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_J 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 0.000 176.102 176.300 -0.331 0.000 2.045 1 D CA 0.000 53.760 54.000 -0.400 0.000 0.868 1 D CB 0.000 40.621 40.800 -0.298 0.000 0.688 2 Y N -2.517 117.777 120.300 -0.011 0.000 2.942 2 Y HA 0.557 5.107 4.550 -0.000 0.000 0.254 2 Y C 0.120 176.007 175.900 -0.020 0.000 2.044 2 Y CA -1.368 56.725 58.100 -0.012 0.000 1.022 2 Y CB 0.085 38.541 38.460 -0.007 0.000 2.648 2 Y HN -0.214 nan 8.280 nan 0.000 0.369 3 V N 0.126 120.176 119.914 0.226 0.000 3.677 3 V HA -0.240 3.880 4.120 -0.000 0.000 0.479 3 V C 0.228 176.343 176.094 0.036 0.000 0.682 3 V CA -0.214 62.120 62.300 0.057 0.000 1.977 3 V CB -1.509 30.360 31.823 0.076 0.000 2.402 3 V HN 1.195 nan 8.190 nan 0.000 0.501 4 c N 7.665 126.261 118.600 -0.006 0.000 2.896 4 c HA 0.543 5.113 4.570 -0.000 0.000 0.499 4 c C 1.579 175.645 174.090 -0.041 0.000 1.022 4 c CA 0.052 56.361 56.329 -0.033 0.000 1.127 4 c CB -2.075 40.404 42.510 -0.052 0.000 1.452 4 c HN 1.349 nan 8.230 nan 0.000 0.580 5 G N 5.281 114.064 108.800 -0.028 0.000 2.684 5 G HA2 0.293 4.253 3.960 -0.000 0.000 0.255 5 G HA3 0.293 4.253 3.960 -0.000 0.000 0.255 5 G C -0.735 174.139 174.900 -0.043 0.000 1.219 5 G CA -0.441 44.642 45.100 -0.030 0.000 0.901 5 G HN 0.461 nan 8.290 nan 0.000 0.548 6 P HA -0.116 nan 4.420 nan 0.000 0.216 6 P C 1.921 179.194 177.300 -0.045 0.000 1.150 6 P CA 1.051 64.127 63.100 -0.041 0.000 0.837 6 P CB 0.202 31.884 31.700 -0.031 0.000 0.786 7 L N -0.499 120.701 121.223 -0.039 0.000 2.072 7 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 7 L C 2.945 179.780 176.870 -0.058 0.000 1.079 7 L CA 1.225 56.041 54.840 -0.040 0.000 0.752 7 L CB -1.042 41.000 42.059 -0.028 0.000 0.906 7 L HN -0.026 nan 8.230 nan 0.000 0.436 8 Q N 0.418 120.179 119.800 -0.066 0.000 2.135 8 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 8 Q C 2.132 178.044 176.000 -0.147 0.000 0.981 8 Q CA 1.345 57.090 55.803 -0.097 0.000 0.856 8 Q CB -0.516 28.172 28.738 -0.084 0.000 0.902 8 Q HN 0.551 nan 8.270 nan 0.000 0.425 9 R N 0.534 120.958 120.500 -0.127 0.000 2.073 9 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 9 R C 2.633 178.849 176.300 -0.139 0.000 1.134 9 R CA 0.953 56.961 56.100 -0.152 0.000 0.952 9 R CB -0.534 29.699 30.300 -0.112 0.000 0.850 9 R HN 0.213 nan 8.270 nan 0.000 0.433 10 L N 1.048 122.217 121.223 -0.090 0.000 2.043 10 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 10 L C 2.620 179.452 176.870 -0.063 0.000 1.075 10 L CA 1.436 56.239 54.840 -0.061 0.000 0.752 10 L CB -0.443 41.594 42.059 -0.038 0.000 0.891 10 L HN 0.130 nan 8.230 nan 0.000 0.432 11 K N 0.351 120.701 120.400 -0.083 0.000 2.002 11 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 11 K C 1.820 178.348 176.600 -0.120 0.000 1.048 11 K CA 1.753 57.998 56.287 -0.070 0.000 0.930 11 K CB -0.618 31.836 32.500 -0.077 0.000 0.714 11 K HN 0.034 nan 8.250 nan 0.000 0.438 12 V N 1.520 121.241 119.914 -0.321 0.000 2.332 12 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 12 V C 2.275 178.199 176.094 -0.284 0.000 1.055 12 V CA 2.238 64.140 62.300 -0.663 0.000 1.038 12 V CB -0.525 30.707 31.823 -0.984 0.000 0.651 12 V HN 0.369 nan 8.190 nan 0.000 0.450 13 K N -0.250 120.055 120.400 -0.159 0.000 2.020 13 K HA -0.267 4.053 4.320 -0.000 0.000 0.212 13 K C 2.435 179.111 176.600 0.128 0.000 1.050 13 K CA 2.158 58.447 56.287 0.002 0.000 0.929 13 K CB -0.307 32.185 32.500 -0.013 0.000 0.714 13 K HN 0.318 nan 8.250 nan 0.000 0.443 14 R N 1.144 121.695 120.500 0.084 0.000 2.066 14 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 14 R C 2.263 178.670 176.300 0.179 0.000 1.131 14 R CA 1.599 57.766 56.100 0.112 0.000 0.955 14 R CB 0.018 30.361 30.300 0.071 0.000 0.851 14 R HN 0.272 nan 8.270 nan 0.000 0.432 15 Q N -0.560 119.392 119.800 0.252 0.000 2.124 15 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 15 Q C 1.843 178.145 176.000 0.503 0.000 0.977 15 Q CA 1.497 57.540 55.803 0.399 0.000 0.850 15 Q CB -0.296 28.831 28.738 0.648 0.000 0.901 15 Q HN 0.574 nan 8.270 nan 0.000 0.429 16 W N 1.198 122.756 121.300 0.430 0.000 2.358 16 W HA -0.217 4.443 4.660 -0.000 0.000 0.303 16 W C 1.965 178.617 176.519 0.221 0.000 1.208 16 W CA 1.544 59.143 57.345 0.424 0.000 1.274 16 W CB -0.179 29.460 29.460 0.299 0.000 1.138 16 W HN 0.142 nan 8.180 nan 0.000 0.515 17 A N 0.771 123.701 122.820 0.184 0.000 1.903 17 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 17 A C 1.979 179.506 177.584 -0.095 0.000 1.191 17 A CA 2.265 54.323 52.037 0.034 0.000 0.638 17 A CB -1.312 17.750 19.000 0.103 0.000 0.823 17 A HN 0.534 nan 8.150 nan 0.000 0.451 18 E N -0.613 119.554 120.200 -0.056 0.000 2.077 18 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 18 E C 2.242 178.682 176.600 -0.267 0.000 0.989 18 E CA 0.948 57.278 56.400 -0.115 0.000 0.800 18 E CB -0.220 29.450 29.700 -0.050 0.000 0.746 18 E HN 0.573 nan 8.360 nan 0.000 0.452 19 A N 0.359 122.960 122.820 -0.365 0.000 1.873 19 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 19 A C 1.802 