468 0.000 1.129 150 S CA -0.440 57.551 58.200 -0.348 0.000 1.029 150 S CB 0.456 63.573 63.200 -0.137 0.000 1.007 150 S HN 0.219 nan 8.310 nan 0.000 0.484 151 F N 2.682 122.646 119.950 0.024 0.000 2.384 151 F HA 0.362 4.889 4.527 -0.000 0.000 0.338 151 F C 1.285 177.080 175.800 -0.007 0.000 1.103 151 F CA -0.771 57.236 58.000 0.011 0.000 1.157 151 F CB 0.464 39.476 39.000 0.020 0.000 1.167 151 F HN 0.549 nan 8.300 nan 0.000 0.529 152 N N 0.000 118.785 118.700 0.142 0.000 1.763 152 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 152 N CA 0.000 53.087 53.050 0.062 0.000 0.885 152 N CB 0.000 38.513 38.487 0.044 0.000 1.341 152 N HN 0.000 nan 8.380 nan 0.000 0.667