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 2rif_1_C DATA FIRST_RESID 2 DATA SEQUENCE IRTSELLKRP PVSLPETATI REVATELAKN RVGLAVLTAR DNPKRPVAVV DATA SEQUENCE SERDILRAVA QRLDLDGPAM PIANSPITVL DTDPVHVAAE KMRRHNIRHV DATA SEQUENCE VVVNKNGELV GVLSIRDLCF ERAILLEL 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.009 0.000 1.063 2 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 2 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 3 R N 1.775 122.282 120.500 0.012 0.000 2.694 3 R HA 0.178 4.519 4.340 0.001 0.000 0.268 3 R C 1.427 177.740 176.300 0.022 0.000 1.061 3 R CA 0.467 56.579 56.100 0.021 0.000 1.133 3 R CB 0.602 30.912 30.300 0.016 0.000 1.020 3 R HN 0.641 nan 8.270 nan 0.000 0.475 4 T N -0.580 113.990 114.554 0.026 0.000 2.995 4 T HA -0.105 4.246 4.350 0.001 0.000 0.269 4 T C 1.586 176.297 174.700 0.017 0.000 1.091 4 T CA 1.526 63.639 62.100 0.023 0.000 1.128 4 T CB -0.136 68.746 68.868 0.024 0.000 0.891 4 T HN 0.685 nan 8.240 nan 0.000 0.492 5 S N 0.557 116.267 115.700 0.016 0.000 2.474 5 S HA -0.018 4.453 4.470 0.001 0.000 0.235 5 S C 1.712 176.319 174.600 0.012 0.000 0.997 5 S CA 0.846 59.054 58.200 0.013 0.000 0.949 5 S CB -0.406 62.801 63.200 0.012 0.000 0.766 5 S HN 0.709 nan 8.310 nan 0.000 0.517 6 E N 0.837 121.045 120.200 0.012 0.000 2.285 6 E HA 0.129 4.479 4.350 0.001 0.000 0.194 6 E C 1.687 178.294 176.600 0.012 0.000 0.997 6 E CA 0.626 57.033 56.400 0.011 0.000 0.845 6 E CB -0.205 29.500 29.700 0.009 0.000 0.782 6 E HN 0.519 nan 8.360 nan 0.000 0.491 7 L N 0.655 121.885 121.223 0.012 0.000 2.375 7 L HA 0.065 4.405 4.340 0.001 0.000 0.215 7 L C 0.630 177.508 176.870 0.014 0.000 1.108 7 L CA -0.104 54.742 54.840 0.012 0.000 0.830 7 L CB 0.148 42.211 42.059 0.007 0.000 0.959 7 L HN 0.071 nan 8.230 nan 0.000 0.457 8 L N 1.057 122.289 121.223 0.015 0.000 2.654 8 L HA -0.107 4.233 4.340 0.001 0.000 0.271 8 L C 1.248 178.128 176.870 0.018 0.000 1.169 8 L CA 0.322 55.173 54.840 0.017 0.000 0.947 8 L CB 0.254 42.322 42.059 0.016 0.000 1.232 8 L HN 0.138 nan 8.230 nan 0.000 0.486 9 K N 3.187 123.600 120.400 0.021 0.000 2.044 9 K HA 0.033 4.353 4.320 0.001 0.000 0.204 9 K C 0.669 177.280 176.600 0.020 0.000 1.045 9 K CA 0.844 57.144 56.287 0.021 0.000 0.951 9 K CB 0.263 32.779 32.500 0.026 0.000 0.738 9 K HN 0.594 nan 8.250 nan 0.000 0.443 10 R N 0.828 121.340 120.500 0.021 0.000 2.919 10 R HA 0.446 4.786 4.340 0.001 0.000 0.260 10 R C -2.850 173.460 176.300 0.016 0.000 1.067 10 R CA -1.935 54.175 56.100 0.018 0.000 1.003 10 R CB 0.050 30.362 30.300 0.020 0.000 1.192 10 R HN -0.239 nan 8.270 nan 0.000 0.488 11 P HA 0.174 nan 4.420 nan 0.000 0.270 11 P C -2.418 174.889 177.300 0.010 0.000 1.223 11 P CA -1.067 62.039 63.100 0.010 0.000 0.785 11 P CB -0.053 31.652 31.700 0.008 0.000 0.923 12 P HA 0.019 nan 4.420 nan 0.000 0.271 12 P C -0.678 176.623 177.300 0.002 0.000 1.226 12 P CA 0.155 63.258 63.100 0.006 0.000 0.765 12 P CB 0.318 32.021 31.700 0.004 0.000 0.835 13 V N 4.263 124.177 119.914 -0.000 0.000 2.405 13 V HA 0.274 4.394 4.120 0.001 0.000 0.264 13 V C 0.854 176.939 176.094 -0.014 0.000 1.048 13 V CA 0.482 62.778 62.300 -0.006 0.000 0.966 13 V CB 0.075 31.894 31.823 -0.007 0.000 1.015 13 V HN 0.843 nan 8.190 nan 0.000 0.477 14 S N 5.671 121.364 115.700 -0.012 0.000 2.579 14 S HA 0.906 5.376 4.470 0.001 0.000 0.272 14 S C -1.284 173.308 174.600 -0.013 0.000 1.141 14 S CA -0.908 57.283 58.200 -0.015 0.000 0.843 14 S CB 2.079 65.271 63.200 -0.012 0.000 1.122 14 S HN 0.262 nan 8.310 nan 0.000 0.468 15 L N 0.486 121.700 121.223 -0.015 0.000 2.283 15 L HA 0.755 5.095 4.340 0.001 0.000 0.259 15 L C -2.686 174.177 176.870 -0.012 0.000 1.027 15 L CA -2.147 52.685 54.840 -0.012 0.000 0.828 15 L CB 1.293 43.343 42.059 -0.014 0.000 1.380 15 L HN 0.465 nan 8.230 nan 0.000 0.425 16 P HA 0.110 nan 4.420 nan 0.000 0.272 16 P C 0.035 177.328 177.300 -0.011 0.000 1.223 16 P CA -0.409 62.685 63.100 -0.010 0.000 0.784 16 P CB 0.390 32.086 31.700 -0.008 0.000 0.923 17 E N -0.381 119.812 120.200 -0.011 0.000 2.333 17 E HA -0.191 4.159 4.350 0.001 0.000 0.198 17 E C 1.211 177.805 176.600 -0.011 0.000 1.007 17 E CA 1.259 57.652 56.400 -0.012 0.000 0.845 17 E CB -0.758 28.936 29.700 -0.012 0.000 0.766 17 E HN 0.277 nan 8.360 nan 0.000 0.507 18 T N 0.022 114.570 114.554 -0.009 0.000 3.160 18 T HA 0.240 4.590 4.350 0.001 0.000 0.257 18 