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 1hcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVSETAPASR RGELAVcDAV SGWVTDRRTA VDLRGREVEV LGEVPAAGGS DATA SEQUENCE PLRQYFFETR cKADXXXXXX PGAGGGGcRG VDRRHWVSEc KAKQSYVRAL DATA SEQUENCE TADAQGRVGW RWIRIDTAcV cTLLSRT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 V N 1.926 121.841 119.914 0.002 0.000 2.238 2 V HA 0.381 4.502 4.120 0.002 0.000 0.235 2 V C 2.150 178.246 176.094 0.002 0.000 1.037 2 V CA 3.540 65.841 62.300 0.002 0.000 0.991 2 V CB -0.541 nan 31.823 nan 0.000 0.638 2 V HN 1.672 nan 8.190 nan 0.000 0.457 3 S N -3.674 112.027 115.700 0.002 0.000 2.597 3 S HA 0.124 4.595 4.470 0.002 0.000 0.275 3 S C 1.488 176.090 174.600 0.002 0.000 1.040 3 S CA 0.942 59.144 58.200 0.002 0.000 1.187 3 S CB 0.411 63.612 63.200 0.002 0.000 0.988 3 S HN 0.668 nan 8.310 nan 0.000 0.490 4 E N 0.646 120.847 120.200 0.002 0.000 2.441 4 E HA 0.306 4.657 4.350 0.002 0.000 0.212 4 E C -0.759 175.842 176.600 0.002 0.000 0.840 4 E CA 0.500 56.902 56.400 0.002 0.000 1.143 4 E CB 1.414 31.115 29.700 0.002 0.000 1.153 4 E HN 0.424 nan 8.360 nan 0.000 0.539 5 T N 0.438 114.993 114.554 0.002 0.000 2.952 5 T HA 0.600 4.951 4.350 0.002 0.000 0.305 5 T C -1.157 173.544 174.700 0.002 0.000 1.064 5 T CA -0.462 61.639 62.100 0.002 0.000 1.008 5 T CB 1.663 70.532 68.868 0.001 0.000 1.078 5 T HN 0.175 nan 8.240 nan 0.000 0.459 6 A N 4.048 126.869 122.820 0.002 0.000 2.331 6 A HA 0.738 5.059 4.320 0.002 0.000 0.283 6 A C -2.427 175.158 177.584 0.001 0.000 1.142 6 A CA -1.383 50.655 52.037 0.002 0.000 0.812 6 A CB -0.298 18.703 19.000 0.002 0.000 1.074 6 A HN 0.526 nan 8.150 nan 0.000 0.497 7 P HA 0.252 nan 4.420 nan 0.000 0.269 7 P C 0.800 178.100 177.300 0.000 0.000 1.215 7 P CA 0.300 63.400 63.100 0.001 0.000 0.780 7 P CB 0.794 32.494 31.700 0.001 0.000 0.898 8 A N 1.691 124.511 122.820 -0.000 0.000 2.070 8 A HA -0.148 4.173 4.320 0.002 0.000 0.220 8 A C 2.046 179.630 177.584 -0.000 0.000 1.159 8 A CA 1.885 53.922 52.037 -0.001 0.000 0.656 8 A CB -1.504 17.495 19.000 -0.001 0.000 0.800 8 A HN 0.603 nan 8.150 nan 0.000 0.453 9 S N -0.522 115.178 115.700 0.000 0.000 2.515 9 S HA -0.053 4.418 4.470 0.002 0.000 0.231 9 S C 1.527 176.127 174.600 0.001 0.000 0.987 9 S CA 0.842 59.042 58.200 0.000 0.000 0.936 9 S CB -0.279 62.922 63.200 0.001 0.000 0.766 9 S HN 0.631 nan 8.310 nan 0.000 0.528 10 R N 0.254 120.755 120.500 0.001 0.000 2.432 10 R HA 0.363 4.704 4.340 0.002 0.000 0.260 10 R C 0.604 176.905 176.300 0.001 0.000 0.935 10 R CA -0.177 55.924 56.100 0.001 0.000 1.080 10 R CB 0.412 30.713 30.300 0.002 0.000 1.155 10 R HN 0.348 nan 8.270 nan 0.000 0.531 11 R N -0.690 119.810 120.500 0.001 0.000 3.055 11 R HA 0.463 4.804 4.340 0.002 0.000 0.231 11 R C 0.494 176.794 176.300 0.001 0.000 1.443 11 R CA -0.652 55.449 56.100 0.001 0.000 1.063 11 R CB 0.601 30.901 30.300 0.001 0.000 1.514 11 R HN 0.025 nan 8.270 nan 0.000 0.510 12 G N -0.064 108.737 108.800 0.001 0.000 2.574 12 G HA2 0.173 4.134 3.960 0.002 0.000 0.248 12 G HA3 0.173 4.134 3.960 0.002 0.000 0.248 12 G C -0.768 174.131 174.900 -0.001 0.000 1.422 12 G CA -0.583 44.517 45.100 0.000 0.000 1.051 12 G HN 0.468 nan 8.290 nan 0.000 0.560 13 E N -0.192 120.007 120.200 -0.002 0.000 2.452 13 E HA 0.131 4.482 4.350 0.002 0.000 0.261 13 E C -0.188 176.410 176.600 -0.005 0.000 0.987 13 E CA 0.254 56.652 56.400 -0.004 0.000 0.926 13 E CB 0.684 30.381 29.700 -0.004 0.000 0.934 13 E HN 0.144 nan 8.360 nan 0.000 0.452 14 L N 1.660 122.880 121.223 -0.006 0.000 2.375 14 L HA 0.525 4.866 4.340 0.002 0.000 0.268 14 L C 0.324 177.188 176.870 -0.010 0.000 1.058 14 L CA -1.010 53.826 54.840 -0.007 0.000 0.803 14 L CB 1.128 43.183 42.059 -0.007 0.000 1.212 14 L HN 0.557 nan 8.230 nan 0.000 0.451 15 A N 1.011 123.824 122.820 -0.011 0.000 2.304 15 A HA 0.363 4.684 4.320 0.002 0.000 0.301 15 A C 0.614 178.188 177.584 -0.018 0.000 1.132 15 A CA -0.404 51.624 52.037 -0.015 0.000 0.819 15 A CB 1.423 20.414 19.000 -0.015 0.000 1.094 15 A HN 0.580 nan 8.150 nan 0.000 0.492 16 V N 0.759 120.659 119.914 -0.023 0.000 2.719 