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 3ofz_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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 Q N 1.938 121.758 119.800 0.032 0.000 2.123 2 Q HA 0.451 4.791 4.340 0.000 0.000 0.193 2 Q C 0.239 176.258 176.000 0.032 0.000 0.981 2 Q CA 1.350 57.173 55.803 0.034 0.000 0.833 2 Q CB 0.472 29.229 28.738 0.032 0.000 0.914 2 Q HN 1.321 nan 8.270 nan 0.000 0.484 3 V N -0.659 119.272 119.914 0.029 0.000 3.670 3 V HA -0.235 3.885 4.120 0.000 0.000 0.524 3 V C -0.879 175.223 176.094 0.012 0.000 0.682 3 V CA 0.113 62.425 62.300 0.020 0.000 2.081 3 V CB -0.802 31.024 31.823 0.005 0.000 2.492 3 V HN 0.275 nan 8.190 nan 0.000 0.515 4 I N 4.202 124.770 120.570 -0.003 0.000 2.562 4 I HA 0.625 4.795 4.170 0.000 0.000 0.301 4 I C 0.499 176.542 176.117 -0.122 0.000 1.003 4 I CA -1.009 60.267 61.300 -0.040 0.000 1.127 4 I CB 1.740 39.734 38.000 -0.009 0.000 1.304 4 I HN 0.727 nan 8.210 nan 0.000 0.446 5 L N 4.393 125.544 121.223 -0.121 0.000 2.456 5 L HA 0.239 4.579 4.340 0.000 0.000 0.257 5 L C 0.303 177.046 176.870 -0.212 0.000 1.162 5 L CA -0.434 54.325 54.840 -0.135 0.000 0.808 5 L CB 0.351 42.363 42.059 -0.078 0.000 1.136 5 L HN 0.474 nan 8.230 nan 0.000 0.466 6 L N -0.573 120.538 121.223 -0.186 0.000 2.864 6 L HA 0.269 4.609 4.340 0.000 0.000 0.177 6 L C 0.822 177.616 176.870 -0.127 0.000 1.341 6 L CA 0.684 55.408 54.840 -0.193 0.000 0.892 6 L CB -0.689 41.262 42.059 -0.180 0.000 1.290 6 L HN 0.519 nan 8.230 nan 0.000 0.545 7 D N -0.018 120.320 120.400 -0.103 0.000 2.314 7 D HA -0.000 4.640 4.640 0.000 0.000 0.252 7 D C 0.809 177.078 176.300 -0.051 0.000 1.295 7 D CA -0.073 53.885 54.000 -0.070 0.000 0.995 7 D CB 0.879 41.639 40.800 -0.066 0.000 1.125 7 D HN -0.093 nan 8.370 nan 0.000 0.537 8 K N -0.616 119.767 120.400 -0.029 0.000 1.992 8 K HA 0.000 4.320 4.320 0.000 0.000 0.225 8 K C -0.422 176.178 176.600 0.001 0.000 1.020 8 K CA 0.662 56.943 56.287 -0.011 0.000 1.042 8 K CB -0.228 32.272 32.500 -0.001 0.000 0.772 8 K HN 0.252 nan 8.250 nan 0.000 0.444 9 V N -1.615 118.313 119.914 0.024 0.000 2.939 9 V HA -0.058 4.062 4.120 0.000 0.000 0.426 9 V C 0.518 176.662 176.094 0.083 0.000 0.682 9 V CA -0.173 62.164 62.300 0.061 0.000 1.956 9 V CB -1.516 30.338 31.823 0.051 0.000 2.453 9 V HN 0.789 nan 8.190 nan 0.000 0.485 10 A N 4.655 127.534 122.820 0.098 0.000 2.722 10 A HA -0.316 4.004 4.320 0.000 0.000 0.331 10 A C 1.228 178.848 177.584 0.061 0.000 1.052 10 A CA 2.729 54.814 52.037 0.081 0.000 1.262 10 A CB -0.613 18.446 19.000 0.098 0.000 0.594 10 A HN 1.355 nan 8.150 nan 0.000 0.441 11 N N 0.344 119.078 118.700 0.057 0.000 2.416 11 N HA 0.329 5.069 4.740 0.000 0.000 0.215 11 N C 0.822 176.355 175.510 0.038 0.000 1.208 11 N CA 1.071 54.140 53.050 0.031 0.000 0.834 11 N CB -0.089 38.400 38.487 0.002 0.000 1.072 11 N HN 0.644 nan 8.380 nan 0.000 0.472 12 L N -6.456 114.800 121.223 0.055 0.000 2.726 12 L HA 0.452 4.792 4.340 0.000 0.000 0.287 12 L C 0.974 177.867 176.870 0.039 0.000 1.047 12 L CA -0.436 54.434 54.840 0.049 0.000 1.304 12 L CB -0.763 41.338 42.059 0.070 0.000 2.440 12 L HN -0.144 nan 8.230 nan 0.000 0.569 13 G N 1.605 110.432 108.800 0.045 0.000 2.669 13 G HA2 0.232 4.192 3.960 0.000 0.000 0.227 13 G HA3 0.232 4.192 3.960 0.000 0.000 0.227 13 G C 0.388 175.292 174.900 0.008 0.000 1.210 13 G CA 0.872 45.986 45.100 0.022 0.000 0.855 13 G HN 0.842 nan 8.290 nan 0.000 0.551 14 S N 0.391 116.086 115.700 -0.008 0.000 2.703 14 S HA 0.136 4.606 4.470 0.000 0.000 0.188 14 S C 0.546 175.131 174.600 -0.025 0.000 0.797 14 S CA 0.010 58.203 58.200 -0.010 0.000 0.888 14 S CB -0.213 62.986 63.200 -0.002 0.000 1.605 14 S HN 1.224 nan 8.310 nan 0.000 0.553 15 L N -0.227 120.973 121.223 -0.038 0.000 4.914 15 L HA -0.231 4.109 4.340 0.000 0.000 0.443 15 L C 1.269 178.089 176.870 -0.083 0.000 1.095 15 L CA 2.169 56.975 54.840 -0.056 0.000 0.975 15 L CB -2.323 39.715 42.059 -0.035 0.000 1.914 15 L HN 1.334 nan 8.230 nan 0.000 0.837 16 G N -2.138 106.616 108.800 -0.076 0.000 4.207 16 G HA2 0.056 4.016 3.960 0.000 0.000 0.222 16 G HA3 0.056 4.016 3.960 0.000 0.000 0.222 16 G C -0.058 174.818 174.900 -0.040 0.000 0.850 16 G CA 0.040 45.081 45.100 -0.097 0.000 1.149 16 G HN 0.305 nan 8.290 nan 0.000 0.751 17 D N 0.033 120.419 120.400 -0.024 0.000 2.380 17 D HA 0.472 5.112 4.640 0.000 0.000 0.254 17 D C 0.686 176.989 176.300 0.006 0.000 1.288 17 D CA 0.302 54.302 54.000 0.000 0.000 1.008 17 D CB 0.561 41.364 40.800 0.005 0.000 1.099 17 D HN 0.137 nan 8.370 nan 0.000 0.537 18 Q N 0.938 120.750 119.800 0.019 0.000 2.626 18 Q HA 0.385 4.725 4.340 0.000 0.000 0.239 18 Q C -1.461 174.554 176.000 0.026 0.000 1.101 18 Q CA -0.681 55.137 55.803 0.026 0.000 0.918 18 Q CB 0.333 29.093 28.738 0.035 0.000 1.151 18 Q HN 0.287 nan 8.270 nan 0.000 0.531 19 V N 0.475 120.404 119.914 0.025 0.000 2.837 19 V HA 0.610 4.730 4.120 0.000 0.000 0.310 19 V C -0.288 175.829 176.094 0.037 0.000 1.059 19 V CA -0.876 61.443 62.300 0.033 0.000 1.004 19 V CB 1.895 33.744 31.823 0.042 0.000 1.045 19 V HN 0.769 nan 8.190 nan 0.000 0.465 20 N N 1.691 120.414 118.700 0.039 