T C 0.654 175.349 174.700 -0.008 0.000 1.147 18 T CA 0.380 62.476 62.100 -0.008 0.000 1.064 18 T CB -0.352 68.512 68.868 -0.007 0.000 0.949 18 T HN 0.380 nan 8.240 nan 0.000 0.526 19 A N 1.566 124.381 122.820 -0.009 0.000 2.425 19 A HA 0.505 4.825 4.320 0.001 0.000 0.242 19 A C 0.971 178.549 177.584 -0.009 0.000 1.077 19 A CA -0.127 51.905 52.037 -0.009 0.000 0.781 19 A CB 0.090 19.083 19.000 -0.011 0.000 1.020 19 A HN 0.584 nan 8.150 nan 0.000 0.494 20 T N -0.589 113.960 114.554 -0.008 0.000 2.847 20 T HA 0.474 4.824 4.350 0.001 0.000 0.279 20 T C 1.288 175.983 174.700 -0.009 0.000 0.984 20 T CA -0.277 61.818 62.100 -0.008 0.000 0.988 20 T CB 0.401 69.266 68.868 -0.006 0.000 1.040 20 T HN 0.377 nan 8.240 nan 0.000 0.528 21 I N 0.013 120.577 120.570 -0.009 0.000 2.226 21 I HA -0.113 4.057 4.170 0.001 0.000 0.245 21 I C 3.090 179.202 176.117 -0.009 0.000 1.100 21 I CA 1.329 62.623 61.300 -0.009 0.000 1.374 21 I CB -0.383 37.612 38.000 -0.008 0.000 1.057 21 I HN 0.711 nan 8.210 nan 0.000 0.413 22 R N 1.050 121.546 120.500 -0.007 0.000 2.092 22 R HA -0.162 4.179 4.340 0.001 0.000 0.231 22 R C 2.106 178.402 176.300 -0.006 0.000 1.119 22 R CA 1.349 57.445 56.100 -0.006 0.000 0.970 22 R CB -0.019 30.279 30.300 -0.004 0.000 0.864 22 R HN 0.391 nan 8.270 nan 0.000 0.440 23 E N -0.399 119.797 120.200 -0.007 0.000 2.110 23 E HA -0.162 4.188 4.350 0.001 0.000 0.193 23 E C 1.911 178.505 176.600 -0.010 0.000 0.988 23 E CA 1.450 57.845 56.400 -0.007 0.000 0.804 23 E CB 0.122 29.818 29.700 -0.007 0.000 0.745 23 E HN 0.157 nan 8.360 nan 0.000 0.458 24 V N 1.178 121.085 119.914 -0.012 0.000 2.358 24 V HA -0.242 3.879 4.120 0.001 0.000 0.246 24 V C 2.302 178.387 176.094 -0.015 0.000 1.047 24 V CA 1.761 64.051 62.300 -0.016 0.000 1.035 24 V CB -0.645 31.166 31.823 -0.020 0.000 0.658 24 V HN 0.311 nan 8.190 nan 0.000 0.452 25 A N -0.134 122.679 122.820 -0.012 0.000 1.933 25 A HA -0.212 4.108 4.320 0.001 0.000 0.218 25 A C 2.394 179.974 177.584 -0.006 0.000 1.175 25 A CA 2.452 54.484 52.037 -0.009 0.000 0.628 25 A CB -0.907 18.090 19.000 -0.006 0.000 0.814 25 A HN 0.509 nan 8.150 nan 0.000 0.444 26 T N -0.551 114.000 114.554 -0.006 0.000 2.737 26 T HA -0.121 4.230 4.350 0.001 0.000 0.265 26 T C 1.918 176.615 174.700 -0.004 0.000 1.038 26 T CA 1.691 63.789 62.100 -0.004 0.000 1.144 26 T CB -0.204 68.662 68.868 -0.003 0.000 0.866 26 T HN 0.583 nan 8.240 nan 0.000 0.434 27 E N 0.986 121.182 120.200 -0.007 0.000 2.106 27 E HA -0.003 4.348 4.350 0.001 0.000 0.192 27 E C 2.034 178.629 176.600 -0.007 0.000 0.984 27 E CA 0.843 57.239 56.400 -0.007 0.000 0.806 27 E CB -0.504 29.190 29.700 -0.010 0.000 0.750 27 E HN 0.440 nan 8.360 nan 0.000 0.458 28 L N -0.358 120.858 121.223 -0.011 0.000 2.046 28 L HA -0.127 4.213 4.340 0.001 0.000 0.208 28 L C 2.450 179.320 176.870 -0.000 0.000 1.077 28 L CA 1.175 56.009 54.840 -0.010 0.000 0.747 28 L CB -0.529 41.520 42.059 -0.017 0.000 0.896 28 L HN 0.194 nan 8.230 nan 0.000 0.432 29 A N -0.207 122.614 122.820 0.001 0.000 1.930 29 A HA -0.214 4.106 4.320 0.001 0.000 0.217 29 A C 2.407 179.995 177.584 0.006 0.000 1.175 29 A CA 1.623 53.663 52.037 0.005 0.000 0.627 29 A CB -0.373 18.630 19.000 0.004 0.000 0.815 29 A HN 0.299 nan 8.150 nan 0.000 0.443 30 K N -0.168 120.234 120.400 0.004 0.000 2.026 30 K HA -0.132 4.188 4.320 0.001 0.000 0.208 30 K C 1.190 177.795 176.600 0.007 0.000 1.048 30 K CA 1.584 57.873 56.287 0.004 0.000 0.929 30 K CB -0.200 32.301 32.500 0.002 0.000 0.713 30 K HN 0.472 nan 8.250 nan 0.000 0.439 31 N N 0.884 119.588 118.700 0.007 0.000 2.412 31 N HA -0.002 4.738 4.740 0.001 0.000 0.184 31 N C -0.513 175.008 175.510 0.017 0.000 1.101 31 N CA 0.188 53.245 53.050 0.011 0.000 0.881 31 N CB 0.256 38.748 38.487 0.008 0.000 0.969 31 N HN 0.164 nan 8.380 nan 0.000 0.459 32 R N 0.383 120.894 120.500 0.017 0.000 3.264 32 R HA -0.129 4.211 4.340 0.001 0.000 0.251 32 R C -0.504 175.818 176.300 0.036 0.000 0.971 32 R CA 0.249 56.364 56.100 0.025 0.000 0.658 32 R CB -2.156 28.160 30.300 0.026 0.000 1.095 32 R HN 0.111 nan 8.270 nan 0.000 0.443 33 V N -4.501 115.431 119.914 0.031 0.000 3.074 33 V HA 0.840 4.960 4.120 0.001 0.000 0.314 33 V C 1.101 177.213 176.094 0.030 0.000 1.117 33 V CA -0.041 62.287 62.300 0.047 0.000 1.014 33 V CB 2.129 33.971 31.823 0.033 0.000 1.057 33 V HN 0.130 nan 8.190 nan 0.000 0.438 34 G N 0.647 