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 3cf8_1_E DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.943 176.000 -0.095 0.000 1.003 9 Q CA 0.000 55.688 55.803 -0.191 0.000 1.022 9 Q CB 0.000 28.352 28.738 -0.643 0.000 1.108 10 S N -0.358 115.217 115.700 -0.207 0.000 2.524 10 S HA 0.066 4.535 4.470 -0.001 0.000 0.222 10 S C -0.107 174.405 174.600 -0.146 0.000 1.040 10 S CA 0.629 58.793 58.200 -0.059 0.000 0.915 10 S CB 0.511 63.688 63.200 -0.040 0.000 0.831 10 S HN 0.424 nan 8.310 nan 0.000 0.492 11 Q N 0.323 119.865 119.800 -0.430 0.000 2.333 11 Q HA 0.629 4.968 4.340 -0.001 0.000 0.267 11 Q C -1.802 173.724 176.000 -0.791 0.000 1.012 11 Q CA -0.423 55.117 55.803 -0.437 0.000 0.824 11 Q CB 0.889 29.440 28.738 -0.312 0.000 1.290 11 Q HN 0.271 nan 8.270 nan 0.000 0.449 12 F N 3.011 122.732 119.950 -0.381 0.000 2.565 12 F HA 0.581 5.108 4.527 -0.000 0.000 0.313 12 F C -0.837 174.785 175.800 -0.297 0.000 1.091 12 F CA -0.686 57.173 58.000 -0.235 0.000 0.915 12 F CB 1.424 40.303 39.000 -0.203 0.000 1.208 12 F HN 0.478 nan 8.300 nan 0.000 0.453 13 F N 1.739 121.991 119.950 0.502 0.000 2.518 13 F HA 0.391 4.917 4.527 -0.001 0.000 0.338 13 F C 1.379 177.214 175.800 0.058 0.000 1.065 13 F CA -0.698 57.395 58.000 0.155 0.000 1.012 13 F CB 0.535 39.576 39.000 0.068 0.000 1.297 13 F HN 0.403 nan 8.300 nan 0.000 0.489 14 I N 1.225 121.895 120.570 0.167 0.000 2.236 14 I HA -0.277 3.893 4.170 -0.001 0.000 0.249 14 I C 1.923 178.074 176.117 0.056 0.000 1.102 14 I CA 1.777 63.117 61.300 0.067 0.000 1.365 14 I CB -0.497 37.528 38.000 0.042 0.000 1.051 14 I HN 0.617 nan 8.210 nan 0.000 0.420 15 E N -0.350 119.844 120.200 -0.010 0.000 2.077 15 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 15 E C 2.105 178.732 176.600 0.045 0.000 0.989 15 E CA 1.985 58.347 56.400 -0.063 0.000 0.800 15 E CB -0.404 29.174 29.700 -0.204 0.000 0.746 15 E HN 0.713 nan 8.360 nan 0.000 0.452 16 H N -0.509 118.754 119.070 0.322 0.000 2.389 16 H HA -0.009 4.546 4.556 -0.001 0.000 0.299 16 H C 1.995 177.619 175.328 0.494 0.000 1.081 16 H CA 1.194 57.561 56.048 0.532 0.000 1.345 16 H CB -0.081 30.022 29.762 0.568 0.000 1.393 16 H HN 0.100 nan 8.280 nan 0.000 0.520 17 I N 0.510 121.305 120.570 0.375 0.000 2.179 17 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 17 I C 1.921 178.148 176.117 0.182 0.000 1.088 17 I CA 1.120 62.573 61.300 0.256 0.000 1.357 17 I CB -0.233 37.784 38.000 0.028 0.000 1.051 17 I HN 0.213 nan 8.210 nan 0.000 0.409 18 L N 0.031 121.326 121.223 0.120 0.000 2.187 18 L HA -0.244 4.095 4.340 -0.001 0.000 0.213 18 L C 2.424 179.305 176.870 0.018 0.000 1.100 18 L CA 1.349 56.224 54.840 0.059 0.000 0.765 18 L CB -0.446 41.639 42.059 0.043 0.000 0.904 18 L HN 0.365 nan 8.230 nan 0.000 0.437 19 Q N -1.042 118.787 119.800 0.049 0.000 2.398 19 Q HA -0.017 4.322 4.340 -0.001 0.000 0.204 19 Q C 1.761 177.597 176.000 -0.274 0.000 0.932 19 Q CA 0.581 56.343 55.803 -0.069 0.000 0.916 19 Q CB 0.552 29.303 28.738 0.023 0.000 1.024 19 Q HN 0.461 nan 8.270 nan 0.000 0.504 20 I N -0.248 120.182 120.570 -0.234 0.000 3.136 20 I HA 0.062 4.231 4.170 -0.001 0.000 0.262 20 I C 0.920 176.769 176.117 -0.448 0.000 1.132 20 I CA 0.474 61.444 61.300 -0.549 0.000 1.450 20 I CB -0.307 37.327 38.000 -0.609 0.000 1.315 20 I HN 0.082 nan 8.210 nan 0.000 0.460 21 L N 3.330 124.470 121.223 -0.137 0.000 2.397 21 L HA 0.133 4.472 4.340 -0.001 0.000 0.271 21 L C -1.145 175.695 176.870 -0.050 0.000 1.148 21 L CA -1.042 53.784 54.840 -0.025 0.000 0.825 21 L CB 0.547 42.691 42.059 0.141 0.000 1.117 21 L HN 0.002 nan 8.230 nan 0.000 0.456 22 P HA -0.031 nan 4.420 nan 0.000 0.235 22 P C 0.032 177.230 177.300 -0.169 0.000 1.177 22 P CA 0.495 63.481 63.100 -0.190 0.000 0.785 22 P CB 0.091 31.615 31.700 -0.292 0.000 0.885 23 H N 0.518 119.536 119.070 -0.087 0.000 2.972 23 H HA 0.247 4.802 4.556 -0.001 0.000 0.343 23 H C 1.079 176.386 175.328 -0.036 0.000 1.054 23 H CA 0.698 56.708 56.048 -0.064 0.000 1.412 23 H CB 0.265 29.992 29.762 -0.058 0.000 1.385 23 H HN -0.083 nan 8.280 nan 0.000 0.600 24 R N 0.888 121.437 120.500 0.082 0.000 2.885 24 R HA 0.210 4.550 4.340 -0.001 0.000 0.260 24 R C -0.973 175.385 176.300 0.096 0.000 1.107 24 R CA -1.325 54.823 56.100 0.080 0.000 0.978 24 R CB 0.710 31.040 30.300 0.050 0.000 1.227 24 R HN 0.651 nan 8.270 nan 0.000 0.473 25 Y N 3.498 123.804 120.300 0.011 0.000 2.610 25 Y HA 0.093 4.642 4.550 -0.001 0.000 0.332 25 Y C -1.111 174.788 175.900 -0.001 0.000 1.201 25 Y CA -0.566 57.538 58.100 0.007 0.000 1.465 25 Y CB 0.598 39.059 38.460 0.003 0.000 1.283 25 Y HN 0.290 nan 8.280 nan 0.000 0.563 26 P HA 0.173 nan 4.420 nan 0.000 0.241 26 P C -0.465 176.606 177.300 -0.381 0.000 1.783 26 P CA 0.196 62.685 63.100 -1.019 0.000 1.052 26 P CB 0.332 31.375 31.700 -1.096 0.000 1.594 27 M N -0.403 119.098 119.600 -0.165 0.000 2.414 27 M HA 0.204 4.683 4.480 -0.001 0.000 0.357 27 M C -0.149 176.163 176.300 0.022 0.000 1.059 27 M CA -0.513 54.757 55.300 -0.050 0.000 0.959 27 M CB 0.601 33.198 32.600 -0.005 0.000 1.522 27 M HN 0.004 nan 8.290 nan 0.000 0.551 28 L N 1.984 123.225 121.223 0.029 0.000 2.268 28 L HA 0.364 4.704 4.340 -0.001 0.000 0.289 28 L C -0.013 176.866 176.870 0.015 0.000 1.064 28 L CA 