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 2dhb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL ALVVARHFGK DFTPELQASY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.077 176.094 -0.028 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 2 Q N 2.569 122.354 119.800 -0.025 0.000 2.769 2 Q HA 0.448 4.794 4.340 0.010 0.000 0.375 2 Q C -0.335 175.648 176.000 -0.029 0.000 0.996 2 Q CA -0.623 55.164 55.803 -0.027 0.000 1.042 2 Q CB 0.949 29.673 28.738 -0.023 0.000 1.329 2 Q HN 0.859 nan 8.270 nan 0.000 0.427 3 L N 1.005 122.207 121.223 -0.035 0.000 2.581 3 L HA -0.065 4.280 4.340 0.010 0.000 0.299 3 L C 0.710 177.557 176.870 -0.038 0.000 1.261 3 L CA 0.674 55.490 54.840 -0.040 0.000 0.866 3 L CB -0.285 41.742 42.059 -0.054 0.000 1.113 3 L HN 0.278 nan 8.230 nan 0.000 0.514 4 S N 1.359 117.037 115.700 -0.037 0.000 2.509 4 S HA 0.153 4.629 4.470 0.010 0.000 0.287 4 S C 1.683 176.261 174.600 -0.037 0.000 1.248 4 S CA -0.212 57.968 58.200 -0.033 0.000 1.089 4 S CB 0.325 63.507 63.200 -0.030 0.000 0.900 4 S HN 0.975 nan 8.310 nan 0.000 0.496 5 G N 3.397 112.178 108.800 -0.033 0.000 3.224 5 G HA2 -0.401 3.565 3.960 0.010 0.000 0.244 5 G HA3 -0.401 3.565 3.960 0.010 0.000 0.244 5 G C 1.319 176.200 174.900 -0.032 0.000 1.059 5 G CA 1.530 46.611 45.100 -0.031 0.000 0.715 5 G HN 0.691 nan 8.290 nan 0.000 0.689 6 E N 1.021 121.203 120.200 -0.030 0.000 2.000 6 E HA -0.152 4.203 4.350 0.010 0.000 0.199 6 E C 2.523 179.100 176.600 -0.038 0.000 1.011 6 E CA 1.569 57.950 56.400 -0.030 0.000 0.836 6 E CB -1.008 28.677 29.700 -0.025 0.000 0.778 6 E HN 0.887 nan 8.360 nan 0.000 0.462 7 E N 1.287 121.459 120.200 -0.046 0.000 2.448 7 E HA -0.193 4.163 4.350 0.010 0.000 0.203 7 E C 1.655 178.203 176.600 -0.087 0.000 1.046 7 E CA 1.054 57.416 56.400 -0.064 0.000 0.871 7 E CB -0.158 29.502 29.700 -0.066 0.000 0.790 7 E HN 0.165 nan 8.360 nan 0.000 0.545 8 K N 0.861 121.219 120.400 -0.071 0.000 2.005 8 K HA 0.018 4.344 4.320 0.010 0.000 0.206 8 K C 2.416 178.991 176.600 -0.041 0.000 1.044 8 K CA 0.929 57.175 56.287 -0.068 0.000 0.942 8 K CB -0.266 32.202 32.500 -0.054 0.000 0.727 8 K HN 0.175 nan 8.250 nan 0.000 0.439 9 A N 1.710 124.515 122.820 -0.025 0.000 2.009 9 A HA -0.263 4.063 4.320 0.010 0.000 0.222 9 A C 2.269 179.854 177.584 0.002 0.000 1.175 9 A CA 2.290 54.324 52.037 -0.006 0.000 0.651 9 A CB -0.754 18.241 19.000 -0.007 0.000 0.815 9 A HN 0.408 nan 8.150 nan 0.000 0.459 10 A N -0.775 122.035 122.820 -0.017 0.000 1.831 10 A HA 0.107 4.433 4.320 0.010 0.000 0.213 10 A C 2.027 179.600 177.584 -0.018 0.000 1.223 10 A CA 1.433 53.459 52.037 -0.018 0.000 0.604 10 A CB -1.061 17.918 19.000 -0.035 0.000 0.878 10 A HN 0.591 nan 8.150 nan 0.000 0.450 11 V N -0.120 119.723 119.914 -0.118 0.000 2.982 11 V HA -0.173 3.953 4.120 0.010 0.000 0.265 11 V C 2.193 178.204 176.094 -0.139 0.000 1.122 11 V CA 1.621 63.722 62.300 -0.331 0.000 1.143 11 V CB -0.842 30.695 31.823 -0.478 0.000 0.726 11 V HN 0.452 nan 8.190 nan 0.000 0.507 12 L N 0.351 121.573 121.223 -0.001 0.000 2.379 12 L HA 0.405 4.750 4.340 0.010 0.000 0.190 12 L C 2.497 179.477 176.870 0.183 0.000 1.111 12 L CA 1.881 56.782 54.840 0.101 0.000 0.820 12 L CB -1.221 40.877 42.059 0.065 0.000 1.046 12 L HN 0.136 nan 8.230 nan 0.000 0.485 13 A N -0.315 122.569 122.820 0.106 0.000 1.997 13 A HA -0.228 4.098 4.320 0.010 0.000 0.221 13 A C 2.205 179.814 177.584 0.042 0.000 1.172 13 A CA 2.193 54.271 52.037 0.069 0.000 0.645 13 A CB -0.915 18.101 19.000 0.026 0.000 0.813 13 A HN 0.460 nan 8.150 nan 0.000 0.454 14 L N -1.637 119.633 121.223 0.078 0.000 2.162 14 L HA -0.056 4.289 4.340 0.010 0.000 0.205 14 L C 2.285 179.194 176.870 0.065 0.000 1.086 14 L CA 1.369 56.208 54.840 -0.002 0.000 0.778 14 L CB -0.730 41.409 42.059 0.133 0.000 0.928 14 L HN 0.797 nan 8.230 nan 0.000 0.446 15 W N 1.653 123.046 121.300 0.156 0.000 2.355 15 W HA -0.265 4.400 4.660 0.009 0.000 0.309 15 W C 2.010 178.596 176.519 0.113 0.000 1.206 15 W CA 1.743 59.195 57.345 0.179 0.000 1.284 15 W CB -0.330 29.226 29.460 0.159 0.000 1.145 15 W HN 0.313 nan 8.180 nan 0.000 0.502 16 D N 0.496 120.977 120.400 0.135 0.000 2.347 16 D HA -0.270 4.375 4.640 0.010 0.000 0.189 16 D C 1.434 177.714 176.300 -0.034 0.000 1.020 16 D CA 2.793 56.851 54.000 0.097 0.000 0.875 16 D CB -0.437 40.425 40.800 0.102 0.000 0.928 16 D HN 0.390 nan 8.370 nan 0.000 0.454 17 K N 0.178 120.533 120.400 -0.075 0.000 2.814 17 K HA 0.300 4.625 4.320 0.010 0.000 0.213 17 K C -0.419 176.147 176.600 -0.058 0.000 1.113 17 K CA -0.205 56.047 56.287 -0.057 0.000 1.145 17 K CB 0.830 33.326 32.500 -0.007 0.000 0.948 17 K HN -0.189 nan 8.250 nan 0.000 0.464 18 V N 2.514 122.255 119.914 -0.288 0.000 2.222 18 V HA 0.034 4.159 4.120 0.010 0.000 0.253 18 V C -0.164 175.754 176.094 -0.293 0.000 1.210 18 V CA -0.626 61.441 62.300 -0.389 0.000 1.079 18 V CB -0.571 30.776 31.823 -0.794 0.000 1.265 18 V HN 0.539 nan 8.190 nan 0.000 0.494 19 N N 3.342 121.934 118.700 -0.181 0.000 2.309 19 N HA -0.110 4.636 4.740 0.010 0.000 