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 2z4n_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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 Q N 2.605 122.389 119.800 -0.026 0.000 2.080 2 Q HA 0.456 4.796 4.340 -0.000 0.000 0.195 2 Q C 0.247 176.208 176.000 -0.065 0.000 0.989 2 Q CA 1.579 57.358 55.803 -0.040 0.000 0.838 2 Q CB -0.208 28.502 28.738 -0.045 0.000 0.915 2 Q HN 1.627 nan 8.270 nan 0.000 0.482 3 V N -0.687 119.177 119.914 -0.083 0.000 3.676 3 V HA -0.239 3.881 4.120 -0.000 0.000 0.524 3 V C -0.662 175.328 176.094 -0.173 0.000 0.682 3 V CA -0.301 61.928 62.300 -0.118 0.000 2.082 3 V CB -1.177 30.589 31.823 -0.095 0.000 2.492 3 V HN 0.219 nan 8.190 nan 0.000 0.515 4 I N 4.947 125.349 120.570 -0.279 0.000 2.472 4 I HA 0.662 4.832 4.170 -0.000 0.000 0.290 4 I C 0.705 176.645 176.117 -0.296 0.000 1.016 4 I CA -0.400 60.657 61.300 -0.406 0.000 1.348 4 I CB 0.910 38.346 38.000 -0.940 0.000 1.417 4 I HN 0.739 nan 8.210 nan 0.000 0.521 5 L N 5.156 126.257 121.223 -0.203 0.000 2.453 5 L HA 0.208 4.548 4.340 -0.000 0.000 0.261 5 L C 0.531 177.383 176.870 -0.031 0.000 1.179 5 L CA -0.184 54.593 54.840 -0.103 0.000 0.813 5 L CB 0.471 42.492 42.059 -0.064 0.000 1.110 5 L HN 0.533 nan 8.230 nan 0.000 0.466 6 L N 0.616 121.844 121.223 0.008 0.000 3.135 6 L HA 0.334 4.674 4.340 -0.000 0.000 0.279 6 L C -0.266 176.629 176.870 0.041 0.000 1.200 6 L CA 0.574 55.458 54.840 0.073 0.000 1.016 6 L CB 0.175 42.281 42.059 0.078 0.000 1.391 6 L HN 0.688 nan 8.230 nan 0.000 0.588 7 D N -2.179 118.231 120.400 0.018 0.000 4.734 7 D HA 0.101 4.741 4.640 -0.000 0.000 0.324 7 D C 0.883 177.194 176.300 0.019 0.000 1.750 7 D CA -0.267 53.743 54.000 0.016 0.000 0.980 7 D CB 0.565 41.365 40.800 0.000 0.000 1.512 7 D HN -0.206 nan 8.370 nan 0.000 0.685 8 K N 0.033 120.447 120.400 0.022 0.000 2.141 8 K HA 0.244 4.564 4.320 -0.000 0.000 0.202 8 K C -0.326 176.300 176.600 0.044 0.000 1.045 8 K CA 0.776 57.083 56.287 0.033 0.000 0.971 8 K CB 0.231 32.754 32.500 0.039 0.000 0.795 8 K HN 0.241 nan 8.250 nan 0.000 0.459 9 V N 2.056 122.004 119.914 0.057 0.000 5.898 9 V HA -0.323 3.797 4.120 -0.000 0.000 0.185 9 V C 0.924 177.085 176.094 0.113 0.000 0.709 9 V CA 0.553 62.908 62.300 0.093 0.000 0.601 9 V CB -2.802 29.040 31.823 0.033 0.000 0.554 9 V HN 0.650 nan 8.190 nan 0.000 0.405 10 A N 3.753 126.649 122.820 0.126 0.000 4.689 10 A HA -0.355 3.965 4.320 -0.000 0.000 0.656 10 A C 1.220 178.854 177.584 0.082 0.000 1.423 10 A CA 2.370 54.468 52.037 0.103 0.000 2.108 10 A CB -0.883 18.187 19.000 0.118 0.000 1.483 10 A HN 1.173 nan 8.150 nan 0.000 0.733 11 N N 0.547 119.296 118.700 0.082 0.000 2.585 11 N HA 0.351 5.091 4.740 -0.000 0.000 0.213 11 N C -0.390 175.160 175.510 0.067 0.000 1.385 11 N CA 1.308 54.396 53.050 0.063 0.000 0.871 11 N CB -0.751 37.767 38.487 0.051 0.000 1.154 11 N HN 0.950 nan 8.380 nan 0.000 0.474 12 L N -4.555 116.709 121.223 0.067 0.000 3.535 12 L HA 0.557 4.897 4.340 -0.000 0.000 0.231 12 L C -0.569 176.322 176.870 0.034 0.000 0.986 12 L CA -0.870 54.000 54.840 0.051 0.000 1.318 12 L CB 0.509 42.606 42.059 0.063 0.000 1.793 12 L HN -0.097 nan 8.230 nan 0.000 0.685 13 G N -0.010 108.806 108.800 0.025 0.000 2.733 13 G HA2 0.661 4.621 3.960 -0.000 0.000 0.297 13 G HA3 0.661 4.621 3.960 -0.000 0.000 0.297 13 G C -0.428 174.482 174.900 0.016 0.000 1.422 13 G CA -0.241 44.869 45.100 0.017 0.000 0.942 13 G HN 0.373 nan 8.290 nan 0.000 0.510 14 S N 0.976 116.685 115.700 0.015 0.000 2.967 14 S HA 0.122 4.592 4.470 -0.000 0.000 0.236 14 S C 0.506 175.132 174.600 0.042 0.000 0.804 14 S CA -0.343 57.871 58.200 0.024 0.000 1.223 14 S CB 0.239 63.449 63.200 0.016 0.000 1.268 14 S HN 1.124 nan 8.310 nan 0.000 0.573 15 L N 1.721 122.971 121.223 0.046 0.000 3.858 15 L HA -0.180 4.160 4.340 -0.000 0.000 0.425 15 L C 0.444 177.401 176.870 0.145 0.000 1.177 15 L CA 1.792 56.679 54.840 0.079 0.000 0.943 15 L CB -1.835 40.265 42.059 0.067 0.000 1.861 15 L HN 0.819 nan 8.230 nan 0.000 0.985 16 G N 0.201 109.060 108.800 0.099 0.000 2.273 16 G HA2 0.288 4.248 3.960 -0.000 0.000 0.208 16 G HA3 0.288 4.248 3.960 -0.000 0.000 0.208 16 G C -1.082 173.807 174.900 -0.019 0.000 1.779 16 G CA -0.144 45.019 45.100 0.105 0.000 1.173 16 G HN 0.401 nan 8.290 nan 0.000 0.616 17 D N 0.397 120.724 120.400 -0.121 0.000 2.812 17 D HA 0.276 4.916 4.640 -0.000 0.000 0.210 17 D C -0.191 176.034 176.300 -0.125 0.000 1.260 17 D CA -0.360 53.585 54.000 -0.091 0.000 0.817 17 D CB 1.544 42.322 40.800 -0.036 0.000 1.694 17 D HN 0.311 nan 8.370 nan 0.000 0.530 18 Q N 1.396 121.129 119.800 -0.111 0.000 2.294 18 Q HA 0.526 4.866 4.340 -0.000 0.000 0.257 18 Q C -0.385 175.580 176.000 -0.059 0.000 0.955 18 Q CA -0.626 55.115 55.803 -0.102 0.000 0.936 18 Q CB 1.678 30.361 28.738 -0.091 0.000 1.188 18 Q HN 0.359 nan 8.270 nan 0.000 0.420 19 V N 0.194 120.077 119.914 -0.052 0.000 2.686 19 V HA 0.365 4.485 4.120 -0.000 0.000 0.306 19 V C -0.311 175.774 176.094 -0.014 0.000 1.065 19 V CA -1.330 60.956 62.300 -0.024 0.000 0.894 19 V CB 1.804 33.619 31.823 -0.012 0.000 1.004 19 V HN 0.662 nan 8.190 nan 0.000 0.424 20 N N 2.195 120.894 118.700 -0.002 0.000 2.440 20 N HA 0.264 5.004 4.740 -0.000 