0.429 55.286 54.840 0.029 0.000 0.824 28 L CB 0.169 42.270 42.059 0.070 0.000 1.202 28 L HN 0.241 nan 8.230 nan 0.000 0.433 29 L N 5.902 127.111 121.223 -0.024 0.000 3.066 29 L HA 0.372 4.712 4.340 -0.001 0.000 0.265 29 L C -0.648 176.276 176.870 0.090 0.000 1.232 29 L CA -0.221 54.654 54.840 0.057 0.000 1.031 29 L CB 0.487 42.607 42.059 0.102 0.000 1.379 29 L HN 0.308 nan 8.230 nan 0.000 0.563 30 V N -0.890 119.031 119.914 0.012 0.000 2.531 30 V HA 0.300 4.419 4.120 -0.001 0.000 0.301 30 V C -0.066 175.984 176.094 -0.073 0.000 1.034 30 V CA -0.477 61.832 62.300 0.016 0.000 0.865 30 V CB 2.338 34.113 31.823 -0.080 0.000 0.995 30 V HN 0.060 nan 8.190 nan 0.000 0.424 31 D N 2.491 122.794 120.400 -0.162 0.000 2.394 31 D HA 0.178 4.817 4.640 -0.001 0.000 0.226 31 D C 0.797 176.897 176.300 -0.333 0.000 0.990 31 D CA 0.608 54.476 54.000 -0.220 0.000 0.902 31 D CB 0.876 41.535 40.800 -0.234 0.000 1.038 31 D HN 0.444 nan 8.370 nan 0.000 0.499 32 R N -0.039 120.125 120.500 -0.559 0.000 2.594 32 R HA 0.450 4.789 4.340 -0.001 0.000 0.265 32 R C -1.689 174.333 176.300 -0.463 0.000 1.070 32 R CA -0.528 55.235 56.100 -0.561 0.000 0.909 32 R CB 1.584 31.451 30.300 -0.723 0.000 1.243 32 R HN -0.190 nan 8.270 nan 0.000 0.455 33 I N 2.931 123.287 120.570 -0.356 0.000 2.339 33 I HA 0.206 4.376 4.170 -0.001 0.000 0.290 33 I C 1.355 177.370 176.117 -0.169 0.000 0.994 33 I CA -0.286 60.872 61.300 -0.236 0.000 1.191 33 I CB 2.108 39.947 38.000 -0.268 0.000 1.343 33 I HN 0.812 nan 8.210 nan 0.000 0.458 34 T N 1.145 115.648 114.554 -0.085 0.000 3.031 34 T HA 0.133 4.482 4.350 -0.001 0.000 0.254 34 T C 0.400 175.067 174.700 -0.055 0.000 1.060 34 T CA 0.157 62.217 62.100 -0.067 0.000 1.135 34 T CB 0.020 68.886 68.868 -0.003 0.000 0.896 34 T HN 0.684 nan 8.240 nan 0.000 0.472 35 E N -0.021 120.161 120.200 -0.029 0.000 2.366 35 E HA 0.632 4.981 4.350 -0.001 0.000 0.278 35 E C -1.975 174.654 176.600 0.049 0.000 0.923 35 E CA -1.206 55.196 56.400 0.004 0.000 0.761 35 E CB 2.055 31.752 29.700 -0.005 0.000 1.231 35 E HN 0.249 nan 8.360 nan 0.000 0.443 36 L N 1.662 122.943 121.223 0.096 0.000 2.476 36 L HA 0.374 4.713 4.340 -0.001 0.000 0.269 36 L C -1.582 175.358 176.870 0.116 0.000 0.965 36 L CA -0.188 54.735 54.840 0.138 0.000 0.845 36 L CB 1.996 44.216 42.059 0.270 0.000 1.259 36 L HN 0.631 nan 8.230 nan 0.000 0.403 37 Q N 4.174 124.030 119.800 0.094 0.000 2.357 37 Q HA 0.584 4.923 4.340 -0.001 0.000 0.266 37 Q C -0.139 175.911 176.000 0.083 0.000 1.021 37 Q CA -0.745 55.108 55.803 0.082 0.000 0.784 37 Q CB 2.109 30.888 28.738 0.069 0.000 1.243 37 Q HN 0.782 nan 8.270 nan 0.000 0.465 38 A N 3.374 126.242 122.820 0.080 0.000 2.584 38 A HA -0.089 4.230 4.320 -0.001 0.000 0.239 38 A C 0.687 178.318 177.584 0.077 0.000 1.043 38 A CA 0.343 52.419 52.037 0.065 0.000 0.756 38 A CB -0.082 18.951 19.000 0.056 0.000 0.963 38 A HN 1.045 nan 8.150 nan 0.000 0.511 39 N N 0.135 118.898 118.700 0.104 0.000 2.857 39 N HA -0.206 4.534 4.740 -0.001 0.000 0.242 39 N C 0.792 176.382 175.510 0.133 0.000 0.983 39 N CA 1.851 54.978 53.050 0.128 0.000 0.934 39 N CB -0.390 38.127 38.487 0.050 0.000 1.115 39 N HN 0.841 nan 8.380 nan 0.000 0.593 40 Q N 0.111 119.985 119.800 0.123 0.000 2.579 40 Q HA 0.208 4.547 4.340 -0.001 0.000 0.198 40 Q C 0.746 176.814 176.000 0.112 0.000 0.769 40 Q CA 0.797 56.666 55.803 0.109 0.000 0.861 40 Q CB 0.743 29.531 28.738 0.084 0.000 1.227 40 Q HN 0.573 nan 8.270 nan 0.000 0.615 41 K N -0.323 120.135 120.400 0.097 0.000 2.512 41 K HA 0.652 4.972 4.320 -0.001 0.000 0.263 41 K C -1.376 175.270 176.600 0.077 0.000 0.966 41 K CA -0.631 55.710 56.287 0.090 0.000 0.851 41 K CB 2.271 34.821 32.500 0.084 0.000 1.395 41 K HN 0.127 nan 8.250 nan 0.000 0.440 42 I N 1.792 122.402 120.570 0.066 0.000 2.686 42 I HA 0.416 4.586 4.170 -0.001 0.000 0.295 42 I C -1.725 174.389 176.117 -0.006 0.000 1.114 42 I CA -1.078 60.247 61.300 0.042 0.000 1.038 42 I CB 2.344 40.373 38.000 0.049 0.000 1.238 42 I HN 0.499 nan 8.210 nan 0.000 0.420 43 V N 6.781 126.660 119.914 -0.058 0.000 2.487 43 V HA 0.925 5.044 4.120 -0.001 0.000 0.298 43 V C -0.109 175.935 176.094 -0.084 0.000 1.028 43 V CA -0.220 61.973 62.300 -0.178 0.000 0.860 43 V CB 1.146 32.782 31.823 -0.311 0.000 0.991 43 V HN 0.876 nan 8.190 nan 0.000 0.427 44 A N 4.403 127.213 122.820 -0.017 0.000 2.567 44 A HA 1.065 5.385 4.320 -0.001 0.000 0.289 44 A C -1.591 176.076 177.584 0.139 0.000 1.177 44 A CA -0.606 51.453 52.037 0.037 0.000 0.694 44 A CB 2.194 21.205 19.000 0.019 0.000 1.292 44 A HN 1.514 nan 8.150 nan 0.000 0.425 45 Y N -1.322 118.951 120.300 -0.044 0.000 2.656 45 Y HA 0.788 5.337 4.550 -0.001 0.000 0.334 45 Y C -1.048 174.785 175.900 -0.111 0.000 1.179 45 Y CA -0.957 57.024 58.100 -0.198 0.000 1.050 45 Y CB 1.414 39.759 38.460 -0.192 0.000 1.308 45 Y HN 0.724 nan 8.280 nan 0.000 0.456 46 K N 2.530 122.888 120.400 -0.070 0.000 2.426 46 K HA 0.417 4.736 4.320 -0.001 0.000 0.254 46 K C -1.449 175.167 176.600 0.026 0.000 0.936 46 K CA -0.820 55.451 56.287 -0.027 0.000 0.801 46 K CB 1.172 33.688 32.500 0.027 0.000 1.139 46 K HN 0.867 nan 8.250 nan 0.000 0.424 47 N N 3.397 122.144 118.700 0.078 0.000 2.513 47 N HA 0.174 4.913 4.740 -0.001 0.000 0.268 47 N C -0.504 174.983 