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 1vt2_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 -0.010 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 Q N 1.500 121.288 119.800 -0.019 0.000 1.994 2 Q HA 0.177 4.517 4.340 -0.000 0.000 0.198 2 Q C 0.550 176.515 176.000 -0.057 0.000 0.976 2 Q CA 1.729 57.513 55.803 -0.032 0.000 0.828 2 Q CB -0.458 28.262 28.738 -0.029 0.000 0.894 2 Q HN 1.466 nan 8.270 nan 0.000 0.432 3 V N -0.923 118.951 119.914 -0.067 0.000 3.789 3 V HA -0.253 3.867 4.120 -0.000 0.000 0.536 3 V C -0.252 175.752 176.094 -0.150 0.000 0.683 3 V CA 0.093 62.332 62.300 -0.102 0.000 2.096 3 V CB -1.317 30.451 31.823 -0.091 0.000 2.492 3 V HN 0.202 nan 8.190 nan 0.000 0.519 4 I N 4.997 125.434 120.570 -0.222 0.000 2.793 4 I HA 0.643 4.813 4.170 -0.000 0.000 0.313 4 I C 0.705 176.639 176.117 -0.305 0.000 0.998 4 I CA -1.040 60.079 61.300 -0.302 0.000 1.140 4 I CB 1.566 39.269 38.000 -0.495 0.000 1.327 4 I HN 0.669 nan 8.210 nan 0.000 0.491 5 L N 3.211 124.274 121.223 -0.266 0.000 2.454 5 L HA 0.292 4.632 4.340 -0.000 0.000 0.256 5 L C 0.036 176.804 176.870 -0.170 0.000 1.136 5 L CA -0.443 54.277 54.840 -0.200 0.000 0.804 5 L CB 0.623 42.593 42.059 -0.148 0.000 1.181 5 L HN 0.484 nan 8.230 nan 0.000 0.469 6 L N -0.297 120.859 121.223 -0.111 0.000 3.410 6 L HA 0.342 4.682 4.340 -0.000 0.000 0.309 6 L C -0.529 176.317 176.870 -0.041 0.000 1.254 6 L CA 0.404 55.219 54.840 -0.041 0.000 1.048 6 L CB 0.190 42.237 42.059 -0.019 0.000 1.442 6 L HN 0.520 nan 8.230 nan 0.000 0.615 7 D N -1.648 118.713 120.400 -0.065 0.000 3.158 7 D HA 0.268 4.908 4.640 -0.000 0.000 0.314 7 D C 0.714 176.983 176.300 -0.051 0.000 1.308 7 D CA -0.178 53.790 54.000 -0.052 0.000 1.001 7 D CB 0.895 41.655 40.800 -0.066 0.000 1.389 7 D HN -0.146 nan 8.370 nan 0.000 0.595 8 K N -0.352 120.024 120.400 -0.040 0.000 2.276 8 K HA 0.434 4.754 4.320 -0.000 0.000 0.198 8 K C 0.366 176.944 176.600 -0.036 0.000 1.052 8 K CA 0.038 56.306 56.287 -0.031 0.000 0.984 8 K CB -0.002 32.490 32.500 -0.013 0.000 0.836 8 K HN 0.186 nan 8.250 nan 0.000 0.490 9 V N 0.066 119.955 119.914 -0.041 0.000 3.713 9 V HA -0.248 3.872 4.120 -0.000 0.000 0.529 9 V C 1.336 177.443 176.094 0.020 0.000 0.682 9 V CA 0.109 62.387 62.300 -0.036 0.000 2.089 9 V CB -1.512 30.253 31.823 -0.097 0.000 2.494 9 V HN 0.653 nan 8.190 nan 0.000 0.516 10 A N 2.235 125.100 122.820 0.075 0.000 3.164 10 A HA 0.024 4.344 4.320 -0.000 0.000 0.156 10 A C 1.047 178.673 177.584 0.069 0.000 1.114 10 A CA 1.396 53.493 52.037 0.100 0.000 0.992 10 A CB -0.366 18.737 19.000 0.172 0.000 0.925 10 A HN 1.006 nan 8.150 nan 0.000 0.541 11 N N 0.261 119.011 118.700 0.083 0.000 2.410 11 N HA 0.290 5.030 4.740 -0.000 0.000 0.231 11 N C -1.107 174.432 175.510 0.049 0.000 1.172 11 N CA 0.422 53.506 53.050 0.058 0.000 0.849 11 N CB -0.436 38.085 38.487 0.056 0.000 1.116 11 N HN 0.487 nan 8.380 nan 0.000 0.485 12 L N -5.007 116.239 121.223 0.038 0.000 2.789 12 L HA 0.598 4.938 4.340 -0.000 0.000 0.258 12 L C -0.262 176.602 176.870 -0.010 0.000 0.966 12 L CA -0.897 53.955 54.840 0.019 0.000 0.916 12 L CB 0.748 42.828 42.059 0.035 0.000 1.475 12 L HN 0.001 nan 8.230 nan 0.000 0.418 13 G N 0.786 109.574 108.800 -0.021 0.000 2.778 13 G HA2 0.202 4.162 3.960 -0.000 0.000 0.686 13 G HA3 0.202 4.162 3.960 -0.000 0.000 0.686 13 G C -0.396 174.484 174.900 -0.033 0.000 1.309 13 G CA -0.206 44.870 45.100 -0.040 0.000 0.904 13 G HN 1.091 nan 8.290 nan 0.000 0.593 14 S N 2.673 118.352 115.700 -0.034 0.000 2.652 14 S HA 0.506 4.976 4.470 -0.000 0.000 0.252 14 S C 0.481 175.064 174.600 -0.028 0.000 1.219 14 S CA -0.590 57.595 58.200 -0.026 0.000 1.151 14 S CB 0.690 63.881 63.200 -0.016 0.000 1.080 14 S HN 1.513 nan 8.310 nan 0.000 0.481 15 L N 1.923 123.127 121.223 -0.031 0.000 3.826 15 L HA -0.214 4.126 4.340 -0.000 0.000 0.566 15 L C 0.952 177.808 176.870 -0.023 0.000 1.217 15 L CA 1.401 56.227 54.840 -0.024 0.000 0.823 15 L CB -2.519 39.533 42.059 -0.012 0.000 1.381 15 L HN 1.144 nan 8.230 nan 0.000 0.825 16 G N -0.063 108.709 108.800 -0.046 0.000 2.526 16 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.225 16 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.225 16 G C -0.150 174.707 174.900 -0.071 0.000 1.120 16 G CA 0.025 45.093 45.100 -0.053 0.000 0.904 16 G HN 0.546 nan 8.290 nan 0.000 0.498 17 D N -0.654 119.688 120.400 -0.096 0.000 2.450 17 D HA 0.534 5.174 4.640 -0.000 0.000 0.238 17 D C 0.058 176.289 176.300 -0.115 0.000 1.020 17 D CA -0.547 53.402 54.000 -0.084 0.000 1.010 17 D CB 0.993 41.759 40.800 -0.058 0.000 1.342 17 D HN 0.192 nan 8.370 nan 0.000 0.530 18 Q N 1.411 121.158 119.800 -0.089 0.000 2.506 18 Q HA 0.435 4.775 4.340 -0.000 0.000 0.242 18 Q C -1.010 174.953 176.000 -0.062 0.000 1.060 18 Q CA -0.590 55.159 55.803 -0.090 0.000 0.826 18 Q CB 0.815 29.507 28.738 -0.077 0.000 1.169 18 Q HN 0.404 nan 8.270 nan 0.000 0.521 19 V N 0.881 120.756 119.914 -0.066 0.000 2.612 19 V HA 0.466 4.586 4.120 -0.000 0.000 0.301 19 V C -0.107 175.966 176.094 -0.035 0.000 1.046 19 V CA -0.989 61.285 62.300 -0.043 0.000 0.946 19 V CB 1.712 33.510 31.823 -0.041 0.000 1.003 19 V HN 0.716 nan 8.190 nan 0.000 0.459 