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 3ne1_1_C DATA FIRST_RESID 2 DATA SEQUENCE GIVGVGIDLV SIPDFAEQVD QPGTVFAETF TPGERRDASD KSSSAARHLA DATA SEQUENCE ARWAAKEAVI KAWSGSRFAQ RPVLPEDIHR DIEVVTDMWG RPRVRLTGAI DATA SEQUENCE AEYLADVTIH VSLTHEGDTA AAVAILEAP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.879 174.900 -0.035 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 3 I N 0.648 121.205 120.570 -0.022 0.000 2.826 3 I HA 0.065 4.235 4.170 0.000 0.000 0.295 3 I C 1.712 177.803 176.117 -0.043 0.000 1.213 3 I CA 0.165 61.452 61.300 -0.022 0.000 1.436 3 I CB 0.724 38.718 38.000 -0.010 0.000 1.348 3 I HN 0.508 nan 8.210 nan 0.000 0.570 4 V N 4.296 124.170 119.914 -0.068 0.000 2.922 4 V HA 0.446 4.566 4.120 0.000 0.000 0.242 4 V C 1.081 177.149 176.094 -0.044 0.000 1.094 4 V CA 1.251 63.499 62.300 -0.086 0.000 1.106 4 V CB -0.011 31.696 31.823 -0.193 0.000 0.799 4 V HN 1.028 nan 8.190 nan 0.000 0.474 5 G N -0.820 107.963 108.800 -0.028 0.000 2.632 5 G HA2 0.579 4.539 3.960 0.000 0.000 0.292 5 G HA3 0.579 4.539 3.960 0.000 0.000 0.292 5 G C -1.958 172.944 174.900 0.002 0.000 1.465 5 G CA -0.292 44.800 45.100 -0.013 0.000 0.824 5 G HN -0.060 nan 8.290 nan 0.000 0.509 6 V N -0.766 119.150 119.914 0.003 0.000 3.040 6 V HA 1.009 5.129 4.120 0.000 0.000 0.312 6 V C 0.452 176.552 176.094 0.011 0.000 1.115 6 V CA -0.164 62.142 62.300 0.010 0.000 0.998 6 V CB 2.150 33.976 31.823 0.006 0.000 1.042 6 V HN 1.582 nan 8.190 nan 0.000 0.433 7 G N 0.348 109.157 108.800 0.014 0.000 2.766 7 G HA2 0.655 4.615 3.960 0.000 0.000 0.297 7 G HA3 0.655 4.615 3.960 0.000 0.000 0.297 7 G C -1.996 172.910 174.900 0.010 0.000 1.431 7 G CA -0.415 44.692 45.100 0.011 0.000 1.042 7 G HN 0.765 nan 8.290 nan 0.000 0.542 8 I N 0.616 121.191 120.570 0.009 0.000 2.865 8 I HA 0.889 5.059 4.170 0.000 0.000 0.302 8 I C -1.783 174.343 176.117 0.015 0.000 1.140 8 I CA -0.852 60.455 61.300 0.012 0.000 1.021 8 I CB 2.182 40.190 38.000 0.014 0.000 1.233 8 I HN 0.896 nan 8.210 nan 0.000 0.427 9 D N 3.628 124.040 120.400 0.020 0.000 2.937 9 D HA 0.580 5.220 4.640 0.000 0.000 0.215 9 D C -1.943 174.388 176.300 0.052 0.000 1.274 9 D CA -0.273 53.748 54.000 0.035 0.000 0.869 9 D CB 1.731 42.540 40.800 0.016 0.000 1.675 9 D HN 0.509 nan 8.370 nan 0.000 0.538 10 L N 2.914 124.180 121.223 0.071 0.000 2.317 10 L HA 0.737 5.077 4.340 0.000 0.000 0.281 10 L C -0.799 176.146 176.870 0.125 0.000 1.024 10 L CA -0.808 54.082 54.840 0.083 0.000 0.810 10 L CB 1.933 44.033 42.059 0.068 0.000 1.240 10 L HN 0.337 nan 8.230 nan 0.000 0.427 11 V N 1.313 121.301 119.914 0.123 0.000 2.709 11 V HA 0.415 4.535 4.120 0.000 0.000 0.308 11 V C -0.222 175.941 176.094 0.115 0.000 1.062 11 V CA -0.806 61.596 62.300 0.169 0.000 0.901 11 V CB 2.094 34.054 31.823 0.228 0.000 1.003 11 V HN 0.723 nan 8.190 nan 0.000 0.425 12 S N 2.909 118.691 115.700 0.136 0.000 2.422 12 S HA 0.204 4.674 4.470 0.000 0.000 0.283 12 S C 1.298 175.954 174.600 0.093 0.000 1.163 12 S CA -0.535 57.724 58.200 0.098 0.000 