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 2gkg_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKILIVESDT ALSATLRSAL EGRGFTVDET TDGKGSVEQI RRDRPDLVVL DATA SEQUENCE AVDLSAGQNG YLICGKLKKD DDLKNVPIVI IGNPDGFAQH RKLKAHADEY DATA SEQUENCE VAKPVDADQL VERAGALIGF PE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.737 176.600 0.228 0.000 0.988 3 K CA 0.000 56.394 56.287 0.178 0.000 0.838 3 K CB 0.000 32.673 32.500 0.289 0.000 1.064 4 K N 3.060 123.537 120.400 0.129 0.000 2.164 4 K HA 0.604 4.923 4.320 -0.001 0.000 0.258 4 K C -0.340 176.276 176.600 0.026 0.000 0.951 4 K CA -0.636 55.702 56.287 0.084 0.000 0.844 4 K CB 1.571 34.097 32.500 0.043 0.000 1.099 4 K HN 0.352 nan 8.250 nan 0.000 0.435 5 I N 2.977 123.542 120.570 -0.008 0.000 2.509 5 I HA 0.280 4.450 4.170 -0.001 0.000 0.293 5 I C -1.229 174.855 176.117 -0.054 0.000 1.020 5 I CA -1.244 60.006 61.300 -0.083 0.000 1.088 5 I CB 1.757 39.645 38.000 -0.186 0.000 1.267 5 I HN 0.341 nan 8.210 nan 0.000 0.430 6 L N 7.535 128.721 121.223 -0.063 0.000 2.313 6 L HA 0.584 4.923 4.340 -0.001 0.000 0.283 6 L C -0.789 176.043 176.870 -0.064 0.000 1.013 6 L CA -0.087 54.722 54.840 -0.051 0.000 0.816 6 L CB 1.192 43.226 42.059 -0.042 0.000 1.236 6 L HN 0.374 nan 8.230 nan 0.000 0.419 7 I N 5.920 126.458 120.570 -0.054 0.000 2.321 7 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 7 I C -0.620 175.468 176.117 -0.048 0.000 0.998 7 I CA -0.779 60.487 61.300 -0.057 0.000 1.227 7 I CB 1.512 39.483 38.000 -0.048 0.000 1.368 7 I HN 0.251 nan 8.210 nan 0.000 0.466 8 V N 5.793 125.673 119.914 -0.056 0.000 2.294 8 V HA 0.404 4.524 4.120 -0.001 0.000 0.272 8 V C -0.304 175.759 176.094 -0.053 0.000 1.027 8 V CA -0.267 62.002 62.300 -0.051 0.000 0.823 8 V CB 0.708 32.497 31.823 -0.057 0.000 1.030 8 V HN 0.730 nan 8.190 nan 0.000 0.457 9 E N 2.728 122.903 120.200 -0.041 0.000 2.406 9 E HA 0.371 4.721 4.350 -0.001 0.000 0.297 9 E C 0.222 176.805 176.600 -0.028 0.000 0.917 9 E CA -0.250 56.128 56.400 -0.038 0.000 0.795 9 E CB 1.969 31.648 29.700 -0.036 0.000 1.285 9 E HN 0.269 nan 8.360 nan 0.000 0.400 10 S N 2.607 118.291 115.700 -0.026 0.000 2.406 10 S HA -0.070 4.400 4.470 -0.001 0.000 0.228 10 S C 0.506 175.097 174.600 -0.015 0.000 1.020 10 S CA 0.812 59.001 58.200 -0.020 0.000 0.965 10 S CB -0.059 63.129 63.200 -0.019 0.000 0.798 10 S HN 0.626 nan 8.310 nan 0.000 0.488 11 D N 2.352 122.743 120.400 -0.016 0.000 2.383 11 D HA 0.074 4.713 4.640 -0.001 0.000 0.245 11 D C 1.324 177.618 176.300 -0.010 0.000 1.263 11 D CA 0.153 54.146 54.000 -0.011 0.000 0.936 11 D CB 0.884 41.677 40.800 -0.011 0.000 1.053 11 D HN 0.288 nan 8.370 nan 0.000 0.507 12 T N 1.208 115.757 114.554 -0.008 0.000 2.867 12 T HA -0.086 4.264 4.350 -0.001 0.000 0.268 12 T C 1.844 176.541 174.700 -0.004 0.000 1.057 12 T CA 0.898 62.994 62.100 -0.007 0.000 1.136 12 T CB -0.073 68.792 68.868 -0.005 0.000 0.874 12 T HN 0.269 nan 8.240 nan 0.000 0.466 13 A N 1.685 124.503 122.820 -0.003 0.000 1.873 13 A HA 0.157 4.477 4.320 -0.001 0.000 0.215 13 A C 2.320 179.904 177.584 -0.000 0.000 1.186 13 A CA 1.524 53.561 52.037 -0.001 0.000 0.616 13 A CB -0.957 18.043 19.000 0.000 0.000 0.823 13 A HN 0.466 nan 8.150 nan 0.000 0.442 14 L N -0.118 121.104 121.223 -0.002 0.000 2.017 14 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 14 L C 2.571 179.439 176.870 -0.004 0.000 1.073 14 L CA 2.674 57.513 54.840 -0.001 0.000 0.745 14 L CB -0.921 41.136 42.059 -0.003 0.000 0.894 14 L HN 0.341 nan 8.230 nan 0.000 0.432 15 S N -0.808 114.887 115.700 -0.008 0.000 2.370 15 S HA -0.219 4.251 4.470 -0.001 0.000 0.226 15 S C 2.137 176.734 174.600 -0.005 0.000 1.033 15 S CA 1.392 59.586 58.200 -0.011 0.000 1.011 15 S CB -0.531 62.660 63.200 -0.014 0.000 0.852 15 S HN 0.682 nan 8.310 nan 0.000 0.457 16 A N -0.254 122.565 122.820 -0.001 0.000 1.933 16 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 16 A C 2.389 179.977 177.584 0.007 0.000 1.175 16 A CA 2.267 54.306 52.037 0.003 0.000 0.628 16 A CB -1.473 17.529 19.000 0.004 0.000 0.814 16 A HN 0.595 nan 8.150 nan 0.000 0.444 17 T N -0.802 113.756 114.554 0.007 0.000 2.942 17 T HA 0.041 4.391 4.350 -0.001 0.000 0.265 17 T C 1.747 176.455 174.700 0.014 0.000 1.062 17 T CA 1.164 63.271 62.100 0.011 0.000 1.139 17 T