16 V HA -0.015 4.106 4.120 0.002 0.000 0.252 16 V C 0.254 176.333 176.094 -0.026 0.000 1.065 16 V CA 1.307 63.591 62.300 -0.027 0.000 1.086 16 V CB -0.233 31.567 31.823 -0.037 0.000 0.700 16 V HN 0.836 nan 8.190 nan 0.000 0.467 17 c N 1.020 119.605 118.600 -0.026 0.000 2.446 17 c HA 0.430 5.002 4.570 0.002 0.000 0.329 17 c C -0.597 173.479 174.090 -0.024 0.000 1.166 17 c CA -1.538 54.776 56.329 -0.025 0.000 1.341 17 c CB 0.759 43.251 42.510 -0.029 0.000 1.970 17 c HN 0.423 nan 8.230 nan 0.000 0.452 18 D N 2.354 122.741 120.400 -0.022 0.000 2.425 18 D HA 0.471 5.112 4.640 0.002 0.000 0.247 18 D C 0.084 176.368 176.300 -0.028 0.000 1.147 18 D CA 0.748 54.735 54.000 -0.022 0.000 0.879 18 D CB 1.425 42.213 40.800 -0.019 0.000 1.179 18 D HN 0.759 nan 8.370 nan 0.000 0.456 19 A N 1.834 124.635 122.820 -0.031 0.000 2.435 19 A HA 0.736 5.057 4.320 0.002 0.000 0.296 19 A C -1.022 176.531 177.584 -0.052 0.000 1.147 19 A CA -0.620 51.391 52.037 -0.043 0.000 0.775 19 A CB 1.762 20.735 19.000 -0.044 0.000 1.340 19 A HN 0.310 nan 8.150 nan 0.000 0.427 20 V N 0.672 120.540 119.914 -0.076 0.000 2.668 20 V HA 0.551 4.672 4.120 0.002 0.000 0.304 20 V C -0.163 175.835 176.094 -0.160 0.000 1.071 20 V CA -0.475 61.770 62.300 -0.093 0.000 0.894 20 V CB 1.785 33.563 31.823 -0.076 0.000 1.008 20 V HN 0.901 nan 8.190 nan 0.000 0.425 21 S N 1.943 117.516 115.700 -0.213 0.000 2.638 21 S HA 0.980 5.451 4.470 0.002 0.000 0.298 21 S C 0.211 174.536 174.600 -0.459 0.000 1.111 21 S CA -0.132 57.807 58.200 -0.435 0.000 1.027 21 S CB 1.986 64.864 63.200 -0.536 0.000 1.064 21 S HN 1.301 nan 8.310 nan 0.000 0.525 22 G N 0.069 108.463 108.800 -0.676 0.000 2.523 22 G HA2 0.484 4.445 3.960 0.002 0.000 0.291 22 G HA3 0.484 4.445 3.960 0.002 0.000 0.291 22 G C -2.213 172.409 174.900 -0.463 0.000 1.450 22 G CA -0.966 43.844 45.100 -0.483 0.000 0.790 22 G HN 0.584 nan 8.290 nan 0.000 0.496 23 W N -0.067 121.265 121.300 0.053 0.000 2.316 23 W HA 0.526 5.186 4.660 0.002 0.000 0.321 23 W C 0.011 176.614 176.519 0.141 0.000 1.203 23 W CA -0.618 56.840 57.345 0.188 0.000 1.214 23 W CB 1.859 31.456 29.460 0.229 0.000 1.169 23 W HN 0.221 nan 8.180 nan 0.000 0.561 24 V N 2.913 123.111 119.914 0.474 0.000 2.326 24 V HA 0.154 4.275 4.120 0.002 0.000 0.281 24 V C 0.663 176.973 176.094 0.361 0.000 1.015 24 V CA -0.500 62.003 62.300 0.337 0.000 0.823 24 V CB 1.119 33.123 31.823 0.303 0.000 1.009 24 V HN 0.775 nan 8.190 nan 0.000 0.436 25 T N -1.224 113.464 114.554 0.222 0.000 3.054 25 T HA 0.061 4.412 4.350 0.002 0.000 0.255 25 T C 0.573 175.346 174.700 0.123 0.000 1.035 25 T CA 0.417 62.605 62.100 0.147 0.000 0.941 25 T CB -0.092 68.784 68.868 0.013 0.000 1.026 25 T HN 0.647 nan 8.240 nan 0.000 0.533 26 D N 0.299 120.778 120.400 0.133 0.000 2.593 26 D HA 0.132 4.773 4.640 0.002 0.000 0.241 26 D C 0.371 176.740 176.300 0.114 0.000 1.257 26 D CA -0.594 53.466 54.000 0.099 0.000 0.828 26 D CB -0.222 40.617 40.800 0.066 0.000 1.049 26 D HN 0.294 nan 8.370 nan 0.000 0.490 27 R N 0.761 121.366 120.500 0.176 0.000 2.216 27 R HA 0.342 4.683 4.340 0.002 0.000 0.332 27 R C 0.043 176.428 176.300 0.142 0.000 1.056 27 R CA -0.395 55.798 56.100 0.156 0.000 0.901 27 R CB 0.507 30.925 30.300 0.196 0.000 1.039 27 R HN -0.137 nan 8.270 nan 0.000 0.456 28 R N 0.892 121.442 120.500 0.083 0.000 2.282 28 R HA 0.100 4.441 4.340 0.002 0.000 0.195 28 R C 0.090 176.418 176.300 0.046 0.000 0.909 28 R CA 0.721 56.859 56.100 0.064 0.000 1.039 28 R CB 0.914 31.240 30.300 0.043 0.000 1.015 28 R HN 0.745 nan 8.270 nan 0.000 0.513 29 T N -3.202 111.372 114.554 0.033 0.000 2.865 29 T HA 0.890 5.241 4.350 0.002 0.000 0.294 29 T C -0.832 173.867 174.700 -0.002 0.000 1.119 29 T CA -0.536 61.575 62.100 0.017 0.000 1.007 29 T CB 2.381 71.256 68.868 0.013 0.000 1.225 29 T HN 0.038 nan 8.240 nan 0.000 0.515 30 A N 0.308 123.126 122.820 -0.004 0.000 2.544 30 A HA 0.674 4.995 4.320 0.002 0.000 0.291 30 A C -1.572 176.019 177.584 0.012 0.000 1.055 30 A CA -0.787 51.239 52.037 -0.019 0.000 0.651 30 A CB 0.951 19.916 19.000 -0.057 0.000 1.296 30 A HN 1.142 nan 8.150 nan 0.000 0.431 