109.483 108.800 0.060 0.000 2.539 34 G HA2 0.256 4.216 3.960 0.001 0.000 0.215 34 G HA3 0.256 4.216 3.960 0.001 0.000 0.215 34 G C 0.006 174.798 174.900 -0.179 0.000 1.141 34 G CA 0.571 45.681 45.100 0.016 0.000 0.806 34 G HN 0.667 nan 8.290 nan 0.000 0.533 35 L N 0.186 121.192 121.223 -0.362 0.000 2.370 35 L HA 0.827 5.167 4.340 0.001 0.000 0.266 35 L C -0.797 175.952 176.870 -0.202 0.000 1.002 35 L CA -0.712 53.883 54.840 -0.408 0.000 0.818 35 L CB 2.305 43.876 42.059 -0.814 0.000 1.325 35 L HN 0.049 nan 8.230 nan 0.000 0.418 36 A N 3.638 126.375 122.820 -0.138 0.000 2.371 36 A HA 0.748 5.068 4.320 0.001 0.000 0.311 36 A C -1.385 176.158 177.584 -0.069 0.000 1.068 36 A CA -0.571 51.418 52.037 -0.081 0.000 0.744 36 A CB 1.612 20.578 19.000 -0.055 0.000 1.239 36 A HN 0.428 nan 8.150 nan 0.000 0.435 37 V N 3.239 123.123 119.914 -0.049 0.000 2.498 37 V HA 0.278 4.398 4.120 0.001 0.000 0.279 37 V C 0.014 176.090 176.094 -0.029 0.000 1.048 37 V CA -0.171 62.106 62.300 -0.038 0.000 0.967 37 V CB 1.108 32.915 31.823 -0.026 0.000 0.988 37 V HN 0.718 nan 8.190 nan 0.000 0.473 38 L N 5.442 126.649 121.223 -0.027 0.000 2.275 38 L HA 0.500 4.840 4.340 0.001 0.000 0.288 38 L C 0.583 177.442 176.870 -0.018 0.000 1.046 38 L CA -0.215 54.611 54.840 -0.022 0.000 0.805 38 L CB 1.605 43.651 42.059 -0.022 0.000 1.193 38 L HN 0.802 nan 8.230 nan 0.000 0.426 39 T N 0.040 114.585 114.554 -0.014 0.000 2.945 39 T HA 0.712 5.062 4.350 0.001 0.000 0.286 39 T C 0.173 174.867 174.700 -0.010 0.000 1.025 39 T CA -0.855 61.238 62.100 -0.012 0.000 1.039 39 T CB 1.932 70.794 68.868 -0.009 0.000 1.068 39 T HN 0.607 nan 8.240 nan 0.000 0.497 40 A N 1.416 124.230 122.820 -0.009 0.000 2.425 40 A HA 0.322 4.642 4.320 0.001 0.000 0.242 40 A C 1.552 179.131 177.584 -0.007 0.000 1.077 40 A CA -0.485 51.547 52.037 -0.008 0.000 0.781 40 A CB 0.002 18.997 19.000 -0.007 0.000 1.020 40 A HN 0.980 nan 8.150 nan 0.000 0.494 41 R N 0.415 120.911 120.500 -0.007 0.000 2.073 41 R HA -0.144 4.196 4.340 0.001 0.000 0.234 41 R C 1.221 177.518 176.300 -0.005 0.000 1.134 41 R CA 1.816 57.913 56.100 -0.006 0.000 0.952 41 R CB -0.212 30.085 30.300 -0.005 0.000 0.850 41 R HN 0.934 nan 8.270 nan 0.000 0.433 42 D N -0.942 119.455 120.400 -0.005 0.000 2.347 42 D HA -0.076 4.564 4.640 0.001 0.000 0.213 42 D C -0.038 176.260 176.300 -0.004 0.000 0.985 42 D CA 0.520 54.518 54.000 -0.004 0.000 0.879 42 D CB -0.089 40.709 40.800 -0.004 0.000 0.919 42 D HN -0.016 nan 8.370 nan 0.000 0.526 43 N N 0.023 118.720 118.700 -0.004 0.000 2.621 43 N HA 0.224 4.965 4.740 0.001 0.000 0.271 43 N C -2.470 173.037 175.510 -0.004 0.000 1.181 43 N CA -1.631 51.416 53.050 -0.004 0.000 0.805 43 N CB 2.001 40.486 38.487 -0.004 0.000 1.351 43 N HN -0.316 nan 8.380 nan 0.000 0.539 44 P HA -0.029 nan 4.420 nan 0.000 0.228 44 P C 0.607 177.904 177.300 -0.004 0.000 1.151 44 P CA 1.053 64.150 63.100 -0.005 0.000 0.770 44 P CB 0.415 32.113 31.700 -0.004 0.000 0.786 45 K N -1.097 119.301 120.400 -0.003 0.000 2.305 45 K HA 0.017 4.338 4.320 0.001 0.000 0.199 45 K C 1.166 177.764 176.600 -0.004 0.000 1.047 45 K CA 0.184 56.469 56.287 -0.003 0.000 0.976 45 K CB 0.135 32.634 32.500 -0.002 0.000 0.765 45 K HN 0.053 nan 8.250 nan 0.000 0.474 46 R N 2.715 123.212 120.500 -0.005 0.000 2.216 46 R HA 0.126 4.467 4.340 0.001 0.000 0.332 46 R C -2.622 173.673 176.300 -0.008 0.000 1.056 46 R CA -1.840 54.256 56.100 -0.006 0.000 0.901 46 R CB 0.759 31.055 30.300 -0.006 0.000 1.039 46 R HN -0.089 nan 8.270 nan 0.000 0.456 47 P HA 0.026 nan 4.420 nan 0.000 0.282 47 P C 0.494 177.785 177.300 -0.014 0.000 1.262 47 P CA -0.099 62.994 63.100 -0.012 0.000 0.773 47 P CB 1.405 33.097 31.700 -0.012 0.000 0.879 48 V N 0.432 120.336 119.914 -0.015 0.000 3.621 48 V HA 0.666 4.786 4.120 0.001 0.000 0.263 48 V C 0.532 176.614 176.094 -0.020 0.000 1.272 48 V CA 0.575 62.865 62.300 -0.016 0.000 1.080 48 V CB -0.362 31.452 31.823 -0.014 0.000 0.816 48 V HN 0.668 nan 8.190 nan 0.000 0.451 49 A N 0.090 122.897 122.820 -0.023 0.000 2.540 49 A HA 0.827 5.147 4.320 0.001 0.000 0.291 49 A C -1.067 176.498 177.584 -0.032 0.000 1.083 49 A CA 0.043 52.063 52.037 -0.027 0.000 0.650 49 A CB 1.551 20.536 19.000 -0.025 0.000 1.292 49 A HN 1.429 nan 8.150 nan 0.000 0.435 50 V N -2.215 117.677 119.914 -0.038 0.000 2.925 50 V HA 0.912 5.032 4.120 0.001 0.000 0.311 50 V C -1.052 