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 1g8k_1_H DATA FIRST_RESID 1 DATA SEQUENCE RTTLAYPATA VSVAKNLAAN EPVSFTYPDT SSPCVAVKLG APVPGGVGPD DATA SEQUENCE DDIVAYSVLC THMGcPTSYD SSSKTFSCPc HFTEFDAEKA GQMICGEATA DATA SEQUENCE DLPRVLLRYD AASDALTAVG VDGLIYGRQA NVI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 2 T N -2.343 112.214 114.554 0.005 0.000 3.001 2 T HA 0.101 4.451 4.350 -0.000 0.000 0.251 2 T C 0.739 175.447 174.700 0.013 0.000 1.040 2 T CA 0.809 62.913 62.100 0.007 0.000 0.985 2 T CB 0.115 68.990 68.868 0.012 0.000 1.011 2 T HN 0.741 nan 8.240 nan 0.000 0.509 3 T N 0.800 115.366 114.554 0.019 0.000 2.943 3 T HA 0.715 5.065 4.350 -0.000 0.000 0.284 3 T C -0.000 174.700 174.700 0.001 0.000 1.015 3 T CA -1.050 61.073 62.100 0.039 0.000 1.042 3 T CB 1.193 70.103 68.868 0.071 0.000 1.055 3 T HN 0.227 nan 8.240 nan 0.000 0.500 4 L N 1.173 122.382 121.223 -0.024 0.000 2.439 4 L HA 0.566 4.906 4.340 -0.000 0.000 0.261 4 L C 0.775 177.543 176.870 -0.170 0.000 1.153 4 L CA -1.229 53.500 54.840 -0.186 0.000 0.808 4 L CB 0.672 42.466 42.059 -0.442 0.000 1.126 4 L HN 0.927 nan 8.230 nan 0.000 0.460 5 A N 2.443 125.146 122.820 -0.196 0.000 2.506 5 A HA 0.424 4.743 4.320 -0.000 0.000 0.320 5 A C -0.935 176.565 177.584 -0.141 0.000 1.424 5 A CA -0.258 51.725 52.037 -0.090 0.000 1.044 5 A CB -0.553 18.410 19.000 -0.062 0.000 1.140 5 A HN 0.505 nan 8.150 nan 0.000 0.538 6 Y N 3.299 123.605 120.300 0.009 0.000 2.299 6 Y HA 0.390 4.939 4.550 -0.000 0.000 0.326 6 Y C -1.247 174.689 175.900 0.060 0.000 1.164 6 Y CA -1.418 56.692 58.100 0.017 0.000 1.234 6 Y CB 0.706 39.226 38.460 0.099 0.000 1.219 6 Y HN 0.553 nan 8.280 nan 0.000 0.497 7 P HA 0.358 nan 4.420 nan 0.000 0.277 7 P C -1.468 176.029 177.300 0.329 0.000 1.271 7 P CA -0.637 62.586 63.100 0.205 0.000 0.795 7 P CB 0.954 32.737 31.700 0.138 0.000 1.101 8 A N 0.481 123.431 122.820 0.215 0.000 2.293 8 A HA 0.543 4.863 4.320 -0.000 0.000 0.312 8 A C -0.247 177.416 177.584 0.133 0.000 1.309 8 A CA -0.353 51.774 52.037 0.149 0.000 0.839 8 A CB 0.007 19.050 19.000 0.070 0.000 1.155 8 A HN 0.397 nan 8.150 nan 0.000 0.501 9 T N 2.520 117.154 114.554 0.133 0.000 2.772 9 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 9 T C 0.451 175.121 174.700 -0.050 0.000 0.994 9 T CA 0.028 62.193 62.100 0.108 0.000 0.951 9 T CB 1.261 70.320 68.868 0.319 0.000 0.933 9 T HN 0.993 nan 8.240 nan 0.000 0.447 10 A N 3.429 126.225 122.820 -0.040 0.000 2.488 10 A HA 0.427 4.747 4.320 -0.000 0.000 0.249 10 A C 1.128 178.616 177.584 -0.161 0.000 1.083 10 A CA -0.315 51.664 52.037 -0.095 0.000 0.768 10 A CB 0.128 19.096 19.000 -0.053 0.000 1.017 10 A HN 0.738 nan 8.150 nan 0.000 0.496 11 V N 1.909 121.664 119.914 -0.265 0.000 2.502 11 V HA 0.241 4.361 4.120 -0.000 0.000 0.234 11 V C 1.185 177.156 176.094 -0.205 0.000 1.072 11 V CA 1.674 63.738 62.300 -0.394 0.000 1.094 11 V CB 0.102 31.526 31.823 -0.665 0.000 0.761 11 V HN 0.974 nan 8.190 nan 0.000 0.489 12 S N -1.941 113.665 115.700 -0.157 0.000 2.683 12 S HA 0.478 4.948 4.470 -0.000 0.000 0.269 12 S C -1.515 173.054 174.600 -0.052 0.000 1.165 12 S CA 0.036 58.187 58.200 -0.082 0.000 0.840 12 S CB 1.473 64.632 63.200 -0.068 0.000 1.169 12 S HN 0.529 nan 8.310 nan 0.000 0.490 13 V N 1.296 121.198 119.914 -0.020 0.000 2.743 13 V HA 0.868 4.988 4.120 -0.000 0.000 0.301 13 V C 1.489 177.601 176.094 0.030 0.000 1.057 13 V CA 0.320 62.632 62.300 0.019 0.000 1.006 13 V CB 0.536 32.373 31.823 0.022 0.000 1.024 13 V HN 1.264 nan 8.190 nan 0.000 0.473 14 A N 2.044 124.917 122.820 0.088 0.000 1.940 14 A HA -0.116 4.203 4.320 -0.000 0.000 0.219 14 A C 1.997 179.571 177.584 -0.017 0.000 1.176 14 A CA 1.915 53.960 52.037 0.013 0.000 0.631 14 A CB -0.661 18.305 19.000 -0.057 0.000 0.814 14 A HN 0.941 nan 8.150 nan 0.000 0.446 15 K N -0.358 120.049 120.400 0.012 0.000 2.442 15 K HA -0.055 4.264 4.320 -0.000 0.000 0.198 15 K C 1.029 177.626 176.600 -0.005 0.000 1.042 15 K CA 0.896 57.182 56.287 -0.001 0.000 0.958 15 K CB -0.113 32.394 32.500 0.013 0.000 0.766 15 K HN 0.367 nan 8.250 nan 0.000 0.474 16 N N 0.360 119.058 118.700 -0.004 0.000 2.457 16 N HA -0.026 4.714 4.740 -0.000 0.000 0.180 16 N C -0.205 175.300 175.510 -0.010 0.000 1.050 16 N CA 0.480 53.527 53.050 -0.005 0.000 0.906 16 N CB 0.077 38.560 38.487 -0.006 0.000 0.968 16 N HN -0.021 nan 8.380 nan 0.000 0.445 17 L N 1.010 122.222 121.223 -0.018 0.000 2.367 17 L HA 0.332 4.671 4.340 -0.000 0.000 0.275 17 L C 0.486 177.347 176.870 -0.015 0.000 1.129 17 L CA -0.681 54.147 54.840 -0.020 0.000 0.839 17 L