0.293 19 N C 1.278 176.688 175.510 -0.166 0.000 1.327 19 N CA 0.040 53.004 53.050 -0.143 0.000 1.054 19 N CB 0.086 38.502 38.487 -0.119 0.000 1.474 19 N HN 0.636 nan 8.380 nan 0.000 0.486 20 E N 1.264 121.388 120.200 -0.127 0.000 2.526 20 E HA -0.192 4.164 4.350 0.010 0.000 0.206 20 E C 0.486 177.053 176.600 -0.054 0.000 1.139 20 E CA 0.690 57.035 56.400 -0.091 0.000 0.913 20 E CB 0.290 29.997 29.700 0.011 0.000 0.868 20 E HN 0.618 nan 8.360 nan 0.000 0.564 21 E N -0.132 120.017 120.200 -0.086 0.000 2.430 21 E HA -0.093 4.263 4.350 0.010 0.000 0.253 21 E C 1.672 178.224 176.600 -0.079 0.000 0.903 21 E CA 0.410 56.769 56.400 -0.069 0.000 1.082 21 E CB -0.138 29.532 29.700 -0.051 0.000 1.751 21 E HN 0.290 nan 8.360 nan 0.000 0.530 22 E N 1.154 121.296 120.200 -0.096 0.000 2.245 22 E HA -0.310 4.046 4.350 0.010 0.000 0.217 22 E C 1.981 178.544 176.600 -0.062 0.000 1.069 22 E CA 2.233 58.583 56.400 -0.083 0.000 0.877 22 E CB -0.641 28.994 29.700 -0.108 0.000 0.757 22 E HN 0.077 nan 8.360 nan 0.000 0.464 23 V N 1.108 120.951 119.914 -0.118 0.000 2.283 23 V HA -0.119 4.007 4.120 0.010 0.000 0.243 23 V C 2.572 178.611 176.094 -0.092 0.000 1.039 23 V CA 1.990 64.212 62.300 -0.130 0.000 1.016 23 V CB -0.950 30.723 31.823 -0.249 0.000 0.650 23 V HN 0.555 nan 8.190 nan 0.000 0.449 24 G N -0.069 108.685 108.800 -0.076 0.000 2.394 24 G HA2 -0.066 3.900 3.960 0.010 0.000 0.215 24 G HA3 -0.066 3.900 3.960 0.010 0.000 0.215 24 G C 1.584 176.453 174.900 -0.051 0.000 1.165 24 G CA 0.811 45.882 45.100 -0.048 0.000 0.784 24 G HN 0.584 nan 8.290 nan 0.000 0.535 25 G N -0.097 108.675 108.800 -0.047 0.000 2.484 25 G HA2 -0.038 3.928 3.960 0.010 0.000 0.218 25 G HA3 -0.038 3.928 3.960 0.010 0.000 0.218 25 G C 1.478 176.350 174.900 -0.047 0.000 1.130 25 G CA 0.882 45.954 45.100 -0.046 0.000 0.784 25 G HN 0.480 nan 8.290 nan 0.000 0.543 26 E N 0.198 120.369 120.200 -0.048 0.000 2.122 26 E HA 0.090 4.446 4.350 0.010 0.000 0.190 26 E C 2.793 179.357 176.600 -0.059 0.000 0.977 26 E CA 0.553 56.923 56.400 -0.050 0.000 0.820 26 E CB 0.003 29.681 29.700 -0.036 0.000 0.770 26 E HN 0.325 nan 8.360 nan 0.000 0.462 27 A N 1.644 124.425 122.820 -0.065 0.000 1.902 27 A HA -0.152 4.174 4.320 0.010 0.000 0.217 27 A C 2.177 179.735 177.584 -0.044 0.000 1.181 27 A CA 0.744 52.741 52.037 -0.066 0.000 0.623 27 A CB -0.575 18.369 19.000 -0.092 0.000 0.818 27 A HN 0.272 nan 8.150 nan 0.000 0.443 28 L N -0.671 120.521 121.223 -0.052 0.000 1.989 28 L HA -0.169 4.176 4.340 0.010 0.000 0.211 28 L C 2.633 179.472 176.870 -0.052 0.000 1.071 28 L CA 2.302 57.108 54.840 -0.057 0.000 0.749 28 L CB -1.346 40.664 42.059 -0.082 0.000 0.890 28 L HN 0.487 nan 8.230 nan 0.000 0.431 29 G N -1.178 107.594 108.800 -0.047 0.000 2.430 29 G HA2 -0.189 3.777 3.960 0.010 0.000 0.216 29 G HA3 -0.189 3.777 3.960 0.010 0.000 0.216 29 G C 1.701 176.574 174.900 -0.045 0.000 1.146 29 G CA 0.029 45.104 45.100 -0.042 0.000 0.793 29 G HN 0.313 nan 8.290 nan 0.000 0.537 30 R N -0.686 119.786 120.500 -0.047 0.000 2.148 30 R HA 0.098 4.444 4.340 0.010 0.000 0.223 30 R C 2.313 178.592 176.300 -0.035 0.000 1.088 30 R CA 0.657 56.725 56.100 -0.052 0.000 0.985 30 R CB -0.245 30.021 30.300 -0.055 0.000 0.880 30 R HN 0.380 nan 8.270 nan 0.000 0.451 31 L N 0.276 121.501 121.223 0.004 0.000 2.131 31 L HA -0.016 4.330 4.340 0.010 0.000 0.206 31 L C 1.263 178.138 176.870 0.008 0.000 1.087 31 L CA 1.584 56.465 54.840 0.068 0.000 0.767 31 L CB 0.143 42.244 42.059 0.070 0.000 0.917 31 L HN 0.001 nan 8.230 nan 0.000 0.441 32 L N -1.737 119.472 121.223 -0.024 0.000 2.607 32 L HA 0.155 4.501 4.340 0.010 0.000 0.228 32 L C 1.740 178.574 176.870 -0.060 0.000 1.123 32 L CA 0.259 55.079 54.840 -0.032 0.000 0.890 32 L CB -0.120 41.942 42.059 0.006 0.000 1.103 32 L HN -0.012 nan 8.230 nan 0.000 0.468 33 V N -2.014 117.849 119.914 -0.086 0.000 2.581 33 V HA 0.001 4.126 4.120 0.010 0.000 0.240 33 V C 2.044 178.037 176.094 -0.168 0.000 1.054 33 V CA 0.937 63.178 62.300 -0.100 0.000 1.076 33 V CB 0.432 32.205 31.823 -0.083 0.000 0.748 33 V HN 0.174 nan 8.190 nan 0.000 0.474 34 V N -1.389 118.366 119.914 -0.265 0.000 2.379 34 V HA -0.034 4.092 4.120 0.010 0.000 0.243 34 V C 0.776 176.434 176.094 -0.726 0.000 1.035 34 V CA 1.186 63.174 62.300 -0.521 0.000 1.035 34 V CB -0.479 30.928 31.823 -0.693 0.000 0.673 34 V HN 0.586 nan 8.190 nan 0.000 0.457 35 Y N -0.059 120.002 120.300 -0.398 0.000 2.915 35 Y HA 0.433 4.997 4.550 0.023 0.000 0.350 35 Y C -2.166 173.090 175.900 -1.074 0.000 1.061 35 Y CA -2.571 54.909 58.100 -1.032 0.000 1.179 35 Y CB 0.387 38.270 38.460 -0.962 0.000 1.180 35 Y HN 0.218 nan 8.280 nan 0.000 0.605 36 P HA -0.086 nan 4.420 nan 0.000 0.237 36 P C 0.836 178.128 177.300 -0.013 0.000 1.178 36 P CA 0.854 63.881 63.100 -0.122 0.000 0.766 36 P CB -0.114 31.604 31.700 0.030 0.000 0.876 37 W N -0.157 121.177 121.300 0.057 0.000 3.204 37 W HA 0.110 4.766 4.660 -0.006 0.000 0.249 37 W C 0.782 177.281 176.519 -0.034 0.000 1.322 37 W CA 0.894 58.241 57.345 0.003 0.000 1.593 37 