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 3h0d_1_B DATA FIRST_RESID 3 DATA SEQUENCE NISDIIEQYL KQVLNXSDQD IVEIKRSEIA NKFRCVPSQI NYVINTRFTL DATA SEQUENCE ERGYIVESKR GGGGYIRIXK VKTKSEAQLI DQLLELIDHR ISQSSAEDVI DATA SEQUENCE KRLXEEKVIS EREAKXXLSV XDRSVLYIDL PERDELRARX LKAXLTSLKY DATA SEQUENCE K 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.518 175.510 0.014 0.000 1.280 3 N CA 0.000 53.060 53.050 0.016 0.000 0.885 3 N CB 0.000 38.498 38.487 0.018 0.000 1.341 4 I N 0.961 121.538 120.570 0.011 0.000 2.065 4 I HA -0.300 3.870 4.170 -0.001 0.000 0.236 4 I C 2.140 178.239 176.117 -0.029 0.000 1.028 4 I CA 1.611 62.911 61.300 -0.002 0.000 1.299 4 I CB -1.525 36.477 38.000 0.004 0.000 1.015 4 I HN 0.584 nan 8.210 nan 0.000 0.396 5 S N 0.636 116.347 115.700 0.018 0.000 2.381 5 S HA -0.249 4.220 4.470 -0.001 0.000 0.230 5 S C 1.660 176.260 174.600 0.000 0.000 1.052 5 S CA 1.857 60.086 58.200 0.048 0.000 1.068 5 S CB -0.433 62.865 63.200 0.164 0.000 0.918 5 S HN 0.461 nan 8.310 nan 0.000 0.448 6 D N 1.010 121.410 120.400 0.001 0.000 2.117 6 D HA -0.012 4.628 4.640 -0.001 0.000 0.197 6 D C 1.903 178.193 176.300 -0.017 0.000 0.987 6 D CA 0.781 54.776 54.000 -0.008 0.000 0.829 6 D CB -0.350 40.452 40.800 0.003 0.000 0.961 6 D HN 0.361 nan 8.370 nan 0.000 0.460 7 I N 0.851 121.401 120.570 -0.034 0.000 2.099 7 I HA -0.268 3.902 4.170 -0.001 0.000 0.239 7 I C 2.480 178.508 176.117 -0.150 0.000 1.066 7 I CA 0.884 62.160 61.300 -0.040 0.000 1.324 7 I CB -0.251 37.737 38.000 -0.020 0.000 1.037 7 I HN -0.045 nan 8.210 nan 0.000 0.401 8 I N 0.546 120.885 120.570 -0.386 0.000 2.194 8 I HA -0.353 3.817 4.170 -0.001 0.000 0.246 8 I C 2.651 178.718 176.117 -0.084 0.000 1.093 8 I CA 1.750 62.744 61.300 -0.510 0.000 1.355 8 I CB -0.553 37.183 38.000 -0.440 0.000 1.046 8 I HN 0.363 nan 8.210 nan 0.000 0.413 9 E N 0.945 121.147 120.200 0.003 0.000 2.085 9 E HA -0.297 4.052 4.350 -0.001 0.000 0.194 9 E C 2.172 178.850 176.600 0.129 0.000 0.994 9 E CA 1.562 58.035 56.400 0.122 0.000 0.801 9 E CB -0.001 29.696 29.700 -0.005 0.000 0.743 9 E HN 0.574 nan 8.360 nan 0.000 0.453 10 Q N -0.678 119.173 119.800 0.084 0.000 2.016 10 Q HA -0.198 4.141 4.340 -0.001 0.000 0.200 10 Q C 2.127 178.228 176.000 0.169 0.000 0.978 10 Q CA 1.565 57.434 55.803 0.109 0.000 0.833 10 Q CB -0.443 28.354 28.738 0.098 0.000 0.895 10 Q HN 0.393 nan 8.270 nan 0.000 0.427 11 Y N 1.731 122.075 120.300 0.072 0.000 2.114 11 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 11 Y C 1.758 177.718 175.900 0.099 0.000 1.165 11 Y CA 1.472 59.652 58.100 0.133 0.000 1.148 11 Y CB -0.390 38.240 38.460 0.283 0.000 0.972 11 Y HN 0.023 nan 8.280 nan 0.000 0.504 12 L N -0.149 121.020 121.223 -0.090 0.000 2.056 12 L HA -0.218 4.122 4.340 -0.001 0.000 0.207 12 L C 2.490 179.297 176.870 -0.105 0.000 1.078 12 L CA 1.717 56.413 54.840 -0.240 0.000 0.749 12 L CB -0.504 41.428 42.059 -0.212 0.000 0.901 12 L HN 0.133 nan 8.230 nan 0.000 0.433 13 K N -0.140 120.302 120.400 0.070 0.000 2.103 13 K HA -0.202 4.117 4.320 -0.001 0.000 0.204 13 K C 2.148 178.783 176.600 0.058 0.000 1.052 13 K CA 1.323 57.681 56.287 0.118 0.000 0.945 13 K CB -0.097 32.493 32.500 0.150 0.000 0.722 13 K HN 0.435 nan 8.250 nan 0.000 0.443 14 Q N 1.274 121.096 119.800 0.037 0.000 2.020 14 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 14 Q C 2.017 178.015 176.000 -0.003 0.000 0.982 14 Q CA 2.020 57.845 55.803 0.038 0.000 0.838 14 Q CB -0.569 28.218 28.738 0.080 0.000 0.899 14 Q HN 0.231 nan 8.270 nan 0.000 0.423 15 V N -0.525 119.339 119.914 -0.083 0.000 3.078 15 V HA -0.104 4.015 4.120 -0.001 0.000 0.265 15 V C 1.880 177.934 176.094 -0.067 0.000 1.122 15 V CA 1.137 63.376 62.300 -0.101 0.000 1.141 15 V CB -0.337 31.351 31.823 -0.225 0.000 0.735 15 V HN 0.419 nan 8.190 nan 0.000 0.498 16 L N 1.009 122.209 121.223 -0.038 0.000 2.446 16 L HA 0.334 4.674 4.340 -0.001 0.000 0.219 16 L C 1.106 177.995 176.870 0.032 0.000 1.116 16 L CA 0.809 55.652 54.840 0.005 0.000 0.844 16 L CB -1.228 40.865 42.059 0.057 0.000 0.970 16 L HN 0.650 nan 8.230 nan 0.000 0.457 20 D N 0.977 121.376 120.400 -0.002 0.000 2.350 20 D HA 0.087 4.727 4.640 -0.001 0.000 0.213 20 D C 0.909 177.208 176.300 -0.002 0.000 1.031 20 D CA 0.634 54.634 54.000 -0.001 0.000 0.861 20 D CB 0.306 41.105 40.800 -0.002 0.000 0.926 20 D HN 0.476 nan 8.370 nan 0.000 0.520 21 Q N 0.462 120.260 119.800 -0.004 0.000 2.198 21 Q HA 0.052 4.391 4.340 -0.001 0.000 0.209 21 Q C -0.699 175.301 176.000 -0.000 0.000 0.848 21 Q CA -0.210 55.590 55.803 -0.005 