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 1yhu_1_F DATA FIRST_RESID 1 DATA SEQUENCE DYVcGPLQRL KVKRQWAEAY GSGNSREEFG HFIWSHVFQH SPAARDMFKR DATA SEQUENCE VRGDNIHTPA FRAHATRVLG GLDMCIALLD DEPVLNTQLA HLAKQHETRG DATA SEQUENCE VEAAHYDTVN HAVMMGVENV IGSEVFDQDA WKPcLNVITN GIQG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.101 176.300 -0.332 0.000 2.045 1 D CA 0.000 53.768 54.000 -0.387 0.000 0.868 1 D CB 0.000 40.626 40.800 -0.290 0.000 0.688 2 Y N -2.512 117.781 120.300 -0.011 0.000 3.080 2 Y HA 0.563 5.113 4.550 -0.000 0.000 0.254 2 Y C 0.118 176.006 175.900 -0.020 0.000 2.152 2 Y CA -1.414 56.679 58.100 -0.012 0.000 1.006 2 Y CB 0.099 38.555 38.460 -0.007 0.000 2.289 2 Y HN -0.215 nan 8.280 nan 0.000 0.403 3 V N 0.085 120.137 119.914 0.230 0.000 3.677 3 V HA -0.240 3.880 4.120 -0.000 0.000 0.479 3 V C 0.251 176.367 176.094 0.036 0.000 0.682 3 V CA -0.212 62.125 62.300 0.061 0.000 1.977 3 V CB -1.540 30.331 31.823 0.080 0.000 2.402 3 V HN 1.198 nan 8.190 nan 0.000 0.501 4 c N 7.579 126.176 118.600 -0.004 0.000 3.031 4 c HA 0.530 5.100 4.570 -0.000 0.000 0.489 4 c C 1.604 175.670 174.090 -0.041 0.000 1.020 4 c CA 0.055 56.365 56.329 -0.032 0.000 1.104 4 c CB -2.097 40.382 42.510 -0.052 0.000 1.470 4 c HN 1.347 nan 8.230 nan 0.000 0.583 5 G N 5.284 114.067 108.800 -0.028 0.000 2.684 5 G HA2 0.283 4.243 3.960 -0.000 0.000 0.255 5 G HA3 0.283 4.243 3.960 -0.000 0.000 0.255 5 G C -0.725 174.149 174.900 -0.042 0.000 1.219 5 G CA -0.417 44.666 45.100 -0.029 0.000 0.901 5 G HN 0.463 nan 8.290 nan 0.000 0.548 6 P HA -0.112 nan 4.420 nan 0.000 0.218 6 P C 1.924 179.197 177.300 -0.045 0.000 1.148 6 P CA 1.038 64.114 63.100 -0.041 0.000 0.822 6 P CB 0.202 31.883 31.700 -0.030 0.000 0.784 7 L N -0.502 120.698 121.223 -0.038 0.000 2.072 7 L HA -0.143 4.196 4.340 -0.000 0.000 0.205 7 L C 2.940 179.776 176.870 -0.057 0.000 1.079 7 L CA 1.212 56.029 54.840 -0.039 0.000 0.752 7 L CB -1.035 41.007 42.059 -0.027 0.000 0.906 7 L HN -0.030 nan 8.230 nan 0.000 0.436 8 Q N 0.433 120.194 119.800 -0.065 0.000 2.135 8 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 8 Q C 2.134 178.047 176.000 -0.146 0.000 0.981 8 Q CA 1.367 57.113 55.803 -0.095 0.000 0.856 8 Q CB -0.517 28.172 28.738 -0.083 0.000 0.902 8 Q HN 0.552 nan 8.270 nan 0.000 0.425 9 R N 0.505 120.929 120.500 -0.127 0.000 2.073 9 R HA 0.008 4.348 4.340 -0.000 0.000 0.234 9 R C 2.634 178.852 176.300 -0.137 0.000 1.134 9 R CA 0.913 56.922 56.100 -0.152 0.000 0.952 9 R CB -0.522 29.711 30.300 -0.112 0.000 0.850 9 R HN 0.209 nan 8.270 nan 0.000 0.433 10 L N 1.060 122.230 121.223 -0.089 0.000 2.043 10 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 10 L C 2.626 179.460 176.870 -0.060 0.000 1.075 10 L CA 1.455 56.260 54.840 -0.059 0.000 0.752 10 L CB -0.453 41.584 42.059 -0.037 0.000 0.891 10 L HN 0.127 nan 8.230 nan 0.000 0.432 11 K N 0.378 120.731 120.400 -0.079 0.000 1.985 11 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 11 K C 1.813 178.345 176.600 -0.112 0.000 1.047 11 K CA 1.841 58.089 56.287 -0.065 0.000 0.932 11 K CB -0.671 31.785 32.500 -0.072 0.000 0.716 11 K HN 0.041 nan 8.250 nan 0.000 0.439 12 V N 1.495 121.223 119.914 -0.311 0.000 2.332 12 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 12 V C 2.297 178.225 176.094 -0.276 0.000 1.055 12 V CA 2.217 64.129 62.300 -0.647 0.000 1.038 12 V CB -0.523 30.709 31.823 -0.985 0.000 0.651 12 V HN 0.370 nan 8.190 nan 0.000 0.450 13 K N -0.244 120.064 120.400 -0.153 0.000 2.020 13 K HA -0.263 4.057 4.320 -0.000 0.000 0.212 13 K C 2.440 179.119 176.600 0.130 0.000 1.050 13 K CA 2.147 58.435 56.287 0.001 0.000 0.929 13 K CB -0.301 32.190 32.500 -0.014 0.000 0.714 13 K HN 0.317 nan 8.250 nan 0.000 0.443 14 R N 1.154 121.706 120.500 0.087 0.000 2.073 14 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 14 R C 2.277 178.687 176.300 0.182 0.000 1.134 14 R CA 1.649 57.819 56.100 0.116 0.000 0.952 14 R CB -0.000 30.345 30.300 0.074 0.000 0.850 14 R HN 0.270 nan 8.270 nan 0.000 0.433 15 Q N -0.546 119.408 119.800 0.255 0.000 2.124 15 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 15 Q C 1.854 178.152 176.000 0.498 0.000 0.977 15 Q CA 1.536 57.578 55.803 0.398 0.000 0.850 15 Q CB -0.311 28.816 28.738 0.649 0.000 0.901 15 Q HN 0.578 nan 8.270 nan 0.000 0.429 16 W N 1.213 122.771 121.300 0.431 0.000 2.358 16 W HA -0.221 4.439 4.660 -0.000 0.000 0.303 16 W C 1.981 178.635 176.519 0.225 0.000 1.208 16 W CA 1.563 59.164 57.345 0.427 0.000 1.274 16 W CB -0.205 29.436 29.460 0.302 0.000 1.138 16 W HN 0.145 nan 8.180 nan 0.000 0.515 17 A N 0.806 123.740 122.820 0.190 0.000 1.884 17 A HA -0.336 3.984 4.320 -0.000 0.000 0.219 17 A C 1.984 179.514 177.584 -0.090 0.000 1.197 17 A CA 2.310 54.373 52.037 0.044 0.000 0.637 17 A CB -1.365 17.700 19.000 0.109 0.000 0.827 17 A HN 0.533 nan 8.150 nan 0.000 0.450 18 E N -0.627 119.540 120.200 -0.055 0.000 2.077 18 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 18 E C 2.231 178.669 176.600 -0.269 0.000 0.989 18 E CA 0.984 57.314 56.400 -0.116 0.000 0.800 18 E CB -0.223 29.445 29.700 -0.053 0.000 0.746 18 E HN 0.576 nan 