W CB -1.798 27.663 29.460 0.002 0.000 1.122 37 W HN -0.082 nan 8.180 nan 0.000 0.710 38 T N -3.179 111.308 114.554 -0.112 0.000 3.022 38 T HA -0.010 4.346 4.350 0.010 0.000 0.250 38 T C 1.556 176.360 174.700 0.174 0.000 1.060 38 T CA 0.431 62.541 62.100 0.018 0.000 1.013 38 T CB -0.276 68.624 68.868 0.055 0.000 0.982 38 T HN 0.408 nan 8.240 nan 0.000 0.508 39 Q N 0.915 120.777 119.800 0.103 0.000 2.561 39 Q HA -0.045 4.301 4.340 0.010 0.000 0.217 39 Q C 2.289 178.307 176.000 0.029 0.000 0.980 39 Q CA 0.541 56.420 55.803 0.128 0.000 0.927 39 Q CB -0.154 28.622 28.738 0.064 0.000 0.980 39 Q HN 0.604 nan 8.270 nan 0.000 0.525 40 R N -0.455 119.967 120.500 -0.130 0.000 2.066 40 R HA -0.097 4.249 4.340 0.010 0.000 0.232 40 R C 0.896 176.927 176.300 -0.449 0.000 1.131 40 R CA 1.383 57.276 56.100 -0.345 0.000 0.955 40 R CB -0.092 29.890 30.300 -0.531 0.000 0.851 40 R HN 0.287 nan 8.270 nan 0.000 0.432 41 F N -0.798 118.956 119.950 -0.326 0.000 2.725 41 F HA 0.175 4.704 4.527 0.003 0.000 0.303 41 F C 0.294 175.518 175.800 -0.960 0.000 1.167 41 F CA 0.140 57.743 58.000 -0.662 0.000 1.403 41 F CB 0.357 38.840 39.000 -0.861 0.000 1.077 41 F HN 0.007 nan 8.300 nan 0.000 0.537 42 F N -1.871 117.990 119.950 -0.148 0.000 2.974 42 F HA 0.159 4.690 4.527 0.007 0.000 0.357 42 F C 0.669 176.274 175.800 -0.325 0.000 1.114 42 F CA -0.524 57.228 58.000 -0.413 0.000 1.099 42 F CB 0.066 38.816 39.000 -0.416 0.000 1.205 42 F HN -0.203 nan 8.300 nan 0.000 0.535 43 D N 0.221 120.611 120.400 -0.016 0.000 2.390 43 D HA -0.108 4.538 4.640 0.010 0.000 0.235 43 D C 2.126 178.449 176.300 0.037 0.000 1.040 43 D CA 0.668 54.682 54.000 0.023 0.000 0.923 43 D CB 0.015 40.830 40.800 0.025 0.000 0.886 43 D HN 0.078 nan 8.370 nan 0.000 0.532 44 S N -1.003 114.686 115.700 -0.019 0.000 2.440 44 S HA -0.129 4.347 4.470 0.010 0.000 0.240 44 S C 0.832 175.638 174.600 0.343 0.000 1.014 44 S CA 0.925 59.156 58.200 0.051 0.000 0.980 44 S CB -0.074 63.050 63.200 -0.127 0.000 0.775 44 S HN 0.298 nan 8.310 nan 0.000 0.499 45 F N -0.847 119.170 119.950 0.112 0.000 2.982 45 F HA 0.631 5.164 4.527 0.011 0.000 0.227 45 F C 1.739 177.574 175.800 0.059 0.000 1.432 45 F CA -1.111 56.938 58.000 0.081 0.000 0.946 45 F CB -0.059 38.992 39.000 0.086 0.000 1.994 45 F HN 0.178 nan 8.300 nan 0.000 0.462 46 G N -0.837 108.129 108.800 0.277 0.000 3.356 46 G HA2 0.153 4.119 3.960 0.010 0.000 0.178 46 G HA3 0.153 4.119 3.960 0.010 0.000 0.178 46 G C -1.683 173.289 174.900 0.120 0.000 1.130 46 G CA -0.185 45.004 45.100 0.148 0.000 0.800 46 G HN 0.304 nan 8.290 nan 0.000 0.669 47 D N 1.153 121.603 120.400 0.084 0.000 2.367 47 D HA 0.281 4.927 4.640 0.010 0.000 0.255 47 D C -0.064 176.272 176.300 0.059 0.000 1.300 47 D CA 0.176 54.211 54.000 0.059 0.000 0.959 47 D CB -0.442 40.382 40.800 0.039 0.000 1.064 47 D HN 0.130 nan 8.370 nan 0.000 0.509 48 L N 3.177 124.436 121.223 0.060 0.000 2.502 48 L HA 0.267 4.612 4.340 0.010 0.000 0.247 48 L C 0.669 177.560 176.870 0.034 0.000 1.180 48 L CA -0.391 54.479 54.840 0.051 0.000 0.956 48 L CB 0.663 42.766 42.059 0.072 0.000 1.282 48 L HN 0.344 nan 8.230 nan 0.000 0.470 49 S N -0.450 115.264 115.700 0.022 0.000 2.760 49 S HA 0.134 4.610 4.470 0.010 0.000 0.263 49 S C -0.049 174.555 174.600 0.008 0.000 1.007 49 S CA -0.456 57.754 58.200 0.016 0.000 1.358 49 S CB 0.387 63.599 63.200 0.019 0.000 1.228 49 S HN 0.568 nan 8.310 nan 0.000 0.684 50 N N 0.781 119.483 118.700 0.003 0.000 2.666 50 N HA 0.275 5.021 4.740 0.010 0.000 0.260 50 N C -3.184 172.322 175.510 -0.007 0.000 1.077 50 N CA -0.832 52.216 53.050 -0.004 0.000 1.026 50 N CB 1.900 40.386 38.487 -0.002 0.000 1.653 50 N HN -0.114 nan 8.380 nan 0.000 0.533 51 P HA 0.185 nan 4.420 nan 0.000 0.230 51 P C 1.357 178.644 177.300 -0.022 0.000 1.168 51 P CA 0.501 63.587 63.100 -0.022 0.000 0.793 51 P CB 0.174 31.854 31.700 -0.033 0.000 0.851 52 G N 0.708 109.497 108.800 -0.019 0.000 2.517 52 G HA2 -0.262 3.703 3.960 0.010 0.000 0.222 52 G HA3 -0.262 3.703 3.960 0.010 0.000 0.222 52 G C 1.369 176.260 174.900 -0.015 0.000 1.109 52 G CA 1.093 46.182 45.100 -0.018 0.000 0.746 52 G HN 0.397 nan 8.290 nan 0.000 0.576 53 A N -0.979 121.836 122.820 -0.009 0.000 2.259 53 A HA 0.527 4.853 4.320 0.010 0.000 0.213 53 A C 2.212 179.798 177.584 0.003 0.000 1.209 53 A CA 0.690 52.725 52.037 -0.003 0.000 0.910 53 A CB 0.371 19.372 19.000 0.002 0.000 0.946 53 A HN 0.143 nan 8.150 nan 0.000 0.497 54 V N 0.394 120.310 119.914 0.002 0.000 2.427 54 V HA -0.218 3.908 4.120 0.010 0.000 0.248 54 V C 2.547 178.637 176.094 -0.008 0.000 1.051 54 V CA 1.892 64.196 62.300 0.006 0.000 1.048 54 V CB -0.593 31.231 31.823 0.002 0.000 0.666 54 V HN 0.487 nan 8.190 nan 0.000 0.456 55 M N 0.534 120.123 119.600 -0.018 0.000 2.134 55 M HA 0.093 4.579 4.480 0.010 0.000 0.262 55 M C 2.422 178.707 176.300 -0.024 0.000 1.076 55 M CA 1.832 57.117 55.300 -0.026 0.000 1.143 55 M CB -2.073 30.509 32.600 -0.030 0.000 1.346 55 M HN 0.350 nan 8.290 nan 0.000 0.421 56 G N 0.918 109.706 108.800 -0.019 0.000 2.516 