0.000 2.479 20 N HA 0.494 5.234 4.740 0.000 0.000 0.261 20 N C -1.354 174.188 175.510 0.053 0.000 0.979 20 N CA -0.336 52.739 53.050 0.041 0.000 0.930 20 N CB 1.995 40.500 38.487 0.031 0.000 1.172 20 N HN 0.754 nan 8.380 nan 0.000 0.499 21 V N 3.206 123.163 119.914 0.071 0.000 2.881 21 V HA 0.410 4.530 4.120 0.000 0.000 0.316 21 V C -0.133 176.019 176.094 0.096 0.000 1.070 21 V CA -0.801 61.564 62.300 0.108 0.000 0.976 21 V CB 1.604 33.538 31.823 0.186 0.000 1.038 21 V HN 0.558 nan 8.190 nan 0.000 0.446 22 K N 3.439 123.897 120.400 0.097 0.000 2.489 22 K HA 0.187 4.507 4.320 0.000 0.000 0.278 22 K C 1.364 178.026 176.600 0.103 0.000 1.000 22 K CA 0.553 56.886 56.287 0.076 0.000 1.012 22 K CB 0.902 33.428 32.500 0.044 0.000 0.903 22 K HN 0.872 nan 8.250 nan 0.000 0.485 23 A N 4.166 127.028 122.820 0.069 0.000 1.881 23 A HA -0.247 4.073 4.320 0.000 0.000 0.219 23 A C 2.142 179.777 177.584 0.085 0.000 1.215 23 A CA 2.436 54.512 52.037 0.064 0.000 0.648 23 A CB -1.427 17.599 19.000 0.043 0.000 0.832 23 A HN 0.989 nan 8.150 nan 0.000 0.455 24 G N -1.884 106.969 108.800 0.088 0.000 2.545 24 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 24 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 24 G C 1.476 176.474 174.900 0.164 0.000 1.218 24 G CA 1.475 46.635 45.100 0.100 0.000 0.787 24 G HN 0.536 nan 8.290 nan 0.000 0.571 25 Y N 2.167 122.485 120.300 0.030 0.000 2.108 25 Y HA -0.302 4.248 4.550 -0.000 0.000 0.274 25 Y C 2.906 178.887 175.900 0.137 0.000 1.229 25 Y CA 1.514 59.649 58.100 0.058 0.000 1.129 25 Y CB -0.874 37.606 38.460 0.034 0.000 0.946 25 Y HN 0.296 nan 8.280 nan 0.000 0.509 26 A N 0.457 123.346 122.820 0.116 0.000 1.822 26 A HA -0.082 4.238 4.320 0.000 0.000 0.214 26 A C 1.388 178.980 177.584 0.014 0.000 1.245 26 A CA 0.973 53.017 52.037 0.011 0.000 0.608 26 A CB -0.557 18.462 19.000 0.031 0.000 0.896 26 A HN 0.219 nan 8.150 nan 0.000 0.457 27 R N 1.273 121.792 120.500 0.031 0.000 3.641 27 R HA 0.185 4.525 4.340 0.000 0.000 0.189 27 R C -0.576 175.749 176.300 0.042 0.000 1.706 27 R CA 0.605 56.719 56.100 0.023 0.000 1.311 27 R CB -1.447 28.866 30.300 0.022 0.000 1.330 27 R HN 0.772 nan 8.270 nan 0.000 0.727 28 N N -1.210 117.521 118.700 0.052 0.000 2.565 28 N HA -0.115 4.625 4.740 0.000 0.000 0.236 28 N C -0.503 175.115 175.510 0.181 0.000 1.542 28 N CA 0.155 53.260 53.050 0.092 0.000 2.933 28 N CB -0.048 38.498 38.487 0.098 0.000 1.489 28 N HN 0.312 nan 8.380 nan 0.000 1.057 29 F N 0.032 119.929 119.950 -0.088 0.000 1.747 29 F HA 0.327 4.854 4.527 -0.000 0.000 0.242 29 F C 0.538 176.211 175.800 -0.211 0.000 1.246 29 F CA -0.083 57.833 58.000 -0.141 0.000 1.300 29 F CB -0.359 38.542 39.000 -0.165 0.000 1.969 29 F HN -0.183 nan 8.300 nan 0.000 0.181 30 L N 1.706 122.778 121.223 -0.250 0.000 1.955 30 L HA -0.105 4.235 4.340 0.000 0.000 0.213 30 L C 1.534 178.233 176.870 -0.285 0.000 1.072 30 L CA 1.764 56.389 54.840 -0.359 0.000 0.755 30 L CB -1.271 40.618 42.059 -0.282 0.000 0.888 30 L HN 0.193 nan 8.230 nan 0.000 0.432 31 V N -3.161 116.646 119.914 -0.178 0.000 4.037 31 V HA 0.088 4.208 4.120 0.000 0.000 0.263 31 V C -1.793 174.214 176.094 -0.146 0.000 0.880 31 V CA -1.168 61.049 62.300 -0.138 0.000 0.823 31 V CB -1.707 30.066 31.823 -0.084 0.000 1.171 31 V HN 0.166 nan 8.190 nan 0.000 0.378 32 P HA -0.189 nan 4.420 nan 0.000 0.019 32 P C 0.015 177.235 177.300 -0.133 0.000 0.520 32 P CA 1.983 65.028 63.100 -0.091 0.000 1.030 32 P CB -0.794 30.872 31.700 -0.057 0.000 1.886 33 Q N -0.308 119.391 119.800 -0.168 0.000 1.727 33 Q HA 0.110 4.450 4.340 0.000 0.000 0.142 33 Q C 0.405 176.261 176.000 -0.241 0.000 0.655 33 Q CA 0.467 56.136 55.803 -0.224 0.000 1.010 33 Q CB -0.868 27.663 28.738 -0.345 0.000 1.055 33 Q HN 0.400 nan 8.270 nan 0.000 0.705 34 G N 1.930 110.621 108.800 -0.182 0.000 2.220 34 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 34 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 34 G C 0.158 174.945 174.900 -0.188 0.000 0.791 34 G CA 1.002 46.005 45.100 -0.161 0.000 1.197 34 G HN 0.355 nan 8.290 nan 0.000 0.336 35 K N -0.504 119.777 120.400 -0.197 0.000 2.552 35 K HA 0.501 4.821 4.320 0.000 0.000 0.196 35 K C 0.682 177.182 176.600 -0.166 0.000 1.785 35 K CA 0.530 56.703 56.287 -0.192 0.000 1.076 35 K CB 0.761 33.111 32.500 -0.251 0.000 1.559 35 K HN 1.350 nan 8.250 nan 0.000 0.591 36 A N 0.332 123.055 122.820 -0.162 0.000 2.493 36 A HA 0.749 5.069 4.320 0.000 0.000 0.300 36 A C -1.878 175.638 177.584 -0.114 0.000 1.152 36 A CA -0.439 51.516 52.037 -0.137 0.000 0.643 36 A CB 1.776 20.712 19.000 -0.107 0.000 1.316 36 A HN -0.032 nan 8.150 nan 0.000 0.469 37 V N 0.113 119.979 119.914 -0.080 0.000 2.950 37 V HA 0.605 4.725 4.120 0.000 0.000 0.295 37 V C -3.001 173.090 176.094 -0.005 0.000 1.297 37 V CA -1.657 60.619 62.300 -0.040 0.000 0.962 37 V CB 2.312 34.123 31.823 -0.020 0.000 1.081 37 V HN 0.754 nan 8.190 nan 0.000 0.432 38 P HA 0.022 nan 4.420 nan 0.000 0.265 38 P C -0.253 177.068 177.300 0.035 0.000 1.167 38 P CA 0.726 63.835 63.100 0.015 0.000 0.760 38 P CB 0.423 32.129 31.700 0.009 0.000 0.783 39 A N 2.497 125.339 122.820 0.037 0.000 