CB 0.451 42.490 42.059 -0.034 0.000 1.133 17 L HN -0.021 nan 8.230 nan 0.000 0.453 18 A N 3.299 126.115 122.820 -0.005 0.000 2.316 18 A HA 0.751 5.071 4.320 -0.000 0.000 0.284 18 A C 0.231 177.817 177.584 0.003 0.000 1.115 18 A CA -0.335 51.702 52.037 0.000 0.000 0.812 18 A CB 0.411 19.416 19.000 0.009 0.000 1.064 18 A HN 0.859 nan 8.150 nan 0.000 0.489 19 A N 2.064 124.887 122.820 0.005 0.000 2.548 19 A HA 0.366 4.686 4.320 -0.000 0.000 0.247 19 A C 0.967 178.569 177.584 0.031 0.000 1.067 19 A CA 0.656 52.700 52.037 0.012 0.000 0.757 19 A CB -0.697 18.309 19.000 0.010 0.000 0.996 19 A HN 1.660 nan 8.150 nan 0.000 0.504 20 N N -0.607 118.119 118.700 0.044 0.000 2.708 20 N HA -0.181 4.558 4.740 -0.000 0.000 0.251 20 N C -0.458 175.114 175.510 0.104 0.000 1.123 20 N CA 1.669 54.775 53.050 0.093 0.000 0.739 20 N CB -0.811 37.741 38.487 0.108 0.000 1.113 20 N HN 0.833 nan 8.380 nan 0.000 0.561 21 E N 0.689 120.917 120.200 0.047 0.000 2.101 21 E HA 0.369 4.719 4.350 -0.000 0.000 0.260 21 E C -2.438 174.165 176.600 0.006 0.000 0.897 21 E CA -2.149 54.279 56.400 0.046 0.000 0.744 21 E CB 0.882 30.602 29.700 0.034 0.000 1.140 21 E HN 0.181 nan 8.360 nan 0.000 0.419 22 P HA 0.017 nan 4.420 nan 0.000 0.269 22 P C -0.636 176.677 177.300 0.022 0.000 1.209 22 P CA -0.220 62.837 63.100 -0.071 0.000 0.776 22 P CB 1.032 32.638 31.700 -0.156 0.000 0.876 23 V N 2.690 122.637 119.914 0.055 0.000 2.495 23 V HA 0.225 4.345 4.120 -0.000 0.000 0.298 23 V C 0.473 176.690 176.094 0.205 0.000 1.031 23 V CA -0.346 62.017 62.300 0.104 0.000 0.871 23 V CB 1.693 33.559 31.823 0.073 0.000 0.988 23 V HN 0.555 nan 8.190 nan 0.000 0.432 24 S N 5.253 121.065 115.700 0.186 0.000 2.554 24 S HA 0.854 5.324 4.470 -0.000 0.000 0.278 24 S C -0.618 174.168 174.600 0.310 0.000 1.242 24 S CA -0.356 57.960 58.200 0.194 0.000 1.051 24 S CB 0.760 64.028 63.200 0.112 0.000 0.986 24 S HN 0.663 nan 8.310 nan 0.000 0.502 25 F N -1.018 118.960 119.950 0.047 0.000 2.741 25 F HA 0.721 5.248 4.527 -0.000 0.000 0.313 25 F C -0.602 175.242 175.800 0.075 0.000 1.153 25 F CA -1.165 56.866 58.000 0.052 0.000 0.931 25 F CB 0.759 39.782 39.000 0.038 0.000 1.335 25 F HN 0.464 nan 8.300 nan 0.000 0.460 26 T N -0.383 114.253 114.554 0.137 0.000 2.855 26 T HA 0.735 5.084 4.350 -0.000 0.000 0.281 26 T C -1.613 173.221 174.700 0.223 0.000 1.007 26 T CA -0.677 61.438 62.100 0.025 0.000 1.009 26 T CB 1.723 70.621 68.868 0.050 0.000 0.983 26 T HN 1.157 nan 8.240 nan 0.000 0.455 27 Y N 2.882 123.151 120.300 -0.052 0.000 2.457 27 Y HA 0.394 4.944 4.550 -0.000 0.000 0.322 27 Y C -2.630 173.285 175.900 0.024 0.000 1.218 27 Y CA -1.707 56.434 58.100 0.069 0.000 1.116 27 Y CB 2.276 40.859 38.460 0.205 0.000 1.335 27 Y HN 0.501 nan 8.280 nan 0.000 0.452 28 P HA 0.144 nan 4.420 nan 0.000 0.257 28 P C -1.213 175.905 177.300 -0.303 0.000 1.325 28 P CA 0.778 63.363 63.100 -0.858 0.000 0.850 28 P CB 0.379 31.620 31.700 -0.765 0.000 1.324 29 D N -3.416 116.896 120.400 -0.147 0.000 2.639 29 D HA 0.089 4.729 4.640 -0.000 0.000 0.271 29 D C 0.767 177.055 176.300 -0.021 0.000 1.254 29 D CA -0.548 53.413 54.000 -0.065 0.000 0.810 29 D CB -0.182 40.572 40.800 -0.076 0.000 1.351 29 D HN -0.268 nan 8.370 nan 0.000 0.427 30 T N -2.651 111.902 114.554 -0.003 0.000 3.098 30 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 30 T C 1.053 175.753 174.700 -0.001 0.000 1.145 30 T CA 0.841 62.947 62.100 0.010 0.000 1.092 30 T CB -0.433 68.445 68.868 0.016 0.000 0.908 30 T HN 0.237 nan 8.240 nan 0.000 0.526 31 S N 0.722 116.414 115.700 -0.013 0.000 2.556 31 S HA 0.312 4.782 4.470 -0.000 0.000 0.216 31 S C 0.689 175.281 174.600 -0.013 0.000 0.970 31 S CA -0.385 57.809 58.200 -0.010 0.000 0.912 31 S CB 0.185 63.377 63.200 -0.014 0.000 0.790 31 S HN 0.508 nan 8.310 nan 0.000 0.504 32 S N 3.852 119.536 115.700 -0.028 0.000 2.532 32 S HA 0.382 4.851 4.470 -0.000 0.000 0.256 32 S C -2.913 171.642 174.600 -0.074 0.000 1.298 32 S CA -1.809 56.367 58.200 -0.040 0.000 1.166 32 S CB 0.602 63.770 63.200 -0.053 0.000 1.022 32 S HN 0.067 nan 8.310 nan 0.000 0.480 33 P HA 0.404 nan 4.420 nan 0.000 0.280 33 P C -0.672 176.500 177.300 -0.213 0.000 1.244 33 P CA -0.325 62.701 63.100 -0.123 0.000 0.784 33 P CB 0.672 32.336 31.700 -0.060 0.000 0.913 34 C N 1.954 121.016 119.300 -0.397 0.000 3.154 34 C HA 0.688 5.147 4.460 -0.000 0.000 0.312 34 C C -0.188 174.556 174.990 -0.410 0.000 1.349 34 C CA -0.468 58.217 59.018 -0.556 0.000 1.518 34 C CB 2.275 29.297 27.740 -1.196 0.000 1.934 34 C HN 0.358 nan 8.230 nan 0.000 0.462 35 V N 1.253 121.087 