8.360 nan 0.000 0.452 19 A N 0.272 122.867 122.820 -0.373 0.000 1.898 19 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 19 A C 1.789 178.739 177.584 -1.056 0.000 1.181 19 A CA 1.011 52.592 52.037 -0.759 0.000 0.620 19 A CB -0.689 17.836 19.000 -0.793 0.000 0.819 19 A HN 0.470 nan 8.150 nan 0.000 0.442 20 Y N 1.561 121.202 120.300 -1.098 0.000 2.542 20 Y HA 0.296 4.846 4.550 -0.000 0.000 0.326 20 Y C 1.637 177.266 175.900 -0.451 0.000 1.218 20 Y CA -0.231 57.358 58.100 -0.853 0.000 1.277 20 Y CB -1.188 36.630 38.460 -1.070 0.000 1.064 20 Y HN 0.495 nan 8.280 nan 0.000 0.499 21 G N 0.179 108.740 108.800 -0.398 0.000 2.551 21 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.383 21 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.383 21 G C 1.340 176.110 174.900 -0.215 0.000 1.370 21 G CA 0.785 45.717 45.100 -0.279 0.000 0.940 21 G HN 0.405 nan 8.290 nan 0.000 0.524 22 S N -0.716 114.878 115.700 -0.177 0.000 2.441 22 S HA 0.400 4.870 4.470 -0.000 0.000 0.224 22 S C 1.671 176.181 174.600 -0.150 0.000 1.043 22 S CA 1.416 59.539 58.200 -0.129 0.000 0.948 22 S CB 0.644 63.789 63.200 -0.091 0.000 0.810 22 S HN 2.276 nan 8.310 nan 0.000 0.504 23 G N 0.938 109.628 108.800 -0.184 0.000 3.800 23 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.221 23 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.221 23 G C 0.249 175.073 174.900 -0.127 0.000 0.893 23 G CA 0.134 45.126 45.100 -0.179 0.000 0.986 23 G HN 0.404 nan 8.290 nan 0.000 0.719 24 N N 0.378 119.009 118.700 -0.115 0.000 2.804 24 N HA -0.043 4.697 4.740 -0.000 0.000 0.233 24 N C 2.346 177.822 175.510 -0.056 0.000 1.020 24 N CA 0.961 53.968 53.050 -0.071 0.000 1.164 24 N CB 0.066 38.518 38.487 -0.059 0.000 1.571 24 N HN 0.201 nan 8.380 nan 0.000 0.551 25 S N 0.838 116.497 115.700 -0.067 0.000 2.559 25 S HA -0.044 4.426 4.470 -0.000 0.000 0.250 25 S C 1.470 176.080 174.600 0.017 0.000 0.977 25 S CA 0.417 58.595 58.200 -0.038 0.000 0.958 25 S CB -0.521 62.633 63.200 -0.076 0.000 0.751 25 S HN 0.310 nan 8.310 nan 0.000 0.534 26 R N 1.016 121.512 120.500 -0.007 0.000 2.152 26 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 26 R C 2.445 178.846 176.300 0.169 0.000 1.117 26 R CA 1.246 57.396 56.100 0.084 0.000 0.981 26 R CB -0.242 30.023 30.300 -0.059 0.000 0.870 26 R HN 0.583 nan 8.270 nan 0.000 0.451 27 E N 1.020 121.288 120.200 0.114 0.000 2.047 27 E HA -0.234 4.115 4.350 -0.000 0.000 0.191 27 E C 1.723 178.436 176.600 0.188 0.000 0.987 27 E CA 1.255 57.738 56.400 0.137 0.000 0.799 27 E CB 0.156 29.911 29.700 0.092 0.000 0.752 27 E HN 0.325 nan 8.360 nan 0.000 0.449 28 E N -0.620 119.675 120.200 0.158 0.000 2.152 28 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 28 E C 1.910 178.694 176.600 0.307 0.000 0.983 28 E CA 0.573 57.082 56.400 0.181 0.000 0.818 28 E CB -0.202 29.555 29.700 0.095 0.000 0.758 28 E HN 0.161 nan 8.360 nan 0.000 0.467 29 F N 0.745 120.753 119.950 0.097 0.000 2.134 29 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 29 F C 1.926 177.844 175.800 0.197 0.000 1.097 29 F CA 1.834 59.889 58.000 0.091 0.000 1.264 29 F CB -0.883 38.126 39.000 0.015 0.000 1.001 29 F HN 0.058 nan 8.300 nan 0.000 0.479 30 G N -0.642 108.257 108.800 0.166 0.000 2.433 30 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 30 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 30 G C 1.864 176.913 174.900 0.248 0.000 1.186 30 G CA 0.960 46.147 45.100 0.146 0.000 0.779 30 G HN 0.528 nan 8.290 nan 0.000 0.543 31 H N 0.094 119.277 119.070 0.187 0.000 2.289 31 H HA -0.180 4.376 4.556 -0.000 0.000 0.296 31 H C 2.240 177.628 175.328 0.099 0.000 1.091 31 H CA 1.919 58.055 56.048 0.146 0.000 1.274 31 H CB -0.560 29.275 29.762 0.123 0.000 1.364 31 H HN 0.302 nan 8.280 nan 0.000 0.490 32 F N 1.037 121.110 119.950 0.204 0.000 2.043 32 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 32 F C 2.688 178.419 175.800 -0.115 0.000 1.121 32 F CA 2.052 60.095 58.000 0.072 0.000 1.199 32 F CB -0.733 38.305 39.000 0.063 0.000 0.968 32 F HN 0.113 nan 8.300 nan 0.000 0.478 33 I N -0.821 119.746 120.570 -0.004 0.000 2.044 33 I HA -0.406 3.764 4.170 -0.000 0.000 0.234 33 I C 2.335 178.138 176.117 -0.523 0.000 1.031 33 I CA 2.330 63.446 61.300 -0.307 0.000 1.305 33 I CB -1.015 36.683 38.000 -0.503 0.000 1.026 33 I HN 0.277 nan 8.210 nan 0.000 0.392 34 W N 0.627 121.754 121.300 -0.289 0.000 2.325 34 W HA -0.259 4.401 4.660 -0.000 0.000 0.299 34 W C 3.131 179.263 176.519 -0.645 0.000 1.215 34 W CA 1.606 58.664 57.345 -0.479 0.000 1.244 34 W CB -0.597 28.736 29.460 -0.211 0.000 1.140 34 W HN 0.163 nan 8.180 nan 0.000 0.523 35 S N -0.640 114.840 115.700 -0.366 0.000 2.353 35 S HA -0.331 4.139 4.470 -0.000 0.000 0.222 35 S C 1.769 176.173 174.600 -0.327 0.000 1.035 35 S CA 1.991 59.950 58.200 -0.401 0.000 1.025 35 S CB -0.641 62.224 63.200 -0.559 0.000 0.902 35 S HN 0.414 nan 8.310 nan 0.000 0.440 36 H N 0.520 119.271 119.070 -0.531 0.000 2.352 36 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 36 H C 1.974 177.158 175.328 -0.240 0.000 1.097 36 H CA 1.930 57.712 56.048 -0.443 0.000 1.311 36 H CB -0.584 28.830 29.762 -0.581 0.000 1.377 36 H HN 0.240 nan 8.280 nan 0.000 0.504 37 V N 0.078 119.799 119.914 -0.321 0.000 2.282 37 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 37 V C 2.144 178.167 176.094 -0.117 0.000 1.057 37 V CA 2.190 64.310 62.300 -0.300 0.000 1.032 37 V CB -0.763 30.697 31.823 -0.605 0.000 0.645 37 V HN 0.457 nan 8.190 nan 0.000 0.447 38 F N -0.557 119.364 119.950 -0.048 0.000 2.407 38 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 38 F C 2.582 178.322 175.800 -0.099 0.000 1.097 38 F CA 0.592 58.562 58.000 -0.049 0.000 1.422 38 F CB -0.192 38.762 39.000 -0.078 0.000 1.067 38 F HN 0.182 nan 8.300 nan 0.000 0.539 39 Q N -0.523 119.252 119.800 -0.041 0.000 2.167 39 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 39 Q C 1.840 177.722 176.000 -0.196 0.000 0.970 39 Q CA 1.012 56.715 55.803 -0.168 0.000 0.855 39 Q CB -0.123 28.417 28.738 -0.330 0.000 0.911 39 Q HN 0.536 nan 8.270 nan 0.000 0.438 40 H N -0.409 118.577 119.070 -0.141 0.000 2.329 40 H HA 0.145 4.701 4.556 -0.000 0.000 0.306 40 H C 0.460 175.790 175.328 0.004 0.000 1.062 40 H CA 0.860 56.854 56.048 -0.090 0.000 1.364 40 H CB 0.480 30.175 29.762 -0.111 0.000 1.409 40 H HN -0.025 nan 8.280 nan 0.000 0.519 41 S N 3.206 119.025 115.700 0.199 0.000 2.252 41 S HA 0.125 4.595 4.470 -0.000 0.000 0.180 41 S C -1.639 173.081 174.600 0.200 0.000 1.534 41 S CA -1.074 57.238 58.200 0.188 0.000 1.141 41 S CB 1.598 64.921 63.200 0.206 0.000 1.122 41 S HN 0.314 nan 8.310 nan 0.000 0.475 42 P HA -0.169 nan 4.420 nan 0.000 0.218 42 P C 1.315 178.618 177.300 0.005 0.000 1.146 42 P CA 1.017 64.147 63.100 0.050 0.000 0.813 42 P CB 0.204 31.913 31.700 0.015 0.000 0.778 43 A N 0.872 123.725 122.820 0.055 0.000 1.930 43 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 43 A C 2.549 180.169 177.584 0.060 0.000 1.175 43 A CA 1.891 53.957 52.037 0.049 0.000 0.627 43 A CB -1.530 17.522 19.000 0.086 0.000 0.815 43 A HN 0.232 nan 8.150 nan 0.000 0.443 44 A N -0.074 122.823 122.820 0.128 0.000 2.042 44 A HA -0.246 4.074 4.320 -0.000 0.000 0.222 44 A C 2.150 179.882 177.584 0.247 0.000 1.167 44 A CA 1.677 53.825 52.037 0.185 0.000 0.649 44 A CB -0.572 18.618 19.000 0.317 0.000 0.809 44 A HN 0.577 nan 8.150 nan 0.000 0.457 45 R N -0.432 120.007 120.500 -0.101 0.000 2.139 45 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 45 R C 1.226 177.512 176.300 -0.024 0.000 1.145 45 R CA 1.481 57.358 56.100 -0.372 0.000 0.976 45 R CB -0.450 29.449 30.300 -0.669 0.000 0.866 45 R HN 0.497 nan 8.270 nan 0.000 0.449 46 D N 0.239 120.623 120.400 -0.026 0.000 2.265 46 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 46 D C 1.621 177.895 176.300 -0.044 0.000 0.977 46 D CA 1.222 55.207 54.000 -0.025 0.000 0.871 46 D CB -0.047 40.743 40.800 -0.016 0.000 0.925 46 D HN 0.328 nan 8.370 nan 0.000 0.485 47 M N -1.098 118.456 119.600 -0.077 0.000 2.506 47 M HA 0.036 4.516 4.480 -0.000 0.000 0.260 47 M C 0.419 176.401 176.300 -0.531 0.000 1.104 47 M CA 0.577 55.679 55.300 -0.330 0.000 1.112 47 M CB 0.154 32.449 32.600 -0.509 0.000 1.401 47 M HN -0.112 nan 8.290 nan 0.000 0.473 48 F N 0.055 119.956 119.950 -0.083 0.000 2.837 48 F HA 0.259 4.786 4.527 -0.000 0.000 0.298 48 F C 1.363 177.096 175.800 -0.110 0.000 1.161 48 F CA -0.289 57.631 58.000 -0.133 0.000 1.353 48 F CB -0.491 38.444 39.000 -0.109 0.000 0.951 48 F HN -0.069 nan 8.300 nan 0.000 0.508 49 K N 0.374 120.774 120.400 -0.001 0.000 2.211 49 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 49 K C 2.249 178.843 176.600 -0.010 0.000 1.047 49 K CA 0.968 57.248 56.287 -0.011 0.000 0.935 49 K CB -0.013 32.467 32.500 -0.034 0.000 0.728 49 K HN 0.288 nan 8.250 nan 0.000 0.452 50 R N 1.166 121.648 120.500 -0.029 0.000 2.153 50 R HA -0.054 4.286 4.340 -0.000 0.000 0.218 50 R C 1.000 177.293 176.300 -0.012 0.000 1.072 50 R CA 1.071 57.154 56.100 -0.029 0.000 0.990 50 R CB 0.394 30.663 30.300 -0.053 0.000 0.889 50 R HN 0.117 nan 8.270 nan 0.000 0.452 51 V N -1.268 118.645 119.914 -0.002 0.000 2.843 51 V HA 0.419 4.539 4.120 -0.000 0.000 0.366 51 V C -0.408 175.765 176.094 0.131 0.000 1.283 51 V CA -0.798 61.512 62.300 0.016 0.000 1.303 51 V CB 0.517 32.269 31.823 -0.119 0.000 1.418 51 V HN 0.169 nan 8.190 nan 0.000 0.598 52 R N 0.732 121.288 120.500 0.094 0.000 3.416 52 R HA -0.185 4.155 4.340 -0.000 0.000 0.263 52 R C 1.411 177.753 176.300 0.070 0.000 1.053 52 R CA 0.777 56.926 56.100 0.082 0.000 0.705 52 R CB -2.128 28.226 30.300 0.091 0.000 1.124 52 R HN 0.946 nan 8.270 nan 0.000 0.444 53 G N 1.058 109.913 108.800 0.091 0.000 2.564 53 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 53 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 53 G C 1.144 175.858 174.900 -0.310 0.000 1.124 53 G CA 0.830 45.904 45.100 -0.043 0.000 0.764 53 G HN 0.619 nan 8.290 nan 0.000 0.550 54 D N -0.563 119.723 120.400 -0.190 0.000 2.249 54 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 54 D C 0.741 176.935 176.300 -0.176 0.000 0.962 54 D CA 0.138 54.022 54.000 -0.195 0.000 0.860 54 D CB -0.059 40.676 40.800 -0.107 0.000 0.955 54 D HN 0.413 nan 8.370 nan 0.000 0.505 55 N N 0.550 119.154 