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 3gor_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXSRAKKW VQYFLSHRHV TXELIHKIDE AHYDYKPTPT SXTAKQLATH DATA SEQUENCE XLFSFYNFAN TAKHGDPSLF RQKIEEPETN LAKLAETYTE KTRQLIESXS DATA SEQUENCE DDDFDRTLDL TAIFGTQXST AQFLQLAXDH EIHHKGQLFV YVRGXGHTDL DATA SEQUENCE PLFVKRG 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.625 174.600 0.042 0.000 1.055 -2 S CA 0.000 58.220 58.200 0.034 0.000 1.107 -2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 -1 N N 1.111 119.839 118.700 0.047 0.000 3.535 -1 N HA -0.037 4.703 4.740 -0.000 0.000 0.261 -1 N C -0.292 175.242 175.510 0.041 0.000 1.045 -1 N CA 0.728 53.813 53.050 0.058 0.000 0.674 -1 N CB -1.477 37.055 38.487 0.074 0.000 1.194 -1 N HN 0.583 nan 8.380 nan 0.000 0.596 3 R N 1.797 122.287 120.500 -0.017 0.000 2.070 3 R HA -0.054 4.286 4.340 -0.000 0.000 0.233 3 R C 2.527 178.781 176.300 -0.076 0.000 1.137 3 R CA 1.614 57.617 56.100 -0.162 0.000 0.945 3 R CB -0.532 29.538 30.300 -0.383 0.000 0.845 3 R HN 0.553 nan 8.270 nan 0.000 0.430 4 A N 1.675 124.571 122.820 0.127 0.000 1.884 4 A HA -0.266 4.053 4.320 -0.000 0.000 0.219 4 A C 2.122 179.859 177.584 0.255 0.000 1.197 4 A CA 1.878 54.132 52.037 0.362 0.000 0.637 4 A CB -0.497 18.728 19.000 0.375 0.000 0.827 4 A HN 0.249 nan 8.150 nan 0.000 0.450 5 K N -0.589 119.903 120.400 0.154 0.000 2.147 5 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 5 K C 2.117 178.776 176.600 0.098 0.000 1.049 5 K CA 1.617 57.975 56.287 0.119 0.000 0.936 5 K CB -0.118 32.428 32.500 0.076 0.000 0.722 5 K HN 0.506 nan 8.250 nan 0.000 0.446 6 K N -0.765 119.658 120.400 0.038 0.000 2.025 6 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 6 K C 1.854 178.459 176.600 0.009 0.000 1.049 6 K CA 1.627 57.884 56.287 -0.050 0.000 0.933 6 K CB -0.162 32.218 32.500 -0.198 0.000 0.714 6 K HN 0.219 nan 8.250 nan 0.000 0.438 7 W N 0.674 121.997 121.300 0.038 0.000 2.358 7 W HA -0.192 4.468 4.660 -0.000 0.000 0.303 7 W C 2.055 178.717 176.519 0.239 0.000 1.208 7 W CA 0.603 58.047 57.345 0.166 0.000 1.274 7 W CB -0.426 29.117 29.460 0.139 0.000 1.138 7 W HN -0.171 nan 8.180 nan 0.000 0.515 8 V N 0.167 120.324 119.914 0.405 0.000 2.343 8 V HA -0.361 3.759 4.120 -0.000 0.000 0.247 8 V C 2.245 178.505 176.094 0.276 0.000 1.051 8 V CA 2.348 64.846 62.300 0.330 0.000 1.036 8 V CB -0.984 30.977 31.823 0.231 0.000 0.654 8 V HN 0.317 nan 8.190 nan 0.000 0.451 9 Q N -0.973 118.945 119.800 0.197 0.000 2.119 9 Q HA -0.264 4.076 4.340 -0.000 0.000 0.201 9 Q C 2.288 178.383 176.000 0.157 0.000 0.972 9 Q CA 2.033 57.910 55.803 0.123 0.000 0.847 9 Q CB -0.344 28.438 28.738 0.075 0.000 0.903 9 Q HN 0.693 nan 8.270 nan 0.000 0.433 10 Y N 0.618 120.958 120.300 0.067 0.000 2.145 10 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 10 Y C 1.826 177.845 175.900 0.199 0.000 1.145 10 Y CA 1.439 59.588 58.100 0.082 0.000 1.148 10 Y CB -0.875 37.598 38.460 0.022 0.000 0.981 10 Y HN 0.306 nan 8.280 nan 0.000 0.507 11 F N 0.409 120.386 119.950 0.046 0.000 2.069 11 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 11 F C 2.000 177.689 175.800 -0.185 0.000 1.113 11 F CA 2.006 59.942 58.000 -0.107 0.000 1.214 11 F CB -0.832 38.130 39.000 -0.064 0.000 0.978 11 F HN 0.048 nan 8.300 nan 0.000 0.474 12 L N 0.224 121.228 121.223 -0.364 0.000 2.201 12 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 12 L C 2.677 179.210 176.870 -0.562 0.000 1.105 12 L CA 1.271 55.688 54.840 -0.706 0.000 0.775 12 L CB -0.984 40.743 42.059 -0.554 0.000 0.913 12 L HN 0.370 nan 8.230 nan 0.000 0.440 13 S N -1.742 113.783 115.700 -0.291 0.000 2.419 13 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 13 S C 1.797 176.152 174.600 -0.408 0.000 1.016 13 S CA 0.823 58.864 58.200 -0.266 0.000 0.974 13 S CB -0.400 62.677 63.200 -0.206 0.000 0.786 13 S HN 0.488 nan 8.310 nan 0.000 0.492 14 H N 0.789 119.684 119.070 -0.292 0.000 2.379 14 H HA 0.281 4.837 4.556 -0.000 0.000 0.308 14 H C 2.446 177.597 175.328 -0.297 0.000 1.047 14 H CA 1.210 57.109 56.048 -0.249 0.000 1.371 14 H CB -0.285 29.339 29.762 -0.230 0.000 1.449 14 H HN 0.356 nan 8.280 nan 0.000 0.564 15 R N 1.171 121.406 120.500 -0.440 0.000 2.127 15 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 15 R C 1.910 178.048 176.300 -0.269 0.000 1.134 15 R CA 1.393 57.178 56.100 -0.524 0.000 0.975 15 R CB -0.686 28.925 30.300 -1.149 0.000 0.865 15 R HN 0.341 nan 8.270 nan 0.000 0.447 16 H N -0.708 118.214 119.070 -0.248 0.000 2.387 16 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 16 H C 1.970 177.236 175.328 -0.103 0.000 1.090 16 H CA 1.753 57.712 56.048 -0.148 0.000 1.332 16 H CB -0.310 29.376 29.762 -0.127 0.000 1.386 16 H HN 0.074 