0.000 0.974 21 Q CB 0.789 29.521 28.738 -0.010 0.000 1.115 21 Q HN 0.064 nan 8.270 nan 0.000 0.494 22 D N 1.424 121.828 120.400 0.006 0.000 2.890 22 D HA -0.214 4.426 4.640 -0.001 0.000 0.226 22 D C -0.614 175.699 176.300 0.023 0.000 1.207 22 D CA 1.099 55.111 54.000 0.020 0.000 0.764 22 D CB -0.786 40.026 40.800 0.019 0.000 0.948 22 D HN 0.398 nan 8.370 nan 0.000 0.404 23 I N -0.251 120.322 120.570 0.006 0.000 2.775 23 I HA 0.464 4.633 4.170 -0.001 0.000 0.295 23 I C -1.520 174.574 176.117 -0.038 0.000 1.287 23 I CA -0.917 60.377 61.300 -0.010 0.000 1.029 23 I CB 2.459 40.446 38.000 -0.021 0.000 1.282 23 I HN -0.065 nan 8.210 nan 0.000 0.426 24 V N 6.557 126.433 119.914 -0.062 0.000 2.760 24 V HA 0.615 4.735 4.120 -0.001 0.000 0.309 24 V C -1.440 174.594 176.094 -0.101 0.000 1.077 24 V CA -0.048 62.193 62.300 -0.098 0.000 0.910 24 V CB 2.096 33.831 31.823 -0.147 0.000 1.008 24 V HN 0.885 nan 8.190 nan 0.000 0.424 25 E N 5.150 125.294 120.200 -0.094 0.000 2.266 25 E HA 0.774 5.124 4.350 -0.001 0.000 0.268 25 E C -1.214 175.359 176.600 -0.044 0.000 0.879 25 E CA -0.732 55.618 56.400 -0.082 0.000 0.762 25 E CB 2.252 31.866 29.700 -0.143 0.000 1.199 25 E HN 0.838 nan 8.360 nan 0.000 0.422 26 I N -0.961 119.613 120.570 0.008 0.000 3.195 26 I HA 0.562 4.732 4.170 -0.001 0.000 0.313 26 I C -1.437 174.733 176.117 0.088 0.000 1.237 26 I CA -1.121 60.204 61.300 0.041 0.000 0.963 26 I CB 2.159 40.178 38.000 0.032 0.000 1.278 26 I HN 0.134 nan 8.210 nan 0.000 0.460 27 K N 2.971 123.422 120.400 0.086 0.000 2.316 27 K HA 0.359 4.678 4.320 -0.001 0.000 0.267 27 K C 0.466 177.112 176.600 0.076 0.000 1.025 27 K CA -0.535 55.804 56.287 0.087 0.000 0.896 27 K CB 2.089 34.633 32.500 0.073 0.000 1.124 27 K HN 0.702 nan 8.250 nan 0.000 0.451 28 R N 1.470 122.007 120.500 0.063 0.000 2.113 28 R HA -0.204 4.135 4.340 -0.001 0.000 0.244 28 R C 1.375 177.713 176.300 0.064 0.000 1.142 28 R CA 2.331 58.465 56.100 0.057 0.000 0.953 28 R CB 0.113 30.434 30.300 0.036 0.000 0.860 28 R HN 0.485 nan 8.270 nan 0.000 0.438 29 S N 0.240 115.971 115.700 0.052 0.000 2.368 29 S HA -0.153 4.316 4.470 -0.001 0.000 0.225 29 S C 1.620 176.254 174.600 0.056 0.000 1.030 29 S CA 1.412 59.640 58.200 0.048 0.000 0.999 29 S CB -0.240 62.981 63.200 0.035 0.000 0.844 29 S HN 0.362 nan 8.310 nan 0.000 0.459 30 E N 1.292 121.528 120.200 0.060 0.000 2.023 30 E HA -0.118 4.232 4.350 -0.001 0.000 0.196 30 E C 1.990 178.640 176.600 0.084 0.000 1.003 30 E CA 1.128 57.564 56.400 0.060 0.000 0.809 30 E CB -0.311 29.428 29.700 0.065 0.000 0.755 30 E HN 0.269 nan 8.360 nan 0.000 0.449 31 I N 0.723 121.375 120.570 0.136 0.000 2.127 31 I HA -0.278 3.891 4.170 -0.001 0.000 0.241 31 I C 2.313 178.579 176.117 0.248 0.000 1.075 31 I CA 1.610 63.054 61.300 0.240 0.000 1.334 31 I CB -1.659 36.498 38.000 0.262 0.000 1.040 31 I HN 0.139 nan 8.210 nan 0.000 0.405 32 A N 0.257 123.177 122.820 0.166 0.000 2.139 32 A HA -0.247 4.072 4.320 -0.001 0.000 0.221 32 A C 2.066 179.719 177.584 0.114 0.000 1.159 32 A CA 2.193 54.314 52.037 0.141 0.000 0.662 32 A CB -0.932 18.121 19.000 0.088 0.000 0.796 32 A HN 0.535 nan 8.150 nan 0.000 0.463 33 N N -1.021 117.728 118.700 0.081 0.000 2.432 33 N HA 0.007 4.746 4.740 -0.001 0.000 0.174 33 N C 1.599 177.094 175.510 -0.025 0.000 1.037 33 N CA 0.985 54.053 53.050 0.029 0.000 0.892 33 N CB -0.121 38.375 38.487 0.014 0.000 1.049 33 N HN 0.476 nan 8.380 nan 0.000 0.442 34 K N -0.847 119.514 120.400 -0.066 0.000 2.217 34 K HA -0.007 4.312 4.320 -0.001 0.000 0.202 34 K C 0.086 176.406 176.600 -0.466 0.000 1.051 34 K CA 1.002 57.112 56.287 -0.296 0.000 0.952 34 K CB 0.019 32.258 32.500 -0.435 0.000 0.736 34 K HN 0.183 nan 8.250 nan 0.000 0.453 35 F N 0.571 120.494 119.950 -0.045 0.000 2.661 35 F HA 0.250 4.777 4.527 -0.001 0.000 0.306 35 F C -0.219 175.571 175.800 -0.017 0.000 1.094 35 F CA -0.793 57.185 58.000 -0.037 0.000 1.254 35 F CB 0.566 39.554 39.000 -0.018 0.000 1.040 35 F HN -0.088 nan 8.300 nan 0.000 0.562 36 R N 1.822 122.388 120.500 0.109 0.000 2.557 36 R HA -0.219 4.121 4.340 -0.001 0.000 0.289 36 R C -1.484 174.865 176.300 0.082 0.000 1.001 36 R CA 0.365 56.507 56.100 0.070 0.000 0.869 36 R CB -1.851 28.471 30.300 0.038 0.000 2.320 36 R HN 0.474 nan 8.270 nan 0.000 0.517 37 C N 0.912 120.256 119.300 0.074 0.000 3.249 37 C HA 0.620 5.080 4.460 -0.001 0.000 0.358 37 C C 0.742 175.760 174.990 0.046 0.000 1.187 37 C CA -0.922 58.129 59.018 0.055 0.000 1.170 37 C CB 0.319 28.097 27.740 0.063 0.000 1.478 37 C HN 1.223 nan 8.230 nan 0.000 0.508 38 V N -0.309 119.622 119.914 0.029 0.000 3.061 38 V HA 0.294 4.414 4.120 -0.001 0.000 0.306 38 V C -0.637 175.479 176.094 0.037 0.000 1.118 38 V CA 0.519 62.834 62.300 0.026 0.000 1.231 38 V CB -0.186 31.645 31.823 0.013 0.000 0.956 38 V HN 0.957 nan 8.190 nan 0.000 0.499 39 P HA -0.098 nan 4.420 nan 0.000 0.222 39 P C 1.755 179.081 177.300 0.043 0.000 1.147 39 P CA 1.627 64.752 63.100 0.042 0.000 0.790 39 P CB 0.257 31.977 31.700 0.034 0.000 0.780 40 S N -0.642 115.080 115.700 0.037 0.000 2.507 40 S HA -0.149 4.321 4.470 -0.001 0.000 0.235 40 S C 2.086 176.728 174.600 0.069 0.000 0.988 40 S CA 0.930 59.157 58.200 0.045 0.000 0.944 40 S CB -0.696 62.523 63.200 0.032 0.000 0.762 40 S HN 0.045 nan 8.310 nan 0.000 0.526 41 Q N 1.420 121.256 119.800 0.060 0.000 2.050 41 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 41 Q C 1.803 177.872 176.000 0.115 0.000 0.980 41 Q CA 1.775 57.625 55.803 0.078 0.000 0.840 41 Q CB -0.358 28.410 28.738 0.049 0.000 0.898 41 Q HN 0.503 nan 8.270 nan 0.000 0.424 42 I N 0.833 121.449 120.570 0.077 0.000 2.264 42 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 42 I C 1.536 177.691 176.117 0.065 0.000 1.111 42 I CA 1.442 62.778 61.300 0.059 0.000 1.382 42 I CB -1.500 36.526 38.000 0.042 0.000 1.060 42 I HN 0.298 nan 8.210 nan 0.000 0.418 43 N N 0.388 119.134 118.700 0.077 0.000 2.142 43 N HA -0.227 4.512 4.740 -0.001 0.000 0.186 43 N C 1.886 177.453 175.510 0.095 0.000 1.023 43 N CA 1.039 54.131 53.050 0.070 0.000 0.852 43 N CB -0.545 37.981 38.487 0.066 0.000 0.998 43 N HN 0.323 nan 8.380 nan 0.000 0.424 44 Y N 1.478 121.788 120.300 0.016 0.000 2.070 44 Y HA -0.218 4.332 4.550 -0.000 0.000 0.280 44 Y C 2.137 178.055 175.900 0.030 0.000 1.148 44 Y CA 1.244 59.354 58.100 0.017 0.000 1.125 44 Y CB -0.660 37.804 38.460 0.008 0.000 0.975 44 Y HN -0.163 nan 8.280 nan 0.000 0.492 45 V N 0.648 120.609 119.914 0.078 0.000 2.317 45 V HA -0.375 3.745 4.120 -0.001 0.000 0.251 45 V C 2.427 178.568 176.094 0.078 0.000 1.065 45 V CA 2.312 64.634 62.300 0.036 0.000 1.049 45 V CB -0.697 31.194 31.823 0.112 0.000 0.651 45 V HN 0.483 nan 8.190 nan 0.000 0.450 46 I N 0.052 120.679 120.570 0.094 0.000 2.286 46 I HA -0.147 4.022 4.170 -0.001 0.000 0.245 46 I C 2.133 178.290 176.117 0.066 0.000 1.104 46 I CA 1.214 62.604 61.300 0.151 0.000 1.397 46 I CB -0.425 37.590 38.000 0.025 0.000 1.072 46 I HN 0.363 nan 8.210 nan 0.000 0.417 47 N N -0.144 118.539 118.700 -0.028 0.000 2.459 47 N HA -0.086 4.653 4.740 -0.001 0.000 0.181 47 N C 1.623 177.052 175.510 -0.136 0.000 1.046 47 N CA 1.095 54.110 53.050 -0.059 0.000 0.904 47 N CB 0.013 38.468 38.487 -0.054 0.000 0.964 47 N HN 0.287 nan 8.380 nan 0.000 0.444 48 T N 0.341 114.750 114.554 -0.243 0.000 3.046 48 T HA 0.152 4.501 4.350 -0.001 0.000 0.242 48 T C 1.655 176.212 174.700 -0.239 0.000 1.018 48 T CA 0.364 62.270 62.100 -0.323 0.000 1.131 48 T CB 0.580 69.050 68.868 -0.663 0.000 0.904 48 T HN 0.149 nan 8.240 nan 0.000 0.459 49 R N -0.228 120.121 120.500 -0.252 0.000 2.316 49 R HA 0.250 4.590 4.340 -0.001 0.000 0.201 49 R C -0.213 175.705 176.300 -0.636 0.000 0.888 49 R CA 0.199 56.030 56.100 -0.449 0.000 1.041 49 R CB -0.104 29.793 30.300 -0.672 0.000 1.115 49 R HN 0.327 nan 8.270 nan 0.000 0.559 50 F N 2.833 122.676 119.950 -0.180 0.000 2.461 50 F HA 0.241 4.767 4.527 -0.001 0.000 0.321 50 F C 0.572 176.387 175.800 0.026 0.000 1.203 50 F CA -0.614 57.260 58.000 -0.209 0.000 1.238 50 F CB 0.630 39.398 39.000 -0.386 0.000 1.528 50 F HN -0.167 nan 8.300 nan 0.000 0.554 51 T N -2.827 111.844 114.554 0.194 0.000 2.944 51 T HA 0.357 4.707 4.350 -0.001 0.000 0.284 51 T C 1.057 175.853 174.700 0.161 0.000 1.010 51 T CA -0.740 61.445 62.100 0.141 0.000 1.025 51 T CB 1.630 70.530 68.868 0.054 0.000 1.079 51 T HN 0.161 nan 8.240 nan 0.000 0.516 52 L N 0.625 121.906 121.223 0.097 0.000 2.129 52 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 52 L C 2.740 179.628 176.870 0.032 0.000 1.087 52 L CA 1.810 56.688 54.840 0.063 0.000 0.757 52 L CB -0.863 41.220 42.059 0.040 0.000 0.896 52 L HN 0.823 nan 8.230 nan 0.000 0.434 53 E N -1.027 119.190 120.200 0.029 0.000 2.106 53 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 53 E C 2.027 178.623 176.600 -0.007 0.000 0.984 53 E CA 0.677 57.080 56.400 0.005 0.000 0.806 53 E CB -0.015 29.686 29.700 0.002 0.000 0.750 53 E HN 0.451 nan 8.360 nan 0.000 0.458 54 R N -0.492 120.024 120.500 0.026 0.000 2.323 54 R HA 0.039 4.379 4.340 -0.001 0.000 0.198 54 R C 0.898 177.103 176.300 -0.158 0.000 0.988 54 R CA 0.603 56.709 56.100 