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 1x2t_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcPSGWSSYE GHcYKPFKLY KTWDDAERFc TEQAKGGHLV SIESAGEADF DATA SEQUENCE VAQLVTENIQ NTKSYVWIGL RVQGKEKQCS SEWSDGSSVS YENWIEAESK DATA SEQUENCE TcLGLEKETG FRKWVNIYcG QQNPFVcEA 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 0.000 176.282 176.300 -0.029 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.800 40.800 0.000 0.000 0.688 2 c N 1.038 119.637 118.600 -0.001 0.000 2.520 2 c HA 0.632 6.103 4.570 1.502 0.000 0.376 2 c C -1.735 172.332 174.090 -0.038 0.000 1.268 2 c CA -0.829 55.480 56.329 -0.033 0.000 2.414 2 c CB -0.294 42.271 42.510 0.091 0.000 2.521 2 c HN 0.483 nan 8.230 nan 0.000 0.618 3 P HA 0.114 nan 4.420 nan 0.000 0.270 3 P C -0.393 176.995 177.300 0.147 0.000 1.223 3 P CA 0.066 63.117 63.100 -0.081 0.000 0.785 3 P CB 0.379 31.897 31.700 -0.303 0.000 0.923 4 S N 0.847 116.631 115.700 0.139 0.000 2.546 4 S HA 0.320 5.692 4.470 1.502 0.000 0.290 4 S C 1.399 176.147 174.600 0.246 0.000 1.290 4 S CA 1.032 59.324 58.200 0.154 0.000 1.069 4 S CB -1.181 62.077 63.200 0.096 0.000 0.846 4 S HN 0.868 nan 8.310 nan 0.000 0.495 5 G N 3.854 112.760 108.800 0.177 0.000 2.213 5 G HA2 -0.227 4.634 3.960 1.502 0.000 0.236 5 G HA3 -0.227 4.634 3.960 1.502 0.000 0.236 5 G C -0.251 174.672 174.900 0.039 0.000 0.991 5 G CA 0.049 45.195 45.100 0.078 0.000 0.629 5 G HN 0.634 nan 8.290 nan 0.000 0.517 6 W N 1.259 122.565 121.300 0.011 0.000 2.578 6 W HA 0.777 6.341 4.660 1.507 0.000 0.346 6 W C 0.336 176.920 176.519 0.108 0.000 1.075 6 W CA -0.492 56.887 57.345 0.056 0.000 1.233 6 W CB 1.681 31.185 29.460 0.073 0.000 1.358 6 W HN 0.114 nan 8.180 nan 0.000 0.574 7 S N 0.978 116.934 115.700 0.426 0.000 2.509 7 S HA 0.537 5.908 4.470 1.502 0.000 0.297 7 S C -0.529 174.380 174.600 0.514 0.000 1.118 7 S CA -0.725 57.720 58.200 0.408 0.000 1.074 7 S CB 1.718 65.155 63.200 0.395 0.000 1.038 7 S HN 0.341 nan 8.310 nan 0.000 0.498 8 S N 1.619 117.532 115.700 0.354 0.000 2.525 8 S HA 0.718 6.090 4.470 1.502 0.000 0.290 8 S C -1.614 173.024 174.600 0.064 0.000 1.152 8 S CA -0.427 57.930 58.200 0.261 0.000 1.072 8 S CB 0.587 63.877 63.200 0.150 0.000 1.027 8 S HN 0.642 nan 8.310 nan 0.000 0.500 9 Y N 2.528 122.737 120.300 -0.152 0.000 2.390 9 Y HA 0.293 5.746 4.550 1.505 0.000 0.324 9 Y C -0.228 175.561 175.900 -0.184 0.000 1.151 9 Y CA -0.586 57.211 58.100 -0.504 0.000 1.053 9 Y CB 0.904 38.395 38.460 -1.614 0.000 1.277 9 Y HN 0.815 nan 8.280 nan 0.000 0.432 10 E N 4.300 123.957 120.200 -0.905 0.000 2.403 10 E HA -0.258 4.993 4.350 1.502 0.000 0.241 10 E C 1.102 177.505 176.600 -0.328 0.000 1.201 10 E CA 1.815 57.806 56.400 -0.682 0.000 0.721 10 E CB -1.349 27.818 29.700 -0.888 0.000 1.245 10 E HN 1.489 nan 8.360 nan 0.000 0.392 11 G N -0.837 107.878 108.800 -0.142 0.000 2.199 11 G HA2 -0.339 4.523 3.960 1.502 0.000 0.254 11 G HA3 -0.339 4.523 3.960 1.502 0.000 0.254 11 G C 0.200 175.229 174.900 0.215 0.000 0.982 11 G CA 0.748 45.860 45.100 0.020 0.000 0.632 11 G HN 0.590 nan 8.290 nan 0.000 0.529 12 H N -1.102 117.990 119.070 0.037 0.000 2.615 12 H HA 0.610 6.066 4.556 1.499 0.000 0.346 12 H C -0.300 175.077 175.328 0.081 0.000 1.200 12 H CA -0.478 55.578 56.048 0.013 0.000 1.264 12 H CB 1.720 31.462 29.762 -0.033 0.000 1.699 12 H HN 0.250 nan 8.280 nan 0.000 0.567 13 c N 2.148 120.781 118.600 0.055 0.000 2.417 13 c HA 0.430 5.902 4.570 1.502 0.000 0.324 13 c C -1.015 173.254 174.090 0.298 0.000 1.240 13 c CA -0.848 55.627 56.329 0.243 0.000 1.632 13 c CB -0.700 41.838 42.510 0.047 0.000 2.241 13 c HN 0.585 nan 8.230 nan 0.000 0.499 14 Y N 0.912 121.583 120.300 0.618 0.000 2.499 14 Y HA 0.689 6.133 4.550 1.491 0.000 0.347 14 Y C 0.033 176.028 175.900 0.158 0.000 0.987 14 Y CA -0.966 57.416 58.100 0.471 0.000 1.044 14 Y CB 1.390 40.121 38.460 0.452 0.000 1.245 14 Y HN 0.565 nan 8.280 nan 0.000 0.461 15 K N 4.190 124.522 120.400 -0.113 0.000 2.581 15 K HA 0.435 5.657 4.320 1.502 0.000 0.249 15 K C -3.353 172.924 176.600 -0.539 0.000 0.966 15 K CA -2.000 53.902 56.287 -0.641 0.000 0.811 15 K CB 2.273 33.766 32.500 -1.679 0.000 1.223 15 K HN 0.296 nan 8.250 nan 0.000 0.438 16 P HA 0.292 nan 4.420 nan 0.000 0.282 16 P C -1.154 175.667 177.300 -0.798 0.000 1.249 16 P CA -0.348 62.460 63.100 -0.486 0.000 0.806 16 P CB 0.598 32.064 31.700 -0.391 0.000 0.984 17 F N 1.255 120.838 119.950 -0.612 0.000 2.536 17 F HA 0.340 5.761 4.527 1.490 0.000 0.322 