175.510 -0.037 0.000 1.180 47 N CA -0.031 53.054 53.050 0.059 0.000 0.948 47 N CB 0.523 39.074 38.487 0.107 0.000 1.083 47 N HN 0.428 nan 8.380 nan 0.000 0.455 48 I N 1.140 121.674 120.570 -0.059 0.000 2.330 48 I HA 0.259 4.429 4.170 -0.001 0.000 0.289 48 I C 0.760 176.914 176.117 0.061 0.000 1.001 48 I CA -0.338 60.930 61.300 -0.053 0.000 1.193 48 I CB 0.682 38.603 38.000 -0.133 0.000 1.345 48 I HN 0.281 nan 8.210 nan 0.000 0.461 49 T N 4.359 119.008 114.554 0.158 0.000 2.907 49 T HA 0.361 4.711 4.350 -0.001 0.000 0.292 49 T C 0.659 175.465 174.700 0.176 0.000 1.043 49 T CA -0.407 61.778 62.100 0.142 0.000 1.003 49 T CB 1.086 70.032 68.868 0.130 0.000 1.084 49 T HN 0.360 nan 8.240 nan 0.000 0.483 50 F N 3.477 123.383 119.950 -0.074 0.000 2.202 50 F HA 0.052 4.581 4.527 0.002 0.000 0.301 50 F C 1.705 177.584 175.800 0.132 0.000 1.082 50 F CA 1.274 59.192 58.000 -0.136 0.000 1.313 50 F CB -0.083 38.836 39.000 -0.134 0.000 1.024 50 F HN 0.588 nan 8.300 nan 0.000 0.495 51 N N 1.605 120.390 118.700 0.142 0.000 2.530 51 N HA -0.042 4.698 4.740 -0.001 0.000 0.216 51 N C -0.999 174.575 175.510 0.107 0.000 1.315 51 N CA 0.237 53.343 53.050 0.092 0.000 0.858 51 N CB -0.532 38.031 38.487 0.125 0.000 1.138 51 N HN 0.426 nan 8.380 nan 0.000 0.473 52 E N -1.069 119.228 120.200 0.161 0.000 2.195 52 E HA 0.059 4.408 4.350 -0.001 0.000 0.271 52 E C -0.078 176.543 176.600 0.035 0.000 0.923 52 E CA -0.612 55.879 56.400 0.151 0.000 0.790 52 E CB 1.507 31.322 29.700 0.192 0.000 1.155 52 E HN 0.095 nan 8.360 nan 0.000 0.402 53 D N 1.790 122.192 120.400 0.004 0.000 2.178 53 D HA -0.149 4.491 4.640 -0.001 0.000 0.202 53 D C 1.731 177.956 176.300 -0.125 0.000 0.974 53 D CA 1.179 55.156 54.000 -0.037 0.000 0.841 53 D CB 0.240 41.047 40.800 0.011 0.000 0.953 53 D HN 0.339 nan 8.370 nan 0.000 0.478 54 V N -1.205 118.562 119.914 -0.246 0.000 2.453 54 V HA -0.255 3.865 4.120 -0.001 0.000 0.252 54 V C 2.203 178.100 176.094 -0.329 0.000 1.068 54 V CA 1.504 63.579 62.300 -0.375 0.000 1.070 54 V CB -1.484 29.968 31.823 -0.618 0.000 0.664 54 V HN 0.119 nan 8.190 nan 0.000 0.461 55 F N 1.079 120.954 119.950 -0.125 0.000 2.451 55 F HA -0.011 4.518 4.527 0.002 0.000 0.299 55 F C 2.483 178.219 175.800 -0.108 0.000 1.101 55 F CA 1.115 59.039 58.000 -0.127 0.000 1.436 55 F CB -0.555 38.301 39.000 -0.239 0.000 1.074 55 F HN 0.180 nan 8.300 nan 0.000 0.553 56 N N 0.299 119.012 118.700 0.023 0.000 2.205 56 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 56 N C 2.007 177.547 175.510 0.050 0.000 1.015 56 N CA 1.520 54.589 53.050 0.032 0.000 0.862 56 N CB -0.480 38.009 38.487 0.004 0.000 0.986 56 N HN 0.367 nan 8.380 nan 0.000 0.429 57 G N -2.279 106.528 108.800 0.012 0.000 3.228 57 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.245 57 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.245 57 G C 0.087 174.958 174.900 -0.049 0.000 1.051 57 G CA -0.062 45.044 45.100 0.010 0.000 0.809 57 G HN 0.290 nan 8.290 nan 0.000 0.531 58 H N -0.321 118.601 119.070 -0.247 0.000 2.538 58 H HA 0.416 4.971 4.556 -0.002 0.000 0.239 58 H C -1.510 173.614 175.328 -0.341 0.000 1.401 58 H CA -0.450 55.167 56.048 -0.717 0.000 1.499 58 H CB -0.042 29.296 29.762 -0.708 0.000 1.624 58 H HN 0.039 nan 8.280 nan 0.000 0.524 59 F N 1.783 121.803 119.950 0.116 0.000 2.579 59 F HA 0.417 4.943 4.527 -0.001 0.000 0.324 59 F C -1.949 173.908 175.800 0.095 0.000 1.058 59 F CA -2.470 55.541 58.000 0.019 0.000 0.944 59 F CB 1.265 40.213 39.000 -0.086 0.000 1.245 59 F HN 0.272 nan 8.300 nan 0.000 0.477 60 P HA 0.018 nan 4.420 nan 0.000 0.262 60 P C -0.200 177.206 177.300 0.177 0.000 1.182 60 P CA 0.746 63.964 63.100 0.196 0.000 0.761 60 P CB 0.231 32.018 31.700 0.144 0.000 0.795 61 N N -0.099 118.701 118.700 0.167 0.000 2.857 61 N HA -0.234 4.505 4.740 -0.001 0.000 0.242 61 N C 0.094 175.675 175.510 0.119 0.000 0.983 61 N CA 1.400 54.520 53.050 0.116 0.000 0.934 61 N CB -1.046 37.484 38.487 0.071 0.000 1.115 61 N HN 0.451 nan 8.380 nan 0.000 0.593 62 K N 0.332 120.843 120.400 0.185 0.000 3.088 62 K HA 0.242 4.562 4.320 -0.001 0.000 0.193 62 K C -2.894 173.872 176.600 0.277 0.000 1.176 62 K CA -1.144 55.259 56.287 0.193 0.000 0.907 62 K CB 1.094 33.695 32.500 0.168 0.000 1.139 62 K HN -0.154 nan 8.250 nan 0.000 0.597 63 P HA 0.153 nan 4.420 nan 0.000 0.270 63 P C -0.675 176.826 177.300 0.334 0.000 1.242 63 P CA 0.111 63.378 63.100 0.279 0.000 0.768 63 P CB 0.462 32.139 31.700 -0.039 0.000 0.820 64 I N 4.589 125.484 120.570 0.541 0.000 2.468 64 I HA 0.237 4.407 4.170 -0.001 0.000 0.285 64 I C 0.204 176.656 176.117 0.559 0.000 1.039 64 I CA -1.115 60.484 61.300 0.498 0.000 1.074 64 I CB 1.347 39.578 38.000 0.385 0.000 1.228 64 I HN 0.144 nan 8.210 nan 0.000 0.436 65 F N 9.142 129.323 119.950 0.384 0.000 2.571 65 F HA 0.206 4.734 4.527 0.002 0.000 0.384 65 F C -1.870 173.849 175.800 -0.135 0.000 1.058 65 F CA -1.642 56.395 58.000 0.062 0.000 1.200 65 F CB 0.262 39.345 39.000 0.138 0.000 1.077 65 F HN 0.248 nan 8.300 nan 0.000 0.558 66 P HA 0.059 nan 4.420 nan 0.000 0.264 66 P C 0.695 177.658 177.300 -0.563 0.000 1.193 66 P CA 0.430 62.997 63.100 -0.889 0.000 0.763 66 P CB 0.794 31.822 31.700 -1.120 0.000 0.810 67 G N 2.693 111.185 108.800 -0.514 0.000 