175.011 176.094 -0.051 0.000 1.104 50 V CA -0.793 61.477 62.300 -0.049 0.000 0.954 50 V CB 1.401 33.191 31.823 -0.056 0.000 1.022 50 V HN 1.131 nan 8.190 nan 0.000 0.427 51 V N 2.791 122.668 119.914 -0.062 0.000 2.483 51 V HA 0.674 4.794 4.120 0.001 0.000 0.297 51 V C 0.210 176.256 176.094 -0.081 0.000 1.027 51 V CA 0.039 62.305 62.300 -0.057 0.000 0.855 51 V CB 1.517 33.314 31.823 -0.043 0.000 0.995 51 V HN 1.202 nan 8.190 nan 0.000 0.424 52 S N 2.391 118.048 115.700 -0.071 0.000 2.690 52 S HA 0.329 4.799 4.470 0.001 0.000 0.291 52 S C 1.246 175.821 174.600 -0.042 0.000 1.138 52 S CA -0.062 58.089 58.200 -0.081 0.000 1.013 52 S CB 1.520 64.686 63.200 -0.058 0.000 1.053 52 S HN 0.933 nan 8.310 nan 0.000 0.539 53 E N 1.937 122.119 120.200 -0.031 0.000 2.204 53 E HA -0.234 4.117 4.350 0.001 0.000 0.195 53 E C 1.833 178.433 176.600 0.001 0.000 0.990 53 E CA 0.985 57.380 56.400 -0.008 0.000 0.821 53 E CB -0.246 29.457 29.700 0.006 0.000 0.750 53 E HN 0.584 nan 8.360 nan 0.000 0.477 54 R N 1.551 122.055 120.500 0.006 0.000 2.081 54 R HA -0.148 4.192 4.340 0.001 0.000 0.235 54 R C 1.738 178.040 176.300 0.003 0.000 1.131 54 R CA 2.200 58.306 56.100 0.011 0.000 0.960 54 R CB -0.209 30.102 30.300 0.019 0.000 0.856 54 R HN 0.229 nan 8.270 nan 0.000 0.436 55 D N -0.063 120.334 120.400 -0.005 0.000 2.144 55 D HA -0.117 4.523 4.640 0.001 0.000 0.200 55 D C 1.931 178.227 176.300 -0.007 0.000 0.978 55 D CA 1.415 55.410 54.000 -0.008 0.000 0.833 55 D CB -0.037 40.754 40.800 -0.015 0.000 0.961 55 D HN 0.354 nan 8.370 nan 0.000 0.470 56 I N 0.712 121.277 120.570 -0.008 0.000 2.315 56 I HA -0.206 3.964 4.170 0.001 0.000 0.248 56 I C 2.453 178.569 176.117 -0.002 0.000 1.117 56 I CA 0.310 61.607 61.300 -0.006 0.000 1.404 56 I CB -0.055 37.940 38.000 -0.008 0.000 1.071 56 I HN -0.044 nan 8.210 nan 0.000 0.419 57 L N 1.211 122.434 121.223 0.001 0.000 2.046 57 L HA -0.200 4.140 4.340 0.001 0.000 0.208 57 L C 2.737 179.608 176.870 0.003 0.000 1.077 57 L CA 1.758 56.600 54.840 0.004 0.000 0.747 57 L CB -0.385 41.678 42.059 0.007 0.000 0.896 57 L HN 0.113 nan 8.230 nan 0.000 0.432 58 R N -0.345 120.156 120.500 0.002 0.000 2.115 58 R HA 0.013 4.354 4.340 0.001 0.000 0.226 58 R C 2.261 178.561 176.300 0.000 0.000 1.100 58 R CA 1.035 57.135 56.100 0.001 0.000 0.980 58 R CB -0.809 29.492 30.300 0.001 0.000 0.875 58 R HN 0.469 nan 8.270 nan 0.000 0.445 59 A N 1.474 124.293 122.820 -0.001 0.000 1.908 59 A HA -0.122 4.198 4.320 0.001 0.000 0.218 59 A C 2.445 180.029 177.584 -0.001 0.000 1.181 59 A CA 1.532 53.568 52.037 -0.002 0.000 0.627 59 A CB -0.591 18.407 19.000 -0.004 0.000 0.818 59 A HN 0.109 nan 8.150 nan 0.000 0.445 60 V N -0.302 119.612 119.914 -0.000 0.000 2.307 60 V HA -0.224 3.897 4.120 0.001 0.000 0.245 60 V C 3.062 179.157 176.094 0.001 0.000 1.045 60 V CA 1.949 64.249 62.300 0.001 0.000 1.024 60 V CB -1.209 30.615 31.823 0.002 0.000 0.651 60 V HN 0.620 nan 8.190 nan 0.000 0.449 61 A N -0.911 121.910 122.820 0.002 0.000 1.933 61 A HA -0.209 4.111 4.320 0.001 0.000 0.218 61 A C 2.068 179.653 177.584 0.001 0.000 1.175 61 A CA 1.387 53.426 52.037 0.002 0.000 0.628 61 A CB -0.343 18.659 19.000 0.003 0.000 0.814 61 A HN 0.538 nan 8.150 nan 0.000 0.444 62 Q N -1.129 118.671 119.800 0.001 0.000 2.403 62 Q HA 0.084 4.424 4.340 0.001 0.000 0.203 62 Q C -0.169 175.831 176.000 -0.000 0.000 0.932 62 Q CA 0.281 56.084 55.803 0.000 0.000 0.945 62 Q CB 0.052 28.790 28.738 -0.000 0.000 1.045 62 Q HN 0.704 nan 8.270 nan 0.000 0.511 63 R N 0.142 120.642 120.500 -0.000 0.000 3.531 63 R HA -0.160 4.180 4.340 0.001 0.000 0.280 63 R C -0.448 175.851 176.300 -0.001 0.000 1.130 63 R CA 0.119 56.219 56.100 -0.000 0.000 0.757 63 R CB -2.409 27.891 30.300 0.000 0.000 1.218 63 R HN 0.206 nan 8.270 nan 0.000 0.454 64 L N 0.434 121.656 121.223 -0.001 0.000 2.452 64 L HA 0.128 4.468 4.340 0.001 0.000 0.267 64 L C 1.162 178.030 176.870 -0.002 0.000 1.188 64 L CA -0.201 54.638 54.840 -0.002 0.000 0.821 64 L CB 0.272 42.330 42.059 -0.003 0.000 1.102 64 L HN 0.060 nan 8.230 nan 0.000 0.470 65 D N 2.266 122.665 120.400 -0.002 0.000 2.363 65 D HA 0.039 4.680 4.640 0.001 0.000 0.263 65 D C 0.853 177.151 176.300 -0.003 0.000 1.258 65 D CA 0.103 54.102 54.000 -0.002 0.000 0.907 65 D CB 0.998 41.797 40.800 -0.002 0.000 1.107 65 D HN 0.409 nan 8.370 nan 0.000 0.495 66 L N 2.831 124.052 121.223 -0.003 0.000 2.622 66 L HA -0.029 4.312 4.340 0.001 0.000 0.233 66 L C 1.251 178.118 176.870 -0.004 0.000 1.156 66 L CA 0.417 55.255 54.840 -0.004 0.000 0.866 66 L CB 0.032 42.089 42.059 -0.003 0.000 0.980 66 L HN 0.286 nan 8.230 nan 0.000 0.448 67 D N 0.148 120.546 120.400 -0.004 0.000 2.349 67 D HA 0.093 4.733 4.640 0.001 0.000 0.214 67 D C 1.175 177.473 176.300 -0.004 0.000 1.063 67 D CA 0.208 54.205 54.000 -0.004 0.000 0.847 67 D CB 0.531 41.330 40.800 -0.003 0.000 0.933 67 D HN 0.227 nan 8.370 nan 0.000 0.513 68 G N 2.091 110.888 108.800 -0.004 0.000 2.616 68 G HA2 0.277 4.238 3.960 0.001 0.000 0.268 68 G HA3 0.277 4.238 3.960 0.001 0.000 0.268 68 G C -2.390 172.506 174.900 -0.006 0.000 1.213 68 G CA -0.811 44.286 45.100 -0.005 0.000 0.926 68 G HN -0.088 nan 8.290 nan 0.000 0.523 69 P HA 0.148 nan 4.420 nan 0.000 0.269 69 P C 0.340 177.635 177.300 -0.009 0.000 1.209 69 P CA 0.271 63.367 63.100 -0.007 0.000 0.776 69 P CB 1.398 33.094 31.700 -0.007 0.000 0.876 70 A N 2.427 125.241 122.820 -0.010 0.000 2.081 70 A HA -0.069 4.252 4.320 0.001 0.000 0.214 70 A C 2.058 179.633 177.584 -0.014 0.000 1.158 70 A CA 0.792 52.821 52.037 -0.013 0.000 0.724 70 A CB -0.933 18.058 19.000 -0.015 0.000 0.826 70 A HN 0.458 nan 8.150 nan 0.000 0.463 71 M N 0.817 120.409 119.600 -0.013 0.000 2.108 71 M HA -0.048 4.432 4.480 0.001 0.000 0.261 71 M C -1.052 175.240 176.300 -0.013 0.000 1.066 71 M CA 1.749 57.041 55.300 -0.014 0.000 1.107 71 M CB -1.119 31.474 32.600 -0.012 0.000 1.356 71 M HN 0.146 nan 8.290 nan 0.000 0.406 72 P HA -0.078 nan 4.420 nan 0.000 0.218 72 P C 1.460 178.754 177.300 -0.011 0.000 1.149 72 P CA 1.395 64.489 63.100 -0.010 0.000 0.817 72 P CB -0.613 31.082 31.700 -0.008 0.000 0.785 73 I N -5.003 115.560 120.570 -0.012 0.000 3.684 73 I HA 0.297 4.467 4.170 0.001 0.000 0.304 73 I C 0.880 176.988 176.117 -0.016 0.000 1.278 73 I CA -0.262 61.031 61.300 -0.012 0.000 1.272 73 I CB -0.408 37.585 38.000 -0.011 0.000 1.029 73 I HN -0.248 nan 8.210 nan 0.000 0.458 74 A N 1.554 124.363 122.820 -0.018 0.000 2.259 74 A HA 0.534 4.855 4.320 0.001 0.000 0.278 74 A C -0.252 177.318 177.584 -0.024 0.000 1.107 74 A CA -0.494 51.529 52.037 -0.023 0.000 0.828 74 A CB 0.311 19.297 19.000 -0.024 0.000 1.111 74 A HN 0.458 nan 8.150 nan 0.000 0.498 75 N N -0.776 117.907 118.700 -0.029 0.000 2.312 75 N HA 0.380 5.120 4.740 0.001 0.000 0.296 75 N C -1.104 174.384 175.510 -0.037 0.000 1.193 75 N CA -0.422 52.609 53.050 -0.032 0.000 0.773 75 N CB 1.962 40.427 38.487 -0.036 0.000 1.435 75 N HN 0.516 nan 8.380 nan 0.000 0.484 76 S N 1.815 117.491 115.700 -0.041 0.000 2.533 76 S HA 0.230 4.701 4.470 0.001 0.000 0.282 76 S C -2.259 172.309 174.600 -0.053 0.000 1.304 76 S CA -0.639 57.536 58.200 -0.042 0.000 1.063 76 S CB 0.162 63.337 63.200 -0.042 0.000 0.881 76 S HN 0.319 nan 8.310 nan 0.000 0.493 77 P HA 0.194 nan 4.420 nan 0.000 0.267 77 P C -0.811 176.454 177.300 -0.058 0.000 1.209 77 P CA -0.352 62.721 63.100 -0.045 0.000 0.763 77 P CB 0.160 31.842 31.700 -0.030 0.000 0.816 78 I N 3.596 124.123 120.570 -0.072 0.000 2.312 78 I HA 0.239 4.410 4.170 0.001 0.000 0.291 78 I C 0.987 177.086 176.117 -0.029 0.000 1.031 78 I CA 0.258 61.508 61.300 -0.083 0.000 1.293 78 I CB 0.348 38.259 38.000 -0.150 0.000 1.403 78 I HN 0.341 nan 8.210 nan 0.000 0.484 79 T N 4.269 118.813 114.554 -0.016 0.000 2.932 79 T HA 0.902 5.252 4.350 0.001 0.000 0.289 79 T C -0.280 174.424 174.700 0.007 0.000 1.039 79 T CA -0.770 61.329 62.100 -0.002 0.000 1.024 79 T CB 1.826 70.691 68.868 -0.004 0.000 1.090 79 T HN 0.384 nan 8.240 nan 0.000 0.496 80 V N 0.044 119.964 119.914 0.009 0.000 2.914 80 V HA 0.724 4.845 4.120 0.001 0.000 0.314 80 V C -0.356 175.744 176.094 0.010 0.000 1.084 80 V CA -1.442 60.864 62.300 0.009 0.000 0.963 80 V CB 1.278 33.107 31.823 0.011 0.000 1.025 80 V HN 1.016 nan 8.190 nan 0.000 0.432 81 L N 2.560 123.789 121.223 0.010 0.000 2.436 81 L HA 0.324 4.664 4.340 0.001 0.000 0.265 81 L C 1.549 178.427 176.870 0.013 0.000 1.168 81 L CA -0.290 54.557 54.840 0.011 0.000 0.815 81 L CB 0.826 42.892 42.059 0.011 0.000 1.109 81 L HN 0.990 nan 8.230 nan 0.000 0.462 82 D N -0.812 119.595 120.400 0.012 0.000 2.218 82 D HA -0.179 4.462 4.640 0.001 0.000 0.204 82 D C 1.474 177.783 176.300 0.016 0.000 0.976 82 D CA 1.568 55.576 54.000 0.013 0.000 0.853 82 D CB -0.451 40.356 40.800 0.011 