17 F C 1.029 176.369 175.800 -0.767 0.000 1.144 17 F CA -0.557 57.009 58.000 -0.723 0.000 0.924 17 F CB 2.440 40.812 39.000 -1.048 0.000 1.181 17 F HN 0.051 nan 8.300 nan 0.000 0.438 18 K N 5.257 125.428 120.400 -0.382 0.000 3.001 18 K HA 0.401 5.622 4.320 1.502 0.000 0.257 18 K C -0.919 175.381 176.600 -0.500 0.000 1.290 18 K CA 0.038 56.065 56.287 -0.434 0.000 1.252 18 K CB 0.156 32.473 32.500 -0.306 0.000 1.656 18 K HN 0.512 nan 8.250 nan 0.000 0.351 19 L N 1.108 122.006 121.223 -0.541 0.000 2.346 19 L HA 0.407 5.648 4.340 1.502 0.000 0.276 19 L C -0.698 175.962 176.870 -0.351 0.000 1.006 19 L CA -1.274 53.328 54.840 -0.397 0.000 0.817 19 L CB 1.110 43.000 42.059 -0.282 0.000 1.272 19 L HN 0.206 nan 8.230 nan 0.000 0.421 20 Y N 2.437 122.764 120.300 0.045 0.000 2.477 20 Y HA 0.429 5.876 4.550 1.494 0.000 0.349 20 Y C 0.020 175.992 175.900 0.121 0.000 0.977 20 Y CA -0.432 57.723 58.100 0.091 0.000 1.214 20 Y CB 0.623 39.111 38.460 0.046 0.000 1.124 20 Y HN 0.369 nan 8.280 nan 0.000 0.521 21 K N 0.774 121.366 120.400 0.321 0.000 2.482 21 K HA 0.487 5.708 4.320 1.502 0.000 0.257 21 K C -0.305 176.507 176.600 0.353 0.000 0.969 21 K CA -1.124 55.285 56.287 0.204 0.000 0.842 21 K CB 1.957 34.442 32.500 -0.025 0.000 1.359 21 K HN 0.564 nan 8.250 nan 0.000 0.441 22 T N -2.456 112.199 114.554 0.169 0.000 2.766 22 T HA 0.022 5.273 4.350 1.502 0.000 0.295 22 T C 0.943 175.531 174.700 -0.186 0.000 1.024 22 T CA -0.422 61.768 62.100 0.150 0.000 1.018 22 T CB 0.526 69.401 68.868 0.012 0.000 1.002 22 T HN 0.800 nan 8.240 nan 0.000 0.532 23 W N 1.068 121.859 121.300 -0.848 0.000 2.335 23 W HA -0.141 5.262 4.660 1.238 0.000 0.311 23 W C 1.724 177.827 176.519 -0.694 0.000 1.213 23 W CA 1.826 58.356 57.345 -1.358 0.000 1.274 23 W CB -0.294 28.318 29.460 -1.412 0.000 1.148 23 W HN 0.777 nan 8.180 nan 0.000 0.498 24 D N 0.117 120.481 120.400 -0.060 0.000 2.104 24 D HA -0.214 5.327 4.640 1.502 0.000 0.194 24 D C 1.630 177.791 176.300 -0.231 0.000 0.994 24 D CA 1.902 55.879 54.000 -0.040 0.000 0.830 24 D CB -0.693 40.109 40.800 0.004 0.000 0.959 24 D HN 0.219 nan 8.370 nan 0.000 0.452 25 D N 0.245 120.508 120.400 -0.228 0.000 2.178 25 D HA -0.039 5.502 4.640 1.502 0.000 0.202 25 D C 1.993 178.070 176.300 -0.373 0.000 0.974 25 D CA 0.872 54.741 54.000 -0.218 0.000 0.841 25 D CB -0.116 40.603 40.800 -0.136 0.000 0.953 25 D HN 0.120 nan 8.370 nan 0.000 0.478 26 A N 0.993 123.439 122.820 -0.622 0.000 1.873 26 A HA -0.193 5.028 4.320 1.502 0.000 0.215 26 A C 2.147 179.214 177.584 -0.862 0.000 1.186 26 A CA 1.799 53.194 52.037 -1.069 0.000 0.616 26 A CB -0.444 17.800 19.000 -1.260 0.000 0.823 26 A HN 0.143 nan 8.150 nan 0.000 0.442 27 E N 0.295 119.967 120.200 -0.879 0.000 2.051 27 E HA -0.215 5.037 4.350 1.502 0.000 0.192 27 E C 2.153 178.532 176.600 -0.367 0.000 0.991 27 E CA 1.756 57.733 56.400 -0.706 0.000 0.799 27 E CB -0.326 28.790 29.700 -0.973 0.000 0.748 27 E HN 0.553 nan 8.360 nan 0.000 0.449 28 R N -0.978 119.348 120.500 -0.290 0.000 2.083 28 R HA -0.167 5.075 4.340 1.502 0.000 0.237 28 R C 2.344 178.558 176.300 -0.144 0.000 1.137 28 R CA 1.629 57.627 56.100 -0.170 0.000 0.951 28 R CB -0.691 29.537 30.300 -0.119 0.000 0.851 28 R HN 0.338 nan 8.270 nan 0.000 0.434 29 F N 0.863 120.623 119.950 -0.316 0.000 2.091 29 F HA -0.306 5.121 4.527 1.500 0.000 0.299 29 F C 2.216 177.860 175.800 -0.261 0.000 1.103 29 F CA 1.777 59.601 58.000 -0.292 0.000 1.228 29 F CB -0.533 38.242 39.000 -0.376 0.000 0.984 29 F HN 0.111 nan 8.300 nan 0.000 0.477 30 c N 0.230 118.742 118.600 -0.147 0.000 2.425 30 c HA -0.182 5.290 4.570 1.502 0.000 0.277 30 c C 2.916 176.893 174.090 -0.188 0.000 1.280 30 c CA 1.757 58.010 56.329 -0.127 0.000 1.744 30 c CB -1.676 40.809 42.510 -0.041 0.000 1.989 30 c HN 0.722 nan 8.230 nan 0.000 0.491 31 T N -1.067 113.344 114.554 -0.239 0.000 2.929 31 T HA -0.138 5.114 4.350 1.502 0.000 0.271 31 T C 1.196 175.763 174.700 -0.222 0.000 1.085 31 T CA 1.539 63.475 62.100 -0.274 0.000 1.125 31 T CB -0.404 68.316 68.868 -0.246 0.000 0.874 31 T HN 0.677 nan 8.240 nan 0.000 0.494 32 E N -0.053 119.999 120.200 -0.247 0.000 2.481 32 E HA 0.109 5.360 4.350 1.502 0.000 0.198 32 E C 1.913 178.360 176.600 -0.254 0.000 1.027 32 E CA -0.157 56.099 56.400 -0.240 0.000 0.900 32 E CB 0.255 29.805 29.700 -0.250 0.000 0.993 32 E HN 0.377 nan 8.360 nan 0.000 0.482 33 Q N -0.309 119.349 119.800 -0.238 0.000 2.354 33 Q HA 0.218 5.459 4.340 1.502 0.000 0.203 33 Q