nan 8.280 nan 0.000 0.516 17 V N 0.640 120.572 119.914 0.030 0.000 2.358 17 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 17 V C 1.384 177.457 176.094 -0.035 0.000 1.047 17 V CA 1.333 63.644 62.300 0.017 0.000 1.035 17 V CB -0.622 31.245 31.823 0.073 0.000 0.658 17 V HN 0.347 nan 8.190 nan 0.000 0.452 21 L N 1.505 122.631 121.223 -0.161 0.000 2.046 21 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 21 L C 2.435 179.175 176.870 -0.217 0.000 1.077 21 L CA 1.296 55.982 54.840 -0.257 0.000 0.747 21 L CB -0.303 41.532 42.059 -0.373 0.000 0.896 21 L HN 0.265 nan 8.230 nan 0.000 0.432 22 I N -0.766 119.675 120.570 -0.214 0.000 2.264 22 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 22 I C 2.299 178.286 176.117 -0.217 0.000 1.111 22 I CA 1.402 62.556 61.300 -0.242 0.000 1.382 22 I CB -0.351 37.464 38.000 -0.308 0.000 1.060 22 I HN 0.303 nan 8.210 nan 0.000 0.418 23 H N 0.496 119.510 119.070 -0.093 0.000 2.491 23 H HA -0.082 4.474 4.556 -0.000 0.000 0.290 23 H C 1.756 177.028 175.328 -0.094 0.000 1.050 23 H CA 0.923 56.931 56.048 -0.067 0.000 1.309 23 H CB 0.077 29.801 29.762 -0.064 0.000 1.392 23 H HN 0.214 nan 8.280 nan 0.000 0.554 24 K N 0.554 120.898 120.400 -0.093 0.000 2.525 24 K HA 0.075 4.395 4.320 -0.000 0.000 0.192 24 K C -0.200 176.263 176.600 -0.229 0.000 1.029 24 K CA 0.357 56.466 56.287 -0.297 0.000 1.029 24 K CB 0.501 32.624 32.500 -0.628 0.000 0.814 24 K HN 0.296 nan 8.250 nan 0.000 0.503 25 I N 3.539 124.077 120.570 -0.053 0.000 2.307 25 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 25 I C -0.011 176.241 176.117 0.225 0.000 1.054 25 I CA -0.804 60.557 61.300 0.101 0.000 1.218 25 I CB 0.486 38.543 38.000 0.096 0.000 1.398 25 I HN 0.097 nan 8.210 nan 0.000 0.475 26 D N 6.099 126.637 120.400 0.229 0.000 2.354 26 D HA 0.060 4.700 4.640 -0.000 0.000 0.247 26 D C 0.726 176.987 176.300 -0.064 0.000 1.138 26 D CA -0.504 53.559 54.000 0.105 0.000 0.958 26 D CB 1.345 42.191 40.800 0.078 0.000 1.144 26 D HN 0.379 nan 8.370 nan 0.000 0.458 27 E N 0.531 120.479 120.200 -0.420 0.000 2.187 27 E HA -0.229 4.120 4.350 -0.000 0.000 0.199 27 E C 1.863 178.191 176.600 -0.453 0.000 1.004 27 E CA 1.503 57.340 56.400 -0.939 0.000 0.813 27 E CB -0.289 29.030 29.700 -0.635 0.000 0.736 27 E HN 0.669 nan 8.360 nan 0.000 0.468 28 A N 0.383 123.046 122.820 -0.262 0.000 2.067 28 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 28 A C 1.349 178.787 177.584 -0.243 0.000 1.158 28 A CA 1.297 53.178 52.037 -0.260 0.000 0.661 28 A CB -0.493 18.306 19.000 -0.335 0.000 0.801 28 A HN 0.287 nan 8.150 nan 0.000 0.452 29 H N -3.384 115.735 119.070 0.083 0.000 2.594 29 H HA 0.192 4.748 4.556 -0.000 0.000 0.279 29 H C 1.027 176.541 175.328 0.310 0.000 1.042 29 H CA -0.289 55.869 56.048 0.182 0.000 1.177 29 H CB 0.206 30.043 29.762 0.124 0.000 1.524 29 H HN 0.423 nan 8.280 nan 0.000 0.537 30 Y N 1.591 121.983 120.300 0.155 0.000 2.193 30 Y HA -0.220 4.329 4.550 -0.000 0.000 0.285 30 Y C 1.592 177.574 175.900 0.137 0.000 1.166 30 Y CA 1.607 59.776 58.100 0.114 0.000 1.181 30 Y CB -0.308 38.186 38.460 0.056 0.000 0.976 30 Y HN 0.498 nan 8.280 nan 0.000 0.520 31 D N -2.430 118.152 120.400 0.304 0.000 2.388 31 D HA -0.046 4.594 4.640 -0.000 0.000 0.221 31 D C 0.103 176.527 176.300 0.206 0.000 1.133 31 D CA -0.475 53.647 54.000 0.203 0.000 0.831 31 D CB -1.434 39.447 40.800 0.134 0.000 0.962 31 D HN 0.255 nan 8.370 nan 0.000 0.502 32 Y N 2.307 122.707 120.300 0.167 0.000 2.597 32 Y HA 0.180 4.730 4.550 -0.000 0.000 0.336 32 Y C -0.101 175.822 175.900 0.039 0.000 1.216 32 Y CA 0.185 58.356 58.100 0.120 0.000 1.463 32 Y CB 0.535 39.094 38.460 0.165 0.000 1.303 32 Y HN -0.220 nan 8.280 nan 0.000 0.576 33 K N 6.939 126.825 120.400 -0.858 0.000 2.535 33 K HA 0.230 4.550 4.320 -0.000 0.000 0.250 33 K C -2.484 173.499 176.600 -1.028 0.000 0.948 33 K CA -1.763 54.087 56.287 -0.728 0.000 0.796 33 K CB 2.081 34.392 32.500 -0.315 0.000 1.216 33 K HN 0.327 nan 8.250 nan 0.000 0.432 34 P HA -0.156 nan 4.420 nan 0.000 0.218 34 P C 0.428 177.544 177.300 -0.307 0.000 1.149 34 P CA 1.218 64.004 63.100 -0.523 0.000 0.817 34 P CB 0.263 31.733 31.700 -0.383 0.000 0.785 35 T N -6.291 108.110 114.554 -0.255 0.000 2.883 35 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 35 T C -2.503 172.121 174.700 -0.127 0.000 1.117 35 T CA -2.223 59.792 62.100 -0.142 0.000 1.006 35 T CB 1.743 70.567 68.868 -0.073 0.000 1.191 35 T HN -0.325 nan 8.240 nan 0.000 0.508 36 P HA 0.035 nan 4.420 nan 0.000 0.222 36 P C 1.237 178.511 177.300 -0.043 0.000 1.147 36 P CA 1.076 64.138 63.100 -0.065 0.000 0.790 36 P CB -0.068 31.606 31.700 -0.045 0.000 0.780 37 T N -5.782 108.754 114.554 -0.030 0.000 3.105 37 T HA 0.273 