56 G HA2 -0.207 3.759 3.960 0.010 0.000 0.221 56 G HA3 -0.207 3.759 3.960 0.010 0.000 0.221 56 G C 0.865 175.754 174.900 -0.018 0.000 1.107 56 G CA 0.411 45.501 45.100 -0.017 0.000 0.747 56 G HN 0.422 nan 8.290 nan 0.000 0.567 57 N N 0.764 119.453 118.700 -0.018 0.000 2.420 57 N HA 0.211 4.957 4.740 0.010 0.000 0.262 57 N C -1.464 174.014 175.510 -0.053 0.000 1.144 57 N CA -2.076 50.960 53.050 -0.024 0.000 0.952 57 N CB 1.821 40.310 38.487 0.002 0.000 1.081 57 N HN -0.089 nan 8.380 nan 0.000 0.480 58 P HA -0.045 nan 4.420 nan 0.000 0.216 58 P C 0.962 178.159 177.300 -0.173 0.000 1.153 58 P CA 1.035 64.077 63.100 -0.097 0.000 0.844 58 P CB 0.442 32.095 31.700 -0.078 0.000 0.787 59 K N -0.317 119.917 120.400 -0.277 0.000 2.148 59 K HA -0.043 4.283 4.320 0.010 0.000 0.204 59 K C 1.780 177.895 176.600 -0.809 0.000 1.050 59 K CA 0.902 56.810 56.287 -0.632 0.000 0.942 59 K CB -1.088 30.912 32.500 -0.834 0.000 0.724 59 K HN -0.101 nan 8.250 nan 0.000 0.446 60 V N 1.011 120.699 119.914 -0.376 0.000 2.255 60 V HA -0.202 3.924 4.120 0.010 0.000 0.243 60 V C 2.314 178.368 176.094 -0.067 0.000 1.038 60 V CA 1.929 64.178 62.300 -0.085 0.000 1.008 60 V CB -0.508 31.320 31.823 0.007 0.000 0.645 60 V HN 0.390 nan 8.190 nan 0.000 0.449 61 K N 0.461 120.814 120.400 -0.079 0.000 2.160 61 K HA -0.235 4.091 4.320 0.010 0.000 0.206 61 K C 1.956 178.530 176.600 -0.043 0.000 1.047 61 K CA 1.860 58.113 56.287 -0.057 0.000 0.930 61 K CB -0.213 32.252 32.500 -0.057 0.000 0.720 61 K HN 0.448 nan 8.250 nan 0.000 0.450 62 A N 0.102 122.884 122.820 -0.063 0.000 1.878 62 A HA -0.112 4.214 4.320 0.010 0.000 0.213 62 A C 1.937 179.559 177.584 0.062 0.000 1.192 62 A CA 1.171 53.190 52.037 -0.030 0.000 0.619 62 A CB -0.776 18.173 19.000 -0.085 0.000 0.837 62 A HN 0.470 nan 8.150 nan 0.000 0.446 63 H N 0.325 119.355 119.070 -0.066 0.000 2.352 63 H HA -0.072 4.490 4.556 0.009 0.000 0.299 63 H C 2.196 177.582 175.328 0.096 0.000 1.097 63 H CA 1.520 57.611 56.048 0.073 0.000 1.311 63 H CB -0.775 29.130 29.762 0.239 0.000 1.377 63 H HN 0.358 nan 8.280 nan 0.000 0.504 64 G N 0.650 109.440 108.800 -0.017 0.000 2.586 64 G HA2 -0.408 3.558 3.960 0.010 0.000 0.218 64 G HA3 -0.408 3.558 3.960 0.010 0.000 0.218 64 G C 1.778 176.668 174.900 -0.017 0.000 1.216 64 G CA 1.176 46.245 45.100 -0.051 0.000 0.786 64 G HN 0.476 nan 8.290 nan 0.000 0.583 65 K N 0.407 120.819 120.400 0.020 0.000 2.044 65 K HA -0.172 4.153 4.320 0.010 0.000 0.210 65 K C 2.496 179.177 176.600 0.135 0.000 1.049 65 K CA 1.864 58.189 56.287 0.064 0.000 0.927 65 K CB -0.244 32.284 32.500 0.047 0.000 0.713 65 K HN 0.312 nan 8.250 nan 0.000 0.443 66 K N 0.140 120.622 120.400 0.137 0.000 2.148 66 K HA -0.069 4.256 4.320 0.010 0.000 0.204 66 K C 1.857 178.581 176.600 0.207 0.000 1.050 66 K CA 0.949 57.358 56.287 0.203 0.000 0.942 66 K CB 0.214 32.864 32.500 0.250 0.000 0.724 66 K HN 0.024 nan 8.250 nan 0.000 0.446 67 V N 1.324 121.299 119.914 0.101 0.000 2.453 67 V HA -0.191 3.935 4.120 0.010 0.000 0.247 67 V C 2.151 178.364 176.094 0.199 0.000 1.048 67 V CA 1.239 63.598 62.300 0.099 0.000 1.049 67 V CB -0.210 31.576 31.823 -0.062 0.000 0.672 67 V HN 0.332 nan 8.190 nan 0.000 0.457 68 L N -0.728 120.610 121.223 0.191 0.000 2.131 68 L HA -0.090 4.256 4.340 0.010 0.000 0.206 68 L C 2.550 179.678 176.870 0.430 0.000 1.087 68 L CA 1.630 56.645 54.840 0.291 0.000 0.767 68 L CB -0.786 41.394 42.059 0.202 0.000 0.917 68 L HN 0.441 nan 8.230 nan 0.000 0.441 69 H N -0.625 118.616 119.070 0.286 0.000 2.353 69 H HA -0.146 4.417 4.556 0.010 0.000 0.300 69 H C 2.410 177.894 175.328 0.260 0.000 1.090 69 H CA 1.850 58.061 56.048 0.272 0.000 1.327 69 H CB 0.238 30.112 29.762 0.187 0.000 1.383 69 H HN 0.052 nan 8.280 nan 0.000 0.508 70 S N -1.355 114.421 115.700 0.126 0.000 2.562 70 S HA -0.018 4.457 4.470 0.010 0.000 0.221 70 S C 1.576 176.316 174.600 0.233 0.000 0.975 70 S CA 0.201 58.470 58.200 0.114 0.000 0.918 70 S CB -0.457 62.868 63.200 0.209 0.000 0.772 70 S HN 0.478 nan 8.310 nan 0.000 0.531 71 F N 1.526 121.540 119.950 0.108 0.000 2.335 71 F HA 0.225 4.754 4.527 0.005 0.000 0.296 71 F C 2.124 177.801 175.800 -0.206 0.000 1.091 71 F CA 1.079 59.116 58.000 0.062 0.000 1.399 71 F CB -0.442 38.575 39.000 0.027 0.000 1.067 71 F HN 0.272 nan 8.300 nan 0.000 0.520 72 G N -0.632 108.128 108.800 -0.067 0.000 2.421 72 G HA2 -0.192 3.774 3.960 0.010 0.000 0.217 72 G HA3 -0.192 3.774 3.960 0.010 0.000 0.217 72 G C 1.516 176.263 174.900 -0.255 0.000 1.143 72 G CA 0.449 45.378 45.100 -0.285 0.000 0.784 72 G HN 0.361 nan 8.290 nan 0.000 0.541 73 E N 0.272 120.359 120.200 -0.187 0.000 2.268 73 E HA -0.053 4.303 4.350 0.010 0.000 0.195 73 E C 2.586 179.082 176.600 -0.172 0.000 0.995 73 E CA 0.591 56.911 56.400 -0.133 0.000 0.836 73 E CB -0.099 29.439 29.700 -0.270 0.000 0.763 73 E HN 0.407 nan 8.360 nan 0.000 0.491 74 G N 0.606 109.233 108.800 -0.289 0.000 2.424 74 G HA2 -0.197 3.769 3.960 0.010 0.000 0.214 74 G HA3 -0.197 3.769 3.960 0.010 0.000 0.214 74 G C 1.671 176.419 174.900 -0.254 