31 V N 2.380 122.307 119.914 0.021 0.000 2.435 31 V HA 0.469 4.590 4.120 0.002 0.000 0.290 31 V C 0.065 176.229 176.094 0.117 0.000 1.030 31 V CA -0.029 62.304 62.300 0.055 0.000 0.881 31 V CB 1.198 33.047 31.823 0.043 0.000 0.983 31 V HN 1.109 nan 8.190 nan 0.000 0.445 32 D N 3.929 124.408 120.400 0.132 0.000 2.453 32 D HA 0.136 4.777 4.640 0.002 0.000 0.282 32 D C 1.082 177.527 176.300 0.241 0.000 1.222 32 D CA -0.620 53.496 54.000 0.193 0.000 1.079 32 D CB 0.399 41.280 40.800 0.134 0.000 1.128 32 D HN 0.204 nan 8.370 nan 0.000 0.568 33 L N -1.118 120.207 121.223 0.171 0.000 2.362 33 L HA 0.080 4.421 4.340 0.002 0.000 0.219 33 L C 1.831 178.734 176.870 0.055 0.000 1.134 33 L CA 1.478 56.340 54.840 0.037 0.000 0.807 33 L CB -0.581 41.437 42.059 -0.070 0.000 0.927 33 L HN 0.368 nan 8.230 nan 0.000 0.447 34 R N -1.690 118.853 120.500 0.072 0.000 2.432 34 R HA 0.314 4.655 4.340 0.002 0.000 0.260 34 R C 1.249 177.585 176.300 0.061 0.000 0.935 34 R CA 0.576 56.709 56.100 0.054 0.000 1.080 34 R CB 0.279 30.605 30.300 0.043 0.000 1.155 34 R HN 0.379 nan 8.270 nan 0.000 0.531 35 G N 1.382 110.232 108.800 0.083 0.000 2.199 35 G HA2 -0.257 3.704 3.960 0.002 0.000 0.254 35 G HA3 -0.257 3.704 3.960 0.002 0.000 0.254 35 G C 0.139 175.072 174.900 0.055 0.000 0.982 35 G CA -0.309 44.832 45.100 0.069 0.000 0.632 35 G HN 0.094 nan 8.290 nan 0.000 0.529 36 R N 1.238 121.770 120.500 0.054 0.000 2.594 36 R HA 0.387 4.728 4.340 0.002 0.000 0.272 36 R C 0.478 176.804 176.300 0.043 0.000 1.074 36 R CA -0.300 55.825 56.100 0.043 0.000 1.105 36 R CB 0.618 30.941 30.300 0.039 0.000 1.008 36 R HN 0.646 nan 8.270 nan 0.000 0.472 37 E N 1.634 121.853 120.200 0.031 0.000 2.301 37 E HA 0.313 4.664 4.350 0.002 0.000 0.275 37 E C -0.585 176.030 176.600 0.025 0.000 1.030 37 E CA -0.665 55.751 56.400 0.027 0.000 0.852 37 E CB 1.023 30.734 29.700 0.019 0.000 1.060 37 E HN 0.375 nan 8.360 nan 0.000 0.401 38 V N 0.671 120.600 119.914 0.025 0.000 3.160 38 V HA 0.562 4.683 4.120 0.002 0.000 0.310 38 V C -0.809 175.295 176.094 0.016 0.000 1.181 38 V CA -1.119 61.193 62.300 0.020 0.000 1.047 38 V CB 1.708 33.547 31.823 0.026 0.000 1.068 38 V HN 0.730 nan 8.190 nan 0.000 0.441 39 E N 0.784 120.991 120.200 0.011 0.000 2.249 39 E HA 0.604 4.955 4.350 0.002 0.000 0.280 39 E C -1.083 175.526 176.600 0.015 0.000 1.016 39 E CA -0.414 55.992 56.400 0.011 0.000 0.830 39 E CB 1.702 31.403 29.700 0.002 0.000 1.081 39 E HN 0.734 nan 8.360 nan 0.000 0.395 40 V N 5.742 125.679 119.914 0.039 0.000 2.347 40 V HA 0.248 4.369 4.120 0.002 0.000 0.280 40 V C -0.148 175.979 176.094 0.055 0.000 1.021 40 V CA -0.914 61.429 62.300 0.073 0.000 0.847 40 V CB 0.791 32.709 31.823 0.157 0.000 0.990 40 V HN 0.652 nan 8.190 nan 0.000 0.444 41 L N 3.649 124.873 121.223 0.002 0.000 2.473 41 L HA 0.328 4.669 4.340 0.002 0.000 0.268 41 L C 1.669 178.536 176.870 -0.005 0.000 1.215 41 L CA 1.064 55.888 54.840 -0.026 0.000 0.823 41 L CB 0.525 42.529 42.059 -0.092 0.000 1.099 41 L HN 0.713 nan 8.230 nan 0.000 0.483 42 G N 0.563 109.357 108.800 -0.010 0.000 2.880 42 G HA2 0.083 4.044 3.960 0.002 0.000 0.209 42 G HA3 0.083 4.044 3.960 0.002 0.000 0.209 42 G C 0.111 175.000 174.900 -0.019 0.000 1.157 42 G CA 0.197 45.297 45.100 -0.001 0.000 0.779 42 G HN 0.701 nan 8.290 nan 0.000 0.539 43 E N -1.019 119.154 120.200 -0.044 0.000 2.366 43 E HA 0.593 4.944 4.350 0.002 0.000 0.278 43 E C -1.883 174.668 176.600 -0.080 0.000 0.923 43 E CA -0.885 55.487 56.400 -0.046 0.000 0.761 43 E CB 2.094 31.775 29.700 -0.032 0.000 1.231 43 E HN -0.139 nan 8.360 nan 0.000 0.443 44 V N 2.055 121.937 119.914 -0.054 0.000 2.815 44 V HA 0.492 4.613 4.120 0.002 0.000 0.314 44 V C -2.196 173.906 176.094 0.013 0.000 1.064 44 V CA -2.107 60.166 62.300 -0.045 0.000 0.952 44 V CB 1.975 33.825 31.823 0.045 0.000 1.020 44 V HN 0.698 nan 8.190 nan 0.000 0.439 45 P HA 0.207 nan 4.420 nan 0.000 0.271 45 P C -0.235 177.106 177.300 0.068 0.000 1.226 45 P CA 0.131 63.263 63.100 0.054 0.000 0.765 45 P CB 0.931 32.677 31.700 0.077 0.000 0.835 46 A N 4.473 127.315 122.820 0.038 0.000 2.297 46 A HA 