178.761 177.584 -1.042 0.000 1.186 19 A CA 1.065 52.655 52.037 -0.745 0.000 0.616 19 A CB -0.754 17.784 19.000 -0.770 0.000 0.823 19 A HN 0.476 nan 8.150 nan 0.000 0.442 20 Y N 1.657 121.286 120.300 -1.118 0.000 2.542 20 Y HA 0.284 4.834 4.550 -0.000 0.000 0.326 20 Y C 1.644 177.262 175.900 -0.470 0.000 1.218 20 Y CA -0.219 57.350 58.100 -0.885 0.000 1.277 20 Y CB -1.234 36.563 38.460 -1.105 0.000 1.064 20 Y HN 0.500 nan 8.280 nan 0.000 0.499 21 G N 0.167 108.724 108.800 -0.405 0.000 2.551 21 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.383 21 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.383 21 G C 1.348 176.115 174.900 -0.222 0.000 1.370 21 G CA 0.809 45.739 45.100 -0.283 0.000 0.940 21 G HN 0.409 nan 8.290 nan 0.000 0.524 22 S N -0.725 114.866 115.700 -0.182 0.000 2.441 22 S HA 0.399 4.869 4.470 -0.000 0.000 0.224 22 S C 1.669 176.175 174.600 -0.156 0.000 1.043 22 S CA 1.411 59.530 58.200 -0.134 0.000 0.948 22 S CB 0.647 63.790 63.200 -0.095 0.000 0.810 22 S HN 2.273 nan 8.310 nan 0.000 0.504 23 G N 0.943 109.629 108.800 -0.189 0.000 3.800 23 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.221 23 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.221 23 G C 0.252 175.075 174.900 -0.129 0.000 0.893 23 G CA 0.134 45.123 45.100 -0.184 0.000 0.986 23 G HN 0.404 nan 8.290 nan 0.000 0.719 24 N N 0.388 119.018 118.700 -0.116 0.000 2.804 24 N HA -0.044 4.696 4.740 -0.000 0.000 0.233 24 N C 2.347 177.823 175.510 -0.056 0.000 1.020 24 N CA 0.966 53.973 53.050 -0.071 0.000 1.164 24 N CB 0.069 38.520 38.487 -0.060 0.000 1.571 24 N HN 0.201 nan 8.380 nan 0.000 0.551 25 S N 0.833 116.492 115.700 -0.067 0.000 2.559 25 S HA -0.042 4.428 4.470 -0.000 0.000 0.250 25 S C 1.472 176.083 174.600 0.019 0.000 0.977 25 S CA 0.411 58.590 58.200 -0.036 0.000 0.958 25 S CB -0.518 62.638 63.200 -0.074 0.000 0.751 25 S HN 0.310 nan 8.310 nan 0.000 0.534 26 R N 1.015 121.512 120.500 -0.005 0.000 2.152 26 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 26 R C 2.444 178.848 176.300 0.174 0.000 1.117 26 R CA 1.247 57.401 56.100 0.089 0.000 0.981 26 R CB -0.241 30.028 30.300 -0.052 0.000 0.870 26 R HN 0.587 nan 8.270 nan 0.000 0.451 27 E N 1.040 121.310 120.200 0.116 0.000 2.047 27 E HA -0.236 4.113 4.350 -0.000 0.000 0.191 27 E C 1.740 178.454 176.600 0.190 0.000 0.987 27 E CA 1.271 57.754 56.400 0.139 0.000 0.799 27 E CB 0.142 29.897 29.700 0.093 0.000 0.752 27 E HN 0.321 nan 8.360 nan 0.000 0.449 28 E N -0.596 119.700 120.200 0.160 0.000 2.106 28 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 28 E C 1.922 178.709 176.600 0.312 0.000 0.984 28 E CA 0.661 57.172 56.400 0.186 0.000 0.806 28 E CB -0.215 29.545 29.700 0.100 0.000 0.750 28 E HN 0.167 nan 8.360 nan 0.000 0.458 29 F N 0.684 120.695 119.950 0.102 0.000 2.134 29 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 29 F C 1.915 177.834 175.800 0.198 0.000 1.097 29 F CA 1.812 59.870 58.000 0.096 0.000 1.264 29 F CB -0.847 38.166 39.000 0.022 0.000 1.001 29 F HN 0.057 nan 8.300 nan 0.000 0.479 30 G N -0.702 108.204 108.800 0.176 0.000 2.414 30 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.215 30 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.215 30 G C 1.861 176.910 174.900 0.249 0.000 1.188 30 G CA 0.926 46.116 45.100 0.149 0.000 0.783 30 G HN 0.525 nan 8.290 nan 0.000 0.537 31 H N 0.056 119.239 119.070 0.188 0.000 2.289 31 H HA -0.172 4.384 4.556 -0.000 0.000 0.296 31 H C 2.237 177.625 175.328 0.100 0.000 1.091 31 H CA 1.877 58.014 56.048 0.149 0.000 1.274 31 H CB -0.527 29.308 29.762 0.123 0.000 1.364 31 H HN 0.301 nan 8.280 nan 0.000 0.490 32 F N 1.057 121.118 119.950 0.184 0.000 2.043 32 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 32 F C 2.661 178.382 175.800 -0.131 0.000 1.121 32 F CA 1.997 60.028 58.000 0.052 0.000 1.199 32 F CB -0.712 38.317 39.000 0.049 0.000 0.968 32 F HN 0.107 nan 8.300 nan 0.000 0.478 33 I N -0.815 119.737 120.570 -0.030 0.000 2.044 33 I HA -0.404 3.766 4.170 -0.000 0.000 0.234 33 I C 2.334 178.136 176.117 -0.525 0.000 1.031 33 I CA 2.320 63.423 61.300 -0.327 0.000 1.305 33 I CB -1.018 36.669 38.000 -0.522 0.000 1.026 33 I HN 0.271 nan 8.210 nan 0.000 0.392 34 W N 0.641 121.766 121.300 -0.291 0.000 2.325 34 W HA -0.265 4.395 4.660 -0.000 0.000 0.299 34 W C 3.134 179.273 176.519 -0.635 0.000 1.215 34 W CA 1.610 58.676 57.345 -0.466 0.000 1.244 34 W CB -0.607 28.743 29.460 -0.182 0.000 1.140 34 W HN 0.169 nan 8.180 nan 0.000 0.523 35 S N -0.630 114.853 115.700 -0.361 0.000 2.353 35 S HA -0.337 4.133 4.470 -0.000 0.000 0.222 35 S C 1.764 176.163 174.600 -0.335 0.000 1.035 35 S CA 2.016 59.973 58.200 -0.405 0.000 1.025 35 S CB -0.631 62.227 63.200 -0.571 0.000 0.902 35 S HN 0.418 nan 8.310 nan 0.000 0.440 36 H N 0.479 119.224 119.070 -0.541 0.000 2.353 36 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 36 H C 1.984 177.159 175.328 -0.255 0.000 1.090 36 H CA 1.908 57.680 56.048 -0.459 0.000 1.327 36 H CB -0.582 28.820 29.762 -0.601 0.000 1.383 36 H HN 0.240 nan 8.280 nan 0.000 0.508 37 V N 0.084 119.801 119.914 -0.327 0.000 2.252 37 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 37 V C 2.131 178.141 176.094 -0.140 0.000 1.056 37 V CA 2.203 64.319 62.300 -0.308 0.000 1.022 37 V CB -0.760 30.702 31.823 -0.600 0.000 0.641 37 V HN 0.454 nan 8.190 nan 0.000 0.445 38 F N -0.555 119.369 119.950 -0.044 0.000 2.407 38 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 38 F C 2.576 178.317 175.800 -0.099 0.000 1.097 38 F CA 0.601 58.572 58.000 -0.048 0.000 1.422 38 F CB -0.206 38.748 39.000 -0.077 0.000 1.067 38 F HN 0.181 nan 8.300 nan 0.000 0.539 39 Q N -0.510 119.259 119.800 -0.052 0.000 2.167 39 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 39 Q C 1.846 177.727 176.000 -0.198 0.000 0.970 39 Q CA 1.027 56.726 55.803 -0.174 0.000 0.855 39 Q CB -0.132 28.403 28.738 -0.339 0.000 0.911 39 Q HN 0.537 nan 8.270 nan 0.000 0.438 40 H N -0.359 118.624 119.070 -0.145 0.000 2.329 40 H HA 0.139 4.695 4.556 -0.000 0.000 0.306 40 H C 0.487 175.817 175.328 0.003 0.000 1.062 40 H CA 0.875 56.868 56.048 -0.092 0.000 1.364 40 H CB 0.437 30.132 29.762 -0.112 0.000 1.409 40 H HN -0.023 nan 8.280 nan 0.000 0.519 41 S N 3.254 119.072 115.700 0.197 0.000 2.468 41 S HA 0.122 4.592 4.470 -0.000 0.000 0.190 41 S C -1.618 173.104 174.600 0.203 0.000 1.445 41 S CA -1.075 57.238 58.200 0.188 0.000 1.084 41 S CB 1.516 64.840 63.200 0.207 0.000 1.175 41 S HN 0.320 nan 8.310 nan 0.000 0.484 42 P HA -0.181 nan 4.420 nan 0.000 0.217 42 P C 1.323 178.632 177.300 0.014 0.000 1.148 42 P CA 1.057 64.192 63.100 0.058 0.000 0.828 42 P CB 0.202 31.914 31.700 0.020 0.000 0.783 43 A N 0.868 123.724 122.820 0.060 0.000 1.933 43 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 43 A C 2.555 180.176 177.584 0.063 0.000 1.175 43 A CA 1.938 54.006 52.037 0.052 0.000 0.628 43 A CB -1.537 17.516 19.000 0.088 0.000 0.814 43 A HN 0.236 nan 8.150 nan 0.000 0.444 44 A N -0.077 122.823 122.820 0.133 0.000 2.042 44 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 44 A C 2.152 179.882 177.584 0.243 0.000 1.167 44 A CA 1.689 53.839 52.037 0.189 0.000 0.649 44 A CB -0.574 18.622 19.000 0.327 0.000 0.809 44 A HN 0.580 nan 8.150 nan 0.000 0.457 45 R N -0.433 120.006 120.500 -0.101 0.000 2.117 45 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 45 R C 1.260 177.539 176.300 -0.034 0.000 1.143 45 R CA 1.493 57.366 56.100 -0.378 0.000 0.968 45 R CB -0.465 29.433 30.300 -0.669 0.000 0.863 45 R HN 0.498 nan 8.270 nan 0.000 0.444 46 D N 0.270 120.650 120.400 -0.033 0.000 2.265 46 D HA -0.169 4.471 4.640 -0.000 0.000 0.208 46 D C 1.636 177.905 176.300 -0.051 0.000 0.977 46 D CA 1.234 55.215 54.000 -0.031 0.000 0.871 46 D CB -0.060 40.728 40.800 -0.020 0.000 0.925 46 D HN 0.328 nan 8.370 nan 0.000 0.485 47 M N -1.081 118.468 119.600 -0.085 0.000 2.506 47 M HA 0.027 4.507 4.480 -0.000 0.000 0.260 47 M C 0.411 176.388 176.300 -0.538 0.000 1.104 47 M CA 0.606 55.703 55.300 -0.338 0.000 1.112 47 M CB 0.136 32.429 32.600 -0.511 0.000 1.401 47 M HN -0.109 nan 8.290 nan 0.000 0.473 48 F N 0.009 119.906 119.950 -0.089 0.000 2.837 48 F HA 0.264 4.791 4.527 -0.000 0.000 0.298 48 F C 1.353 177.085 175.800 -0.115 0.000 1.161 48 F CA -0.318 57.600 58.000 -0.137 0.000 1.353 48 F CB -0.482 38.450 39.000 -0.113 0.000 0.951 48 F HN -0.073 nan 8.300 nan 0.000 0.508 49 K N 0.383 120.780 120.400 -0.005 0.000 2.211 49 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 49 K C 2.250 178.842 176.600 -0.012 0.000 1.047 49 K CA 0.985 57.264 56.287 -0.015 0.000 0.935 49 K CB -0.009 32.469 32.500 -0.037 0.000 0.728 49 K HN 0.288 nan 8.250 nan 0.000 0.452 50 R N 1.167 121.650 120.500 -0.029 0.000 2.153 50 R HA -0.056 4.284 4.340 -0.000 0.000 0.218 50 R C 1.005 177.299 176.300 -0.011 0.000 1.072 50 R CA 1.075 57.158 56.100 -0.028 0.000 0.990 50 R CB 0.386 30.655 30.300 -0.051 0.000 0.889 50 R HN 0.116 nan 8.270 nan 0.000 0.452 51 V N -1.304 118.610 119.914 0.001 0.000 2.843 51 V HA 0.418 4.538 4.120 -0.000 0.000 0.366 51 V C -0.397 175.777 176.094 0.134 0.000 1.283 51 V CA -0.795 61.518 62.300 0.023 0.000 1.303 51 V CB 0.523 32.283 31.823 -0.105 0.000 1.418 51 V HN 0.171 nan 8.190 nan 0.000 0.598 52 R N 0.732 121.286 120.500 0.090 0.000 3.416 52 R HA -0.185 4.154 4.340 -0.000 0.000 0.263 52 R C 1.415 177.743 176.300 0.046 0.000 1.053 52 R CA 0.780 56.923 56.100 0.072 0.000 0.705 52 R CB -2.124 28.227 30.300 0.085 0.000 1.124 52 R HN 0.950 nan 8.270 nan 0.000 0.444 53 G N 1.073 109.912 108.800 0.065 0.000 2.615 53 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.213 53 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.213 53 G C 1.140 175.836 174.900 -0.340 0.000 1.135 53 G CA 0.842 45.889 45.100 -0.089 0.000 0.772 53 G HN 0.622 nan 8.290 nan 0.000 0.542 54 D N -0.610 119.665 120.400 -0.209 0.000 2.271 54 D HA -0.055 4.585 4.640 -0.000 0.000 0.206 54 D C 0.735 176.924 176.300 -0.185 0.000 0.967 54 D CA 0.120 53.996 54.000 -0.206 0.000 0.867 54 D CB -0.046 40.685 40.800 -0.115 0.000 0.960 54 D HN 0.411 nan 8.370 nan 0.000 0.509 55 N N 0.582 119.181 118.700 -0.169 0.000 2.609 55 N HA 0.181 4.921 4.740 -0.000 0.000 0.268 55 N C 1.179 176.559 175.510 -0.215 0.000 1.106 55 N CA -0.378 52.616 53.050 -0.094 0.000 0.823 55 N CB 1.181 39.678 38.487 0.017 0.000 1.263 55 N HN 0.007 nan 8.380 nan 0.000 0.533 56 I N -0.213 120.050 120.570 -0.512 0.000 2.916 56 I HA -0.043 4.127 4.170 -0.000 0.000 0.267 56 I C 0.003 175.960 176.117 -0.267 0.000 1.263 56 I CA 0.806 61.608 61.300 -0.830 0.000 1.471 56 I CB -0.378 36.988 38.000 -1.056 0.000 1.089 56 I HN 0.416 nan 8.210 nan 0.000 0.468 57 H N 1.590 120.670 119.070 0.018 0.000 2.820 57 H HA 0.361 4.917 4.556 -0.000 0.000 0.291 57 H C -0.500 174.881 175.328 0.090 0.000 1.412 57 H CA 0.035 56.145 56.048 0.104 0.000 1.176 57 H CB -0.394 29.417 29.762 0.082 0.000 1.467 57 H HN 0.223 nan 8.280 nan 0.000 0.517 58 T N 1.202 115.864 114.554 0.181 0.000 2.886 58 T HA 0.101 4.451 4.350 -0.000 0.000 0.292 58 T C -1.649 173.146 174.700 0.157 0.000 1.012 58 T CA -1.563 60.630 62.100 0.154 0.000 0.982 58 T CB 2.491 71.438 68.868 0.132 0.000 1.018 58 T HN 0.075 nan 8.240 nan 0.000 0.451 59 P HA -0.233 nan 4.420 nan 0.000 0.216 59 P C 1.439 178.794 177.300 0.093 0.000 1.154 59 P CA 1.452 64.609 63.100 0.094 0.000 0.865 59 P CB 0.061 31.802 31.700 0.068 0.000 0.789 60 A N -0.384 122.493 122.820 0.096 0.000 1.873 60 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 60 A C 2.238 179.882 177.584 0.101 0.000 1.193 60 A CA 1.863 53.951 52.037 0.085 0.000 0.629 60 A CB -1.858 17.191 19.000 0.081 0.000 0.826 60 A HN 0.202 nan 8.150 nan 0.000 0.447 61 F N 0.313 120.268 119.950 0.008 0.000 2.206 61 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 61 F C 2.452 178.258 175.800 0.010 0.000 1.090 61 F CA 1.410 59.403 58.000 -0.011 0.000 1.323 61 F CB -0.131 38.833 39.000 -0.059 0.000 1.028 61 F HN 0.093 nan 8.300 nan 0.000 0.492 62 R N 0.244 120.862 120.500 0.196 0.000 2.091 62 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 62 R C 2.410 178.711 176.300 0.001 0.000 1.136 62 R CA 1.339 57.514 56.100 0.126 0.000 0.959 62 R CB -0.972 29.415 30.300 0.144 0.000 0.856 62 R HN 0.388 nan 8.270 nan 0.000 0.437 63 A N 0.585 123.407 122.820 0.003 0.000 1.933 63 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 63 A C 1.944 179.480 177.584 -0.080 0.000 1.175 63 A CA 1.816 53.845 52.037 -0.013 0.000 0.628 63 A CB -0.680 18.328 19.000 0.013 0.000 0.814 63 A HN 0.446 nan 8.150 nan 0.000 0.444 64 H N 0.269 119.170 119.070 -0.281 0.000 2.267 64 H HA -0.013 4.543 4.556 -0.000 0.000 0.297 64 H C 2.175 177.258 175.328 -0.409 0.000 1.080 64 H CA 2.276 58.082 56.048 -0.404 0.000 1.278 64 H CB -0.508 28.823 29.762 -0.718 0.000 1.365 64 H HN 0.349 nan 8.280 nan 0.000 0.489 65 A N -0.389 122.003 122.820 -0.713 0.000 1.948 65 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 65 A C 2.503 180.009 177.584 -0.131 0.000 1.177 65 A CA 2.400 54.167 52.037 -0.449 0.000 0.636 65 A CB -1.254 17.655 19.000 -0.151 0.000 0.815 65 A HN 0.650 nan 8.150 nan 0.000 0.449 66 T N -0.326 114.181 114.554 -0.079 0.000 2.684 66 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 66 T C 2.039 176.764 174.700 0.042 0.000 1.036 66 T CA 1.619 63.744 62.100 0.043 0.000 1.148 66 T CB -0.269 68.623 68.868 0.039 0.000 0.863 66 T HN 0.561 nan 8.240 nan 0.000 0.436 67 R N 0.380 120.844 120.500 -0.059 0.000 2.073 67 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 67 R C 2.560 178.849 176.300 -0.017 0.000 1.134 67 R CA 1.145 57.225 56.100 -0.034 0.000 0.952 67 R CB -0.883 29.375 30.300 -0.070 0.000 0.850 67 R HN 0.270 nan 8.270 nan 0.000 0.433 68 V N 1.445 121.291 119.914 -0.113 0.000 2.220 68 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 68 V C 2.275 178.437 176.094 0.114 0.000 1.049 68 V CA 1.728 64.038 62.300 0.016 0.000 1.003 68 V CB -0.588 31.280 31.823 0.074 0.000 0.634 68 V HN 0.165 nan 8.190 nan 0.000 0.444 69 L N 1.199 122.529 121.223 0.178 0.000 2.081 69 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 69 L C 2.530 179.527 176.870 0.212 0.000 1.080 69 L CA 2.300 57.302 54.840 0.271 0.000 0.754 69 L CB -1.575 40.752 42.059 0.447 0.000 0.893 69 L HN 0.409 nan 8.230 nan 0.000 0.433 70 G N -1.201 107.736 108.800 0.228 0.000 2.421 70 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 70 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 70 G C 1.656 176.616 174.900 0.099 0.000 1.171 70 G CA 0.725 45.953 45.100 0.213 0.000 0.775 70 G HN 0.512 nan 8.290 nan 0.000 0.543 71 G N 0.830 109.675 108.800 0.076 0.000 2.433 71 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 71 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 71 G C 1.746 176.629 174.900 -0.029 0.000 1.186 71 G CA 1.010 46.140 45.100 0.050 0.000 0.779 71 G HN 0.354 nan 8.290 nan 0.000 0.543 72 L N 1.266 122.447 121.223 -0.070 0.000 2.021 72 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 72 L C 2.375 178.949 176.870 -0.494 0.000 1.074 72 L CA 2.604 57.288 54.840 -0.261 0.000 0.760 72 L CB -0.610 41.277 42.059 -0.286 0.000 0.889 72 L HN 0.389 nan 8.230 nan 0.000 0.433 73 D N -1.106 119.062 120.400 -0.386 0.000 2.104 73 D HA -0.256 4.384 4.640 -0.000 0.000 