3.118 39 A HA 0.166 4.486 4.320 0.000 0.000 0.256 39 A C 1.138 178.747 177.584 0.043 0.000 1.667 39 A CA 0.048 52.116 52.037 0.052 0.000 1.338 39 A CB -1.206 17.822 19.000 0.047 0.000 1.127 39 A HN 0.541 nan 8.150 nan 0.000 0.634 40 T N -2.042 112.534 114.554 0.037 0.000 3.584 40 T HA 0.114 4.464 4.350 0.000 0.000 0.252 40 T C 1.004 175.718 174.700 0.024 0.000 1.103 40 T CA 0.430 62.543 62.100 0.023 0.000 0.977 40 T CB -0.765 68.109 68.868 0.010 0.000 1.044 40 T HN 0.710 nan 8.240 nan 0.000 0.589 41 K N 0.305 120.725 120.400 0.033 0.000 7.952 41 K HA -0.385 3.935 4.320 0.000 0.000 0.482 41 K C 1.522 178.140 176.600 0.030 0.000 0.374 41 K CA 2.232 58.538 56.287 0.031 0.000 1.938 41 K CB -1.403 31.111 32.500 0.023 0.000 0.742 41 K HN 0.513 nan 8.250 nan 0.000 0.896 42 K N 1.338 121.753 120.400 0.025 0.000 2.218 42 K HA -0.150 4.170 4.320 0.000 0.000 0.205 42 K C 1.299 177.925 176.600 0.045 0.000 1.046 42 K CA 2.174 58.480 56.287 0.033 0.000 0.933 42 K CB -0.121 32.397 32.500 0.030 0.000 0.728 42 K HN 0.449 nan 8.250 nan 0.000 0.454 43 N N 0.810 119.516 118.700 0.011 0.000 2.387 43 N HA 0.008 4.748 4.740 0.000 0.000 0.176 43 N C 1.832 177.370 175.510 0.046 0.000 1.022 43 N CA 0.871 53.889 53.050 -0.054 0.000 0.883 43 N CB -0.032 38.444 38.487 -0.019 0.000 1.019 43 N HN 0.330 nan 8.380 nan 0.000 0.435 44 I N -0.484 120.138 120.570 0.087 0.000 3.241 44 I HA -0.033 4.137 4.170 0.000 0.000 0.280 44 I C 0.681 176.850 176.117 0.086 0.000 1.320 44 I CA 1.245 62.611 61.300 0.111 0.000 1.413 44 I CB -0.139 37.910 38.000 0.082 0.000 1.060 44 I HN 0.054 nan 8.210 nan 0.000 0.500 45 E N 0.399 120.634 120.200 0.059 0.000 2.391 45 E HA 0.080 4.430 4.350 0.000 0.000 0.206 45 E C 1.674 178.278 176.600 0.008 0.000 0.851 45 E CA 0.177 56.594 56.400 0.029 0.000 1.059 45 E CB -0.168 29.533 29.700 0.002 0.000 1.065 45 E HN 0.465 nan 8.360 nan 0.000 0.512 46 F N 0.430 120.247 119.950 -0.223 0.000 2.216 46 F HA -0.113 4.414 4.527 0.000 0.000 0.300 46 F C 0.673 176.191 175.800 -0.469 0.000 1.085 46 F CA 0.965 58.711 58.000 -0.425 0.000 1.326 46 F CB 0.337 38.924 39.000 -0.689 0.000 1.027 46 F HN -0.070 nan 8.300 nan 0.000 0.497 47 F N -0.478 119.646 119.950 0.291 0.000 2.855 47 F HA 0.238 4.765 4.527 -0.000 0.000 0.317 47 F C 1.346 177.202 175.800 0.094 0.000 1.169 47 F CA -0.406 57.696 58.000 0.171 0.000 1.299 47 F CB -0.134 38.925 39.000 0.098 0.000 0.962 47 F HN -0.031 nan 8.300 nan 0.000 0.506 48 E N 0.008 120.319 120.200 0.184 0.000 2.444 48 E HA 0.266 4.616 4.350 0.000 0.000 0.209 48 E C 2.061 178.701 176.600 0.067 0.000 0.806 48 E CA 0.706 57.173 56.400 0.112 0.000 1.240 48 E CB 0.465 30.213 29.700 0.080 0.000 1.238 48 E HN 0.185 nan 8.360 nan 0.000 0.591 49 A N 1.443 124.286 122.820 0.039 0.000 1.877 49 A HA -0.138 4.182 4.320 0.000 0.000 0.216 49 A C 2.233 179.831 177.584 0.023 0.000 1.186 49 A CA 1.645 53.683 52.037 0.002 0.000 0.620 49 A CB -0.478 18.488 19.000 -0.056 0.000 0.822 49 A HN 0.120 nan 8.150 nan 0.000 0.443 50 R N -0.307 120.229 120.500 0.059 0.000 2.103 50 R HA -0.128 4.212 4.340 0.000 0.000 0.242 50 R C 2.195 178.533 176.300 0.063 0.000 1.142 50 R CA 1.796 57.942 56.100 0.077 0.000 0.960 50 R CB -0.270 30.121 30.300 0.151 0.000 0.858 50 R HN 0.531 nan 8.270 nan 0.000 0.439 51 R N -0.809 119.734 120.500 0.072 0.000 2.341 51 R HA -0.040 4.300 4.340 0.000 0.000 0.213 51 R C 1.540 177.860 176.300 0.033 0.000 1.082 51 R CA 0.923 57.055 56.100 0.052 0.000 1.017 51 R CB 0.067 30.402 30.300 0.060 0.000 0.860 51 R HN 0.251 nan 8.270 nan 0.000 0.473 52 A N 0.866 123.701 122.820 0.026 0.000 2.011 52 A HA -0.004 4.316 4.320 0.000 0.000 0.204 52 A C 1.226 178.814 177.584 0.007 0.000 1.520 52 A CA -0.263 51.781 52.037 0.012 0.000 0.819 52 A CB 0.109 19.113 19.000 0.006 0.000 1.087 52 A HN 0.185 nan 8.150 nan 0.000 0.526 53 E N 0.685 120.887 120.200 0.004 0.000 2.860 53 E HA 0.216 4.566 4.350 0.000 0.000 0.318 53 E C -0.109 176.495 176.600 0.007 0.000 1.481 53 E CA 0.095 56.494 56.400 -0.001 0.000 1.613 53 E CB -0.220 29.473 29.700 -0.012 0.000 1.279 53 E HN 0.369 nan 8.360 nan 0.000 0.489 54 L N -0.156 121.072 121.223 0.008 0.000 1.330 54 L HA -0.079 4.261 4.340 0.000 0.000 0.038 54 L C 1.018 177.893 176.870 0.008 0.000 1.656 54 L CA 0.410 55.257 54.840 0.011 0.000 1.034 54 L CB -0.711 41.361 42.059 0.021 0.000 1.964 54 L HN 0.238 nan 8.230 nan 0.000 0.408 55 E N 0.643 120.851 120.200 0.013 0.000 2.396 55 E HA -0.039 4.311 4.350 0.000 0.000 0.200 55 E C 1.086 177.689 176.600 0.005 0.000 1.023 55 E CA 1.141 57.547 56.400 0.009 0.000 0.857 55 E CB 0.170 29.878 29.700 0.015 0.000 0.775 55 E HN 0.459 nan 8.360 nan 0.000 0.525 56 A N -0.130 122.693 122.820 0.005 0.000 2.600 56 A HA 0.159 4.479 4.320 0.000 0.000 0.252 56 A C 1.537 179.120 177.584 -0.002 0.000 1.200 56 A CA -0.207 51.831 52.037 0.001 0.000 0.981 56 A CB 0.482 19.483 19.000 0.003 0.000 1.207 56 A HN -0.054 nan 8.150 nan 0.000 0.577 57 K N 0.136 120.535 120.400 -0.002 0.000 2.267 57 K HA 0.381 4.701 4.320 0.000 0.000 0.213 57 K C 1.297 177.893 176.600 -0.007 0.000 1.060 57 K CA 0.816 57.100 56.287 -0.004 0.000 0.935 57 K CB -0.391 32.107 