C 0.282 176.356 176.000 0.124 0.000 0.933 33 Q CA 0.351 56.121 55.803 -0.055 0.000 0.901 33 Q CB 1.171 29.943 28.738 0.056 0.000 1.007 33 Q HN 0.141 nan 8.270 nan 0.000 0.495 34 A N 0.124 122.945 122.820 0.001 0.000 2.605 34 A HA 0.439 5.660 4.320 1.502 0.000 0.294 34 A C -1.259 176.238 177.584 -0.144 0.000 1.062 34 A CA -0.808 51.164 52.037 -0.109 0.000 0.682 34 A CB 1.072 19.927 19.000 -0.241 0.000 1.278 34 A HN -0.004 nan 8.150 nan 0.000 0.410 35 K N 0.570 120.875 120.400 -0.159 0.000 2.412 35 K HA 0.400 5.621 4.320 1.502 0.000 0.284 35 K C 1.163 177.667 176.600 -0.160 0.000 1.046 35 K CA 1.562 57.761 56.287 -0.145 0.000 0.999 35 K CB 0.073 32.498 32.500 -0.124 0.000 0.941 35 K HN 2.130 nan 8.250 nan 0.000 0.474 36 G N 2.646 111.342 108.800 -0.172 0.000 2.143 36 G HA2 -0.228 4.633 3.960 1.502 0.000 0.249 36 G HA3 -0.228 4.633 3.960 1.502 0.000 0.249 36 G C 0.342 175.088 174.900 -0.256 0.000 0.981 36 G CA -0.151 44.845 45.100 -0.173 0.000 0.665 36 G HN 0.923 nan 8.290 nan 0.000 0.528 37 G N -0.653 107.971 108.800 -0.293 0.000 2.483 37 G HA2 0.559 5.420 3.960 1.502 0.000 0.248 37 G HA3 0.559 5.420 3.960 1.502 0.000 0.248 37 G C -0.266 174.329 174.900 -0.508 0.000 1.248 37 G CA 0.036 44.996 45.100 -0.232 0.000 0.838 37 G HN 0.508 nan 8.290 nan 0.000 0.566 38 H N -0.166 118.905 119.070 0.001 0.000 2.948 38 H HA 0.242 5.695 4.556 1.496 0.000 0.315 38 H C -0.361 174.958 175.328 -0.015 0.000 1.360 38 H CA -0.690 55.333 56.048 -0.042 0.000 1.125 38 H CB 1.259 31.002 29.762 -0.032 0.000 1.844 38 H HN 0.306 nan 8.280 nan 0.000 0.529 39 L N 1.170 122.423 121.223 0.051 0.000 2.467 39 L HA 0.016 5.257 4.340 1.502 0.000 0.270 39 L C 0.927 177.879 176.870 0.137 0.000 1.205 39 L CA -0.157 54.697 54.840 0.023 0.000 0.828 39 L CB 0.545 42.488 42.059 -0.192 0.000 1.101 39 L HN 0.236 nan 8.230 nan 0.000 0.479 40 V N 3.123 123.158 119.914 0.202 0.000 2.694 40 V HA -0.003 5.019 4.120 1.502 0.000 0.306 40 V C 0.389 176.600 176.094 0.194 0.000 1.054 40 V CA -0.031 62.420 62.300 0.252 0.000 1.161 40 V CB 1.173 33.201 31.823 0.342 0.000 0.916 40 V HN 0.867 nan 8.190 nan 0.000 0.490 41 S N 7.348 123.179 115.700 0.219 0.000 2.451 41 S HA 0.653 6.024 4.470 1.502 0.000 0.301 41 S C -0.649 174.094 174.600 0.237 0.000 1.116 41 S CA -0.770 57.526 58.200 0.161 0.000 1.093 41 S CB 1.329 64.613 63.200 0.141 0.000 1.017 41 S HN 0.592 nan 8.310 nan 0.000 0.482 42 I N 2.666 123.352 120.570 0.193 0.000 2.388 42 I HA 0.262 5.333 4.170 1.502 0.000 0.281 42 I C 0.408 176.735 176.117 0.351 0.000 1.046 42 I CA -0.233 61.255 61.300 0.314 0.000 1.187 42 I CB 0.869 39.118 38.000 0.416 0.000 1.351 42 I HN 0.798 nan 8.210 nan 0.000 0.472 43 E N 3.423 123.795 120.200 0.287 0.000 2.474 43 E HA 0.084 5.336 4.350 1.502 0.000 0.195 43 E C 0.078 176.805 176.600 0.211 0.000 1.039 43 E CA -0.104 56.442 56.400 0.243 0.000 0.881 43 E CB 0.522 30.338 29.700 0.193 0.000 0.970 43 E HN 0.667 nan 8.360 nan 0.000 0.486 44 S N -1.715 114.116 115.700 0.218 0.000 2.587 44 S HA 0.567 5.939 4.470 1.502 0.000 0.269 44 S C 0.611 175.300 174.600 0.147 0.000 1.154 44 S CA -0.463 57.834 58.200 0.162 0.000 0.824 44 S CB 1.125 64.415 63.200 0.149 0.000 1.118 44 S HN -0.048 nan 8.310 nan 0.000 0.462 45 A N 1.167 124.046 122.820 0.099 0.000 1.933 45 A HA 0.219 5.440 4.320 1.502 0.000 0.218 45 A C 2.088 179.722 177.584 0.084 0.000 1.175 45 A CA 2.087 54.166 52.037 0.070 0.000 0.628 45 A CB -1.705 17.319 19.000 0.041 0.000 0.814 45 A HN 1.507 nan 8.150 nan 0.000 0.444 46 G N -0.622 108.249 108.800 0.118 0.000 2.418 46 G HA2 -0.259 4.602 3.960 1.502 0.000 0.217 46 G HA3 -0.259 4.602 3.960 1.502 0.000 0.217 46 G C 1.482 176.420 174.900 0.063 0.000 1.158 46 G CA 1.117 46.308 45.100 0.152 0.000 0.771 46 G HN 0.661 nan 8.290 nan 0.000 0.545 47 E N 0.301 120.572 120.200 0.118 0.000 2.106 47 E HA 0.044 5.295 4.350 1.502 0.000 0.192 47 E C 2.757 179.359 176.600 0.003 0.000 0.984 47 E CA 0.809 57.195 56.400 -0.023 0.000 0.806 47 E CB -0.194 29.654 29.700 0.246 0.000 0.750 47 E HN 0.342 nan 8.360 nan 0.000 0.458 48 A N 1.335 124.214 122.820 0.097 0.000 1.902 48 A HA -0.215 5.006 4.320 1.502 0.000 0.217 48 A C 1.802 179.411 177.584 0.041 0.000 1.181 48 A CA 1.852 53.963 52.037 0.123 0.000 0.623 48 A CB -0.472 18.610 19.000 0.137 0.000 0.818 48 A HN 0.262 nan 8.150 nan 0.000 0.443 49 D N -1.173 119.232 120.400 0.009 0.000 2.144 49 D HA -0.111 5.430 4.640 1.502 0.000 0.200 49 D C 1.629 177.884 176.300 -0.075 0.000 0.978 