CB -0.399 68.475 68.868 0.010 0.000 0.883 17 T HN 0.364 nan 8.240 nan 0.000 0.468 18 L N 0.428 121.656 121.223 0.008 0.000 2.072 18 L HA 0.081 4.420 4.340 -0.001 0.000 0.205 18 L C 2.899 179.776 176.870 0.011 0.000 1.079 18 L CA 1.330 56.175 54.840 0.007 0.000 0.752 18 L CB -0.572 41.482 42.059 -0.008 0.000 0.906 18 L HN 0.222 nan 8.230 nan 0.000 0.436 19 R N -0.071 120.434 120.500 0.008 0.000 2.091 19 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 19 R C 2.519 178.841 176.300 0.038 0.000 1.136 19 R CA 1.910 58.021 56.100 0.018 0.000 0.959 19 R CB -0.263 30.044 30.300 0.012 0.000 0.856 19 R HN 0.155 nan 8.270 nan 0.000 0.437 20 S N -0.489 115.230 115.700 0.032 0.000 2.368 20 S HA -0.076 4.394 4.470 -0.001 0.000 0.224 20 S C 1.910 176.539 174.600 0.050 0.000 1.029 20 S CA 1.077 59.298 58.200 0.036 0.000 0.988 20 S CB -0.220 62.995 63.200 0.025 0.000 0.838 20 S HN 0.564 nan 8.310 nan 0.000 0.462 21 A N 1.312 124.164 122.820 0.052 0.000 1.877 21 A HA 0.041 4.361 4.320 -0.001 0.000 0.216 21 A C 2.167 179.821 177.584 0.117 0.000 1.186 21 A CA 1.390 53.469 52.037 0.069 0.000 0.620 21 A CB -0.804 18.232 19.000 0.060 0.000 0.822 21 A HN 0.555 nan 8.150 nan 0.000 0.443 22 L N -0.783 120.516 121.223 0.128 0.000 2.093 22 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 22 L C 2.595 179.642 176.870 0.294 0.000 1.085 22 L CA 1.571 56.557 54.840 0.244 0.000 0.755 22 L CB -0.535 41.585 42.059 0.101 0.000 0.904 22 L HN 0.463 nan 8.230 nan 0.000 0.435 23 E N -0.048 120.250 120.200 0.164 0.000 2.077 23 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 23 E C 2.224 178.875 176.600 0.086 0.000 0.989 23 E CA 1.006 57.480 56.400 0.124 0.000 0.800 23 E CB -0.305 29.441 29.700 0.076 0.000 0.746 23 E HN 0.555 nan 8.360 nan 0.000 0.452 24 G N 1.046 109.891 108.800 0.074 0.000 2.448 24 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.219 24 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.219 24 G C 1.676 176.592 174.900 0.026 0.000 1.127 24 G CA 0.520 45.644 45.100 0.041 0.000 0.766 24 G HN 0.039 nan 8.290 nan 0.000 0.552 25 R N 0.069 120.609 120.500 0.067 0.000 2.236 25 R HA 0.214 4.554 4.340 -0.001 0.000 0.208 25 R C 1.715 177.948 176.300 -0.111 0.000 1.036 25 R CA 1.066 57.173 56.100 0.012 0.000 1.001 25 R CB -0.200 30.197 30.300 0.161 0.000 0.896 25 R HN 0.445 nan 8.270 nan 0.000 0.464 26 G N -2.028 106.725 108.800 -0.079 0.000 2.175 26 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.182 26 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.182 26 G C -0.152 174.652 174.900 -0.161 0.000 1.003 26 G CA -0.269 44.749 45.100 -0.136 0.000 0.666 26 G HN 0.148 nan 8.290 nan 0.000 0.506 27 F N 1.814 121.796 119.950 0.052 0.000 2.410 27 F HA 0.563 5.090 4.527 -0.000 0.000 0.334 27 F C 1.267 177.081 175.800 0.023 0.000 1.134 27 F CA 0.221 58.243 58.000 0.038 0.000 1.227 27 F CB 0.986 40.009 39.000 0.037 0.000 1.194 27 F HN -0.090 nan 8.300 nan 0.000 0.571 28 T N 2.608 117.291 114.554 0.214 0.000 2.806 28 T HA 0.558 4.907 4.350 -0.001 0.000 0.290 28 T C -0.587 174.177 174.700 0.108 0.000 0.966 28 T CA -0.465 61.707 62.100 0.121 0.000 1.060 28 T CB 0.837 69.752 68.868 0.078 0.000 0.927 28 T HN 0.289 nan 8.240 nan 0.000 0.485 29 V N 3.321 123.277 119.914 0.071 0.000 2.638 29 V HA 0.512 4.632 4.120 -0.001 0.000 0.306 29 V C -0.493 175.612 176.094 0.019 0.000 1.052 29 V CA -0.942 61.381 62.300 0.038 0.000 0.885 29 V CB 2.233 34.079 31.823 0.038 0.000 0.999 29 V HN 0.793 nan 8.190 nan 0.000 0.424 30 D N 2.312 122.714 120.400 0.003 0.000 2.374 30 D HA 0.648 5.287 4.640 -0.001 0.000 0.239 30 D C -0.766 175.527 176.300 -0.012 0.000 0.991 30 D CA -0.438 53.560 54.000 -0.002 0.000 0.960 30 D CB 2.266 43.064 40.800 -0.003 0.000 1.284 30 D HN 0.659 nan 8.370 nan 0.000 0.512 31 E N -0.058 120.135 120.200 -0.011 0.000 2.293 31 E HA 0.542 4.891 4.350 -0.001 0.000 0.270 31 E C -1.232 175.358 176.600 -0.016 0.000 0.879 31 E CA -0.950 55.441 56.400 -0.016 0.000 0.756 31 E CB 2.373 32.066 29.700 -0.012 0.000 1.208 31 E HN 0.200 nan 8.360 nan 0.000 0.428 32 T N -0.099 114.443 114.554 -0.020 0.000 2.952 32 T HA 0.217 4.566 4.350 -0.001 0.000 0.305 32 T C 0.462 175.150 174.700 -0.021 0.000 1.064 32 T CA -0.441 61.647 62.100 -0.019 0.000 1.008 32 T CB 1.310 70.166 68.868 -0.019 0.000 1.078 32 T HN 0.559 nan 8.240 nan 0.000 0.459 33 T N 0.257 114.801 114.554 -0.017 0.000 3.107 33 T HA 0.195 4.544 4.350 -0.001 0.000 0.249 33 T C 0.373 175.062 174.700 -0.017 0.000 1.096 33 T CA 0.034 62.124 62.100 -0.017 0.000 1.012 33 T CB -0.014 68.846 68.868 -0.013 0.000 0.977 33 T HN 0.472 nan 8.240 nan 0.000 0.527 34 D N 1.170 121.560 120.400 -0.017 0.000 2.493 34 D HA 0.417 5.056 4.640 -0.001 0.000 0.235 34 D C 1.462 177.751 176.300 -0.017 0.000 1.117 34 D CA -0.475 53.516 54.000 -0.015 0.000 0.930 34 D CB 0.598 41.391 40.800 -0.012 0.000 1.010 34 D HN 0.206 nan 8.370 nan 0.000 0.514 35 G N 3.378 112.166 108.800 -0.019 0.000 2.440 35 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.218 35 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.218 35 G C 1.426 176.316 174.900 -0.017 0.000 1.154 35 G CA 1.097 46.184 45.100 -0.023 0.000 0.767 35 G HN 0.495 nan 8.290 nan 0.000 0.552 36 K N 0.391 120.784 120.400 -0.012 0.000 2.057 36 K HA 0.046 4.366 4.320 -0.001 0.000 0.207 36 K C 2.467 179.062 176.600 -0.008 0.000 1.049 36 K CA 1.566 57.849 56.287 -0.008 0.000 0.931 36 K CB -0.713 31.785 32.500 -0.005 0.000 0.714 36 K HN 0.161 nan 8.250 nan 0.000 0.440 37 G N 0.024 108.818 108.800 -0.009 0.000 2.559 37 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.216 37 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.216 37 G C 1.415 176.308 174.900 -0.012 0.000 1.126 37 G CA 0.780 45.874 45.100 -0.009 0.000 0.778 37 G HN 0.510 nan 8.290 nan 0.000 0.543 38 S N 0.101 115.792 115.700 -0.015 0.000 2.383 38 S HA -0.083 4.386 4.470 -0.001 0.000 0.227 38 S C 2.240 176.829 174.600 -0.018 0.000 1.026 38 S CA 1.166 59.355 58.200 -0.019 0.000 0.981 38 S CB -0.358 62.826 63.200 -0.026 0.000 0.818 38 S HN 0.080 nan 8.310 nan 0.000 0.472 39 V N 2.449 122.354 119.914 -0.015 0.000 2.295 39 V HA -0.119 4.001 4.120 -0.001 0.000 0.246 39 V C 2.934 179.020 176.094 -0.012 0.000 1.049 39 V CA 2.031 64.323 62.300 -0.014 0.000 1.024 39 V CB -0.720 31.098 31.823 -0.009 0.000 0.648 39 V HN 0.453 nan 8.190 nan 0.000 0.447 40 E N -0.257 119.937 120.200 -0.010 0.000 2.204 40 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 40 E C 2.135 178.729 176.600 -0.010 0.000 0.989 40 E CA 1.092 57.487 56.400 -0.008 0.000 0.824 40 E CB -0.219 29.477 29.700 -0.006 0.000 0.756 40 E HN 0.740 nan 8.360 nan 0.000 0.477 41 Q N 0.512 120.305 119.800 -0.011 0.000 2.084 41 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 41 Q C 2.217 178.209 176.000 -0.013 0.000 0.978 41 Q CA 1.076 56.872 55.803 -0.012 0.000 0.844 41 Q CB -0.076 28.654 28.738 -0.013 0.000 0.898 41 Q HN 0.236 nan 8.270 nan 0.000 0.426 42 I N 0.205 120.765 120.570 -0.017 0.000 2.286 42 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 42 I C 2.698 178.806 176.117 -0.015 0.000 1.115 42 I CA 1.123 62.412 61.300 -0.019 0.000 1.392 42 I CB -0.309 37.677 38.000 -0.024 0.000 1.065 42 I HN 0.227 nan 8.210 nan 0.000 0.418 43 R N 1.175 121.668 120.500 -0.013 0.000 2.073 43 R HA -0.200 4.139 4.340 -0.001 0.000 0.234 43 R C 2.523 178.818 176.300 -0.008 0.000 1.134 43 R CA 1.698 57.792 56.100 -0.010 0.000 0.952 43 R CB -0.195 30.099 30.300 -0.009 0.000 0.850 43 R HN 0.271 nan 8.270 nan 0.000 0.433 44 R N -0.491 120.005 120.500 -0.008 0.000 2.153 44 R HA -0.080 4.259 4.340 -0.001 0.000 0.218 44 R C -0.305 175.992 176.300 -0.005 0.000 1.072 44 R CA 1.468 57.565 56.100 -0.006 0.000 0.990 44 R CB 0.231 30.528 30.300 -0.005 0.000 0.889 44 R HN 0.020 nan 8.270 nan 0.000 0.452 45 D N 0.511 120.907 120.400 -0.006 0.000 2.468 45 D HA 0.122 4.762 4.640 -0.001 0.000 0.272 45 D C -1.395 174.901 176.300 -0.007 0.000 1.221 45 D CA -0.640 53.357 54.000 -0.005 0.000 0.860 45 D CB 0.567 41.364 40.800 -0.005 0.000 1.190 45 D HN -0.032 nan 8.370 nan 0.000 0.509 46 R N 2.773 123.269 120.500 -0.006 0.000 2.399 46 R HA 0.245 4.585 4.340 -0.001 0.000 0.324 46 R C -2.254 174.041 176.300 -0.008 0.000 1.030 46 R CA -0.917 55.178 56.100 -0.009 0.000 0.984 46 R CB 0.396 30.691 30.300 -0.008 0.000 0.961 46 R HN 0.201 nan 8.270 nan 0.000 0.433 47 P HA 0.135 nan 4.420 nan 0.000 0.278 47 P C -0.645 176.645 177.300 -0.017 0.000 1.266 47 P CA -0.317 62.775 63.100 -0.014 0.000 0.807 47 P CB 1.031 32.715 31.700 -0.027 0.000 1.094 48 D N -0.537 