119.914 -0.134 0.000 2.760 35 V HA 0.812 4.932 4.120 -0.000 0.000 0.309 35 V C -0.154 176.139 176.094 0.333 0.000 1.077 35 V CA -0.167 62.235 62.300 0.169 0.000 0.910 35 V CB 1.866 33.858 31.823 0.281 0.000 1.008 35 V HN 1.150 nan 8.190 nan 0.000 0.424 36 A N 3.654 126.692 122.820 0.364 0.000 2.340 36 A HA 0.956 5.275 4.320 -0.000 0.000 0.331 36 A C -1.108 176.510 177.584 0.058 0.000 1.140 36 A CA -0.701 51.461 52.037 0.207 0.000 0.801 36 A CB 1.966 21.023 19.000 0.095 0.000 1.234 36 A HN 1.220 nan 8.150 nan 0.000 0.469 37 V N 1.989 121.908 119.914 0.009 0.000 2.891 37 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 37 V C -0.726 175.354 176.094 -0.024 0.000 1.171 37 V CA -0.765 61.499 62.300 -0.060 0.000 0.943 37 V CB 1.960 33.643 31.823 -0.232 0.000 1.037 37 V HN 0.973 nan 8.190 nan 0.000 0.427 38 K N 5.908 126.292 120.400 -0.026 0.000 2.273 38 K HA 0.401 4.721 4.320 -0.000 0.000 0.287 38 K C 0.581 177.184 176.600 0.006 0.000 1.089 38 K CA -0.439 55.835 56.287 -0.022 0.000 0.909 38 K CB 0.922 33.400 32.500 -0.035 0.000 1.123 38 K HN 0.816 nan 8.250 nan 0.000 0.473 39 L N 3.259 124.497 121.223 0.025 0.000 2.201 39 L HA -0.043 4.296 4.340 -0.000 0.000 0.212 39 L C 1.547 178.441 176.870 0.040 0.000 1.105 39 L CA 1.285 56.159 54.840 0.056 0.000 0.775 39 L CB -0.259 41.846 42.059 0.078 0.000 0.913 39 L HN 1.153 nan 8.230 nan 0.000 0.440 40 G N -0.768 108.042 108.800 0.016 0.000 2.234 40 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.235 40 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.235 40 G C 0.203 175.107 174.900 0.006 0.000 0.997 40 G CA -0.072 45.033 45.100 0.009 0.000 0.623 40 G HN 0.614 nan 8.290 nan 0.000 0.514 41 A N 0.762 123.590 122.820 0.013 0.000 2.449 41 A HA 0.854 5.174 4.320 -0.000 0.000 0.302 41 A C -2.761 174.831 177.584 0.013 0.000 1.048 41 A CA -1.146 50.897 52.037 0.011 0.000 0.708 41 A CB 2.043 21.054 19.000 0.017 0.000 1.274 41 A HN 0.202 nan 8.150 nan 0.000 0.410 42 P HA 0.313 nan 4.420 nan 0.000 0.266 42 P C -0.267 177.045 177.300 0.019 0.000 1.195 42 P CA 0.266 63.369 63.100 0.005 0.000 0.768 42 P CB 0.798 32.497 31.700 -0.001 0.000 0.838 43 V N -0.229 119.699 119.914 0.024 0.000 3.007 43 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 43 V C -2.869 173.243 176.094 0.031 0.000 1.120 43 V CA -3.197 59.127 62.300 0.039 0.000 0.980 43 V CB 1.282 33.145 31.823 0.066 0.000 1.033 43 V HN 0.222 nan 8.190 nan 0.000 0.429 44 P HA 0.333 nan 4.420 nan 0.000 0.262 44 P C 1.054 178.368 177.300 0.023 0.000 1.182 44 P CA 1.954 65.071 63.100 0.028 0.000 0.761 44 P CB 0.711 32.431 31.700 0.034 0.000 0.795 45 G N 2.085 110.891 108.800 0.009 0.000 2.234 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 45 G C 0.682 175.571 174.900 -0.018 0.000 0.987 45 G CA -0.108 44.990 45.100 -0.005 0.000 0.625 45 G HN 0.905 nan 8.290 nan 0.000 0.532 46 G N -0.407 108.387 108.800 -0.010 0.000 2.544 46 G HA2 0.642 4.601 3.960 -0.000 0.000 0.242 46 G HA3 0.642 4.601 3.960 -0.000 0.000 0.242 46 G C 0.481 175.356 174.900 -0.040 0.000 1.247 46 G CA 0.702 45.787 45.100 -0.025 0.000 0.840 46 G HN 1.608 nan 8.290 nan 0.000 0.578 47 V N -0.148 119.729 119.914 -0.061 0.000 3.204 47 V HA 1.039 5.159 4.120 -0.000 0.000 0.316 47 V C 0.810 176.794 176.094 -0.182 0.000 1.160 47 V CA -0.000 62.257 62.300 -0.070 0.000 1.044 47 V CB 0.922 32.736 31.823 -0.014 0.000 1.136 47 V HN 2.480 nan 8.190 nan 0.000 0.455 48 G N 0.513 109.108 108.800 -0.342 0.000 2.712 48 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.683 48 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.683 48 G C -1.615 173.011 174.900 -0.457 0.000 1.320 48 G CA -0.095 44.542 45.100 -0.772 0.000 0.847 48 G HN 0.870 nan 8.290 nan 0.000 0.553 49 P HA -0.047 nan 4.420 nan 0.000 0.217 49 P C 0.792 178.019 177.300 -0.120 0.000 1.148 49 P CA 2.036 65.020 63.100 -0.193 0.000 0.828 49 P CB 0.133 31.744 31.700 -0.148 0.000 0.783 50 D N -0.778 119.545 120.400 -0.129 0.000 2.368 50 D HA 0.007 4.647 4.640 -0.000 0.000 0.218 50 D C -0.109 176.151 176.300 -0.067 0.000 1.112 50 D CA -0.158 53.795 54.000 -0.077 0.000 0.834 50 D CB -0.621 40.141 40.800 -0.064 0.000 0.953 50 D HN -0.146 nan 8.370 nan 0.000 0.505 51 D N 1.287 121.635 120.400 -0.086 0.000 2.701 51 D HA -0.199 4.441 4.640 -0.000 0.000 0.235 51 D C -0.196 176.078 176.300 -0.043 0.000 1.155 51 D CA 1.146 55.110 54.000 -0.060 0.000 0.649 51 D CB -0.812 39.969 40.800 -0.032 0.000 1.050 51 D HN 0.589 nan 8.370 nan 0.000 0.425 52 D N -0.969 119.397 120.400 -0.057 0.000 2.540 52 D HA 0.108 4.748 4.640 -0.000 0.000 