118.700 -0.159 0.000 2.609 55 N HA 0.182 4.922 4.740 -0.000 0.000 0.268 55 N C 1.197 176.577 175.510 -0.217 0.000 1.106 55 N CA -0.381 52.614 53.050 -0.091 0.000 0.823 55 N CB 1.170 39.669 38.487 0.020 0.000 1.263 55 N HN 0.007 nan 8.380 nan 0.000 0.533 56 I N -0.213 120.047 120.570 -0.517 0.000 2.916 56 I HA -0.050 4.120 4.170 -0.000 0.000 0.267 56 I C 0.020 175.961 176.117 -0.293 0.000 1.263 56 I CA 0.830 61.623 61.300 -0.846 0.000 1.471 56 I CB -0.376 36.978 38.000 -1.076 0.000 1.089 56 I HN 0.419 nan 8.210 nan 0.000 0.468 57 H N 1.633 120.709 119.070 0.010 0.000 2.820 57 H HA 0.358 4.914 4.556 -0.000 0.000 0.291 57 H C -0.506 174.875 175.328 0.087 0.000 1.412 57 H CA 0.037 56.144 56.048 0.099 0.000 1.176 57 H CB -0.408 29.402 29.762 0.080 0.000 1.467 57 H HN 0.226 nan 8.280 nan 0.000 0.517 58 T N 1.166 115.825 114.554 0.176 0.000 2.886 58 T HA 0.100 4.450 4.350 -0.000 0.000 0.292 58 T C -1.654 173.139 174.700 0.155 0.000 1.012 58 T CA -1.558 60.633 62.100 0.152 0.000 0.982 58 T CB 2.489 71.436 68.868 0.131 0.000 1.018 58 T HN 0.073 nan 8.240 nan 0.000 0.451 59 P HA -0.230 nan 4.420 nan 0.000 0.216 59 P C 1.439 178.794 177.300 0.092 0.000 1.154 59 P CA 1.446 64.602 63.100 0.093 0.000 0.865 59 P CB 0.060 31.800 31.700 0.068 0.000 0.789 60 A N -0.302 122.575 122.820 0.094 0.000 1.859 60 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 60 A C 2.249 179.890 177.584 0.095 0.000 1.198 60 A CA 1.897 53.983 52.037 0.082 0.000 0.629 60 A CB -1.877 17.171 19.000 0.080 0.000 0.830 60 A HN 0.198 nan 8.150 nan 0.000 0.446 61 F N 0.384 120.339 119.950 0.008 0.000 2.206 61 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 61 F C 2.471 178.276 175.800 0.009 0.000 1.090 61 F CA 1.530 59.523 58.000 -0.012 0.000 1.323 61 F CB -0.136 38.828 39.000 -0.060 0.000 1.028 61 F HN 0.100 nan 8.300 nan 0.000 0.492 62 R N 0.242 120.864 120.500 0.203 0.000 2.103 62 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 62 R C 2.412 178.717 176.300 0.008 0.000 1.142 62 R CA 1.340 57.521 56.100 0.135 0.000 0.960 62 R CB -0.985 29.403 30.300 0.147 0.000 0.858 62 R HN 0.392 nan 8.270 nan 0.000 0.439 63 A N 0.591 123.414 122.820 0.005 0.000 1.933 63 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 63 A C 1.945 179.483 177.584 -0.078 0.000 1.175 63 A CA 1.815 53.845 52.037 -0.012 0.000 0.628 63 A CB -0.676 18.332 19.000 0.013 0.000 0.814 63 A HN 0.443 nan 8.150 nan 0.000 0.444 64 H N 0.253 119.155 119.070 -0.279 0.000 2.270 64 H HA -0.006 4.550 4.556 -0.000 0.000 0.299 64 H C 2.183 177.264 175.328 -0.411 0.000 1.077 64 H CA 2.272 58.075 56.048 -0.408 0.000 1.294 64 H CB -0.515 28.807 29.762 -0.732 0.000 1.371 64 H HN 0.348 nan 8.280 nan 0.000 0.491 65 A N -0.386 122.006 122.820 -0.714 0.000 1.948 65 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 65 A C 2.498 180.003 177.584 -0.132 0.000 1.177 65 A CA 2.395 54.165 52.037 -0.445 0.000 0.636 65 A CB -1.256 17.668 19.000 -0.127 0.000 0.815 65 A HN 0.651 nan 8.150 nan 0.000 0.449 66 T N -0.300 114.206 114.554 -0.080 0.000 2.684 66 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 66 T C 2.037 176.762 174.700 0.041 0.000 1.036 66 T CA 1.637 63.762 62.100 0.041 0.000 1.148 66 T CB -0.274 68.617 68.868 0.038 0.000 0.863 66 T HN 0.567 nan 8.240 nan 0.000 0.436 67 R N 0.385 120.848 120.500 -0.061 0.000 2.081 67 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 67 R C 2.555 178.844 176.300 -0.018 0.000 1.131 67 R CA 1.152 57.231 56.100 -0.035 0.000 0.960 67 R CB -0.882 29.376 30.300 -0.070 0.000 0.856 67 R HN 0.273 nan 8.270 nan 0.000 0.436 68 V N 1.410 121.256 119.914 -0.113 0.000 2.220 68 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 68 V C 2.268 178.430 176.094 0.115 0.000 1.049 68 V CA 1.714 64.024 62.300 0.017 0.000 1.003 68 V CB -0.592 31.279 31.823 0.079 0.000 0.634 68 V HN 0.161 nan 8.190 nan 0.000 0.444 69 L N 1.206 122.537 121.223 0.180 0.000 2.081 69 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 69 L C 2.526 179.521 176.870 0.208 0.000 1.080 69 L CA 2.311 57.315 54.840 0.273 0.000 0.754 69 L CB -1.565 40.763 42.059 0.448 0.000 0.893 69 L HN 0.410 nan 8.230 nan 0.000 0.433 70 G N -1.200 107.735 108.800 0.226 0.000 2.421 70 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 70 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 70 G C 1.658 176.613 174.900 0.091 0.000 1.171 70 G CA 0.727 45.952 45.100 0.208 0.000 0.775 70 G HN 0.512 nan 8.290 nan 0.000 0.543 71 G N 0.873 109.716 108.800 0.072 0.000 2.459 71 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 71 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 71 G C 1.757 176.635 174.900 -0.036 0.000 1.183 71 G CA 1.062 46.189 45.100 0.045 0.000 0.776 71 G HN 0.363 nan 8.290 nan 0.000 0.552 72 L N 1.238 122.415 121.223 -0.077 0.000 2.051 72 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 72 L C 2.373 178.935 176.870 -0.513 0.000 1.076 72 L CA 2.607 57.287 54.840 -0.267 0.000 0.758 72 L CB -0.607 41.284 42.059 -0.281 0.000 0.890 72 L HN 0.400 nan 8.230 nan 0.000 0.433 73 D N -1.095 119.058 120.400 -0.411 0.000 2.104 73 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 