119.856 120.400 -0.012 0.000 2.249 48 D HA 0.068 4.707 4.640 -0.001 0.000 0.205 48 D C 0.379 176.652 176.300 -0.044 0.000 0.962 48 D CA 1.231 55.223 54.000 -0.014 0.000 0.860 48 D CB 0.294 41.104 40.800 0.017 0.000 0.955 48 D HN 0.138 nan 8.370 nan 0.000 0.505 49 L N 0.431 121.611 121.223 -0.071 0.000 2.513 49 L HA 0.302 4.642 4.340 -0.001 0.000 0.261 49 L C -1.638 175.165 176.870 -0.112 0.000 0.945 49 L CA -0.700 54.075 54.840 -0.109 0.000 0.848 49 L CB 2.420 44.376 42.059 -0.172 0.000 1.334 49 L HN -0.364 nan 8.230 nan 0.000 0.407 50 V N 4.942 124.791 119.914 -0.109 0.000 2.459 50 V HA 0.558 4.678 4.120 -0.001 0.000 0.295 50 V C -0.438 175.581 176.094 -0.125 0.000 1.029 50 V CA -0.734 61.503 62.300 -0.104 0.000 0.874 50 V CB 1.845 33.617 31.823 -0.085 0.000 0.985 50 V HN 0.523 nan 8.190 nan 0.000 0.438 51 V N 6.306 126.147 119.914 -0.122 0.000 2.364 51 V HA 0.417 4.536 4.120 -0.001 0.000 0.272 51 V C -0.358 175.670 176.094 -0.110 0.000 1.036 51 V CA -0.387 61.839 62.300 -0.123 0.000 0.880 51 V CB 1.300 33.055 31.823 -0.114 0.000 0.991 51 V HN 0.617 nan 8.190 nan 0.000 0.460 52 L N 5.860 127.006 121.223 -0.128 0.000 2.343 52 L HA 0.847 5.186 4.340 -0.001 0.000 0.278 52 L C 0.306 177.088 176.870 -0.148 0.000 0.996 52 L CA -0.309 54.452 54.840 -0.130 0.000 0.831 52 L CB 1.257 43.231 42.059 -0.143 0.000 1.232 52 L HN 0.676 nan 8.230 nan 0.000 0.413 53 A N 4.214 126.962 122.820 -0.120 0.000 2.371 53 A HA 0.472 4.792 4.320 -0.001 0.000 0.257 53 A C 0.993 178.469 177.584 -0.179 0.000 1.089 53 A CA -0.155 51.810 52.037 -0.120 0.000 0.794 53 A CB 0.714 19.667 19.000 -0.077 0.000 1.029 53 A HN 0.721 nan 8.150 nan 0.000 0.488 54 V N 1.478 121.261 119.914 -0.218 0.000 2.323 54 V HA -0.074 4.046 4.120 -0.001 0.000 0.244 54 V C 0.523 176.529 176.094 -0.146 0.000 1.041 54 V CA 1.465 63.582 62.300 -0.306 0.000 1.025 54 V CB -0.609 30.992 31.823 -0.369 0.000 0.656 54 V HN 0.763 nan 8.190 nan 0.000 0.451 55 D N 1.635 121.983 120.400 -0.086 0.000 2.352 55 D HA 0.404 5.044 4.640 -0.001 0.000 0.245 55 D C -0.479 175.795 176.300 -0.044 0.000 1.224 55 D CA 0.322 54.295 54.000 -0.045 0.000 0.879 55 D CB 1.241 42.025 40.800 -0.027 0.000 1.057 55 D HN 0.237 nan 8.370 nan 0.000 0.491 56 L N 1.311 122.512 121.223 -0.037 0.000 2.354 56 L HA 0.253 4.593 4.340 -0.001 0.000 0.269 56 L C 0.897 177.756 176.870 -0.019 0.000 1.005 56 L CA -0.957 53.865 54.840 -0.031 0.000 0.819 56 L CB 1.916 43.953 42.059 -0.036 0.000 1.311 56 L HN 0.283 nan 8.230 nan 0.000 0.423 57 S N 1.843 117.533 115.700 -0.016 0.000 2.569 57 S HA 0.589 5.058 4.470 -0.001 0.000 0.274 57 S C 0.382 174.977 174.600 -0.008 0.000 1.353 57 S CA -0.098 58.096 58.200 -0.011 0.000 1.023 57 S CB 1.086 64.280 63.200 -0.010 0.000 0.876 57 S HN 1.455 nan 8.310 nan 0.000 0.540 58 A N 0.897 123.714 122.820 -0.005 0.000 6.624 58 A HA 0.176 4.495 4.320 -0.001 0.000 0.226 58 A C 0.742 178.325 177.584 -0.001 0.000 2.318 58 A CA -0.063 51.972 52.037 -0.002 0.000 0.686 58 A CB -1.753 17.245 19.000 -0.003 0.000 0.893 58 A HN 2.391 nan 8.150 nan 0.000 0.362 59 G N -0.289 108.513 108.800 0.003 0.000 3.530 59 G HA2 0.433 4.392 3.960 -0.001 0.000 0.269 59 G HA3 0.433 4.392 3.960 -0.001 0.000 0.269 59 G C 0.275 175.178 174.900 0.006 0.000 1.314 59 G CA 0.400 45.503 45.100 0.006 0.000 1.441 59 G HN 0.662 nan 8.290 nan 0.000 0.595 60 Q N 0.611 120.411 119.800 -0.000 0.000 2.306 60 Q HA 0.262 4.601 4.340 -0.001 0.000 0.241 60 Q C -0.164 175.832 176.000 -0.007 0.000 0.948 60 Q CA -0.134 55.667 55.803 -0.002 0.000 0.886 60 Q CB 1.844 30.575 28.738 -0.011 0.000 1.227 60 Q HN 0.631 nan 8.270 nan 0.000 0.457 61 N N -2.060 116.638 118.700 -0.003 0.000 2.329 61 N HA 0.303 5.043 4.740 -0.001 0.000 0.282 61 N C 0.449 175.925 175.510 -0.055 0.000 1.198 61 N CA -0.371 52.664 53.050 -0.025 0.000 0.790 61 N CB 0.864 39.359 38.487 0.013 0.000 1.579 61 N HN 0.410 nan 8.380 nan 0.000 0.475 62 G N -0.280 108.426 108.800 -0.155 0.000 2.471 62 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.219 62 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.219 62 G C 0.247 175.034 174.900 -0.188 0.000 1.125 62 G CA 0.682 45.658 45.100 -0.206 0.000 0.775 62 G HN 0.586 nan 8.290 nan 0.000 0.548 63 Y N 0.241 120.489 120.300 -0.086 0.000 2.337 63 Y HA 0.188 4.740 