0.229 52 D C 0.604 176.888 176.300 -0.027 0.000 1.250 52 D CA -0.242 53.742 54.000 -0.027 0.000 0.817 52 D CB -0.092 40.696 40.800 -0.020 0.000 1.060 52 D HN 0.270 nan 8.370 nan 0.000 0.508 53 I N 1.715 122.250 120.570 -0.058 0.000 2.331 53 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 53 I C 0.138 176.225 176.117 -0.049 0.000 0.998 53 I CA -1.096 60.170 61.300 -0.057 0.000 1.267 53 I CB 1.699 39.641 38.000 -0.096 0.000 1.386 53 I HN -0.098 nan 8.210 nan 0.000 0.476 54 V N 2.950 122.848 119.914 -0.026 0.000 3.102 54 V HA 1.035 5.154 4.120 -0.000 0.000 0.312 54 V C -0.520 175.520 176.094 -0.091 0.000 1.135 54 V CA -0.644 61.609 62.300 -0.080 0.000 1.022 54 V CB 1.804 33.624 31.823 -0.006 0.000 1.056 54 V HN 0.825 nan 8.190 nan 0.000 0.436 55 A N 1.372 124.024 122.820 -0.280 0.000 2.572 55 A HA 0.974 5.294 4.320 -0.000 0.000 0.295 55 A C -1.819 175.476 177.584 -0.481 0.000 1.072 55 A CA -0.633 51.327 52.037 -0.129 0.000 0.691 55 A CB 1.768 20.819 19.000 0.085 0.000 1.291 55 A HN 1.139 nan 8.150 nan 0.000 0.404 56 Y N -0.353 119.913 120.300 -0.058 0.000 2.597 56 Y HA 0.601 5.151 4.550 -0.000 0.000 0.340 56 Y C 0.617 176.344 175.900 -0.289 0.000 1.097 56 Y CA -0.427 57.540 58.100 -0.221 0.000 1.037 56 Y CB 2.165 40.339 38.460 -0.476 0.000 1.305 56 Y HN 0.731 nan 8.280 nan 0.000 0.463 57 S N 0.487 116.129 115.700 -0.097 0.000 2.564 57 S HA 0.262 4.732 4.470 -0.000 0.000 0.278 57 S C 0.614 175.056 174.600 -0.263 0.000 1.333 57 S CA -0.212 57.896 58.200 -0.153 0.000 1.048 57 S CB 0.580 63.722 63.200 -0.097 0.000 0.900 57 S HN 0.776 nan 8.310 nan 0.000 0.505 58 V N 4.042 123.818 119.914 -0.230 0.000 3.621 58 V HA 0.427 4.547 4.120 -0.000 0.000 0.285 58 V C 0.305 176.310 176.094 -0.149 0.000 1.346 58 V CA -0.008 62.142 62.300 -0.249 0.000 1.104 58 V CB -0.780 30.987 31.823 -0.093 0.000 0.913 58 V HN 0.699 nan 8.190 nan 0.000 0.432 59 L N 1.908 123.062 121.223 -0.116 0.000 2.361 59 L HA 0.263 4.603 4.340 -0.000 0.000 0.278 59 L C 0.743 177.552 176.870 -0.100 0.000 1.113 59 L CA -0.250 54.544 54.840 -0.078 0.000 0.849 59 L CB 0.694 42.764 42.059 0.018 0.000 1.155 59 L HN 0.336 nan 8.230 nan 0.000 0.452 60 C N 3.607 122.860 119.300 -0.079 0.000 2.538 60 C HA -0.016 4.443 4.460 -0.000 0.000 0.408 60 C C 2.049 177.067 174.990 0.048 0.000 1.421 60 C CA 0.132 59.170 59.018 0.034 0.000 1.642 60 C CB 0.062 27.878 27.740 0.126 0.000 2.553 60 C HN 0.987 nan 8.230 nan 0.000 0.604 61 T N 1.853 116.488 114.554 0.135 0.000 3.113 61 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 61 T C 1.513 176.384 174.700 0.286 0.000 1.143 61 T CA 1.626 63.845 62.100 0.198 0.000 1.090 61 T CB -0.506 68.447 68.868 0.141 0.000 0.922 61 T HN 0.947 nan 8.240 nan 0.000 0.521 62 H N 1.364 120.535 119.070 0.168 0.000 2.266 62 H HA 0.199 4.755 4.556 -0.000 0.000 0.308 62 H C 1.163 176.551 175.328 0.101 0.000 1.057 62 H CA 1.009 57.130 56.048 0.123 0.000 1.330 62 H CB 0.073 29.900 29.762 0.108 0.000 1.400 62 H HN 0.356 nan 8.280 nan 0.000 0.503 63 M N -0.640 118.874 119.600 -0.143 0.000 2.625 63 M HA 0.214 4.694 4.480 -0.000 0.000 0.396 63 M C 0.735 176.588 176.300 -0.745 0.000 1.174 63 M CA 0.495 55.634 55.300 -0.269 0.000 0.898 63 M CB 2.335 34.778 32.600 -0.262 0.000 1.450 63 M HN 0.586 nan 8.290 nan 0.000 0.522 64 G N 0.590 108.777 108.800 -1.022 0.000 2.176 64 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 64 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 64 G C 0.155 174.685 174.900 -0.617 0.000 0.979 64 G CA -0.247 43.923 45.100 -1.549 0.000 0.641 64 G HN 0.505 nan 8.290 nan 0.000 0.530 65 c N 2.471 120.862 118.600 -0.348 0.000 2.642 65 c HA 0.422 4.992 4.570 -0.000 0.000 0.420 65 c C -1.191 172.827 174.090 -0.119 0.000 1.349 65 c CA -0.694 55.521 56.329 -0.190 0.000 1.821 65 c CB 0.484 42.901 42.510 -0.156 0.000 2.637 65 c HN 0.389 nan 8.230 nan 0.000 0.605 66 P HA 0.182 nan 4.420 nan 0.000 0.271 66 P C 0.067 177.380 177.300 0.021 0.000 1.216 66 P CA 0.297 63.382 63.100 -0.025 0.000 0.771 66 P CB 0.469 32.164 31.700 -0.008 0.000 0.864 67 T N -0.318 114.279 114.554 0.071 0.000 2.918 67 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 67 T C 0.069 174.908 174.700 0.232 0.000 1.001 67 T CA -0.668 61.532 62.100 0.167 0.000 1.041 67 T CB 0.550 69.579 68.868 0.268 0.000 1.028 67 T HN 0.344 nan 8.240 nan 0.000 0.511 68 S N 0.788 116.624 115.700 0.225 0.000 2.532 68 S HA 0.460 4.930 4.470 -0.000 0.000 0.301 68 S C -1.008 173.689 174.600 0.162 0.000 1.083 68 S CA -1.042 57.277 58.200 0.197 0.000 1.025 68 S CB 0.848 64.104 63.200 0.094 0.000 