20 N N 2.642 121.333 118.700 -0.015 0.000 2.415 20 N HA 0.361 5.101 4.740 -0.000 0.000 0.246 20 N C -0.933 174.585 175.510 0.014 0.000 1.078 20 N CA -0.101 52.946 53.050 -0.004 0.000 0.942 20 N CB 1.581 40.068 38.487 0.001 0.000 1.140 20 N HN 0.681 nan 8.380 nan 0.000 0.501 21 V N 3.149 123.074 119.914 0.018 0.000 3.204 21 V HA 0.486 4.606 4.120 -0.000 0.000 0.316 21 V C -0.514 175.616 176.094 0.061 0.000 1.160 21 V CA -0.752 61.584 62.300 0.059 0.000 1.044 21 V CB 2.109 33.976 31.823 0.074 0.000 1.136 21 V HN 0.684 nan 8.190 nan 0.000 0.455 22 K N 1.420 121.876 120.400 0.094 0.000 2.139 22 K HA 0.725 5.045 4.320 -0.000 0.000 0.243 22 K C 0.626 177.277 176.600 0.085 0.000 0.983 22 K CA 0.052 56.383 56.287 0.073 0.000 0.890 22 K CB 1.479 34.016 32.500 0.061 0.000 1.090 22 K HN 0.616 nan 8.250 nan 0.000 0.445 23 A N 1.176 124.032 122.820 0.060 0.000 2.186 23 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 23 A C 1.674 179.304 177.584 0.078 0.000 1.159 23 A CA 1.735 53.806 52.037 0.057 0.000 0.680 23 A CB -1.091 17.933 19.000 0.039 0.000 0.787 23 A HN 0.931 nan 8.150 nan 0.000 0.467 24 G N -1.766 107.094 108.800 0.099 0.000 2.557 24 G HA2 0.018 3.978 3.960 -0.000 0.000 0.213 24 G HA3 0.018 3.978 3.960 -0.000 0.000 0.213 24 G C 1.336 176.355 174.900 0.199 0.000 1.221 24 G CA 0.691 45.856 45.100 0.109 0.000 0.832 24 G HN 0.273 nan 8.290 nan 0.000 0.556 25 Y N 2.079 122.426 120.300 0.077 0.000 1.980 25 Y HA -0.229 4.321 4.550 -0.000 0.000 0.249 25 Y C 2.152 178.142 175.900 0.150 0.000 1.215 25 Y CA 0.588 58.773 58.100 0.141 0.000 1.075 25 Y CB -1.097 37.431 38.460 0.113 0.000 0.894 25 Y HN 0.291 nan 8.280 nan 0.000 0.503 26 A N -0.435 122.524 122.820 0.231 0.000 2.386 26 A HA 0.450 4.770 4.320 -0.000 0.000 0.248 26 A C 0.969 178.611 177.584 0.096 0.000 1.082 26 A CA 0.387 52.471 52.037 0.078 0.000 0.789 26 A CB 0.180 19.183 19.000 0.005 0.000 1.025 26 A HN 0.531 nan 8.150 nan 0.000 0.490 27 R N -0.429 120.108 120.500 0.063 0.000 3.963 27 R HA -0.165 4.175 4.340 -0.000 0.000 0.394 27 R C 0.306 176.658 176.300 0.086 0.000 1.131 27 R CA 1.994 58.130 56.100 0.060 0.000 1.059 27 R CB -2.234 28.095 30.300 0.048 0.000 1.614 27 R HN 0.990 nan 8.270 nan 0.000 0.546 28 N N -3.508 115.273 118.700 0.136 0.000 2.026 28 N HA 0.130 4.870 4.740 -0.000 0.000 0.239 28 N C 0.198 175.866 175.510 0.263 0.000 1.283 28 N CA 0.481 53.625 53.050 0.157 0.000 0.816 28 N CB 0.307 38.878 38.487 0.139 0.000 1.263 28 N HN 0.057 nan 8.380 nan 0.000 0.470 29 F N 0.950 120.952 119.950 0.087 0.000 1.885 29 F HA 0.388 4.915 4.527 0.000 0.000 0.228 29 F C 0.891 176.722 175.800 0.052 0.000 1.217 29 F CA -0.031 58.029 58.000 0.100 0.000 1.307 29 F CB -0.498 38.627 39.000 0.209 0.000 1.822 29 F HN -0.244 nan 8.300 nan 0.000 0.336 30 L N 0.464 121.568 121.223 -0.200 0.000 2.357 30 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 30 L C 1.833 178.554 176.870 -0.249 0.000 1.123 30 L CA 1.057 55.644 54.840 -0.422 0.000 0.782 30 L CB -0.784 41.051 42.059 -0.373 0.000 0.910 30 L HN 0.190 nan 8.230 nan 0.000 0.442 31 V N -0.818 119.026 119.914 -0.117 0.000 2.490 31 V HA 0.011 4.131 4.120 -0.000 0.000 0.238 31 V C -0.371 175.695 176.094 -0.046 0.000 1.056 31 V CA 0.920 63.179 62.300 -0.068 0.000 1.075 31 V CB -0.793 31.017 31.823 -0.023 0.000 0.746 31 V HN 0.266 nan 8.190 nan 0.000 0.479 32 P HA -0.130 nan 4.420 nan 0.000 0.217 32 P C 1.323 178.624 177.300 0.001 0.000 1.151 32 P CA 0.992 64.101 63.100 0.015 0.000 0.828 32 P CB 0.036 31.771 31.700 0.058 0.000 0.788 33 Q N 0.057 119.840 119.800 -0.027 0.000 2.431 33 Q HA 0.209 4.549 4.340 -0.000 0.000 0.210 33 Q C 0.503 176.431 176.000 -0.120 0.000 0.958 33 Q CA 0.319 56.086 55.803 -0.060 0.000 0.957 33 Q CB -1.477 27.192 28.738 -0.114 0.000 1.007 33 Q HN 0.158 nan 8.270 nan 0.000 0.511 34 G N 1.660 110.399 108.800 -0.103 0.000 2.290 34 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.270 34 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.270 34 G C 0.089 174.912 174.900 -0.129 0.000 0.891 34 G CA 0.667 45.713 45.100 -0.090 0.000 1.321 34 G HN 0.377 nan 8.290 nan 0.000 0.425 35 K N -0.416 119.868 120.400 -0.193 0.000 2.533 35 K HA 0.585 4.905 4.320 -0.000 0.000 0.202 35 K C 0.457 176.936 176.600 -0.201 0.000 1.096 35 K CA 0.478 56.635 56.287 -0.216 0.000 1.056 35 K CB 1.207 33.500 32.500 -0.344 0.000 0.890 35 K HN 1.528 nan 8.250 nan 0.000 0.552 36 A N 0.183 122.904 122.820 -0.166 0.000 2.441 36 A HA 0.450 4.770 4.320 -0.000 0.000 0.295 36 A C -1.981 175.527 177.584 -0.127 0.000 0.992 36 A CA -0.564 51.373 52.037 -0.166 0.000 0.603 36 A CB 0.943 19.819 19.000 -0.208 0.000 1.385 36 A HN -0.048 nan 8.150 nan 0.000 0.470 37 V N 0.536 120.364 119.914 -0.143 0.000 2.841 37 V HA 0.785 4.905 4.120 -0.000 0.000 0.310 37 V C -2.838 173.202 176.094 -0.090 0.000 1.090 37 V CA -2.258 59.989 62.300 -0.089 0.000 0.930 37 V CB 2.253 34.045 31.823 -0.051 0.000 1.014 37 V HN 0.753 nan 8.190 nan 0.000 0.425 38 P HA 0.133 nan 4.420 nan 0.000 0.264 38 P C -0.337 176.948 177.300 -0.026 0.000 1.183 38 P CA 0.282 63.365 63.100 -0.028 0.000 0.763 38 P CB 0.579 32.277 31.700 -0.003 0.000 0.807 39 A N 2.940 125.742 122.820 -0.031 0.000 3.046 