0.000 0.265 20 N C -0.854 174.674 175.510 0.030 0.000 1.239 20 N CA 0.588 53.642 53.050 0.008 0.000 0.909 20 N CB 1.406 39.898 38.487 0.009 0.000 1.066 20 N HN 0.827 nan 8.380 nan 0.000 0.474 21 V N 3.869 123.806 119.914 0.038 0.000 2.932 21 V HA 0.307 4.427 4.120 -0.000 0.000 0.307 21 V C -0.767 175.380 176.094 0.087 0.000 1.147 21 V CA -1.032 61.320 62.300 0.086 0.000 0.951 21 V CB 1.747 33.633 31.823 0.105 0.000 1.031 21 V HN 0.633 nan 8.190 nan 0.000 0.426 22 K N 3.920 124.387 120.400 0.113 0.000 2.527 22 K HA 0.255 4.575 4.320 -0.000 0.000 0.278 22 K C 1.209 177.872 176.600 0.106 0.000 0.981 22 K CA 0.573 56.915 56.287 0.090 0.000 1.009 22 K CB 0.601 33.147 32.500 0.077 0.000 0.895 22 K HN 0.849 nan 8.250 nan 0.000 0.493 23 A N 3.053 125.914 122.820 0.068 0.000 2.172 23 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 23 A C 2.032 179.666 177.584 0.084 0.000 1.154 23 A CA 1.609 53.683 52.037 0.061 0.000 0.701 23 A CB -0.632 18.390 19.000 0.037 0.000 0.789 23 A HN 0.942 nan 8.150 nan 0.000 0.465 24 G N -2.289 106.568 108.800 0.096 0.000 2.464 24 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 24 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 24 G C 1.304 176.313 174.900 0.181 0.000 1.138 24 G CA 0.875 46.035 45.100 0.099 0.000 0.793 24 G HN 0.498 nan 8.290 nan 0.000 0.539 25 Y N 1.538 121.861 120.300 0.038 0.000 2.511 25 Y HA 0.593 5.143 4.550 -0.000 0.000 0.279 25 Y C 1.208 177.176 175.900 0.114 0.000 1.157 25 Y CA -0.769 57.372 58.100 0.067 0.000 1.300 25 Y CB -0.287 38.203 38.460 0.049 0.000 1.052 25 Y HN 0.243 nan 8.280 nan 0.000 0.529 26 A N -0.448 122.472 122.820 0.167 0.000 2.347 26 A HA 0.672 4.992 4.320 -0.000 0.000 0.301 26 A C 0.313 177.942 177.584 0.076 0.000 1.163 26 A CA -0.673 51.402 52.037 0.062 0.000 0.860 26 A CB 0.742 19.754 19.000 0.020 0.000 1.367 26 A HN 0.116 nan 8.150 nan 0.000 0.461 27 R N -0.272 120.251 120.500 0.039 0.000 3.484 27 R HA -0.203 4.137 4.340 -0.000 0.000 0.260 27 R C -0.022 176.317 176.300 0.065 0.000 1.053 27 R CA 1.580 57.703 56.100 0.038 0.000 0.703 27 R CB -2.266 28.053 30.300 0.031 0.000 1.089 27 R HN 0.907 nan 8.270 nan 0.000 0.459 28 N N -3.636 115.125 118.700 0.101 0.000 1.848 28 N HA 0.050 4.790 4.740 -0.000 0.000 0.236 28 N C 0.104 175.769 175.510 0.258 0.000 1.427 28 N CA 0.468 53.606 53.050 0.147 0.000 0.732 28 N CB 0.446 39.022 38.487 0.148 0.000 1.067 28 N HN 0.115 nan 8.380 nan 0.000 0.540 29 F N 0.205 120.179 119.950 0.041 0.000 1.752 29 F HA 0.324 4.851 4.527 -0.000 0.000 0.241 29 F C 0.283 176.058 175.800 -0.042 0.000 1.241 29 F CA -0.118 57.904 58.000 0.038 0.000 1.308 29 F CB -0.213 38.870 39.000 0.139 0.000 1.944 29 F HN -0.233 nan 8.300 nan 0.000 0.212 30 L N 1.434 122.632 121.223 -0.042 0.000 2.349 30 L HA -0.087 4.253 4.340 -0.000 0.000 0.220 30 L C 0.640 177.387 176.870 -0.206 0.000 1.130 30 L CA 0.919 55.607 54.840 -0.253 0.000 0.791 30 L CB -0.857 40.995 42.059 -0.345 0.000 0.918 30 L HN 0.117 nan 8.230 nan 0.000 0.444 31 V N -3.341 116.495 119.914 -0.131 0.000 4.850 31 V HA 0.342 4.462 4.120 -0.000 0.000 0.283 31 V C -2.060 173.977 176.094 -0.095 0.000 1.437 31 V CA -1.472 60.772 62.300 -0.093 0.000 0.825 31 V CB -0.481 31.314 31.823 -0.047 0.000 1.338 31 V HN -0.162 nan 8.190 nan 0.000 0.445 32 P HA -0.198 nan 4.420 nan 0.000 0.018 32 P C -0.048 177.202 177.300 -0.082 0.000 0.546 32 P CA 1.741 64.814 63.100 -0.045 0.000 1.029 32 P CB -0.537 31.156 31.700 -0.011 0.000 1.889 33 Q N -0.512 119.214 119.800 -0.123 0.000 1.294 33 Q HA 0.174 4.514 4.340 -0.000 0.000 0.127 33 Q C 0.449 176.340 176.000 -0.182 0.000 0.753 33 Q CA 0.566 56.263 55.803 -0.177 0.000 0.608 33 Q CB -0.473 28.069 28.738 -0.327 0.000 1.112 33 Q HN 0.322 nan 8.270 nan 0.000 0.318 34 G N 2.040 110.763 108.800 -0.129 0.000 2.392 34 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.256 34 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.256 34 G C 0.176 175.001 174.900 -0.125 0.000 0.920 34 G CA 0.720 45.762 45.100 -0.097 0.000 1.316 34 G HN 0.130 nan 8.290 nan 0.000 0.416 35 K N -0.964 119.358 120.400 -0.129 0.000 2.591 35 K HA 0.544 4.864 4.320 -0.000 0.000 0.207 35 K C 0.738 177.277 176.600 -0.101 0.000 1.711 35 K CA 0.998 57.203 56.287 -0.137 0.000 1.059 35 K CB 0.831 33.183 32.500 -0.246 0.000 1.449 35 K HN 1.660 nan 8.250 nan 0.000 0.605 36 A N 0.166 122.933 122.820 -0.088 0.000 2.467 36 A HA 0.723 5.043 4.320 -0.000 0.000 0.301 36 A C -1.718 175.836 177.584 -0.050 0.000 1.126 36 A CA -0.219 51.770 52.037 -0.080 0.000 0.632 36 A CB 1.463 20.390 19.000 -0.121 0.000 1.331 36 A HN -0.012 nan 8.150 nan 0.000 0.482 37 V N 0.075 119.949 119.914 -0.066 0.000 2.966 37 V HA 0.587 4.707 4.120 -0.000 0.000 0.288 37 V C -3.025 173.029 176.094 -0.065 0.000 1.380 37 V CA -1.507 60.772 62.300 -0.035 0.000 0.966 37 V CB 2.316 34.162 31.823 0.039 0.000 1.115 37 V HN 0.763 nan 8.190 nan 0.000 0.436 38 P HA 0.108 nan 4.420 nan 0.000 0.266 38 P C -0.237 177.027 177.300 -0.061 0.000 1.180 38 P CA 0.647 63.718 63.100 -0.048 0.000 0.765 38 P CB 0.560 32.242 31.700 -0.030 0.000 0.806 39 A N 1.914 124.694 122.820 -0.066 0.000 2.988 39 A HA 0.130 4.450 4.320 -0.000 0.000 0.288 39 A C 0.993 178.551 177.584 -0.044 0.000 1.385 39 A CA -0.008 51.988 52.037 -0.068 0.000 1.001 39 A CB -1.164 17.790 19.000 -0.076 0.000 1.071 39 A HN 0.530 nan 8.150 nan 0.000 0.608 40 T N -1.017 113.514 114.554 -0.038 0.000 3.829 40 T HA 0.073 4.423 4.350 -0.000 0.000 0.251 40 T C 1.008 175.687 174.700 -0.036 0.000 1.030 40 T CA 0.298 62.378 62.100 -0.034 0.000 0.954 40 T CB -0.585 68.263 68.868 -0.033 0.000 1.120 40 T HN 0.547 nan 8.240 nan 0.000 0.633 41 K N 0.872 121.253 120.400 -0.031 0.000 11.208 41 K HA -0.368 3.952 4.320 -0.000 0.000 0.528 41 K C 1.389 177.962 176.600 -0.044 0.000 0.393 41 K CA 2.463 58.733 56.287 -0.027 0.000 1.921 41 K CB -1.947 30.538 32.500 -0.025 0.000 0.787 41 K HN 0.538 nan 8.250 nan 0.000 1.252 42 K N 1.532 121.891 120.400 -0.069 0.000 2.189 42 K HA -0.186 4.133 4.320 -0.000 0.000 0.207 42 K C 1.714 178.200 176.600 -0.190 0.000 1.046 42 K CA 2.164 58.373 56.287 -0.130 0.000 0.928 42 K CB -0.079 32.345 32.500 -0.126 0.000 0.720 42 K HN 0.339 nan 8.250 nan 0.000 0.458 43 N N 0.806 119.446 118.700 -0.100 0.000 2.305 43 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 43 N C 1.913 177.479 175.510 0.094 0.000 1.019 43 N CA 1.307 54.334 53.050 -0.038 0.000 0.869 43 N CB -0.099 38.395 38.487 0.011 0.000 1.000 43 N HN 0.439 nan 8.380 nan 0.000 0.431 44 I N -0.526 120.081 120.570 0.062 0.000 2.850 44 I HA -0.095 4.075 4.170 -0.000 0.000 0.266 44 I C 1.550 177.766 176.117 0.165 0.000 1.257 44 I CA 1.110 62.476 61.300 0.111 0.000 1.465 44 I CB -0.184 37.830 38.000 0.022 0.000 1.091 44 I HN -0.004 nan 8.210 nan 0.000 0.467 45 E N 1.810 122.069 120.200 0.099 0.000 1.998 45 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 45 E C 2.107 178.875 176.600 0.281 0.000 1.003 45 E CA 1.689 58.166 56.400 0.129 0.000 0.829 45 E CB -0.426 29.297 29.700 0.039 0.000 0.777 45 E HN 0.588 nan 8.360 nan 0.000 0.460 46 F N -0.171 119.815 119.950 0.060 0.000 2.225 46 F HA -0.240 4.287 4.527 -0.000 0.000 0.302 46 F C 2.202 177.981 175.800 -0.036 0.000 1.068 46 F CA 0.173 58.170 58.000 -0.005 0.000 1.327 46 F CB -0.121 38.853 39.000 -0.044 0.000 1.043 46 F HN 0.045 nan 8.300 nan 0.000 0.506 47 F N 0.719 120.781 119.950 0.185 0.000 2.118 47 F HA -0.109 4.418 4.527 -0.000 0.000 0.293 47 F C 2.325 178.167 175.800 0.069 0.000 1.102 47 F CA 1.144 59.203 58.000 0.098 0.000 1.247 47 F CB -0.361 38.676 39.000 0.061 0.000 1.017 47 F HN -0.227 nan 8.300 nan 0.000 0.475 48 E N 0.018 120.384 120.200 0.277 0.000 2.418 48 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 48 E C 2.038 178.709 176.600 0.117 0.000 1.026 48 E CA 0.780 57.279 56.400 0.164 0.000 0.862 48 E CB -0.433 29.339 29.700 0.119 0.000 0.799 48 E HN 0.382 nan 8.360 nan 0.000 0.518 49 A N 1.008 123.903 122.820 0.124 0.000 1.861 49 A HA -0.039 4.281 4.320 -0.000 0.000 0.212 49 A C 2.171 179.774 177.584 0.033 0.000 1.199 49 A CA 0.784 52.868 52.037 0.079 0.000 0.613 49 A CB -0.144 18.918 19.000 0.102 0.000 0.846 49 A HN -0.003 nan 8.150 nan 0.000 0.446 50 R N -0.239 120.265 120.500 0.007 0.000 2.148 50 R HA 0.095 4.435 4.340 -0.000 0.000 0.227 50 R C 2.228 178.526 176.300 -0.004 0.000 1.103 50 R CA 1.078 57.156 56.100 -0.037 0.000 0.983 50 R CB -0.487 29.750 30.300 -0.105 0.000 0.874 50 R HN 0.555 nan 8.270 nan 0.000 0.451 51 R N -0.720 119.804 120.500 0.041 0.000 2.070 51 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 51 R C 2.006 178.332 176.300 0.043 0.000 1.138 51 R CA 1.704 57.842 56.100 0.063 0.000 0.936 51 R CB -0.409 29.959 30.300 0.113 0.000 0.839 51 R HN 0.245 nan 8.270 nan 0.000 0.429 52 A N 0.930 123.776 122.820 0.043 0.000 1.972 52 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 52 A C 2.025 179.620 177.584 0.018 0.000 1.169 52 A CA 1.369 53.425 52.037 0.031 0.000 0.635 52 A CB -0.440 18.579 19.000 0.033 0.000 0.810 52 A HN 0.396 nan 8.150 nan 0.000 0.446 53 E N 0.578 120.784 120.200 0.011 0.000 2.031 53 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 53 E C 1.920 178.517 176.600 -0.005 0.000 0.994 53 E CA 1.355 57.753 56.400 -0.003 0.000 0.800 53 E CB -0.373 29.316 29.700 -0.018 0.000 0.752 53 E HN 0.617 nan 8.360 nan 0.000 0.447 54 L N 0.859 122.080 121.223 -0.004 0.000 2.265 54 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 54 L C 2.157 179.032 176.870 0.009 0.000 1.117 54 L CA 0.728 55.567 54.840 -0.001 0.000 0.782 54 L CB -0.189 41.870 42.059 -0.001 0.000 0.914 54 L HN 0.031 nan 8.230 nan 0.000 0.441 55 E N -0.218 119.991 120.200 0.014 0.000 2.335 55 E HA 0.151 4.501 4.350 -0.000 0.000 0.191 55 E C 0.672 177.279 176.600 0.012 0.000 1.077 55 E CA 0.382 56.793 56.400 0.018 0.000 1.010 55 E CB 0.458 30.173 29.700 0.024 0.000 1.141 55 E HN 0.390 nan 8.360 nan 0.000 0.452 56 A N -0.294 122.529 122.820 0.006 0.000 1.621 56 A HA 0.082 4.402 4.320 -0.000 0.000 0.212 56 A C 1.817 179.397 177.584 -0.006 0.000 1.760 56 A CA 0.559 52.596 52.037 0.000 0.000 1.251 56 A CB -0.060 18.940 19.000 0.001 0.000 1.168 56 A HN 0.101 nan 8.150 nan 0.000 0.463 57 K N 0.728 121.123 120.400 -0.007 0.000 2.002 57 K HA 0.075 4.395 4.320 -0.000 0.000 0.209 57 K C 1.500 178.093 176.600 -0.011 0.000 1.048 57 K CA 2.143 58.423 56.287 -0.012 0.000 0.930 57 K CB -0.521 31.971 32.500 -0.015 0.000 