0.010 0.000 1.041 54 R CB 0.465 30.839 30.300 0.125 0.000 0.926 54 R HN 0.228 nan 8.270 nan 0.000 0.476 55 G N 0.206 108.909 108.800 -0.162 0.000 2.131 55 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.201 55 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.201 55 G C -0.518 174.119 174.900 -0.439 0.000 1.000 55 G CA -0.496 44.417 45.100 -0.312 0.000 0.680 55 G HN 0.261 nan 8.290 nan 0.000 0.514 56 Y N -0.506 119.830 120.300 0.061 0.000 2.429 56 Y HA 0.751 5.301 4.550 -0.000 0.000 0.342 56 Y C 0.728 176.669 175.900 0.068 0.000 1.004 56 Y CA -1.253 56.904 58.100 0.095 0.000 1.075 56 Y CB 1.517 40.101 38.460 0.207 0.000 1.214 56 Y HN 0.097 nan 8.280 nan 0.000 0.455 57 I N 3.531 124.225 120.570 0.206 0.000 2.404 57 I HA 0.494 4.664 4.170 -0.001 0.000 0.293 57 I C -1.013 175.173 176.117 0.114 0.000 0.992 57 I CA -0.981 60.393 61.300 0.124 0.000 1.149 57 I CB 1.541 39.586 38.000 0.075 0.000 1.315 57 I HN 0.271 nan 8.210 nan 0.000 0.446 58 V N 5.644 125.610 119.914 0.085 0.000 2.628 58 V HA 0.512 4.631 4.120 -0.001 0.000 0.306 58 V C -0.418 175.703 176.094 0.046 0.000 1.045 58 V CA -0.642 61.690 62.300 0.054 0.000 0.905 58 V CB 2.056 33.902 31.823 0.038 0.000 0.997 58 V HN 0.715 nan 8.190 nan 0.000 0.436 59 E N 1.508 121.740 120.200 0.053 0.000 2.356 59 E HA 0.755 5.105 4.350 -0.001 0.000 0.275 59 E C -1.107 175.524 176.600 0.050 0.000 0.904 59 E CA -0.524 55.912 56.400 0.061 0.000 0.757 59 E CB 2.623 32.387 29.700 0.106 0.000 1.232 59 E HN 0.881 nan 8.360 nan 0.000 0.442 60 S N 1.623 117.294 115.700 -0.048 0.000 2.705 60 S HA 0.734 5.204 4.470 -0.001 0.000 0.280 60 S C -1.108 173.270 174.600 -0.369 0.000 1.174 60 S CA -0.988 57.084 58.200 -0.213 0.000 0.823 60 S CB 2.257 65.377 63.200 -0.134 0.000 1.162 60 S HN 0.380 nan 8.310 nan 0.000 0.487 61 K N 0.087 120.170 120.400 -0.529 0.000 2.570 61 K HA 0.435 4.754 4.320 -0.001 0.000 0.256 61 K C -1.074 175.341 176.600 -0.309 0.000 0.939 61 K CA -0.478 55.555 56.287 -0.422 0.000 0.833 61 K CB 1.909 34.072 32.500 -0.563 0.000 1.318 61 K HN 0.693 nan 8.250 nan 0.000 0.433 62 R N 0.473 120.873 120.500 -0.168 0.000 2.542 62 R HA 0.648 4.988 4.340 -0.001 0.000 0.227 62 R C 0.122 176.374 176.300 -0.081 0.000 1.257 62 R CA 0.738 56.775 56.100 -0.105 0.000 1.053 62 R CB 0.177 30.438 30.300 -0.066 0.000 1.463 62 R HN 0.885 nan 8.270 nan 0.000 0.550 63 G N -1.386 107.387 108.800 -0.045 0.000 2.829 63 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.628 63 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.628 63 G C -0.030 174.862 174.900 -0.013 0.000 1.412 63 G CA -0.782 44.303 45.100 -0.025 0.000 0.864 63 G HN 0.755 nan 8.290 nan 0.000 0.544 64 G N -1.038 107.763 108.800 0.001 0.000 2.441 64 G HA2 0.601 4.561 3.960 -0.001 0.000 0.243 64 G HA3 0.601 4.561 3.960 -0.001 0.000 0.243 64 G C 1.552 176.470 174.900 0.030 0.000 1.281 64 G CA 1.593 46.702 45.100 0.014 0.000 0.854 64 G HN 2.593 nan 8.290 nan 0.000 0.560 65 G N 0.493 109.320 108.800 0.046 0.000 2.160 65 G HA2 0.077 4.037 3.960 -0.001 0.000 0.251 65 G HA3 0.077 4.037 3.960 -0.001 0.000 0.251 65 G C 0.857 175.839 174.900 0.138 0.000 1.008 65 G CA 0.666 45.816 45.100 0.085 0.000 0.724 65 G HN 1.463 nan 8.290 nan 0.000 0.514 66 G N -0.832 108.005 108.800 0.061 0.000 2.588 66 G HA2 0.828 4.788 3.960 -0.001 0.000 0.278 66 G HA3 0.828 4.788 3.960 -0.001 0.000 0.278 66 G C -0.275 174.664 174.900 0.065 0.000 1.307 66 G CA 0.064 45.136 45.100 -0.048 0.000 1.016 66 G HN 1.797 nan 8.290 nan 0.000 0.503 67 Y N -3.537 116.761 120.300 -0.004 0.000 2.891 67 Y HA 0.598 5.147 4.550 -0.001 0.000 0.361 67 Y C -1.467 174.424 175.900 -0.015 0.000 1.255 67 Y CA -1.519 56.576 58.100 -0.008 0.000 1.103 67 Y CB 0.773 39.227 38.460 -0.010 0.000 1.454 67 Y HN 0.498 nan 8.280 nan 0.000 0.449 68 I N 2.203 122.935 120.570 0.270 0.000 2.498 68 I HA 0.534 4.704 4.170 -0.001 0.000 0.290 68 I C -0.838 175.406 176.117 0.213 0.000 1.032 68 I CA -0.843 60.554 61.300 0.161 0.000 1.073 68 I CB 2.176 40.196 38.000 0.033 0.000 1.251 68 I HN 0.660 nan 8.210 nan 0.000 0.426 69 R N 7.243 127.859 120.500 0.194 0.000 2.439 69 R HA 0.722 5.062 4.340 -0.001 0.000 0.310 69 R C -1.430 174.876 176.300 0.010 0.000 0.955 69 R CA -0.392 55.757 56.100 0.081 0.000 0.853 69 R CB 1.333 31.702 30.300 0.114 0.000 1.171 69 R HN 0.614 nan 8.270 nan 0.000 0.449 73 V N 5.755 125.610 119.914 -0.098 0.000 2.458 73 V HA 0.086 4.206 4.120 -0.001 0.000 0.287 73 V C 0.317 176.366 176.094 -0.075 0.000 1.009 73 V CA 0.271 62.531 62.300 -0.067 0.000 1.091 73 V CB -0.268 31.515 