4.550 0.003 0.000 0.293 63 Y C 2.632 178.528 175.900 -0.007 0.000 1.123 63 Y CA 0.285 58.295 58.100 -0.149 0.000 1.201 63 Y CB -0.216 38.126 38.460 -0.197 0.000 1.011 63 Y HN 0.081 nan 8.280 nan 0.000 0.545 64 L N -0.795 120.518 121.223 0.151 0.000 2.217 64 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 64 L C 1.932 178.843 176.870 0.068 0.000 1.107 64 L CA 0.542 55.447 54.840 0.110 0.000 0.783 64 L CB -0.357 41.750 42.059 0.081 0.000 0.919 64 L HN 0.235 nan 8.230 nan 0.000 0.442 65 I N -0.717 119.873 120.570 0.035 0.000 2.315 65 I HA -0.319 3.851 4.170 -0.001 0.000 0.248 65 I C 2.771 178.898 176.117 0.016 0.000 1.117 65 I CA 1.115 62.420 61.300 0.009 0.000 1.404 65 I CB -1.313 36.674 38.000 -0.021 0.000 1.071 65 I HN 0.425 nan 8.210 nan 0.000 0.419 66 C N 1.599 120.919 119.300 0.034 0.000 2.429 66 C HA -0.083 4.376 4.460 -0.001 0.000 0.277 66 C C 3.082 178.124 174.990 0.086 0.000 1.262 66 C CA 1.185 60.238 59.018 0.059 0.000 1.733 66 C CB -1.526 26.281 27.740 0.112 0.000 2.010 66 C HN 0.597 nan 8.230 nan 0.000 0.483 67 G N 0.169 109.045 108.800 0.126 0.000 2.446 67 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 67 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 67 G C 1.756 176.683 174.900 0.045 0.000 1.168 67 G CA 0.979 46.136 45.100 0.096 0.000 0.771 67 G HN 0.678 nan 8.290 nan 0.000 0.551 68 K N -0.112 120.310 120.400 0.036 0.000 2.057 68 K HA 0.056 4.375 4.320 -0.001 0.000 0.207 68 K C 2.508 179.111 176.600 0.006 0.000 1.049 68 K CA 0.827 57.125 56.287 0.018 0.000 0.931 68 K CB -0.320 32.188 32.500 0.014 0.000 0.714 68 K HN 0.253 nan 8.250 nan 0.000 0.440 69 L N 0.750 121.975 121.223 0.002 0.000 2.079 69 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 69 L C 2.117 178.978 176.870 -0.015 0.000 1.081 69 L CA 1.246 56.080 54.840 -0.010 0.000 0.752 69 L CB -0.182 41.867 42.059 -0.017 0.000 0.896 69 L HN 0.025 nan 8.230 nan 0.000 0.433 70 K N 0.014 120.406 120.400 -0.013 0.000 2.366 70 K HA -0.042 4.277 4.320 -0.001 0.000 0.198 70 K C 1.479 178.065 176.600 -0.023 0.000 1.044 70 K CA 0.743 57.013 56.287 -0.029 0.000 0.973 70 K CB 0.161 32.636 32.500 -0.042 0.000 0.767 70 K HN 0.154 nan 8.250 nan 0.000 0.475 71 K N 0.543 120.936 120.400 -0.011 0.000 2.417 71 K HA 0.039 4.358 4.320 -0.001 0.000 0.196 71 K C -0.297 176.298 176.600 -0.009 0.000 1.023 71 K CA 0.082 56.364 56.287 -0.008 0.000 1.122 71 K CB 0.390 32.889 32.500 -0.001 0.000 0.850 71 K HN 0.037 nan 8.250 nan 0.000 0.521 72 D N 1.076 121.469 120.400 -0.012 0.000 2.349 72 D HA 0.034 4.673 4.640 -0.001 0.000 0.232 72 D C -0.119 176.173 176.300 -0.013 0.000 1.071 72 D CA -0.196 53.798 54.000 -0.011 0.000 0.832 72 D CB 1.369 42.163 40.800 -0.011 0.000 1.086 72 D HN -0.069 nan 8.370 nan 0.000 0.504 73 D N 2.220 122.614 120.400 -0.011 0.000 2.218 73 D HA -0.137 4.502 4.640 -0.001 0.000 0.204 73 D C 0.887 177.179 176.300 -0.013 0.000 0.976 73 D CA 0.981 54.974 54.000 -0.012 0.000 0.853 73 D CB 0.388 41.183 40.800 -0.009 0.000 0.939 73 D HN 0.489 nan 8.370 nan 0.000 0.481 74 D N -0.651 119.742 120.400 -0.012 0.000 2.289 74 D HA 0.043 4.683 4.640 -0.001 0.000 0.207 74 D C 1.806 178.097 176.300 -0.015 0.000 0.966 74 D CA 0.293 54.286 54.000 -0.012 0.000 0.868 74 D CB 0.326 41.120 40.800 -0.009 0.000 0.943 74 D HN 0.275 nan 8.370 nan 0.000 0.514 75 L N 0.390 121.603 121.223 -0.017 0.000 2.664 75 L HA 0.166 4.505 4.340 -0.001 0.000 0.233 75 L C 1.944 178.798 176.870 -0.027 0.000 1.113 75 L CA -0.028 54.799 54.840 -0.021 0.000 0.896 75 L CB 0.146 42.193 42.059 -0.019 0.000 1.163 75 L HN -0.051 nan 8.230 nan 0.000 0.497 76 K N -0.759 119.625 120.400 -0.028 0.000 2.442 76 K HA -0.037 4.283 4.320 -0.001 0.000 0.198 76 K C 0.798 177.372 176.600 -0.043 0.000 1.042 76 K CA 0.982 57.247 56.287 -0.037 0.000 0.958 76 K CB -0.077 32.401 32.500 -0.037 0.000 0.766 76 K HN 0.164 nan 8.250 nan 0.000 0.474 77 N N 0.926 119.606 118.700 -0.034 0.000 2.236 77 N HA 0.067 4.807 4.740 -0.001 0.000 0.196 77 N C -0.713 174.776 175.510 -0.035 0.000 1.114 77 N CA -0.090 52.940 53.050 -0.033 0.000 0.859 77 N CB 0.717 39.190 38.487 -0.024 0.000 0.982 77 N HN -0.058 nan 8.380 nan 0.000 0.493 78 V N 3.435 123.326 119.914 -0.038 0.000 2.485 78 V HA 0.116 4.236 4.120 -0.001 0.000 0.287 78 V C -2.014 174.047 176.094 -0.054 0.000 1.022 78 V CA -1.145 61.130 62.300 -0.042 0.000 1.067 78 V CB 0.605 32.404 31.823 -0.041 0.000 0.967 78 V HN -0.002 nan 8.190 nan 0.000 0.479 79 P HA 0.279 nan 4.420 nan 0.000 0.268 79 P C -0.554 176.690 177.300 -0.094 0.000 1.205 79 P CA 0.169 63.225 63.100 -0.073 0.000 0.771 79 P CB 0.487 32.142 31.700 -0.075 0.000 0.858 80 I N 2.309 122.813 120.570 -0.108 0.000 2.465 80 I HA 0.327 4.497 4.170 -0.001 0.000 0.291 80 I C -0.570 175.431 176.117 -0.193 0.000 1.014 80 I CA -1.144 60.073 61.300 -0.138 0.000 1.093 80 I CB 2.284 40.209 38.000 -0.125 0.000 1.267 80 I HN -0.063 nan 8.210 nan 0.000 0.431 81 V N 6.474 126.267 119.914 -0.202 0.000 2.357 81 V HA 0.367 4.487 4.120 -0.001 0.000 0.284 81 V C 0.272 176.211 176.094 -0.258 0.000 1.018 81 V CA -0.609 61.546 62.300 -0.242 0.000 0.841 81 V CB 1.657 33.371 31.823 -0.182 0.000 0.991 81 V HN 0.446 nan 8.190 nan 0.000 0.437 82 I N 6.244 126.586 120.570 -0.380 0.000 2.474 82 I HA 0.345 4.515 4.170 -0.001 0.000 0.287 82 I C 0.173 176.191 176.117 -0.165 0.000 1.048 82 I CA 0.143 61.259 61.300 -0.307 0.000 1.383 82 I CB 1.380 39.147 38.000 -0.388 0.000 1.412 82 I HN 0.619 nan 8.210 nan 0.000 0.531 83 I N 3.203 123.723 120.570 -0.083 0.000 2.389 83 I HA 0.926 5.095 4.170 -0.001 0.000 0.288 83 I C 0.035 176.195 176.117 0.072 0.000 0.999 83 I CA -0.240 61.077 61.300 0.029 0.000 1.129 83 I CB 1.753 39.753 38.000 -0.001 0.000 1.288 83 I HN 0.600 nan 8.210 nan 0.000 0.444 84 G N 4.077 113.015 108.800 0.230 0.000 2.340 84 G HA2 0.087 4.047 3.960 -0.001 0.000 0.299 84 G HA3 0.087 4.047 3.960 -0.001 0.000 0.299 84 G C -1.792 173.183 174.900 0.125 0.000 1.291 84 G CA -0.930 44.267 45.100 0.163 0.000 0.841 84 G HN 0.703 nan 8.290 nan 0.000 0.500 85 N N 1.395 120.094 118.700 -0.002 0.000 2.452 85 N HA 0.208 4.947 4.740 -0.001 0.000 0.266 85 N C -0.995 174.201 175.510 -0.523 0.000 1.209 85 N CA -1.550 51.407 53.050 -0.155 0.000 0.929 85 N CB 1.697 40.136 38.487 -0.080 0.000 1.063 85 N HN 0.117 nan 8.380 nan 0.000 0.472 86 P HA -0.060 nan 4.420 nan 0.000 0.228 86 P C 0.190 177.050 177.300 -0.734 0.000 1.151 86 P CA 0.677 62.894 63.100 -1.472 0.000 0.770 86 P CB 0.426 31.698 31.700 -0.714 0.000 0.786 87 D N 0.012 120.192 120.400 -0.367 0.000 2.351 87 D HA -0.066 4.573 4.640 -0.001 0.000 0.216 87 D C 2.035 178.267 176.300 -0.114 0.000 0.968 87 D CA 1.225 55.115 54.000 -0.182 0.000 0.899 87 D CB -0.681 40.056 40.800 -0.106 0.000 0.907 87 D HN 0.267 nan 8.370 nan 0.000 0.514 88 G N -1.099 107.648 108.800 -0.087 0.000 2.887 88 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.211 88 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.211 88 G C 1.045 176.038 174.900 0.155 0.000 1.152 88 G CA -0.250 44.898 45.100 0.079 0.000 0.769 88 G HN 0.089 nan 8.290 nan 0.000 0.541 89 F N 2.177 122.116 119.950 -0.018 0.000 2.146 89 F HA 0.129 4.654 4.527 -0.003 0.000 0.298 89 F C 2.871 178.503 175.800 -0.279 0.000 1.096 89 F CA 0.149 58.024 58.000 -0.208 0.000 1.275 89 F CB -1.046 37.806 39.000 -0.247 0.000 1.008 89 F HN 0.238 nan 8.300 nan 0.000 0.480 90 A N -0.159 122.671 122.820 0.017 0.000 1.902 90 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 90 A C 2.257 179.803 177.584 -0.063 0.000 1.181 90 A CA 1.376 53.386 52.037 -0.045 0.000 0.623 90 A CB -0.645 18.335 19.000 -0.032 0.000 0.818 90 A HN 0.294 nan 8.150 nan 0.000 0.443 91 Q N -0.970 118.800 119.800 -0.050 0.000 2.050 91 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 91 Q C 2.083 178.039 176.000 -0.072 0.000 0.980 91 Q CA 1.760 57.527 55.803 -0.060 0.000 0.840 91 Q CB -0.598 28.103 28.738 -0.061 0.000 0.898 91 Q HN 0.908 nan 8.270 nan 0.000 0.424 92 H N 0.705 119.659 119.070 -0.193 0.000 2.423 92 H HA 0.026 4.583 4.556 0.002 0.000 0.297 92 H C 1.887 177.212 175.328 -0.006 0.000 1.075 92 H CA 0.906 56.861 56.048 -0.156 0.000 1.342 92 H CB 0.398 30.008 29.762 -0.253 0.000 1.395 92 H HN 0.123 nan 8.280 nan 0.000 0.530 93 R N 0.587 121.013 120.500 -0.124 0.000 2.159 93 R HA -0.088 4.252 4.340 -0.001 0.000 0.237 93 R C 2.113 178.341 176.300 -0.120 0.000 1.131 93 R CA 1.094 57.115 56.100 -0.131 0.000 0.982 93 R CB 0.078 30.238 30.300 -0.233 0.000 0.868 93 R HN 0.265 nan 8.270 nan 0.000 0.453 94 K N 0.132 120.467 120.400 -0.109 0.000 2.486 94 K HA 0.063 