0.000 1.202 74 G CA 0.717 45.685 45.100 -0.220 0.000 0.793 74 G HN 0.145 nan 8.290 nan 0.000 0.534 75 V N 0.771 120.409 119.914 -0.461 0.000 2.324 75 V HA -0.266 3.860 4.120 0.010 0.000 0.250 75 V C 2.258 178.174 176.094 -0.298 0.000 1.060 75 V CA 2.253 64.250 62.300 -0.504 0.000 1.042 75 V CB -0.967 30.342 31.823 -0.857 0.000 0.650 75 V HN 0.556 nan 8.190 nan 0.000 0.450 76 H N -1.960 116.996 119.070 -0.190 0.000 2.547 76 H HA 0.103 4.666 4.556 0.011 0.000 0.266 76 H C 0.685 175.807 175.328 -0.344 0.000 0.988 76 H CA 0.355 56.297 56.048 -0.176 0.000 1.147 76 H CB 0.112 29.813 29.762 -0.102 0.000 1.365 76 H HN 0.585 nan 8.280 nan 0.000 0.589 77 H N -0.912 118.121 119.070 -0.062 0.000 3.038 77 H HA 0.069 4.630 4.556 0.009 0.000 0.238 77 H C 0.498 175.760 175.328 -0.111 0.000 1.246 77 H CA -0.159 55.833 56.048 -0.094 0.000 0.966 77 H CB 0.404 30.086 29.762 -0.134 0.000 2.394 77 H HN 0.097 nan 8.280 nan 0.000 0.633 78 L N 0.690 121.888 121.223 -0.043 0.000 2.633 78 L HA -0.038 4.308 4.340 0.010 0.000 0.235 78 L C 1.070 177.905 176.870 -0.058 0.000 1.163 78 L CA 1.198 55.993 54.840 -0.074 0.000 0.859 78 L CB -0.125 41.864 42.059 -0.116 0.000 0.973 78 L HN 0.369 nan 8.230 nan 0.000 0.451 79 D N -0.455 119.921 120.400 -0.039 0.000 2.113 79 D HA -0.081 4.565 4.640 0.010 0.000 0.206 79 D C 0.944 177.228 176.300 -0.027 0.000 0.979 79 D CA 1.018 54.998 54.000 -0.033 0.000 0.862 79 D CB 0.094 40.878 40.800 -0.028 0.000 1.013 79 D HN 0.264 nan 8.370 nan 0.000 0.455 80 N N 0.778 119.469 118.700 -0.015 0.000 2.851 80 N HA 0.130 4.876 4.740 0.010 0.000 0.248 80 N C 0.875 176.371 175.510 -0.023 0.000 1.221 80 N CA -0.123 52.917 53.050 -0.018 0.000 0.847 80 N CB 0.782 39.263 38.487 -0.011 0.000 1.150 80 N HN -0.002 nan 8.380 nan 0.000 0.507 81 L N 2.421 123.629 121.223 -0.025 0.000 1.961 81 L HA -0.183 4.163 4.340 0.010 0.000 0.209 81 L C 2.444 179.332 176.870 0.029 0.000 1.075 81 L CA 1.105 55.948 54.840 0.005 0.000 0.749 81 L CB -0.548 41.528 42.059 0.029 0.000 0.890 81 L HN 0.503 nan 8.230 nan 0.000 0.433 82 K N 0.383 120.779 120.400 -0.008 0.000 2.317 82 K HA -0.270 4.056 4.320 0.010 0.000 0.206 82 K C 1.699 178.337 176.600 0.064 0.000 1.039 82 K CA 1.855 58.118 56.287 -0.039 0.000 0.935 82 K CB -1.144 31.209 32.500 -0.244 0.000 0.733 82 K HN 0.471 nan 8.250 nan 0.000 0.487 83 G N 1.091 109.898 108.800 0.012 0.000 2.456 83 G HA2 -0.178 3.788 3.960 0.010 0.000 0.213 83 G HA3 -0.178 3.788 3.960 0.010 0.000 0.213 83 G C 1.423 176.268 174.900 -0.093 0.000 1.215 83 G CA 1.156 46.243 45.100 -0.021 0.000 0.805 83 G HN 0.355 nan 8.290 nan 0.000 0.537 84 T N 1.141 115.577 114.554 -0.197 0.000 2.685 84 T HA -0.183 4.173 4.350 0.010 0.000 0.268 84 T C 2.004 176.402 174.700 -0.503 0.000 1.034 84 T CA 1.492 63.332 62.100 -0.434 0.000 1.149 84 T CB -0.382 68.103 68.868 -0.639 0.000 0.860 84 T HN 0.255 nan 8.240 nan 0.000 0.449 85 F N 0.808 120.686 119.950 -0.120 0.000 2.698 85 F HA 0.406 4.944 4.527 0.017 0.000 0.295 85 F C 2.536 178.303 175.800 -0.055 0.000 1.124 85 F CA -0.067 57.864 58.000 -0.115 0.000 1.426 85 F CB -0.383 38.511 39.000 -0.177 0.000 1.120 85 F HN 0.090 nan 8.300 nan 0.000 0.583 86 A N 0.714 123.605 122.820 0.120 0.000 1.954 86 A HA -0.322 4.003 4.320 0.010 0.000 0.222 86 A C 2.376 180.003 177.584 0.070 0.000 1.199 86 A CA 2.355 54.456 52.037 0.105 0.000 0.657 86 A CB -1.137 17.906 19.000 0.072 0.000 0.823 86 A HN 0.353 nan 8.150 nan 0.000 0.463 87 A N -1.211 121.639 122.820 0.049 0.000 1.935 87 A HA 0.241 4.567 4.320 0.010 0.000 0.214 87 A C 2.098 179.731 177.584 0.082 0.000 1.178 87 A CA 1.177 53.239 52.037 0.042 0.000 0.640 87 A CB -0.343 18.667 19.000 0.017 0.000 0.825 87 A HN 0.455 nan 8.150 nan 0.000 0.447 88 L N -0.933 120.371 121.223 0.136 0.000 2.270 88 L HA -0.035 4.310 4.340 0.010 0.000 0.210 88 L C 2.775 179.802 176.870 0.261 0.000 1.104 88 L CA 1.035 56.028 54.840 0.254 0.000 0.804 88 L CB -0.232 42.004 42.059 0.295 0.000 0.937 88 L HN 0.474 nan 8.230 nan 0.000 0.450 89 S N -0.053 115.729 115.700 0.136 0.000 2.368 89 S HA -0.242 4.234 4.470 0.010 0.000 0.225 89 S C 1.950 176.539 174.600 -0.018 0.000 1.030 89 S CA 1.490 59.754 58.200 0.107 0.000 0.999 89 S CB -0.090 63.203 63.200 0.155 0.000 0.844 89 S HN 0.402 nan 8.310 nan 0.000 0.459 90 E N -0.110 120.097 120.200 0.012 0.000 2.150 90 E HA -0.090 4.266 4.350 0.010 0.000 0.193 90 E C 2.042 178.619 176.600 -0.039 0.000 0.985 90 E CA 0.952 57.338 56.400 -0.023 0.000 0.814 90 E CB -0.105 29.595 29.700 -0.001 0.000 0.752 90 E HN 0.555 nan 8.360 nan 0.000 0.466 91 L N -0.439 120.792 121.223 0.014 0.000 2.202 91 L HA -0.026 4.320 4.340 0.010 0.000 0.205 91 L C 1.747 178.573 176.870 -0.073 0.000 1.083 91 L CA 1.018 55.853 54.840 -0.008 0.000 0.790 91 L CB -0.004 42.070 42.059 0.024 0.000 0.942 91 L HN 0.063 nan 8.230 nan 0.000 0.452 92 H N -2.352 116.668 119.070 -0.083 0.000 2.555 92 H HA -0.070 4.492 4.556 0.010 0.000 0.269 92 H C 1.916 177.096 175.328 -0.247 0.000 0.988 92 H CA 1.099 57.115 56.048 -0.053 0.000 1.178 92 H CB -0.009 