0.194 73 D C 2.064 178.259 176.300 -0.175 0.000 0.994 73 D CA 1.855 55.675 54.000 -0.300 0.000 0.830 73 D CB 0.069 40.908 40.800 0.065 0.000 0.959 73 D HN 0.438 nan 8.370 nan 0.000 0.452 74 M N 0.267 119.818 119.600 -0.081 0.000 2.065 74 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 74 M C 2.906 179.149 176.300 -0.095 0.000 1.071 74 M CA 1.426 56.697 55.300 -0.048 0.000 1.109 74 M CB -0.699 31.892 32.600 -0.016 0.000 1.313 74 M HN 0.226 nan 8.290 nan 0.000 0.408 75 C N 0.749 119.974 119.300 -0.125 0.000 2.393 75 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 75 C C 2.684 177.565 174.990 -0.182 0.000 1.215 75 C CA 0.801 59.740 59.018 -0.131 0.000 1.743 75 C CB -1.102 26.562 27.740 -0.128 0.000 2.044 75 C HN 0.527 nan 8.230 nan 0.000 0.464 76 I N 1.511 121.899 120.570 -0.304 0.000 2.264 76 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 76 I C 2.725 178.724 176.117 -0.196 0.000 1.111 76 I CA 1.754 62.851 61.300 -0.337 0.000 1.382 76 I CB -0.654 36.978 38.000 -0.612 0.000 1.060 76 I HN 0.324 nan 8.210 nan 0.000 0.418 77 A N 0.441 123.178 122.820 -0.138 0.000 2.015 77 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 77 A C 2.087 179.644 177.584 -0.046 0.000 1.163 77 A CA 1.060 53.070 52.037 -0.046 0.000 0.646 77 A CB -0.323 18.681 19.000 0.007 0.000 0.806 77 A HN 0.308 nan 8.150 nan 0.000 0.448 78 L N -0.334 120.852 121.223 -0.063 0.000 2.509 78 L HA 0.137 4.477 4.340 -0.000 0.000 0.222 78 L C 2.060 178.894 176.870 -0.059 0.000 1.123 78 L CA 0.684 55.495 54.840 -0.049 0.000 0.856 78 L CB -1.191 40.842 42.059 -0.044 0.000 0.985 78 L HN 0.384 nan 8.230 nan 0.000 0.456 79 L N 0.636 121.809 121.223 -0.083 0.000 2.151 79 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 79 L C 2.183 179.013 176.870 -0.067 0.000 1.084 79 L CA 1.950 56.737 54.840 -0.088 0.000 0.764 79 L CB -0.382 41.603 42.059 -0.123 0.000 0.891 79 L HN 0.494 nan 8.230 nan 0.000 0.435 80 D N -1.773 118.594 120.400 -0.054 0.000 2.348 80 D HA -0.140 4.500 4.640 -0.000 0.000 0.211 80 D C 0.640 176.920 176.300 -0.033 0.000 0.998 80 D CA 0.362 54.337 54.000 -0.042 0.000 0.873 80 D CB -0.042 40.738 40.800 -0.033 0.000 0.925 80 D HN 0.212 nan 8.370 nan 0.000 0.524 81 D N 1.176 121.556 120.400 -0.032 0.000 2.514 81 D HA 0.068 4.708 4.640 -0.000 0.000 0.267 81 D C 1.067 177.351 176.300 -0.027 0.000 1.165 81 D CA -0.352 53.633 54.000 -0.025 0.000 0.958 81 D CB 1.092 41.880 40.800 -0.020 0.000 0.992 81 D HN -0.006 nan 8.370 nan 0.000 0.506 82 E N 2.692 122.875 120.200 -0.028 0.000 2.095 82 E HA -0.201 4.149 4.350 -0.000 0.000 0.212 82 E C -0.901 175.686 176.600 -0.022 0.000 1.044 82 E CA 2.182 58.565 56.400 -0.028 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 -0.195 nan 4.420 nan 0.000 0.213 83 P C 1.552 178.845 177.300 -0.011 0.000 1.170 83 P CA 1.840 64.932 63.100 -0.013 0.000 0.902 83 P CB -0.169 31.524 31.700 -0.011 0.000 0.789 84 V N 0.209 120.115 119.914 -0.013 0.000 2.407 84 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 84 V C 2.795 178.881 176.094 -0.014 0.000 1.055 84 V CA 1.577 63.870 62.300 -0.012 0.000 1.049 84 V CB -1.505 30.309 31.823 -0.014 0.000 0.662 84 V HN 0.014 nan 8.190 nan 0.000 0.455 85 L N 1.440 122.651 121.223 -0.020 0.000 1.989 85 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 85 L C 2.001 178.862 176.870 -0.014 0.000 1.071 85 L CA 2.353 57.178 54.840 -0.025 0.000 0.749 85 L CB -1.129 40.908 42.059 -0.036 0.000 0.890 85 L HN 0.350 nan 8.230 nan 0.000 0.431 86 N N -1.432 117.260 118.700 -0.012 0.000 2.244 86 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 86 N C 1.556 177.072 175.510 0.011 0.000 1.016 86 N CA 1.585 54.632 53.050 -0.005 0.000 0.866 86 N CB -0.272 38.209 38.487 -0.010 0.000 0.980 86 N HN 0.405 nan 8.380 nan 0.000 0.430 87 T N 0.235 114.796 114.554 0.011 0.000 2.746 87 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 87 T C 1.784 176.513 174.700 0.048 0.000 1.039 87 T CA 1.000 63.115 62.100 0.025 0.000 1.142 87 T CB -0.137 68.740 68.868 0.013 0.000 0.866 87 T HN 0.169 nan 8.240 nan 0.000 0.444 88 Q N 0.617 120.435 119.800 0.031 0.000 2.049 88 Q HA 0.089 4.429 4.340 -0.000 0.000 0.198 88 Q C 2.451 178.504 176.000 0.088 0.000 0.971 88 Q CA 1.182 57.013 55.803 0.046 0.000 0.833 88 Q CB -0.627 28.114 28.738 0.006 0.000 0.896 88 Q HN 0.496 nan 8.270 nan 0.000 0.434 89 L N 0.233 121.485 121.223 0.049 0.000 2.081 89 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 89 L C 2.436 179.346 176.870 0.068 0.000 1.080 89 L CA 1.297 56.164 54.840 0.046 0.000 0.754 89 L CB -0.623 41.441 42.059 0.009 0.000 0.893 89 L HN 0.139 nan 8.230 nan 0.000 0.433 90 A N -0.623 122.238 122.820 0.068 0.000 1.877 90 A HA -0.306 4.014 4.320 -0.000 0.000 0.216 90 A C 2.108 179.752 177.584 0.099 0.000 1.186 90 A CA 1.972 54.049 52.037 0.067 0.000 0.620 90 A CB -0.879 18.156 19.000 0.057 0.000 0.822 90 A HN 0.529 nan 8.150 nan 0.000 0.443 91 H N -0.252 118.842 119.070 0.039 0.000 2.319 91 H HA -0.078 4.478 4.556 -0.000 0.000 0.297 91 H C 1.808 177.186 175.328 0.082 0.000 1.097 91 H CA 2.105 58.183 56.048 0.050 