4.623 4.350 -0.000 0.000 0.253 37 T C 0.803 175.507 174.700 0.008 0.000 1.047 37 T CA -0.252 61.844 62.100 -0.007 0.000 0.944 37 T CB -0.394 68.476 68.868 0.003 0.000 1.016 37 T HN -0.168 nan 8.240 nan 0.000 0.544 41 A N 1.145 124.195 122.820 0.384 0.000 1.917 41 A HA -0.074 4.245 4.320 -0.000 0.000 0.219 41 A C 2.179 179.741 177.584 -0.037 0.000 1.182 41 A CA 2.389 54.566 52.037 0.235 0.000 0.633 41 A CB -0.932 18.272 19.000 0.341 0.000 0.819 41 A HN 0.964 nan 8.150 nan 0.000 0.448 42 K N -0.686 119.678 120.400 -0.060 0.000 2.097 42 K HA -0.186 4.133 4.320 -0.000 0.000 0.206 42 K C 2.258 178.740 176.600 -0.196 0.000 1.049 42 K CA 1.600 57.743 56.287 -0.239 0.000 0.933 42 K CB -0.186 32.151 32.500 -0.270 0.000 0.717 42 K HN 0.650 nan 8.250 nan 0.000 0.442 43 Q N 0.254 119.993 119.800 -0.103 0.000 2.084 43 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 43 Q C 2.095 178.014 176.000 -0.135 0.000 0.978 43 Q CA 1.288 57.032 55.803 -0.098 0.000 0.844 43 Q CB -0.113 28.600 28.738 -0.043 0.000 0.898 43 Q HN 0.229 nan 8.270 nan 0.000 0.426 44 L N 0.661 121.786 121.223 -0.164 0.000 1.994 44 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 44 L C 2.136 178.849 176.870 -0.262 0.000 1.071 44 L CA 2.254 56.943 54.840 -0.252 0.000 0.745 44 L CB -0.985 40.827 42.059 -0.412 0.000 0.892 44 L HN 0.130 nan 8.230 nan 0.000 0.431 45 A N -1.813 120.842 122.820 -0.276 0.000 1.933 45 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 45 A C 2.260 179.641 177.584 -0.339 0.000 1.175 45 A CA 2.223 54.088 52.037 -0.287 0.000 0.628 45 A CB -1.155 17.668 19.000 -0.294 0.000 0.814 45 A HN 0.523 nan 8.150 nan 0.000 0.444 46 T N -1.025 113.297 114.554 -0.386 0.000 2.777 46 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 46 T C 1.193 175.552 174.700 -0.569 0.000 1.040 46 T CA 1.353 63.077 62.100 -0.625 0.000 1.141 46 T CB -0.424 68.124 68.868 -0.533 0.000 0.868 46 T HN 0.783 nan 8.240 nan 0.000 0.444 50 F N 1.991 121.939 119.950 -0.003 0.000 2.113 50 F HA -0.115 4.411 4.527 -0.000 0.000 0.297 50 F C 2.953 178.868 175.800 0.192 0.000 1.103 50 F CA 1.657 59.688 58.000 0.051 0.000 1.248 50 F CB -1.212 37.753 39.000 -0.059 0.000 0.999 50 F HN 0.229 nan 8.300 nan 0.000 0.475 51 S N 0.176 116.063 115.700 0.311 0.000 2.359 51 S HA -0.277 4.193 4.470 -0.000 0.000 0.224 51 S C 2.103 176.990 174.600 0.479 0.000 1.035 51 S CA 1.181 59.547 58.200 0.276 0.000 1.018 51 S CB -1.492 61.846 63.200 0.229 0.000 0.876 51 S HN 0.207 nan 8.310 nan 0.000 0.448 52 F N 1.618 121.806 119.950 0.398 0.000 2.134 52 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 52 F C 2.323 178.332 175.800 0.350 0.000 1.097 52 F CA 0.933 59.166 58.000 0.389 0.000 1.264 52 F CB -1.018 38.162 39.000 0.300 0.000 1.001 52 F HN 0.303 nan 8.300 nan 0.000 0.479 53 Y N 1.196 121.823 120.300 0.544 0.000 2.151 53 Y HA -0.329 4.221 4.550 -0.000 0.000 0.284 53 Y C 2.247 178.323 175.900 0.293 0.000 1.166 53 Y CA 2.233 60.575 58.100 0.403 0.000 1.163 53 Y CB -0.771 37.974 38.460 0.474 0.000 0.974 53 Y HN 0.022 nan 8.280 nan 0.000 0.511 54 N N -0.229 118.609 118.700 0.230 0.000 2.142 54 N HA -0.170 4.569 4.740 -0.000 0.000 0.186 54 N C 1.709 177.296 175.510 0.128 0.000 1.023 54 N CA 1.587 54.645 53.050 0.014 0.000 0.852 54 N CB -0.855 37.510 38.487 -0.205 0.000 0.998 54 N HN 0.367 nan 8.380 nan 0.000 0.424 55 F N 1.472 121.521 119.950 0.165 0.000 2.069 55 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 55 F C 2.408 178.252 175.800 0.073 0.000 1.113 55 F CA 1.440 59.497 58.000 0.095 0.000 1.214 55 F CB -0.662 38.069 39.000 -0.448 0.000 0.978 55 F HN 0.029 nan 8.300 nan 0.000 0.474 56 A N -0.225 122.704 122.820 0.182 0.000 1.877 56 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 56 A C 2.030 179.584 177.584 -0.051 0.000 1.186 56 A CA 1.992 54.059 52.037 0.051 0.000 0.620 56 A CB -1.082 17.947 19.000 0.048 0.000 0.822 56 A HN 0.416 nan 8.150 nan 0.000 0.443 57 N N -0.338 118.264 118.700 -0.163 0.000 2.061 57 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 57 N C 1.723 177.248 175.510 0.024 0.000 1.030 57 N CA 2.397 55.347 53.050 -0.167 0.000 0.856 57 N CB -0.576 37.702 38.487 -0.348 0.000 1.023 57 N HN 0.426 nan 8.380 nan 0.000 0.424 58 T N -0.106 114.506 114.554 0.097 0.000 2.777 58 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 58 T C 1.824 176.539 174.700 0.025 0.000 1.040 58 T CA 1.342 63.508 62.100 0.110 0.000 1.141 58 T CB -0.558 68.442 68.868 0.220 0.000 0.868 58 T HN 0.415 nan 8.240 nan 0.000 0.444 59 A N 1.858 124.735 122.820 0.095 0.000 1.877 59 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 59 A C 2.285 179.760 177.584 -0.182 0.000 1.186 59 A CA 1.461 53.484 52.037 -0.022 0.000 0.620 59 A CB -0.493 