29.893 29.762 0.234 0.000 1.373 92 H HN 0.457 nan 8.280 nan 0.000 0.588 93 C N -0.248 118.800 119.300 -0.419 0.000 2.664 93 C HA 0.006 4.472 4.460 0.010 0.000 0.285 93 C C 1.847 176.569 174.990 -0.445 0.000 1.386 93 C CA 0.313 58.944 59.018 -0.644 0.000 1.753 93 C CB -0.099 27.008 27.740 -1.055 0.000 2.115 93 C HN 0.463 nan 8.230 nan 0.000 0.577 94 D N 0.131 120.355 120.400 -0.294 0.000 2.355 94 D HA -0.008 4.638 4.640 0.010 0.000 0.218 94 D C 1.804 178.007 176.300 -0.161 0.000 1.004 94 D CA 0.731 54.628 54.000 -0.172 0.000 0.880 94 D CB -0.164 40.615 40.800 -0.035 0.000 0.911 94 D HN 0.619 nan 8.370 nan 0.000 0.528 95 K N -0.491 119.759 120.400 -0.251 0.000 2.443 95 K HA 0.101 4.426 4.320 0.010 0.000 0.200 95 K C 1.203 177.673 176.600 -0.217 0.000 1.278 95 K CA -0.115 56.073 56.287 -0.165 0.000 0.925 95 K CB 0.676 33.113 32.500 -0.104 0.000 1.225 95 K HN -0.110 nan 8.250 nan 0.000 0.514 96 L N 0.305 121.298 121.223 -0.384 0.000 2.575 96 L HA 0.184 4.530 4.340 0.010 0.000 0.228 96 L C -0.033 176.705 176.870 -0.219 0.000 1.075 96 L CA 0.797 55.468 54.840 -0.281 0.000 0.867 96 L CB 0.175 42.030 42.059 -0.340 0.000 1.097 96 L HN 0.261 nan 8.230 nan 0.000 0.485 97 H N -1.877 117.157 119.070 -0.060 0.000 2.936 97 H HA -0.106 4.455 4.556 0.008 0.000 0.276 97 H C 0.051 175.397 175.328 0.031 0.000 1.216 97 H CA 0.466 56.538 56.048 0.040 0.000 1.132 97 H CB -2.156 27.671 29.762 0.108 0.000 1.303 97 H HN 0.029 nan 8.280 nan 0.000 0.370 98 V N 1.401 121.150 119.914 -0.276 0.000 2.470 98 V HA -0.004 4.122 4.120 0.010 0.000 0.276 98 V C 1.077 177.006 176.094 -0.276 0.000 1.040 98 V CA -0.057 61.791 62.300 -0.753 0.000 1.008 98 V CB 1.161 32.544 31.823 -0.733 0.000 0.990 98 V HN 0.257 nan 8.190 nan 0.000 0.477 99 D N 7.252 127.616 120.400 -0.060 0.000 2.383 99 D HA 0.089 4.735 4.640 0.010 0.000 0.275 99 D C -1.599 174.485 176.300 -0.360 0.000 1.344 99 D CA -0.914 53.068 54.000 -0.030 0.000 0.984 99 D CB 1.068 41.999 40.800 0.220 0.000 1.104 99 D HN 0.339 nan 8.370 nan 0.000 0.524 100 P HA -0.083 nan 4.420 nan 0.000 0.234 100 P C 0.814 177.905 177.300 -0.348 0.000 1.167 100 P CA 0.363 63.026 63.100 -0.728 0.000 0.763 100 P CB 0.327 31.614 31.700 -0.688 0.000 0.835 101 E N 0.872 120.938 120.200 -0.223 0.000 2.106 101 E HA -0.158 4.198 4.350 0.010 0.000 0.192 101 E C 1.370 177.927 176.600 -0.073 0.000 0.984 101 E CA 1.411 57.758 56.400 -0.089 0.000 0.806 101 E CB -1.134 28.549 29.700 -0.029 0.000 0.750 101 E HN 0.295 nan 8.360 nan 0.000 0.458 102 N N -0.904 117.721 118.700 -0.126 0.000 2.519 102 N HA -0.109 4.637 4.740 0.010 0.000 0.186 102 N C 0.807 176.293 175.510 -0.040 0.000 1.062 102 N CA 0.473 53.474 53.050 -0.081 0.000 0.910 102 N CB -0.082 38.405 38.487 0.001 0.000 0.958 102 N HN 0.131 nan 8.380 nan 0.000 0.445 103 F N 0.935 120.872 119.950 -0.022 0.000 2.179 103 F HA 0.132 4.663 4.527 0.005 0.000 0.292 103 F C 2.224 178.003 175.800 -0.036 0.000 1.089 103 F CA 0.464 58.441 58.000 -0.040 0.000 1.295 103 F CB -0.500 38.451 39.000 -0.081 0.000 1.041 103 F HN -0.128 nan 8.300 nan 0.000 0.487 104 R N 0.175 120.764 120.500 0.148 0.000 2.120 104 R HA -0.086 4.260 4.340 0.010 0.000 0.234 104 R C 2.179 178.479 176.300 -0.000 0.000 1.123 104 R CA 0.947 57.084 56.100 0.062 0.000 0.975 104 R CB -0.637 29.684 30.300 0.034 0.000 0.866 104 R HN 0.306 nan 8.270 nan 0.000 0.446 105 L N 0.400 121.590 121.223 -0.055 0.000 2.141 105 L HA -0.132 4.214 4.340 0.010 0.000 0.209 105 L C 2.077 178.873 176.870 -0.124 0.000 1.094 105 L CA 0.651 55.370 54.840 -0.201 0.000 0.763 105 L CB -0.095 41.790 42.059 -0.290 0.000 0.908 105 L HN 0.213 nan 8.230 nan 0.000 0.437 106 L N -1.342 119.878 121.223 -0.006 0.000 2.477 106 L HA 0.191 4.537 4.340 0.010 0.000 0.220 106 L C 1.977 178.849 176.870 0.003 0.000 1.106 106 L CA 1.300 56.157 54.840 0.027 0.000 0.851 106 L CB -0.239 41.871 42.059 0.085 0.000 0.994 106 L HN -0.007 nan 8.230 nan 0.000 0.462 107 G N -0.571 108.250 108.800 0.035 0.000 2.408 107 G HA2 -0.198 3.768 3.960 0.010 0.000 0.213 107 G HA3 -0.198 3.768 3.960 0.010 0.000 0.213 107 G C 1.300 176.225 174.900 0.041 0.000 1.177 107 G CA 0.435 45.568 45.100 0.055 0.000 0.802 107 G HN 0.382 nan 8.290 nan 0.000 0.533 108 N N 0.419 119.143 118.700 0.039 0.000 2.192 108 N HA -0.119 4.626 4.740 0.010 0.000 0.188 108 N C 2.192 177.730 175.510 0.046 0.000 1.013 108 N CA 1.078 54.155 53.050 0.044 0.000 0.863 108 N CB -0.250 38.253 38.487 0.027 0.000 0.990 108 N HN 0.211 nan 8.380 nan 0.000 0.430 109 V N 0.354 120.289 119.914 0.034 0.000 2.379 109 V HA -0.069 4.057 4.120 0.010 0.000 0.243 109 V C 2.236 178.299 176.094 -0.051 0.000 1.035 109 V CA 0.673 62.991 62.300 0.030 0.000 1.035 109 V CB -0.465 31.403 31.823 0.075 0.000 0.673 109 V HN 0.180 nan 8.190 nan 0.000 0.457 110 L N 1.351 122.524 121.223 -0.084 0.000 1.989 110 L HA -0.100 4.246 4.340 0.010 0.000 0.211 110 L C 2.350 179.100 176.870 -0.200 0.000 1.071 110 L CA 2.457 57.199 54.840 -0.162 0.000 0.749 110 L CB -0.771 41.134 42.059 -0.257 0.000 0.890 110 L HN 0.234 nan 