39 A HA 0.106 4.426 4.320 -0.000 0.000 0.259 39 A C 1.399 178.988 177.584 0.008 0.000 1.843 39 A CA 0.422 52.445 52.037 -0.023 0.000 1.451 39 A CB -1.333 17.649 19.000 -0.030 0.000 1.025 39 A HN 0.584 nan 8.150 nan 0.000 0.625 40 T N -2.482 112.089 114.554 0.028 0.000 3.129 40 T HA 0.113 4.463 4.350 -0.000 0.000 0.251 40 T C 1.082 175.811 174.700 0.047 0.000 1.117 40 T CA 0.705 62.827 62.100 0.036 0.000 1.034 40 T CB -0.450 68.443 68.868 0.041 0.000 0.968 40 T HN 0.701 nan 8.240 nan 0.000 0.526 41 K N 0.016 120.453 120.400 0.061 0.000 4.378 41 K HA -0.309 4.011 4.320 -0.000 0.000 0.416 41 K C 1.464 178.114 176.600 0.084 0.000 0.469 41 K CA 1.825 58.151 56.287 0.066 0.000 1.807 41 K CB -1.518 31.008 32.500 0.043 0.000 0.965 41 K HN 0.425 nan 8.250 nan 0.000 0.530 42 K N 1.016 121.460 120.400 0.073 0.000 2.152 42 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 42 K C 1.270 177.942 176.600 0.120 0.000 1.048 42 K CA 2.052 58.383 56.287 0.072 0.000 0.933 42 K CB 0.006 32.533 32.500 0.046 0.000 0.721 42 K HN 0.259 nan 8.250 nan 0.000 0.447 43 N N 1.175 119.978 118.700 0.173 0.000 2.368 43 N HA -0.064 4.676 4.740 -0.000 0.000 0.178 43 N C 1.898 177.696 175.510 0.480 0.000 1.021 43 N CA 1.175 54.423 53.050 0.330 0.000 0.875 43 N CB -0.291 38.415 38.487 0.365 0.000 1.020 43 N HN 0.409 nan 8.380 nan 0.000 0.433 44 I N -0.072 120.674 120.570 0.292 0.000 2.530 44 I HA -0.185 3.985 4.170 -0.000 0.000 0.257 44 I C 2.025 178.271 176.117 0.216 0.000 1.179 44 I CA 1.571 63.014 61.300 0.239 0.000 1.440 44 I CB -0.039 38.024 38.000 0.105 0.000 1.087 44 I HN -0.086 nan 8.210 nan 0.000 0.440 45 E N 1.760 122.070 120.200 0.182 0.000 2.006 45 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 45 E C 1.642 178.322 176.600 0.133 0.000 0.993 45 E CA 1.557 58.037 56.400 0.134 0.000 0.808 45 E CB -0.527 29.244 29.700 0.119 0.000 0.764 45 E HN 0.581 nan 8.360 nan 0.000 0.449 46 F N -0.444 119.483 119.950 -0.038 0.000 2.733 46 F HA 0.074 4.601 4.527 -0.000 0.000 0.301 46 F C 0.302 175.851 175.800 -0.418 0.000 1.240 46 F CA 0.234 58.110 58.000 -0.206 0.000 1.432 46 F CB 0.088 38.924 39.000 -0.272 0.000 1.089 46 F HN 0.050 nan 8.300 nan 0.000 0.533 47 F N -1.591 118.334 119.950 -0.042 0.000 2.496 47 F HA 0.086 4.613 4.527 -0.000 0.000 0.274 47 F C 2.172 177.916 175.800 -0.093 0.000 0.924 47 F CA 0.000 57.948 58.000 -0.087 0.000 1.147 47 F CB -0.514 38.474 39.000 -0.021 0.000 0.969 47 F HN -0.230 nan 8.300 nan 0.000 0.749 48 E N 1.345 121.620 120.200 0.126 0.000 2.047 48 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 48 E C 2.269 178.862 176.600 -0.011 0.000 0.987 48 E CA 1.276 57.706 56.400 0.050 0.000 0.799 48 E CB -0.278 29.452 29.700 0.049 0.000 0.752 48 E HN 0.246 nan 8.360 nan 0.000 0.449 49 A N 1.216 124.012 122.820 -0.040 0.000 1.892 49 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 49 A C 2.345 179.843 177.584 -0.143 0.000 1.188 49 A CA 2.157 54.145 52.037 -0.082 0.000 0.631 49 A CB -0.560 18.389 19.000 -0.086 0.000 0.822 49 A HN 0.179 nan 8.150 nan 0.000 0.447 50 R N -0.597 119.758 120.500 -0.242 0.000 2.066 50 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 50 R C 2.272 178.499 176.300 -0.121 0.000 1.131 50 R CA 1.459 57.402 56.100 -0.261 0.000 0.955 50 R CB -0.319 29.739 30.300 -0.402 0.000 0.851 50 R HN 0.511 nan 8.270 nan 0.000 0.432 51 R N -0.842 119.622 120.500 -0.059 0.000 2.371 51 R HA -0.093 4.247 4.340 -0.000 0.000 0.226 51 R C 0.414 176.697 176.300 -0.029 0.000 1.132 51 R CA 1.106 57.193 56.100 -0.021 0.000 1.027 51 R CB 0.059 30.365 30.300 0.009 0.000 0.848 51 R HN 0.200 nan 8.270 nan 0.000 0.479 52 A N -0.360 122.434 122.820 -0.044 0.000 2.543 52 A HA 0.128 4.448 4.320 -0.000 0.000 0.279 52 A C 0.628 178.183 177.584 -0.047 0.000 0.917 52 A CA -0.572 51.444 52.037 -0.036 0.000 1.036 52 A CB 0.469 19.455 19.000 -0.023 0.000 1.227 52 A HN 0.066 nan 8.150 nan 0.000 0.503 53 E N -0.117 120.041 120.200 -0.070 0.000 2.694 53 E HA 0.090 4.440 4.350 -0.000 0.000 0.224 53 E C 1.249 177.813 176.600 -0.061 0.000 1.068 53 E CA 0.771 57.127 56.400 -0.074 0.000 1.043 53 E CB -0.259 29.370 29.700 -0.120 0.000 2.367 53 E HN 0.552 nan 8.360 nan 0.000 0.565 54 L N 1.324 122.501 121.223 -0.077 0.000 2.642 54 L HA 0.123 4.463 4.340 -0.000 0.000 0.236 54 L C 1.724 178.570 176.870 -0.039 0.000 1.169 54 L CA 1.500 56.307 54.840 -0.054 0.000 0.851 54 L CB -0.832 41.190 42.059 -0.062 0.000 0.968 54 L HN 0.216 nan 8.230 nan 0.000 0.453 55 E N 0.951 121.127 120.200 -0.040 0.000 2.079 55 E HA 0.151 4.501 4.350 -0.000 0.000 0.191 55 E C 2.004 178.594 176.600 -0.018 0.000 0.961 55 E CA 0.961 57.345 56.400 -0.026 0.000 0.823 55 E CB -0.101 29.584 29.700 -0.026 0.000 0.789 55 E HN 0.390 nan 8.360 nan 0.000 0.459 56 A N 0.332 123.140 122.820 -0.020 0.000 2.348 56 A HA 0.132 4.452 4.320 -0.000 0.000 0.224 56 A C 1.520 179.096 177.584 -0.013 0.000 1.227 56 A CA 0.444 52.473 52.037 -0.014 0.000 0.885 56 A CB -0.158 18.834 19.000 -0.013 0.000 0.933 56 A HN 0.224 nan 8.150 nan 0.000 0.506 57 K N -1.367 119.023 120.400 -0.017 0.000 2.404 57 K HA 0.342 4.662 4.320 -0.000 0.000 0.194 57 K C 0.901 177.495 176.600 -0.010 0.000 1.023 57 K CA 0.586 56.865 