0.714 57 K HN 0.392 nan 8.250 nan 0.000 0.438 58 L N -0.107 121.113 121.223 -0.004 0.000 2.492 58 L HA 0.142 4.482 4.340 -0.000 0.000 0.223 58 L C 2.141 179.015 176.870 0.007 0.000 1.132 58 L CA 0.529 55.372 54.840 0.005 0.000 0.850 58 L CB -0.154 41.913 42.059 0.014 0.000 0.966 58 L HN 0.319 nan 8.230 nan 0.000 0.454 59 A N -0.781 122.040 122.820 0.003 0.000 1.984 59 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 59 A C 1.802 179.377 177.584 -0.015 0.000 1.173 59 A CA 0.728 52.767 52.037 0.005 0.000 0.673 59 A CB 0.007 19.013 19.000 0.009 0.000 0.830 59 A HN 0.168 nan 8.150 nan 0.000 0.453 60 E N -0.347 119.838 120.200 -0.024 0.000 2.423 60 E HA 0.228 4.578 4.350 -0.000 0.000 0.198 60 E C 0.847 177.412 176.600 -0.058 0.000 1.038 60 E CA -0.057 56.321 56.400 -0.037 0.000 1.011 60 E CB 0.007 29.692 29.700 -0.025 0.000 1.118 60 E HN 0.135 nan 8.360 nan 0.000 0.451 61 V N 0.509 120.376 119.914 -0.078 0.000 3.354 61 V HA -0.031 4.089 4.120 -0.000 0.000 0.258 61 V C 1.847 177.817 176.094 -0.206 0.000 1.159 61 V CA 0.805 63.042 62.300 -0.105 0.000 1.125 61 V CB -0.273 31.505 31.823 -0.076 0.000 0.774 61 V HN 0.580 nan 8.190 nan 0.000 0.464 62 L N -0.730 120.339 121.223 -0.257 0.000 2.362 62 L HA 0.080 4.420 4.340 -0.000 0.000 0.219 62 L C 2.317 179.077 176.870 -0.183 0.000 1.134 62 L CA 1.655 56.281 54.840 -0.356 0.000 0.807 62 L CB -1.066 40.865 42.059 -0.214 0.000 0.927 62 L HN 0.215 nan 8.230 nan 0.000 0.447 63 A N 1.524 124.273 122.820 -0.117 0.000 1.842 63 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 63 A C 2.667 180.212 177.584 -0.064 0.000 1.206 63 A CA 2.657 54.651 52.037 -0.072 0.000 0.630 63 A CB -1.282 17.686 19.000 -0.053 0.000 0.839 63 A HN 0.613 nan 8.150 nan 0.000 0.447 64 A N -0.502 122.280 122.820 -0.063 0.000 1.892 64 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 64 A C 2.570 180.133 177.584 -0.034 0.000 1.188 64 A CA 2.942 54.954 52.037 -0.042 0.000 0.631 64 A CB -1.263 17.717 19.000 -0.034 0.000 0.822 64 A HN 1.286 nan 8.150 nan 0.000 0.447 65 A N 0.118 122.904 122.820 -0.055 0.000 1.858 65 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 65 A C 1.918 179.499 177.584 -0.006 0.000 1.190 65 A CA 1.767 53.797 52.037 -0.011 0.000 0.617 65 A CB -0.775 18.210 19.000 -0.026 0.000 0.827 65 A HN 0.574 nan 8.150 nan 0.000 0.443 66 N N 0.432 119.109 118.700 -0.038 0.000 2.192 66 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 66 N C 1.779 177.272 175.510 -0.028 0.000 1.013 66 N CA 1.590 54.620 53.050 -0.034 0.000 0.863 66 N CB -0.459 38.003 38.487 -0.043 0.000 0.990 66 N HN 0.538 nan 8.380 nan 0.000 0.430 67 A N 1.668 124.474 122.820 -0.023 0.000 1.874 67 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 67 A C 2.142 179.721 177.584 -0.008 0.000 1.189 67 A CA 0.489 52.516 52.037 -0.017 0.000 0.615 67 A CB -0.194 18.796 19.000 -0.018 0.000 0.830 67 A HN 0.085 nan 8.150 nan 0.000 0.443 68 R N 0.023 120.523 120.500 0.001 0.000 2.165 68 R HA -0.281 4.059 4.340 -0.000 0.000 0.254 68 R C 2.354 178.665 176.300 0.018 0.000 1.153 68 R CA 1.572 57.679 56.100 0.012 0.000 0.971 68 R CB -1.153 29.167 30.300 0.033 0.000 0.878 68 R HN 0.552 nan 8.270 nan 0.000 0.449 69 A N 1.966 124.798 122.820 0.019 0.000 1.869 69 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 69 A C 2.193 179.782 177.584 0.009 0.000 1.203 69 A CA 2.323 54.370 52.037 0.017 0.000 0.638 69 A CB -0.590 18.399 19.000 -0.019 0.000 0.831 69 A HN 0.551 nan 8.150 nan 0.000 0.450 70 E N 0.402 120.600 120.200 -0.003 0.000 2.085 70 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 70 E C 1.760 178.361 176.600 0.001 0.000 0.994 70 E CA 1.745 58.143 56.400 -0.003 0.000 0.801 70 E CB -0.439 29.256 29.700 -0.008 0.000 0.743 70 E HN 0.656 nan 8.360 nan 0.000 0.453 71 K N 0.522 120.922 120.400 0.000 0.000 2.097 71 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 71 K C 2.228 178.829 176.600 0.002 0.000 1.049 71 K CA 1.808 58.094 56.287 -0.001 0.000 0.933 71 K CB -0.394 32.103 32.500 -0.005 0.000 0.717 71 K HN 0.471 nan 8.250 nan 0.000 0.442 72 I N -2.226 118.349 120.570 0.008 0.000 3.419 72 I HA -0.002 4.168 4.170 -0.000 0.000 0.286 72 I C 1.199 177.329 176.117 0.022 0.000 1.268 72 I CA 0.684 61.991 61.300 0.013 0.000 1.414 72 I CB -0.011 38.000 38.000 0.019 0.000 1.074 72 I HN -0.029 nan 8.210 nan 0.000 0.457 73 N N 2.203 120.915 118.700 0.020 0.000 2.368 73 N HA 0.102 4.842 4.740 -0.000 0.000 0.176 73 N C 2.028 177.547 175.510 0.015 0.000 1.021 73 N CA 1.366 54.429 53.050 0.021 0.000 0.888 73 N CB 0.021 38.517 38.487 0.015 0.000 0.995 73 N HN 0.477 nan 8.380 nan 0.000 0.437 74 A N 1.055 123.881 122.820 0.009 0.000 2.076 74 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 74 A C 0.884 178.473 177.584 0.008 0.000 1.160 74 A CA 0.589 52.630 52.037 0.006 0.000 0.653 74 A CB -0.522 18.479 19.000 0.003 0.000 0.801 74 A HN 0.212 nan 8.150 nan 0.000 0.455 75 L N 0.543 121.772 121.223 0.011 0.000 2.312 75 L HA 0.174 4.514 4.340 -0.000 0.000 0.287 75 L C 0.817 177.698 176.870 0.017 0.000 1.091 75 L CA -0.453 54.394 54.840 0.012 0.000 0.846 75 L CB 0.391 42.456 42.059 0.011 0.000 1.219 75 L HN 0.331 nan 8.230 nan 0.000 0.439 76 E N 1.386 121.595 120.200 