31.823 -0.067 0.000 0.960 73 V HN 0.678 nan 8.190 nan 0.000 0.476 74 K N 2.771 123.144 120.400 -0.045 0.000 2.211 74 K HA 0.584 4.904 4.320 -0.001 0.000 0.275 74 K C -0.330 176.250 176.600 -0.034 0.000 1.024 74 K CA -0.453 55.809 56.287 -0.040 0.000 0.887 74 K CB 1.657 34.142 32.500 -0.025 0.000 1.084 74 K HN 0.470 nan 8.250 nan 0.000 0.463 75 T N 1.971 116.503 114.554 -0.036 0.000 2.823 75 T HA 0.205 4.555 4.350 -0.001 0.000 0.279 75 T C 0.442 175.128 174.700 -0.023 0.000 0.998 75 T CA -0.763 61.319 62.100 -0.029 0.000 0.994 75 T CB 1.036 69.883 68.868 -0.034 0.000 0.960 75 T HN 0.690 nan 8.240 nan 0.000 0.448 76 K N 2.481 122.871 120.400 -0.017 0.000 1.984 76 K HA 0.085 4.405 4.320 -0.001 0.000 0.209 76 K C 1.040 177.632 176.600 -0.014 0.000 1.046 76 K CA 0.775 57.054 56.287 -0.014 0.000 0.934 76 K CB -0.361 32.133 32.500 -0.010 0.000 0.717 76 K HN 0.539 nan 8.250 nan 0.000 0.438 77 S N -0.195 115.497 115.700 -0.013 0.000 2.593 77 S HA 0.303 4.773 4.470 -0.001 0.000 0.297 77 S C 0.774 175.364 174.600 -0.017 0.000 1.112 77 S CA -0.906 57.286 58.200 -0.013 0.000 1.043 77 S CB 2.181 65.376 63.200 -0.009 0.000 1.054 77 S HN 0.252 nan 8.310 nan 0.000 0.516 78 E N 1.441 121.630 120.200 -0.019 0.000 2.051 78 E HA -0.080 4.269 4.350 -0.001 0.000 0.192 78 E C 2.219 178.806 176.600 -0.022 0.000 0.991 78 E CA 1.362 57.747 56.400 -0.025 0.000 0.799 78 E CB -0.543 29.140 29.700 -0.030 0.000 0.748 78 E HN 0.856 nan 8.360 nan 0.000 0.449 79 A N 0.756 123.566 122.820 -0.016 0.000 1.948 79 A HA -0.299 4.020 4.320 -0.001 0.000 0.220 79 A C 2.135 179.715 177.584 -0.007 0.000 1.177 79 A CA 1.892 53.924 52.037 -0.009 0.000 0.636 79 A CB -0.622 18.378 19.000 0.001 0.000 0.815 79 A HN 0.379 nan 8.150 nan 0.000 0.449 80 Q N -1.115 118.680 119.800 -0.008 0.000 2.172 80 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 80 Q C 1.981 177.973 176.000 -0.013 0.000 0.964 80 Q CA 1.274 57.072 55.803 -0.008 0.000 0.855 80 Q CB -0.150 28.583 28.738 -0.008 0.000 0.918 80 Q HN 0.563 nan 8.270 nan 0.000 0.444 81 L N 0.738 121.950 121.223 -0.018 0.000 2.083 81 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 81 L C 1.933 178.790 176.870 -0.021 0.000 1.083 81 L CA 1.550 56.375 54.840 -0.024 0.000 0.752 81 L CB -0.377 41.663 42.059 -0.031 0.000 0.899 81 L HN 0.247 nan 8.230 nan 0.000 0.433 82 I N -0.494 120.065 120.570 -0.019 0.000 2.252 82 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 82 I C 2.071 178.183 176.117 -0.008 0.000 1.102 82 I CA 1.312 62.603 61.300 -0.016 0.000 1.385 82 I CB -0.467 37.523 38.000 -0.017 0.000 1.064 82 I HN 0.294 nan 8.210 nan 0.000 0.414 83 D N 0.414 120.811 120.400 -0.004 0.000 2.144 83 D HA -0.205 4.434 4.640 -0.001 0.000 0.199 83 D C 2.202 178.501 176.300 -0.001 0.000 0.984 83 D CA 1.287 55.288 54.000 0.001 0.000 0.834 83 D CB -0.141 40.661 40.800 0.002 0.000 0.955 83 D HN 0.479 nan 8.370 nan 0.000 0.465 84 Q N 0.108 119.905 119.800 -0.006 0.000 2.050 84 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 84 Q C 2.567 178.563 176.000 -0.006 0.000 0.980 84 Q CA 0.785 56.584 55.803 -0.006 0.000 0.840 84 Q CB -0.057 28.673 28.738 -0.013 0.000 0.898 84 Q HN 0.307 nan 8.270 nan 0.000 0.424 85 L N 0.220 121.438 121.223 -0.010 0.000 2.141 85 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 85 L C 2.243 179.111 176.870 -0.004 0.000 1.094 85 L CA 0.750 55.585 54.840 -0.009 0.000 0.763 85 L CB -0.429 41.621 42.059 -0.015 0.000 0.908 85 L HN 0.247 nan 8.230 nan 0.000 0.437 86 L N -0.282 120.940 121.223 -0.001 0.000 2.046 86 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 86 L C 2.531 179.406 176.870 0.007 0.000 1.077 86 L CA 1.367 56.209 54.840 0.004 0.000 0.747 86 L CB -0.507 41.556 42.059 0.007 0.000 0.896 86 L HN 0.288 nan 8.230 nan 0.000 0.432 87 E N 0.038 120.242 120.200 0.007 0.000 2.204 87 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 87 E C 2.230 178.837 176.600 0.011 0.000 0.990 87 E CA 0.923 57.329 56.400 0.010 0.000 0.821 87 E CB -0.087 29.618 29.700 0.008 0.000 0.750 87 E HN 0.510 nan 8.360 nan 0.000 0.477 88 L N 0.697 121.924 121.223 0.007 0.000 2.270 88 L HA 0.071 4.411 4.340 -0.001 0.000 0.210 88 L C 0.927 177.801 176.870 0.008 0.000 1.104 88 L CA 0.057 54.901 54.840 0.007 0.000 0.804 88 L CB -0.008 42.053 42.059 0.003 0.000 0.937 88 L HN 0.032 nan 8.230 nan 0.000 0.450 89 I N 0.208 120.781 120.570 0.006 0.000 2.471 89 I HA -0.005 4.165 4.170 -0.001 0.000 0.286 89 I C 0.644 176.770 176.117 0.014 0.000 1.079 89 I CA 0.060 61.362 61.300 0.004 0.000 1.398 89 I CB 0.432 38.430 38.000 -0.003 0.000 1.403 89 I HN 0.034 nan 8.210 nan 0.000 0.530 90 D N 3.578 123.991 120.400 0.021 0.000 2.261 90 D HA -0.024 4.615 4.640 -0.001 0.000 0.289 90 D C 1.130 177.470 176.300 0.066 0.000 1.162 90 D CA 0.263 54.292 54.000 0.048 0.000 1.089 90 D CB 0.270 41.105 40.800 0.058 0.000 1.162 90 D HN 0.597 nan 8.370 nan 0.000 0.521 91 H N -0.247 118.824 119.070 0.001 0.000 2.547 91 H HA 0.115 4.671 4.556 -0.001 0.000 0.272 91 H C -0.003 175.325 175.328 0.001 0.000 0.971 91 H CA 0.288 56.337 56.048 0.002 0.000 1.245 91 H CB 0.784 30.547 29.762 0.001 0.000 1.440 91 H HN 0.187 nan 8.280 nan 0.000 0.540 92 R N 0.338 120.842 120.500 0.007 0.000 2.651 92 R HA 0.527 4.867 4.340 -0.001 0.000 0.278 92 R C -1.982 174.312 176.300 -0.010 0.000 1.010 92 R CA -0.819 55.263 56.100 -0.030 0.000 0.896 92 R CB 1.738 32.051 30.300 0.021 0.000 1.211 92 R HN 0.113 nan 8.270 nan 0.000 0.456 93 I N 2.303 122.860 120.570 -0.023 0.000 2.692 93 I HA 0.322 4.492 4.170 -0.001 0.000 0.293 93 I C -0.587 175.522 176.117 -0.014 0.000 1.200 93 I CA -0.569 60.723 61.300 -0.014 0.000 1.036 93 I CB 2.687 40.678 38.000 -0.016 0.000 1.258 93 I HN 1.067 nan 8.210 nan 0.000 0.421 94 S N 4.797 120.492 115.700 -0.009 0.000 2.655 94 S HA 0.241 4.711 4.470 -0.001 0.000 0.265 94 S C 0.735 175.330 174.600 -0.009 0.000 1.240 94 S CA -0.220 57.975 58.200 -0.009 0.000 0.986 94 S CB 1.544 64.740 63.200 -0.006 0.000 0.985 94 S HN 0.831 nan 8.310 nan 0.000 0.562 95 Q N 0.431 120.226 119.800 -0.008 0.000 2.046 95 Q HA -0.104 4.236 4.340 -0.001 0.000 0.200 95 Q C 2.150 178.145 176.000 -0.008 0.000 0.975 95 Q CA 1.801 57.599 55.803 -0.007 0.000 0.836 95 Q CB -0.443 28.293 28.738 -0.004 0.000 0.896 95 Q HN 0.855 nan 8.270 nan 0.000 0.428 96 S N 0.217 115.912 115.700 -0.008 0.000 2.365 96 S HA -0.185 4.285 4.470 -0.001 0.000 0.225 96 S C 1.984 176.576 174.600 -0.015 0.000 1.039 96 S CA 1.411 59.604 58.200 -0.011 0.000 1.033 96 S CB -0.480 62.713 63.200 -0.011 0.000 0.887 96 S HN 0.370 nan 8.310 nan 0.000 0.447 97 S N 0.960 116.652 115.700 -0.013 0.000 2.402 97 S HA 0.031 4.500 4.470 -0.001 0.000 0.229 97 S C 1.983 176.575 174.600 -0.013 0.000 1.021 97 S CA 0.966 59.158 58.200 -0.013 0.000 0.974 97 S CB -0.383 62.811 63.200 -0.010 0.000 0.800 97 S HN 0.540 nan 8.310 nan 0.000 0.484 98 A N 1.030 123.842 122.820 -0.013 0.000 1.929 98 A HA 0.005 4.325 4.320 -0.001 0.000 0.216 98 A C 1.959 179.535 177.584 -0.014 0.000 1.176 98 A CA 1.252 53.281 52.037 -0.013 0.000 0.628 98 A CB -0.624 18.368 19.000 -0.012 0.000 0.816 98 A HN 0.624 nan 8.150 nan 0.000 0.444 99 E N -0.027 120.164 120.200 -0.014 0.000 2.097 99 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 99 E C 1.291 177.880 176.600 -0.019 0.000 1.000 99 E CA 1.441 57.831 56.400 -0.016 0.000 0.804 99 E CB -0.201 29.490 29.700 -0.015 0.000 0.740 99 E HN 0.532 nan 8.360 nan 0.000 0.454 100 D N -0.180 120.207 120.400 -0.021 0.000 2.178 100 D HA -0.097 4.543 4.640 -0.001 0.000 0.202 100 D C 1.950 178.236 176.300 -0.023 0.000 0.974 100 D CA 0.503 54.489 54.000 -0.023 0.000 0.841 100 D CB -0.032 40.754 40.800 -0.025 0.000 0.953 100 D HN 0.030 nan 8.370 nan 0.000 0.478 101 V N 1.217 121.119 119.914 -0.020 0.000 2.548 101 V HA -0.167 3.953 4.120 -0.001 0.000 0.249 101 V C 2.317 178.397 176.094 -0.023 0.000 1.055 101 V CA 0.791 63.078 62.300 -0.021 0.000 1.065 101 V CB -0.090 31.723 31.823 -0.018 0.000 0.681 101 V HN 0.164 nan 8.190 nan 0.000 0.462 102 I N 0.122 120.680 120.570 -0.021 0.000 2.163 102 I HA -0.180 3.989 4.170 -0.001 0.000 0.240 102 I C 2.423 178.526 176.117 -0.023 0.000 1.081 102 I CA 1.596 62.884 61.300 -0.021 0.000 1.353 102 I CB -1.224 36.765 38.000 -0.018 0.000 1.054 102 I HN 0.313 nan 8.210 nan 0.000 0.407 103 K N 0.343 120.729 120.400 -0.023 0.000 2.044 103 K HA -0.255 4.065 4.320 -0.001 0.000 0.210 103 K C 2.242 178.825 176.600 -0.029 0.000 1.049 103 K CA 1.828 58.100 56.287 -0.024 0.000 0.927 103 K CB -0.245 32.240 32.500 -0.024 0.000 0.713 103 K HN 0.145 nan 8.250 nan 0.000 0.443 104 R N 1.043 121.523 120.500 -0.033 0.000 2.091 104 R HA -0.079 4.261 4.340 -0.001 0.000 0.238 104 R C 0.882 177.157 176.300 -0.041 0.000 1.136 104 R CA 0.836 56.910 56.100 -0.044 0.000 0.959 104 R CB -0.253 30.018 30.300 -0.048 0.000 0.856 104 R HN 0.024 nan 8.270 nan 0.000 0.437 108 E N 2.109 122.288 120.200 -0.036 0.000 2.494 108 E HA 0.030 4.380 4.350 -0.001 0.000 0.193 108 E C -0.357 176.225 176.600 -0.030 0.000 1.074 108 E CA 0.322 56.700 56.400 -0.036 0.000 0.867 108 E CB 0.152 29.826 29.700 -0.043 0.000 0.924 108 E HN 