18.529 19.000 0.036 0.000 0.822 59 A HN 0.246 nan 8.150 nan 0.000 0.443 60 K N -0.355 119.910 120.400 -0.225 0.000 2.032 60 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 60 K C 1.277 177.636 176.600 -0.402 0.000 1.048 60 K CA 2.070 58.130 56.287 -0.377 0.000 0.927 60 K CB -0.356 31.853 32.500 -0.485 0.000 0.712 60 K HN 0.743 nan 8.250 nan 0.000 0.441 61 H N -1.481 117.527 119.070 -0.103 0.000 2.529 61 H HA 0.192 4.748 4.556 -0.000 0.000 0.277 61 H C 0.821 176.091 175.328 -0.098 0.000 1.004 61 H CA 0.349 56.344 56.048 -0.088 0.000 1.167 61 H CB 0.398 30.119 29.762 -0.068 0.000 1.445 61 H HN 0.495 nan 8.280 nan 0.000 0.554 62 G N 1.555 110.322 108.800 -0.055 0.000 2.337 62 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.290 62 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.290 62 G C -0.295 174.555 174.900 -0.082 0.000 1.003 62 G CA 0.863 45.904 45.100 -0.099 0.000 0.825 62 G HN 0.481 nan 8.290 nan 0.000 0.509 63 D N -0.689 119.684 120.400 -0.046 0.000 2.461 63 D HA 0.480 5.120 4.640 -0.000 0.000 0.240 63 D C -0.996 175.271 176.300 -0.055 0.000 1.094 63 D CA -2.407 51.567 54.000 -0.043 0.000 0.868 63 D CB 1.413 42.206 40.800 -0.012 0.000 1.062 63 D HN 0.043 nan 8.370 nan 0.000 0.530 64 P HA -0.126 nan 4.420 nan 0.000 0.221 64 P C 1.331 178.633 177.300 0.003 0.000 1.145 64 P CA 0.903 63.948 63.100 -0.092 0.000 0.795 64 P CB 0.242 31.870 31.700 -0.119 0.000 0.775 65 S N -0.570 115.128 115.700 -0.003 0.000 2.402 65 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 65 S C 1.900 176.520 174.600 0.033 0.000 1.021 65 S CA 0.903 59.110 58.200 0.011 0.000 0.974 65 S CB -1.663 61.531 63.200 -0.011 0.000 0.800 65 S HN 0.096 nan 8.310 nan 0.000 0.484 66 L N -0.161 121.083 121.223 0.034 0.000 2.187 66 L HA -0.060 4.280 4.340 -0.000 0.000 0.213 66 L C 2.429 179.342 176.870 0.072 0.000 1.100 66 L CA 1.441 56.305 54.840 0.040 0.000 0.765 66 L CB -0.757 41.327 42.059 0.041 0.000 0.904 66 L HN 0.277 nan 8.230 nan 0.000 0.437 67 F N 1.018 120.942 119.950 -0.044 0.000 2.126 67 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 67 F C 2.328 178.094 175.800 -0.056 0.000 1.096 67 F CA 1.633 59.599 58.000 -0.056 0.000 1.255 67 F CB -0.055 38.913 39.000 -0.055 0.000 0.997 67 F HN -0.102 nan 8.300 nan 0.000 0.479 68 R N 0.522 120.967 120.500 -0.093 0.000 2.507 68 R HA 0.064 4.404 4.340 -0.000 0.000 0.298 68 R C 0.182 176.423 176.300 -0.098 0.000 0.999 68 R CA -0.219 55.776 56.100 -0.175 0.000 1.082 68 R CB -0.180 30.075 30.300 -0.074 0.000 1.246 68 R HN 0.399 nan 8.270 nan 0.000 0.553 69 Q N 2.545 122.304 119.800 -0.069 0.000 2.255 69 Q HA -0.028 4.312 4.340 -0.000 0.000 0.280 69 Q C -0.375 175.595 176.000 -0.050 0.000 1.068 69 Q CA 0.430 56.210 55.803 -0.039 0.000 0.911 69 Q CB 0.681 29.413 28.738 -0.010 0.000 1.157 69 Q HN -0.058 nan 8.270 nan 0.000 0.380 70 K N 5.427 125.798 120.400 -0.049 0.000 2.416 70 K HA 0.103 4.423 4.320 -0.000 0.000 0.283 70 K C -0.764 175.780 176.600 -0.094 0.000 1.037 70 K CA -0.173 56.077 56.287 -0.062 0.000 0.995 70 K CB 0.394 32.867 32.500 -0.046 0.000 0.938 70 K HN 0.662 nan 8.250 nan 0.000 0.475 71 I N 4.052 124.515 120.570 -0.179 0.000 2.325 71 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 71 I C 0.060 175.982 176.117 -0.325 0.000 1.019 71 I CA -0.271 60.830 61.300 -0.331 0.000 1.302 71 I CB 1.262 38.819 38.000 -0.739 0.000 1.401 71 I HN 0.647 nan 8.210 nan 0.000 0.485 72 E N 5.683 125.762 120.200 -0.202 0.000 2.113 72 E HA 0.347 4.697 4.350 -0.000 0.000 0.273 72 E C -1.044 175.496 176.600 -0.100 0.000 0.924 72 E CA -0.523 55.805 56.400 -0.120 0.000 0.764 72 E CB 1.098 30.763 29.700 -0.059 0.000 1.104 72 E HN 0.415 nan 8.360 nan 0.000 0.406 73 E N 4.205 124.367 120.200 -0.062 0.000 2.263 73 E HA 0.321 4.671 4.350 -0.000 0.000 0.268 73 E C -2.186 174.450 176.600 0.060 0.000 0.884 73 E CA -1.876 54.532 56.400 0.014 0.000 0.766 73 E CB 1.441 31.165 29.700 0.039 0.000 1.196 73 E HN 0.330 nan 8.360 nan 0.000 0.416 74 P HA 0.060 nan 4.420 nan 0.000 0.240 74 P C 0.751 178.089 177.300 0.063 0.000 1.190 74 P CA 0.079 63.210 63.100 0.052 0.000 0.781 74 P CB 0.558 32.282 31.700 0.041 0.000 0.931 75 E N 0.399 120.646 120.200 0.079 0.000 2.086 75 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 75 E C 1.080 177.723 176.600 0.073 0.000 1.012 75 E CA 2.342 58.789 56.400 0.079 0.000 0.812 75 E CB -0.857 28.902 29.700 0.098 0.000 0.743 75 E HN 0.151 nan 8.360 nan 0.000 0.453 76 T N -1.173 113.422 114.554 0.068 0.000 13.029 76 T HA -0.316 4.034 4.350 -0.000 0.000 0.417 76 T C 0.115 174.893 174.700 0.131 0.000 1.457 76 T CA 1.350 63.504 62.100 0.089 0.000 2.388 76 T CB -1.576 67.348 68.868 0.094 0.000 2.799 76 T HN 0.462 nan 8.240 nan 0.000 