2.469 67 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.219 67 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.219 67 G C 1.327 176.126 174.900 -0.169 0.000 1.150 67 G CA 1.141 45.835 45.100 -0.678 0.000 0.763 67 G HN 0.499 nan 8.290 nan 0.000 0.561 68 V N -0.982 118.817 119.914 -0.191 0.000 2.594 68 V HA 0.027 4.147 4.120 -0.001 0.000 0.253 68 V C 2.568 178.612 176.094 -0.082 0.000 1.069 68 V CA 1.416 63.675 62.300 -0.069 0.000 1.082 68 V CB -0.442 31.306 31.823 -0.126 0.000 0.680 68 V HN 0.341 nan 8.190 nan 0.000 0.469 69 L N -0.664 120.427 121.223 -0.221 0.000 2.270 69 L HA 0.088 4.428 4.340 -0.001 0.000 0.210 69 L C 2.575 179.521 176.870 0.125 0.000 1.104 69 L CA 1.102 55.826 54.840 -0.193 0.000 0.804 69 L CB -0.356 41.322 42.059 -0.635 0.000 0.937 69 L HN 0.271 nan 8.230 nan 0.000 0.450 70 I N -0.621 120.089 120.570 0.233 0.000 2.179 70 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 70 I C 2.485 178.801 176.117 0.331 0.000 1.088 70 I CA 1.092 62.663 61.300 0.453 0.000 1.357 70 I CB -0.325 37.963 38.000 0.481 0.000 1.051 70 I HN 0.003 nan 8.210 nan 0.000 0.409 71 V N 0.835 120.911 119.914 0.271 0.000 2.332 71 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 71 V C 2.546 178.769 176.094 0.215 0.000 1.055 71 V CA 2.208 64.639 62.300 0.218 0.000 1.038 71 V CB -0.692 31.241 31.823 0.182 0.000 0.651 71 V HN 0.430 nan 8.190 nan 0.000 0.450 72 E N 1.100 121.407 120.200 0.179 0.000 2.058 72 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 72 E C 2.212 178.784 176.600 -0.046 0.000 0.997 72 E CA 1.856 58.354 56.400 0.163 0.000 0.801 72 E CB -0.920 28.837 29.700 0.095 0.000 0.746 72 E HN 0.478 nan 8.360 nan 0.000 0.450 73 G N 0.031 108.764 108.800 -0.111 0.000 2.422 73 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 73 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 73 G C 1.630 175.926 174.900 -1.006 0.000 1.146 73 G CA 1.047 45.842 45.100 -0.509 0.000 0.769 73 G HN 0.262 nan 8.290 nan 0.000 0.547 74 M N 0.792 120.012 119.600 -0.633 0.000 2.117 74 M HA -0.013 4.467 4.480 -0.001 0.000 0.262 74 M C 3.040 179.211 176.300 -0.215 0.000 1.065 74 M CA 1.418 56.507 55.300 -0.353 0.000 1.114 74 M CB -0.222 32.378 32.600 0.000 0.000 1.361 74 M HN 0.315 nan 8.290 nan 0.000 0.408 75 A N 0.000 122.732 122.820 -0.147 0.000 1.898 75 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 75 A C 1.982 179.406 177.584 -0.267 0.000 1.181 75 A CA 1.481 53.389 52.037 -0.215 0.000 0.620 75 A CB -0.643 18.133 19.000 -0.374 0.000 0.819 75 A HN 0.567 nan 8.150 nan 0.000 0.442 76 Q N -0.337 119.271 119.800 -0.320 0.000 2.167 76 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 76 Q C 2.369 178.243 176.000 -0.210 0.000 0.970 76 Q CA 1.495 57.093 55.803 -0.341 0.000 0.855 76 Q CB -0.142 28.301 28.738 -0.491 0.000 0.911 76 Q HN 0.644 nan 8.270 nan 0.000 0.438 77 S N 0.399 115.952 115.700 -0.244 0.000 2.355 77 S HA -0.112 4.358 4.470 -0.001 0.000 0.222 77 S C 1.967 176.533 174.600 -0.056 0.000 1.031 77 S CA 1.139 59.258 58.200 -0.136 0.000 0.993 77 S CB -0.516 62.594 63.200 -0.149 0.000 0.859 77 S HN 0.632 nan 8.310 nan 0.000 0.453 78 G N 1.145 109.896 108.800 -0.082 0.000 2.422 78 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.218 78 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.218 78 G C 1.411 176.230 174.900 -0.135 0.000 1.146 78 G CA 0.925 45.988 45.100 -0.063 0.000 0.769 78 G HN 0.559 nan 8.290 nan 0.000 0.547 79 G N 0.208 108.929 108.800 -0.132 0.000 2.408 79 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.217 79 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.217 79 G C 1.585 176.416 174.900 -0.115 0.000 1.150 79 G CA 0.759 45.776 45.100 -0.140 0.000 0.776 79 G HN 0.345 nan 8.290 nan 0.000 0.542 80 F N 0.773 120.614 119.950 -0.182 0.000 2.102 80 F HA 0.011 4.537 4.527 -0.002 0.000 0.298 80 F C 2.316 178.002 175.800 -0.191 0.000 1.105 80 F CA 1.235 59.134 58.000 -0.169 0.000 1.239 80 F CB -0.201 38.691 39.000 -0.179 0.000 0.991 80 F HN 0.117 nan 8.300 nan 0.000 0.474 81 L N 0.729 121.957 121.223 0.009 0.000 2.012 81 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 81 L C 2.461 179.028 176.870 -0.505 0.000 1.073 81 L CA 2.144 56.904 54.840 -0.133 0.000 0.748 81 L CB -1.431 40.585 42.059 -0.073 0.000 0.891 81 L HN 0.147 nan 8.230 nan 0.000 0.431 82 A N -0.821 121.521 122.820 -0.796 0.000 1.865 82 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 82 A C 2.326 179.361 177.584 -0.915 0.000 1.191 82 A CA 2.170 53.239 52.037 -1.612 0.000 0.623 82 A CB -1.329 16.780 19.000 -1.486 0.000 0.826 82 A HN 0.577 nan 8.150 nan 0.000 0.444 83 F N 1.644 121.254 119.950 -0.566 0.000 2.113 83 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 83 F C 2.809 178.476 175.800 -0.222 0.000 1.103 83 F CA 2.554 60.398 58.000 -0.260 0.000 1.248 83 F CB -0.478 38.384 39.000 -0.229 0.000 0.999 83 F HN 0.347 nan 8.300 nan 0.000 0.475 84 T N -2.771 111.698 114.554 -0.141 0.000 2.915 84 T HA -0.125 4.225 4.350 -0.001 0.000 0.269 84 T C 2.048 176.657 174.700 -0.151 0.000 1.071 84 T CA 1.394 63.422 62.100 -0.120 0.000 1.132 84 T CB -0.751 67.999 68.868 -0.196 0.000 0.878 84 T HN 0.241 nan 8.240 nan 0.000 0.479 85 S N 1.221 116.779 115.700 -0.236 0.000 2.406 85 S HA 