0.000 1.285 91 H CB -0.253 29.534 29.762 0.041 0.000 1.368 91 H HN 0.358 nan 8.280 nan 0.000 0.495 92 L N -0.343 121.012 121.223 0.220 0.000 2.083 92 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 92 L C 2.823 179.839 176.870 0.243 0.000 1.083 92 L CA 0.917 55.895 54.840 0.231 0.000 0.752 92 L CB -0.605 41.578 42.059 0.207 0.000 0.899 92 L HN 0.481 nan 8.230 nan 0.000 0.433 93 A N 0.222 123.125 122.820 0.139 0.000 1.877 93 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 93 A C 2.285 179.939 177.584 0.117 0.000 1.186 93 A CA 1.815 53.922 52.037 0.118 0.000 0.620 93 A CB -0.367 18.666 19.000 0.054 0.000 0.822 93 A HN 0.328 nan 8.150 nan 0.000 0.443 94 K N -0.401 120.021 120.400 0.036 0.000 2.147 94 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 94 K C 2.111 178.695 176.600 -0.027 0.000 1.049 94 K CA 1.452 57.729 56.287 -0.016 0.000 0.936 94 K CB -0.164 32.286 32.500 -0.083 0.000 0.722 94 K HN 0.612 nan 8.250 nan 0.000 0.446 95 Q N -0.569 119.216 119.800 -0.025 0.000 2.369 95 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 95 Q C 1.001 176.926 176.000 -0.124 0.000 0.963 95 Q CA 1.099 56.856 55.803 -0.075 0.000 0.894 95 Q CB 0.087 28.787 28.738 -0.064 0.000 0.965 95 Q HN 0.513 nan 8.270 nan 0.000 0.475 96 H N -0.819 118.270 119.070 0.030 0.000 2.729 96 H HA 0.083 4.639 4.556 -0.000 0.000 0.263 96 H C 1.311 176.666 175.328 0.045 0.000 0.961 96 H CA 0.116 56.199 56.048 0.058 0.000 1.217 96 H CB 0.405 30.245 29.762 0.131 0.000 1.447 96 H HN 0.178 nan 8.280 nan 0.000 0.496 97 E N 0.385 120.667 120.200 0.138 0.000 2.485 97 E HA -0.359 3.991 4.350 -0.000 0.000 0.251 97 E C 1.453 178.089 176.600 0.060 0.000 1.042 97 E CA 3.103 59.550 56.400 0.079 0.000 1.158 97 E CB -0.130 29.591 29.700 0.035 0.000 1.065 97 E HN 0.417 nan 8.360 nan 0.000 0.502 98 T N 0.585 115.156 114.554 0.029 0.000 2.595 98 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 98 T C 0.407 175.122 174.700 0.025 0.000 1.058 98 T CA 1.293 63.403 62.100 0.016 0.000 1.166 98 T CB -0.315 68.549 68.868 -0.006 0.000 0.863 98 T HN 0.217 nan 8.240 nan 0.000 0.415 99 R N 1.311 121.820 120.500 0.015 0.000 2.505 99 R HA 0.112 4.452 4.340 -0.000 0.000 0.274 99 R C 0.999 177.339 176.300 0.066 0.000 0.955 99 R CA 0.269 56.377 56.100 0.014 0.000 1.109 99 R CB 0.024 30.318 30.300 -0.011 0.000 0.890 99 R HN 0.375 nan 8.270 nan 0.000 0.415 100 G N 2.410 111.246 108.800 0.059 0.000 3.541 100 G HA2 0.266 4.226 3.960 -0.000 0.000 0.253 100 G HA3 0.266 4.226 3.960 -0.000 0.000 0.253 100 G C 0.121 175.114 174.900 0.155 0.000 1.017 100 G CA -0.560 44.593 45.100 0.089 0.000 1.832 100 G HN 0.456 nan 8.290 nan 0.000 0.649 101 V N -0.819 119.226 119.914 0.218 0.000 2.421 101 V HA 0.304 4.424 4.120 -0.000 0.000 0.271 101 V C 0.068 176.326 176.094 0.273 0.000 1.031 101 V CA -1.132 61.370 62.300 0.338 0.000 1.032 101 V CB 0.511 32.536 31.823 0.336 0.000 1.009 101 V HN 0.274 nan 8.190 nan 0.000 0.477 102 E N 3.668 123.888 120.200 0.034 0.000 2.345 102 E HA 0.454 4.803 4.350 -0.000 0.000 0.259 102 E C 1.334 178.008 176.600 0.123 0.000 1.117 102 E CA 0.190 56.547 56.400 -0.071 0.000 0.913 102 E CB 1.606 31.089 29.700 -0.362 0.000 1.057 102 E HN 0.730 nan 8.360 nan 0.000 0.432 103 A N 1.552 124.414 122.820 0.069 0.000 1.883 103 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 103 A C 2.095 179.774 177.584 0.159 0.000 1.186 103 A CA 2.284 54.381 52.037 0.100 0.000 0.624 103 A CB -0.759 18.247 19.000 0.011 0.000 0.822 103 A HN 0.635 nan 8.150 nan 0.000 0.444 104 A N -1.076 121.789 122.820 0.074 0.000 2.024 104 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 104 A C 1.865 179.573 177.584 0.207 0.000 1.164 104 A CA 1.714 53.807 52.037 0.094 0.000 0.643 104 A CB -0.994 18.029 19.000 0.039 0.000 0.806 104 A HN 0.800 nan 8.150 nan 0.000 0.451 105 H N -2.942 116.223 119.070 0.159 0.000 2.357 105 H HA -0.142 4.414 4.556 -0.000 0.000 0.301 105 H C 1.873 177.258 175.328 0.095 0.000 1.082 105 H CA 1.617 57.739 56.048 0.123 0.000 1.342 105 H CB -0.101 29.721 29.762 0.101 0.000 1.389 105 H HN 0.640 nan 8.280 nan 0.000 0.511 106 Y N 1.133 121.551 120.300 0.196 0.000 2.242 106 Y HA -0.202 4.348 4.550 -0.000 0.000 0.291 106 Y C 2.150 178.098 175.900 0.079 0.000 1.137 106 Y CA 0.975 59.141 58.100 0.110 0.000 1.181 106 Y CB -0.127 38.371 38.460 0.064 0.000 0.989 106 Y HN 0.215 nan 8.280 nan 0.000 0.527 107 D N -0.724 119.818 120.400 0.236 0.000 2.104 107 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 107 D C 2.114 178.483 176.300 0.114 0.000 0.994 107 D CA 2.015 56.099 54.000 0.141 0.000 0.830 107 D CB -0.652 40.202 40.800 0.091 0.000 0.959 107 D HN 0.274 nan 8.370 nan 0.000 0.452 108 T N 0.635 115.247 114.554 0.097 0.000 2.643 108 T HA -0.115 4.235 4.350 -0.000 0.000 0.264 108 T C 2.296 177.016 174.700 0.034 0.000 1.045 108 T CA 1.088 63.223 62.100 0.058 0.000 1.155 108 T CB -0.638 68.264 68.868 0.056 0.000 0.863 108 T HN -0.051 nan 8.240 nan 0.000 0.420 109 V N 2.232 122.123 119.914 -0.038 0.000 2.282 109 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 109 V C 2.335 178.372 