1.056 68 S HN 0.799 nan 8.310 nan 0.000 0.494 69 Y N 2.045 122.312 120.300 -0.054 0.000 2.359 69 Y HA 0.320 4.870 4.550 -0.000 0.000 0.334 69 Y C -0.124 175.639 175.900 -0.228 0.000 1.058 69 Y CA -0.056 57.807 58.100 -0.396 0.000 1.244 69 Y CB 0.688 38.907 38.460 -0.401 0.000 1.187 69 Y HN 0.784 nan 8.280 nan 0.000 0.510 70 D N 3.879 123.765 120.400 -0.856 0.000 2.412 70 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 70 D C 0.297 176.081 176.300 -0.861 0.000 1.093 70 D CA -0.036 53.604 54.000 -0.600 0.000 0.850 70 D CB 1.652 42.238 40.800 -0.356 0.000 1.046 70 D HN 0.720 nan 8.370 nan 0.000 0.507 71 S N 1.776 117.141 115.700 -0.558 0.000 2.383 71 S HA -0.189 4.280 4.470 -0.000 0.000 0.229 71 S C 2.000 176.470 174.600 -0.216 0.000 1.030 71 S CA 1.467 59.470 58.200 -0.327 0.000 1.002 71 S CB -0.076 63.089 63.200 -0.058 0.000 0.829 71 S HN 0.703 nan 8.310 nan 0.000 0.467 72 S N 1.751 117.339 115.700 -0.186 0.000 2.402 72 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 72 S C 1.726 176.252 174.600 -0.124 0.000 1.021 72 S CA 1.266 59.394 58.200 -0.119 0.000 0.974 72 S CB -0.356 62.788 63.200 -0.094 0.000 0.800 72 S HN 0.582 nan 8.310 nan 0.000 0.484 73 S N 0.241 115.831 115.700 -0.184 0.000 2.540 73 S HA 0.358 4.828 4.470 -0.000 0.000 0.222 73 S C 0.269 174.774 174.600 -0.158 0.000 1.008 73 S CA -0.448 57.666 58.200 -0.144 0.000 0.939 73 S CB -0.466 62.655 63.200 -0.133 0.000 0.865 73 S HN 0.489 nan 8.310 nan 0.000 0.499 74 K N 2.099 122.335 120.400 -0.273 0.000 3.419 74 K HA -0.143 4.177 4.320 -0.000 0.000 0.272 74 K C -0.244 176.264 176.600 -0.153 0.000 0.973 74 K CA 0.927 57.097 56.287 -0.194 0.000 0.749 74 K CB -2.486 30.038 32.500 0.040 0.000 1.403 74 K HN 0.805 nan 8.250 nan 0.000 0.456 75 T N -3.011 111.317 114.554 -0.378 0.000 2.865 75 T HA 0.749 5.099 4.350 -0.000 0.000 0.294 75 T C -0.616 173.874 174.700 -0.349 0.000 1.119 75 T CA -0.976 61.013 62.100 -0.186 0.000 1.007 75 T CB 1.353 70.171 68.868 -0.084 0.000 1.225 75 T HN 0.079 nan 8.240 nan 0.000 0.515 76 F N 0.828 120.828 119.950 0.085 0.000 2.467 76 F HA 0.653 5.180 4.527 -0.000 0.000 0.336 76 F C 0.507 176.395 175.800 0.147 0.000 1.123 76 F CA -0.587 57.496 58.000 0.138 0.000 0.964 76 F CB 2.385 41.472 39.000 0.146 0.000 1.136 76 F HN 0.563 nan 8.300 nan 0.000 0.447 77 S N 2.194 118.030 115.700 0.227 0.000 2.454 77 S HA 0.385 4.855 4.470 -0.000 0.000 0.306 77 S C -1.030 173.652 174.600 0.137 0.000 1.100 77 S CA -0.630 57.652 58.200 0.136 0.000 1.087 77 S CB 1.457 64.688 63.200 0.052 0.000 1.019 77 S HN 0.762 nan 8.310 nan 0.000 0.480 78 C N 6.598 125.950 119.300 0.087 0.000 2.273 78 C HA 0.547 5.007 4.460 -0.000 0.000 0.328 78 C C -1.102 173.820 174.990 -0.113 0.000 1.275 78 C CA -2.118 56.913 59.018 0.022 0.000 1.704 78 C CB 0.455 28.215 27.740 0.034 0.000 2.326 78 C HN 0.711 nan 8.230 nan 0.000 0.517 79 P HA 0.021 nan 4.420 nan 0.000 0.233 79 P C 1.331 178.325 177.300 -0.510 0.000 1.167 79 P CA 0.964 63.941 63.100 -0.204 0.000 0.770 79 P CB 0.028 31.673 31.700 -0.091 0.000 0.837 80 c N -0.726 117.538 118.600 -0.560 0.000 2.518 80 c HA -0.004 4.566 4.570 -0.000 0.000 0.279 80 c C 1.873 175.169 174.090 -1.323 0.000 1.279 80 c CA 1.015 56.852 56.329 -0.820 0.000 1.703 80 c CB -1.863 40.250 42.510 -0.663 0.000 2.072 80 c HN 0.389 nan 8.230 nan 0.000 0.487 81 H N -2.394 116.289 119.070 -0.644 0.000 2.885 81 H HA 0.347 4.903 4.556 -0.000 0.000 0.254 81 H C 0.098 175.143 175.328 -0.473 0.000 1.185 81 H CA -0.335 55.364 56.048 -0.580 0.000 1.029 81 H CB -0.135 29.559 29.762 -0.113 0.000 1.743 81 H HN 0.286 nan 8.280 nan 0.000 0.632 82 F N -0.715 119.233 119.950 -0.002 0.000 2.965 82 F HA -0.278 4.249 4.527 -0.000 0.000 0.287 82 F C 0.095 175.841 175.800 -0.089 0.000 0.790 82 F CA 0.454 58.430 58.000 -0.039 0.000 1.279 82 F CB -2.547 36.432 39.000 -0.034 0.000 1.409 82 F HN 0.067 nan 8.300 nan 0.000 0.446 83 T N 0.732 115.230 114.554 -0.093 0.000 2.918 83 T HA 0.382 4.732 4.350 -0.000 0.000 0.302 83 T C 0.111 174.625 174.700 -0.310 0.000 1.045 83 T CA -0.087 61.858 62.100 -0.258 0.000 1.114 83 T CB 1.873 70.529 68.868 -0.352 0.000 0.965 83 T HN 0.370 nan 8.240 nan 0.000 0.540 84 E N 1.367 121.308 120.200 -0.433 0.000 2.272 84 E HA 0.510 4.859 4.350 -0.000 0.000 0.269 84 E C -1.582 174.778 176.600 -0.399 0.000 0.877 84 E CA -0.680 55.559 56.400 -0.268 0.000 0.755 84 E CB 0.990 30.630 29.700 -0.100 0.000 1.192 84 E HN 0.438 nan 8.360 nan 0.000 0.422 85 F N 1.779 121.766 119.950 0.061 0.000 2.508 85 F HA 0.288 4.815 4.527 -0.000 0.000 0.325 85 F C 0.170 176.004 175.800 