0.287 4.608 4.320 0.002 0.000 0.279 46 A C 2.007 179.609 177.584 0.031 0.000 1.219 46 A CA 0.581 52.635 52.037 0.030 0.000 0.827 46 A CB -0.971 18.038 19.000 0.015 0.000 1.129 46 A HN 0.570 nan 8.150 nan 0.000 0.511 47 A N -1.700 121.130 122.820 0.017 0.000 2.023 47 A HA 0.159 4.480 4.320 0.002 0.000 0.223 47 A C 1.500 179.091 177.584 0.013 0.000 1.180 47 A CA 2.542 54.585 52.037 0.010 0.000 0.659 47 A CB -0.760 18.241 19.000 0.002 0.000 0.817 47 A HN 2.469 nan 8.150 nan 0.000 0.466 48 G N -3.813 104.996 108.800 0.016 0.000 4.665 48 G HA2 0.563 4.524 3.960 0.002 0.000 0.227 48 G HA3 0.563 4.524 3.960 0.002 0.000 0.227 48 G C 0.182 175.090 174.900 0.013 0.000 2.385 48 G CA 0.578 45.688 45.100 0.016 0.000 0.869 48 G HN 1.506 nan 8.290 nan 0.000 0.344 49 G N -0.058 108.751 108.800 0.014 0.000 2.623 49 G HA2 0.582 4.543 3.960 0.002 0.000 0.085 49 G HA3 0.582 4.543 3.960 0.002 0.000 0.085 49 G C 0.292 175.197 174.900 0.008 0.000 1.116 49 G CA 0.714 45.820 45.100 0.009 0.000 1.200 49 G HN 1.280 nan 8.290 nan 0.000 0.556 50 S N 1.487 117.189 115.700 0.003 0.000 2.516 50 S HA 0.191 4.662 4.470 0.002 0.000 0.285 50 S C -2.235 172.365 174.600 0.000 0.000 1.312 50 S CA 0.169 58.369 58.200 -0.000 0.000 1.026 50 S CB 0.264 63.462 63.200 -0.003 0.000 0.801 50 S HN 0.299 nan 8.310 nan 0.000 0.504 51 P HA 0.352 nan 4.420 nan 0.000 0.276 51 P C -1.120 176.177 177.300 -0.005 0.000 1.235 51 P CA -0.377 62.719 63.100 -0.007 0.000 0.772 51 P CB 0.636 32.328 31.700 -0.013 0.000 0.871 52 L N 3.696 124.919 121.223 -0.000 0.000 2.365 52 L HA 0.466 4.807 4.340 0.002 0.000 0.273 52 L C -0.090 176.786 176.870 0.011 0.000 1.000 52 L CA -0.754 54.090 54.840 0.008 0.000 0.819 52 L CB 1.381 43.450 42.059 0.016 0.000 1.284 52 L HN 0.191 nan 8.230 nan 0.000 0.418 53 R N 3.249 123.764 120.500 0.025 0.000 2.537 53 R HA 0.123 4.464 4.340 0.002 0.000 0.280 53 R C -0.483 175.875 176.300 0.098 0.000 1.058 53 R CA -0.090 56.035 56.100 0.041 0.000 1.057 53 R CB 0.433 30.742 30.300 0.014 0.000 0.973 53 R HN 0.660 nan 8.270 nan 0.000 0.438 54 Q N 3.095 122.915 119.800 0.034 0.000 2.314 54 Q HA 0.284 4.625 4.340 0.002 0.000 0.259 54 Q C -1.395 174.539 176.000 -0.109 0.000 0.951 54 Q CA -0.576 55.175 55.803 -0.087 0.000 0.909 54 Q CB 0.898 29.545 28.738 -0.151 0.000 1.236 54 Q HN 0.550 nan 8.270 nan 0.000 0.444 55 Y N 1.373 121.383 120.300 -0.484 0.000 2.677 55 Y HA 0.766 5.317 4.550 0.001 0.000 0.334 55 Y C -1.685 173.832 175.900 -0.638 0.000 1.154 55 Y CA -1.649 56.182 58.100 -0.447 0.000 1.070 55 Y CB 0.993 39.401 38.460 -0.088 0.000 1.294 55 Y HN 0.378 nan 8.280 nan 0.000 0.475 56 F N 0.188 120.361 119.950 0.372 0.000 2.620 56 F HA 0.557 5.084 4.527 0.001 0.000 0.320 56 F C -1.293 174.780 175.800 0.455 0.000 1.069 56 F CA -1.128 57.058 58.000 0.311 0.000 0.953 56 F CB 1.874 40.996 39.000 0.202 0.000 1.322 56 F HN 0.456 nan 8.300 nan 0.000 0.479 57 F N 2.153 122.327 119.950 0.374 0.000 2.332 57 F HA 0.454 4.982 4.527 0.001 0.000 0.368 57 F C -0.398 175.427 175.800 0.042 0.000 1.110 57 F CA -0.274 57.764 58.000 0.062 0.000 1.087 57 F CB 0.294 39.248 39.000 -0.077 0.000 1.235 57 F HN 0.425 nan 8.300 nan 0.000 0.470 58 E N 2.957 122.949 120.200 -0.347 0.000 2.244 58 E HA 0.484 4.836 4.350 0.002 0.000 0.266 58 E C -0.990 175.362 176.600 -0.413 0.000 0.914 58 E CA -1.070 55.177 56.400 -0.255 0.000 0.794 58 E CB 2.122 31.762 29.700 -0.100 0.000 1.210 58 E HN 0.364 nan 8.360 nan 0.000 0.414 59 T N 2.278 116.684 114.554 -0.246 0.000 2.847 59 T HA 0.357 4.708 4.350 0.002 0.000 0.291 59 T C -0.378 174.245 174.700 -0.128 0.000 0.998 59 T CA -0.858 61.115 62.100 -0.212 0.000 0.967 59 T CB 0.703 69.484 68.868 -0.145 0.000 0.954 59 T HN 0.455 nan 8.240 nan 0.000 0.441 60 R N 0.801 121.231 120.500 -0.118 0.000 2.856 60 R HA 0.808 5.149 4.340 0.002 0.000 0.258 60 R C -0.745 175.514 176.300 -0.067 0.000 1.066 60 R CA -0.777 55.275 56.100 -0.081 0.000 1.045 60 R CB 0.360 30.616 30.300 -0.072 0.000 1.178 60 R HN 0.480 nan 8.270 nan 0.000 0.499 61 c N 1.205 119.774 118.600 -0.051 0.000 2.605 61 c HA 0.234 4.805 4.570 0.002 0.000 0.404 61 c C 