32.500 -0.004 0.000 1.096 57 K HN 0.235 nan 8.250 nan 0.000 0.468 58 L N 0.980 122.199 121.223 -0.006 0.000 2.395 58 L HA 0.176 4.516 4.340 0.000 0.000 0.218 58 L C 1.878 178.740 176.870 -0.014 0.000 1.130 58 L CA 0.752 55.587 54.840 -0.009 0.000 0.826 58 L CB -0.295 41.761 42.059 -0.006 0.000 0.941 58 L HN 0.238 nan 8.230 nan 0.000 0.451 59 A N -0.338 122.475 122.820 -0.012 0.000 2.235 59 A HA -0.114 4.206 4.320 0.000 0.000 0.208 59 A C 2.108 179.682 177.584 -0.018 0.000 1.172 59 A CA 0.914 52.941 52.037 -0.015 0.000 0.786 59 A CB -0.159 18.835 19.000 -0.010 0.000 0.804 59 A HN 0.469 nan 8.150 nan 0.000 0.479 60 E N -1.006 119.184 120.200 -0.016 0.000 2.399 60 E HA 0.065 4.415 4.350 0.000 0.000 0.205 60 E C 0.913 177.501 176.600 -0.019 0.000 0.906 60 E CA 0.338 56.729 56.400 -0.016 0.000 0.998 60 E CB 0.431 30.125 29.700 -0.010 0.000 1.002 60 E HN 0.184 nan 8.360 nan 0.000 0.501 61 V N 2.413 122.316 119.914 -0.019 0.000 3.383 61 V HA -0.177 3.943 4.120 0.000 0.000 0.272 61 V C 2.071 178.146 176.094 -0.031 0.000 1.181 61 V CA 1.188 63.476 62.300 -0.020 0.000 1.171 61 V CB -0.620 31.194 31.823 -0.016 0.000 0.800 61 V HN 0.387 nan 8.190 nan 0.000 0.515 62 L N -0.191 121.007 121.223 -0.042 0.000 2.131 62 L HA 0.368 4.708 4.340 0.000 0.000 0.206 62 L C 1.562 178.390 176.870 -0.070 0.000 1.087 62 L CA 1.413 56.212 54.840 -0.068 0.000 0.767 62 L CB -0.961 41.051 42.059 -0.078 0.000 0.917 62 L HN 0.035 nan 8.230 nan 0.000 0.441 63 A N 0.010 122.802 122.820 -0.047 0.000 2.666 63 A HA 0.727 5.047 4.320 0.000 0.000 0.312 63 A C 0.934 178.504 177.584 -0.023 0.000 1.471 63 A CA 0.279 52.295 52.037 -0.035 0.000 1.134 63 A CB -0.491 18.495 19.000 -0.023 0.000 1.129 63 A HN 0.591 nan 8.150 nan 0.000 0.539 64 A N 1.448 124.254 122.820 -0.023 0.000 2.606 64 A HA 0.627 4.947 4.320 0.000 0.000 0.230 64 A C 0.847 178.430 177.584 -0.001 0.000 1.279 64 A CA 0.749 52.779 52.037 -0.010 0.000 1.010 64 A CB 0.301 19.295 19.000 -0.010 0.000 1.271 64 A HN 1.756 nan 8.150 nan 0.000 0.584 65 A N 0.907 123.726 122.820 -0.003 0.000 3.266 65 A HA 0.501 4.821 4.320 0.000 0.000 0.310 65 A C -0.331 177.263 177.584 0.016 0.000 1.066 65 A CA -0.527 51.519 52.037 0.014 0.000 0.839 65 A CB -0.609 18.408 19.000 0.028 0.000 1.192 65 A HN 0.248 nan 8.150 nan 0.000 0.496 66 N N 1.601 120.311 118.700 0.016 0.000 2.223 66 N HA 0.154 4.894 4.740 0.000 0.000 0.271 66 N C 1.213 176.748 175.510 0.042 0.000 1.315 66 N CA 1.597 54.660 53.050 0.022 0.000 0.835 66 N CB 0.189 38.691 38.487 0.024 0.000 1.066 66 N HN 1.622 nan 8.380 nan 0.000 0.486 67 A N 3.460 126.310 122.820 0.050 0.000 3.408 67 A HA -0.339 3.981 4.320 0.000 0.000 0.269 67 A C 1.695 179.331 177.584 0.086 0.000 1.124 67 A CA 1.989 54.076 52.037 0.083 0.000 0.999 67 A CB -1.943 17.121 19.000 0.107 0.000 1.067 67 A HN 1.079 nan 8.150 nan 0.000 0.815 68 R N -2.965 117.577 120.500 0.070 0.000 4.163 68 R HA -0.309 4.031 4.340 0.000 0.000 0.414 68 R C 0.521 176.865 176.300 0.072 0.000 0.812 68 R CA 2.628 58.775 56.100 0.080 0.000 1.753 68 R CB -2.297 28.071 30.300 0.114 0.000 2.368 68 R HN 2.225 nan 8.270 nan 0.000 0.471 69 A N 1.717 124.585 122.820 0.079 0.000 2.922 69 A HA 0.315 4.635 4.320 0.000 0.000 0.298 69 A C 0.940 178.556 177.584 0.054 0.000 1.588 69 A CA -0.033 52.046 52.037 0.069 0.000 1.288 69 A CB 0.128 19.178 19.000 0.083 0.000 1.130 69 A HN 0.541 nan 8.150 nan 0.000 0.557 70 E N 1.588 121.814 120.200 0.043 0.000 2.023 70 E HA -0.084 4.266 4.350 0.000 0.000 0.195 70 E C 1.205 177.822 176.600 0.028 0.000 0.964 70 E CA 1.041 57.461 56.400 0.034 0.000 0.845 70 E CB -0.071 29.646 29.700 0.028 0.000 0.813 70 E HN 0.792 nan 8.360 nan 0.000 0.476 71 K N 1.048 121.462 120.400 0.024 0.000 2.476 71 K HA 0.168 4.488 4.320 0.000 0.000 0.196 71 K C 1.136 177.747 176.600 0.019 0.000 1.025 71 K CA 0.175 56.474 56.287 0.019 0.000 1.138 71 K CB 0.116 32.625 32.500 0.015 0.000 0.860 71 K HN 0.146 nan 8.250 nan 0.000 0.515 72 I N 3.229 123.814 120.570 0.024 0.000 3.837 72 I HA -0.002 4.168 4.170 0.000 0.000 0.332 72 I C -0.121 176.012 176.117 0.026 0.000 1.484 72 I CA -0.407 60.907 61.300 0.024 0.000 1.223 72 I CB -0.255 37.761 38.000 0.028 0.000 1.257 72 I HN 0.264 nan 8.210 nan 0.000 0.421 73 N N 0.979 119.692 118.700 0.022 0.000 2.314 73 N HA 0.120 4.860 4.740 0.000 0.000 0.200 73 N C 0.394 175.913 175.510 0.014 0.000 1.135 73 N CA 0.267 53.330 53.050 0.021 0.000 0.835 73 N CB 0.603 39.102 38.487 0.021 0.000 0.989 73 N HN 0.200 nan 8.380 nan 0.000 0.478 74 A N 0.293 123.121 122.820 0.012 0.000 2.674 74 A HA 0.588 4.908 4.320 0.000 0.000 0.286 74 A C -0.219 177.369 177.584 0.006 0.000 0.980 74 A CA -0.652 51.390 52.037 0.007 0.000 1.028 74 A CB -0.496 18.508 19.000 0.006 0.000 1.199 74 A HN 0.194 nan 8.150 nan 0.000 0.499 75 L N -1.854 119.373 121.223 0.008 0.000 0.656 75 L HA -0.203 4.137 4.340 0.000 0.000 0.356 75 L C -0.030 176.842 176.870 0.003 0.000 1.039 75 L CA 1.018 55.861 54.840 0.005 0.000 1.223 75 L CB -0.508 41.551 42.059 0.001 0.000 0.108 75 L HN 0.551 nan 8.230 nan 0.000 0.102 76 E N -1.105 119.095 120.200 -0.000 0.000 2.288 76 E HA 0.569 4.919 4.350 0.000 0.000 0.268 