0.057 0.000 1.090 85 F CA -0.969 57.058 58.000 0.046 0.000 0.945 85 F CB 1.500 40.509 39.000 0.015 0.000 1.156 85 F HN 0.315 nan 8.300 nan 0.000 0.463 86 D N 1.913 122.446 120.400 0.220 0.000 2.339 86 D HA 0.323 4.963 4.640 -0.000 0.000 0.241 86 D C 0.752 177.140 176.300 0.147 0.000 1.183 86 D CA 0.063 54.151 54.000 0.145 0.000 0.859 86 D CB 1.712 42.576 40.800 0.108 0.000 1.067 86 D HN 0.661 nan 8.370 nan 0.000 0.484 87 A N 4.076 127.002 122.820 0.176 0.000 2.121 87 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 87 A C 1.581 179.355 177.584 0.316 0.000 1.154 87 A CA 0.975 53.164 52.037 0.253 0.000 0.679 87 A CB -0.113 19.134 19.000 0.411 0.000 0.795 87 A HN 0.674 nan 8.150 nan 0.000 0.458 88 E N -0.689 119.635 120.200 0.207 0.000 2.479 88 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 88 E C -0.029 176.660 176.600 0.148 0.000 1.049 88 E CA 0.181 56.680 56.400 0.164 0.000 0.870 88 E CB 0.252 30.019 29.700 0.111 0.000 0.944 88 E HN 0.206 nan 8.360 nan 0.000 0.492 89 K N 0.159 120.658 120.400 0.165 0.000 3.123 89 K HA 0.297 4.617 4.320 -0.000 0.000 0.209 89 K C -0.308 176.398 176.600 0.176 0.000 1.132 89 K CA -0.299 56.072 56.287 0.141 0.000 0.992 89 K CB 1.120 33.684 32.500 0.107 0.000 0.773 89 K HN 0.068 nan 8.250 nan 0.000 0.458 90 A N 0.631 123.599 122.820 0.247 0.000 2.704 90 A HA -0.171 4.148 4.320 -0.000 0.000 0.299 90 A C 1.079 178.871 177.584 0.347 0.000 1.507 90 A CA 1.375 53.599 52.037 0.311 0.000 0.776 90 A CB -2.272 16.828 19.000 0.166 0.000 1.027 90 A HN 0.941 nan 8.150 nan 0.000 0.475 91 G N -1.985 106.976 108.800 0.269 0.000 2.148 91 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 91 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 91 G C 0.077 175.105 174.900 0.214 0.000 0.981 91 G CA 1.145 46.296 45.100 0.085 0.000 0.670 91 G HN 1.957 nan 8.290 nan 0.000 0.528 92 Q N -0.134 119.785 119.800 0.199 0.000 2.269 92 Q HA 0.314 4.654 4.340 -0.000 0.000 0.300 92 Q C 1.026 177.155 176.000 0.214 0.000 1.070 92 Q CA -0.104 55.809 55.803 0.183 0.000 0.957 92 Q CB 0.206 29.018 28.738 0.123 0.000 1.131 92 Q HN 0.540 nan 8.270 nan 0.000 0.377 93 M N 5.707 125.433 119.600 0.209 0.000 2.307 93 M HA 0.007 4.487 4.480 -0.000 0.000 0.346 93 M C 0.080 176.352 176.300 -0.046 0.000 1.552 93 M CA 0.194 55.503 55.300 0.016 0.000 1.116 93 M CB 0.469 33.049 32.600 -0.032 0.000 1.889 93 M HN 0.828 nan 8.290 nan 0.000 0.460 94 I N 4.041 124.553 120.570 -0.096 0.000 2.286 94 I HA -0.070 4.100 4.170 -0.000 0.000 0.245 94 I C 0.752 176.821 176.117 -0.080 0.000 1.104 94 I CA 0.548 61.812 61.300 -0.060 0.000 1.397 94 I CB 0.233 38.202 38.000 -0.052 0.000 1.072 94 I HN 0.785 nan 8.210 nan 0.000 0.417 95 C N 0.065 119.284 119.300 -0.134 0.000 3.283 95 C HA 0.712 5.171 4.460 -0.000 0.000 0.359 95 C C -0.253 174.633 174.990 -0.174 0.000 1.160 95 C CA 0.208 59.158 59.018 -0.114 0.000 1.232 95 C CB 0.688 28.384 27.740 -0.073 0.000 1.571 95 C HN 0.680 nan 8.230 nan 0.000 0.522 96 G N 3.959 112.672 108.800 -0.145 0.000 2.356 96 G HA2 0.306 4.266 3.960 -0.000 0.000 0.288 96 G HA3 0.306 4.266 3.960 -0.000 0.000 0.288 96 G C -0.544 174.242 174.900 -0.189 0.000 1.302 96 G CA 0.081 45.072 45.100 -0.181 0.000 0.887 96 G HN 0.656 nan 8.290 nan 0.000 0.521 97 E N -0.345 119.677 120.200 -0.296 0.000 2.481 97 E HA 0.424 4.773 4.350 -0.000 0.000 0.198 97 E C 1.391 177.798 176.600 -0.322 0.000 1.027 97 E CA 0.543 56.690 56.400 -0.421 0.000 0.900 97 E CB 0.851 30.052 29.700 -0.832 0.000 0.993 97 E HN 0.850 nan 8.360 nan 0.000 0.482 98 A N 1.107 123.848 122.820 -0.132 0.000 2.346 98 A HA 0.312 4.632 4.320 -0.000 0.000 0.252 98 A C 1.076 178.720 177.584 0.099 0.000 1.089 98 A CA 0.283 52.391 52.037 0.117 0.000 0.797 98 A CB 0.248 19.425 19.000 0.295 0.000 1.047 98 A HN 0.124 nan 8.150 nan 0.000 0.494 99 T N -2.418 112.221 114.554 0.141 0.000 3.200 99 T HA 0.600 4.950 4.350 -0.000 0.000 0.284 99 T C 0.000 174.769 174.700 0.115 0.000 1.009 99 T CA 0.468 62.630 62.100 0.104 0.000 0.907 99 T CB -0.259 68.661 68.868 0.087 0.000 1.120 99 T HN 1.604 nan 8.240 nan 0.000 0.534 100 A N 0.694 123.608 122.820 0.156 0.000 2.515 100 A HA 0.674 4.994 4.320 -0.000 0.000 0.298 100 A C -1.226 176.476 177.584 0.195 0.000 1.059 100 A CA -0.830 51.290 52.037 0.138 0.000 0.698 100 A CB 1.258 20.323 19.000 0.108 0.000 1.289 100 A HN 0.190 nan 8.150 nan 0.000 0.404 101 D N 0.395 120.889 120.400 0.156 0.000 2.360 101 D HA 0.304 4.944 4.640 -0.000 0.000 0.242 101 D C 0.145 176.425 176.300 -0.034 0.000 1.184 101 D CA -0.007 54.096 54.000 0.172 0.000 0.930 101 D CB 