0.015 0.000 2.114 76 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 76 E C 0.857 177.471 176.600 0.023 0.000 1.008 76 E CA 2.105 58.515 56.400 0.017 0.000 0.810 76 E CB 0.096 29.804 29.700 0.013 0.000 0.739 76 E HN 0.910 nan 8.360 nan 0.000 0.456 77 T N -4.251 110.317 114.554 0.023 0.000 2.606 77 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 77 T C -0.703 174.013 174.700 0.027 0.000 1.074 77 T CA -0.980 61.138 62.100 0.030 0.000 1.140 77 T CB 1.316 70.203 68.868 0.031 0.000 1.631 77 T HN -0.141 nan 8.240 nan 0.000 0.464 78 V N 0.139 120.072 119.914 0.031 0.000 3.120 78 V HA 0.659 4.779 4.120 -0.000 0.000 0.303 78 V C -1.018 175.092 176.094 0.027 0.000 1.238 78 V CA -0.879 61.436 62.300 0.025 0.000 1.008 78 V CB 2.335 34.173 31.823 0.024 0.000 1.064 78 V HN 1.135 nan 8.190 nan 0.000 0.434 79 T N 4.362 118.928 114.554 0.020 0.000 2.791 79 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 79 T C -0.500 174.210 174.700 0.017 0.000 0.999 79 T CA -0.154 61.959 62.100 0.021 0.000 0.952 79 T CB 0.651 69.529 68.868 0.017 0.000 0.938 79 T HN 0.567 nan 8.240 nan 0.000 0.444 80 I N 0.695 121.277 120.570 0.020 0.000 2.607 80 I HA 0.912 5.082 4.170 -0.000 0.000 0.305 80 I C -0.108 176.020 176.117 0.017 0.000 0.995 80 I CA -1.605 59.704 61.300 0.015 0.000 1.148 80 I CB 1.315 39.321 38.000 0.010 0.000 1.323 80 I HN 0.557 nan 8.210 nan 0.000 0.461 81 A N 3.366 126.195 122.820 0.016 0.000 2.293 81 A HA 0.849 5.169 4.320 -0.000 0.000 0.312 81 A C -0.425 177.173 177.584 0.024 0.000 1.309 81 A CA -0.273 51.776 52.037 0.020 0.000 0.839 81 A CB 0.188 19.197 19.000 0.016 0.000 1.155 81 A HN 0.704 nan 8.150 nan 0.000 0.501 82 S N 1.411 117.131 115.700 0.034 0.000 2.543 82 S HA 0.372 4.842 4.470 -0.000 0.000 0.271 82 S C -0.844 173.804 174.600 0.080 0.000 1.148 82 S CA -0.792 57.437 58.200 0.049 0.000 0.914 82 S CB 1.429 64.654 63.200 0.042 0.000 1.096 82 S HN 0.665 nan 8.310 nan 0.000 0.471 83 K N 1.904 122.371 120.400 0.112 0.000 2.524 83 K HA 0.417 4.737 4.320 -0.000 0.000 0.279 83 K C 0.139 176.907 176.600 0.280 0.000 0.993 83 K CA 0.254 56.655 56.287 0.190 0.000 1.030 83 K CB 0.214 32.816 32.500 0.169 0.000 0.891 83 K HN 0.640 nan 8.250 nan 0.000 0.488 84 A N 2.287 125.244 122.820 0.229 0.000 2.325 84 A HA 0.664 4.984 4.320 -0.000 0.000 0.333 84 A C 0.904 178.442 177.584 -0.077 0.000 1.155 84 A CA -0.228 51.842 52.037 0.054 0.000 0.814 84 A CB 1.205 20.215 19.000 0.018 0.000 1.206 84 A HN 0.710 nan 8.150 nan 0.000 0.482 85 G N 0.505 108.947 108.800 -0.597 0.000 2.679 85 G HA2 0.078 4.038 3.960 -0.000 0.000 0.185 85 G HA3 0.078 4.038 3.960 -0.000 0.000 0.185 85 G C 0.507 175.249 174.900 -0.263 0.000 1.656 85 G CA 0.929 45.482 45.100 -0.912 0.000 0.892 85 G HN 0.746 nan 8.290 nan 0.000 0.389 86 D N 0.703 120.980 120.400 -0.205 0.000 1.685 86 D HA -0.031 4.609 4.640 -0.000 0.000 0.313 86 D C 1.779 178.049 176.300 -0.051 0.000 1.065 86 D CA 0.712 54.662 54.000 -0.083 0.000 0.879 86 D CB -0.324 40.432 40.800 -0.073 0.000 1.370 86 D HN 0.190 nan 8.370 nan 0.000 0.483 87 E N -0.389 119.786 120.200 -0.041 0.000 2.505 87 E HA 0.289 4.639 4.350 -0.000 0.000 0.197 87 E C 0.241 176.828 176.600 -0.023 0.000 1.111 87 E CA 0.174 56.561 56.400 -0.021 0.000 0.887 87 E CB -0.054 29.637 29.700 -0.016 0.000 0.913 87 E HN 0.570 nan 8.360 nan 0.000 0.517 88 G N 0.921 109.691 108.800 -0.049 0.000 2.565 88 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.229 88 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.229 88 G C -0.796 174.055 174.900 -0.082 0.000 1.242 88 G CA -1.006 44.068 45.100 -0.044 0.000 1.055 88 G HN 0.006 nan 8.290 nan 0.000 0.604 89 K N 1.288 121.579 120.400 -0.182 0.000 2.562 89 K HA 0.528 4.848 4.320 -0.000 0.000 0.206 89 K C 0.534 176.930 176.600 -0.341 0.000 1.033 89 K CA -0.746 55.401 56.287 -0.233 0.000 1.029 89 K CB 0.801 33.141 32.500 -0.266 0.000 1.393 89 K HN 0.282 nan 8.250 nan 0.000 0.539 90 L N 3.146 124.271 121.223 -0.163 0.000 2.806 90 L HA -0.109 4.231 4.340 -0.000 0.000 0.282 90 L C 0.728 177.563 176.870 -0.058 0.000 1.166 90 L CA 0.754 55.563 54.840 -0.052 0.000 0.969 90 L CB -0.625 41.432 42.059 -0.003 0.000 1.304 90 L HN 0.494 nan 8.230 nan 0.000 0.474 91 F N 1.521 121.468 119.950 -0.006 0.000 2.202 91 F HA -0.122 4.405 4.527 -0.000 0.000 0.301 91 F C 1.957 177.753 175.800 -0.007 0.000 1.082 91 F CA 1.323 59.320 58.000 -0.005 0.000 1.313 91 F CB -0.757 38.242 39.000 -0.003 0.000 1.024 91 F HN 0.628 nan 8.300 nan 0.000 0.495 92 G N -1.311 107.601 108.800 0.187 0.000 3.226 92 G HA2 0.430 4.390 3.960 -0.000 0.000 0.190 92 G HA3 0.430 4.390 3.960 -0.000 0.000 0.190 92 G C -0.464 174.463 174.900 0.045 0.000 1.988 92 G CA 0.490 45.647 45.100 0.095 0.000 0.859 92 G HN 0.358 nan 8.290 nan 0.000 0.631 93 S N -1.658 114.059 115.700 0.028 0.000 2.580 93 S HA 0.557 5.027 4.470 -0.000 0.000 0.281 93 S C -1.849 172.746 174.600 -0.007 0.000 1.129 93 S CA -0.715 57.484 58.200 -0.001 0.000 0.862 93 S CB 1.448 64.645 63.200 -0.004 0.000 1.090 93 S HN 0.405 nan 8.310 nan 0.000 0.451 94 I N 1.482 122.033 120.570 -0.031 0.000 2.892 94 I HA 1.024 5.194 4.170 -0.000 0.000 0.306 94 I C 0.891 176.987 176.117 -0.036 0.000 1.078 94 I CA 0.928 62.211 