73 D C 2.061 178.238 176.300 -0.205 0.000 0.994 73 D CA 1.850 55.640 54.000 -0.349 0.000 0.830 73 D CB 0.070 40.881 40.800 0.019 0.000 0.959 73 D HN 0.439 nan 8.370 nan 0.000 0.452 74 M N 0.276 119.817 119.600 -0.099 0.000 2.065 74 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 74 M C 2.906 179.144 176.300 -0.104 0.000 1.069 74 M CA 1.427 56.691 55.300 -0.058 0.000 1.110 74 M CB -0.690 31.896 32.600 -0.023 0.000 1.328 74 M HN 0.227 nan 8.290 nan 0.000 0.405 75 C N 0.714 119.934 119.300 -0.134 0.000 2.393 75 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 75 C C 2.683 177.560 174.990 -0.189 0.000 1.215 75 C CA 0.765 59.701 59.018 -0.137 0.000 1.743 75 C CB -1.084 26.577 27.740 -0.131 0.000 2.044 75 C HN 0.526 nan 8.230 nan 0.000 0.464 76 I N 1.488 121.870 120.570 -0.313 0.000 2.264 76 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 76 I C 2.719 178.713 176.117 -0.205 0.000 1.111 76 I CA 1.691 62.783 61.300 -0.347 0.000 1.382 76 I CB -0.615 37.007 38.000 -0.631 0.000 1.060 76 I HN 0.318 nan 8.210 nan 0.000 0.418 77 A N 0.439 123.169 122.820 -0.149 0.000 1.968 77 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 77 A C 2.078 179.631 177.584 -0.051 0.000 1.169 77 A CA 1.046 53.051 52.037 -0.054 0.000 0.638 77 A CB -0.317 18.682 19.000 -0.003 0.000 0.812 77 A HN 0.302 nan 8.150 nan 0.000 0.446 78 L N -0.303 120.880 121.223 -0.067 0.000 2.558 78 L HA 0.138 4.478 4.340 -0.000 0.000 0.225 78 L C 2.055 178.888 176.870 -0.061 0.000 1.128 78 L CA 0.687 55.495 54.840 -0.052 0.000 0.868 78 L CB -1.195 40.835 42.059 -0.047 0.000 1.006 78 L HN 0.383 nan 8.230 nan 0.000 0.454 79 L N 0.622 121.793 121.223 -0.086 0.000 2.151 79 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 79 L C 2.190 179.019 176.870 -0.069 0.000 1.084 79 L CA 1.926 56.712 54.840 -0.090 0.000 0.764 79 L CB -0.382 41.602 42.059 -0.125 0.000 0.891 79 L HN 0.491 nan 8.230 nan 0.000 0.435 80 D N -1.743 118.623 120.400 -0.056 0.000 2.347 80 D HA -0.143 4.497 4.640 -0.000 0.000 0.213 80 D C 0.647 176.926 176.300 -0.034 0.000 0.985 80 D CA 0.379 54.353 54.000 -0.043 0.000 0.879 80 D CB -0.052 40.727 40.800 -0.034 0.000 0.919 80 D HN 0.214 nan 8.370 nan 0.000 0.526 81 D N 1.165 121.545 120.400 -0.033 0.000 2.514 81 D HA 0.067 4.707 4.640 -0.000 0.000 0.267 81 D C 1.070 177.354 176.300 -0.028 0.000 1.165 81 D CA -0.349 53.635 54.000 -0.026 0.000 0.958 81 D CB 1.087 41.874 40.800 -0.021 0.000 0.992 81 D HN -0.004 nan 8.370 nan 0.000 0.506 82 E N 2.712 122.895 120.200 -0.029 0.000 2.095 82 E HA -0.202 4.148 4.350 -0.000 0.000 0.212 82 E C -0.900 175.687 176.600 -0.023 0.000 1.044 82 E CA 2.192 58.575 56.400 -0.029 0.000 0.857 82 E CB -0.306 29.378 29.700 -0.027 0.000 0.764 82 E HN 0.345 nan 8.360 nan 0.000 0.462 83 P HA -0.189 nan 4.420 nan 0.000 0.213 83 P C 1.541 178.834 177.300 -0.012 0.000 1.170 83 P CA 1.794 64.885 63.100 -0.014 0.000 0.902 83 P CB -0.145 31.548 31.700 -0.012 0.000 0.789 84 V N 0.137 120.043 119.914 -0.014 0.000 2.515 84 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 84 V C 2.778 178.863 176.094 -0.015 0.000 1.058 84 V CA 1.475 63.767 62.300 -0.013 0.000 1.064 84 V CB -1.462 30.352 31.823 -0.015 0.000 0.675 84 V HN 0.012 nan 8.190 nan 0.000 0.461 85 L N 1.425 122.635 121.223 -0.021 0.000 1.989 85 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 85 L C 1.999 178.860 176.870 -0.015 0.000 1.071 85 L CA 2.321 57.145 54.840 -0.026 0.000 0.749 85 L CB -1.120 40.916 42.059 -0.037 0.000 0.890 85 L HN 0.344 nan 8.230 nan 0.000 0.431 86 N N -1.420 117.272 118.700 -0.013 0.000 2.244 86 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 86 N C 1.551 177.067 175.510 0.010 0.000 1.016 86 N CA 1.586 54.632 53.050 -0.006 0.000 0.866 86 N CB -0.266 38.215 38.487 -0.011 0.000 0.980 86 N HN 0.405 nan 8.380 nan 0.000 0.430 87 T N 0.236 114.796 114.554 0.010 0.000 2.746 87 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 87 T C 1.788 176.515 174.700 0.046 0.000 1.039 87 T CA 1.001 63.115 62.100 0.024 0.000 1.142 87 T CB -0.141 68.734 68.868 0.012 0.000 0.866 87 T HN 0.167 nan 8.240 nan 0.000 0.444 88 Q N 0.651 120.468 119.800 0.029 0.000 2.049 88 Q HA 0.082 4.422 4.340 -0.000 0.000 0.198 88 Q C 2.458 178.510 176.000 0.088 0.000 0.971 88 Q CA 1.217 57.047 55.803 0.044 0.000 0.833 88 Q CB -0.662 28.078 28.738 0.003 0.000 0.896 88 Q HN 0.497 nan 8.270 nan 0.000 0.434 89 L N 0.247 121.498 121.223 0.048 0.000 2.081 89 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 89 L C 2.443 179.354 176.870 0.068 0.000 1.080 89 L CA 1.337 56.205 54.840 0.046 0.000 0.754 89 L CB -0.648 41.416 42.059 0.009 0.000 0.893 89 L HN 0.144 nan 8.230 nan 0.000 0.433 90 A N -0.634 122.226 122.820 0.068 0.000 1.877 90 A HA -0.309 4.011 4.320 -0.000 0.000 0.216 90 A C 2.110 179.752 177.584 0.098 0.000 1.186 90 A CA 2.011 54.087 52.037 0.066 0.000 0.620 90 A CB -0.881 18.153 19.000 0.056 0.000 0.822 90 A HN 0.538 nan 8.150 nan 0.000 0.443 91 H N -0.307 118.785 119.070 0.038 0.000 2.319 91 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 91 H C 1.811 177.187 175.328 0.081 0.000 