0.109 4.578 4.470 -0.001 0.000 0.228 85 S C 1.783 176.271 174.600 -0.188 0.000 1.020 85 S CA 0.496 58.605 58.200 -0.153 0.000 0.965 85 S CB -0.353 62.783 63.200 -0.108 0.000 0.798 85 S HN 0.213 nan 8.310 nan 0.000 0.488 86 L N -0.185 120.807 121.223 -0.386 0.000 2.034 86 L HA 0.125 4.464 4.340 -0.001 0.000 0.203 86 L C 1.649 178.072 176.870 -0.745 0.000 1.074 86 L CA 1.497 55.928 54.840 -0.683 0.000 0.748 86 L CB -0.905 40.427 42.059 -1.212 0.000 0.905 86 L HN 0.483 nan 8.230 nan 0.000 0.439 87 W N -1.077 119.935 121.300 -0.479 0.000 2.870 87 W HA 0.485 5.145 4.660 -0.001 0.000 0.358 87 W C 1.049 177.443 176.519 -0.208 0.000 1.043 87 W CA 0.635 57.741 57.345 -0.399 0.000 1.692 87 W CB -0.356 28.715 29.460 -0.648 0.000 1.100 87 W HN 0.249 nan 8.180 nan 0.000 0.557 88 G N 1.800 110.609 108.800 0.015 0.000 2.642 88 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.231 88 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.231 88 G C -0.939 174.098 174.900 0.228 0.000 1.338 88 G CA -0.556 44.617 45.100 0.122 0.000 0.883 88 G HN 0.046 nan 8.290 nan 0.000 0.570 89 F N 2.659 122.691 119.950 0.137 0.000 2.566 89 F HA 0.507 5.034 4.527 -0.001 0.000 0.349 89 F C 0.282 176.185 175.800 0.171 0.000 1.245 89 F CA -0.132 57.959 58.000 0.152 0.000 1.169 89 F CB 0.373 39.494 39.000 0.201 0.000 1.470 89 F HN 0.355 nan 8.300 nan 0.000 0.634 90 D N 7.649 128.004 120.400 -0.074 0.000 2.375 90 D HA 0.267 4.907 4.640 -0.001 0.000 0.259 90 D C -2.115 174.056 176.300 -0.216 0.000 1.235 90 D CA -1.987 51.972 54.000 -0.068 0.000 0.924 90 D CB 1.760 42.610 40.800 0.083 0.000 1.143 90 D HN 0.176 nan 8.370 nan 0.000 0.529 91 P HA -0.101 nan 4.420 nan 0.000 0.218 91 P C 1.136 178.288 177.300 -0.248 0.000 1.148 91 P CA 0.816 63.683 63.100 -0.388 0.000 0.822 91 P CB 0.603 32.124 31.700 -0.298 0.000 0.784 92 E N -0.722 119.380 120.200 -0.163 0.000 2.152 92 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 92 E C 2.076 178.584 176.600 -0.154 0.000 0.983 92 E CA 0.824 57.146 56.400 -0.130 0.000 0.818 92 E CB -0.569 29.081 29.700 -0.084 0.000 0.758 92 E HN 0.357 nan 8.360 nan 0.000 0.467 93 I N 0.797 121.268 120.570 -0.165 0.000 2.353 93 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 93 I C 2.423 178.402 176.117 -0.229 0.000 1.119 93 I CA 0.788 61.939 61.300 -0.249 0.000 1.417 93 I CB -0.282 37.471 38.000 -0.412 0.000 1.078 93 I HN -0.027 nan 8.210 nan 0.000 0.421 94 A N 2.077 124.748 122.820 -0.248 0.000 1.933 94 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 94 A C 2.258 179.612 177.584 -0.382 0.000 1.175 94 A CA 2.002 53.683 52.037 -0.593 0.000 0.628 94 A CB -0.620 17.730 19.000 -1.083 0.000 0.814 94 A HN 0.553 nan 8.150 nan 0.000 0.444 95 K N -0.177 120.054 120.400 -0.281 0.000 2.360 95 K HA -0.099 4.221 4.320 -0.001 0.000 0.201 95 K C 1.059 177.558 176.600 -0.169 0.000 1.046 95 K CA 1.703 57.865 56.287 -0.208 0.000 0.945 95 K CB -0.612 31.793 32.500 -0.159 0.000 0.750 95 K HN 0.486 nan 8.250 nan 0.000 0.464 96 T N -1.972 112.482 114.554 -0.166 0.000 3.085 96 T HA 0.233 4.583 4.350 -0.001 0.000 0.264 96 T C 0.056 174.686 174.700 -0.117 0.000 1.019 96 T CA -0.790 61.233 62.100 -0.127 0.000 0.910 96 T CB 0.209 69.013 68.868 -0.108 0.000 1.059 96 T HN -0.066 nan 8.240 nan 0.000 0.542 97 K N 1.173 121.488 120.400 -0.140 0.000 2.098 97 K HA 0.656 4.976 4.320 -0.001 0.000 0.258 97 K C -0.375 176.152 176.600 -0.122 0.000 0.973 97 K CA -0.711 55.522 56.287 -0.091 0.000 0.898 97 K CB 1.907 34.384 32.500 -0.037 0.000 1.057 97 K HN 0.260 nan 8.250 nan 0.000 0.447 98 I N 0.632 121.144 120.570 -0.097 0.000 3.002 98 I HA 0.360 4.530 4.170 -0.001 0.000 0.310 98 I C -0.856 175.155 176.117 -0.176 0.000 1.087 98 I CA -1.350 59.823 61.300 -0.212 0.000 1.017 98 I CB 2.491 40.319 38.000 -0.285 0.000 1.226 98 I HN 0.087 nan 8.210 nan 0.000 0.443 99 V N 3.639 123.380 119.914 -0.289 0.000 2.483 99 V HA 0.382 4.502 4.120 -0.001 0.000 0.297 99 V C -1.347 174.598 176.094 -0.248 0.000 1.027 99 V CA -0.672 61.533 62.300 -0.158 0.000 0.855 99 V CB 1.435 33.220 31.823 -0.063 0.000 0.995 99 V HN 0.410 nan 8.190 nan 0.000 0.424 100 Y N 3.268 123.566 120.300 -0.003 0.000 2.341 100 Y HA 0.578 5.126 4.550 -0.003 0.000 0.337 100 Y C 0.064 175.985 175.900 0.034 0.000 1.014 100 Y CA -0.728 57.396 58.100 0.040 0.000 1.111 100 Y CB 1.512 40.009 38.460 0.060 0.000 1.194 100 Y HN 0.532 nan 8.280 nan 0.000 0.462 101 F N 3.452 123.521 119.950 0.199 0.000 2.529 101 F HA 0.045 4.571 4.527 -0.002 0.000 0.365 101 F C 1.037 176.921 175.800 0.139 0.000 1.102 101 F CA 0.629 58.714 58.000 0.142 0.000 1.271 101 F CB 0.655 39.715 39.000 0.100 0.000 1.120 101 F HN 0.614 nan 8.300 nan 0.000 0.579 102 M N 0.825 120.629 119.600 0.341 0.000 2.858 102 M HA 0.114 4.594 4.480 -0.001 0.000 0.255 102 M C 0.260 176.674 176.300 0.191 0.000 1.336 102 M CA 0.521 55.949 55.300 0.213 0.000 1.220 102 M CB 0.446 33.135 32.600 0.149 0.000 1.252 102 M HN 0.627 nan 8.290 nan 0.000 0.538 103 T N -0.915 113.777 114.554 0.230 0.000 2.864 103 T HA 0.762 5.111 4.350 -0.001 0.000 0.299 103 T C -0.869 173.947 174.700 0.194 0.000 1.166 103 T CA -0.814 61.381 62.100 0.159 0.000 1.007 103 T CB 2.337 71.267 68.868 0.104 0.000 1.219 103 T HN 0.096 nan 8.240 nan 0.000 0.506 104 I