61.300 -0.030 0.000 1.032 94 I CB 1.671 39.647 38.000 -0.041 0.000 1.229 94 I HN 1.523 nan 8.210 nan 0.000 0.435 95 G N 1.308 110.099 108.800 -0.016 0.000 2.302 95 G HA2 0.295 4.255 3.960 -0.000 0.000 0.276 95 G HA3 0.295 4.255 3.960 -0.000 0.000 0.276 95 G C 0.149 175.062 174.900 0.022 0.000 1.316 95 G CA 0.476 45.575 45.100 -0.001 0.000 0.988 95 G HN 0.986 nan 8.290 nan 0.000 0.479 96 T N 0.058 114.637 114.554 0.043 0.000 5.690 96 T HA -0.471 3.879 4.350 -0.000 0.000 0.185 96 T C 2.396 177.132 174.700 0.060 0.000 1.700 96 T CA 4.347 66.487 62.100 0.067 0.000 1.180 96 T CB -0.841 68.057 68.868 0.050 0.000 1.351 96 T HN 1.931 nan 8.240 nan 0.000 0.460 97 R N 2.070 122.595 120.500 0.041 0.000 2.115 97 R HA -0.028 4.312 4.340 -0.000 0.000 0.226 97 R C 1.981 178.288 176.300 0.012 0.000 1.100 97 R CA 2.213 58.329 56.100 0.027 0.000 0.980 97 R CB -1.170 29.143 30.300 0.022 0.000 0.875 97 R HN 0.700 nan 8.270 nan 0.000 0.445 98 D N 2.616 123.023 120.400 0.011 0.000 2.095 98 D HA -0.166 4.474 4.640 -0.000 0.000 0.192 98 D C 2.103 178.404 176.300 0.002 0.000 0.990 98 D CA 2.043 56.046 54.000 0.005 0.000 0.836 98 D CB -0.348 40.454 40.800 0.003 0.000 0.979 98 D HN 0.460 nan 8.370 nan 0.000 0.447 99 I N -1.125 119.449 120.570 0.006 0.000 3.010 99 I HA -0.071 4.099 4.170 -0.000 0.000 0.271 99 I C 2.125 178.238 176.117 -0.007 0.000 1.293 99 I CA 0.794 62.098 61.300 0.006 0.000 1.452 99 I CB -0.284 37.728 38.000 0.019 0.000 1.082 99 I HN -0.158 nan 8.210 nan 0.000 0.484 100 A N 1.713 124.525 122.820 -0.014 0.000 1.862 100 A HA -0.074 4.246 4.320 -0.000 0.000 0.211 100 A C 2.030 179.585 177.584 -0.048 0.000 1.220 100 A CA 1.133 53.140 52.037 -0.049 0.000 0.616 100 A CB -0.592 18.383 19.000 -0.043 0.000 0.878 100 A HN 0.382 nan 8.150 nan 0.000 0.453 101 D N 0.618 121.001 120.400 -0.028 0.000 2.158 101 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 101 D C 2.163 178.450 176.300 -0.023 0.000 0.995 101 D CA 1.494 55.480 54.000 -0.024 0.000 0.846 101 D CB -0.250 40.542 40.800 -0.013 0.000 0.941 101 D HN 0.417 nan 8.370 nan 0.000 0.456 102 A N 1.090 123.899 122.820 -0.019 0.000 1.829 102 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 102 A C 2.439 180.010 177.584 -0.021 0.000 1.207 102 A CA 1.700 53.728 52.037 -0.015 0.000 0.622 102 A CB -1.177 17.818 19.000 -0.008 0.000 0.846 102 A HN 0.170 nan 8.150 nan 0.000 0.447 103 V N -0.004 119.894 119.914 -0.027 0.000 2.660 103 V HA -0.198 3.922 4.120 -0.000 0.000 0.257 103 V C 2.334 178.401 176.094 -0.046 0.000 1.088 103 V CA 2.953 65.232 62.300 -0.034 0.000 1.106 103 V CB -0.924 30.873 31.823 -0.042 0.000 0.686 103 V HN 0.659 nan 8.190 nan 0.000 0.481 104 T N 0.198 114.721 114.554 -0.052 0.000 2.942 104 T HA 0.108 4.458 4.350 -0.000 0.000 0.265 104 T C 1.550 176.229 174.700 -0.036 0.000 1.062 104 T CA 1.146 63.213 62.100 -0.054 0.000 1.139 104 T CB -0.221 68.612 68.868 -0.058 0.000 0.883 104 T HN 0.633 nan 8.240 nan 0.000 0.468 105 A N -0.028 122.776 122.820 -0.027 0.000 2.370 105 A HA 0.725 5.045 4.320 -0.000 0.000 0.238 105 A C 1.769 179.343 177.584 -0.017 0.000 1.289 105 A CA 0.656 52.682 52.037 -0.019 0.000 0.885 105 A CB -0.365 18.626 19.000 -0.015 0.000 0.961 105 A HN 0.434 nan 8.150 nan 0.000 0.499 106 A N -1.882 120.926 122.820 -0.020 0.000 2.016 106 A HA 0.610 4.930 4.320 -0.000 0.000 0.202 106 A C 1.514 179.088 177.584 -0.017 0.000 1.632 106 A CA 1.348 53.376 52.037 -0.016 0.000 0.891 106 A CB -0.223 18.768 19.000 -0.015 0.000 1.103 106 A HN 0.917 nan 8.150 nan 0.000 0.547 107 G N -1.102 107.684 108.800 -0.023 0.000 3.121 107 G HA2 0.378 4.338 3.960 -0.000 0.000 0.133 107 G HA3 0.378 4.338 3.960 -0.000 0.000 0.133 107 G C -0.464 174.418 174.900 -0.030 0.000 1.398 107 G CA 0.533 45.620 45.100 -0.022 0.000 1.037 107 G HN 0.452 nan 8.290 nan 0.000 0.644 108 V N 2.566 122.459 119.914 -0.035 0.000 2.599 108 V HA 0.195 4.315 4.120 -0.000 0.000 0.300 108 V C 1.628 177.680 176.094 -0.070 0.000 1.034 108 V CA 0.519 62.791 62.300 -0.046 0.000 1.115 108 V CB 1.415 33.211 31.823 -0.046 0.000 0.934 108 V HN 0.592 nan 8.190 nan 0.000 0.485 109 E N 4.195 124.351 120.200 -0.073 0.000 1.998 109 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 109 E C 1.460 177.956 176.600 -0.173 0.000 1.003 109 E CA 1.805 58.149 56.400 -0.093 0.000 0.829 109 E CB -0.421 29.239 29.700 -0.067 0.000 0.777 109 E HN 0.580 nan 8.360 nan 0.000 0.460 110 V N -0.505 119.273 119.914 -0.228 0.000 4.075 110 V HA -0.337 3.783 4.120 -0.000 0.000 0.218 110 V C 0.222 175.884 176.094 -0.719 0.000 0.527 110 V CA 0.581 62.571 62.300 -0.516 0.000 0.911 110 V CB -1.981 29.552 31.823 -0.482 0.000 0.963 110 V HN 0.535 nan 8.190 nan 0.000 1.147 111 A N 1.498 124.106 122.820 -0.352 0.000 2.603 111 A HA 0.297 4.617 4.320 -0.000 0.000 0.235 111 A C 0.643 178.102 177.584 -0.208 0.000 1.035 111 A CA 0.782 52.694 52.037 -0.209 0.000 0.755 111 A CB 0.035 18.997 19.000 -0.063 0.000 0.954 111 A HN 1.470 nan 8.150 nan 0.000 0.511 112 K N 2.115 122.500 120.400 -0.026 0.000 2.550 112 K HA 0.344 4.664 4.320 -0.000 0.000 0.280 112 K C 0.188 177.055 176.600 0.445 0.000 0.987 112 K CA 1.034 57.490 56.287 0.281 0.000 1.048 112 K CB 0.438 33.032 32.500 0.157 0.000 0.879 