0.191 nan 8.360 nan 0.000 0.502 109 K N -0.090 120.293 120.400 -0.027 0.000 3.071 109 K HA -0.171 4.149 4.320 -0.001 0.000 0.265 109 K C 0.917 177.499 176.600 -0.029 0.000 1.060 109 K CA 0.315 56.586 56.287 -0.025 0.000 0.767 109 K CB -1.979 30.508 32.500 -0.021 0.000 1.241 109 K HN 0.028 nan 8.250 nan 0.000 0.486 110 V N 0.085 119.979 119.914 -0.033 0.000 2.446 110 V HA -0.030 4.090 4.120 -0.001 0.000 0.244 110 V C 1.379 177.449 176.094 -0.040 0.000 1.039 110 V CA 1.795 64.072 62.300 -0.038 0.000 1.045 110 V CB -0.274 31.525 31.823 -0.040 0.000 0.681 110 V HN 0.473 nan 8.190 nan 0.000 0.459 111 I N -2.147 118.401 120.570 -0.035 0.000 3.023 111 I HA 0.734 4.903 4.170 -0.001 0.000 0.312 111 I C 0.041 176.142 176.117 -0.027 0.000 1.056 111 I CA -0.628 60.652 61.300 -0.034 0.000 1.033 111 I CB 2.116 40.097 38.000 -0.032 0.000 1.233 111 I HN 0.086 nan 8.210 nan 0.000 0.462 112 S N 0.519 116.204 115.700 -0.024 0.000 2.722 112 S HA 0.291 4.761 4.470 -0.001 0.000 0.292 112 S C 0.758 175.348 174.600 -0.017 0.000 1.135 112 S CA -0.167 58.022 58.200 -0.019 0.000 1.003 112 S CB 1.756 64.945 63.200 -0.018 0.000 1.067 112 S HN 0.894 nan 8.310 nan 0.000 0.546 113 E N 0.904 121.096 120.200 -0.014 0.000 2.085 113 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 113 E C 2.159 178.753 176.600 -0.011 0.000 0.994 113 E CA 1.245 57.637 56.400 -0.012 0.000 0.801 113 E CB -0.154 29.540 29.700 -0.009 0.000 0.743 113 E HN 0.696 nan 8.360 nan 0.000 0.453 114 R N 0.493 120.987 120.500 -0.011 0.000 2.082 114 R HA -0.204 4.136 4.340 -0.001 0.000 0.234 114 R C 2.148 178.441 176.300 -0.011 0.000 1.136 114 R CA 2.122 58.216 56.100 -0.010 0.000 0.935 114 R CB -0.229 30.066 30.300 -0.010 0.000 0.842 114 R HN 0.286 nan 8.270 nan 0.000 0.430 115 E N 0.068 120.259 120.200 -0.014 0.000 2.085 115 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 115 E C 2.008 178.599 176.600 -0.015 0.000 0.994 115 E CA 1.240 57.630 56.400 -0.016 0.000 0.801 115 E CB -0.194 29.493 29.700 -0.021 0.000 0.743 115 E HN 0.498 nan 8.360 nan 0.000 0.453 116 A N 1.743 124.553 122.820 -0.016 0.000 1.908 116 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 116 A C 1.577 179.154 177.584 -0.012 0.000 1.181 116 A CA 1.124 53.152 52.037 -0.015 0.000 0.627 116 A CB -0.331 18.660 19.000 -0.015 0.000 0.818 116 A HN 0.073 nan 8.150 nan 0.000 0.445 121 S N -0.171 115.528 115.700 -0.002 0.000 2.387 121 S HA 0.015 4.485 4.470 -0.001 0.000 0.226 121 S C 0.905 175.507 174.600 0.004 0.000 1.026 121 S CA 0.809 59.009 58.200 0.001 0.000 0.972 121 S CB -0.052 63.148 63.200 -0.000 0.000 0.814 121 S HN 0.102 nan 8.310 nan 0.000 0.477 125 R N 1.136 121.650 120.500 0.024 0.000 2.120 125 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 125 R C 1.405 177.744 176.300 0.064 0.000 1.123 125 R CA 2.113 58.229 56.100 0.028 0.000 0.975 125 R CB -0.432 29.871 30.300 0.006 0.000 0.866 125 R HN 0.262 nan 8.270 nan 0.000 0.446 126 S N 0.460 116.204 115.700 0.073 0.000 2.447 126 S HA -0.036 4.434 4.470 -0.001 0.000 0.233 126 S C 1.961 176.653 174.600 0.153 0.000 1.006 126 S CA 0.921 59.199 58.200 0.129 0.000 0.957 126 S CB -0.105 63.147 63.200 0.086 0.000 0.773 126 S HN 0.171 nan 8.310 nan 0.000 0.507 127 V N 1.885 121.854 119.914 0.093 0.000 2.331 127 V HA 0.041 4.160 4.120 -0.001 0.000 0.242 127 V C 2.498 178.649 176.094 0.096 0.000 1.034 127 V CA 1.212 63.552 62.300 0.068 0.000 1.027 127 V CB -0.701 31.142 31.823 0.034 0.000 0.667 127 V HN 0.429 nan 8.190 nan 0.000 0.457 128 L N -1.506 119.771 121.223 0.090 0.000 1.989 128 L HA -0.211 4.129 4.340 -0.001 0.000 0.211 128 L C 2.098 179.076 176.870 0.180 0.000 1.071 128 L CA 2.576 57.469 54.840 0.089 0.000 0.749 128 L CB -0.540 41.547 42.059 0.047 0.000 0.890 128 L HN 0.472 nan 8.230 nan 0.000 0.431 129 Y N -0.815 119.482 120.300 -0.005 0.000 3.021 129 Y HA -0.344 4.206 4.550 -0.001 0.000 0.469 129 Y C 0.931 176.829 175.900 -0.003 0.000 1.266 129 Y CA 0.763 58.861 58.100 -0.003 0.000 2.486 129 Y CB -1.195 37.264 38.460 -0.003 0.000 0.892 129 Y HN 0.186 nan 8.280 nan 0.000 0.506 130 I N 1.443 122.017 120.570 0.007 0.000 2.813 130 I HA 0.158 4.328 4.170 -0.001 0.000 0.287 130 I C 0.774 176.823 176.117 -0.113 0.000 1.196 130 I CA -0.131 61.135 61.300 -0.057 0.000 1.421 130 I CB 0.265 38.273 38.000 0.014 0.000 1.365 130 I HN 0.126 nan 8.210 nan 0.000 0.591 131 D N 4.687 125.018 120.400 -0.116 0.000 2.364 131 D HA 0.195 4.835 4.640 -0.001 0.000 0.236 131 D C 0.124 176.389 176.300 -0.057 0.000 1.221 131 D CA 0.127 54.068 54.000 -0.098 0.000 0.891 131 