76 E C -1.079 175.518 176.600 -0.005 0.000 0.885 76 E CA -0.378 56.020 56.400 -0.003 0.000 0.767 76 E CB 1.798 31.494 29.700 -0.006 0.000 1.220 76 E HN 0.504 nan 8.360 nan 0.000 0.427 77 T N 2.039 116.590 114.554 -0.005 0.000 2.866 77 T HA 0.130 4.480 4.350 0.000 0.000 0.293 77 T C 0.153 174.849 174.700 -0.007 0.000 1.005 77 T CA 0.271 62.368 62.100 -0.005 0.000 1.162 77 T CB -0.197 68.669 68.868 -0.004 0.000 0.968 77 T HN 0.393 nan 8.240 nan 0.000 0.530 78 V N 2.943 122.854 119.914 -0.006 0.000 2.276 78 V HA 0.179 4.299 4.120 0.000 0.000 0.249 78 V C 1.305 177.396 176.094 -0.006 0.000 1.160 78 V CA -0.434 61.862 62.300 -0.006 0.000 1.042 78 V CB -0.542 31.278 31.823 -0.005 0.000 1.224 78 V HN 0.900 nan 8.190 nan 0.000 0.496 79 T N 4.091 118.641 114.554 -0.008 0.000 2.684 79 T HA -0.040 4.310 4.350 0.000 0.000 0.267 79 T C 1.303 176.000 174.700 -0.005 0.000 1.036 79 T CA 2.175 64.271 62.100 -0.006 0.000 1.148 79 T CB -0.063 68.800 68.868 -0.008 0.000 0.863 79 T HN 0.602 nan 8.240 nan 0.000 0.436 80 I N -1.527 119.040 120.570 -0.006 0.000 3.489 80 I HA 0.588 4.758 4.170 0.000 0.000 0.273 80 I C 0.891 177.007 176.117 -0.001 0.000 0.979 80 I CA 0.445 61.743 61.300 -0.003 0.000 2.160 80 I CB -0.172 37.826 38.000 -0.003 0.000 1.637 80 I HN 0.290 nan 8.210 nan 0.000 0.449 81 A N 0.790 123.608 122.820 -0.003 0.000 4.246 81 A HA 0.416 4.736 4.320 0.000 0.000 0.085 81 A C -0.210 177.372 177.584 -0.003 0.000 1.338 81 A CA 0.845 52.882 52.037 0.000 0.000 2.088 81 A CB -0.390 18.614 19.000 0.006 0.000 2.420 81 A HN 0.519 nan 8.150 nan 0.000 1.073 82 S N -1.273 114.429 115.700 0.003 0.000 2.752 82 S HA 0.509 4.979 4.470 0.000 0.000 0.242 82 S C -0.188 174.417 174.600 0.007 0.000 0.914 82 S CA 1.008 59.208 58.200 -0.000 0.000 1.427 82 S CB 0.064 63.263 63.200 -0.003 0.000 1.244 82 S HN 1.568 nan 8.310 nan 0.000 0.655 83 K N -0.300 120.109 120.400 0.015 0.000 8.247 83 K HA 0.431 4.751 4.320 0.000 0.000 1.057 83 K C -0.324 176.298 176.600 0.036 0.000 2.042 83 K CA 0.634 56.937 56.287 0.026 0.000 1.093 83 K CB -1.467 31.049 32.500 0.025 0.000 2.064 83 K HN 1.246 nan 8.250 nan 0.000 0.348 84 A N -1.228 121.624 122.820 0.054 0.000 4.056 84 A HA 0.901 5.221 4.320 0.000 0.000 0.277 84 A C -0.158 177.493 177.584 0.112 0.000 1.037 84 A CA 0.747 52.824 52.037 0.068 0.000 0.572 84 A CB 0.290 19.321 19.000 0.052 0.000 1.685 84 A HN 1.871 nan 8.150 nan 0.000 0.799 85 G N -1.754 107.111 108.800 0.108 0.000 2.356 85 G HA2 0.465 4.425 3.960 0.000 0.000 0.266 85 G HA3 0.465 4.425 3.960 0.000 0.000 0.266 85 G C -1.351 173.597 174.900 0.079 0.000 1.312 85 G CA 0.711 45.889 45.100 0.130 0.000 0.922 85 G HN 1.483 nan 8.290 nan 0.000 0.480 86 D N 1.300 121.721 120.400 0.035 0.000 2.706 86 D HA -0.126 4.514 4.640 0.000 0.000 0.230 86 D C 0.539 176.832 176.300 -0.013 0.000 1.184 86 D CA 1.754 55.746 54.000 -0.013 0.000 0.628 86 D CB -0.863 39.980 40.800 0.071 0.000 1.019 86 D HN 0.795 nan 8.370 nan 0.000 0.415 87 E N -1.265 118.918 120.200 -0.028 0.000 2.023 87 E HA -0.190 4.160 4.350 0.000 0.000 0.164 87 E C 1.336 177.935 176.600 -0.002 0.000 1.456 87 E CA 0.723 57.112 56.400 -0.018 0.000 0.617 87 E CB -1.190 28.492 29.700 -0.031 0.000 1.042 87 E HN 0.757 nan 8.360 nan 0.000 0.301 88 G N 0.731 109.537 108.800 0.010 0.000 2.799 88 G HA2 -0.284 3.676 3.960 0.000 0.000 0.200 88 G HA3 -0.284 3.676 3.960 0.000 0.000 0.200 88 G C 0.510 175.426 174.900 0.028 0.000 1.206 88 G CA 0.185 45.295 45.100 0.016 0.000 0.827 88 G HN 0.383 nan 8.290 nan 0.000 0.511 89 K N -0.084 120.337 120.400 0.034 0.000 2.976 89 K HA 0.723 5.043 4.320 0.000 0.000 0.335 89 K C -0.482 176.158 176.600 0.067 0.000 0.990 89 K CA -0.319 55.997 56.287 0.049 0.000 1.231 89 K CB 0.093 32.625 32.500 0.052 0.000 1.331 89 K HN 0.164 nan 8.250 nan 0.000 0.556 90 L N 0.051 121.326 121.223 0.086 0.000 2.354 90 L HA 0.360 4.700 4.340 0.000 0.000 0.264 90 L C -0.257 176.723 176.870 0.183 0.000 1.008 90 L CA -0.033 54.871 54.840 0.106 0.000 0.819 90 L CB 1.748 43.844 42.059 0.062 0.000 1.339 90 L HN 0.788 nan 8.230 nan 0.000 0.420 91 F N -0.502 119.450 119.950 0.003 0.000 2.637 91 F HA 0.494 5.021 4.527 0.000 0.000 0.342 91 F C 0.946 176.746 175.800 0.001 0.000 0.822 91 F CA 0.178 58.179 58.000 0.002 0.000 1.046 91 F CB 0.262 39.263 39.000 0.002 0.000 0.921 91 F HN 0.469 nan 8.300 nan 0.000 0.649 92 G N 1.651 110.460 108.800 0.016 0.000 2.503 92 G HA2 0.417 4.377 3.960 0.000 0.000 0.257 92 G HA3 0.417 4.377 3.960 0.000 0.000 0.257 92 G C -0.589 174.246 174.900 -0.108 0.000 1.214 92 G CA 0.327 45.383 45.100 -0.073 0.000 0.839 92 G HN 0.450 nan 8.290 nan 0.000 0.559 93 S N 0.045 115.677 115.700 -0.114 0.000 2.677 93 S HA 0.637 5.107 4.470 0.000 0.000 0.304 93 S C -0.269 174.302 174.600 -0.048 0.000 1.108 93 S CA -0.988 57.159 58.200 -0.087 0.000 0.944 93 S CB 1.698 64.832 63.200 -0.111 0.000 1.127 93 S HN 0.378 nan 8.310 nan 0.000 0.511 94 I N 2.683 123.231 120.570 -0.037 0.000 2.308 94 I HA 0.287 4.457 4.170 0.000 0.000 0.293 94 I C 1.468 177.573 176.117 -0.019 0.000 1.078 94 I CA 0.068 61.355 61.300 -0.022 0.000 1.292 94 I CB -0.306 37.684 38.000 -0.016 0.000 1.423 