4.383 4.320 -0.001 0.000 0.194 94 K C 0.233 176.797 176.600 -0.059 0.000 1.033 94 K CA 0.349 56.588 56.287 -0.080 0.000 1.004 94 K CB 0.193 32.653 32.500 -0.067 0.000 0.798 94 K HN 0.102 nan 8.250 nan 0.000 0.495 95 L N 0.467 121.642 121.223 -0.081 0.000 2.375 95 L HA 0.203 4.543 4.340 -0.001 0.000 0.268 95 L C 1.273 178.154 176.870 0.019 0.000 1.058 95 L CA -0.597 54.199 54.840 -0.073 0.000 0.803 95 L CB 1.041 42.988 42.059 -0.187 0.000 1.212 95 L HN -0.117 nan 8.230 nan 0.000 0.451 96 K N 1.247 121.646 120.400 -0.001 0.000 2.152 96 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 96 K C 1.189 177.731 176.600 -0.098 0.000 1.048 96 K CA 1.635 57.921 56.287 -0.003 0.000 0.933 96 K CB -0.081 32.408 32.500 -0.017 0.000 0.721 96 K HN 0.720 nan 8.250 nan 0.000 0.447 97 A N 2.196 124.949 122.820 -0.112 0.000 2.532 97 A HA 0.041 4.360 4.320 -0.001 0.000 0.273 97 A C -0.199 177.286 177.584 -0.165 0.000 1.342 97 A CA -0.435 51.523 52.037 -0.132 0.000 0.929 97 A CB -0.987 18.003 19.000 -0.017 0.000 1.051 97 A HN 0.434 nan 8.150 nan 0.000 0.521 98 H N -1.666 117.321 119.070 -0.137 0.000 2.929 98 H HA 0.506 5.061 4.556 -0.001 0.000 0.358 98 H C 0.514 175.915 175.328 0.121 0.000 1.111 98 H CA -0.237 55.772 56.048 -0.066 0.000 1.409 98 H CB 0.415 30.181 29.762 0.005 0.000 1.373 98 H HN 0.266 nan 8.280 nan 0.000 0.610 99 A N 2.020 125.052 122.820 0.353 0.000 2.280 99 A HA 0.097 4.417 4.320 -0.001 0.000 0.268 99 A C 0.911 178.532 177.584 0.062 0.000 1.111 99 A CA -0.057 51.977 52.037 -0.005 0.000 0.814 99 A CB 0.188 18.936 19.000 -0.420 0.000 1.093 99 A HN 0.957 nan 8.150 nan 0.000 0.498 100 D N -0.934 119.422 120.400 -0.075 0.000 2.271 100 D HA 0.103 4.742 4.640 -0.001 0.000 0.206 100 D C 0.151 176.421 176.300 -0.049 0.000 0.967 100 D CA 1.111 55.107 54.000 -0.006 0.000 0.867 100 D CB 0.480 41.257 40.800 -0.038 0.000 0.960 100 D HN 0.556 nan 8.370 nan 0.000 0.509 101 E N -1.085 118.981 120.200 -0.223 0.000 2.412 101 E HA 0.345 4.695 4.350 -0.001 0.000 0.279 101 E C -1.984 174.317 176.600 -0.498 0.000 0.984 101 E CA -0.673 55.615 56.400 -0.186 0.000 0.788 101 E CB 1.417 31.043 29.700 -0.123 0.000 1.277 101 E HN -0.151 nan 8.360 nan 0.000 0.455 102 Y N 0.668 120.805 120.300 -0.271 0.000 2.386 102 Y HA 0.616 5.165 4.550 -0.002 0.000 0.334 102 Y C -0.911 174.766 175.900 -0.371 0.000 1.002 102 Y CA -0.969 56.773 58.100 -0.595 0.000 1.068 102 Y CB 2.200 39.891 38.460 -1.280 0.000 1.203 102 Y HN 0.214 nan 8.280 nan 0.000 0.443 103 V N 3.183 123.060 119.914 -0.063 0.000 2.531 103 V HA 0.702 4.822 4.120 -0.001 0.000 0.301 103 V C -0.030 176.276 176.094 0.354 0.000 1.034 103 V CA -1.054 61.329 62.300 0.137 0.000 0.865 103 V CB 1.534 33.388 31.823 0.052 0.000 0.995 103 V HN 0.907 nan 8.190 nan 0.000 0.424 104 A N 5.125 128.188 122.820 0.404 0.000 2.462 104 A HA 0.436 4.755 4.320 -0.001 0.000 0.243 104 A C 0.272 177.954 177.584 0.163 0.000 1.076 104 A CA -0.129 52.096 52.037 0.314 0.000 0.773 104 A CB 0.150 19.250 19.000 0.167 0.000 1.010 104 A HN 0.803 nan 8.150 nan 0.000 0.493 105 K N 2.631 123.097 120.400 0.111 0.000 2.205 105 K HA 0.363 4.682 4.320 -0.001 0.000 0.279 105 K C -2.301 174.315 176.600 0.027 0.000 1.027 105 K CA -1.370 54.950 56.287 0.055 0.000 0.932 105 K CB 0.610 33.131 32.500 0.035 0.000 1.032 105 K HN 0.578 nan 8.250 nan 0.000 0.466 106 P HA 0.053 nan 4.420 nan 0.000 0.276 106 P C -0.485 176.837 177.300 0.037 0.000 1.230 106 P CA -0.376 62.739 63.100 0.025 0.000 0.776 106 P CB 0.669 32.379 31.700 0.017 0.000 0.888 107 V N 3.641 123.576 119.914 0.036 0.000 2.508 107 V HA 0.019 4.138 4.120 -0.001 0.000 0.281 107 V C 0.962 177.078 176.094 0.036 0.000 1.041 107 V CA -0.055 62.270 62.300 0.042 0.000 1.016 107 V CB 0.531 32.373 31.823 0.032 0.000 0.984 107 V HN 0.601 nan 8.190 nan 0.000 0.478 108 D N 4.232 124.658 120.400 0.043 0.000 2.352 108 D HA 0.259 4.899 4.640 -0.001 0.000 0.245 108 D C 0.960 177.283 176.300 0.040 0.000 1.224 108 D CA 0.289 54.313 54.000 0.040 0.000 0.879 108 D CB 1.721 42.548 40.800 0.045 0.000 1.057 108 D HN 0.608 nan 8.370 nan 0.000 0.491 109 A N 4.497 127.338 122.820 0.035 0.000 1.902 109 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 109 A C 1.723 179.336 177.584 0.049 0.000 1.181 109 A CA 1.247 53.306 52.037 0.036 0.000 0.623 