49 D CA 1.234 55.226 54.000 -0.013 0.000 0.833 49 D CB -0.428 40.377 40.800 0.010 0.000 0.961 49 D HN 0.487 nan 8.370 nan 0.000 0.470 50 F N 1.745 121.503 119.950 -0.319 0.000 2.075 50 F HA -0.201 5.226 4.527 1.501 0.000 0.297 50 F C 2.155 177.753 175.800 -0.336 0.000 1.113 50 F CA 1.076 58.807 58.000 -0.449 0.000 1.218 50 F CB -0.436 37.940 39.000 -1.039 0.000 0.984 50 F HN -0.231 nan 8.300 nan 0.000 0.472 51 V N 0.858 120.518 119.914 -0.423 0.000 2.407 51 V HA -0.289 4.732 4.120 1.502 0.000 0.248 51 V C 2.800 178.725 176.094 -0.282 0.000 1.055 51 V CA 1.722 63.789 62.300 -0.388 0.000 1.049 51 V CB -1.664 30.123 31.823 -0.060 0.000 0.662 51 V HN 0.525 nan 8.190 nan 0.000 0.455 52 A N -0.771 121.970 122.820 -0.132 0.000 1.908 52 A HA -0.324 4.897 4.320 1.502 0.000 0.218 52 A C 2.264 179.789 177.584 -0.098 0.000 1.181 52 A CA 2.243 54.269 52.037 -0.018 0.000 0.627 52 A CB -0.520 18.515 19.000 0.059 0.000 0.818 52 A HN 0.602 nan 8.150 nan 0.000 0.445 53 Q N -1.068 118.616 119.800 -0.193 0.000 2.083 53 Q HA -0.123 5.118 4.340 1.502 0.000 0.198 53 Q C 2.008 177.829 176.000 -0.299 0.000 0.969 53 Q CA 1.416 57.100 55.803 -0.198 0.000 0.838 53 Q CB -0.205 28.421 28.738 -0.187 0.000 0.900 53 Q HN 0.547 nan 8.270 nan 0.000 0.436 54 L N 0.042 120.965 121.223 -0.500 0.000 2.012 54 L HA -0.162 5.079 4.340 1.502 0.000 0.210 54 L C 2.112 178.752 176.870 -0.384 0.000 1.073 54 L CA 1.496 56.033 54.840 -0.505 0.000 0.748 54 L CB -0.523 41.096 42.059 -0.733 0.000 0.891 54 L HN 0.083 nan 8.230 nan 0.000 0.431 55 V N -0.884 118.784 119.914 -0.410 0.000 2.307 55 V HA -0.277 4.745 4.120 1.502 0.000 0.245 55 V C 2.474 178.227 176.094 -0.568 0.000 1.045 55 V CA 2.162 64.137 62.300 -0.542 0.000 1.024 55 V CB -0.943 30.448 31.823 -0.721 0.000 0.651 55 V HN 0.541 nan 8.190 nan 0.000 0.449 56 T N 0.040 114.378 114.554 -0.359 0.000 2.699 56 T HA -0.235 5.016 4.350 1.502 0.000 0.268 56 T C 1.691 176.326 174.700 -0.108 0.000 1.036 56 T CA 1.929 63.978 62.100 -0.086 0.000 1.147 56 T CB -0.252 68.662 68.868 0.076 0.000 0.862 56 T HN 0.650 nan 8.240 nan 0.000 0.446 57 E N 0.460 120.568 120.200 -0.153 0.000 2.299 57 E HA 0.064 5.315 4.350 1.502 0.000 0.193 57 E C 1.632 178.141 176.600 -0.153 0.000 0.998 57 E CA 0.434 56.757 56.400 -0.128 0.000 0.851 57 E CB 0.131 29.758 29.700 -0.122 0.000 0.795 57 E HN 0.415 nan 8.360 nan 0.000 0.492 58 N N 0.135 118.707 118.700 -0.215 0.000 2.210 58 N HA 0.158 5.799 4.740 1.502 0.000 0.203 58 N C 0.074 175.435 175.510 -0.247 0.000 1.175 58 N CA 0.262 53.178 53.050 -0.223 0.000 0.894 58 N CB 1.459 39.795 38.487 -0.252 0.000 1.041 58 N HN 0.069 nan 8.380 nan 0.000 0.506 59 I N 2.119 122.518 120.570 -0.284 0.000 2.621 59 I HA 0.218 5.289 4.170 1.502 0.000 0.276 59 I C -0.497 175.507 176.117 -0.189 0.000 1.118 59 I CA -0.225 60.909 61.300 -0.276 0.000 1.159 59 I CB 0.638 38.419 38.000 -0.364 0.000 1.357 59 I HN -0.256 nan 8.210 nan 0.000 0.513 60 Q N 3.494 123.225 119.800 -0.116 0.000 2.248 60 Q HA 0.427 5.668 4.340 1.502 0.000 0.263 60 Q C 0.234 176.223 176.000 -0.019 0.000 1.007 60 Q CA -0.921 54.856 55.803 -0.043 0.000 0.877 60 Q CB 1.288 30.002 28.738 -0.040 0.000 1.315 60 Q HN 0.401 nan 8.270 nan 0.000 0.454 61 N N 0.156 118.863 118.700 0.012 0.000 2.693 61 N HA -0.194 5.447 4.740 1.502 0.000 0.249 61 N C 0.529 176.063 175.510 0.040 0.000 1.119 61 N CA 1.569 54.629 53.050 0.018 0.000 0.717 61 N CB -1.429 37.062 38.487 0.007 0.000 1.071 61 N HN 0.881 nan 8.380 nan 0.000 0.555 62 T N -3.292 111.295 114.554 0.055 0.000 3.037 62 T HA 0.096 5.347 4.350 1.502 0.000 0.251 62 T C 0.751 175.510 174.700 0.099 0.000 1.079 62 T CA 0.411 62.587 62.100 0.126 0.000 1.067 62 T CB 0.151 69.082 68.868 0.105 0.000 0.948 62 T HN 0.307 nan 8.240 nan 0.000 0.496 63 K N 1.323 121.746 120.400 0.039 0.000 3.071 63 K HA -0.140 5.081 4.320 1.502 0.000 0.262 63 K C -0.519 176.041 176.600 -0.066 0.000 0.977 63 K CA 0.371 56.644 56.287 -0.022 0.000 0.721 63 K CB -1.938 30.541 32.500 -0.034 0.000 1.293 63 K HN 0.526 nan 8.250 nan 0.000 0.475 64 S N -1.301 114.371 115.700 -0.047 0.000 2.794 64 S HA 0.606 5.977 4.470 1.502 0.000 0.299 64 S C -0.718 173.793 174.600 -0.148 0.000 1.179 64 S CA -1.031 57.101 58.200 -0.114 0.000 0.838 64 S CB 0.651 63.890 63.200 0.064 0.000 1.206 64 S HN 0.217 nan 8.310 nan 0.000 0.523 65 Y N 0.333 120.612 120.300 -0.034 0.000 2.340 65 Y HA 0.592 6.047 4.550 1.507 0.000 0.327 65 Y C 0.161 175.994 175.900 -0.110 0.000 1.321 65 Y CA -0.646 57.428 58.100 -0.044 0.000 1.433 65 Y CB 0.532 38.903 38.460 -0.148 0.000 1.373 65 Y HN 0.241 nan 8.280 nan 0.000 0.538 66 V N 0.844 120.846 119.914 0.148 0.000 2.443 66 V HA 0.174 5.195 4.120 1.502 0.000 0.293 66 V C -1.039 175.145 176.094 0.151 0.000 1.021 66 V CA -1.457 60.874 62.300 0.052 0.000 0.848 66 V CB 0.565 32.407 31.823 0.033 0.000 0.998 66 V HN 0.684 nan 8.190 nan 0.000 0.424 67 W N 5.579 127.013 121.300 0.224 0.000 2.231 67 W HA 0.445 5.262 4.660 0.262 0.000 0.341 67 W C 0.439 177.045 176.519 0.145 0.000 1.298 67 W CA -0.261 57.198 57.345 0.190 0.000 1.266 67 W CB 0.413 29.937 29.460 0.107 0.000 1.172 67 W HN 0.567 nan 8.180 nan 0.000 0.568 68 I N -0.491 120.338 120.570 0.432 0.000 2.957 68 I HA 0.722 5.793 4.170 1.502 0.000 0.310 68 I C 0.992 177.262 176.117 0.254 0.000 1.063 68 I CA -1.186 60.240 61.300 0.211 0.000 1.033 68 I CB 1.838 39.829 38.000 -0.014 0.000 1.230 68 I HN 0.563 nan 8.210 nan 0.000 0.447 69 G N 2.477 111.368 108.800 0.153 0.000 2.848 69 G HA2 0.107 4.968 3.960 1.502 0.000 0.208 69 G HA3 0.107 4.968 3.960 1.502 0.000 0.208 69 G C 0.177 175.221 174.900 0.241 0.000 1.152 69 G CA 0.095 45.337 45.100 0.236 0.000 0.789 69 G HN 0.427 nan 8.290 nan 0.000 0.531 70 L N 1.396 122.643 121.223 0.040 0.000 2.265 70 L HA 0.679 5.920 4.340 1.502 0.000 0.288 70 L C 0.267 177.051 176.870 -0.144 0.000 1.058 70 L CA -0.857 53.924 54.840 -0.098 0.000 0.809 70 L CB 0.572 42.454 42.059 -0.294 0.000 1.179 70 L HN 0.434 nan 8.230 nan 0.000 0.429 71 R N 2.934 123.293 120.500 -0.235 0.000 2.733 71 R HA 0.630 5.871 4.340 1.502 0.000 0.272 71 R C -1.763 174.347 176.300 -0.316 0.000 1.029 71 R CA -1.101 54.767 56.100 -0.386 0.000 0.888 71 R CB 0.846 30.628 30.300 -0.863 0.000 1.251 71 R HN 0.182 nan 8.270 nan 0.000 0.464 72 V N 2.764 122.496 119.914 -0.304 0.000 2.470 72 V HA -0.027 4.994 4.120 1.502 0.000 0.276 72 V C 1.419 177.354 176.094 -0.264 0.000 1.040 72 V CA 0.086 62.248 62.300 -0.229 0.000 1.008 72 V CB 0.998 32.703 31.823 -0.196 0.000 0.990 72 V HN 0.874 nan 8.190 nan 0.000 0.477 73 Q N 5.358 125.039 119.800 -0.198 0.000 1.956 73 Q HA -0.077 5.165 4.340 1.502 0.000 0.208 73 Q C 1.348 177.245 176.000 -0.172 0.000 0.998 73 Q CA 1.939 57.635 55.803 -0.178 0.000 0.855 73 Q CB -0.825 27.844 28.738 -0.115 0.000 0.928 73 Q HN 0.893 nan 8.270 nan 0.000 0.418 74 G N -0.396 108.322 108.800 -0.138 0.000 2.636 74 G HA2 0.205 5.066 3.960 1.502 0.000 0.246 74 G HA3 0.205 5.066 3.960 1.502 0.000 0.246 74 G C -0.420 174.392 174.900 -0.148 0.000 1.216 74 G CA -0.344 44.683 45.100 -0.123 0.000 0.854 74 G HN 0.259 nan 8.290 nan 0.000 0.572 75 K N 0.140 120.463 120.400 -0.128 0.000 2.500 75 K HA 0.202 5.423 4.320 1.502 0.000 0.206 75 K C 0.351 176.869 176.600 -0.136 0.000 1.034 75 K CA -0.063 56.143 56.287 -0.136 0.000 1.179 75 K CB 0.472 32.907 32.500 -0.108 0.000 0.884 75 K HN 0.494 nan 8.250 nan 0.000 0.493 76 E N 0.778 120.896 120.200 -0.137 0.000 2.418 76 E HA -0.006 5.245 4.350 1.502 0.000 0.261 76 E C 0.855 177.319 176.600 -0.226 0.000 1.070 76 E CA 0.156 56.469 56.400 -0.145 0.000 0.931 76 E CB 0.591 30.221 29.700 -0.117 0.000 0.954 76 E HN -0.116 nan 8.360 nan 0.000 0.439 77 K N 1.366 121.591 120.400 -0.293 0.000 2.155 77 K HA -0.070 5.151 4.320 1.502 0.000 0.203 77 K C 0.120 176.345 176.600 -0.624 0.000 1.052 77 K CA 0.983 56.916 56.287 -0.590 0.000 0.948 77 K CB -0.217 31.792 32.500 -0.819 0.000 0.728 77 K HN 0.577 nan 8.250 nan 0.000 0.448 78 Q N -2.525 117.090 119.800 -0.309 0.000 2.482 78 Q HA 0.336 5.577 4.340 1.502 0.000 0.286 78 Q C -0.206 175.730 176.000 -0.106 0.000 1.007 78 Q CA -0.664 55.034 55.803 -0.175 0.000 0.801 78 Q CB 1.169 29.905 28.738 -0.002 0.000 1.455 78 Q HN -0.060 nan 8.270 nan 0.000 0.398 79 C N 0.052 119.303 119.300 -0.081 0.000 3.183 79 C HA 0.400 5.761 4.460 1.502 0.000 0.285 79 C C 0.354 175.315 174.990 -0.049 0.000 1.313 79 C CA 0.265 59.245 59.018 -0.064 0.000 1.711 79 C CB -0.319 27.384 27.740 -0.063 0.000 2.135 79 C HN 0.740 nan 8.230 nan 0.000 0.651 80 S N 0.540 116.209 115.700 -0.051 0.000 2.409 80 S HA 0.252 5.623 4.470 1.502 0.000 0.308 80 S C 0.088 174.640 174.600 -0.081 0.000 1.080 80 S CA 0.035 58.201 58.200 -0.057 0.000 1.081 80 S CB 0.906 64.070 63.200 -0.060 0.000 1.009 80 S HN 0.297 nan 8.310 nan 0.000 0.502 81 S N 2.779 118.446 115.700 -0.056 0.000 3.697 81 S HA 0.260 5.631 4.470 1.502 0.000 0.207 81 S C -0.223 174.350 174.600 -0.044 0.000 1.459 81 S CA -0.419 57.751 58.200 -0.050 0.000 1.122 81 S CB -0.992 62.197 63.200 -0.018 0.000 1.311 81 S HN 0.882 nan 8.310 nan 0.000 0.487 82 E N 0.860 120.998 120.200 -0.103 0.000 3.127 82 E HA 0.134 5.385 4.350 1.502 0.000 0.338 82 E C -1.442 175.116 176.600 -0.070 0.000 1.049 82 E CA -0.666 55.711 56.400 -0.040 0.000 0.864 82 E CB 0.472 30.185 29.700 0.021 0.000 1.247 82 E HN 0.478 nan 8.360 nan 0.000 0.452 83 W N 1.832 123.152 121.300 0.032 0.000 2.086 83 W HA 0.131 5.695 4.660 1.506 0.000 0.355 83 W C 1.934 178.465 176.519 0.020 0.000 1.313 83 W CA 0.489 57.850 57.345 0.026 0.000 1.358 83 W CB 0.695 30.169 29.460 0.023 0.000 1.166 83 W HN 0.643 nan 8.180 nan 0.000 0.630 84 S N -0.651 115.232 115.700 0.305 0.000 2.481 84 S HA -0.220 5.151 4.470 1.502 0.000 0.231 84 S C 1.014 175.696 174.600 0.137 0.000 0.996 84 S CA 1.364 59.664 58.200 0.167 0.000 0.942 84 S CB -0.562 62.719 63.200 0.134 0.000 0.768 84 S HN 0.613 nan 8.310 nan 0.000 0.520 85 D N 0.202 120.698 120.400 0.160 0.000 2.349 85 D HA 0.290 5.831 4.640 1.502 0.000 0.224 85 D C 1.479 177.835 176.300 0.093 0.000 1.029 85 D CA 0.677 54.730 54.000 0.089 0.000 0.879 85 D CB -0.538 40.283 40.800 0.035 0.000 0.906 85 D HN 0.540 nan 8.370 nan 0.000 0.528 86 G N -0.039 108.841 108.800 0.133 0.000 2.258 86 G HA2 -0.289 4.572 3.960 1.502 0.000 0.233 86 G HA3 -0.289 4.572 3.960 1.502 0.000 0.233 86 G C 0.521 175.501 174.900 0.133 0.000 1.006 86 G CA 0.249 45.414 45.100 0.109 0.000 0.620 86 G HN 0.853 nan 8.290 nan 0.000 0.511 87 S N 0.776 116.582 115.700 0.176 0.000 2.584 87 S HA 0.621 5.993 4.470 1.502 0.000 0.270 87 S C 0.824 175.597 174.600 0.288 0.000 1.346 87 S CA 0.681 59.001 58.200 0.200 0.000 1.018 87 S CB 1.498 64.799 63.200 0.168 0.000 0.899 87 S HN 1.914 nan 8.310 nan 0.000 0.542 88 S N 0.572 116.405 115.700 0.221 0.000 2.655 88 S HA 0.511 5.882 4.470 1.502 0.000 0.265 88 S C -0.281 174.477 174.600 0.263 0.000 1.240 88 S CA -0.939 57.367 58.200 0.178 0.000 0.986 88 S CB 0.473 63.740 63.200 0.112 0.000 0.985 88 S HN 0.757 nan 8.310 nan 0.000 0.562 89 V N 2.338 122.331 119.914 0.132 0.000 2.294 89 V HA 0.398 5.419 4.120 1.502 0.000 0.272 89 V C 0.686 176.878 176.094 0.163 0.000 1.027 89 V CA -0.039 62.356 62.300 0.158 0.000 0.823 89 V CB 0.279 32.060 31.823 -0.070 0.000 1.030 89 V HN 1.066 nan 8.190 nan 0.000 0.457 90 S N 3.190 119.031 115.700 0.235 0.000 2.730 90 S HA 0.314 5.685 4.470 1.502 0.000 0.244 90 S C -0.385 174.364 174.600 0.249 0.000 1.022 90 S CA -0.305 58.006 58.200 0.186 0.000 1.014 90 S CB 0.055 63.348 63.200 0.154 0.000 0.963 90 S HN 0.674 nan 8.310 nan 0.000 0.540 91 Y N 1.201 121.597 120.300 0.159 0.000 2.401 91 Y HA 0.633 6.086 4.550 1.505 0.000 0.330 91 Y C -1.374 174.631 175.900 0.174 0.000 1.071 91 Y CA -0.691 57.495 58.100 0.143 0.000 1.049 91 Y CB 1.223 39.759 38.460 0.126 0.000 1.239 91 Y HN 0.222 nan 8.280 nan 0.000 0.437 92 E N 3.475 123.266 120.200 -0.681 0.000 2.408 92 E HA 0.307 5.559 4.350 1.502 0.000 0.275 92 E C -1.565 174.664 176.600 -0.618 0.000 0.935 92 E CA -1.120 54.984 56.400 -0.494 0.000 0.775 92 E CB 2.172 31.875 29.700 0.006 0.000 1.277 92 E HN 0.479 nan 8.360 nan 0.000 0.455 93 N N 1.469 119.922 118.700 -0.412 0.000 2.636 93 N HA 0.144 5.785 4.740 1.502 0.000 0.287 93 N C -1.944 173.501 175.510 -0.108 0.000 1.817 93 N CA -0.354 52.567 53.050 -0.215 0.000 0.842 93 N CB 0.281 38.672 38.487 -0.160 0.000 1.353 93 N HN 0.374 nan 8.380 nan 0.000 0.500 94 W N 0.952 122.187 121.300 -0.109 0.000 2.158 94 W HA 0.350 5.917 4.660 1.511 0.000 0.339 94 W C 0.903 177.373 176.519 -0.082 0.000 1.294 94 W CA -0.187 57.108 57.345 -0.084 0.000 1.231 94 W CB 0.534 29.939 29.460 -0.092 0.000 1.143 94 W HN 0.062 nan 8.180 nan 0.000 0.571 95 I N 3.603 124.292 120.570 0.198 0.000 2.441 95 I HA -0.059 5.012 4.170 1.502 0.000 0.287 95 I C 1.400 177.538 176.117 0.034 0.000 1.049 95 I CA -0.317 61.025 61.300 0.069 0.000 1.381 95 I CB 1.316 39.336 38.000 0.033 0.000 1.409 95 I HN 0.531 nan 8.210 nan 0.000 0.523 96 E N 4.728 124.871 120.200 -0.095 0.000 2.070 96 E HA -0.259 4.992 4.350 1.502 0.000 0.197 96 E C 2.060 178.269 176.600 -0.651 0.000 1.004 96 E CA 1.722 57.954 56.400 -0.281 0.000 0.805 96 E CB -0.216 29.321 29.700 -0.271 0.000 0.744 96 E HN 0.820 nan 8.360 nan 0.000 0.451 97 A N 1.338 123.699 122.820 -0.765 0.000 2.186 97 A HA -0.164 5.058 4.320 1.502 0.000 0.219 97 A C 1.806 179.257 177.584 -0.223 0.000 1.159 97 A CA 1.106 52.691 52.037 -0.754 0.000 0.680 97 A CB -0.185 18.614 