1.092 91 H CA 2.051 58.128 56.048 0.048 0.000 1.302 91 H CB -0.239 29.546 29.762 0.039 0.000 1.373 91 H HN 0.360 nan 8.280 nan 0.000 0.497 92 L N -0.333 121.021 121.223 0.219 0.000 2.083 92 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 92 L C 2.823 179.843 176.870 0.249 0.000 1.083 92 L CA 0.921 55.901 54.840 0.233 0.000 0.752 92 L CB -0.613 41.572 42.059 0.211 0.000 0.899 92 L HN 0.480 nan 8.230 nan 0.000 0.433 93 A N 0.250 123.155 122.820 0.143 0.000 1.883 93 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 93 A C 2.282 179.936 177.584 0.117 0.000 1.186 93 A CA 1.899 54.008 52.037 0.120 0.000 0.624 93 A CB -0.391 18.641 19.000 0.053 0.000 0.822 93 A HN 0.334 nan 8.150 nan 0.000 0.444 94 K N -0.431 119.989 120.400 0.034 0.000 2.147 94 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 94 K C 2.129 178.710 176.600 -0.033 0.000 1.049 94 K CA 1.446 57.722 56.287 -0.019 0.000 0.936 94 K CB -0.164 32.284 32.500 -0.086 0.000 0.722 94 K HN 0.618 nan 8.250 nan 0.000 0.446 95 Q N -0.571 119.209 119.800 -0.035 0.000 2.369 95 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 95 Q C 1.054 176.972 176.000 -0.137 0.000 0.963 95 Q CA 1.126 56.876 55.803 -0.088 0.000 0.894 95 Q CB 0.076 28.766 28.738 -0.080 0.000 0.965 95 Q HN 0.518 nan 8.270 nan 0.000 0.475 96 H N -0.712 118.376 119.070 0.030 0.000 2.729 96 H HA 0.077 4.633 4.556 -0.000 0.000 0.263 96 H C 1.344 176.699 175.328 0.044 0.000 0.961 96 H CA 0.163 56.245 56.048 0.058 0.000 1.217 96 H CB 0.385 30.227 29.762 0.133 0.000 1.447 96 H HN 0.184 nan 8.280 nan 0.000 0.496 97 E N 0.355 120.637 120.200 0.136 0.000 2.485 97 E HA -0.362 3.988 4.350 -0.000 0.000 0.251 97 E C 1.470 178.106 176.600 0.059 0.000 1.042 97 E CA 3.093 59.539 56.400 0.077 0.000 1.158 97 E CB -0.145 29.575 29.700 0.033 0.000 1.065 97 E HN 0.418 nan 8.360 nan 0.000 0.502 98 T N 0.578 115.149 114.554 0.029 0.000 2.595 98 T HA -0.142 4.208 4.350 -0.000 0.000 0.264 98 T C 0.406 175.121 174.700 0.024 0.000 1.058 98 T CA 1.285 63.395 62.100 0.015 0.000 1.166 98 T CB -0.308 68.556 68.868 -0.007 0.000 0.863 98 T HN 0.216 nan 8.240 nan 0.000 0.415 99 R N 1.302 121.812 120.500 0.016 0.000 2.505 99 R HA 0.114 4.454 4.340 -0.000 0.000 0.274 99 R C 1.006 177.346 176.300 0.068 0.000 0.955 99 R CA 0.262 56.371 56.100 0.015 0.000 1.109 99 R CB 0.028 30.323 30.300 -0.008 0.000 0.890 99 R HN 0.372 nan 8.270 nan 0.000 0.415 100 G N 2.403 111.240 108.800 0.061 0.000 3.541 100 G HA2 0.261 4.221 3.960 -0.000 0.000 0.253 100 G HA3 0.261 4.221 3.960 -0.000 0.000 0.253 100 G C 0.134 175.127 174.900 0.155 0.000 1.017 100 G CA -0.557 44.597 45.100 0.089 0.000 1.832 100 G HN 0.456 nan 8.290 nan 0.000 0.649 101 V N -0.852 119.193 119.914 0.218 0.000 2.421 101 V HA 0.298 4.418 4.120 -0.000 0.000 0.271 101 V C 0.070 176.326 176.094 0.270 0.000 1.031 101 V CA -1.117 61.385 62.300 0.336 0.000 1.032 101 V CB 0.501 32.532 31.823 0.346 0.000 1.009 101 V HN 0.271 nan 8.190 nan 0.000 0.477 102 E N 3.679 123.896 120.200 0.028 0.000 2.342 102 E HA 0.458 4.808 4.350 -0.000 0.000 0.257 102 E C 1.328 178.001 176.600 0.122 0.000 1.150 102 E CA 0.182 56.539 56.400 -0.073 0.000 0.926 102 E CB 1.593 31.078 29.700 -0.358 0.000 1.074 102 E HN 0.729 nan 8.360 nan 0.000 0.449 103 A N 1.507 124.369 122.820 0.069 0.000 1.877 103 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 103 A C 2.101 179.781 177.584 0.160 0.000 1.186 103 A CA 2.283 54.381 52.037 0.101 0.000 0.620 103 A CB -0.782 18.225 19.000 0.012 0.000 0.822 103 A HN 0.636 nan 8.150 nan 0.000 0.443 104 A N -1.025 121.840 122.820 0.075 0.000 2.024 104 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 104 A C 1.869 179.579 177.584 0.209 0.000 1.164 104 A CA 1.746 53.840 52.037 0.096 0.000 0.643 104 A CB -1.016 18.009 19.000 0.042 0.000 0.806 104 A HN 0.801 nan 8.150 nan 0.000 0.451 105 H N -2.979 116.186 119.070 0.158 0.000 2.357 105 H HA -0.145 4.411 4.556 -0.000 0.000 0.301 105 H C 1.877 177.257 175.328 0.088 0.000 1.082 105 H CA 1.616 57.736 56.048 0.121 0.000 1.342 105 H CB -0.100 29.722 29.762 0.100 0.000 1.389 105 H HN 0.645 nan 8.280 nan 0.000 0.511 106 Y N 1.114 121.530 120.300 0.194 0.000 2.242 106 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 106 Y C 2.152 178.100 175.900 0.079 0.000 1.137 106 Y CA 0.951 59.117 58.100 0.109 0.000 1.181 106 Y CB -0.122 38.375 38.460 0.062 0.000 0.989 106 Y HN 0.209 nan 8.280 nan 0.000 0.527 107 D N -0.685 119.856 120.400 0.235 0.000 2.104 107 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 107 D C 2.115 178.483 176.300 0.114 0.000 0.994 107 D CA 2.036 56.121 54.000 0.142 0.000 0.830 107 D CB -0.680 40.175 40.800 0.093 0.000 0.959 107 D HN 0.269 nan 8.370 nan 0.000 0.452 108 T N 0.684 115.295 114.554 0.095 0.000 2.595 108 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 108 T C 2.290 177.009 174.700 0.032 0.000 1.058 108 T CA 1.199 63.332 62.100 0.055 0.000 1.166 108 T CB -0.664 68.237 68.868 0.054 0.000 0.863 108 T HN -0.048 nan 8.240 nan 0.000 0.415 109 V N 2.197 122.086 119.914 -0.043 0.000 2.324 109 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 109 V C 2.332 