176.094 -0.096 0.000 1.057 109 V CA 1.842 64.029 62.300 -0.188 0.000 1.032 109 V CB -0.844 30.859 31.823 -0.200 0.000 0.645 109 V HN 0.544 nan 8.190 nan 0.000 0.447 110 N N -0.906 117.815 118.700 0.036 0.000 2.043 110 N HA -0.279 4.461 4.740 -0.000 0.000 0.193 110 N C 1.907 177.476 175.510 0.098 0.000 1.037 110 N CA 1.650 54.754 53.050 0.089 0.000 0.851 110 N CB -0.287 38.287 38.487 0.145 0.000 1.027 110 N HN 0.691 nan 8.380 nan 0.000 0.422 111 H N 1.033 120.120 119.070 0.028 0.000 2.289 111 H HA -0.105 4.451 4.556 -0.000 0.000 0.296 111 H C 1.925 177.273 175.328 0.032 0.000 1.091 111 H CA 2.247 58.318 56.048 0.038 0.000 1.274 111 H CB -0.582 29.182 29.762 0.004 0.000 1.364 111 H HN 0.256 nan 8.280 nan 0.000 0.490 112 A N 0.330 123.030 122.820 -0.199 0.000 1.873 112 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 112 A C 2.850 180.288 177.584 -0.244 0.000 1.193 112 A CA 2.313 54.202 52.037 -0.247 0.000 0.629 112 A CB -1.239 17.624 19.000 -0.228 0.000 0.826 112 A HN 0.376 nan 8.150 nan 0.000 0.447 113 V N -0.177 119.614 119.914 -0.204 0.000 2.332 113 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 113 V C 2.666 178.660 176.094 -0.167 0.000 1.055 113 V CA 2.396 64.607 62.300 -0.149 0.000 1.038 113 V CB -0.678 31.122 31.823 -0.038 0.000 0.651 113 V HN 0.590 nan 8.190 nan 0.000 0.450 114 M N -1.737 117.761 119.600 -0.170 0.000 2.117 114 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 114 M C 2.337 178.370 176.300 -0.445 0.000 1.065 114 M CA 1.680 56.822 55.300 -0.263 0.000 1.114 114 M CB -0.392 32.242 32.600 0.058 0.000 1.361 114 M HN 0.256 nan 8.290 nan 0.000 0.408 115 M N 0.034 119.419 119.600 -0.359 0.000 2.080 115 M HA -0.120 4.360 4.480 -0.000 0.000 0.260 115 M C 2.378 178.460 176.300 -0.362 0.000 1.068 115 M CA 1.940 57.027 55.300 -0.356 0.000 1.109 115 M CB -1.965 30.393 32.600 -0.403 0.000 1.342 115 M HN 0.411 nan 8.290 nan 0.000 0.405 116 G N -0.299 108.397 108.800 -0.172 0.000 2.446 116 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 116 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 116 G C 1.668 176.460 174.900 -0.179 0.000 1.168 116 G CA 1.107 46.061 45.100 -0.244 0.000 0.771 116 G HN 0.353 nan 8.290 nan 0.000 0.551 117 V N 0.722 120.525 119.914 -0.185 0.000 2.295 117 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 117 V C 2.596 178.375 176.094 -0.525 0.000 1.049 117 V CA 2.348 64.445 62.300 -0.337 0.000 1.024 117 V CB -0.498 30.969 31.823 -0.594 0.000 0.648 117 V HN 0.576 nan 8.190 nan 0.000 0.447 118 E N 0.357 120.045 120.200 -0.853 0.000 2.085 118 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 118 E C 2.203 178.495 176.600 -0.514 0.000 0.994 118 E CA 1.670 57.543 56.400 -0.878 0.000 0.801 118 E CB -0.313 28.724 29.700 -1.105 0.000 0.743 118 E HN 0.712 nan 8.360 nan 0.000 0.453 119 N N -0.365 118.009 118.700 -0.543 0.000 2.091 119 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 119 N C 1.820 177.108 175.510 -0.370 0.000 1.021 119 N CA 1.598 54.347 53.050 -0.501 0.000 0.862 119 N CB 0.147 38.106 38.487 -0.880 0.000 1.018 119 N HN 0.055 nan 8.380 nan 0.000 0.429 120 V N 1.895 121.589 119.914 -0.367 0.000 2.331 120 V HA -0.128 3.992 4.120 -0.000 0.000 0.242 120 V C 2.180 178.144 176.094 -0.217 0.000 1.034 120 V CA 1.437 63.562 62.300 -0.291 0.000 1.027 120 V CB -0.419 31.185 31.823 -0.365 0.000 0.667 120 V HN 0.457 nan 8.190 nan 0.000 0.457 121 I N -1.193 119.257 120.570 -0.200 0.000 3.419 121 I HA 0.513 4.683 4.170 -0.000 0.000 0.286 121 I C 0.939 177.013 176.117 -0.072 0.000 1.268 121 I CA 0.798 62.036 61.300 -0.104 0.000 1.414 121 I CB -0.414 37.571 38.000 -0.026 0.000 1.074 121 I HN 0.362 nan 8.210 nan 0.000 0.457 122 G N 1.746 110.475 108.800 -0.118 0.000 2.712 122 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 122 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 122 G C 0.391 175.272 174.900 -0.031 0.000 1.181 122 G CA -0.091 44.962 45.100 -0.078 0.000 0.762 122 G HN 0.469 nan 8.290 nan 0.000 0.641 123 S N 0.324 116.007 115.700 -0.027 0.000 2.402 123 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 123 S C 1.822 176.473 174.600 0.085 0.000 1.021 123 S CA 1.980 60.202 58.200 0.036 0.000 0.974 123 S CB -0.226 62.983 63.200 0.016 0.000 0.800 123 S HN 0.861 nan 8.310 nan 0.000 0.484 124 E N 1.379 121.609 120.200 0.051 0.000 2.055 124 E HA -0.083 4.267 4.350 -0.000 0.000 0.209 124 E C 0.912 177.560 176.600 0.080 0.000 1.036 124 E CA 1.378 57.810 56.400 0.053 0.000 0.849 124 E CB -0.537 29.182 29.700 0.032 0.000 0.767 124 E HN 0.443 nan 8.360 nan 0.000 0.461 125 V N 0.574 120.545 119.914 0.096 0.000 2.313 125 V HA 0.471 4.591 4.120 -0.000 0.000 0.278 125 V C -1.669 174.562 176.094 0.229 0.000 1.017 125 V CA -0.742 61.632 62.300 0.123 0.000 0.823 125 V CB 0.481 32.358 31.823 0.089 0.000 1.010 125 V HN 0.259 nan 8.190 nan 0.000 0.443 126 F N 6.078 126.065 119.950 0.060 0.000 3.483 126 F HA 0.377 4.904 4.527 -0.000 0.000 0.393 126 F C -0.668 175.218 175.800 0.142 0.000 1.240 126 F CA -0.982 57.071 58.000 0.089 0.000 1.320 126 F CB 0.841 39.846 39.000 0.008 0.000 