112 K HN 0.540 nan 8.250 nan 0.000 0.491 113 S N 1.074 117.152 115.700 0.631 0.000 4.319 113 S HA -0.010 4.460 4.470 -0.000 0.000 0.257 113 S C -0.593 173.925 174.600 -0.136 0.000 0.986 113 S CA -0.276 58.049 58.200 0.208 0.000 1.189 113 S CB -0.334 63.054 63.200 0.313 0.000 1.909 113 S HN 0.820 nan 8.310 nan 0.000 0.462 114 E N 1.827 121.845 120.200 -0.303 0.000 2.499 114 E HA 0.039 4.389 4.350 -0.000 0.000 0.207 114 E C 0.518 176.811 176.600 -0.512 0.000 1.175 114 E CA 0.161 56.354 56.400 -0.345 0.000 0.932 114 E CB -0.515 29.026 29.700 -0.265 0.000 0.906 114 E HN 0.223 nan 8.360 nan 0.000 0.556 115 V N 1.905 121.385 119.914 -0.723 0.000 2.720 115 V HA -0.141 3.979 4.120 -0.000 0.000 0.307 115 V C 0.485 176.431 176.094 -0.247 0.000 1.071 115 V CA 0.280 62.261 62.300 -0.532 0.000 1.199 115 V CB 0.307 32.050 31.823 -0.134 0.000 0.900 115 V HN 0.292 nan 8.190 nan 0.000 0.494 116 R N 5.444 125.822 120.500 -0.203 0.000 3.710 116 R HA 0.231 4.571 4.340 -0.000 0.000 0.201 116 R C -0.709 175.543 176.300 -0.080 0.000 1.641 116 R CA -0.524 55.479 56.100 -0.162 0.000 1.390 116 R CB -0.090 30.079 30.300 -0.218 0.000 1.341 116 R HN 0.522 nan 8.270 nan 0.000 0.728 117 L N 3.112 124.301 121.223 -0.057 0.000 2.278 117 L HA 0.265 4.605 4.340 -0.000 0.000 0.287 117 L C -1.516 175.342 176.870 -0.021 0.000 1.072 117 L CA -2.120 52.709 54.840 -0.017 0.000 0.819 117 L CB 1.390 43.448 42.059 -0.001 0.000 1.176 117 L HN 0.203 nan 8.230 nan 0.000 0.435 118 P HA -0.104 nan 4.420 nan 0.000 0.218 118 P C -0.919 176.377 177.300 -0.006 0.000 1.146 118 P CA 1.174 64.270 63.100 -0.008 0.000 0.813 118 P CB 0.154 31.859 31.700 0.009 0.000 0.778 119 N N -5.415 113.284 118.700 -0.002 0.000 3.439 119 N HA 0.177 4.917 4.740 -0.000 0.000 0.285 119 N C -0.011 175.497 175.510 -0.004 0.000 1.386 119 N CA -0.502 52.546 53.050 -0.004 0.000 0.824 119 N CB -0.410 38.077 38.487 -0.000 0.000 1.632 119 N HN -0.196 nan 8.380 nan 0.000 0.421 120 G N 0.182 108.977 108.800 -0.007 0.000 3.392 120 G HA2 0.347 4.307 3.960 -0.000 0.000 0.247 120 G HA3 0.347 4.307 3.960 -0.000 0.000 0.247 120 G C 0.608 175.494 174.900 -0.023 0.000 1.161 120 G CA 0.062 45.156 45.100 -0.012 0.000 1.739 120 G HN 0.646 nan 8.290 nan 0.000 0.619 121 V N -1.622 118.278 119.914 -0.024 0.000 4.096 121 V HA 0.101 4.221 4.120 -0.000 0.000 0.290 121 V C 1.323 177.337 176.094 -0.133 0.000 1.025 121 V CA -0.760 61.509 62.300 -0.051 0.000 1.064 121 V CB -0.020 31.798 31.823 -0.009 0.000 1.187 121 V HN 0.439 nan 8.190 nan 0.000 0.462 122 L N -1.318 119.717 121.223 -0.314 0.000 3.487 122 L HA -0.145 4.195 4.340 -0.000 0.000 0.450 122 L C 1.202 177.942 176.870 -0.217 0.000 1.290 122 L CA 1.089 55.683 54.840 -0.411 0.000 0.874 122 L CB -2.243 39.673 42.059 -0.239 0.000 1.804 122 L HN 0.956 nan 8.230 nan 0.000 0.831 123 R N -1.200 119.200 120.500 -0.167 0.000 2.307 123 R HA 0.174 4.514 4.340 -0.000 0.000 0.200 123 R C 1.023 177.280 176.300 -0.072 0.000 0.893 123 R CA 0.893 56.941 56.100 -0.088 0.000 1.042 123 R CB 0.903 31.171 30.300 -0.055 0.000 1.059 123 R HN 0.508 nan 8.270 nan 0.000 0.530 124 T N 0.149 114.677 114.554 -0.044 0.000 2.908 124 T HA 0.283 4.633 4.350 -0.000 0.000 0.290 124 T C 0.037 174.798 174.700 0.101 0.000 1.034 124 T CA -0.697 61.421 62.100 0.030 0.000 1.010 124 T CB 1.787 70.707 68.868 0.087 0.000 1.068 124 T HN 0.109 nan 8.240 nan 0.000 0.481 125 T N 0.690 115.293 114.554 0.083 0.000 2.899 125 T HA 0.666 5.016 4.350 -0.000 0.000 0.295 125 T C 0.824 175.619 174.700 0.157 0.000 1.033 125 T CA 0.092 62.254 62.100 0.103 0.000 1.084 125 T CB 0.476 69.374 68.868 0.050 0.000 0.979 125 T HN 1.709 nan 8.240 nan 0.000 0.532 126 G N 1.074 109.964 108.800 0.150 0.000 2.355 126 G HA2 0.244 4.204 3.960 -0.000 0.000 0.619 126 G HA3 0.244 4.204 3.960 -0.000 0.000 0.619 126 G C -0.990 173.979 174.900 0.116 0.000 1.337 126 G CA -0.726 44.422 45.100 0.080 0.000 0.993 126 G HN 1.020 nan 8.290 nan 0.000 0.599 127 E N 0.740 120.937 120.200 -0.004 0.000 2.324 127 E HA 0.381 4.731 4.350 -0.000 0.000 0.271 127 E C -0.833 175.697 176.600 -0.117 0.000 1.028 127 E CA 0.073 56.479 56.400 0.009 0.000 0.890 127 E CB 0.755 30.447 29.700 -0.013 0.000 1.004 127 E HN 0.558 nan 8.360 nan 0.000 0.431 128 H N 1.319 120.398 119.070 0.014 0.000 2.727 128 H HA 0.213 4.769 4.556 -0.000 0.000 0.330 128 H C -0.822 174.520 175.328 0.023 0.000 0.986 128 H CA -0.919 55.139 56.048 0.016 0.000 1.251 128 H CB 1.145 30.916 29.762 0.015 0.000 1.493 128 H HN 0.490 nan 8.280 nan 0.000 0.515 129 E N 1.862 122.120 120.200 0.096 0.000 2.344 129 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 129 E C -0.724 175.933 176.600 0.095 0.000 1.021 129 E CA -0.565 55.883 56.400 0.080 0.000 0.887 129 E CB 0.821 30.552 29.700 0.051 0.000 0.997 129 E HN 0.179 nan 8.360 nan 0.000 0.429 130 V N 2.366 122.338 119.914 0.096 0.000 2.567 130 V HA 0.350 4.470 4.120 -0.000 0.000 0.298 130 V C -0.728 175.442 176.094 0.125 0.000 1.047 130 V CA -0.899 61.463 62.300 0.103 0.000 0.880 130 V CB 1.987 33.875 31.823 0.109 0.000 1.009 130 V HN 0.715 nan 8.190 nan 0.000 0.429 131 S N 5.479 121.251 115.700 0.120 0.000 2.461 131 S HA 0.610 5.080 4.470 -0.000 0.000 0.322 131 S C -0.904 173.799 