94 I HN 1.002 nan 8.210 nan 0.000 0.493 95 G N 4.167 112.958 108.800 -0.016 0.000 2.785 95 G HA2 -0.057 3.903 3.960 0.000 0.000 0.256 95 G HA3 -0.057 3.903 3.960 0.000 0.000 0.256 95 G C 0.788 175.686 174.900 -0.005 0.000 1.248 95 G CA -0.269 44.825 45.100 -0.011 0.000 0.914 95 G HN 0.595 nan 8.290 nan 0.000 0.580 96 T N -0.537 114.016 114.554 -0.001 0.000 3.496 96 T HA 0.147 4.497 4.350 0.000 0.000 0.253 96 T C 0.848 175.553 174.700 0.008 0.000 1.134 96 T CA 0.476 62.581 62.100 0.007 0.000 0.993 96 T CB -0.555 68.317 68.868 0.006 0.000 1.018 96 T HN 0.464 nan 8.240 nan 0.000 0.571 97 R N 0.272 120.773 120.500 0.001 0.000 2.488 97 R HA 0.147 4.487 4.340 0.000 0.000 0.215 97 R C -0.910 175.381 176.300 -0.014 0.000 1.293 97 R CA -0.149 55.948 56.100 -0.004 0.000 1.343 97 R CB 0.056 30.354 30.300 -0.003 0.000 1.425 97 R HN 0.023 nan 8.270 nan 0.000 0.788 98 D N -0.117 120.271 120.400 -0.019 0.000 2.636 98 D HA 0.236 4.876 4.640 0.000 0.000 0.270 98 D C 0.542 176.820 176.300 -0.036 0.000 1.430 98 D CA 0.039 54.025 54.000 -0.024 0.000 0.796 98 D CB 0.669 41.459 40.800 -0.016 0.000 1.117 98 D HN 0.140 nan 8.370 nan 0.000 0.480 99 I N 0.292 120.826 120.570 -0.059 0.000 4.082 99 I HA 0.313 4.483 4.170 0.000 0.000 0.337 99 I C 1.767 177.813 176.117 -0.118 0.000 1.352 99 I CA 0.312 61.558 61.300 -0.089 0.000 1.097 99 I CB 0.173 38.099 38.000 -0.123 0.000 1.048 99 I HN 0.094 nan 8.210 nan 0.000 0.393 100 A N 1.477 124.239 122.820 -0.097 0.000 1.924 100 A HA -0.100 4.220 4.320 0.000 0.000 0.211 100 A C 1.832 179.382 177.584 -0.057 0.000 1.198 100 A CA 1.179 53.162 52.037 -0.090 0.000 0.657 100 A CB -0.341 18.614 19.000 -0.074 0.000 0.852 100 A HN 0.417 nan 8.150 nan 0.000 0.454 101 D N 1.585 121.960 120.400 -0.042 0.000 3.048 101 D HA -0.329 4.311 4.640 0.000 0.000 0.192 101 D C 1.656 177.941 176.300 -0.026 0.000 1.125 101 D CA 2.612 56.595 54.000 -0.027 0.000 0.878 101 D CB -1.115 39.673 40.800 -0.020 0.000 0.924 101 D HN 0.485 nan 8.370 nan 0.000 0.496 102 A N 0.500 123.302 122.820 -0.030 0.000 1.823 102 A HA 0.087 4.407 4.320 0.000 0.000 0.214 102 A C 1.984 179.550 177.584 -0.030 0.000 1.225 102 A CA 1.863 53.884 52.037 -0.025 0.000 0.604 102 A CB -0.850 18.136 19.000 -0.024 0.000 0.878 102 A HN 0.647 nan 8.150 nan 0.000 0.450 103 V N -1.569 118.319 119.914 -0.043 0.000 2.159 103 V HA 0.251 4.371 4.120 0.000 0.000 0.296 103 V C 0.754 176.819 176.094 -0.048 0.000 1.762 103 V CA 1.235 63.508 62.300 -0.045 0.000 1.708 103 V CB -1.174 30.613 31.823 -0.061 0.000 1.484 103 V HN 0.380 nan 8.190 nan 0.000 0.512 104 T N 1.232 115.765 114.554 -0.035 0.000 3.145 104 T HA 0.602 4.952 4.350 0.000 0.000 0.255 104 T C 1.069 175.756 174.700 -0.021 0.000 1.039 104 T CA 0.812 62.893 62.100 -0.031 0.000 0.928 104 T CB 0.116 68.968 68.868 -0.026 0.000 1.029 104 T HN 0.913 nan 8.240 nan 0.000 0.554 105 A N -0.765 122.044 122.820 -0.019 0.000 2.631 105 A HA 0.800 5.120 4.320 0.000 0.000 0.258 105 A C 1.299 178.877 177.584 -0.009 0.000 1.027 105 A CA 0.452 52.482 52.037 -0.012 0.000 1.015 105 A CB -0.330 18.664 19.000 -0.009 0.000 1.206 105 A HN 0.422 nan 8.150 nan 0.000 0.556 106 A N 0.529 123.342 122.820 -0.012 0.000 2.618 106 A HA 0.542 4.862 4.320 0.000 0.000 0.199 106 A C 1.834 179.417 177.584 -0.002 0.000 1.666 106 A CA 1.168 53.201 52.037 -0.007 0.000 0.621 106 A CB -1.396 17.599 19.000 -0.009 0.000 1.172 106 A HN 0.998 nan 8.150 nan 0.000 0.489 107 G N -1.161 107.639 108.800 -0.000 0.000 2.611 107 G HA2 0.322 4.282 3.960 0.000 0.000 0.147 107 G HA3 0.322 4.282 3.960 0.000 0.000 0.147 107 G C 0.286 175.188 174.900 0.004 0.000 1.798 107 G CA 0.911 46.015 45.100 0.007 0.000 0.973 107 G HN 0.654 nan 8.290 nan 0.000 0.416 108 V N 0.093 120.011 119.914 0.007 0.000 2.834 108 V HA 0.372 4.492 4.120 0.000 0.000 0.313 108 V C -0.276 175.819 176.094 0.001 0.000 1.060 108 V CA -0.609 61.694 62.300 0.005 0.000 0.989 108 V CB 1.731 33.560 31.823 0.009 0.000 1.041 108 V HN 0.592 nan 8.190 nan 0.000 0.459 109 E N 1.219 121.418 120.200 -0.001 0.000 2.197 109 E HA 0.568 4.918 4.350 0.000 0.000 0.281 109 E C -0.447 176.153 176.600 0.000 0.000 0.995 109 E CA -0.290 56.108 56.400 -0.004 0.000 0.808 109 E CB 1.942 31.639 29.700 -0.005 0.000 1.093 109 E HN 0.607 nan 8.360 nan 0.000 0.394 110 V N -0.858 119.055 119.914 -0.001 0.000 3.247 110 V HA 0.964 5.084 4.120 0.000 0.000 0.310 110 V C -1.229 174.867 176.094 0.005 0.000 1.409 110 V CA -0.598 61.706 62.300 0.007 0.000 1.013 110 V CB 1.613 33.447 31.823 0.019 0.000 1.118 110 V HN 0.659 nan 8.190 nan 0.000 0.480 111 A N 0.890 123.718 122.820 0.014 0.000 2.001 111 A HA 0.645 4.965 4.320 0.000 0.000 0.259 111 A C -0.799 176.799 177.584 0.022 0.000 1.410 111 A CA -0.621 51.423 52.037 0.012 0.000 1.208 111 A CB -0.123 18.880 19.000 0.004 0.000 1.163 111 A HN 0.798 nan 8.150 nan 0.000 0.651 112 K N -0.186 120.240 120.400 0.042 0.000 2.522 112 K HA 0.690 5.010 4.320 0.000 0.000 0.275 112 K C -0.273 176.375 176.600 0.081 0.000 1.006 112 K CA -0.168 56.148 56.287 0.049 0.000 0.890 112 K CB 1.900 34.426 32.500 0.043 0.000 1.475 112 K HN 0.897 nan 8.250 nan 0.000 0.441 113 S N -0.644 