0.619 174.685 174.090 -0.039 0.000 1.284 61 c CA -0.507 55.797 56.329 -0.042 0.000 2.199 61 c CB 0.775 43.265 42.510 -0.034 0.000 2.647 61 c HN 0.695 nan 8.230 nan 0.000 0.604 62 K N 1.773 122.153 120.400 -0.034 0.000 2.350 62 K HA 0.494 4.815 4.320 0.002 0.000 0.279 62 K C 0.170 176.756 176.600 -0.024 0.000 1.027 62 K CA -0.001 56.268 56.287 -0.030 0.000 0.969 62 K CB 0.518 33.003 32.500 -0.026 0.000 0.954 62 K HN 0.938 nan 8.250 nan 0.000 0.474 63 A N 3.634 126.441 122.820 -0.021 0.000 2.354 63 A HA 0.266 4.587 4.320 0.002 0.000 0.269 63 A C 0.422 177.999 177.584 -0.013 0.000 1.109 63 A CA -0.427 51.600 52.037 -0.017 0.000 0.800 63 A CB 0.243 19.233 19.000 -0.015 0.000 1.045 63 A HN 1.006 nan 8.150 nan 0.000 0.489 72 G N 0.798 109.592 108.800 -0.010 0.000 2.238 72 G HA2 0.136 4.097 3.960 0.002 0.000 0.217 72 G HA3 0.136 4.097 3.960 0.002 0.000 0.217 72 G C 0.342 175.233 174.900 -0.015 0.000 0.996 72 G CA 0.287 45.379 45.100 -0.014 0.000 0.632 72 G HN 0.921 nan 8.290 nan 0.000 0.503 73 A N 0.562 123.374 122.820 -0.013 0.000 2.271 73 A HA 0.783 5.104 4.320 0.002 0.000 0.288 73 A C 1.077 178.652 177.584 -0.014 0.000 1.094 73 A CA 0.644 52.672 52.037 -0.014 0.000 0.828 73 A CB 0.485 19.478 19.000 -0.011 0.000 1.091 73 A HN 1.772 nan 8.150 nan 0.000 0.493 74 G N -1.009 107.781 108.800 -0.017 0.000 2.380 74 G HA2 0.495 4.457 3.960 0.002 0.000 0.242 74 G HA3 0.495 4.457 3.960 0.002 0.000 0.242 74 G C 1.188 176.081 174.900 -0.012 0.000 1.298 74 G CA 0.494 45.583 45.100 -0.017 0.000 0.878 74 G HN 2.245 nan 8.290 nan 0.000 0.542 75 G N 1.404 110.198 108.800 -0.011 0.000 2.417 75 G HA2 -0.067 3.894 3.960 0.002 0.000 0.233 75 G HA3 -0.067 3.894 3.960 0.002 0.000 0.233 75 G C 1.016 175.914 174.900 -0.002 0.000 1.103 75 G CA 0.630 45.726 45.100 -0.006 0.000 0.647 75 G HN 1.712 nan 8.290 nan 0.000 0.512 76 G N 0.598 109.396 108.800 -0.003 0.000 2.562 76 G HA2 0.652 4.613 3.960 0.002 0.000 0.275 76 G HA3 0.652 4.613 3.960 0.002 0.000 0.275 76 G C 0.837 175.738 174.900 0.001 0.000 1.196 76 G CA 0.435 45.535 45.100 0.000 0.000 0.908 76 G HN 1.303 nan 8.290 nan 0.000 0.524 77 G N -1.627 107.177 108.800 0.007 0.000 2.614 77 G HA2 0.348 4.309 3.960 0.002 0.000 0.239 77 G HA3 0.348 4.309 3.960 0.002 0.000 0.239 77 G C 0.357 175.257 174.900 -0.001 0.000 1.240 77 G CA -0.055 45.050 45.100 0.009 0.000 0.842 77 G HN 0.828 nan 8.290 nan 0.000 0.584 78 c N 0.111 118.707 118.600 -0.006 0.000 2.443 78 c HA 0.562 5.133 4.570 0.002 0.000 0.369 78 c C 1.014 175.096 174.090 -0.013 0.000 1.241 78 c CA -0.896 55.423 56.329 -0.017 0.000 2.413 78 c CB 0.612 43.102 42.510 -0.033 0.000 2.451 78 c HN 0.833 nan 8.230 nan 0.000 0.595 79 R N 0.514 121.005 120.500 -0.016 0.000 2.438 79 R HA 0.441 4.782 4.340 0.002 0.000 0.287 79 R C 1.245 177.536 176.300 -0.015 0.000 1.077 79 R CA 1.175 57.268 56.100 -0.012 0.000 1.034 79 R CB 0.059 30.352 30.300 -0.012 0.000 0.993 79 R HN 1.209 nan 8.270 nan 0.000 0.459 80 G N 2.156 110.951 108.800 -0.009 0.000 2.225 80 G HA2 -0.265 3.696 3.960 0.002 0.000 0.254 80 G HA3 -0.265 3.696 3.960 0.002 0.000 0.254 80 G C -0.035 174.860 174.900 -0.008 0.000 0.988 80 G CA 0.124 45.219 45.100 -0.010 0.000 0.625 80 G HN 0.532 nan 8.290 nan 0.000 0.527 81 V N 1.796 121.705 119.914 -0.008 0.000 2.686 81 V HA 0.358 4.479 4.120 0.002 0.000 0.295 81 V C 0.516 176.643 176.094 0.056 0.000 1.055 81 V CA -0.190 62.111 62.300 0.002 0.000 1.050 81 V CB 1.714 33.532 31.823 -0.008 0.000 0.984 81 V HN 0.339 nan 8.190 nan 0.000 0.482 82 D N 4.149 124.623 120.400 0.123 0.000 2.402 82 D HA 0.118 4.759 4.640 0.002 0.000 0.235 82 D C 1.301 177.686 176.300 0.141 0.000 1.226 82 D CA 0.002 54.075 54.000 0.122 0.000 0.918 82 D CB 0.442 41.336 40.800 0.156 0.000 1.043 82 D HN 0.412 nan 8.370 nan 0.000 0.506 83 R N 2.299 122.834 120.500 0.057 0.000 2.200 83 R HA -0.092 4.249 4.340 0.002 0.000 0.234 83 R C 1.930 178.218 176.300 -0.020 0.000 1.127 83 R CA 0.867 56.995 56.100 0.046 0.000 0.989 83 R CB 0.232 30.544 30.300 0.020 0.000 0.869 83 R HN 0.400 nan 8.270 nan 0.000 0.459 84 R N -0.905 119.512 120.500 -0.139 0.000 2.159 