174.600 0.172 0.000 1.063 131 S CA -0.369 57.930 58.200 0.165 0.000 1.120 131 S CB 0.075 63.372 63.200 0.161 0.000 0.968 131 S HN 0.534 nan 8.310 nan 0.000 0.467 132 F N 4.718 124.728 119.950 0.101 0.000 2.385 132 F HA 0.483 5.010 4.527 -0.000 0.000 0.336 132 F C 0.113 176.003 175.800 0.150 0.000 1.100 132 F CA -0.509 57.544 58.000 0.088 0.000 1.116 132 F CB 1.176 40.215 39.000 0.065 0.000 1.166 132 F HN 0.563 nan 8.300 nan 0.000 0.511 133 Q N 4.909 124.552 119.800 -0.263 0.000 2.327 133 Q HA 0.433 4.773 4.340 -0.000 0.000 0.270 133 Q C -0.167 175.864 176.000 0.052 0.000 1.022 133 Q CA -0.741 55.099 55.803 0.062 0.000 0.773 133 Q CB 1.862 30.616 28.738 0.027 0.000 1.251 133 Q HN 0.631 nan 8.270 nan 0.000 0.457 134 V N -1.274 118.850 119.914 0.350 0.000 3.174 134 V HA 0.163 4.283 4.120 -0.000 0.000 0.254 134 V C 0.297 176.551 176.094 0.266 0.000 1.120 134 V CA 1.118 63.639 62.300 0.369 0.000 1.114 134 V CB -0.563 31.457 31.823 0.329 0.000 0.756 134 V HN 0.866 nan 8.190 nan 0.000 0.467 135 H N -0.960 118.185 119.070 0.126 0.000 2.931 135 H HA 0.592 5.148 4.556 -0.000 0.000 0.331 135 H C 1.195 176.582 175.328 0.098 0.000 1.273 135 H CA 0.236 56.337 56.048 0.088 0.000 1.171 135 H CB 1.812 31.616 29.762 0.070 0.000 1.898 135 H HN -0.026 nan 8.280 nan 0.000 0.562 136 S N 0.326 115.514 115.700 -0.854 0.000 2.572 136 S HA -0.185 4.285 4.470 -0.000 0.000 0.241 136 S C 0.695 175.290 174.600 -0.008 0.000 1.130 136 S CA 1.786 59.737 58.200 -0.415 0.000 1.516 136 S CB -0.431 62.464 63.200 -0.508 0.000 1.155 136 S HN 0.690 nan 8.310 nan 0.000 0.401 137 E N 1.157 121.402 120.200 0.075 0.000 2.301 137 E HA 0.255 4.605 4.350 -0.000 0.000 0.195 137 E C -1.021 175.621 176.600 0.069 0.000 1.171 137 E CA -0.040 56.478 56.400 0.197 0.000 1.142 137 E CB -0.343 29.426 29.700 0.114 0.000 1.218 137 E HN 0.146 nan 8.360 nan 0.000 0.448 138 V N 2.095 122.118 119.914 0.181 0.000 2.350 138 V HA 0.519 4.639 4.120 -0.000 0.000 0.285 138 V C -0.764 175.439 176.094 0.182 0.000 1.014 138 V CA -0.982 61.350 62.300 0.054 0.000 0.831 138 V CB -0.018 31.914 31.823 0.182 0.000 1.000 138 V HN 0.203 nan 8.190 nan 0.000 0.433 139 F N 2.466 122.459 119.950 0.072 0.000 2.639 139 F HA 0.852 5.379 4.527 -0.000 0.000 0.326 139 F C -0.418 175.425 175.800 0.071 0.000 1.150 139 F CA -1.133 56.911 58.000 0.073 0.000 1.057 139 F CB 0.913 39.925 39.000 0.021 0.000 1.300 139 F HN 0.484 nan 8.300 nan 0.000 0.486 140 A N 3.165 126.107 122.820 0.203 0.000 2.273 140 A HA 0.745 5.065 4.320 -0.000 0.000 0.315 140 A C -0.691 176.997 177.584 0.173 0.000 1.256 140 A CA -1.056 51.057 52.037 0.126 0.000 0.851 140 A CB 0.578 19.623 19.000 0.076 0.000 1.172 140 A HN 0.668 nan 8.150 nan 0.000 0.508 141 K N 1.081 121.579 120.400 0.164 0.000 2.416 141 K HA 0.434 4.754 4.320 -0.000 0.000 0.283 141 K C -0.605 176.055 176.600 0.100 0.000 1.037 141 K CA 0.218 56.590 56.287 0.142 0.000 0.995 141 K CB 0.797 33.373 32.500 0.126 0.000 0.938 141 K HN 0.312 nan 8.250 nan 0.000 0.475 142 V N 4.670 124.643 119.914 0.098 0.000 2.577 142 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 142 V C 0.070 176.208 176.094 0.072 0.000 1.042 142 V CA -0.982 61.363 62.300 0.075 0.000 0.872 142 V CB 1.291 33.156 31.823 0.070 0.000 0.998 142 V HN 0.609 nan 8.190 nan 0.000 0.423 143 I N 3.503 124.108 120.570 0.059 0.000 2.945 143 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 143 I C -0.484 175.673 176.117 0.066 0.000 1.093 143 I CA -0.550 60.786 61.300 0.061 0.000 1.336 143 I CB 1.301 39.324 38.000 0.039 0.000 1.435 143 I HN 0.319 nan 8.210 nan 0.000 0.593 144 V N 3.173 123.141 119.914 0.089 0.000 2.532 144 V HA 0.218 4.338 4.120 -0.000 0.000 0.294 144 V C -0.305 175.857 176.094 0.115 0.000 1.036 144 V CA -0.817 61.536 62.300 0.088 0.000 0.876 144 V CB 1.375 33.249 31.823 0.084 0.000 1.012 144 V HN 0.649 nan 8.190 nan 0.000 0.432 145 N N 3.235 121.982 118.700 0.079 0.000 2.405 145 N HA 0.275 5.015 4.740 -0.000 0.000 0.260 145 N C -0.405 175.157 175.510 0.086 0.000 1.152 145 N CA 0.131 53.229 53.050 0.080 0.000 0.948 145 N CB 1.649 40.163 38.487 0.045 0.000 1.111 145 N HN 0.500 nan 8.380 nan 0.000 0.485 146 V N 3.457 123.447 119.914 0.127 0.000 2.607 146 V HA 0.452 4.572 4.120 -0.000 0.000 0.289 146 V C 0.442 176.574 176.094 0.064 0.000 1.053 146 V CA -0.440 61.912 62.300 0.087 0.000 0.996 146 V CB 1.606 33.483 31.823 0.091 0.000 0.995 146 V HN 0.299 nan 8.190 nan 0.000 0.476 147 V N 2.177 122.118 119.914 0.044 0.000 3.048 147 V HA 0.701 4.821 4.120 -0.000 0.000 0.303 147 V C 0.325 176.441 176.094 0.037 0.000 1.214 147 V CA -0.481 61.841 62.300 0.038 0.000 0.984 147 V CB 1.872 33.715 31.823 0.033 0.000 1.054 147 V HN 1.108 nan 8.190 nan 0.000 0.430 148 A N 1.992 124.836 122.820 0.040 0.000 2.339 148 A HA 0.347 4.667 4.320 -0.000 0.000 0.272 148 A C 0.654 178.265 177.584 0.045 0.000 1.182 148 A CA 0.142 52.210 52.037 0.052 0.000 0.819 148 A CB -0.055 18.979 19.000 0.057 0.000 1.115 148 A HN 0.847 nan 8.150 nan 0.000 0.512 149 E N 0.000 120.230 120.200 0.050 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.421 56.400 0.035 0.000 0.976 149 E CB 0.000 29.719 29.700 0.031 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440