178.369 176.094 -0.096 0.000 1.060 109 V CA 1.816 64.001 62.300 -0.192 0.000 1.042 109 V CB -0.840 30.858 31.823 -0.209 0.000 0.650 109 V HN 0.542 nan 8.190 nan 0.000 0.450 110 N N -0.908 117.814 118.700 0.037 0.000 2.043 110 N HA -0.266 4.474 4.740 -0.000 0.000 0.193 110 N C 1.911 177.483 175.510 0.102 0.000 1.037 110 N CA 1.581 54.687 53.050 0.093 0.000 0.851 110 N CB -0.267 38.308 38.487 0.147 0.000 1.027 110 N HN 0.686 nan 8.380 nan 0.000 0.422 111 H N 1.078 120.166 119.070 0.030 0.000 2.289 111 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 111 H C 1.924 177.275 175.328 0.039 0.000 1.091 111 H CA 2.241 58.314 56.048 0.041 0.000 1.274 111 H CB -0.582 29.182 29.762 0.003 0.000 1.364 111 H HN 0.250 nan 8.280 nan 0.000 0.490 112 A N 0.361 123.058 122.820 -0.205 0.000 1.873 112 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 112 A C 2.854 180.299 177.584 -0.232 0.000 1.193 112 A CA 2.378 54.270 52.037 -0.242 0.000 0.629 112 A CB -1.261 17.606 19.000 -0.223 0.000 0.826 112 A HN 0.375 nan 8.150 nan 0.000 0.447 113 V N -0.159 119.640 119.914 -0.193 0.000 2.324 113 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 113 V C 2.673 178.677 176.094 -0.149 0.000 1.060 113 V CA 2.434 64.654 62.300 -0.134 0.000 1.042 113 V CB -0.692 31.116 31.823 -0.024 0.000 0.650 113 V HN 0.591 nan 8.190 nan 0.000 0.450 114 M N -1.774 117.735 119.600 -0.152 0.000 2.117 114 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 114 M C 2.342 178.390 176.300 -0.419 0.000 1.065 114 M CA 1.687 56.844 55.300 -0.239 0.000 1.114 114 M CB -0.396 32.254 32.600 0.083 0.000 1.361 114 M HN 0.259 nan 8.290 nan 0.000 0.408 115 M N 0.065 119.460 119.600 -0.342 0.000 2.080 115 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 115 M C 2.394 178.473 176.300 -0.369 0.000 1.068 115 M CA 2.003 57.095 55.300 -0.348 0.000 1.109 115 M CB -1.988 30.379 32.600 -0.389 0.000 1.342 115 M HN 0.415 nan 8.290 nan 0.000 0.405 116 G N -0.277 108.419 108.800 -0.173 0.000 2.446 116 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 116 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 116 G C 1.666 176.451 174.900 -0.192 0.000 1.168 116 G CA 1.184 46.134 45.100 -0.250 0.000 0.771 116 G HN 0.357 nan 8.290 nan 0.000 0.551 117 V N 0.704 120.504 119.914 -0.190 0.000 2.295 117 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 117 V C 2.597 178.370 176.094 -0.535 0.000 1.049 117 V CA 2.353 64.443 62.300 -0.350 0.000 1.024 117 V CB -0.484 30.984 31.823 -0.592 0.000 0.648 117 V HN 0.585 nan 8.190 nan 0.000 0.447 118 E N 0.367 120.058 120.200 -0.849 0.000 2.058 118 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 118 E C 2.205 178.492 176.600 -0.522 0.000 0.997 118 E CA 1.695 57.562 56.400 -0.887 0.000 0.801 118 E CB -0.321 28.717 29.700 -1.104 0.000 0.746 118 E HN 0.710 nan 8.360 nan 0.000 0.450 119 N N -0.378 117.994 118.700 -0.547 0.000 2.091 119 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 119 N C 1.813 177.097 175.510 -0.377 0.000 1.021 119 N CA 1.609 54.357 53.050 -0.503 0.000 0.862 119 N CB 0.145 38.107 38.487 -0.875 0.000 1.018 119 N HN 0.059 nan 8.380 nan 0.000 0.429 120 V N 1.764 121.451 119.914 -0.379 0.000 2.379 120 V HA -0.118 4.002 4.120 -0.000 0.000 0.243 120 V C 2.153 178.110 176.094 -0.229 0.000 1.035 120 V CA 1.380 63.498 62.300 -0.305 0.000 1.035 120 V CB -0.375 31.217 31.823 -0.385 0.000 0.673 120 V HN 0.455 nan 8.190 nan 0.000 0.457 121 I N -1.269 119.172 120.570 -0.215 0.000 3.419 121 I HA 0.538 4.708 4.170 -0.000 0.000 0.286 121 I C 0.941 177.007 176.117 -0.084 0.000 1.268 121 I CA 0.770 62.000 61.300 -0.117 0.000 1.414 121 I CB -0.318 37.657 38.000 -0.040 0.000 1.074 121 I HN 0.346 nan 8.210 nan 0.000 0.457 122 G N 1.742 110.463 108.800 -0.132 0.000 2.712 122 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 122 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 122 G C 0.390 175.263 174.900 -0.044 0.000 1.181 122 G CA -0.091 44.955 45.100 -0.090 0.000 0.762 122 G HN 0.480 nan 8.290 nan 0.000 0.641 123 S N 0.231 115.908 115.700 -0.037 0.000 2.402 123 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 123 S C 1.810 176.457 174.600 0.078 0.000 1.021 123 S CA 1.965 60.181 58.200 0.027 0.000 0.974 123 S CB -0.207 63.000 63.200 0.011 0.000 0.800 123 S HN 0.848 nan 8.310 nan 0.000 0.484 124 E N 1.365 121.593 120.200 0.047 0.000 2.048 124 E HA -0.067 4.283 4.350 -0.000 0.000 0.202 124 E C 0.890 177.537 176.600 0.078 0.000 1.021 124 E CA 1.345 57.776 56.400 0.050 0.000 0.825 124 E CB -0.484 29.235 29.700 0.030 0.000 0.756 124 E HN 0.441 nan 8.360 nan 0.000 0.454 125 V N 0.575 120.545 119.914 0.094 0.000 2.326 125 V HA 0.476 4.596 4.120 -0.000 0.000 0.281 125 V C -1.693 174.539 176.094 0.230 0.000 1.015 125 V CA -0.757 61.617 62.300 0.123 0.000 0.823 125 V CB 0.525 32.401 31.823 0.089 0.000 1.009 125 V HN 0.251 nan 8.190 nan 0.000 0.436 126 F N 6.070 126.054 119.950 0.058 0.000 3.483 126 F HA 0.377 4.904 4.527 -0.000 0.000 0.393 126 F C -0.661 175.222 175.800 0.139 0.000 1.240 126 F CA -0.971 57.080 58.000 0.086 0.000 1.320 126 F CB 0.838 39.841 39.000 0.004 0.000 1.965 126 F