84 R HA -0.138 4.203 4.340 0.002 0.000 0.237 84 R C 0.903 177.065 176.300 -0.230 0.000 1.131 84 R CA 1.475 57.417 56.100 -0.263 0.000 0.982 84 R CB -0.090 29.905 30.300 -0.508 0.000 0.868 84 R HN 0.555 nan 8.270 nan 0.000 0.453 85 H N -3.687 115.318 119.070 -0.108 0.000 3.360 85 H HA 0.154 4.711 4.556 0.002 0.000 0.262 85 H C -0.528 174.426 175.328 -0.623 0.000 1.149 85 H CA -0.739 55.072 56.048 -0.395 0.000 1.181 85 H CB 0.625 30.069 29.762 -0.530 0.000 1.564 85 H HN 0.027 nan 8.280 nan 0.000 0.565 86 W N 0.647 121.995 121.300 0.080 0.000 3.031 86 W HA 0.566 5.227 4.660 0.001 0.000 0.337 86 W C -1.262 175.270 176.519 0.021 0.000 1.187 86 W CA -0.991 56.383 57.345 0.048 0.000 1.166 86 W CB 1.560 31.044 29.460 0.040 0.000 1.437 86 W HN -0.366 nan 8.180 nan 0.000 0.551 87 V N 2.842 122.949 119.914 0.322 0.000 2.350 87 V HA 0.551 4.672 4.120 0.002 0.000 0.285 87 V C -0.197 175.994 176.094 0.162 0.000 1.014 87 V CA -0.732 61.674 62.300 0.175 0.000 0.831 87 V CB 0.834 32.730 31.823 0.123 0.000 1.000 87 V HN 0.535 nan 8.190 nan 0.000 0.433 88 S N 3.410 119.171 115.700 0.102 0.000 2.600 88 S HA 0.877 5.348 4.470 0.002 0.000 0.300 88 S C -0.901 173.713 174.600 0.024 0.000 1.087 88 S CA -0.710 57.519 58.200 0.047 0.000 0.965 88 S CB 2.769 65.978 63.200 0.015 0.000 1.089 88 S HN 0.755 nan 8.310 nan 0.000 0.496 89 E N 0.018 120.220 120.200 0.004 0.000 2.343 89 E HA 0.422 4.773 4.350 0.002 0.000 0.278 89 E C -1.582 175.009 176.600 -0.015 0.000 0.910 89 E CA -0.832 55.567 56.400 -0.002 0.000 0.757 89 E CB 1.876 31.577 29.700 0.003 0.000 1.218 89 E HN 0.829 nan 8.360 nan 0.000 0.435 90 c N 3.775 122.365 118.600 -0.017 0.000 2.415 90 c HA 0.469 5.040 4.570 0.002 0.000 0.369 90 c C -0.089 173.986 174.090 -0.024 0.000 1.279 90 c CA -0.321 55.993 56.329 -0.023 0.000 1.886 90 c CB -0.666 41.831 42.510 -0.023 0.000 2.468 90 c HN 0.509 nan 8.230 nan 0.000 0.553 91 K N 1.673 122.056 120.400 -0.029 0.000 2.443 91 K HA 0.711 5.032 4.320 0.002 0.000 0.251 91 K C -0.654 175.924 176.600 -0.036 0.000 0.972 91 K CA -0.461 55.808 56.287 -0.030 0.000 0.833 91 K CB 1.952 34.435 32.500 -0.027 0.000 1.317 91 K HN 0.670 nan 8.250 nan 0.000 0.441 92 A N 2.031 124.828 122.820 -0.039 0.000 2.409 92 A HA 0.200 4.521 4.320 0.002 0.000 0.262 92 A C -0.367 177.187 177.584 -0.050 0.000 1.113 92 A CA 0.011 52.021 52.037 -0.046 0.000 0.790 92 A CB 0.333 19.303 19.000 -0.050 0.000 1.046 92 A HN 0.433 nan 8.150 nan 0.000 0.496 93 K N 2.780 123.149 120.400 -0.052 0.000 2.206 93 K HA 0.311 4.632 4.320 0.002 0.000 0.264 93 K C -0.614 175.944 176.600 -0.070 0.000 0.967 93 K CA -0.149 56.105 56.287 -0.056 0.000 0.844 93 K CB 0.936 33.408 32.500 -0.046 0.000 1.099 93 K HN 0.889 nan 8.250 nan 0.000 0.441 94 Q N 1.215 120.957 119.800 -0.097 0.000 2.226 94 Q HA 0.373 4.714 4.340 0.002 0.000 0.256 94 Q C -0.722 175.179 176.000 -0.165 0.000 0.962 94 Q CA -0.711 55.010 55.803 -0.137 0.000 0.887 94 Q CB 1.994 30.621 28.738 -0.185 0.000 1.282 94 Q HN 0.507 nan 8.270 nan 0.000 0.449 95 S N 0.059 115.661 115.700 -0.163 0.000 2.632 95 S HA 0.566 5.037 4.470 0.002 0.000 0.289 95 S C -1.749 172.762 174.600 -0.149 0.000 1.115 95 S CA -0.520 57.606 58.200 -0.124 0.000 0.889 95 S CB 0.719 63.916 63.200 -0.004 0.000 1.116 95 S HN 0.404 nan 8.310 nan 0.000 0.486 96 Y N 1.398 121.737 120.300 0.064 0.000 2.320 96 Y HA 0.547 5.098 4.550 0.002 0.000 0.334 96 Y C 0.343 176.460 175.900 0.361 0.000 1.055 96 Y CA -0.455 57.747 58.100 0.170 0.000 1.143 96 Y CB 1.334 39.837 38.460 0.071 0.000 1.193 96 Y HN 0.427 nan 8.280 nan 0.000 0.477 97 V N 1.076 121.367 119.914 0.628 0.000 2.962 97 V HA 0.663 4.784 4.120 0.002 0.000 0.313 97 V C -0.610 175.714 176.094 0.383 0.000 1.099 97 V CA -1.587 61.049 62.300 0.560 0.000 0.971 97 V CB 2.031 34.064 31.823 0.350 0.000 1.028 97 V HN 0.726 nan 8.190 nan 0.000 0.430 98 R N 1.223 121.695 120.500 -0.048 0.000 2.441 98 R HA 0.815 5.156 4.340 0.002 0.000 0.284 98 R C -0.259 176.154 176.300 0.188 0.000 1.070 98 R CA 0.400 56.275 56.100 -0.375 0.000 1.047 98 R CB 1.438 31.252 30.300 -0.810 0.000 1.016 98 R HN 1.261 nan 8.270 nan 