56.287 -0.014 0.000 1.094 57 K CB -0.042 32.447 32.500 -0.018 0.000 0.841 57 K HN 0.188 nan 8.250 nan 0.000 0.523 58 L N 0.197 121.415 121.223 -0.008 0.000 2.453 58 L HA 0.422 4.762 4.340 -0.000 0.000 0.190 58 L C 2.223 179.094 176.870 0.002 0.000 1.093 58 L CA 1.318 56.157 54.840 -0.003 0.000 0.834 58 L CB -0.662 41.395 42.059 -0.003 0.000 1.090 58 L HN 0.198 nan 8.230 nan 0.000 0.489 59 A N -0.703 122.119 122.820 0.002 0.000 1.997 59 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 59 A C 1.257 178.844 177.584 0.005 0.000 1.172 59 A CA 1.805 53.846 52.037 0.006 0.000 0.645 59 A CB -0.469 18.534 19.000 0.004 0.000 0.813 59 A HN 0.445 nan 8.150 nan 0.000 0.454 60 E N -1.775 118.426 120.200 0.000 0.000 2.830 60 E HA 0.427 4.777 4.350 -0.000 0.000 0.225 60 E C 0.209 176.807 176.600 -0.002 0.000 1.109 60 E CA 0.200 56.600 56.400 -0.001 0.000 1.392 60 E CB 0.924 30.623 29.700 -0.002 0.000 1.349 60 E HN 0.189 nan 8.360 nan 0.000 0.433 61 V N -0.646 119.267 119.914 -0.002 0.000 3.339 61 V HA 0.060 4.180 4.120 -0.000 0.000 0.201 61 V C 0.106 176.197 176.094 -0.005 0.000 1.489 61 V CA 0.554 62.852 62.300 -0.004 0.000 1.228 61 V CB 0.130 31.951 31.823 -0.003 0.000 1.152 61 V HN 0.351 nan 8.190 nan 0.000 0.519 62 L N -0.076 121.146 121.223 -0.001 0.000 2.730 62 L HA 0.763 5.103 4.340 -0.000 0.000 0.236 62 L C 1.919 178.790 176.870 0.000 0.000 1.061 62 L CA 1.340 56.178 54.840 -0.004 0.000 0.898 62 L CB -0.529 41.533 42.059 0.005 0.000 1.270 62 L HN 0.079 nan 8.230 nan 0.000 0.500 63 A N 0.589 123.419 122.820 0.017 0.000 2.250 63 A HA 0.559 4.879 4.320 -0.000 0.000 0.208 63 A C 1.958 179.552 177.584 0.016 0.000 1.254 63 A CA 0.936 52.992 52.037 0.033 0.000 0.858 63 A CB -0.772 18.251 19.000 0.037 0.000 0.820 63 A HN 0.534 nan 8.150 nan 0.000 0.484 64 A N -1.143 121.676 122.820 -0.002 0.000 2.197 64 A HA 0.534 4.854 4.320 -0.000 0.000 0.210 64 A C 2.055 179.625 177.584 -0.024 0.000 1.180 64 A CA 0.874 52.907 52.037 -0.007 0.000 0.846 64 A CB -0.407 18.589 19.000 -0.006 0.000 0.884 64 A HN 0.935 nan 8.150 nan 0.000 0.487 65 A N 0.512 123.302 122.820 -0.049 0.000 2.194 65 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 65 A C 0.985 178.516 177.584 -0.089 0.000 1.162 65 A CA 0.957 52.943 52.037 -0.086 0.000 0.674 65 A CB -1.236 17.674 19.000 -0.149 0.000 0.789 65 A HN 0.684 nan 8.150 nan 0.000 0.470 66 N N -0.412 118.255 118.700 -0.056 0.000 2.974 66 N HA -0.055 4.685 4.740 -0.000 0.000 0.298 66 N C 0.242 175.747 175.510 -0.008 0.000 1.048 66 N CA 0.245 53.288 53.050 -0.012 0.000 0.849 66 N CB -0.767 37.726 38.487 0.011 0.000 0.952 66 N HN 1.353 nan 8.380 nan 0.000 0.615 67 A N 0.798 123.599 122.820 -0.032 0.000 3.682 67 A HA -0.216 4.104 4.320 -0.000 0.000 0.628 67 A C 0.269 177.852 177.584 -0.002 0.000 0.718 67 A CA 0.334 52.376 52.037 0.008 0.000 0.282 67 A CB -0.304 18.749 19.000 0.088 0.000 3.621 67 A HN 0.649 nan 8.150 nan 0.000 0.523 68 R N 0.621 121.139 120.500 0.029 0.000 3.559 68 R HA 0.480 4.820 4.340 -0.000 0.000 0.273 68 R C 1.066 177.398 176.300 0.053 0.000 1.423 68 R CA 0.612 56.734 56.100 0.036 0.000 1.581 68 R CB -0.549 29.784 30.300 0.054 0.000 1.338 68 R HN 1.464 nan 8.270 nan 0.000 0.667 69 A N 1.429 124.274 122.820 0.042 0.000 2.239 69 A HA -0.021 4.299 4.320 -0.000 0.000 0.209 69 A C 1.331 178.934 177.584 0.033 0.000 1.171 69 A CA 0.632 52.694 52.037 0.041 0.000 0.768 69 A CB 0.076 19.094 19.000 0.030 0.000 0.790 69 A HN 0.515 nan 8.150 nan 0.000 0.478 70 E N -0.075 120.142 120.200 0.030 0.000 2.250 70 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 70 E C -0.120 176.496 176.600 0.027 0.000 0.986 70 E CA 0.710 57.123 56.400 0.023 0.000 0.849 70 E CB 0.121 29.831 29.700 0.017 0.000 0.797 70 E HN 0.429 nan 8.360 nan 0.000 0.482 71 K N 0.400 120.823 120.400 0.037 0.000 2.724 71 K HA 0.284 4.604 4.320 -0.000 0.000 0.198 71 K C 0.031 176.662 176.600 0.052 0.000 1.099 71 K CA -0.024 56.287 56.287 0.039 0.000 1.025 71 K CB 0.930 33.453 32.500 0.038 0.000 1.509 71 K HN -0.082 nan 8.250 nan 0.000 0.564 72 I N -0.836 119.762 120.570 0.048 0.000 4.342 72 I HA 0.074 4.244 4.170 -0.000 0.000 0.398 72 I C 0.579 176.720 176.117 0.042 0.000 1.045 72 I CA 0.261 61.595 61.300 0.057 0.000 1.274 72 I CB 0.318 38.364 38.000 0.076 0.000 2.603 72 I HN 0.256 nan 8.210 nan 0.000 0.799 73 N N 1.712 120.431 118.700 0.031 0.000 2.092 73 N HA 0.076 4.816 4.740 -0.000 0.000 0.189 73 N C 1.691 177.214 175.510 0.021 0.000 1.040 73 N CA 1.896 54.960 53.050 0.023 0.000 0.845 73 N CB 0.039 38.537 38.487 0.018 0.000 1.017 73 N HN 0.336 nan 8.380 nan 0.000 0.426 74 A N -0.526 122.306 122.820 0.021 0.000 2.302 74 A HA 0.376 4.696 4.320 -0.000 0.000 0.219 74 A C 0.448 178.046 177.584 0.024 0.000 1.243 74 A CA -0.014 52.034 52.037 0.019 0.000 0.856 74 A CB -0.540 18.469 19.000 0.016 0.000 0.893 74 A HN 0.335 nan 8.150 nan 0.000 0.491 75 L N -2.143 119.098 121.223 0.030 0.000 6.637 75 L HA -0.234 4.106 4.340 -0.000 0.000 0.053 75 L C 0.261 177.152 176.870 0.036 0.000 2.335 75 L CA 1.811 56.674 54.840 0.038 0.000 1.479 75 L CB -0.702 41.379 42.059 0.037 0.000 2.924 75 L HN 0.419 nan 8.230 nan 0.000 1.102 76 E N -0.193 120.025 120.200 0.031 0.000 2.616 