N 0.927 121.550 120.570 0.090 0.000 2.656 104 I HA 0.543 4.712 4.170 -0.001 0.000 0.292 104 I C -1.299 174.839 176.117 0.035 0.000 1.144 104 I CA -0.770 60.569 61.300 0.065 0.000 1.038 104 I CB 2.320 40.293 38.000 -0.046 0.000 1.244 104 I HN 0.699 nan 8.210 nan 0.000 0.420 105 D N 4.568 124.990 120.400 0.036 0.000 2.602 105 D HA 0.265 4.904 4.640 -0.001 0.000 0.236 105 D C -0.718 175.581 176.300 -0.001 0.000 1.209 105 D CA -0.643 53.367 54.000 0.017 0.000 0.831 105 D CB 2.363 43.179 40.800 0.026 0.000 1.478 105 D HN 0.322 nan 8.370 nan 0.000 0.438 106 K N -0.192 120.199 120.400 -0.015 0.000 3.077 106 K HA -0.163 4.157 4.320 -0.001 0.000 0.264 106 K C -0.251 176.308 176.600 -0.069 0.000 1.008 106 K CA 0.315 56.584 56.287 -0.030 0.000 0.740 106 K CB -1.519 30.974 32.500 -0.012 0.000 1.273 106 K HN 0.327 nan 8.250 nan 0.000 0.477 107 V N -1.066 118.780 119.914 -0.112 0.000 2.509 107 V HA 0.615 4.734 4.120 -0.001 0.000 0.284 107 V C 0.067 175.957 176.094 -0.340 0.000 1.047 107 V CA -0.295 61.857 62.300 -0.247 0.000 0.952 107 V CB 1.686 33.331 31.823 -0.298 0.000 0.988 107 V HN 0.317 nan 8.190 nan 0.000 0.469 108 K N 5.221 125.368 120.400 -0.422 0.000 2.507 108 K HA 0.567 4.886 4.320 -0.001 0.000 0.251 108 K C -1.712 174.646 176.600 -0.404 0.000 0.943 108 K CA -0.586 55.509 56.287 -0.320 0.000 0.794 108 K CB 1.580 34.007 32.500 -0.121 0.000 1.188 108 K HN 0.694 nan 8.250 nan 0.000 0.428 109 F N 3.705 123.690 119.950 0.058 0.000 2.415 109 F HA 0.451 4.977 4.527 -0.001 0.000 0.348 109 F C 1.292 177.129 175.800 0.062 0.000 1.119 109 F CA -0.606 57.435 58.000 0.069 0.000 1.069 109 F CB 1.597 40.645 39.000 0.079 0.000 1.124 109 F HN 0.495 nan 8.300 nan 0.000 0.472 110 R N 2.248 122.879 120.500 0.218 0.000 2.191 110 R HA 0.418 4.757 4.340 -0.001 0.000 0.196 110 R C -0.294 176.084 176.300 0.131 0.000 0.991 110 R CA 0.345 56.527 56.100 0.136 0.000 1.075 110 R CB 0.670 31.021 30.300 0.086 0.000 1.040 110 R HN 0.475 nan 8.270 nan 0.000 0.526 111 I N 2.744 123.403 120.570 0.148 0.000 2.569 111 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 111 I C -2.437 173.767 176.117 0.144 0.000 1.088 111 I CA -2.671 58.702 61.300 0.121 0.000 1.047 111 I CB 2.468 40.523 38.000 0.091 0.000 1.237 111 I HN -0.153 nan 8.210 nan 0.000 0.421 112 P HA 0.101 nan 4.420 nan 0.000 0.268 112 P C -0.652 176.739 177.300 0.152 0.000 1.205 112 P CA -0.086 63.100 63.100 0.143 0.000 0.771 112 P CB 1.016 32.796 31.700 0.134 0.000 0.858 113 V N 3.414 123.445 119.914 0.195 0.000 2.427 113 V HA 0.480 4.600 4.120 -0.001 0.000 0.286 113 V C 0.823 177.068 176.094 0.251 0.000 1.034 113 V CA -0.080 62.341 62.300 0.202 0.000 0.893 113 V CB 1.338 33.301 31.823 0.233 0.000 0.982 113 V HN 0.854 nan 8.190 nan 0.000 0.452 114 T N 3.107 117.759 114.554 0.164 0.000 2.901 114 T HA 0.624 4.974 4.350 -0.001 0.000 0.293 114 T C -3.116 171.610 174.700 0.043 0.000 1.084 114 T CA -2.637 59.539 62.100 0.126 0.000 1.008 114 T CB 2.078 70.987 68.868 0.069 0.000 1.170 114 T HN 0.330 nan 8.240 nan 0.000 0.509 115 P HA 0.250 nan 4.420 nan 0.000 0.261 115 P C 1.126 178.408 177.300 -0.030 0.000 1.173 115 P CA 1.726 64.769 63.100 -0.094 0.000 0.760 115 P CB 0.010 31.607 31.700 -0.171 0.000 0.783 116 G N 1.942 110.737 108.800 -0.009 0.000 2.213 116 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.226 116 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.226 116 G C -0.159 174.731 174.900 -0.017 0.000 0.992 116 G CA -0.394 44.700 45.100 -0.010 0.000 0.632 116 G HN 0.494 nan 8.290 nan 0.000 0.511 117 D N 0.286 120.675 120.400 -0.019 0.000 2.302 117 D HA 0.476 5.115 4.640 -0.001 0.000 0.248 117 D C 0.616 176.880 176.300 -0.059 0.000 1.094 117 D CA -0.208 53.772 54.000 -0.034 0.000 0.897 117 D CB 0.980 41.767 40.800 -0.021 0.000 1.200 117 D HN 0.355 nan 8.370 nan 0.000 0.429 118 R N 2.627 123.079 120.500 -0.081 0.000 2.230 118 R HA 0.260 4.600 4.340 -0.001 0.000 0.337 118 R C -0.936 175.286 176.300 -0.130 0.000 1.063 118 R CA -0.773 55.259 56.100 -0.113 0.000 0.935 118 R CB 0.107 30.282 30.300 -0.209 0.000 1.121 118 R HN 0.219 nan 8.270 nan 0.000 0.486 119 L N 4.315 125.447 121.223 -0.152 0.000 2.295 119 L HA 0.242 4.581 4.340 -0.001 0.000 0.288 119 L C -0.385 176.250 176.870 -0.392 0.000 1.079 119 L CA 0.328 55.019 54.840 -0.248 0.000 0.830 119 L CB 0.993 42.866 42.059 -0.311 0.000 1.200 119 L HN 0.596 nan 8.230 nan 0.000 0.438 120 E N 4.406 124.464 120.200 -0.237 0.000 2.146 120 E HA 0.219 4.569 4.350 -0.001 0.000 0.282 120 E C -1.434 175.139 176.600 -0.045 0.000 0.989 120 E CA -0.590 55.731 56.400 -0.131 0.000 0.799 120 E CB 0.574 30.299 29.700 0.042 0.000 1.088 120 E HN 0.576 nan 8.360 nan 0.000 0.397 121 Y N 3.106 123.497 120.300 0.152 0.000 2.327 121 Y HA 0.248 4.798 4.550 -0.001 0.000 0.336 121 Y C 0.196 176.147 175.900 0.085 0.000 1.035 121 Y CA -0.694 57.492 58.100 0.143 0.000 1.165 121 Y CB 1.019 39.521 38.460 0.070 0.000 1.181 121 Y HN 0.418 nan 8.280 nan 0.000 0.494 122 H N 4.962 124.151 119.070 0.198 0.000 2.762 122 H HA 0.313 4.869 4.556 -0.001 0.000 0.310 122 H C -1.089 174.309 175.328 0.118 0.000 1.004 122 H CA -0.668 55.457 56.048 0.128 0.000 1.267 122 H CB 1.249 31.065 29.762 0.089 0.000 1.437 122 H HN 0.378 nan 8.280 nan 0.000 0.498 