115.095 115.700 0.065 0.000 2.222 113 S HA 0.219 4.689 4.470 0.000 0.000 0.173 113 S C -0.501 174.136 174.600 0.063 0.000 1.466 113 S CA -0.671 57.577 58.200 0.080 0.000 1.184 113 S CB -0.318 62.911 63.200 0.047 0.000 1.168 113 S HN 0.456 nan 8.310 nan 0.000 0.475 114 E N 2.483 122.723 120.200 0.066 0.000 2.053 114 E HA 0.100 4.450 4.350 0.000 0.000 0.297 114 E C 0.528 177.113 176.600 -0.025 0.000 1.173 114 E CA -0.374 56.008 56.400 -0.030 0.000 1.219 114 E CB -0.147 29.464 29.700 -0.149 0.000 1.103 114 E HN 0.713 nan 8.360 nan 0.000 0.476 115 V N 0.141 120.066 119.914 0.018 0.000 2.694 115 V HA -0.026 4.094 4.120 0.000 0.000 0.306 115 V C 1.131 177.226 176.094 0.001 0.000 1.054 115 V CA 0.141 62.462 62.300 0.034 0.000 1.161 115 V CB 1.309 33.147 31.823 0.025 0.000 0.916 115 V HN 0.561 nan 8.190 nan 0.000 0.490 116 R N 3.120 123.635 120.500 0.024 0.000 2.257 116 R HA 0.425 4.765 4.340 0.000 0.000 0.195 116 R C 0.412 176.727 176.300 0.025 0.000 0.921 116 R CA -0.177 55.929 56.100 0.010 0.000 1.069 116 R CB 0.268 30.577 30.300 0.014 0.000 1.115 116 R HN 0.734 nan 8.270 nan 0.000 0.571 117 L N 4.099 125.342 121.223 0.033 0.000 2.321 117 L HA 0.416 4.756 4.340 0.000 0.000 0.272 117 L C -1.836 175.039 176.870 0.008 0.000 1.050 117 L CA -1.818 53.035 54.840 0.020 0.000 0.893 117 L CB 1.885 43.955 42.059 0.019 0.000 1.272 117 L HN 0.088 nan 8.230 nan 0.000 0.435 118 P HA 0.011 nan 4.420 nan 0.000 0.277 118 P C -0.413 176.883 177.300 -0.006 0.000 1.617 118 P CA 0.243 63.343 63.100 -0.001 0.000 0.829 118 P CB -0.098 31.602 31.700 -0.001 0.000 1.774 119 N N -0.030 118.665 118.700 -0.009 0.000 2.592 119 N HA 0.395 5.135 4.740 0.000 0.000 0.292 119 N C 1.292 176.790 175.510 -0.021 0.000 1.260 119 N CA -0.488 52.553 53.050 -0.015 0.000 0.910 119 N CB 0.443 38.919 38.487 -0.018 0.000 1.257 119 N HN -0.114 nan 8.380 nan 0.000 0.569 120 G N -0.463 108.322 108.800 -0.025 0.000 3.094 120 G HA2 0.144 4.104 3.960 0.000 0.000 0.208 120 G HA3 0.144 4.104 3.960 0.000 0.000 0.208 120 G C -0.253 174.623 174.900 -0.040 0.000 1.189 120 G CA 0.446 45.527 45.100 -0.032 0.000 0.856 120 G HN 1.168 nan 8.290 nan 0.000 0.510 121 V N -2.302 117.587 119.914 -0.040 0.000 4.955 121 V HA -0.237 3.883 4.120 0.000 0.000 0.387 121 V C 0.243 176.298 176.094 -0.066 0.000 0.686 121 V CA -0.924 61.344 62.300 -0.054 0.000 1.517 121 V CB -2.182 29.613 31.823 -0.045 0.000 1.817 121 V HN 0.159 nan 8.190 nan 0.000 0.470 122 L N 4.774 125.946 121.223 -0.086 0.000 2.653 122 L HA 0.128 4.468 4.340 0.000 0.000 0.288 122 L C 1.470 178.299 176.870 -0.068 0.000 1.243 122 L CA 1.310 56.101 54.840 -0.082 0.000 0.906 122 L CB -0.097 41.893 42.059 -0.115 0.000 1.154 122 L HN 0.753 nan 8.230 nan 0.000 0.498 123 R N 2.716 123.200 120.500 -0.026 0.000 2.346 123 R HA 0.437 4.777 4.340 0.000 0.000 0.309 123 R C -0.007 176.308 176.300 0.026 0.000 1.119 123 R CA -0.122 55.979 56.100 0.002 0.000 1.112 123 R CB 0.545 30.854 30.300 0.016 0.000 1.132 123 R HN 0.873 nan 8.270 nan 0.000 0.538 124 T N -3.522 111.059 114.554 0.045 0.000 2.597 124 T HA 0.112 4.462 4.350 0.000 0.000 0.247 124 T C 1.387 176.144 174.700 0.095 0.000 0.894 124 T CA 0.111 62.255 62.100 0.072 0.000 1.250 124 T CB 0.455 69.375 68.868 0.088 0.000 1.600 124 T HN 0.191 nan 8.240 nan 0.000 0.456 125 T N 0.306 114.926 114.554 0.109 0.000 2.427 125 T HA -0.006 4.344 4.350 0.000 0.000 0.244 125 T C 1.581 176.332 174.700 0.084 0.000 1.325 125 T CA 4.245 66.392 62.100 0.078 0.000 1.173 125 T CB -1.403 67.490 68.868 0.042 0.000 0.859 125 T HN 1.713 nan 8.240 nan 0.000 0.415 126 G N 0.751 109.634 108.800 0.138 0.000 4.386 126 G HA2 -0.012 3.948 3.960 0.000 0.000 0.185 126 G HA3 -0.012 3.948 3.960 0.000 0.000 0.185 126 G C -0.203 174.797 174.900 0.167 0.000 1.725 126 G CA 0.313 45.492 45.100 0.131 0.000 0.941 126 G HN 0.914 nan 8.290 nan 0.000 0.315 127 E N 1.400 121.623 120.200 0.038 0.000 2.217 127 E HA 0.561 4.912 4.350 0.000 0.000 0.279 127 E C -0.683 175.829 176.600 -0.148 0.000 1.068 127 E CA -0.102 56.290 56.400 -0.014 0.000 0.882 127 E CB 0.594 30.264 29.700 -0.052 0.000 1.039 127 E HN 0.599 nan 8.360 nan 0.000 0.418 128 H N 1.627 120.699 119.070 0.004 0.000 2.928 128 H HA 0.334 4.890 4.556 0.000 0.000 0.371 128 H C -1.062 174.271 175.328 0.009 0.000 1.186 128 H CA -0.886 55.166 56.048 0.006 0.000 1.134 128 H CB 2.006 31.774 29.762 0.009 0.000 1.824 128 H HN 0.548 nan 8.280 nan 0.000 0.554 129 E N 1.982 122.262 120.200 0.134 0.000 2.580 129 E HA 0.202 4.552 4.350 0.000 0.000 0.248 129 E C 0.082 176.729 176.600 0.078 0.000 1.018 129 E CA -0.219 56.230 56.400 0.082 0.000 0.775 129 E CB 1.521 31.243 29.700 0.036 0.000 1.378 129 E HN 0.406 nan 8.360 nan 0.000 0.401 130 V N -0.039 119.932 119.914 0.095 0.000 2.523 130 V HA 0.178 4.298 4.120 0.000 0.000 0.226 130 V C 1.219 177.370 176.094 0.095 0.000 1.107 130 V CA 1.552 63.900 62.300 0.081 0.000 1.121 130 V CB -0.235 31.642 31.823 0.090 0.000 0.753 130 V HN 0.607 nan 8.190 nan 0.000 0.497 131 S N -1.636 114.175 115.700 0.186 0.000 5.361 131 S HA 0.180 4.650 4.470 0.000 0.000 0.140 131 S C 0.189 175.022 174.600 0.388 0.000 1.100 131 S CA 0.374 