0.661 77 N N 2.566 121.341 118.700 0.125 0.000 2.406 77 N HA 0.146 4.886 4.740 -0.000 0.000 0.265 77 N C 1.296 176.850 175.510 0.074 0.000 1.203 77 N CA 0.167 53.313 53.050 0.160 0.000 0.945 77 N CB 0.379 38.938 38.487 0.120 0.000 1.165 77 N HN 0.567 nan 8.380 nan 0.000 0.485 78 L N 3.677 124.914 121.223 0.022 0.000 1.978 78 L HA -0.299 4.041 4.340 -0.000 0.000 0.218 78 L C 2.232 179.038 176.870 -0.106 0.000 1.075 78 L CA 2.038 56.782 54.840 -0.161 0.000 0.767 78 L CB -0.551 41.302 42.059 -0.343 0.000 0.890 78 L HN 0.690 nan 8.230 nan 0.000 0.434 79 A N -0.374 122.409 122.820 -0.061 0.000 1.917 79 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 79 A C 2.330 179.906 177.584 -0.014 0.000 1.182 79 A CA 2.329 54.297 52.037 -0.115 0.000 0.633 79 A CB -0.524 18.464 19.000 -0.019 0.000 0.819 79 A HN 0.420 nan 8.150 nan 0.000 0.448 80 K N -0.997 119.428 120.400 0.042 0.000 2.025 80 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 80 K C 1.899 178.545 176.600 0.077 0.000 1.049 80 K CA 1.272 57.600 56.287 0.069 0.000 0.933 80 K CB -0.304 32.240 32.500 0.075 0.000 0.714 80 K HN 0.285 nan 8.250 nan 0.000 0.438 81 L N 1.181 122.439 121.223 0.058 0.000 2.013 81 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 81 L C 2.215 179.144 176.870 0.099 0.000 1.073 81 L CA 2.203 57.093 54.840 0.084 0.000 0.753 81 L CB -0.811 41.232 42.059 -0.027 0.000 0.890 81 L HN 0.294 nan 8.230 nan 0.000 0.432 82 A N -0.724 122.095 122.820 -0.001 0.000 1.865 82 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 82 A C 2.090 179.721 177.584 0.079 0.000 1.191 82 A CA 1.885 53.917 52.037 -0.008 0.000 0.623 82 A CB -0.659 18.271 19.000 -0.117 0.000 0.826 82 A HN 0.629 nan 8.150 nan 0.000 0.444 83 E N -0.698 119.549 120.200 0.078 0.000 2.106 83 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 83 E C 2.050 178.720 176.600 0.118 0.000 0.984 83 E CA 1.531 57.992 56.400 0.103 0.000 0.806 83 E CB -0.638 29.123 29.700 0.101 0.000 0.750 83 E HN 0.580 nan 8.360 nan 0.000 0.458 84 T N 0.761 115.397 114.554 0.137 0.000 2.674 84 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 84 T C 1.699 176.441 174.700 0.071 0.000 1.039 84 T CA 1.317 63.482 62.100 0.108 0.000 1.150 84 T CB -0.454 68.510 68.868 0.160 0.000 0.864 84 T HN 0.236 nan 8.240 nan 0.000 0.427 85 Y N 1.046 121.388 120.300 0.070 0.000 2.439 85 Y HA -0.052 4.498 4.550 -0.000 0.000 0.292 85 Y C 2.922 178.919 175.900 0.163 0.000 1.130 85 Y CA 0.693 58.853 58.100 0.100 0.000 1.254 85 Y CB -0.339 38.204 38.460 0.139 0.000 1.000 85 Y HN 0.173 nan 8.280 nan 0.000 0.554 86 T N -0.570 114.138 114.554 0.257 0.000 2.821 86 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 86 T C 1.699 176.531 174.700 0.221 0.000 1.046 86 T CA 1.595 63.845 62.100 0.250 0.000 1.139 86 T CB -0.103 68.860 68.868 0.159 0.000 0.871 86 T HN 0.229 nan 8.240 nan 0.000 0.454 87 E N 1.374 121.660 120.200 0.144 0.000 2.072 87 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 87 E C 2.106 178.756 176.600 0.084 0.000 0.982 87 E CA 1.350 57.814 56.400 0.107 0.000 0.803 87 E CB -0.070 29.673 29.700 0.072 0.000 0.755 87 E HN 0.348 nan 8.360 nan 0.000 0.453 88 K N -0.588 119.841 120.400 0.048 0.000 2.026 88 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 88 K C 2.210 178.902 176.600 0.153 0.000 1.048 88 K CA 1.831 58.156 56.287 0.063 0.000 0.929 88 K CB -0.299 32.156 32.500 -0.075 0.000 0.713 88 K HN 0.140 nan 8.250 nan 0.000 0.439 89 T N 0.776 115.447 114.554 0.194 0.000 2.708 89 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 89 T C 1.822 176.469 174.700 -0.089 0.000 1.037 89 T CA 1.202 63.349 62.100 0.079 0.000 1.146 89 T CB -0.165 68.713 68.868 0.016 0.000 0.865 89 T HN 0.259 nan 8.240 nan 0.000 0.435 90 R N 0.789 121.297 120.500 0.012 0.000 2.091 90 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 90 R C 2.528 178.851 176.300 0.040 0.000 1.136 90 R CA 1.611 57.742 56.100 0.051 0.000 0.959 90 R CB -0.186 30.215 30.300 0.168 0.000 0.856 90 R HN 0.492 nan 8.270 nan 0.000 0.437 91 Q N 0.115 119.944 119.800 0.048 0.000 2.079 91 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 91 Q C 2.300 178.307 176.000 0.012 0.000 0.974 91 Q CA 1.367 57.194 55.803 0.040 0.000 0.840 91 Q CB -0.018 28.747 28.738 0.044 0.000 0.898 91 Q HN 0.364 nan 8.270 nan 0.000 0.430 92 L N 0.182 121.401 121.223 -0.007 0.000 1.989 92 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 92 L C 2.267 179.092 176.870 -0.075 0.000 1.071 92 L CA 1.263 56.066 54.840 -0.062 0.000 0.749 92 L CB -0.375 41.632 42.059 -0.088 0.000 0.890 92 L HN 0.275 nan 8.230 nan 0.000 0.431 93 I N -0.781 119.760 120.570 -0.048 0.000 2.252 93 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 93 I C 2.538 