0.000 0.477 99 A N 3.159 126.151 122.820 0.287 0.000 2.574 99 A HA 0.347 4.668 4.320 0.002 0.000 0.297 99 A C -1.811 175.803 177.584 0.049 0.000 1.062 99 A CA -0.764 51.488 52.037 0.358 0.000 0.686 99 A CB 1.439 20.664 19.000 0.375 0.000 1.285 99 A HN 0.530 nan 8.150 nan 0.000 0.403 100 L N 2.644 123.644 121.223 -0.373 0.000 2.315 100 L HA 0.625 4.966 4.340 0.002 0.000 0.283 100 L C 0.542 177.238 176.870 -0.291 0.000 1.089 100 L CA 1.074 55.471 54.840 -0.739 0.000 0.833 100 L CB -0.093 41.401 42.059 -0.941 0.000 1.170 100 L HN 1.019 nan 8.230 nan 0.000 0.442 101 T N 2.060 116.479 114.554 -0.224 0.000 2.804 101 T HA 0.952 5.303 4.350 0.002 0.000 0.290 101 T C -0.732 173.914 174.700 -0.090 0.000 1.099 101 T CA -0.452 61.588 62.100 -0.100 0.000 1.011 101 T CB 1.606 70.455 68.868 -0.031 0.000 1.291 101 T HN 0.865 nan 8.240 nan 0.000 0.523 102 A N 1.494 124.285 122.820 -0.048 0.000 2.398 102 A HA 0.705 5.026 4.320 0.002 0.000 0.301 102 A C -0.607 176.968 177.584 -0.014 0.000 1.041 102 A CA -0.812 51.203 52.037 -0.036 0.000 0.711 102 A CB 1.095 20.074 19.000 -0.036 0.000 1.240 102 A HN 1.009 nan 8.150 nan 0.000 0.420 103 D N 1.828 122.223 120.400 -0.008 0.000 2.451 103 D HA 0.512 5.153 4.640 0.002 0.000 0.259 103 D C 1.367 177.669 176.300 0.003 0.000 1.201 103 D CA 0.083 54.085 54.000 0.003 0.000 1.028 103 D CB 0.618 41.424 40.800 0.009 0.000 1.095 103 D HN 0.526 nan 8.370 nan 0.000 0.539 104 A N 0.051 122.875 122.820 0.008 0.000 1.929 104 A HA -0.351 3.970 4.320 0.002 0.000 0.221 104 A C 2.027 179.613 177.584 0.004 0.000 1.211 104 A CA 2.643 54.684 52.037 0.007 0.000 0.657 104 A CB -0.951 18.054 19.000 0.009 0.000 0.827 104 A HN 0.584 nan 8.150 nan 0.000 0.462 105 Q N -2.007 117.795 119.800 0.004 0.000 1.889 105 Q HA 0.258 4.599 4.340 0.002 0.000 0.211 105 Q C 1.821 177.820 176.000 -0.002 0.000 0.988 105 Q CA 2.178 57.983 55.803 0.002 0.000 0.861 105 Q CB -0.517 28.222 28.738 0.003 0.000 0.922 105 Q HN 0.876 nan 8.270 nan 0.000 0.425 106 G N -2.965 105.832 108.800 -0.004 0.000 4.589 106 G HA2 -0.059 3.902 3.960 0.002 0.000 0.218 106 G HA3 -0.059 3.902 3.960 0.002 0.000 0.218 106 G C -0.627 174.265 174.900 -0.015 0.000 0.678 106 G CA -0.546 44.548 45.100 -0.010 0.000 0.859 106 G HN 0.046 nan 8.290 nan 0.000 0.650 107 R N 0.682 121.175 120.500 -0.011 0.000 2.446 107 R HA 0.465 4.806 4.340 0.002 0.000 0.314 107 R C 0.429 176.712 176.300 -0.028 0.000 1.003 107 R CA -0.005 56.086 56.100 -0.015 0.000 1.018 107 R CB 0.753 31.050 30.300 -0.005 0.000 0.945 107 R HN 0.250 nan 8.270 nan 0.000 0.419 108 V N 2.342 122.230 119.914 -0.043 0.000 2.644 108 V HA 0.870 4.991 4.120 0.002 0.000 0.295 108 V C 1.174 177.212 176.094 -0.093 0.000 1.053 108 V CA 0.558 62.811 62.300 -0.078 0.000 0.987 108 V CB 1.711 33.480 31.823 -0.091 0.000 1.006 108 V HN 1.108 nan 8.190 nan 0.000 0.472 109 G N 2.696 111.403 108.800 -0.154 0.000 2.321 109 G HA2 0.215 4.176 3.960 0.002 0.000 0.298 109 G HA3 0.215 4.176 3.960 0.002 0.000 0.298 109 G C -1.941 172.841 174.900 -0.196 0.000 1.385 109 G CA -1.041 43.963 45.100 -0.161 0.000 0.856 109 G HN 0.551 nan 8.290 nan 0.000 0.584 110 W N 1.093 122.351 121.300 -0.071 0.000 2.356 110 W HA 0.675 5.336 4.660 0.001 0.000 0.311 110 W C 1.044 177.463 176.519 -0.167 0.000 1.328 110 W CA -0.207 57.059 57.345 -0.132 0.000 1.251 110 W CB 0.790 30.146 29.460 -0.173 0.000 1.280 110 W HN 0.289 nan 8.180 nan 0.000 0.524 111 R N 1.663 122.194 120.500 0.052 0.000 2.837 111 R HA 0.369 4.710 4.340 0.002 0.000 0.271 111 R C -1.455 174.797 176.300 -0.080 0.000 0.993 111 R CA -1.224 54.870 56.100 -0.009 0.000 0.931 111 R CB 1.613 31.945 30.300 0.054 0.000 1.206 111 R HN 0.424 nan 8.270 nan 0.000 0.474 112 W N 3.965 125.328 121.300 0.105 0.000 2.416 112 W HA 0.333 4.994 4.660 0.001 0.000 0.318 112 W C 0.535 177.173 176.519 0.199 0.000 1.150 112 W CA -0.417 56.999 57.345 0.118 0.000 1.392 112 W CB 0.369 29.795 29.460 -0.056 0.000 1.311 112 W HN 0.396 nan 8.180 nan 0.000 0.436 113 I N 1.578 122.385 120.570 0.395 0.000 2.793 113 I HA 0.670 4.841 4.170 0.002 0.000 0.313 113 I C 0.150 176.442 176.117 