76 E HA 0.175 4.525 4.350 -0.000 0.000 0.347 76 E C -1.015 175.596 176.600 0.018 0.000 1.058 76 E CA 0.549 56.962 56.400 0.022 0.000 0.668 76 E CB 0.656 30.369 29.700 0.021 0.000 1.401 76 E HN 0.669 nan 8.360 nan 0.000 0.400 77 T N -1.482 113.082 114.554 0.016 0.000 2.940 77 T HA 0.218 4.568 4.350 -0.000 0.000 0.309 77 T C 0.694 175.400 174.700 0.010 0.000 1.056 77 T CA -0.448 61.662 62.100 0.016 0.000 1.137 77 T CB 0.993 69.870 68.868 0.014 0.000 0.976 77 T HN 0.043 nan 8.240 nan 0.000 0.547 78 V N 4.663 124.585 119.914 0.012 0.000 2.427 78 V HA 0.294 4.414 4.120 -0.000 0.000 0.268 78 V C 1.574 177.670 176.094 0.004 0.000 1.046 78 V CA 0.298 62.601 62.300 0.004 0.000 0.970 78 V CB 0.633 32.459 31.823 0.005 0.000 1.001 78 V HN 1.243 nan 8.190 nan 0.000 0.476 79 T N 1.913 116.465 114.554 -0.003 0.000 2.975 79 T HA 0.271 4.621 4.350 -0.000 0.000 0.257 79 T C 0.545 175.242 174.700 -0.004 0.000 1.003 79 T CA -0.091 62.008 62.100 -0.001 0.000 0.932 79 T CB 0.211 69.078 68.868 -0.002 0.000 1.087 79 T HN 0.278 nan 8.240 nan 0.000 0.512 80 I N 2.765 123.330 120.570 -0.009 0.000 3.211 80 I HA 0.576 4.746 4.170 -0.000 0.000 0.297 80 I C 0.473 176.588 176.117 -0.003 0.000 1.095 80 I CA -1.496 59.799 61.300 -0.009 0.000 1.239 80 I CB 0.553 38.543 38.000 -0.017 0.000 1.455 80 I HN 0.302 nan 8.210 nan 0.000 0.630 81 A N 3.572 126.392 122.820 -0.001 0.000 2.410 81 A HA 0.326 4.646 4.320 -0.000 0.000 0.292 81 A C 1.020 178.610 177.584 0.009 0.000 1.232 81 A CA 0.478 52.519 52.037 0.007 0.000 0.893 81 A CB -0.103 18.902 19.000 0.009 0.000 1.131 81 A HN 0.810 nan 8.150 nan 0.000 0.530 82 S N 2.332 118.040 115.700 0.014 0.000 2.371 82 S HA 0.089 4.559 4.470 -0.000 0.000 0.221 82 S C 0.854 175.475 174.600 0.034 0.000 1.036 82 S CA 1.111 59.323 58.200 0.019 0.000 0.965 82 S CB -0.529 62.686 63.200 0.025 0.000 0.845 82 S HN 1.087 nan 8.310 nan 0.000 0.475 83 K N -1.578 118.844 120.400 0.036 0.000 4.264 83 K HA -0.135 4.185 4.320 -0.000 0.000 0.718 83 K C -0.164 176.465 176.600 0.048 0.000 2.569 83 K CA 0.411 56.726 56.287 0.047 0.000 1.807 83 K CB -1.407 31.130 32.500 0.062 0.000 2.662 83 K HN 0.344 nan 8.250 nan 0.000 0.202 84 A N 1.593 124.443 122.820 0.049 0.000 1.748 84 A HA 0.637 4.957 4.320 -0.000 0.000 0.171 84 A C 0.974 178.567 177.584 0.015 0.000 1.736 84 A CA 1.434 53.485 52.037 0.024 0.000 1.179 84 A CB -0.418 18.588 19.000 0.011 0.000 0.961 84 A HN 2.246 nan 8.150 nan 0.000 0.653 85 G N 0.931 109.750 108.800 0.032 0.000 2.894 85 G HA2 0.065 4.025 3.960 -0.000 0.000 0.247 85 G HA3 0.065 4.025 3.960 -0.000 0.000 0.247 85 G C 0.136 175.002 174.900 -0.058 0.000 1.442 85 G CA 0.739 45.863 45.100 0.041 0.000 0.897 85 G HN 2.241 nan 8.290 nan 0.000 0.550 86 D N -0.233 120.136 120.400 -0.051 0.000 2.739 86 D HA -0.261 4.379 4.640 -0.000 0.000 0.230 86 D C 0.499 176.749 176.300 -0.083 0.000 1.167 86 D CA 1.699 55.640 54.000 -0.100 0.000 0.640 86 D CB -1.160 39.489 40.800 -0.250 0.000 1.045 86 D HN 1.522 nan 8.370 nan 0.000 0.421 87 E N -1.653 118.520 120.200 -0.045 0.000 2.246 87 E HA -0.155 4.195 4.350 -0.000 0.000 0.173 87 E C 0.788 177.359 176.600 -0.047 0.000 1.532 87 E CA 1.412 57.791 56.400 -0.034 0.000 0.672 87 E CB -1.571 28.114 29.700 -0.025 0.000 1.078 87 E HN 0.876 nan 8.360 nan 0.000 0.338 88 G N 0.121 108.890 108.800 -0.052 0.000 2.680 88 G HA2 0.034 3.994 3.960 -0.000 0.000 0.092 88 G HA3 0.034 3.994 3.960 -0.000 0.000 0.092 88 G C 0.426 175.298 174.900 -0.047 0.000 1.097 88 G CA 0.054 45.122 45.100 -0.053 0.000 1.368 88 G HN 0.061 nan 8.290 nan 0.000 0.619 89 K N -0.413 119.948 120.400 -0.064 0.000 2.315 89 K HA 0.671 4.991 4.320 -0.000 0.000 0.215 89 K C 0.809 177.389 176.600 -0.034 0.000 1.047 89 K CA 0.210 56.474 56.287 -0.039 0.000 1.020 89 K CB -0.264 32.215 32.500 -0.036 0.000 1.211 89 K HN 0.350 nan 8.250 nan 0.000 0.462 90 L N -2.633 118.554 121.223 -0.059 0.000 2.619 90 L HA 0.232 4.572 4.340 -0.000 0.000 0.239 90 L C -0.288 176.531 176.870 -0.084 0.000 1.118 90 L CA -0.529 54.299 54.840 -0.019 0.000 1.146 90 L CB 1.075 43.159 42.059 0.042 0.000 1.596 90 L HN 0.071 nan 8.230 nan 0.000 0.408 91 F N -0.913 119.043 119.950 0.010 0.000 2.658 91 F HA 0.571 5.098 4.527 -0.000 0.000 0.293 91 F C 0.667 176.471 175.800 0.007 0.000 0.986 91 F CA 0.427 58.432 58.000 0.008 0.000 1.182 91 F CB 1.449 40.452 39.000 0.005 0.000 0.965 91 F HN 0.425 nan 8.300 nan 0.000 0.659 92 G N -0.689 108.235 108.800 0.206 0.000 2.435 92 G HA2 0.375 4.335 3.960 -0.000 0.000 0.296 92 G HA3 0.375 4.335 3.960 -0.000 0.000 0.296 92 G C -1.485 173.459 174.900 0.073 0.000 1.240 92 G CA -0.148 45.027 45.100 0.125 0.000 0.872 92 G HN 0.119 nan 8.290 nan 0.000 0.480 93 S N 0.305 116.036 115.700 0.050 0.000 2.442 93 S HA 0.510 4.980 4.470 -0.000 0.000 0.297 93 S C 0.827 175.438 174.600 0.019 0.000 1.131 93 S CA -0.736 57.481 58.200 0.030 0.000 1.092 93 S CB 1.286 64.500 63.200 0.024 0.000 0.998 93 S HN 0.523 nan 8.310 nan 0.000 0.478 94 I N 1.990 122.567 120.570 0.011 0.000 3.684 94 I HA 0.210 4.380 4.170 -0.000 0.000 0.304 94 I C 1.657 177.772 176.117 -0.004 0.000 1.278 94 I CA 0.877 62.178 61.300 0.002 0.000 1.272 94 I CB -1.918 36.081 38.000 -0.002 0.000 1.029 94 