178.707 176.117 0.086 0.000 1.102 93 I CA 1.197 62.500 61.300 0.004 0.000 1.385 93 I CB -0.308 37.709 38.000 0.028 0.000 1.064 93 I HN 0.307 nan 8.210 nan 0.000 0.414 94 E N 0.844 121.090 120.200 0.078 0.000 2.265 94 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 94 E C 1.162 177.808 176.600 0.078 0.000 0.996 94 E CA 0.710 57.172 56.400 0.104 0.000 0.832 94 E CB 0.189 29.941 29.700 0.087 0.000 0.756 94 E HN 0.547 nan 8.360 nan 0.000 0.491 98 D N 0.585 121.130 120.400 0.241 0.000 2.277 98 D HA 0.093 4.733 4.640 -0.000 0.000 0.208 98 D C 0.885 177.356 176.300 0.285 0.000 0.962 98 D CA 1.034 55.236 54.000 0.337 0.000 0.865 98 D CB -0.233 40.678 40.800 0.184 0.000 0.939 98 D HN 0.554 nan 8.370 nan 0.000 0.510 99 D N 0.325 120.814 120.400 0.148 0.000 2.224 99 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 99 D C 1.328 177.656 176.300 0.046 0.000 0.965 99 D CA 0.586 54.640 54.000 0.090 0.000 0.852 99 D CB -0.041 40.786 40.800 0.045 0.000 0.947 99 D HN 0.066 nan 8.370 nan 0.000 0.494 100 D N -0.234 120.149 120.400 -0.028 0.000 2.149 100 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 100 D C 1.555 177.715 176.300 -0.233 0.000 0.990 100 D CA 0.667 54.552 54.000 -0.192 0.000 0.839 100 D CB -0.395 40.191 40.800 -0.357 0.000 0.948 100 D HN 0.310 nan 8.370 nan 0.000 0.460 101 F N 0.777 120.719 119.950 -0.013 0.000 2.641 101 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 101 F C 1.768 177.577 175.800 0.015 0.000 1.146 101 F CA 0.585 58.581 58.000 -0.007 0.000 1.464 101 F CB 0.171 39.209 39.000 0.064 0.000 1.101 101 F HN -0.126 nan 8.300 nan 0.000 0.585 102 D N -0.737 119.746 120.400 0.139 0.000 2.389 102 D HA 0.024 4.663 4.640 -0.000 0.000 0.206 102 D C 0.960 177.274 176.300 0.023 0.000 1.055 102 D CA 0.057 54.110 54.000 0.087 0.000 0.856 102 D CB 0.020 40.869 40.800 0.081 0.000 0.957 102 D HN 0.107 nan 8.370 nan 0.000 0.509 103 R N 1.155 121.646 120.500 -0.016 0.000 2.640 103 R HA 0.069 4.408 4.340 -0.000 0.000 0.270 103 R C -0.224 176.040 176.300 -0.061 0.000 1.024 103 R CA 0.598 56.669 56.100 -0.050 0.000 1.085 103 R CB 0.464 30.712 30.300 -0.087 0.000 0.963 103 R HN -0.161 nan 8.270 nan 0.000 0.426 104 T N 5.159 119.675 114.554 -0.062 0.000 2.806 104 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 104 T C -0.144 174.486 174.700 -0.116 0.000 0.966 104 T CA -0.378 61.677 62.100 -0.075 0.000 1.060 104 T CB 0.538 69.375 68.868 -0.053 0.000 0.927 104 T HN 0.345 nan 8.240 nan 0.000 0.485 105 L N 3.294 124.419 121.223 -0.163 0.000 2.296 105 L HA 0.377 4.717 4.340 -0.000 0.000 0.286 105 L C 0.223 176.985 176.870 -0.180 0.000 1.023 105 L CA -0.883 53.819 54.840 -0.230 0.000 0.812 105 L CB 1.324 43.127 42.059 -0.425 0.000 1.223 105 L HN 0.514 nan 8.230 nan 0.000 0.421 106 D N 4.481 124.796 120.400 -0.143 0.000 2.422 106 D HA 0.219 4.859 4.640 -0.000 0.000 0.227 106 D C 0.169 176.414 176.300 -0.091 0.000 1.190 106 D CA 0.140 54.083 54.000 -0.095 0.000 0.905 106 D CB 0.694 41.452 40.800 -0.070 0.000 1.034 106 D HN 0.387 nan 8.370 nan 0.000 0.507 107 L N 2.848 124.033 121.223 -0.064 0.000 3.066 107 L HA 0.109 4.449 4.340 -0.000 0.000 0.265 107 L C 1.864 178.769 176.870 0.059 0.000 1.232 107 L CA -0.133 54.708 54.840 0.001 0.000 1.031 107 L CB 0.387 42.482 42.059 0.060 0.000 1.379 107 L HN 0.211 nan 8.230 nan 0.000 0.563 108 T N 0.067 114.632 114.554 0.018 0.000 2.720 108 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 108 T C 2.114 176.820 174.700 0.010 0.000 1.037 108 T CA 1.491 63.605 62.100 0.023 0.000 1.144 108 T CB -0.081 68.790 68.868 0.005 0.000 0.864 108 T HN 0.451 nan 8.240 nan 0.000 0.444 109 A N 0.409 123.224 122.820 -0.009 0.000 2.131 109 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 109 A C 2.123 179.679 177.584 -0.048 0.000 1.158 109 A CA 1.127 53.150 52.037 -0.023 0.000 0.665 109 A CB -0.622 18.364 19.000 -0.023 0.000 0.795 109 A HN 0.618 nan 8.150 nan 0.000 0.460 110 I N -4.193 116.337 120.570 -0.067 0.000 3.518 110 I HA 0.146 4.316 4.170 -0.000 0.000 0.260 110 I C 1.085 176.985 176.117 -0.361 0.000 1.148 110 I CA 0.397 61.566 61.300 -0.218 0.000 1.440 110 I CB 0.121 37.954 38.000 -0.278 0.000 1.485 110 I HN 0.189 nan 8.210 nan 0.000 0.456 111 F N 1.427 121.354 119.950 -0.038 0.000 2.695 111 F HA 0.390 4.917 4.527 -0.000 0.000 0.303 111 F C 1.493 177.286 175.800 -0.012 0.000 1.091 111 F CA 0.093 58.083 58.000 -0.017 0.000 1.300 111 F CB 0.241 39.230 39.000 -0.019 0.000 1.071 111 F HN 0.160 nan 8.300 nan 0.000 0.578 112 G N 1.828 110.694 108.800 0.109 0.000 2.323 112 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.292 112 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.292 112 G C 0.097 175.040 174.900 0.072 0.000 1.040 