1.965 126 F HN 0.507 nan 8.300 nan 0.000 0.715 127 D N 4.608 124.876 120.400 -0.221 0.000 2.359 127 D HA -0.016 4.624 4.640 -0.000 0.000 0.273 127 D C 1.018 177.057 176.300 -0.436 0.000 1.362 127 D CA 0.695 54.556 54.000 -0.232 0.000 1.010 127 D CB 1.010 41.769 40.800 -0.069 0.000 1.090 127 D HN 0.861 nan 8.370 nan 0.000 0.521 128 Q N 2.459 121.952 119.800 -0.511 0.000 2.123 128 Q HA -0.118 4.222 4.340 -0.000 0.000 0.199 128 Q C 0.443 176.386 176.000 -0.094 0.000 0.966 128 Q CA 0.732 56.314 55.803 -0.369 0.000 0.845 128 Q CB 0.377 29.030 28.738 -0.142 0.000 0.907 128 Q HN 0.424 nan 8.270 nan 0.000 0.439 129 D N -0.365 119.986 120.400 -0.081 0.000 2.392 129 D HA -0.043 4.597 4.640 -0.000 0.000 0.228 129 D C 0.810 177.097 176.300 -0.022 0.000 1.003 129 D CA 0.737 54.716 54.000 -0.035 0.000 0.917 129 D CB 0.425 41.197 40.800 -0.048 0.000 0.890 129 D HN 0.345 nan 8.370 nan 0.000 0.532 130 A N -0.934 121.860 122.820 -0.043 0.000 1.993 130 A HA 0.119 4.439 4.320 -0.000 0.000 0.202 130 A C 1.876 179.417 177.584 -0.072 0.000 1.461 130 A CA -0.218 51.771 52.037 -0.079 0.000 0.824 130 A CB -0.752 18.163 19.000 -0.141 0.000 1.024 130 A HN 0.122 nan 8.150 nan 0.000 0.507 131 W N 0.973 122.216 121.300 -0.095 0.000 2.332 131 W HA -0.155 4.505 4.660 -0.000 0.000 0.321 131 W C 2.324 178.856 176.519 0.022 0.000 1.219 131 W CA 2.181 59.519 57.345 -0.010 0.000 1.277 131 W CB -0.192 29.293 29.460 0.042 0.000 1.161 131 W HN 0.329 nan 8.180 nan 0.000 0.476 132 K N 0.518 121.082 120.400 0.273 0.000 2.013 132 K HA -0.258 4.062 4.320 -0.000 0.000 0.225 132 K C -0.468 176.214 176.600 0.137 0.000 1.056 132 K CA 2.823 59.226 56.287 0.194 0.000 0.971 132 K CB -1.779 30.807 32.500 0.143 0.000 0.731 132 K HN 0.016 nan 8.250 nan 0.000 0.450 133 P HA -0.117 nan 4.420 nan 0.000 0.215 133 P C 1.147 178.461 177.300 0.023 0.000 1.157 133 P CA 1.577 64.718 63.100 0.068 0.000 0.863 133 P CB -0.221 31.528 31.700 0.082 0.000 0.787 134 c N -0.538 118.056 118.600 -0.011 0.000 2.425 134 c HA -0.045 4.525 4.570 -0.000 0.000 0.277 134 c C 3.079 177.146 174.090 -0.038 0.000 1.280 134 c CA 0.423 56.711 56.329 -0.067 0.000 1.744 134 c CB -1.970 40.438 42.510 -0.171 0.000 1.989 134 c HN 0.182 nan 8.230 nan 0.000 0.491 135 L N 0.986 122.234 121.223 0.042 0.000 2.093 135 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 135 L C 2.385 179.286 176.870 0.052 0.000 1.085 135 L CA 1.259 56.149 54.840 0.085 0.000 0.755 135 L CB -0.599 41.585 42.059 0.209 0.000 0.904 135 L HN 0.429 nan 8.230 nan 0.000 0.435 136 N N -0.373 118.356 118.700 0.048 0.000 2.166 136 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 136 N C 1.855 177.354 175.510 -0.019 0.000 1.019 136 N CA 1.241 54.303 53.050 0.020 0.000 0.856 136 N CB -0.331 38.168 38.487 0.020 0.000 0.993 136 N HN 0.128 nan 8.380 nan 0.000 0.426 137 V N 2.011 121.908 119.914 -0.028 0.000 2.324 137 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 137 V C 2.264 178.329 176.094 -0.049 0.000 1.060 137 V CA 1.327 63.599 62.300 -0.047 0.000 1.042 137 V CB -0.412 31.378 31.823 -0.055 0.000 0.650 137 V HN 0.247 nan 8.190 nan 0.000 0.450 138 I N -0.685 119.861 120.570 -0.041 0.000 2.193 138 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 138 I C 2.611 178.714 176.117 -0.024 0.000 1.084 138 I CA 1.759 63.038 61.300 -0.036 0.000 1.365 138 I CB -0.797 37.179 38.000 -0.040 0.000 1.064 138 I HN 0.260 nan 8.210 nan 0.000 0.410 139 T N 0.822 115.373 114.554 -0.005 0.000 2.652 139 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 139 T C 1.597 176.172 174.700 -0.208 0.000 1.039 139 T CA 1.967 64.048 62.100 -0.031 0.000 1.153 139 T CB -0.557 68.333 68.868 0.038 0.000 0.863 139 T HN 0.387 nan 8.240 nan 0.000 0.428 140 N N 0.076 118.682 118.700 -0.157 0.000 2.430 140 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 140 N C 1.942 177.370 175.510 -0.138 0.000 1.032 140 N CA 0.587 53.536 53.050 -0.167 0.000 0.893 140 N CB -0.111 38.311 38.487 -0.108 0.000 0.957 140 N HN 0.414 nan 8.380 nan 0.000 0.442 141 G N 1.177 109.915 108.800 -0.102 0.000 2.395 141 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.214 141 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.214 141 G C 1.428 176.289 174.900 -0.065 0.000 1.177 141 G CA 0.120 45.180 45.100 -0.067 0.000 0.794 141 G HN 0.165 nan 8.290 nan 0.000 0.532 142 I N 0.439 120.966 120.570 -0.071 0.000 2.361 142 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 142 I C 2.768 178.821 176.117 -0.107 0.000 1.133 142 I CA 1.002 62.274 61.300 -0.046 0.000 1.413 142 I CB -0.206 37.790 38.000 -0.006 0.000 1.073 142 I HN 0.158 nan 8.210 nan 0.000 0.424 143 Q N 1.449 121.089 119.800 -0.267 0.000 2.118 143 Q HA -0.106 4.234 4.340 -0.000 0.000 0.211 143 Q C 0.981 176.908 176.000 -0.123 0.000 0.998 143 Q CA 1.935 57.551 55.803 -0.313 0.000 0.872 143 Q CB -0.295 28.250 28.738 -0.321 0.000 0.925 143 Q HN 0.618 nan 8.270 nan 0.000 0.414 144 G N 0.000 108.751 108.800 -0.082 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 45.078 45.100 -0.037 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925