0.612 41.503 40.800 0.151 0.000 1.161 101 D HN 0.372 nan 8.370 nan 0.000 0.447 102 L N 2.357 123.394 121.223 -0.309 0.000 2.513 102 L HA 0.146 4.485 4.340 -0.000 0.000 0.272 102 L C -2.220 174.578 176.870 -0.120 0.000 1.187 102 L CA -0.838 53.669 54.840 -0.557 0.000 0.895 102 L CB 0.006 41.516 42.059 -0.915 0.000 1.147 102 L HN 0.138 nan 8.230 nan 0.000 0.483 103 P HA 0.111 nan 4.420 nan 0.000 0.264 103 P C -1.168 176.159 177.300 0.044 0.000 1.193 103 P CA -0.032 63.067 63.100 -0.002 0.000 0.763 103 P CB 0.473 32.164 31.700 -0.016 0.000 0.810 104 R N 2.211 122.707 120.500 -0.007 0.000 2.297 104 R HA 0.384 4.724 4.340 -0.000 0.000 0.308 104 R C -0.665 175.543 176.300 -0.153 0.000 1.029 104 R CA -0.657 55.336 56.100 -0.178 0.000 0.929 104 R CB 0.485 30.682 30.300 -0.172 0.000 1.046 104 R HN 0.220 nan 8.270 nan 0.000 0.461 105 V N 5.543 125.340 119.914 -0.195 0.000 2.432 105 V HA 0.201 4.321 4.120 -0.000 0.000 0.271 105 V C 0.284 176.284 176.094 -0.157 0.000 1.046 105 V CA -0.546 61.699 62.300 -0.092 0.000 0.945 105 V CB 0.738 32.572 31.823 0.019 0.000 0.992 105 V HN 0.549 nan 8.190 nan 0.000 0.471 106 L N 6.683 127.812 121.223 -0.156 0.000 2.360 106 L HA 0.395 4.735 4.340 -0.000 0.000 0.276 106 L C -0.278 176.486 176.870 -0.176 0.000 1.121 106 L CA 0.041 54.786 54.840 -0.159 0.000 0.845 106 L CB 0.345 42.313 42.059 -0.151 0.000 1.143 106 L HN 0.425 nan 8.230 nan 0.000 0.452 107 L N 4.372 125.508 121.223 -0.145 0.000 2.329 107 L HA 0.562 4.902 4.340 -0.000 0.000 0.279 107 L C 0.030 176.850 176.870 -0.083 0.000 1.014 107 L CA -0.553 54.205 54.840 -0.138 0.000 0.814 107 L CB 1.931 43.916 42.059 -0.124 0.000 1.257 107 L HN 0.585 nan 8.230 nan 0.000 0.424 108 R N 2.106 122.558 120.500 -0.080 0.000 2.346 108 R HA 0.329 4.669 4.340 -0.000 0.000 0.311 108 R C -1.643 174.656 176.300 -0.002 0.000 0.983 108 R CA -0.489 55.584 56.100 -0.044 0.000 0.880 108 R CB 1.156 31.415 30.300 -0.068 0.000 1.100 108 R HN 0.591 nan 8.270 nan 0.000 0.453 109 Y N 3.662 123.916 120.300 -0.077 0.000 2.331 109 Y HA 0.238 4.788 4.550 -0.000 0.000 0.338 109 Y C -1.027 174.840 175.900 -0.054 0.000 0.976 109 Y CA -0.721 57.337 58.100 -0.069 0.000 1.137 109 Y CB 1.345 39.768 38.460 -0.061 0.000 1.172 109 Y HN 0.583 nan 8.280 nan 0.000 0.478 110 D N 5.175 125.048 120.400 -0.880 0.000 2.427 110 D HA 0.290 4.930 4.640 -0.000 0.000 0.226 110 D C 0.518 176.294 176.300 -0.874 0.000 1.076 110 D CA 0.113 53.727 54.000 -0.644 0.000 0.849 110 D CB 1.750 42.343 40.800 -0.345 0.000 1.052 110 D HN 0.826 nan 8.370 nan 0.000 0.515 111 A N 3.689 126.110 122.820 -0.665 0.000 1.972 111 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 111 A C 2.039 179.513 177.584 -0.184 0.000 1.169 111 A CA 1.710 53.539 52.037 -0.346 0.000 0.635 111 A CB -0.321 18.640 19.000 -0.065 0.000 0.810 111 A HN 0.617 nan 8.150 nan 0.000 0.446 112 A N -0.019 122.699 122.820 -0.171 0.000 1.969 112 A HA -0.026 4.293 4.320 -0.000 0.000 0.218 112 A C 2.327 179.855 177.584 -0.094 0.000 1.169 112 A CA 2.178 54.154 52.037 -0.102 0.000 0.635 112 A CB -0.508 18.439 19.000 -0.087 0.000 0.810 112 A HN 1.004 nan 8.150 nan 0.000 0.445 113 S N -2.956 112.664 115.700 -0.133 0.000 2.526 113 S HA 0.224 4.694 4.470 -0.000 0.000 0.220 113 S C 0.562 175.114 174.600 -0.080 0.000 1.017 113 S CA 0.961 59.103 58.200 -0.097 0.000 0.930 113 S CB 0.301 63.441 63.200 -0.100 0.000 0.856 113 S HN 0.473 nan 8.310 nan 0.000 0.497 114 D N 0.756 121.080 120.400 -0.126 0.000 3.028 114 D HA -0.161 4.479 4.640 -0.000 0.000 0.207 114 D C 0.156 176.481 176.300 0.042 0.000 1.100 114 D CA 0.949 54.960 54.000 0.018 0.000 0.995 114 D CB -1.559 39.305 40.800 0.106 0.000 1.108 114 D HN 0.836 nan 8.370 nan 0.000 0.421 115 A N 0.065 122.820 122.820 -0.107 0.000 2.425 115 A HA 0.562 4.882 4.320 -0.000 0.000 0.249 115 A C 0.186 177.749 177.584 -0.035 0.000 1.084 115 A CA -0.055 51.944 52.037 -0.064 0.000 0.781 115 A CB 0.511 19.455 19.000 -0.093 0.000 1.019 115 A HN 0.293 nan 8.150 nan 0.000 0.490 116 L N 2.194 123.412 121.223 -0.009 0.000 2.287 116 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 116 L C -0.175 176.614 176.870 -0.134 0.000 1.022 116 L CA -0.123 54.699 54.840 -0.029 0.000 0.814 116 L CB 1.971 43.998 42.059 -0.054 0.000 1.217 116 L HN 0.716 nan 8.230 nan 0.000 0.420 117 T N 2.072 116.539 114.554 -0.144 0.000 2.848 117 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 117 T C -0.158 174.395 174.700 -0.246 0.000 0.995 117 T CA -0.563 61.429 62.100 -0.179 0.000 0.970 117 T CB 1.865 70.663 68.868 -0.117 0.000 0.976 117 T HN 0.592 nan 