I HN 1.068 nan 8.210 nan 0.000 0.458 95 G N 2.139 110.938 108.800 -0.002 0.000 3.299 95 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 95 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 95 G C 0.576 175.472 174.900 -0.007 0.000 1.741 95 G CA 0.198 45.296 45.100 -0.004 0.000 1.151 95 G HN 0.307 nan 8.290 nan 0.000 0.561 96 T N -2.200 112.347 114.554 -0.011 0.000 3.483 96 T HA 0.737 5.087 4.350 -0.000 0.000 0.258 96 T C 0.015 174.699 174.700 -0.026 0.000 1.013 96 T CA 0.225 62.316 62.100 -0.016 0.000 1.078 96 T CB 0.374 69.234 68.868 -0.012 0.000 1.111 96 T HN 0.805 nan 8.240 nan 0.000 0.538 97 R N 0.916 121.399 120.500 -0.028 0.000 3.233 97 R HA 0.334 4.674 4.340 -0.000 0.000 0.301 97 R C -2.084 174.197 176.300 -0.032 0.000 1.018 97 R CA -0.203 55.876 56.100 -0.035 0.000 0.989 97 R CB 0.491 30.774 30.300 -0.029 0.000 1.393 97 R HN 0.243 nan 8.270 nan 0.000 0.370 98 D N 3.804 124.178 120.400 -0.042 0.000 3.441 98 D HA 0.064 4.704 4.640 -0.000 0.000 0.131 98 D C -0.422 175.840 176.300 -0.063 0.000 0.934 98 D CA 0.130 54.105 54.000 -0.041 0.000 1.949 98 D CB 0.286 41.071 40.800 -0.025 0.000 0.635 98 D HN 0.278 nan 8.370 nan 0.000 0.885 99 I N -0.606 119.918 120.570 -0.076 0.000 2.910 99 I HA 0.274 4.444 4.170 -0.000 0.000 0.283 99 I C 0.370 176.436 176.117 -0.085 0.000 0.952 99 I CA 0.150 61.386 61.300 -0.107 0.000 2.062 99 I CB -0.664 37.262 38.000 -0.122 0.000 1.798 99 I HN 0.216 nan 8.210 nan 0.000 0.410 100 A N 2.284 125.056 122.820 -0.080 0.000 2.412 100 A HA 0.416 4.736 4.320 -0.000 0.000 0.334 100 A C -0.802 176.743 177.584 -0.065 0.000 1.419 100 A CA -0.083 51.916 52.037 -0.064 0.000 0.930 100 A CB -0.257 18.705 19.000 -0.064 0.000 1.149 100 A HN 0.279 nan 8.150 nan 0.000 0.515 101 D N 2.999 123.371 120.400 -0.046 0.000 2.396 101 D HA 0.565 5.205 4.640 -0.000 0.000 0.225 101 D C 0.917 177.198 176.300 -0.031 0.000 1.121 101 D CA 0.360 54.336 54.000 -0.041 0.000 0.853 101 D CB 1.350 42.131 40.800 -0.032 0.000 1.043 101 D HN 0.545 nan 8.370 nan 0.000 0.500 102 A N 2.787 125.586 122.820 -0.036 0.000 2.845 102 A HA -0.007 4.313 4.320 -0.000 0.000 0.232 102 A C 1.335 178.908 177.584 -0.018 0.000 1.378 102 A CA 0.898 52.920 52.037 -0.025 0.000 1.130 102 A CB -0.684 18.299 19.000 -0.029 0.000 1.412 102 A HN 0.680 nan 8.150 nan 0.000 0.673 103 V N -3.135 116.770 119.914 -0.016 0.000 3.416 103 V HA 0.285 4.405 4.120 -0.000 0.000 0.334 103 V C 0.860 176.945 176.094 -0.015 0.000 1.271 103 V CA 0.889 63.182 62.300 -0.012 0.000 1.274 103 V CB -1.403 30.414 31.823 -0.009 0.000 1.153 103 V HN 0.939 nan 8.190 nan 0.000 0.433 104 T N -0.242 114.300 114.554 -0.020 0.000 8.413 104 T HA -0.233 4.117 4.350 -0.000 0.000 0.334 104 T C 0.442 175.129 174.700 -0.022 0.000 1.928 104 T CA 1.850 63.936 62.100 -0.023 0.000 2.815 104 T CB -1.224 67.633 68.868 -0.018 0.000 2.611 104 T HN 2.111 nan 8.240 nan 0.000 1.239 105 A N -1.056 121.752 122.820 -0.020 0.000 2.498 105 A HA 0.763 5.083 4.320 -0.000 0.000 0.305 105 A C -0.323 177.252 177.584 -0.014 0.000 1.031 105 A CA 0.399 52.425 52.037 -0.017 0.000 0.998 105 A CB 0.411 19.402 19.000 -0.014 0.000 1.429 105 A HN 1.250 nan 8.150 nan 0.000 0.387 106 A N 0.915 123.726 122.820 -0.015 0.000 2.701 106 A HA 0.870 5.190 4.320 -0.000 0.000 0.290 106 A C 1.261 178.840 177.584 -0.008 0.000 1.267 106 A CA 0.206 52.237 52.037 -0.011 0.000 0.709 106 A CB -0.389 18.605 19.000 -0.010 0.000 1.352 106 A HN 2.093 nan 8.150 nan 0.000 0.519 107 G N -0.753 108.044 108.800 -0.005 0.000 2.516 107 G HA2 0.204 4.164 3.960 -0.000 0.000 0.221 107 G HA3 0.204 4.164 3.960 -0.000 0.000 0.221 107 G C 0.716 175.615 174.900 -0.002 0.000 1.107 107 G CA 1.782 46.880 45.100 -0.002 0.000 0.747 107 G HN 1.674 nan 8.290 nan 0.000 0.567 108 V N -3.601 116.309 119.914 -0.007 0.000 3.193 108 V HA 0.935 5.055 4.120 -0.000 0.000 0.320 108 V C -0.418 175.664 176.094 -0.020 0.000 1.112 108 V CA -1.175 61.119 62.300 -0.010 0.000 1.026 108 V CB 2.063 33.876 31.823 -0.015 0.000 1.128 108 V HN -0.003 nan 8.190 nan 0.000 0.452 109 E N -0.153 120.033 120.200 -0.024 0.000 2.469 109 E HA 0.705 5.055 4.350 -0.000 0.000 0.237 109 E C -1.184 175.394 176.600 -0.036 0.000 0.840 109 E CA -0.168 56.218 56.400 -0.025 0.000 0.894 109 E CB 1.837 31.530 29.700 -0.013 0.000 1.681 109 E HN 0.996 nan 8.360 nan 0.000 0.401 110 V N -0.743 119.154 119.914 -0.027 0.000 2.370 110 V HA 0.964 5.084 4.120 -0.000 0.000 0.283 110 V C -0.053 176.027 176.094 -0.023 0.000 1.023 110 V CA 0.063 62.345 62.300 -0.030 0.000 0.857 110 V CB 0.204 32.013 31.823 -0.023 0.000 0.985 110 V HN 0.718 nan 8.190 nan 0.000 0.443 111 A N 4.876 127.678 122.820 -0.030 0.000 4.729 111 A HA 0.740 5.060 4.320 -0.000 0.000 0.170 111 A C -0.232 177.340 177.584 -0.021 0.000 0.741 111 A CA -0.692 51.334 52.037 -0.018 0.000 0.936 111 A CB 0.761 19.757 19.000 -0.006 0.000 1.982 111 A HN 0.672 nan 8.150 nan 0.000 0.938 112 K N -0.378 120.015 120.400 -0.012 0.000 2.380 112 K HA 0.557 4.877 4.320 -0.000 0.000 0.243 112 K C -0.285 176.310 176.600 -0.009 0.000 1.071 112 K CA -0.512 55.770 56.287 -0.007 0.000 0.942 112 K CB 1.370 33.873 32.500 0.005 0.000 1.324 112 K HN 0.372 nan 8.250 nan 0.000 0.517 113 S