123 L N 2.751 124.080 121.223 0.176 0.000 2.346 123 L HA 0.396 4.735 4.340 -0.001 0.000 0.274 123 L C 0.276 177.221 176.870 0.125 0.000 1.007 123 L CA -0.429 54.494 54.840 0.139 0.000 0.818 123 L CB 2.067 44.186 42.059 0.101 0.000 1.284 123 L HN 0.616 nan 8.230 nan 0.000 0.424 124 E N 1.141 121.414 120.200 0.122 0.000 2.222 124 E HA 0.401 4.751 4.350 -0.001 0.000 0.267 124 E C -1.003 175.674 176.600 0.128 0.000 0.884 124 E CA -0.779 55.691 56.400 0.116 0.000 0.764 124 E CB 2.969 32.730 29.700 0.102 0.000 1.169 124 E HN 0.222 nan 8.360 nan 0.000 0.413 125 V N 5.100 125.103 119.914 0.149 0.000 2.446 125 V HA -0.029 4.090 4.120 -0.001 0.000 0.276 125 V C 1.125 177.292 176.094 0.120 0.000 1.030 125 V CA 0.574 62.981 62.300 0.179 0.000 1.033 125 V CB 0.164 32.122 31.823 0.225 0.000 0.993 125 V HN 0.729 nan 8.190 nan 0.000 0.477 126 L N 3.489 124.774 121.223 0.102 0.000 2.253 126 L HA 0.305 4.644 4.340 -0.001 0.000 0.205 126 L C 0.979 177.867 176.870 0.029 0.000 1.078 126 L CA 0.720 55.597 54.840 0.061 0.000 0.805 126 L CB 0.055 42.148 42.059 0.056 0.000 0.963 126 L HN 0.599 nan 8.230 nan 0.000 0.459 127 K N -0.175 120.237 120.400 0.020 0.000 2.580 127 K HA 0.289 4.608 4.320 -0.001 0.000 0.258 127 K C -1.677 174.852 176.600 -0.118 0.000 0.936 127 K CA -0.561 55.688 56.287 -0.063 0.000 0.852 127 K CB 1.437 33.896 32.500 -0.068 0.000 1.329 127 K HN 0.172 nan 8.250 nan 0.000 0.430 128 H N 0.839 119.664 119.070 -0.408 0.000 2.806 128 H HA 0.576 5.131 4.556 -0.001 0.000 0.367 128 H C -1.579 173.421 175.328 -0.548 0.000 1.136 128 H CA -0.942 54.667 56.048 -0.731 0.000 1.178 128 H CB 2.128 30.877 29.762 -1.687 0.000 1.718 128 H HN 0.394 nan 8.280 nan 0.000 0.540 129 K N 3.466 123.584 120.400 -0.469 0.000 2.740 129 K HA 0.395 4.715 4.320 -0.001 0.000 0.246 129 K C 0.414 176.906 176.600 -0.182 0.000 1.021 129 K CA 0.304 56.398 56.287 -0.322 0.000 1.021 129 K CB 0.777 33.146 32.500 -0.218 0.000 1.233 129 K HN 1.128 nan 8.250 nan 0.000 0.497 130 G N 3.684 112.403 108.800 -0.136 0.000 2.574 130 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.301 130 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.301 130 G C 0.697 175.652 174.900 0.092 0.000 1.166 130 G CA 0.511 45.593 45.100 -0.030 0.000 0.971 130 G HN 0.498 nan 8.290 nan 0.000 0.542 131 M N 0.723 120.401 119.600 0.131 0.000 2.506 131 M HA 0.326 4.806 4.480 -0.001 0.000 0.260 131 M C 1.438 177.954 176.300 0.361 0.000 1.104 131 M CA 0.664 56.120 55.300 0.260 0.000 1.112 131 M CB -0.447 32.272 32.600 0.198 0.000 1.401 131 M HN 0.352 nan 8.290 nan 0.000 0.473 132 I N 0.229 120.912 120.570 0.189 0.000 2.301 132 I HA 0.054 4.224 4.170 -0.001 0.000 0.292 132 I C -1.065 175.108 176.117 0.093 0.000 1.046 132 I CA -0.275 61.120 61.300 0.157 0.000 1.282 132 I CB 0.244 38.277 38.000 0.055 0.000 1.409 132 I HN 0.092 nan 8.210 nan 0.000 0.484 133 W N 5.394 126.723 121.300 0.048 0.000 2.532 133 W HA 0.466 5.125 4.660 -0.001 0.000 0.321 133 W C -0.045 176.501 176.519 0.045 0.000 1.037 133 W CA -0.550 56.828 57.345 0.055 0.000 1.220 133 W CB 1.244 30.715 29.460 0.018 0.000 1.361 133 W HN 0.362 nan 8.180 nan 0.000 0.468 134 Q N 3.509 123.429 119.800 0.200 0.000 2.368 134 Q HA 0.567 4.907 4.340 -0.001 0.000 0.263 134 Q C -1.001 175.095 176.000 0.160 0.000 1.009 134 Q CA -0.538 55.353 55.803 0.147 0.000 0.818 134 Q CB 1.237 30.023 28.738 0.079 0.000 1.239 134 Q HN 0.476 nan 8.270 nan 0.000 0.464 135 V N 0.561 120.569 119.914 0.157 0.000 2.815 135 V HA 1.056 5.175 4.120 -0.001 0.000 0.314 135 V C -0.130 176.031 176.094 0.112 0.000 1.064 135 V CA -0.402 61.983 62.300 0.142 0.000 0.952 135 V CB 1.697 33.605 31.823 0.141 0.000 1.020 135 V HN 0.715 nan 8.190 nan 0.000 0.439 136 G N 0.035 108.897 108.800 0.102 0.000 2.659 136 G HA2 0.934 4.894 3.960 -0.001 0.000 0.296 136 G HA3 0.934 4.894 3.960 -0.001 0.000 0.296 136 G C -0.372 174.585 174.900 0.095 0.000 1.369 136 G CA -0.134 45.019 45.100 0.088 0.000 0.937 136 G HN 1.700 nan 8.290 nan 0.000 0.485 137 G N -0.926 107.928 108.800 0.091 0.000 2.452 137 G HA2 0.708 4.668 3.960 -0.001 0.000 0.224 137 G HA3 0.708 4.668 3.960 -0.001 0.000 0.224 137 G C -0.532 174.427 174.900 0.098 0.000 1.208 137 G CA 0.795 45.958 45.100 0.105 0.000 0.946 137 G HN 1.704 nan 8.290 nan 0.000 0.481 138 T N -2.231 112.401 114.554 0.129 0.000 2.896 138 T HA 0.858 5.208 4.350 -0.001 0.000 0.297 138 T C -0.296 174.519 174.700 0.193 0.000 1.108 138 T CA 0.265 62.429 62.100 0.107 0.000 1.004 138 T CB 1.786 70.664 68.868 0.016 0.000 1.159 138 T HN 2.059 nan 8.240 nan 0.000 0.499 139 A N 1.386 124.316 122.820 0.183 0.000 2.324 139 A HA 0.771 5.090 4.320 -0.001 0.000 0.330 139 A C -0.352 177.290 177.584 0.097 0.000 1.165 139 A CA -0.749 51.408 52.037 0.199 0.000 0.813 139 A CB 1.009 20.164 19.000 0.259 0.000 1.197 139 A HN 0.841 nan 8.150 nan 0.000 0.484 140 Q N 0.222 120.058 119.800 0.059 0.000 2.397 140 Q HA 0.652 4.992 4.340 -0.001 0.000 0.275 140 Q C -1.644 174.352 176.000 -0.006 0.000 1.090 140 Q CA -0.781 55.029 55.803 0.011 0.000 0.809 140 Q CB 2.946 31.659 28.738 -0.041 0.000 1.362 140 Q HN 0.507 nan 8.270 nan 0.000 0.431 141 V N 1.871 121.780 119.914 -0.009 0.000 2.569 141 V HA 0.170 4.289 4.120 -0.001 0.000 0.301 141 V C -0.522 175.559 