8.230 nan 0.000 0.431 111 A N -1.539 121.200 122.820 -0.134 0.000 2.259 111 A HA -0.104 4.222 4.320 0.010 0.000 0.212 111 A C 2.129 179.581 177.584 -0.220 0.000 1.178 111 A CA 1.729 53.684 52.037 -0.137 0.000 0.734 111 A CB -0.653 18.395 19.000 0.080 0.000 0.774 111 A HN 0.555 nan 8.150 nan 0.000 0.481 112 L N -2.149 118.960 121.223 -0.191 0.000 2.547 112 L HA 0.112 4.458 4.340 0.010 0.000 0.218 112 L C 2.127 178.861 176.870 -0.227 0.000 1.048 112 L CA 0.426 55.164 54.840 -0.169 0.000 0.859 112 L CB 0.335 42.354 42.059 -0.068 0.000 1.128 112 L HN 0.099 nan 8.230 nan 0.000 0.483 113 V N -0.918 118.865 119.914 -0.219 0.000 2.427 113 V HA -0.219 3.907 4.120 0.010 0.000 0.248 113 V C 2.299 178.228 176.094 -0.275 0.000 1.051 113 V CA 1.571 63.742 62.300 -0.214 0.000 1.048 113 V CB 0.029 31.766 31.823 -0.143 0.000 0.666 113 V HN 0.220 nan 8.190 nan 0.000 0.456 114 V N 0.148 119.841 119.914 -0.370 0.000 2.270 114 V HA -0.217 3.909 4.120 0.010 0.000 0.245 114 V C 2.699 178.381 176.094 -0.687 0.000 1.043 114 V CA 2.015 64.020 62.300 -0.492 0.000 1.014 114 V CB -0.811 30.672 31.823 -0.568 0.000 0.645 114 V HN 0.551 nan 8.190 nan 0.000 0.447 115 A N -0.522 121.763 122.820 -0.891 0.000 1.978 115 A HA -0.276 4.050 4.320 0.010 0.000 0.220 115 A C 2.381 179.817 177.584 -0.247 0.000 1.170 115 A CA 2.186 53.846 52.037 -0.630 0.000 0.636 115 A CB -0.540 18.259 19.000 -0.335 0.000 0.810 115 A HN 0.495 nan 8.150 nan 0.000 0.448 116 R N -1.921 118.384 120.500 -0.324 0.000 2.127 116 R HA -0.026 4.319 4.340 0.010 0.000 0.217 116 R C 1.789 177.806 176.300 -0.471 0.000 1.074 116 R CA 1.075 56.974 56.100 -0.335 0.000 0.991 116 R CB -0.218 29.871 30.300 -0.352 0.000 0.895 116 R HN 0.727 nan 8.270 nan 0.000 0.450 117 H N -1.635 117.129 119.070 -0.510 0.000 2.502 117 H HA -0.002 4.559 4.556 0.009 0.000 0.283 117 H C 0.900 175.616 175.328 -1.021 0.000 1.015 117 H CA 1.600 57.150 56.048 -0.830 0.000 1.298 117 H CB 0.317 29.455 29.762 -1.039 0.000 1.411 117 H HN 0.189 nan 8.280 nan 0.000 0.556 118 F N -1.571 118.408 119.950 0.049 0.000 2.553 118 F HA 0.220 4.752 4.527 0.008 0.000 0.282 118 F C 2.154 178.010 175.800 0.094 0.000 1.089 118 F CA 0.222 58.281 58.000 0.099 0.000 1.411 118 F CB 0.028 39.132 39.000 0.174 0.000 1.125 118 F HN 0.249 nan 8.300 nan 0.000 0.610 119 G N 1.576 110.467 108.800 0.152 0.000 2.620 119 G HA2 -0.412 3.554 3.960 0.010 0.000 0.315 119 G HA3 -0.412 3.554 3.960 0.010 0.000 0.315 119 G C 1.232 176.249 174.900 0.195 0.000 1.179 119 G CA 0.733 45.905 45.100 0.120 0.000 0.971 119 G HN 0.238 nan 8.290 nan 0.000 0.544 120 K N 0.945 121.432 120.400 0.144 0.000 2.281 120 K HA -0.073 4.253 4.320 0.010 0.000 0.203 120 K C 1.743 178.426 176.600 0.137 0.000 1.046 120 K CA 1.326 57.687 56.287 0.123 0.000 0.938 120 K CB -0.186 32.365 32.500 0.084 0.000 0.737 120 K HN 0.472 nan 8.250 nan 0.000 0.458 121 D N -0.492 120.027 120.400 0.197 0.000 2.347 121 D HA -0.068 4.578 4.640 0.010 0.000 0.215 121 D C -0.274 176.168 176.300 0.237 0.000 0.976 121 D CA 0.547 54.667 54.000 0.199 0.000 0.884 121 D CB 0.118 41.050 40.800 0.219 0.000 0.915 121 D HN 0.021 nan 8.370 nan 0.000 0.526 122 F N 2.015 122.062 119.950 0.162 0.000 2.359 122 F HA 0.175 4.705 4.527 0.006 0.000 0.369 122 F C 0.117 175.983 175.800 0.111 0.000 1.084 122 F CA -0.679 57.418 58.000 0.161 0.000 1.096 122 F CB 0.613 39.748 39.000 0.225 0.000 1.335 122 F HN -0.330 nan 8.300 nan 0.000 0.457 123 T N 4.765 119.150 114.554 -0.281 0.000 2.918 123 T HA 0.346 4.702 4.350 0.010 0.000 0.283 123 T C -1.777 172.783 174.700 -0.232 0.000 1.001 123 T CA -1.519 60.476 62.100 -0.175 0.000 1.041 123 T CB 1.277 70.081 68.868 -0.107 0.000 1.028 123 T HN 0.335 nan 8.240 nan 0.000 0.511 124 P HA -0.378 nan 4.420 nan 0.000 0.236 124 P C 1.142 178.389 177.300 -0.089 0.000 0.763 124 P CA 1.860 64.923 63.100 -0.061 0.000 1.069 124 P CB -0.123 31.561 31.700 -0.025 0.000 0.743 125 E N -0.564 119.585 120.200 -0.085 0.000 2.136 125 E HA -0.191 4.165 4.350 0.010 0.000 0.208 125 E C 2.229 178.764 176.600 -0.109 0.000 1.035 125 E CA 1.383 57.735 56.400 -0.080 0.000 0.838 125 E CB -1.032 28.627 29.700 -0.068 0.000 0.748 125 E HN 0.334 nan 8.360 nan 0.000 0.459 126 L N -0.367 120.737 121.223 -0.198 0.000 2.253 126 L HA -0.022 4.324 4.340 0.010 0.000 0.205 126 L C 2.458 179.147 176.870 -0.301 0.000 1.078 126 L CA 0.699 55.384 54.840 -0.259 0.000 0.805 126 L CB -0.169 41.712 42.059 -0.297 0.000 0.963 126 L HN 0.223 nan 8.230 nan 0.000 0.459 127 Q N -0.119 119.395 119.800 -0.476 0.000 2.167 127 Q HA -0.182 4.163 4.340 0.010 0.000 0.202 127 Q C 2.100 178.154 176.000 0.090 0.000 0.970 127 Q CA 1.480 57.199 55.803 -0.141 0.000 0.855 127 Q CB 0.123 28.859 28.738 -0.003 0.000 0.911 127 Q HN 0.522 nan 8.270 nan 0.000 0.438 128 A N -0.247 122.581 122.820 0.013 0.000 1.969 128 A HA -0.113 4.213 4.320 0.010 0.000 0.218 128 A C 2.135 179.742 177.584 0.039 0.000 1.169 128 A CA 1.623 53.678 52.037 0.031 0.000 0.635 128 A CB -0.262 18.739 19.000 0.001 0.000 0.810 128 A HN 0.363 nan 8.150 nan 0.000 