D CB 0.950 41.704 40.800 -0.077 0.000 1.190 131 D HN 0.423 nan 8.370 nan 0.000 0.449 132 L N 2.111 123.304 121.223 -0.050 0.000 2.417 132 L HA 0.131 4.471 4.340 -0.001 0.000 0.268 132 L C -1.108 175.753 176.870 -0.016 0.000 1.158 132 L CA -1.082 53.741 54.840 -0.029 0.000 0.819 132 L CB 0.558 42.601 42.059 -0.025 0.000 1.112 132 L HN 0.305 nan 8.230 nan 0.000 0.458 133 P HA 0.119 nan 4.420 nan 0.000 0.268 133 P C 0.384 177.684 177.300 0.001 0.000 1.329 133 P CA 0.010 63.112 63.100 0.003 0.000 0.899 133 P CB 0.648 32.360 31.700 0.020 0.000 1.378 134 E N 0.843 121.042 120.200 -0.002 0.000 2.118 134 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 134 E C 2.186 178.772 176.600 -0.023 0.000 0.992 134 E CA 1.056 57.452 56.400 -0.007 0.000 0.804 134 E CB -0.608 29.091 29.700 -0.002 0.000 0.741 134 E HN 0.195 nan 8.360 nan 0.000 0.458 135 R N 0.735 121.221 120.500 -0.023 0.000 2.096 135 R HA -0.204 4.136 4.340 -0.001 0.000 0.240 135 R C 1.053 177.336 176.300 -0.029 0.000 1.139 135 R CA 2.135 58.221 56.100 -0.023 0.000 0.952 135 R CB -0.154 30.130 30.300 -0.028 0.000 0.854 135 R HN 0.154 nan 8.270 nan 0.000 0.436 136 D N -0.443 119.938 120.400 -0.030 0.000 2.312 136 D HA -0.085 4.555 4.640 -0.001 0.000 0.211 136 D C 1.350 177.609 176.300 -0.068 0.000 0.964 136 D CA 0.953 54.932 54.000 -0.035 0.000 0.877 136 D CB 0.168 40.956 40.800 -0.020 0.000 0.924 136 D HN 0.460 nan 8.370 nan 0.000 0.515 137 E N 0.153 120.296 120.200 -0.095 0.000 2.158 137 E HA -0.026 4.324 4.350 -0.001 0.000 0.191 137 E C 1.965 178.471 176.600 -0.156 0.000 0.982 137 E CA 0.109 56.385 56.400 -0.207 0.000 0.823 137 E CB 0.123 29.680 29.700 -0.239 0.000 0.766 137 E HN 0.274 nan 8.360 nan 0.000 0.468 138 L N 1.255 122.427 121.223 -0.086 0.000 2.005 138 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 138 L C 2.719 179.561 176.870 -0.047 0.000 1.072 138 L CA 1.337 56.145 54.840 -0.054 0.000 0.744 138 L CB -0.184 41.859 42.059 -0.026 0.000 0.895 138 L HN 0.063 nan 8.230 nan 0.000 0.433 139 R N -0.137 120.339 120.500 -0.040 0.000 2.103 139 R HA -0.215 4.125 4.340 -0.001 0.000 0.242 139 R C 2.176 178.453 176.300 -0.037 0.000 1.142 139 R CA 1.666 57.748 56.100 -0.030 0.000 0.960 139 R CB -0.274 30.012 30.300 -0.023 0.000 0.858 139 R HN 0.529 nan 8.270 nan 0.000 0.439 140 A N 1.158 123.943 122.820 -0.057 0.000 1.902 140 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 140 A C 1.187 178.740 177.584 -0.052 0.000 1.181 140 A CA 0.781 52.783 52.037 -0.059 0.000 0.623 140 A CB -0.341 18.605 19.000 -0.090 0.000 0.818 140 A HN 0.297 nan 8.150 nan 0.000 0.443 144 K N 1.346 121.740 120.400 -0.010 0.000 2.057 144 K HA 0.014 4.333 4.320 -0.001 0.000 0.207 144 K C 1.077 177.680 176.600 0.005 0.000 1.049 144 K CA 1.189 57.474 56.287 -0.003 0.000 0.931 144 K CB -0.050 32.447 32.500 -0.004 0.000 0.714 144 K HN 0.385 nan 8.250 nan 0.000 0.440 148 T N -0.087 114.478 114.554 0.017 0.000 2.788 148 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 148 T C 1.827 176.574 174.700 0.078 0.000 1.044 148 T CA 2.222 64.350 62.100 0.047 0.000 1.139 148 T CB -0.007 68.893 68.868 0.053 0.000 0.867 148 T HN 0.254 nan 8.240 nan 0.000 0.454 149 S N 0.724 116.459 115.700 0.059 0.000 2.370 149 S HA -0.031 4.438 4.470 -0.001 0.000 0.226 149 S C 1.903 176.417 174.600 -0.143 0.000 1.033 149 S CA 0.967 59.210 58.200 0.072 0.000 1.011 149 S CB -0.437 62.787 63.200 0.039 0.000 0.852 149 S HN 0.447 nan 8.310 nan 0.000 0.457 150 L N 0.850 121.983 121.223 -0.150 0.000 2.291 150 L HA 0.062 4.401 4.340 -0.001 0.000 0.214 150 L C 2.431 179.136 176.870 -0.276 0.000 1.120 150 L CA 0.812 55.511 54.840 -0.234 0.000 0.799 150 L CB -0.356 41.627 42.059 -0.127 0.000 0.925 150 L HN 0.251 nan 8.230 nan 0.000 0.446 151 K N 0.592 120.902 120.400 -0.149 0.000 2.442 151 K HA -0.160 4.160 4.320 -0.001 0.000 0.200 151 K C -0.363 176.241 176.600 0.006 0.000 1.045 151 K CA 0.819 57.082 56.287 -0.039 0.000 0.937 151 K CB -0.000 32.541 32.500 0.068 0.000 0.757 151 K HN 0.377 nan 8.250 nan 0.000 0.474 152 Y N -0.389 119.908 120.300 -0.004 0.000 2.326 152 Y HA 0.386 4.936 4.550 -0.000 0.000 0.331 152 Y C -0.627 175.271 175.900 -0.004 0.000 0.962 152 Y CA -1.520 56.578 58.100 -0.004 0.000 1.167 152 Y CB 0.804 39.262 38.460 -0.003 0.000 1.148 152 Y HN -0.184 nan 8.280 nan 0.000 0.463 153 K N 0.000 120.418 120.400 0.030 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 153 K CA 0.000 56.288 56.287 0.002 0.000 0.838 153 K CB 0.000 32.479 32.500 -0.036 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543