58.761 58.200 0.311 0.000 1.373 131 S CB -0.153 63.330 63.200 0.470 0.000 1.803 131 S HN 1.673 nan 8.310 nan 0.000 0.495 132 F N 1.735 121.764 119.950 0.132 0.000 2.183 132 F HA -0.042 4.485 4.527 0.000 0.000 0.318 132 F C -0.615 175.216 175.800 0.051 0.000 1.197 132 F CA 0.480 58.524 58.000 0.074 0.000 0.913 132 F CB -0.072 38.958 39.000 0.051 0.000 4.134 132 F HN 0.613 nan 8.300 nan 0.000 0.138 133 Q N 3.384 122.297 119.800 -1.478 0.000 2.402 133 Q HA 0.480 4.820 4.340 0.000 0.000 0.238 133 Q C 0.319 175.890 176.000 -0.716 0.000 1.126 133 Q CA 0.341 55.557 55.803 -0.978 0.000 0.904 133 Q CB 0.541 28.779 28.738 -0.833 0.000 1.357 133 Q HN 0.965 nan 8.270 nan 0.000 0.491 134 V N 0.634 120.395 119.914 -0.254 0.000 3.263 134 V HA 0.423 4.543 4.120 0.000 0.000 0.248 134 V C 0.484 176.499 176.094 -0.132 0.000 1.145 134 V CA 0.552 62.816 62.300 -0.060 0.000 1.107 134 V CB -0.478 31.394 31.823 0.082 0.000 0.797 134 V HN 0.800 nan 8.190 nan 0.000 0.467 135 H N -0.883 118.079 119.070 -0.181 0.000 2.838 135 H HA 0.321 4.877 4.556 -0.000 0.000 0.269 135 H C 0.408 175.615 175.328 -0.202 0.000 1.463 135 H CA 0.028 55.980 56.048 -0.159 0.000 1.141 135 H CB 1.011 30.704 29.762 -0.115 0.000 1.821 135 H HN 0.003 nan 8.280 nan 0.000 0.544 136 S N -0.100 115.656 115.700 0.094 0.000 2.786 136 S HA 0.005 4.475 4.470 0.000 0.000 0.223 136 S C 0.837 175.374 174.600 -0.105 0.000 0.956 136 S CA 1.358 59.539 58.200 -0.033 0.000 0.961 136 S CB 0.122 63.322 63.200 -0.001 0.000 0.784 136 S HN 0.593 nan 8.310 nan 0.000 0.519 137 E N 0.740 120.835 120.200 -0.175 0.000 3.407 137 E HA 0.096 4.446 4.350 0.000 0.000 0.276 137 E C 0.483 176.813 176.600 -0.451 0.000 1.206 137 E CA 0.545 56.810 56.400 -0.225 0.000 1.953 137 E CB -0.364 29.261 29.700 -0.126 0.000 2.046 137 E HN 0.284 nan 8.360 nan 0.000 0.950 138 V N -0.275 119.452 119.914 -0.312 0.000 3.816 138 V HA 0.449 4.569 4.120 0.000 0.000 0.281 138 V C 0.508 176.229 176.094 -0.621 0.000 1.027 138 V CA 0.129 62.271 62.300 -0.264 0.000 1.032 138 V CB -0.078 31.729 31.823 -0.028 0.000 1.226 138 V HN 0.277 nan 8.190 nan 0.000 0.448 139 F N -1.131 118.853 119.950 0.057 0.000 3.585 139 F HA 0.956 5.483 4.527 0.000 0.000 0.307 139 F C 0.269 176.121 175.800 0.086 0.000 1.405 139 F CA -0.153 57.888 58.000 0.068 0.000 0.986 139 F CB 0.545 39.578 39.000 0.055 0.000 1.695 139 F HN 0.985 nan 8.300 nan 0.000 0.470 140 A N 0.099 123.120 122.820 0.336 0.000 2.522 140 A HA 0.627 4.947 4.320 0.000 0.000 0.294 140 A C -2.070 175.606 177.584 0.153 0.000 1.001 140 A CA -0.979 51.178 52.037 0.201 0.000 0.642 140 A CB 1.466 20.575 19.000 0.182 0.000 1.326 140 A HN 0.696 nan 8.150 nan 0.000 0.435 141 K N -0.154 120.304 120.400 0.098 0.000 2.482 141 K HA 0.848 5.168 4.320 0.000 0.000 0.251 141 K C -0.589 176.037 176.600 0.043 0.000 0.936 141 K CA -0.452 55.874 56.287 0.066 0.000 0.791 141 K CB 2.240 34.767 32.500 0.045 0.000 1.213 141 K HN 1.949 nan 8.250 nan 0.000 0.428 142 V N -1.286 118.648 119.914 0.034 0.000 3.156 142 V HA 0.697 4.817 4.120 0.000 0.000 0.306 142 V C -1.101 175.001 176.094 0.014 0.000 1.468 142 V CA -0.947 61.363 62.300 0.016 0.000 1.047 142 V CB 0.979 32.805 31.823 0.004 0.000 1.078 142 V HN 0.944 nan 8.190 nan 0.000 0.468 143 I N -1.343 119.230 120.570 0.005 0.000 3.516 143 I HA 0.992 5.162 4.170 0.000 0.000 0.297 143 I C -0.755 175.365 176.117 0.005 0.000 1.139 143 I CA -1.416 59.887 61.300 0.006 0.000 1.020 143 I CB 1.939 39.936 38.000 -0.005 0.000 1.341 143 I HN 0.509 nan 8.210 nan 0.000 0.490 144 V N 2.161 122.081 119.914 0.010 0.000 2.524 144 V HA 0.468 4.588 4.120 0.000 0.000 0.297 144 V C -1.177 174.923 176.094 0.010 0.000 1.035 144 V CA -0.369 61.938 62.300 0.011 0.000 0.867 144 V CB 1.233 33.071 31.823 0.026 0.000 1.004 144 V HN 0.871 nan 8.190 nan 0.000 0.426 145 N N 4.235 122.938 118.700 0.005 0.000 2.444 145 N HA 0.518 5.258 4.740 0.000 0.000 0.262 145 N C -0.112 175.402 175.510 0.007 0.000 0.974 145 N CA -0.453 52.599 53.050 0.004 0.000 0.933 145 N CB 1.791 40.278 38.487 0.000 0.000 1.137 145 N HN 0.586 nan 8.380 nan 0.000 0.498 146 V N 1.520 121.441 119.914 0.011 0.000 3.893 146 V HA 0.386 4.506 4.120 0.000 0.000 0.284 146 V C 0.065 176.165 176.094 0.010 0.000 1.040 146 V CA -0.346 61.962 62.300 0.013 0.000 1.050 146 V CB 0.077 31.910 31.823 0.018 0.000 1.209 146 V HN 0.321 nan 8.190 nan 0.000 0.457 147 V N 0.547 120.468 119.914 0.011 0.000 2.525 147 V HA 0.689 4.809 4.120 0.000 0.000 0.299 147 V C 0.325 176.425 176.094 0.009 0.000 1.034 147 V CA 0.068 62.373 62.300 0.009 0.000 0.863 147 V CB 1.232 33.060 31.823 0.008 0.000 0.999 147 V HN 1.280 nan 8.190 nan 0.000 0.423 148 A N 4.745 127.569 122.820 0.007 0.000 3.094 148 A HA 0.739 5.059 4.320 0.000 0.000 0.288 148 A C 0.131 177.718 177.584 0.005 0.000 1.519 148 A CA -0.164 51.877 52.037 0.006 0.000 1.227 148 A CB -0.373 18.630 19.000 0.005 0.000 1.175 148 A HN 0.993 nan 8.150 nan 0.000 0.568 149 E N 0.000 120.203 120.200 0.006 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.403 56.400 0.005 0.000 0.976 149 E CB 0.000 29.702 29.700 0.004 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440