112 G CA 0.811 45.950 45.100 0.066 0.000 0.942 112 G HN 0.564 nan 8.290 nan 0.000 0.506 113 T N -1.802 112.800 114.554 0.079 0.000 2.927 113 T HA 0.468 4.818 4.350 -0.000 0.000 0.350 113 T C -0.366 174.342 174.700 0.014 0.000 1.746 113 T CA -0.122 62.005 62.100 0.044 0.000 1.081 113 T CB 1.118 70.014 68.868 0.047 0.000 1.551 113 T HN 0.394 nan 8.240 nan 0.000 0.489 117 T N 1.756 116.307 114.554 -0.007 0.000 2.803 117 T HA -0.039 4.310 4.350 -0.000 0.000 0.269 117 T C 2.101 176.846 174.700 0.074 0.000 1.052 117 T CA 2.042 64.142 62.100 0.001 0.000 1.136 117 T CB -0.733 68.076 68.868 -0.099 0.000 0.864 117 T HN 0.980 nan 8.240 nan 0.000 0.467 118 A N 1.078 123.977 122.820 0.131 0.000 1.897 118 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 118 A C 2.266 179.962 177.584 0.186 0.000 1.181 118 A CA 1.173 53.331 52.037 0.202 0.000 0.620 118 A CB -0.510 18.706 19.000 0.360 0.000 0.821 118 A HN 0.490 nan 8.150 nan 0.000 0.443 119 Q N -1.811 118.075 119.800 0.145 0.000 2.124 119 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 119 Q C 1.854 177.889 176.000 0.058 0.000 0.977 119 Q CA 1.543 57.408 55.803 0.103 0.000 0.850 119 Q CB -0.276 28.496 28.738 0.056 0.000 0.901 119 Q HN 0.725 nan 8.270 nan 0.000 0.429 120 F N 0.975 120.852 119.950 -0.121 0.000 2.102 120 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 120 F C 1.700 177.396 175.800 -0.175 0.000 1.105 120 F CA 1.260 59.161 58.000 -0.166 0.000 1.239 120 F CB -0.144 38.762 39.000 -0.156 0.000 0.991 120 F HN -0.025 nan 8.300 nan 0.000 0.474 121 L N -0.232 120.856 121.223 -0.225 0.000 2.141 121 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 121 L C 2.434 179.152 176.870 -0.254 0.000 1.094 121 L CA 1.287 55.845 54.840 -0.470 0.000 0.763 121 L CB -0.668 40.907 42.059 -0.808 0.000 0.908 121 L HN 0.216 nan 8.230 nan 0.000 0.437 122 Q N 0.348 120.172 119.800 0.040 0.000 2.119 122 Q HA -0.214 4.126 4.340 -0.000 0.000 0.201 122 Q C 2.000 177.979 176.000 -0.034 0.000 0.972 122 Q CA 1.487 57.435 55.803 0.241 0.000 0.847 122 Q CB -0.305 28.601 28.738 0.279 0.000 0.903 122 Q HN 0.342 nan 8.270 nan 0.000 0.433 123 L N 0.122 121.215 121.223 -0.215 0.000 2.046 123 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 123 L C 0.862 177.353 176.870 -0.632 0.000 1.077 123 L CA 1.538 56.177 54.840 -0.334 0.000 0.747 123 L CB -1.340 40.514 42.059 -0.343 0.000 0.896 123 L HN 0.189 nan 8.230 nan 0.000 0.432 127 H N 1.357 120.357 119.070 -0.115 0.000 2.299 127 H HA -0.058 4.497 4.556 -0.000 0.000 0.302 127 H C 1.794 177.164 175.328 0.070 0.000 1.078 127 H CA 2.072 58.093 56.048 -0.043 0.000 1.323 127 H CB 0.623 30.338 29.762 -0.077 0.000 1.381 127 H HN 0.071 nan 8.280 nan 0.000 0.498 128 E N 0.858 121.079 120.200 0.036 0.000 2.049 128 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 128 E C 2.396 179.002 176.600 0.011 0.000 1.007 128 E CA 1.895 58.340 56.400 0.074 0.000 0.809 128 E CB -0.355 29.496 29.700 0.250 0.000 0.749 128 E HN 0.578 nan 8.360 nan 0.000 0.450 129 I N -0.103 120.440 120.570 -0.045 0.000 2.286 129 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 129 I C 2.442 178.582 176.117 0.039 0.000 1.115 129 I CA 1.523 62.798 61.300 -0.041 0.000 1.392 129 I CB -0.434 37.489 38.000 -0.130 0.000 1.065 129 I HN 0.311 nan 8.210 nan 0.000 0.418 130 H N 0.475 119.493 119.070 -0.087 0.000 2.290 130 H HA -0.223 4.333 4.556 -0.000 0.000 0.298 130 H C 2.309 177.569 175.328 -0.114 0.000 1.087 130 H CA 2.074 58.046 56.048 -0.126 0.000 1.291 130 H CB -0.113 29.522 29.762 -0.212 0.000 1.369 130 H HN 0.296 nan 8.280 nan 0.000 0.492 131 H N 0.083 119.040 119.070 -0.190 0.000 2.428 131 H HA -0.038 4.517 4.556 -0.000 0.000 0.296 131 H C 2.240 177.478 175.328 -0.149 0.000 1.062 131 H CA 1.402 57.303 56.048 -0.245 0.000 1.350 131 H CB -0.125 29.525 29.762 -0.187 0.000 1.403 131 H HN 0.431 nan 8.280 nan 0.000 0.533 132 K N 0.706 121.144 120.400 0.064 0.000 2.147 132 K HA -0.089 4.230 4.320 -0.000 0.000 0.205 132 K C 2.353 179.110 176.600 0.261 0.000 1.049 132 K CA 1.201 57.566 56.287 0.130 0.000 0.936 132 K CB -0.224 32.396 32.500 0.199 0.000 0.722 132 K HN 0.232 nan 8.250 nan 0.000 0.446 133 G N 0.683 109.575 108.800 0.155 0.000 2.440 133 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.218 133 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.218 133 G C 1.287 176.270 174.900 0.138 0.000 1.154 133 G CA 0.738 45.913 45.100 0.125 0.000 0.767 133 G HN 0.424 nan 8.290 nan 0.000 0.552 134 Q N -0.655 119.166 119.800 0.034 0.000 2.079 134 Q HA 0.003 4.343 4.340 -0.000 0.000 0.200 134 Q C 2.509 178.571 176.000 0.104 0.000 0.974 134 Q CA 0.844 56.692 55.803 0.076 0.000 0.840 134 Q CB -0.297 28.443 28.738 0.003 0.000 0.898 134 Q HN 