0.292 0.000 0.998 113 I CA -1.503 59.963 61.300 0.277 0.000 1.140 113 I CB 1.396 39.441 38.000 0.075 0.000 1.327 113 I HN 0.328 nan 8.210 nan 0.000 0.491 114 R N 4.394 124.947 120.500 0.088 0.000 2.460 114 R HA 0.783 5.124 4.340 0.002 0.000 0.303 114 R C -0.988 175.229 176.300 -0.138 0.000 0.968 114 R CA -0.618 55.396 56.100 -0.144 0.000 0.889 114 R CB 1.713 31.810 30.300 -0.338 0.000 1.123 114 R HN 0.931 nan 8.270 nan 0.000 0.455 115 I N -1.791 118.693 120.570 -0.143 0.000 3.042 115 I HA 0.464 4.635 4.170 0.002 0.000 0.310 115 I C -1.132 174.924 176.117 -0.102 0.000 1.117 115 I CA -1.357 59.865 61.300 -0.130 0.000 1.003 115 I CB 2.572 40.488 38.000 -0.139 0.000 1.228 115 I HN 0.370 nan 8.210 nan 0.000 0.443 116 D N 2.749 123.097 120.400 -0.086 0.000 2.308 116 D HA 0.259 4.900 4.640 0.002 0.000 0.251 116 D C 0.625 176.889 176.300 -0.060 0.000 1.127 116 D CA 0.078 54.032 54.000 -0.076 0.000 0.876 116 D CB 1.773 42.528 40.800 -0.076 0.000 1.176 116 D HN 0.843 nan 8.370 nan 0.000 0.446 117 T N -1.702 112.826 114.554 -0.044 0.000 3.087 117 T HA 0.550 4.901 4.350 0.002 0.000 0.283 117 T C 0.195 174.886 174.700 -0.014 0.000 0.956 117 T CA -0.260 61.833 62.100 -0.011 0.000 0.894 117 T CB 0.496 69.384 68.868 0.034 0.000 1.160 117 T HN 0.520 nan 8.240 nan 0.000 0.532 118 A N -0.212 122.587 122.820 -0.035 0.000 2.567 118 A HA 0.647 4.968 4.320 0.002 0.000 0.291 118 A C -1.517 176.042 177.584 -0.041 0.000 1.048 118 A CA -0.777 51.241 52.037 -0.032 0.000 0.661 118 A CB 0.888 19.877 19.000 -0.019 0.000 1.288 118 A HN 0.527 nan 8.150 nan 0.000 0.424 119 c N 2.333 120.910 118.600 -0.037 0.000 2.293 119 c HA 0.747 5.318 4.570 0.002 0.000 0.323 119 c C 0.083 174.152 174.090 -0.035 0.000 1.240 119 c CA 0.111 56.417 56.329 -0.038 0.000 1.497 119 c CB -0.859 41.628 42.510 -0.038 0.000 2.171 119 c HN 1.479 nan 8.230 nan 0.000 0.465 120 V N 3.673 123.565 119.914 -0.037 0.000 3.193 120 V HA 0.750 4.871 4.120 0.002 0.000 0.320 120 V C 0.134 176.202 176.094 -0.043 0.000 1.112 120 V CA -0.702 61.574 62.300 -0.040 0.000 1.026 120 V CB 1.172 32.970 31.823 -0.041 0.000 1.128 120 V HN 0.898 nan 8.190 nan 0.000 0.452 121 c N 2.743 121.311 118.600 -0.053 0.000 2.329 121 c HA 0.868 5.439 4.570 0.002 0.000 0.329 121 c C 0.519 174.565 174.090 -0.072 0.000 1.275 121 c CA 0.583 56.876 56.329 -0.060 0.000 1.726 121 c CB 0.096 42.563 42.510 -0.072 0.000 2.291 121 c HN 1.276 nan 8.230 nan 0.000 0.514 122 T N 4.917 119.434 114.554 -0.060 0.000 2.885 122 T HA 0.734 5.085 4.350 0.002 0.000 0.285 122 T C -0.741 173.923 174.700 -0.060 0.000 1.019 122 T CA -0.649 61.415 62.100 -0.059 0.000 1.010 122 T CB 1.168 70.019 68.868 -0.030 0.000 1.022 122 T HN 0.662 nan 8.240 nan 0.000 0.466 123 L N 1.864 123.040 121.223 -0.078 0.000 2.323 123 L HA 0.764 5.105 4.340 0.002 0.000 0.265 123 L C -0.815 176.139 176.870 0.140 0.000 1.012 123 L CA -1.268 53.545 54.840 -0.047 0.000 0.820 123 L CB 1.993 43.806 42.059 -0.409 0.000 1.334 123 L HN 0.511 nan 8.230 nan 0.000 0.427 124 L N 0.933 122.377 121.223 0.368 0.000 2.562 124 L HA 0.267 4.608 4.340 0.002 0.000 0.266 124 L C -0.370 176.769 176.870 0.448 0.000 0.949 124 L CA -0.254 54.804 54.840 0.363 0.000 0.879 124 L CB 2.326 44.492 42.059 0.178 0.000 1.278 124 L HN 0.595 nan 8.230 nan 0.000 0.404 125 S N 2.416 118.259 115.700 0.238 0.000 2.537 125 S HA 0.138 4.609 4.470 0.002 0.000 0.286 125 S C 1.446 175.969 174.600 -0.129 0.000 1.299 125 S CA -0.366 57.666 58.200 -0.281 0.000 1.067 125 S CB 0.606 63.581 63.200 -0.375 0.000 0.864 125 S HN 0.575 nan 8.310 nan 0.000 0.494 126 R N 2.176 122.573 120.500 -0.172 0.000 2.143 126 R HA -0.108 4.233 4.340 0.002 0.000 0.239 126 R C 1.522 177.785 176.300 -0.061 0.000 1.126 126 R CA 1.712 57.767 56.100 -0.075 0.000 0.927 126 R CB -1.593 28.664 30.300 -0.073 0.000 0.860 126 R HN 0.727 nan 8.270 nan 0.000 0.433 127 T N 0.000 114.499 114.554 -0.091 0.000 3.816 127 T HA 0.000 4.351 4.350 0.002 0.000 0.228 127 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 127 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 127 T HN 0.000 nan 8.240 nan 0.000 0.658