N 2.124 117.825 115.700 0.001 0.000 3.870 113 S HA 0.004 4.474 4.470 -0.000 0.000 0.198 113 S C 0.556 175.178 174.600 0.037 0.000 1.336 113 S CA 0.213 58.417 58.200 0.007 0.000 1.049 113 S CB -0.653 62.551 63.200 0.008 0.000 1.412 113 S HN 0.399 nan 8.310 nan 0.000 0.448 114 E N 0.698 120.935 120.200 0.062 0.000 2.208 114 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 114 E C 1.126 177.848 176.600 0.204 0.000 0.988 114 E CA 0.429 56.919 56.400 0.149 0.000 0.828 114 E CB -0.021 29.843 29.700 0.273 0.000 0.763 114 E HN 0.609 nan 8.360 nan 0.000 0.478 115 V N 0.428 120.432 119.914 0.149 0.000 3.503 115 V HA 0.185 4.305 4.120 -0.000 0.000 0.300 115 V C 0.205 176.357 176.094 0.097 0.000 1.099 115 V CA -0.648 61.745 62.300 0.155 0.000 1.117 115 V CB 0.709 32.566 31.823 0.056 0.000 1.122 115 V HN 0.180 nan 8.190 nan 0.000 0.476 116 R N 0.974 121.531 120.500 0.093 0.000 2.888 116 R HA 0.942 5.282 4.340 -0.000 0.000 0.264 116 R C -1.724 174.615 176.300 0.066 0.000 1.045 116 R CA -1.073 55.070 56.100 0.072 0.000 0.962 116 R CB 1.777 32.123 30.300 0.076 0.000 1.210 116 R HN 0.689 nan 8.270 nan 0.000 0.479 117 L N 0.543 121.803 121.223 0.062 0.000 2.982 117 L HA 0.265 4.605 4.340 -0.000 0.000 0.262 117 L C -2.212 174.694 176.870 0.059 0.000 0.932 117 L CA -1.429 53.454 54.840 0.071 0.000 1.058 117 L CB 2.760 44.856 42.059 0.063 0.000 1.665 117 L HN 0.605 nan 8.230 nan 0.000 0.499 118 P HA -0.077 nan 4.420 nan 0.000 0.222 118 P C -0.005 177.318 177.300 0.038 0.000 1.142 118 P CA 1.257 64.384 63.100 0.045 0.000 0.788 118 P CB 0.204 31.930 31.700 0.043 0.000 0.767 119 N N -1.904 116.821 118.700 0.042 0.000 3.040 119 N HA 0.464 5.204 4.740 -0.000 0.000 0.339 119 N C 0.410 175.940 175.510 0.033 0.000 1.387 119 N CA -0.307 52.764 53.050 0.034 0.000 0.745 119 N CB -0.237 38.271 38.487 0.035 0.000 1.237 119 N HN -0.243 nan 8.380 nan 0.000 0.565 120 G N -0.332 108.486 108.800 0.030 0.000 4.232 120 G HA2 0.482 4.442 3.960 -0.000 0.000 0.304 120 G HA3 0.482 4.442 3.960 -0.000 0.000 0.304 120 G C -0.890 174.028 174.900 0.030 0.000 1.295 120 G CA -0.274 44.842 45.100 0.027 0.000 1.398 120 G HN 0.388 nan 8.290 nan 0.000 0.571 121 V N 1.073 121.006 119.914 0.032 0.000 3.327 121 V HA -0.180 3.940 4.120 -0.000 0.000 0.455 121 V C 0.205 176.327 176.094 0.047 0.000 0.681 121 V CA -0.448 61.872 62.300 0.032 0.000 1.970 121 V CB -1.347 30.493 31.823 0.029 0.000 2.431 121 V HN 0.631 nan 8.190 nan 0.000 0.494 122 L N 5.855 127.118 121.223 0.067 0.000 2.375 122 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 122 L C 1.325 178.271 176.870 0.127 0.000 1.107 122 L CA -0.102 54.805 54.840 0.112 0.000 0.806 122 L CB 1.270 43.449 42.059 0.200 0.000 1.146 122 L HN 0.696 nan 8.230 nan 0.000 0.447 123 R N -0.350 120.220 120.500 0.116 0.000 2.556 123 R HA 0.126 4.466 4.340 -0.000 0.000 0.276 123 R C -0.071 176.279 176.300 0.085 0.000 0.931 123 R CA -0.221 55.934 56.100 0.092 0.000 1.061 123 R CB 0.415 30.741 30.300 0.042 0.000 1.432 123 R HN 0.529 nan 8.270 nan 0.000 0.547 124 T N 3.539 118.132 114.554 0.065 0.000 2.778 124 T HA -0.031 4.319 4.350 -0.000 0.000 0.282 124 T C 0.542 175.254 174.700 0.020 0.000 0.983 124 T CA 0.693 62.803 62.100 0.015 0.000 1.193 124 T CB 0.542 69.394 68.868 -0.026 0.000 0.938 124 T HN 0.236 nan 8.240 nan 0.000 0.523 125 T N 1.832 116.395 114.554 0.015 0.000 2.779 125 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 125 T C 1.096 175.799 174.700 0.006 0.000 0.938 125 T CA -0.149 61.965 62.100 0.024 0.000 1.119 125 T CB 1.231 70.108 68.868 0.016 0.000 0.891 125 T HN 0.798 nan 8.240 nan 0.000 0.526 126 G N 2.898 111.707 108.800 0.015 0.000 2.302 126 G HA2 0.183 4.143 3.960 -0.000 0.000 0.108 126 G HA3 0.183 4.143 3.960 -0.000 0.000 0.108 126 G C -0.982 173.923 174.900 0.009 0.000 0.930 126 G CA -0.530 44.569 45.100 -0.001 0.000 1.168 126 G HN 0.748 nan 8.290 nan 0.000 0.398 127 E N -0.175 120.010 120.200 -0.024 0.000 2.393 127 E HA 0.619 4.969 4.350 -0.000 0.000 0.273 127 E C -1.801 174.767 176.600 -0.054 0.000 0.918 127 E CA -0.758 55.642 56.400 -0.001 0.000 0.773 127 E CB 2.494 32.189 29.700 -0.008 0.000 1.275 127 E HN 0.369 nan 8.360 nan 0.000 0.451 128 H N 1.495 120.575 119.070 0.016 0.000 3.018 128 H HA 0.200 4.756 4.556 -0.000 0.000 0.334 128 H C -1.149 174.195 175.328 0.027 0.000 0.983 128 H CA -0.350 55.710 56.048 0.021 0.000 1.363 128 H CB 1.559 31.334 29.762 0.021 0.000 1.668 128 H HN 0.454 nan 8.280 nan 0.000 0.513 129 E N 2.866 123.153 120.200 0.144 0.000 2.947 129 E HA 0.135 4.485 4.350 -0.000 0.000 0.229 129 E C 0.361 177.044 176.600 0.138 0.000 1.158 129 E CA -0.388 56.081 56.400 0.116 0.000 1.441 129 E CB 0.599 30.336 29.700 0.062 0.000 1.414 129 E HN 0.374 nan 8.360 nan 0.000 0.432 130 V N -1.042 118.983 119.914 0.185 0.000 3.051 130 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 130 V C 0.437 176.624 176.094 0.156 0.000 1.083 130 V CA -0.807 61.590 62.300 0.163 0.000 1.104 130 V CB 1.434 33.340 31.823 0.140 0.000 1.027 130 V HN 0.273 nan 8.190 nan 0.000 0.483 131 S N 3.322 119.123 115.700 0.169 0.000 2.621 131 S HA 0.848 5.318 4.470 -0.000 0.000 0.302 131 S C -0.814 173.926 174.600 0.233 0.000 1.093 131 S CA -0.599 57.732 58.200 0.218 0.000 1.017 131 S CB 1.769 65.127 63.200 0.264 0.000 1.077 131 S HN 1.442 nan 8.310 nan 0.000 0.517 132 F N 0.400 120.392 119.950 0.069 0.000 2.593 132 F HA 0.799 5.326 4.527 -0.000 0.000 0.320 132 F C -1.062 174.682 175.800 -0.094 0.000 1.060 132 F CA -0.893 57.105 58.000 -0.003 0.000 0.940 132 F CB 1.872 40.873 39.000 0.002 0.000 1.268 132 F HN 0.590 nan 8.300 nan 0.000 0.475 133 Q N 2.538 121.838 119.800 -0.832 0.000 2.337 133 Q HA 0.627 4.967 4.340 -0.000 0.000 0.270 133 Q C -0.840 174.673 176.000 -0.812 0.000 1.043 133 Q CA -0.409 54.850 55.803 -0.907 0.000 0.794 133 Q CB 2.223 30.703 28.738 -0.430 0.000 1.281 133 Q HN 0.732 nan 8.270 nan 0.000 0.446 134 V N 3.053 122.546 119.914 -0.701 0.000 3.686 134 V HA 0.300 4.420 4.120 -0.000 0.000 0.299 134 V C -1.147 174.902 176.094 -0.074 0.000 1.607 134 V CA 0.118 62.296 62.300 -0.204 0.000 1.172 134 V CB 0.573 32.450 31.823 0.091 0.000 0.972 134 V HN 0.856 nan 8.190 nan 0.000 0.442 135 H N -1.142 117.758 119.070 -0.283 0.000 2.967 135 H HA 0.299 4.855 4.556 -0.000 0.000 0.318 135 H C -0.172 175.017 175.328 -0.232 0.000 1.375 135 H CA 0.281 56.216 56.048 -0.188 0.000 1.132 135 H CB 1.959 31.645 29.762 -0.127 0.000 1.848 135 H HN -0.083 nan 8.280 nan 0.000 0.524 136 S N 0.954 116.434 115.700 -0.366 0.000 2.803 136 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 136 S C 0.585 175.212 174.600 0.045 0.000 0.953 136 S CA 0.591 58.687 58.200 -0.174 0.000 0.983 136 S CB -0.026 63.051 63.200 -0.206 0.000 0.784 136 S HN 0.474 nan 8.310 nan 0.000 0.498 137 E N -0.839 119.430 120.200 0.115 0.000 2.652 137 E HA 0.115 4.465 4.350 -0.000 0.000 0.197 137 E C -0.321 176.386 176.600 0.179 0.000 0.936 137 E CA -0.035 56.487 56.400 0.204 0.000 1.638 137 E CB 0.442 30.260 29.700 0.197 0.000 1.884 137 E HN 0.119 nan 8.360 nan 0.000 1.005 138 V N 2.670 122.558 119.914 -0.043 0.000 2.715 138 V HA 0.168 4.287 4.120 -0.000 0.000 0.299 138 V C -0.357 175.506 176.094 -0.385 0.000 1.054 138 V CA 0.717 62.962 62.300 -0.092 0.000 1.077 138 V CB 0.100 31.831 31.823 -0.153 0.000 0.972 138 V HN 0.055 nan 8.190 nan 0.000 0.484 139 F N 0.881 120.766 119.950 -0.108 0.000 3.084 139 F HA 0.910 5.437 4.527 -0.000 0.000 0.336 139 F C 0.247 176.066 175.800 0.031 0.000 1.230 139 F CA -0.359 57.584 58.000 -0.095 0.000 0.993 139 F CB 1.397 40.376 39.000 -0.036 0.000 1.496 139 F HN 0.597 nan 8.300 nan 0.000 0.522 140 A N 0.296 123.313 122.820 0.328 0.000 2.608 140 A HA 0.811 5.131 4.320 -0.000 0.000 0.292 140 A C -1.921 175.782 177.584 0.199 0.000 1.066 140 A CA -0.885 51.316 52.037 0.273 0.000 0.676 140 A CB 1.865 21.090 19.000 0.374 0.000 1.277 140 A HN 0.642 nan 8.150 nan 0.000 0.413 141 K N 0.826 121.312 120.400 0.144 0.000 2.695 141 K HA 0.540 4.860 4.320 -0.000 0.000 0.255 141 K C -0.497 176.154 176.600 0.086 0.000 1.016 141 K CA -0.468 55.882 56.287 0.105 0.000 0.928 141 K CB 2.010 34.556 32.500 0.076 0.000 1.235 141 K HN 0.956 nan 8.250 nan 0.000 0.467 142 V N 0.462 120.428 119.914 0.087 0.000 3.344 142 V HA 0.667 4.787 4.120 -0.000 0.000 0.301 142 V C 0.192 176.333 176.094 0.077 0.000 1.286 142 V CA -0.597 61.745 62.300 0.070 0.000 1.028 142 V CB 0.923 32.779 31.823 0.055 0.000 1.223 142 V HN 0.756 nan 8.190 nan 0.000 0.478 143 I N -1.721 118.892 120.570 0.073 0.000 4.031 143 I HA 0.968 5.138 4.170 -0.000 0.000 0.263 143 I C -0.637 175.536 176.117 0.093 0.000 1.059 143 I CA -0.711 60.639 61.300 0.084 0.000 1.413 143 I CB 1.463 39.495 38.000 0.054 0.000 1.218 143 I HN 0.793 nan 8.210 nan 0.000 0.398 144 V N -1.581 118.378 119.914 0.075 0.000 3.252 144 V HA 0.655 4.775 4.120 -0.000 0.000 0.294 144 V C -1.704 174.418 176.094 0.046 0.000 1.661 144 V CA -0.680 61.660 62.300 0.066 0.000 1.030 144 V CB 1.287 33.175 31.823 0.109 0.000 1.131 144 V HN 0.999 nan 8.190 nan 0.000 0.480 145 N N -0.683 118.041 118.700 0.040 0.000 2.446 145 N HA 0.746 5.486 4.740 -0.000 0.000 0.272 145 N C -1.398 174.129 175.510 0.028 0.000 1.127 145 N CA 0.106 53.174 53.050 0.029 0.000 0.896 145 N CB 2.301 40.800 38.487 0.021 0.000 1.658 145 N HN 1.637 nan 8.380 nan 0.000 0.483 146 V N 0.672 120.601 119.914 0.025 0.000 2.823 146 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 146 V C 0.354 176.460 176.094 0.019 0.000 1.072 146 V CA -0.396 61.918 62.300 0.024 0.000 0.937 146 V CB 1.374 33.212 31.823 0.025 0.000 1.013 146 V HN 0.579 nan 8.190 nan 0.000 0.430 147 V N -0.206 119.720 119.914 0.021 0.000 3.305 147 V HA 0.849 4.969 4.120 -0.000 0.000 0.247 147 V C 0.864 176.971 176.094 0.022 0.000 1.426 147 V CA 0.226 62.537 62.300 0.019 0.000 1.162 147 V CB -0.259 31.575 31.823 0.018 0.000 0.961 147 V HN 2.963 nan 8.190 nan 0.000 0.449 148 A N 0.786 123.623 122.820 0.028 0.000 2.389 148 A HA -0.089 4.231 4.320 -0.000 0.000 0.668 148 A C -0.155 177.455 177.584 0.044 0.000 0.196 148 A CA 0.689 52.746 52.037 0.034 0.000 0.132 148 A CB -1.731 17.283 19.000 0.024 0.000 3.869 148 A HN 0.836 nan 8.150 nan 0.000 0.534 149 E N 0.000 120.239 120.200 0.065 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.441 56.400 0.069 0.000 0.976 149 E CB 0.000 29.746 29.700 0.076 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440