8.240 nan 0.000 0.441 118 A N 2.088 124.683 122.820 -0.374 0.000 2.362 118 A HA 0.558 4.878 4.320 -0.000 0.000 0.276 118 A C 1.149 178.442 177.584 -0.484 0.000 1.153 118 A CA -0.525 51.153 52.037 -0.597 0.000 0.813 118 A CB 0.011 18.358 19.000 -1.088 0.000 1.081 118 A HN 1.043 nan 8.150 nan 0.000 0.507 119 V N 0.238 119.979 119.914 -0.289 0.000 3.451 119 V HA 0.661 4.781 4.120 -0.000 0.000 0.288 119 V C 0.580 176.657 176.094 -0.028 0.000 1.502 119 V CA 0.610 62.878 62.300 -0.052 0.000 1.026 119 V CB -0.399 31.391 31.823 -0.055 0.000 0.840 119 V HN 1.513 nan 8.190 nan 0.000 0.437 120 G N -0.556 108.152 108.800 -0.152 0.000 2.488 120 G HA2 0.574 4.534 3.960 -0.000 0.000 0.301 120 G HA3 0.574 4.534 3.960 -0.000 0.000 0.301 120 G C -2.002 172.687 174.900 -0.351 0.000 1.339 120 G CA -0.022 44.717 45.100 -0.601 0.000 0.803 120 G HN 0.463 nan 8.290 nan 0.000 0.482 121 V N 0.405 120.005 119.914 -0.524 0.000 2.760 121 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 121 V C -1.466 174.574 176.094 -0.090 0.000 1.077 121 V CA -0.649 61.578 62.300 -0.122 0.000 0.910 121 V CB 2.037 33.908 31.823 0.080 0.000 1.008 121 V HN 0.823 nan 8.190 nan 0.000 0.424 122 D N 2.914 123.283 120.400 -0.051 0.000 2.427 122 D HA 0.653 5.293 4.640 -0.000 0.000 0.226 122 D C 0.142 176.449 176.300 0.012 0.000 1.076 122 D CA 1.171 55.160 54.000 -0.019 0.000 0.849 122 D CB 1.087 41.870 40.800 -0.029 0.000 1.052 122 D HN 1.125 nan 8.370 nan 0.000 0.515 123 G N 1.877 110.697 108.800 0.032 0.000 2.459 123 G HA2 0.122 4.081 3.960 -0.000 0.000 0.685 123 G HA3 0.122 4.081 3.960 -0.000 0.000 0.685 123 G C -1.814 173.113 174.900 0.046 0.000 1.303 123 G CA -0.807 44.315 45.100 0.037 0.000 0.907 123 G HN 0.575 nan 8.290 nan 0.000 0.632 124 L N 1.463 122.710 121.223 0.040 0.000 2.272 124 L HA 0.737 5.077 4.340 -0.000 0.000 0.289 124 L C 0.688 177.574 176.870 0.027 0.000 1.032 124 L CA -0.985 53.876 54.840 0.034 0.000 0.810 124 L CB 0.771 42.843 42.059 0.021 0.000 1.205 124 L HN 0.556 nan 8.230 nan 0.000 0.422 125 I N 5.023 125.607 120.570 0.023 0.000 2.752 125 I HA -0.055 4.115 4.170 -0.000 0.000 0.287 125 I C -0.068 176.063 176.117 0.025 0.000 1.188 125 I CA -0.009 61.306 61.300 0.025 0.000 1.427 125 I CB 0.140 38.148 38.000 0.013 0.000 1.365 125 I HN 0.615 nan 8.210 nan 0.000 0.585 126 Y N 5.688 125.969 120.300 -0.032 0.000 2.788 126 Y HA 0.162 4.712 4.550 -0.000 0.000 0.341 126 Y C 1.275 177.160 175.900 -0.025 0.000 1.258 126 Y CA 0.712 58.799 58.100 -0.022 0.000 1.503 126 Y CB 0.434 38.881 38.460 -0.021 0.000 1.325 126 Y HN 0.819 nan 8.280 nan 0.000 0.614 127 G N 4.409 112.418 108.800 -1.319 0.000 2.160 127 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 127 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 127 G C -0.311 174.318 174.900 -0.452 0.000 1.008 127 G CA 0.364 44.778 45.100 -1.143 0.000 0.724 127 G HN 0.989 nan 8.290 nan 0.000 0.514 128 R N -1.898 118.417 120.500 -0.308 0.000 2.707 128 R HA 0.686 5.026 4.340 -0.000 0.000 0.272 128 R C 0.545 176.762 176.300 -0.138 0.000 1.011 128 R CA -0.717 55.275 56.100 -0.179 0.000 0.893 128 R CB 0.861 31.081 30.300 -0.132 0.000 1.233 128 R HN -0.004 nan 8.270 nan 0.000 0.464 129 Q N 0.793 120.528 119.800 -0.107 0.000 2.311 129 Q HA 0.115 4.454 4.340 -0.000 0.000 0.203 129 Q C -0.513 175.445 176.000 -0.070 0.000 0.954 129 Q CA 1.403 57.156 55.803 -0.083 0.000 0.885 129 Q CB 0.428 29.123 28.738 -0.072 0.000 0.963 129 Q HN 0.674 nan 8.270 nan 0.000 0.471 130 A N -0.048 122.725 122.820 -0.079 0.000 2.594 130 A HA 0.438 4.757 4.320 -0.000 0.000 0.295 130 A C -0.078 177.453 177.584 -0.088 0.000 1.071 130 A CA -0.577 51.415 52.037 -0.076 0.000 0.685 130 A CB 0.662 19.606 19.000 -0.092 0.000 1.285 130 A HN 0.106 nan 8.150 nan 0.000 0.405 131 N N -0.324 118.333 118.700 -0.071 0.000 2.205 131 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 131 N C 0.379 175.796 175.510 -0.155 0.000 1.015 131 N CA 1.416 54.432 53.050 -0.056 0.000 0.862 131 N CB -0.044 38.504 38.487 0.102 0.000 0.986 131 N HN 0.415 nan 8.380 nan 0.000 0.429 132 V N 2.150 121.911 119.914 -0.255 0.000 2.347 132 V HA 0.310 4.430 4.120 -0.000 0.000 0.280 132 V C 0.627 176.615 176.094 -0.178 0.000 1.021 132 V CA -0.558 61.580 62.300 -0.270 0.000 0.847 132 V CB 1.420 33.009 31.823 -0.390 0.000 0.990 132 V HN -0.018 nan 8.190 nan 0.000 0.444 133 I N 0.000 120.486 120.570 -0.140 0.000 2.984 133 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 133 I CA 0.000 61.236 61.300 -0.106 0.000 1.566 133 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494