176.094 -0.023 0.000 1.044 141 V CA -0.553 61.733 62.300 -0.023 0.000 0.874 141 V CB 1.689 33.507 31.823 -0.008 0.000 1.002 141 V HN 0.964 nan 8.190 nan 0.000 0.424 142 D N 4.097 124.475 120.400 -0.037 0.000 2.708 142 D HA -0.168 4.472 4.640 -0.001 0.000 0.236 142 D C 1.289 177.575 176.300 -0.024 0.000 1.146 142 D CA 2.152 56.133 54.000 -0.033 0.000 0.662 142 D CB -1.026 39.759 40.800 -0.025 0.000 1.059 142 D HN 1.673 nan 8.370 nan 0.000 0.428 143 G N -0.602 108.183 108.800 -0.025 0.000 2.184 143 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.264 143 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.264 143 G C 0.378 175.257 174.900 -0.035 0.000 0.975 143 G CA 0.759 45.842 45.100 -0.028 0.000 0.642 143 G HN 0.619 nan 8.290 nan 0.000 0.536 144 K N 0.093 120.478 120.400 -0.024 0.000 2.164 144 K HA 0.589 4.909 4.320 -0.001 0.000 0.258 144 K C 0.152 176.744 176.600 -0.014 0.000 0.951 144 K CA -0.894 55.383 56.287 -0.016 0.000 0.844 144 K CB 2.639 35.139 32.500 0.000 0.000 1.099 144 K HN -0.010 nan 8.250 nan 0.000 0.435 145 V N 3.846 123.752 119.914 -0.013 0.000 2.439 145 V HA -0.037 4.082 4.120 -0.001 0.000 0.271 145 V C 1.196 177.314 176.094 0.039 0.000 1.040 145 V CA 0.081 62.381 62.300 0.001 0.000 1.002 145 V CB 0.800 32.617 31.823 -0.011 0.000 1.000 145 V HN 0.750 nan 8.190 nan 0.000 0.477 146 V N 2.434 122.390 119.914 0.069 0.000 3.431 146 V HA 0.709 4.829 4.120 -0.001 0.000 0.253 146 V C 0.651 176.849 176.094 0.174 0.000 1.184 146 V CA 0.798 63.169 62.300 0.120 0.000 1.104 146 V CB 0.122 32.023 31.823 0.130 0.000 0.799 146 V HN 0.891 nan 8.190 nan 0.000 0.462 147 A N -0.162 122.741 122.820 0.138 0.000 2.589 147 A HA 0.794 5.114 4.320 -0.001 0.000 0.296 147 A C -1.119 176.483 177.584 0.030 0.000 1.062 147 A CA -0.677 51.422 52.037 0.104 0.000 0.686 147 A CB 1.490 20.638 19.000 0.247 0.000 1.282 147 A HN 0.439 nan 8.150 nan 0.000 0.404 148 E N -0.075 120.085 120.200 -0.067 0.000 2.288 148 E HA 0.755 5.104 4.350 -0.001 0.000 0.268 148 E C -0.556 175.995 176.600 -0.083 0.000 0.885 148 E CA -0.799 55.574 56.400 -0.044 0.000 0.767 148 E CB 2.476 32.147 29.700 -0.048 0.000 1.220 148 E HN 1.228 nan 8.360 nan 0.000 0.427 149 A N 2.092 124.904 122.820 -0.013 0.000 2.589 149 A HA 0.526 4.846 4.320 -0.001 0.000 0.296 149 A C -1.529 176.079 177.584 0.041 0.000 1.062 149 A CA -0.663 51.373 52.037 -0.001 0.000 0.686 149 A CB 1.839 20.860 19.000 0.035 0.000 1.282 149 A HN 0.627 nan 8.150 nan 0.000 0.404 150 E N 0.734 120.962 120.200 0.046 0.000 2.210 150 E HA 0.671 5.020 4.350 -0.001 0.000 0.266 150 E C -1.518 175.145 176.600 0.106 0.000 0.883 150 E CA -0.647 55.794 56.400 0.070 0.000 0.761 150 E CB 1.453 31.183 29.700 0.049 0.000 1.156 150 E HN 0.896 nan 8.360 nan 0.000 0.412 151 L N 1.176 122.481 121.223 0.137 0.000 2.469 151 L HA 0.681 5.021 4.340 -0.001 0.000 0.256 151 L C -1.438 175.533 176.870 0.168 0.000 1.006 151 L CA -0.882 54.079 54.840 0.202 0.000 0.832 151 L CB 1.933 44.191 42.059 0.332 0.000 1.421 151 L HN 0.339 nan 8.230 nan 0.000 0.410 152 K N 1.315 121.830 120.400 0.192 0.000 2.463 152 K HA 0.909 5.229 4.320 -0.001 0.000 0.255 152 K C -1.452 175.234 176.600 0.144 0.000 0.942 152 K CA -0.436 55.943 56.287 0.154 0.000 0.814 152 K CB 1.944 34.523 32.500 0.131 0.000 1.122 152 K HN 1.054 nan 8.250 nan 0.000 0.425 153 A N 4.137 127.017 122.820 0.101 0.000 2.423 153 A HA 0.692 5.012 4.320 -0.001 0.000 0.304 153 A C -1.329 176.341 177.584 0.143 0.000 1.104 153 A CA -0.867 51.198 52.037 0.047 0.000 0.757 153 A CB 1.638 20.555 19.000 -0.138 0.000 1.313 153 A HN 0.760 nan 8.150 nan 0.000 0.423 154 M N 2.531 122.227 119.600 0.160 0.000 2.311 154 M HA 0.455 4.934 4.480 -0.001 0.000 0.325 154 M C -1.426 175.001 176.300 0.212 0.000 1.061 154 M CA -0.770 54.652 55.300 0.204 0.000 0.957 154 M CB 0.901 33.616 32.600 0.192 0.000 1.646 154 M HN 0.566 nan 8.290 nan 0.000 0.434 155 I N 3.675 124.375 120.570 0.218 0.000 2.395 155 I HA 0.502 4.671 4.170 -0.001 0.000 0.289 155 I C 0.080 176.343 176.117 0.243 0.000 1.023 155 I CA -0.235 61.195 61.300 0.217 0.000 1.350 155 I CB 0.745 38.906 38.000 0.268 0.000 1.409 155 I HN 0.760 nan 8.210 nan 0.000 0.507 156 A N 5.177 128.131 122.820 0.223 0.000 2.455 156 A HA 0.505 4.825 4.320 -0.001 0.000 0.300 156 A C -0.418 177.250 177.584 0.141 0.000 1.040 156 A CA -0.692 51.474 52.037 0.215 0.000 0.697 156 A CB 1.335 20.527 19.000 0.320 0.000 1.265 156 A HN 0.651 nan 8.150 nan 0.000 0.407 157 E N 1.522 121.788 120.200 0.110 0.000 2.417 157 E HA 0.141 4.491 4.350 -0.001 0.000 0.261 157 E C 0.418 177.047 176.600 0.048 0.000 1.000 157 E CA 0.195 56.623 56.400 0.047 0.000 0.919 157 E CB 0.284 30.005 29.700 0.034 0.000 0.955 157 E HN 0.504 nan 8.360 nan 0.000 0.455 158 R N 3.482 123.987 120.500 0.009 0.000 2.522 158 R HA 0.058 4.398 4.340 -0.001 0.000 0.284 158 R C -0.064 176.243 176.300 0.012 0.000 1.032 158 R CA 0.417 56.521 56.100 0.007 0.000 1.049 158 R CB 0.275 30.554 30.300 -0.035 0.000 0.956 158 R HN 0.803 nan 8.270 nan 0.000 0.422 159 E N 0.000 120.217 120.200 0.028 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 159 E CA 0.000 56.411 56.400 0.019 0.000 0.976 159 E CB 0.000 29.714 29.700 0.023 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440