0.445 129 S N -1.876 113.836 115.700 0.020 0.000 2.446 129 S HA 0.009 4.485 4.470 0.010 0.000 0.225 129 S C 1.620 176.211 174.600 -0.016 0.000 1.016 129 S CA 0.747 58.933 58.200 -0.023 0.000 0.943 129 S CB -0.382 62.769 63.200 -0.082 0.000 0.786 129 S HN 0.650 nan 8.310 nan 0.000 0.508 130 Y N 1.885 122.254 120.300 0.114 0.000 2.397 130 Y HA 0.145 4.699 4.550 0.007 0.000 0.292 130 Y C 2.503 178.512 175.900 0.182 0.000 1.115 130 Y CA 0.519 58.744 58.100 0.208 0.000 1.208 130 Y CB -0.044 38.642 38.460 0.376 0.000 1.046 130 Y HN 0.135 nan 8.280 nan 0.000 0.552 131 Q N 0.225 120.205 119.800 0.300 0.000 2.369 131 Q HA -0.130 4.216 4.340 0.010 0.000 0.206 131 Q C 1.767 177.838 176.000 0.118 0.000 0.963 131 Q CA 0.923 56.840 55.803 0.190 0.000 0.894 131 Q CB -0.003 28.826 28.738 0.152 0.000 0.965 131 Q HN 0.461 nan 8.270 nan 0.000 0.475 132 K N -0.061 120.395 120.400 0.093 0.000 2.186 132 K HA 0.007 4.333 4.320 0.010 0.000 0.202 132 K C 1.971 178.579 176.600 0.014 0.000 1.052 132 K CA 0.407 56.714 56.287 0.034 0.000 0.965 132 K CB 0.476 32.977 32.500 0.002 0.000 0.746 132 K HN -0.026 nan 8.250 nan 0.000 0.457 133 V N 0.311 120.248 119.914 0.039 0.000 2.300 133 V HA -0.159 3.967 4.120 0.010 0.000 0.241 133 V C 2.144 178.266 176.094 0.046 0.000 1.034 133 V CA 0.990 63.295 62.300 0.007 0.000 1.021 133 V CB -0.021 31.772 31.823 -0.050 0.000 0.662 133 V HN 0.029 nan 8.190 nan 0.000 0.458 134 V N 0.483 120.523 119.914 0.210 0.000 2.317 134 V HA -0.343 3.783 4.120 0.010 0.000 0.251 134 V C 2.642 178.798 176.094 0.104 0.000 1.065 134 V CA 2.507 64.966 62.300 0.266 0.000 1.049 134 V CB -0.738 31.274 31.823 0.315 0.000 0.651 134 V HN 0.575 nan 8.190 nan 0.000 0.450 135 A N -0.593 122.264 122.820 0.061 0.000 1.968 135 A HA 0.047 4.373 4.320 0.010 0.000 0.217 135 A C 2.346 179.906 177.584 -0.041 0.000 1.169 135 A CA 1.519 53.566 52.037 0.015 0.000 0.638 135 A CB -0.965 18.051 19.000 0.028 0.000 0.812 135 A HN 0.550 nan 8.150 nan 0.000 0.446 136 G N -0.158 108.606 108.800 -0.060 0.000 2.433 136 G HA2 -0.148 3.818 3.960 0.010 0.000 0.216 136 G HA3 -0.148 3.818 3.960 0.010 0.000 0.216 136 G C 1.517 176.310 174.900 -0.179 0.000 1.186 136 G CA 1.383 46.421 45.100 -0.104 0.000 0.779 136 G HN 0.294 nan 8.290 nan 0.000 0.543 137 V N 1.663 121.421 119.914 -0.260 0.000 2.261 137 V HA -0.128 3.998 4.120 0.010 0.000 0.246 137 V C 3.349 179.109 176.094 -0.557 0.000 1.047 137 V CA 2.064 64.052 62.300 -0.519 0.000 1.015 137 V CB -1.004 30.383 31.823 -0.728 0.000 0.642 137 V HN 0.472 nan 8.190 nan 0.000 0.446 138 A N 0.211 122.844 122.820 -0.313 0.000 2.024 138 A HA -0.207 4.119 4.320 0.010 0.000 0.220 138 A C 1.924 179.418 177.584 -0.150 0.000 1.164 138 A CA 2.123 54.033 52.037 -0.213 0.000 0.643 138 A CB -0.554 18.442 19.000 -0.006 0.000 0.806 138 A HN 0.608 nan 8.150 nan 0.000 0.451 139 N N -0.847 117.765 118.700 -0.147 0.000 2.325 139 N HA 0.217 4.963 4.740 0.010 0.000 0.182 139 N C 1.483 176.905 175.510 -0.147 0.000 1.088 139 N CA 0.964 53.954 53.050 -0.099 0.000 0.879 139 N CB -0.017 38.426 38.487 -0.074 0.000 0.983 139 N HN 0.428 nan 8.380 nan 0.000 0.471 140 A N 0.168 122.863 122.820 -0.207 0.000 1.943 140 A HA 0.183 4.509 4.320 0.010 0.000 0.213 140 A C 2.060 179.584 177.584 -0.100 0.000 1.181 140 A CA 0.350 52.286 52.037 -0.167 0.000 0.653 140 A CB -0.383 18.574 19.000 -0.072 0.000 0.833 140 A HN 0.165 nan 8.150 nan 0.000 0.451 141 L N -0.605 120.405 121.223 -0.356 0.000 2.217 141 L HA -0.087 4.259 4.340 0.010 0.000 0.211 141 L C 2.630 179.464 176.870 -0.059 0.000 1.107 141 L CA 0.913 55.456 54.840 -0.495 0.000 0.783 141 L CB -0.167 41.121 42.059 -1.285 0.000 0.919 141 L HN 0.426 nan 8.230 nan 0.000 0.442 142 A N -2.014 120.835 122.820 0.048 0.000 2.238 142 A HA -0.118 4.207 4.320 0.010 0.000 0.208 142 A C 1.499 179.277 177.584 0.324 0.000 1.177 142 A CA 0.283 52.453 52.037 0.222 0.000 0.804 142 A CB -0.491 18.572 19.000 0.104 0.000 0.823 142 A HN 0.369 nan 8.150 nan 0.000 0.482 143 H N 0.866 120.067 119.070 0.219 0.000 3.289 143 H HA 0.039 4.599 4.556 0.008 0.000 0.305 143 H C 1.002 176.486 175.328 0.260 0.000 0.993 143 H CA 1.370 57.529 56.048 0.184 0.000 1.066 143 H CB -0.172 29.651 29.762 0.102 0.000 1.665 143 H HN 0.236 nan 8.280 nan 0.000 0.933 144 K N 0.961 121.451 120.400 0.150 0.000 3.245 144 K HA -0.016 4.309 4.320 0.010 0.000 0.285 144 K C -0.991 175.735 176.600 0.210 0.000 1.156 144 K CA 0.028 56.348 56.287 0.054 0.000 1.162 144 K CB -0.955 31.505 32.500 -0.067 0.000 1.365 144 K HN 0.328 nan 8.250 nan 0.000 0.316 145 Y N 1.952 122.353 120.300 0.170 0.000 2.341 145 Y HA 0.139 4.703 4.550 0.025 0.000 0.340 145 Y C 0.843 176.817 175.900 0.124 0.000 0.997 145 Y CA -0.732 57.434 58.100 0.110 0.000 1.149 145 Y CB 0.682 39.175 38.460 0.054 0.000 1.171 145 Y HN 0.317 nan 8.280 nan 0.000 0.494 146 H N 0.000 119.150 119.070 0.133 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.091 56.048 0.072 0.000 1.023 146 H CB 0.000 29.777 29.762 0.025 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496