HN 0.509 nan 8.300 nan 0.000 0.715 127 D N 4.594 124.887 120.400 -0.179 0.000 2.359 127 D HA -0.019 4.621 4.640 -0.000 0.000 0.273 127 D C 1.012 177.061 176.300 -0.419 0.000 1.362 127 D CA 0.704 54.579 54.000 -0.209 0.000 1.010 127 D CB 1.004 41.771 40.800 -0.055 0.000 1.090 127 D HN 0.860 nan 8.370 nan 0.000 0.521 128 Q N 2.442 121.944 119.800 -0.498 0.000 2.172 128 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 128 Q C 0.425 176.365 176.000 -0.101 0.000 0.964 128 Q CA 0.703 56.278 55.803 -0.379 0.000 0.855 128 Q CB 0.384 29.027 28.738 -0.159 0.000 0.918 128 Q HN 0.422 nan 8.270 nan 0.000 0.444 129 D N -0.376 119.973 120.400 -0.084 0.000 2.378 129 D HA -0.036 4.604 4.640 -0.000 0.000 0.227 129 D C 0.770 177.055 176.300 -0.023 0.000 1.012 129 D CA 0.713 54.691 54.000 -0.038 0.000 0.905 129 D CB 0.463 41.233 40.800 -0.050 0.000 0.895 129 D HN 0.342 nan 8.370 nan 0.000 0.532 130 A N -0.965 121.829 122.820 -0.043 0.000 1.993 130 A HA 0.124 4.444 4.320 -0.000 0.000 0.202 130 A C 1.854 179.396 177.584 -0.070 0.000 1.461 130 A CA -0.242 51.749 52.037 -0.077 0.000 0.824 130 A CB -0.747 18.172 19.000 -0.135 0.000 1.024 130 A HN 0.119 nan 8.150 nan 0.000 0.507 131 W N 1.038 122.278 121.300 -0.101 0.000 2.332 131 W HA -0.161 4.499 4.660 0.000 0.000 0.321 131 W C 2.325 178.853 176.519 0.016 0.000 1.219 131 W CA 2.225 59.559 57.345 -0.018 0.000 1.277 131 W CB -0.179 29.296 29.460 0.026 0.000 1.161 131 W HN 0.336 nan 8.180 nan 0.000 0.476 132 K N 0.510 121.068 120.400 0.263 0.000 2.030 132 K HA -0.256 4.064 4.320 -0.000 0.000 0.222 132 K C -0.472 176.208 176.600 0.134 0.000 1.056 132 K CA 2.804 59.203 56.287 0.188 0.000 0.957 132 K CB -1.770 30.812 32.500 0.137 0.000 0.727 132 K HN 0.020 nan 8.250 nan 0.000 0.452 133 P HA -0.110 nan 4.420 nan 0.000 0.215 133 P C 1.127 178.440 177.300 0.021 0.000 1.157 133 P CA 1.561 64.701 63.100 0.067 0.000 0.863 133 P CB -0.215 31.534 31.700 0.082 0.000 0.787 134 c N -0.551 118.042 118.600 -0.013 0.000 2.422 134 c HA -0.034 4.536 4.570 -0.000 0.000 0.279 134 c C 3.071 177.138 174.090 -0.038 0.000 1.305 134 c CA 0.396 56.684 56.329 -0.068 0.000 1.757 134 c CB -1.979 40.429 42.510 -0.170 0.000 1.962 134 c HN 0.182 nan 8.230 nan 0.000 0.499 135 L N 0.983 122.230 121.223 0.041 0.000 2.093 135 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 135 L C 2.385 179.287 176.870 0.054 0.000 1.085 135 L CA 1.220 56.111 54.840 0.084 0.000 0.755 135 L CB -0.583 41.602 42.059 0.208 0.000 0.904 135 L HN 0.427 nan 8.230 nan 0.000 0.435 136 N N -0.353 118.376 118.700 0.049 0.000 2.166 136 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 136 N C 1.866 177.365 175.510 -0.018 0.000 1.019 136 N CA 1.255 54.318 53.050 0.021 0.000 0.856 136 N CB -0.346 38.153 38.487 0.021 0.000 0.993 136 N HN 0.120 nan 8.380 nan 0.000 0.426 137 V N 2.108 122.005 119.914 -0.027 0.000 2.324 137 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 137 V C 2.277 178.342 176.094 -0.049 0.000 1.060 137 V CA 1.378 63.650 62.300 -0.046 0.000 1.042 137 V CB -0.438 31.352 31.823 -0.055 0.000 0.650 137 V HN 0.252 nan 8.190 nan 0.000 0.450 138 I N -0.700 119.845 120.570 -0.041 0.000 2.193 138 I HA -0.199 3.970 4.170 -0.000 0.000 0.240 138 I C 2.611 178.714 176.117 -0.023 0.000 1.084 138 I CA 1.797 63.076 61.300 -0.035 0.000 1.365 138 I CB -0.776 37.201 38.000 -0.039 0.000 1.064 138 I HN 0.269 nan 8.210 nan 0.000 0.410 139 T N 0.772 115.324 114.554 -0.004 0.000 2.652 139 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 139 T C 1.596 176.174 174.700 -0.203 0.000 1.039 139 T CA 1.887 63.970 62.100 -0.029 0.000 1.153 139 T CB -0.527 68.368 68.868 0.046 0.000 0.863 139 T HN 0.386 nan 8.240 nan 0.000 0.428 140 N N 0.079 118.688 118.700 -0.152 0.000 2.430 140 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 140 N C 1.937 177.365 175.510 -0.137 0.000 1.032 140 N CA 0.570 53.521 53.050 -0.165 0.000 0.893 140 N CB -0.097 38.325 38.487 -0.107 0.000 0.957 140 N HN 0.407 nan 8.380 nan 0.000 0.442 141 G N 1.236 109.974 108.800 -0.102 0.000 2.404 141 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.213 141 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.213 141 G C 1.428 176.288 174.900 -0.067 0.000 1.189 141 G CA 0.121 45.181 45.100 -0.067 0.000 0.796 141 G HN 0.162 nan 8.290 nan 0.000 0.532 142 I N 0.478 121.004 120.570 -0.072 0.000 2.361 142 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 142 I C 2.777 178.825 176.117 -0.115 0.000 1.133 142 I CA 1.081 62.352 61.300 -0.049 0.000 1.413 142 I CB -0.229 37.767 38.000 -0.006 0.000 1.073 142 I HN 0.162 nan 8.210 nan 0.000 0.424 143 Q N 1.420 121.055 119.800 -0.277 0.000 2.118 143 Q HA -0.110 4.230 4.340 -0.000 0.000 0.211 143 Q C 0.980 176.902 176.000 -0.129 0.000 0.998 143 Q CA 1.940 57.550 55.803 -0.322 0.000 0.872 143 Q CB -0.307 28.237 28.738 -0.324 0.000 0.925 143 Q HN 0.626 nan 8.270 nan 0.000 0.414 144 G N 0.000 108.748 108.800 -0.086 0.000 5.446 144 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 144 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 144 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925