109 A CB -0.075 18.944 19.000 0.032 0.000 0.818 109 A HN 0.542 nan 8.150 nan 0.000 0.443 110 D N -0.868 119.562 120.400 0.050 0.000 2.144 110 D HA -0.170 4.469 4.640 -0.001 0.000 0.199 110 D C 2.047 178.393 176.300 0.076 0.000 0.984 110 D CA 1.447 55.485 54.000 0.063 0.000 0.834 110 D CB -0.386 40.443 40.800 0.048 0.000 0.955 110 D HN 0.723 nan 8.370 nan 0.000 0.465 111 Q N 0.131 119.969 119.800 0.063 0.000 2.084 111 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 111 Q C 2.222 178.259 176.000 0.062 0.000 0.978 111 Q CA 0.844 56.687 55.803 0.066 0.000 0.844 111 Q CB -0.171 28.602 28.738 0.059 0.000 0.898 111 Q HN 0.198 nan 8.270 nan 0.000 0.426 112 L N 0.383 121.634 121.223 0.047 0.000 2.012 112 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 112 L C 2.243 179.131 176.870 0.030 0.000 1.073 112 L CA 1.501 56.352 54.840 0.019 0.000 0.748 112 L CB -0.674 41.386 42.059 0.003 0.000 0.891 112 L HN 0.101 nan 8.230 nan 0.000 0.431 113 V N -0.257 119.710 119.914 0.088 0.000 2.287 113 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 113 V C 2.645 178.912 176.094 0.289 0.000 1.053 113 V CA 1.950 64.366 62.300 0.193 0.000 1.027 113 V CB -0.707 31.258 31.823 0.236 0.000 0.646 113 V HN 0.556 nan 8.190 nan 0.000 0.447 114 E N 0.215 120.562 120.200 0.245 0.000 2.118 114 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 114 E C 2.305 178.982 176.600 0.128 0.000 0.992 114 E CA 1.258 57.828 56.400 0.283 0.000 0.804 114 E CB -0.099 29.715 29.700 0.190 0.000 0.741 114 E HN 0.335 nan 8.360 nan 0.000 0.458 115 R N 0.060 120.588 120.500 0.048 0.000 2.090 115 R HA 0.095 4.435 4.340 -0.001 0.000 0.228 115 R C 2.225 178.466 176.300 -0.098 0.000 1.110 115 R CA 1.166 57.252 56.100 -0.024 0.000 0.973 115 R CB -1.320 28.963 30.300 -0.028 0.000 0.869 115 R HN 0.291 nan 8.270 nan 0.000 0.440 116 A N 0.737 123.482 122.820 -0.126 0.000 1.883 116 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 116 A C 2.429 179.858 177.584 -0.258 0.000 1.186 116 A CA 1.936 53.829 52.037 -0.239 0.000 0.624 116 A CB -1.212 17.531 19.000 -0.428 0.000 0.822 116 A HN 0.402 nan 8.150 nan 0.000 0.444 117 G N -0.734 107.827 108.800 -0.398 0.000 2.432 117 G HA2 0.031 3.991 3.960 -0.001 0.000 0.219 117 G HA3 0.031 3.991 3.960 -0.001 0.000 0.219 117 G C 1.687 176.185 174.900 -0.671 0.000 1.135 117 G CA 1.372 45.777 45.100 -1.158 0.000 0.767 117 G HN 0.816 nan 8.290 nan 0.000 0.550 118 A N 0.353 122.967 122.820 -0.343 0.000 1.933 118 A HA 0.135 4.454 4.320 -0.001 0.000 0.218 118 A C 2.392 179.900 177.584 -0.126 0.000 1.175 118 A CA 1.147 53.091 52.037 -0.155 0.000 0.628 118 A CB -0.283 18.680 19.000 -0.062 0.000 0.814 118 A HN 0.370 nan 8.150 nan 0.000 0.444 119 L N -0.964 120.178 121.223 -0.134 0.000 2.162 119 L HA 0.059 4.398 4.340 -0.001 0.000 0.205 119 L C 2.116 178.936 176.870 -0.084 0.000 1.086 119 L CA 1.387 56.169 54.840 -0.096 0.000 0.778 119 L CB -0.148 41.850 42.059 -0.101 0.000 0.928 119 L HN 0.661 nan 8.230 nan 0.000 0.446 120 I N -4.054 116.458 120.570 -0.097 0.000 4.240 120 I HA 0.522 4.692 4.170 -0.001 0.000 0.331 120 I C 0.595 176.693 176.117 -0.033 0.000 1.381 120 I CA -0.186 61.088 61.300 -0.043 0.000 1.136 120 I CB 0.521 38.513 38.000 -0.013 0.000 1.137 120 I HN 0.077 nan 8.210 nan 0.000 0.411 121 G N 1.676 110.408 108.800 -0.114 0.000 2.721 121 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.686 121 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.686 121 G C -0.773 174.050 174.900 -0.129 0.000 1.236 121 G CA -0.767 44.265 45.100 -0.114 0.000 0.786 121 G HN 0.177 nan 8.290 nan 0.000 0.616 122 F N 1.859 121.830 119.950 0.036 0.000 2.410 122 F HA 0.503 5.029 4.527 -0.002 0.000 0.334 122 F C -1.005 174.680 175.800 -0.192 0.000 1.134 122 F CA -1.506 56.436 58.000 -0.097 0.000 1.227 122 F CB 0.576 39.523 39.000 -0.088 0.000 1.194 122 F HN 0.324 nan 8.300 nan 0.000 0.571 123 P HA 0.350 nan 4.420 nan 0.000 0.269 123 P C -0.493 176.762 177.300 -0.076 0.000 1.209 123 P CA 0.167 63.162 63.100 -0.175 0.000 0.776 123 P CB 0.448 31.952 31.700 -0.328 0.000 0.876 124 E N 0.000 120.172 120.200 -0.047 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 124 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 124 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440