19.000 -0.335 0.000 0.787 97 A HN 0.045 nan 8.150 nan 0.000 0.467 98 E N -0.183 119.968 120.200 -0.081 0.000 2.442 98 E HA 0.023 5.274 4.350 1.502 0.000 0.195 98 E C 0.397 177.054 176.600 0.095 0.000 1.030 98 E CA 0.276 56.743 56.400 0.112 0.000 0.869 98 E CB 0.020 29.876 29.700 0.261 0.000 0.857 98 E HN 0.381 nan 8.360 nan 0.000 0.505 99 S N 1.400 117.018 115.700 -0.137 0.000 2.409 99 S HA 0.183 5.554 4.470 1.502 0.000 0.308 99 S C -0.240 174.273 174.600 -0.146 0.000 1.080 99 S CA -0.510 57.428 58.200 -0.438 0.000 1.081 99 S CB -0.166 62.615 63.200 -0.699 0.000 1.009 99 S HN -0.105 nan 8.310 nan 0.000 0.502 100 K N 3.712 124.057 120.400 -0.091 0.000 2.291 100 K HA 0.187 5.408 4.320 1.502 0.000 0.242 100 K C 0.810 177.379 176.600 -0.051 0.000 1.098 100 K CA -0.286 56.000 56.287 -0.003 0.000 1.036 100 K CB 0.324 32.837 32.500 0.022 0.000 1.655 100 K HN 0.617 nan 8.250 nan 0.000 0.432 101 T N -2.629 111.874 114.554 -0.085 0.000 3.186 101 T HA 0.185 5.436 4.350 1.502 0.000 0.257 101 T C 0.622 175.210 174.700 -0.187 0.000 1.029 101 T CA -0.428 61.586 62.100 -0.142 0.000 0.916 101 T CB -0.264 68.489 68.868 -0.193 0.000 1.041 101 T HN 0.285 nan 8.240 nan 0.000 0.562 102 c N 0.633 119.161 118.600 -0.120 0.000 2.822 102 c HA 0.842 6.313 4.570 1.502 0.000 0.341 102 c C -0.504 173.614 174.090 0.047 0.000 1.301 102 c CA -1.025 55.224 56.329 -0.134 0.000 1.706 102 c CB 1.441 43.881 42.510 -0.118 0.000 2.178 102 c HN 0.580 nan 8.230 nan 0.000 0.481 103 L N 0.946 122.253 121.223 0.141 0.000 2.388 103 L HA 0.808 6.050 4.340 1.502 0.000 0.264 103 L C 0.119 177.151 176.870 0.269 0.000 0.998 103 L CA -0.039 54.891 54.840 0.151 0.000 0.817 103 L CB 2.012 44.104 42.059 0.055 0.000 1.338 103 L HN 0.867 nan 8.230 nan 0.000 0.414 104 G N 1.555 110.457 108.800 0.168 0.000 2.690 104 G HA2 0.700 5.562 3.960 1.502 0.000 0.291 104 G HA3 0.700 5.562 3.960 1.502 0.000 0.291 104 G C -1.499 173.561 174.900 0.266 0.000 1.403 104 G CA -0.704 44.515 45.100 0.199 0.000 0.864 104 G HN 0.346 nan 8.290 nan 0.000 0.480 105 L N 0.334 121.760 121.223 0.339 0.000 2.379 105 L HA 0.661 5.903 4.340 1.502 0.000 0.269 105 L C 0.295 177.460 176.870 0.493 0.000 1.084 105 L CA -0.751 54.346 54.840 0.429 0.000 0.802 105 L CB 1.703 44.046 42.059 0.474 0.000 1.175 105 L HN 0.774 nan 8.230 nan 0.000 0.448 106 E N 2.028 122.398 120.200 0.284 0.000 2.314 106 E HA 0.213 5.464 4.350 1.502 0.000 0.272 106 E C -0.278 175.889 176.600 -0.720 0.000 0.884 106 E CA -0.816 55.568 56.400 -0.026 0.000 0.753 106 E CB 2.168 31.936 29.700 0.113 0.000 1.213 106 E HN 0.553 nan 8.360 nan 0.000 0.432 107 K N 1.896 121.654 120.400 -1.070 0.000 2.063 107 K HA -0.221 5.000 4.320 1.502 0.000 0.208 107 K C 1.026 177.278 176.600 -0.579 0.000 1.048 107 K CA 2.109 57.658 56.287 -1.230 0.000 0.928 107 K CB 0.096 32.248 32.500 -0.580 0.000 0.713 107 K HN 0.466 nan 8.250 nan 0.000 0.442 108 E N -0.189 119.805 120.200 -0.343 0.000 2.209 108 E HA -0.127 5.124 4.350 1.502 0.000 0.196 108 E C 1.202 177.709 176.600 -0.154 0.000 0.993 108 E CA 1.718 58.004 56.400 -0.190 0.000 0.819 108 E CB -0.078 29.552 29.700 -0.117 0.000 0.745 108 E HN 0.506 nan 8.360 nan 0.000 0.477 109 T N -3.578 110.874 114.554 -0.169 0.000 3.269 109 T HA 0.460 5.712 4.350 1.502 0.000 0.269 109 T C 1.173 175.808 174.700 -0.107 0.000 0.993 109 T CA -0.056 61.985 62.100 -0.097 0.000 0.909 109 T CB 0.331 69.181 68.868 -0.031 0.000 1.115 109 T HN 0.196 nan 8.240 nan 0.000 0.543 110 G N 1.606 110.288 108.800 -0.196 0.000 2.203 110 G HA2 -0.322 4.540 3.960 1.502 0.000 0.263 110 G HA3 -0.322 4.540 3.960 1.502 0.000 0.263 110 G C 0.381 175.294 174.900 0.022 0.000 1.012 110 G CA -0.101 44.925 45.100 -0.124 0.000 0.749 110 G HN 0.676 nan 8.290 nan 0.000 0.512 111 F N -2.894 117.074 119.950 0.031 0.000 3.084 111 F HA -0.227 5.189 4.527 1.482 0.000 0.286 111 F C 1.725 177.570 175.800 0.073 0.000 0.855 111 F CA 1.709 59.741 58.000 0.054 0.000 1.091 111 F CB -1.534 37.472 39.000 0.011 0.000 1.177 111 F HN 0.474 nan 8.300 nan 0.000 0.542 112 R N 0.182 120.790 120.500 0.181 0.000 2.373 112 R HA 0.235 5.476 4.340 1.502 0.000 0.221 112 R C 0.217 176.574 176.300 0.095 0.000 0.893 112 R CA 0.612 56.791 56.100 0.130 0.000 1.049 112 R CB 0.472 30.805 30.300 0.055 0.000 1.119 112 R HN -0.134 nan 8.270 nan 0.000 0.535 113 K N 0.032 120.500 120.400 0.113 0.000 2.259 113 K HA 0.257 5.478 4.320 1.502 0.000 0.249 113 K C -1.108 175.662 176.600 0.283 0.000 0.942 113 K CA -0.652 