0.385 nan 8.270 nan 0.000 0.430 135 L N 0.231 121.427 121.223 -0.044 0.000 2.081 135 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 135 L C 1.890 178.768 176.870 0.012 0.000 1.080 135 L CA 1.662 56.419 54.840 -0.140 0.000 0.754 135 L CB -0.573 41.369 42.059 -0.195 0.000 0.893 135 L HN 0.101 nan 8.230 nan 0.000 0.433 136 F N -1.428 118.542 119.950 0.034 0.000 2.126 136 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 136 F C 2.360 178.217 175.800 0.095 0.000 1.096 136 F CA 1.853 59.887 58.000 0.056 0.000 1.255 136 F CB -0.639 38.389 39.000 0.047 0.000 0.997 136 F HN -0.100 nan 8.300 nan 0.000 0.479 137 V N -1.400 118.708 119.914 0.323 0.000 2.343 137 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 137 V C 1.975 178.235 176.094 0.277 0.000 1.051 137 V CA 1.609 64.066 62.300 0.262 0.000 1.036 137 V CB -0.915 31.050 31.823 0.236 0.000 0.654 137 V HN 0.236 nan 8.190 nan 0.000 0.451 138 Y N 0.338 120.702 120.300 0.105 0.000 2.053 138 Y HA -0.236 4.314 4.550 -0.000 0.000 0.277 138 Y C 2.592 178.434 175.900 -0.096 0.000 1.159 138 Y CA 1.713 59.880 58.100 0.113 0.000 1.125 138 Y CB -1.182 37.342 38.460 0.107 0.000 0.969 138 Y HN -0.001 nan 8.280 nan 0.000 0.492 139 V N 0.323 120.289 119.914 0.087 0.000 2.332 139 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 139 V C 2.326 178.426 176.094 0.010 0.000 1.055 139 V CA 2.115 64.400 62.300 -0.025 0.000 1.038 139 V CB -0.555 31.203 31.823 -0.108 0.000 0.651 139 V HN 0.388 nan 8.190 nan 0.000 0.450 140 R N 0.152 120.682 120.500 0.050 0.000 2.096 140 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 140 R C 1.550 177.834 176.300 -0.027 0.000 1.127 140 R CA 0.924 57.051 56.100 0.045 0.000 0.968 140 R CB -0.695 29.658 30.300 0.087 0.000 0.861 140 R HN 0.584 nan 8.270 nan 0.000 0.440 144 H N 0.753 119.766 119.070 -0.095 0.000 2.722 144 H HA 0.522 5.078 4.556 -0.000 0.000 0.328 144 H C 0.982 176.297 175.328 -0.022 0.000 1.067 144 H CA 1.050 57.065 56.048 -0.055 0.000 1.447 144 H CB 1.785 31.506 29.762 -0.069 0.000 1.469 144 H HN 0.021 nan 8.280 nan 0.000 0.544 145 T N 0.574 115.186 114.554 0.097 0.000 2.955 145 T HA -0.046 4.304 4.350 -0.000 0.000 0.251 145 T C 0.113 174.862 174.700 0.081 0.000 1.002 145 T CA -0.105 62.038 62.100 0.072 0.000 0.970 145 T CB 0.234 69.124 68.868 0.038 0.000 1.091 145 T HN 0.740 nan 8.240 nan 0.000 0.495 146 D N 2.897 123.347 120.400 0.084 0.000 2.494 146 D HA 0.214 4.854 4.640 -0.000 0.000 0.217 146 D C -0.313 176.033 176.300 0.077 0.000 1.153 146 D CA -0.157 53.886 54.000 0.071 0.000 0.954 146 D CB 0.325 41.158 40.800 0.054 0.000 1.034 146 D HN 0.319 nan 8.370 nan 0.000 0.518 147 L N 1.792 123.082 121.223 0.112 0.000 2.331 147 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 147 L C -1.961 175.018 176.870 0.183 0.000 1.022 147 L CA -2.044 52.886 54.840 0.151 0.000 0.812 147 L CB 1.307 43.535 42.059 0.282 0.000 1.257 147 L HN 0.088 nan 8.230 nan 0.000 0.435 148 P HA 0.136 nan 4.420 nan 0.000 0.270 148 P C -0.504 176.956 177.300 0.266 0.000 1.223 148 P CA -0.615 62.583 63.100 0.164 0.000 0.785 148 P CB 0.453 32.223 31.700 0.117 0.000 0.923 149 L N 1.608 122.924 121.223 0.155 0.000 2.514 149 L HA -0.014 4.326 4.340 -0.000 0.000 0.280 149 L C 1.605 178.583 176.870 0.181 0.000 1.223 149 L CA 0.373 55.294 54.840 0.136 0.000 0.864 149 L CB -0.405 41.671 42.059 0.028 0.000 1.118 149 L HN 0.439 nan 8.230 nan 0.000 0.494 150 F N 2.638 122.589 119.950 0.002 0.000 2.307 150 F HA 0.093 4.620 4.527 -0.000 0.000 0.301 150 F C 0.471 176.329 175.800 0.096 0.000 1.076 150 F CA 0.499 58.526 58.000 0.044 0.000 1.383 150 F CB -0.432 38.447 39.000 -0.201 0.000 1.055 150 F HN 0.096 nan 8.300 nan 0.000 0.526 151 V N 1.132 120.604 119.914 -0.737 0.000 2.841 151 V HA 0.374 4.494 4.120 -0.000 0.000 0.310 151 V C -0.833 175.012 176.094 -0.415 0.000 1.090 151 V CA -1.295 60.567 62.300 -0.729 0.000 0.930 151 V CB 2.038 33.186 31.823 -1.126 0.000 1.014 151 V HN 0.108 nan 8.190 nan 0.000 0.425 152 K N 5.680 125.899 120.400 -0.300 0.000 2.262 152 K HA 0.490 4.810 4.320 -0.000 0.000 0.282 152 K C 0.021 176.526 176.600 -0.159 0.000 1.066 152 K CA -0.382 55.806 56.287 -0.165 0.000 0.901 152 K CB 1.237 33.693 32.500 -0.074 0.000 1.089 152 K HN 0.621 nan 8.250 nan 0.000 0.476 153 R N 0.490 120.914 120.500 -0.127 0.000 2.523 153 R HA 0.524 4.864 4.340 -0.000 0.000 0.229 153 R C 0.221 176.487 176.300 -0.056 0.000 1.265 153 R CA 0.093 56.136 56.100 -0.095 0.000 1.081 153 R CB 0.783 31.029 30.300 -0.088 0.000 1.540 153 R HN 0.832 nan 8.270 nan 0.000 0.560 154 G N 0.000 108.774 108.800 -0.044 0.000 5.446 154 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 154 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925