0.000 0.939 82 D HN 0.689 nan 8.370 nan 0.000 0.481 83 T N -3.235 111.328 114.554 0.016 0.000 3.129 83 T HA 0.030 4.381 4.350 0.001 0.000 0.251 83 T C 0.359 175.074 174.700 0.025 0.000 1.117 83 T CA -0.417 61.693 62.100 0.018 0.000 1.034 83 T CB -0.089 68.788 68.868 0.015 0.000 0.968 83 T HN -0.147 nan 8.240 nan 0.000 0.526 84 D N 3.798 124.215 120.400 0.028 0.000 2.341 84 D HA 0.288 4.928 4.640 0.001 0.000 0.245 84 D C -2.295 174.042 176.300 0.061 0.000 1.106 84 D CA -1.829 52.196 54.000 0.041 0.000 0.905 84 D CB 1.200 42.017 40.800 0.029 0.000 1.202 84 D HN 0.195 nan 8.370 nan 0.000 0.426 85 P HA 0.001 nan 4.420 nan 0.000 0.271 85 P C 0.985 178.399 177.300 0.191 0.000 1.218 85 P CA -0.360 62.825 63.100 0.143 0.000 0.780 85 P CB 0.977 32.788 31.700 0.185 0.000 0.901 86 V N 2.423 122.416 119.914 0.131 0.000 2.469 86 V HA -0.272 3.849 4.120 0.001 0.000 0.251 86 V C 2.454 178.631 176.094 0.137 0.000 1.064 86 V CA 2.555 64.913 62.300 0.097 0.000 1.066 86 V CB -2.145 29.708 31.823 0.050 0.000 0.667 86 V HN 0.771 nan 8.190 nan 0.000 0.461 87 H N -1.150 117.913 119.070 -0.012 0.000 2.489 87 H HA -0.081 4.476 4.556 0.001 0.000 0.293 87 H C 1.966 177.287 175.328 -0.012 0.000 1.066 87 H CA 1.310 57.350 56.048 -0.014 0.000 1.305 87 H CB -0.425 29.330 29.762 -0.012 0.000 1.386 87 H HN 0.270 nan 8.280 nan 0.000 0.551 88 V N 1.291 121.068 119.914 -0.228 0.000 2.427 88 V HA -0.209 3.911 4.120 0.001 0.000 0.248 88 V C 2.932 178.972 176.094 -0.091 0.000 1.051 88 V CA 1.420 63.576 62.300 -0.241 0.000 1.048 88 V CB -0.909 30.825 31.823 -0.148 0.000 0.666 88 V HN 0.750 nan 8.190 nan 0.000 0.456 89 A N 0.282 123.084 122.820 -0.030 0.000 1.877 89 A HA -0.117 4.203 4.320 0.001 0.000 0.216 89 A C 2.440 180.013 177.584 -0.018 0.000 1.186 89 A CA 2.103 54.133 52.037 -0.010 0.000 0.620 89 A CB -0.864 18.138 19.000 0.002 0.000 0.822 89 A HN 0.556 nan 8.150 nan 0.000 0.443 90 A N -0.374 122.434 122.820 -0.020 0.000 1.933 90 A HA -0.157 4.164 4.320 0.001 0.000 0.218 90 A C 1.964 179.525 177.584 -0.038 0.000 1.175 90 A CA 2.205 54.226 52.037 -0.027 0.000 0.628 90 A CB -0.460 18.533 19.000 -0.011 0.000 0.814 90 A HN 0.555 nan 8.150 nan 0.000 0.444 91 E N 0.450 120.615 120.200 -0.059 0.000 2.106 91 E HA -0.147 4.204 4.350 0.001 0.000 0.192 91 E C 1.890 178.444 176.600 -0.077 0.000 0.984 91 E CA 1.780 58.133 56.400 -0.079 0.000 0.806 91 E CB -0.230 29.395 29.700 -0.123 0.000 0.750 91 E HN 0.620 nan 8.360 nan 0.000 0.458 92 K N -0.426 119.952 120.400 -0.037 0.000 2.097 92 K HA -0.039 4.281 4.320 0.001 0.000 0.205 92 K C 2.292 178.939 176.600 0.078 0.000 1.050 92 K CA 1.446 57.756 56.287 0.038 0.000 0.938 92 K CB -0.165 32.407 32.500 0.120 0.000 0.718 92 K HN 0.239 nan 8.250 nan 0.000 0.442 93 M N 0.300 119.920 119.600 0.033 0.000 2.117 93 M HA -0.192 4.289 4.480 0.001 0.000 0.262 93 M C 2.442 178.743 176.300 0.001 0.000 1.065 93 M CA 1.564 56.878 55.300 0.024 0.000 1.114 93 M CB -0.261 32.327 32.600 -0.019 0.000 1.361 93 M HN 0.115 nan 8.290 nan 0.000 0.408 94 R N 1.145 121.626 120.500 -0.033 0.000 2.066 94 R HA -0.178 4.163 4.340 0.001 0.000 0.232 94 R C 2.297 178.554 176.300 -0.071 0.000 1.131 94 R CA 2.021 58.093 56.100 -0.047 0.000 0.955 94 R CB -0.165 30.105 30.300 -0.051 0.000 0.851 94 R HN 0.416 nan 8.270 nan 0.000 0.432 95 R N -1.086 119.330 120.500 -0.140 0.000 2.093 95 R HA -0.051 4.289 4.340 0.001 0.000 0.224 95 R C 1.439 177.595 176.300 -0.240 0.000 1.101 95 R CA 1.554 57.518 56.100 -0.226 0.000 0.979 95 R CB -0.446 29.651 30.300 -0.339 0.000 0.877 95 R HN 0.354 nan 8.270 nan 0.000 0.441 96 H N 0.102 119.165 119.070 -0.013 0.000 2.553 96 H HA 0.117 4.673 4.556 0.001 0.000 0.265 96 H C 0.052 175.377 175.328 -0.004 0.000 0.964 96 H CA 0.451 56.494 56.048 -0.007 0.000 1.156 96 H CB 0.005 29.764 29.762 -0.005 0.000 1.411 96 H HN 0.304 nan 8.280 nan 0.000 0.558 97 N N 0.713 119.458 118.700 0.075 0.000 2.738 97 N HA -0.159 4.581 4.740 0.001 0.000 0.249 97 N C -0.552 174.993 175.510 0.058 0.000 1.047 97 N CA 0.539 53.617 53.050 0.046 0.000 0.707 97 N CB -1.559 36.949 38.487 0.035 0.000 0.937 97 N HN 0.554 nan 8.380 nan 0.000 0.545 98 I N -3.647 116.965 120.570 0.069 0.000 2.740 98 I HA 0.530 4.700 4.170 0.001 0.000 0.303 98 I C 0.705 176.840 176.117 0.031 0.000 1.044 98 I CA -1.081 60.260 61.300 0.068 0.000 1.064 98 I CB 2.062 40.114 38.000 0.086 0.000 1.249 98 I HN -0.076 nan 8.210 nan 0.000 0.433 99 R N 1.246 121.764 120.500 0.030 0.000 2.468 99 R HA 0.331 4.672 4.340 0.001 0.000 0.280 99 R C -0.908 175.172 176.300 -0.366 0.000 0.963 99 R CA -0.237 55.784 56.100 -0.131 0.000 1.083 99 R CB 0.095 30.310 30.300 -0.143 0.000 1.200 99 R HN 0.689 nan 8.270 nan 0.000 0.541 100 H N -1.071 117.994 119.070 -0.008 0.000 2.961 100 H HA 0.408 4.964 4.556 0.001 0.000 0.371 100 H C -1.147 174.177 175.328 -0.006 0.000 1.190 100 H CA -0.990 55.052 56.048 -0.010 0.000 1.138 100 H CB 2.259 32.015 29.762 -0.010 0.000 1.816 100 H HN -0.111 nan 8.280 nan 0.000 0.551 101 V N -0.191 119.790 119.914 0.112 0.000 2.760 101 V HA 0.584 4.704 4.120 0.001 0.000 0.309 101 V C -0.711 175.415 176.094 0.054 0.000 1.077 101 V CA -0.956 61.382 62.300 0.063 0.000 0.910 101 V CB 1.560 33.405 31.823 0.037 0.000 1.008 101 V HN 0.526 nan 8.190 nan 0.000 0.424 102 V N 4.661 124.594 119.914 0.032 0.000 2.488 102 V HA 0.323 4.443 4.120 0.001 0.000 0.277 102 V C 0.324 176.427 176.094 0.016 0.000 1.046 102 V CA -0.232 62.080 62.300 0.020 0.000 0.986 102 V CB 1.423 33.248 31.823 0.004 0.000 0.989 102 V HN 0.769 nan 8.190 nan 0.000 0.475 103 V N 6.879 126.803 119.914 0.017 0.000 2.364 103 V HA 0.440 4.560 4.120 0.001 0.000 0.272 103 V C 0.155 176.255 176.094 0.009 0.000 1.036 103 V CA -0.253 62.055 62.300 0.014 0.000 0.880 103 V CB 1.224 33.056 31.823 0.016 0.000 0.991 103 V HN 0.749 nan 8.190 nan 0.000 0.460 104 V N 2.574 122.493 119.914 0.007 0.000 3.103 104 V HA 0.808 4.928 4.120 0.001 0.000 0.318 104 V C -0.255 175.842 176.094 0.006 0.000 1.114 104 V CA -0.947 61.356 62.300 0.005 0.000 1.020 104 V CB 2.164 33.989 31.823 0.002 0.000 1.085 104 V HN 0.816 nan 8.190 nan 0.000 0.446 105 N N 0.773 119.475 118.700 0.005 0.000 2.604 105 N HA 0.353 5.093 4.740 0.001 0.000 0.297 105 N C 0.822 176.334 175.510 0.004 0.000 1.266 105 N CA -0.429 52.624 53.050 0.005 0.000 0.961 105 N CB 0.307 38.797 38.487 0.005 0.000 1.166 105 N HN 0.790 nan 8.380 nan 0.000 0.601 106 K N -0.406 119.997 120.400 0.004 0.000 2.152 106 K HA -0.137 4.183 4.320 0.001 0.000 0.206 106 K C 0.191 176.792 176.600 0.002 0.000 1.048 106 K CA 1.414 57.704 56.287 0.004 0.000 0.933 106 K CB -0.587 31.916 32.500 0.004 0.000 0.721 106 K HN 0.435 nan 8.250 nan 0.000 0.447 107 N N 0.902 119.603 118.700 0.002 0.000 2.494 107 N HA 0.009 4.749 4.740 0.001 0.000 0.182 107 N C 0.780 176.290 175.510 0.000 0.000 1.076 107 N CA 1.169 54.220 53.050 0.001 0.000 0.908 107 N CB 0.265 38.752 38.487 0.001 0.000 0.967 107 N HN 0.589 nan 8.380 nan 0.000 0.449 108 G N 0.824 109.624 108.800 0.000 0.000 2.165 108 G HA2 -0.234 3.727 3.960 0.001 0.000 0.226 108 G HA3 -0.234 3.727 3.960 0.001 0.000 0.226 108 G C -0.558 174.341 174.900 -0.001 0.000 1.035 108 G CA -0.280 44.820 45.100 -0.001 0.000 0.744 108 G HN 0.391 nan 8.290 nan 0.000 0.501 109 E N -0.748 119.452 120.200 -0.000 0.000 2.202 109 E HA 0.551 4.902 4.350 0.001 0.000 0.272 109 E C 0.008 176.608 176.600 0.000 0.000 0.951 109 E CA -1.264 55.136 56.400 -0.000 0.000 0.813 109 E CB 2.012 31.712 29.700 0.000 0.000 1.151 109 E HN 0.164 nan 8.360 nan 0.000 0.398 110 L N 3.648 124.871 121.223 -0.001 0.000 2.530 110 L HA -0.027 4.314 4.340 0.001 0.000 0.273 110 L C 0.180 177.052 176.870 0.003 0.000 1.141 110 L CA 0.651 55.491 54.840 0.000 0.000 0.905 110 L CB 0.553 42.611 42.059 -0.002 0.000 1.202 110 L HN 0.537 nan 8.230 nan 0.000 0.473 111 V N 4.514 124.431 119.914 0.005 0.000 2.795 111 V HA 0.544 4.664 4.120 0.001 0.000 0.243 111 V C 1.127 177.227 176.094 0.009 0.000 1.069 111 V CA 0.851 63.156 62.300 0.007 0.000 1.089 111 V CB -0.382 31.446 31.823 0.008 0.000 0.756 111 V HN 0.974 nan 8.190 nan 0.000 0.471 112 G N -0.901 107.906 108.800 0.011 0.000 2.340 112 G HA2 0.485 4.445 3.960 0.001 0.000 0.299 112 G HA3 0.485 4.445 3.960 0.001 0.000 0.299 112 G C -2.112 172.800 174.900 0.020 0.000 1.291 112 G CA -0.169 44.940 45.100 0.015 0.000 0.841 112 G HN -0.029 nan 8.290 nan 0.000 0.500 113 V N 0.120 120.053 119.914 0.031 0.000 2.638 113 V HA 0.686 4.806 4.120 0.001 0.000 0.306 113 V C -0.894 175.237 176.094 0.062 0.000 1.052 113 V CA -0.679 61.651 62.300 0.050 0.000 0.885 113 V CB 1.636 33.494 31.823 0.058 0.000 0.999 113 V HN 0.772 nan 8.190 nan 0.000 0.424 114 L N 3.429 124.688 121.223 0.060 0.000 2.317 114 L HA 0.774 5.114 4.340 0.001 0.000 0.281 114 L C 0.177 