55.664 56.287 0.049 0.000 0.816 113 K CB 0.989 33.493 32.500 0.005 0.000 1.155 113 K HN -0.017 nan 8.250 nan 0.000 0.428 114 W N 2.084 123.432 121.300 0.080 0.000 2.387 114 W HA 0.277 5.875 4.660 1.563 0.000 0.310 114 W C 0.004 176.558 176.519 0.058 0.000 1.181 114 W CA -0.973 56.424 57.345 0.087 0.000 1.333 114 W CB -0.154 29.357 29.460 0.085 0.000 1.286 114 W HN -0.015 nan 8.180 nan 0.000 0.455 115 V N 4.486 124.552 119.914 0.253 0.000 2.472 115 V HA 0.161 5.182 4.120 1.502 0.000 0.290 115 V C 0.201 176.310 176.094 0.026 0.000 1.037 115 V CA -1.022 61.343 62.300 0.108 0.000 0.908 115 V CB 1.103 32.964 31.823 0.064 0.000 0.985 115 V HN 0.311 nan 8.190 nan 0.000 0.454 116 N N 4.949 123.664 118.700 0.025 0.000 2.452 116 N HA 0.499 6.140 4.740 1.502 0.000 0.266 116 N C -0.447 175.025 175.510 -0.063 0.000 1.175 116 N CA 0.020 53.074 53.050 0.006 0.000 0.945 116 N CB 0.366 38.867 38.487 0.024 0.000 1.063 116 N HN 0.720 nan 8.380 nan 0.000 0.472 117 I N -1.904 118.637 120.570 -0.048 0.000 3.095 117 I HA 0.454 5.525 4.170 1.502 0.000 0.310 117 I C -1.045 175.156 176.117 0.139 0.000 1.196 117 I CA -1.393 59.876 61.300 -0.051 0.000 0.985 117 I CB 1.373 39.188 38.000 -0.309 0.000 1.250 117 I HN 0.257 nan 8.210 nan 0.000 0.446 118 Y N 3.104 123.434 120.300 0.050 0.000 2.544 118 Y HA 0.180 5.641 4.550 1.518 0.000 0.330 118 Y C 0.921 176.963 175.900 0.237 0.000 1.136 118 Y CA -0.792 57.360 58.100 0.087 0.000 1.417 118 Y CB 0.927 39.437 38.460 0.083 0.000 1.229 118 Y HN 0.777 nan 8.280 nan 0.000 0.532 119 c N 3.869 122.365 118.600 -0.172 0.000 2.422 119 c HA -0.076 5.395 4.570 1.502 0.000 0.286 119 c C 2.404 176.232 174.090 -0.437 0.000 1.412 119 c CA 1.399 57.556 56.329 -0.286 0.000 1.786 119 c CB -1.570 40.708 42.510 -0.387 0.000 1.835 119 c HN 1.096 nan 8.230 nan 0.000 0.533 120 G N -0.470 107.548 108.800 -1.303 0.000 2.985 120 G HA2 0.085 4.946 3.960 1.502 0.000 0.209 120 G HA3 0.085 4.946 3.960 1.502 0.000 0.209 120 G C 0.641 175.392 174.900 -0.248 0.000 1.165 120 G CA -0.118 44.408 45.100 -0.957 0.000 0.776 120 G HN 0.615 nan 8.290 nan 0.000 0.541 121 Q N -0.328 119.491 119.800 0.031 0.000 2.500 121 Q HA 0.394 5.635 4.340 1.502 0.000 0.215 121 Q C -0.705 175.501 176.000 0.343 0.000 1.062 121 Q CA 0.129 56.083 55.803 0.251 0.000 0.996 121 Q CB 0.444 29.320 28.738 0.229 0.000 1.239 121 Q HN 0.145 nan 8.270 nan 0.000 0.578 122 Q N 1.244 121.197 119.800 0.256 0.000 2.357 122 Q HA 0.405 5.647 4.340 1.502 0.000 0.266 122 Q C -1.159 175.011 176.000 0.284 0.000 1.021 122 Q CA -0.292 55.699 55.803 0.313 0.000 0.784 122 Q CB 1.252 30.135 28.738 0.241 0.000 1.243 122 Q HN 0.347 nan 8.270 nan 0.000 0.465 123 N N 2.104 120.936 118.700 0.221 0.000 2.321 123 N HA 0.536 6.177 4.740 1.502 0.000 0.290 123 N C -2.725 172.825 175.510 0.067 0.000 1.212 123 N CA -1.706 51.318 53.050 -0.043 0.000 0.767 123 N CB 1.982 40.004 38.487 -0.775 0.000 1.494 123 N HN 0.239 nan 8.380 nan 0.000 0.479 124 P HA 0.392 nan 4.420 nan 0.000 0.277 124 P C -1.001 176.351 177.300 0.086 0.000 1.276 124 P CA -0.003 62.994 63.100 -0.171 0.000 0.788 124 P CB 0.636 32.123 31.700 -0.354 0.000 1.114 125 F N -3.809 116.141 119.950 0.000 0.000 3.052 125 F HA 0.650 6.055 4.527 1.463 0.000 0.323 125 F C -1.852 174.011 175.800 0.105 0.000 1.178 125 F CA -1.281 56.780 58.000 0.102 0.000 0.892 125 F CB 0.349 39.476 39.000 0.211 0.000 1.416 125 F HN 0.005 nan 8.300 nan 0.000 0.488 126 V N 0.800 120.926 119.914 0.354 0.000 2.638 126 V HA 0.541 5.562 4.120 1.502 0.000 0.306 126 V C -0.765 175.566 176.094 0.396 0.000 1.052 126 V CA -0.765 61.690 62.300 0.259 0.000 0.885 126 V CB 1.543 33.466 31.823 0.167 0.000 0.999 126 V HN 1.078 nan 8.190 nan 0.000 0.424 127 c N 3.354 122.187 118.600 0.388 0.000 2.365 127 c HA 0.772 6.243 4.570 1.502 0.000 0.349 127 c C 0.110 174.381 174.090 0.302 0.000 1.191 127 c CA -0.448 56.090 56.329 0.347 0.000 2.114 127 c CB 1.093 43.838 42.510 0.392 0.000 2.367 127 c HN 0.986 nan 8.230 nan 0.000 0.530 128 E N 0.543 120.898 120.200 0.259 0.000 2.314 128 E HA 0.710 5.961 4.350 1.502 0.000 0.272 128 E C -1.137 175.511 176.600 0.080 0.000 0.884 128 E CA -0.280 56.179 56.400 0.098 0.000 0.753 128 E CB 1.995 31.663 29.700 -0.053 0.000 1.213 128 E HN 0.907 nan 8.360 nan 0.000 0.432 129 A N 0.000 122.791 122.820 -0.048 0.000 2.254 129 A HA 0.000 5.221 4.320 1.502 0.000 0.244 129 A CA 0.000 51.942 52.037 -0.159 0.000 0.836 129 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486