177.053 176.870 0.009 0.000 1.024 114 L CA 0.560 55.418 54.840 0.030 0.000 0.810 114 L CB 1.981 44.046 42.059 0.010 0.000 1.240 114 L HN 0.785 nan 8.230 nan 0.000 0.427 115 S N 3.430 119.095 115.700 -0.058 0.000 2.621 115 S HA 0.378 4.848 4.470 0.001 0.000 0.302 115 S C 1.184 175.643 174.600 -0.235 0.000 1.093 115 S CA -0.610 57.447 58.200 -0.238 0.000 1.017 115 S CB 0.902 63.977 63.200 -0.209 0.000 1.077 115 S HN 0.736 nan 8.310 nan 0.000 0.517 116 I N 2.771 123.151 120.570 -0.316 0.000 2.335 116 I HA -0.149 4.021 4.170 0.001 0.000 0.251 116 I C 2.484 178.397 176.117 -0.340 0.000 1.129 116 I CA 1.277 62.417 61.300 -0.268 0.000 1.402 116 I CB -0.109 37.743 38.000 -0.246 0.000 1.069 116 I HN 0.744 nan 8.210 nan 0.000 0.424 117 R N 0.616 120.914 120.500 -0.337 0.000 2.117 117 R HA -0.209 4.131 4.340 0.001 0.000 0.243 117 R C 1.754 177.871 176.300 -0.305 0.000 1.143 117 R CA 1.974 57.831 56.100 -0.405 0.000 0.968 117 R CB -0.394 29.842 30.300 -0.107 0.000 0.863 117 R HN 0.513 nan 8.270 nan 0.000 0.444 118 D N 0.215 120.515 120.400 -0.166 0.000 2.219 118 D HA -0.104 4.536 4.640 0.001 0.000 0.205 118 D C 1.854 178.098 176.300 -0.093 0.000 0.970 118 D CA 1.003 54.954 54.000 -0.082 0.000 0.851 118 D CB 0.095 40.867 40.800 -0.046 0.000 0.943 118 D HN 0.286 nan 8.370 nan 0.000 0.488 119 L N -0.152 120.983 121.223 -0.146 0.000 2.298 119 L HA 0.032 4.372 4.340 0.001 0.000 0.209 119 L C 2.258 179.050 176.870 -0.131 0.000 1.084 119 L CA 0.396 55.170 54.840 -0.110 0.000 0.816 119 L CB -0.060 41.940 42.059 -0.098 0.000 0.967 119 L HN 0.057 nan 8.230 nan 0.000 0.460 120 C N -0.593 118.544 119.300 -0.271 0.000 2.512 120 C HA 0.078 4.538 4.460 0.001 0.000 0.276 120 C C 1.681 176.634 174.990 -0.061 0.000 1.368 120 C CA -0.325 58.536 59.018 -0.262 0.000 1.755 120 C CB -0.578 26.873 27.740 -0.481 0.000 2.008 120 C HN 0.340 nan 8.230 nan 0.000 0.511 121 F N 1.551 121.496 119.950 -0.008 0.000 2.730 121 F HA 0.367 4.894 4.527 -0.000 0.000 0.295 121 F C 0.540 176.338 175.800 -0.004 0.000 1.143 121 F CA -0.543 57.454 58.000 -0.006 0.000 1.367 121 F CB -0.774 38.223 39.000 -0.006 0.000 0.970 121 F HN 0.280 nan 8.300 nan 0.000 0.514 122 E N -0.598 119.688 120.200 0.142 0.000 2.281 122 E HA 0.349 4.700 4.350 0.001 0.000 0.266 122 E C 0.857 177.490 176.600 0.055 0.000 0.893 122 E CA -0.392 56.059 56.400 0.085 0.000 0.798 122 E CB 1.005 30.741 29.700 0.060 0.000 1.245 122 E HN -0.057 nan 8.360 nan 0.000 0.410 123 R N 2.369 122.898 120.500 0.048 0.000 2.133 123 R HA -0.195 4.146 4.340 0.001 0.000 0.247 123 R C 1.879 178.191 176.300 0.021 0.000 1.151 123 R CA 2.078 58.198 56.100 0.032 0.000 0.971 123 R CB -0.371 29.944 30.300 0.025 0.000 0.866 123 R HN 0.581 nan 8.270 nan 0.000 0.447 124 A N -0.026 122.805 122.820 0.018 0.000 1.972 124 A HA -0.126 4.194 4.320 0.001 0.000 0.219 124 A C 2.099 179.686 177.584 0.005 0.000 1.169 124 A CA 1.452 53.494 52.037 0.009 0.000 0.635 124 A CB -0.453 18.553 19.000 0.009 0.000 0.810 124 A HN 0.278 nan 8.150 nan 0.000 0.446 125 I N -0.901 119.674 120.570 0.009 0.000 2.339 125 I HA -0.120 4.050 4.170 0.001 0.000 0.245 125 I C 2.243 178.361 176.117 0.002 0.000 1.096 125 I CA 0.531 61.833 61.300 0.003 0.000 1.408 125 I CB -0.345 37.655 38.000 0.001 0.000 1.092 125 I HN 0.230 nan 8.210 nan 0.000 0.423 126 L N 0.330 121.557 121.223 0.007 0.000 2.043 126 L HA -0.259 4.081 4.340 0.001 0.000 0.212 126 L C 2.614 179.487 176.870 0.005 0.000 1.075 126 L CA 1.241 56.086 54.840 0.007 0.000 0.752 126 L CB -0.555 41.515 42.059 0.019 0.000 0.891 126 L HN 0.289 nan 8.230 nan 0.000 0.432 127 L N -0.085 121.140 121.223 0.004 0.000 2.083 127 L HA -0.209 4.131 4.340 0.001 0.000 0.209 127 L C 2.466 179.331 176.870 -0.008 0.000 1.083 127 L CA 1.720 56.559 54.840 -0.001 0.000 0.752 127 L CB -0.407 41.651 42.059 -0.001 0.000 0.899 127 L HN 0.259 nan 8.230 nan 0.000 0.433 128 E N -0.786 119.406 120.200 -0.013 0.000 2.107 128 E HA -0.085 4.265 4.350 0.001 0.000 0.191 128 E C 1.032 177.619 176.600 -0.021 0.000 0.982 128 E CA 0.228 56.610 56.400 -0.029 0.000 0.809 128 E CB 0.020 29.698 29.700 -0.036 0.000 0.756 128 E HN 0.439 nan 8.360 nan 0.000 0.459 129 L N 0.000 121.224 121.223 0.002 0.000 2.949 129 L HA 0.000 4.340 4.340 0.001 0.000 0.249 129 L CA 0.000 54.855 54.840 0.025 0.000 0.813 129 L CB 0.000 42.071 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502