1.054 12 S CB 0.524 63.784 63.200 0.100 0.000 0.967 12 S HN 0.482 nan 8.310 nan 0.000 0.499 13 I N 7.210 127.800 120.570 0.034 0.000 2.226 13 I HA -0.029 4.141 4.170 0.000 0.000 0.245 13 I C -0.510 175.639 176.117 0.053 0.000 1.100 13 I CA 0.829 62.129 61.300 -0.001 0.000 1.374 13 I CB -2.503 35.467 38.000 -0.050 0.000 1.057 13 I HN 0.602 nan 8.210 nan 0.000 0.413 14 P HA -0.202 nan 4.420 nan 0.000 0.214 14 P C 1.158 178.489 177.300 0.053 0.000 1.169 14 P CA 1.898 65.022 63.100 0.041 0.000 0.908 14 P CB -0.205 31.514 31.700 0.033 0.000 0.791 15 D N -2.139 118.303 120.400 0.071 0.000 2.309 15 D HA -0.149 4.491 4.640 0.000 0.000 0.212 15 D C 1.617 177.961 176.300 0.072 0.000 0.968 15 D CA 0.873 54.916 54.000 0.072 0.000 0.882 15 D CB -0.639 40.214 40.800 0.089 0.000 0.918 15 D HN 0.245 nan 8.370 nan 0.000 0.503 16 F N 1.247 121.149 119.950 -0.080 0.000 2.262 16 F HA 0.220 4.747 4.527 0.000 0.000 0.292 16 F C 2.116 177.761 175.800 -0.257 0.000 1.081 16 F CA 0.689 58.570 58.000 -0.198 0.000 1.355 16 F CB -0.057 38.837 39.000 -0.177 0.000 1.069 16 F HN -0.094 nan 8.300 nan 0.000 0.506 17 A N -0.146 122.751 122.820 0.129 0.000 2.239 17 A HA -0.050 4.271 4.320 0.000 0.000 0.209 17 A C 1.828 179.365 177.584 -0.079 0.000 1.171 17 A CA 1.263 53.301 52.037 0.002 0.000 0.768 17 A CB -0.818 18.206 19.000 0.040 0.000 0.790 17 A HN 0.579 nan 8.150 nan 0.000 0.478 18 E N -1.360 118.795 120.200 -0.076 0.000 2.250 18 E HA -0.041 4.309 4.350 0.000 0.000 0.192 18 E C 1.851 178.386 176.600 -0.109 0.000 0.986 18 E CA 0.622 56.979 56.400 -0.073 0.000 0.849 18 E CB 0.122 29.803 29.700 -0.032 0.000 0.797 18 E HN 0.599 nan 8.360 nan 0.000 0.482 19 Q N 0.207 119.895 119.800 -0.187 0.000 2.189 19 Q HA 0.099 4.439 4.340 0.000 0.000 0.223 19 Q C 1.347 177.189 176.000 -0.264 0.000 0.828 19 Q CA 0.027 55.745 55.803 -0.141 0.000 0.967 19 Q CB 1.284 30.006 28.738 -0.026 0.000 1.139 19 Q HN 0.179 nan 8.270 nan 0.000 0.497 20 V N 0.296 119.910 119.914 -0.500 0.000 2.492 20 V HA -0.035 4.085 4.120 0.000 0.000 0.241 20 V C 1.232 177.154 176.094 -0.287 0.000 1.041 20 V CA 1.662 63.526 62.300 -0.727 0.000 1.057 20 V CB 0.396 31.555 31.823 -1.108 0.000 0.711 20 V HN 0.151 nan 8.190 nan 0.000 0.468 21 D N -0.030 120.254 120.400 -0.193 0.000 2.352 21 D HA 0.048 4.688 4.640 0.000 0.000 0.232 21 D C 0.620 176.887 176.300 -0.055 0.000 1.055 21 D CA 0.131 54.074 54.000 -0.094 0.000 0.891 21 D CB -0.127 40.627 40.800 -0.077 0.000 0.897 21 D HN 0.393 nan 8.370 nan 0.000 0.529 22 Q N 0.772 120.542 119.800 -0.049 0.000 2.327 22 Q HA 0.335 4.675 4.340 0.000 0.000 0.254 22 Q C -2.209 173.788 176.000 -0.005 0.000 0.952 22 Q CA -1.884 53.906 55.803 -0.022 0.000 0.884 22 Q CB 0.746 29.473 28.738 -0.017 0.000 1.224 22 Q HN 0.105 nan 8.270 nan 0.000 0.422 23 P HA 0.207 nan 4.420 nan 0.000 0.275 23 P C 0.362 177.653 177.300 -0.014 0.000 1.228 23 P CA 0.264 63.359 63.100 -0.009 0.000 0.786 23 P CB 0.852 32.546 31.700 -0.010 0.000 0.927 24 G N 1.045 109.833 108.800 -0.020 0.000 2.212 24 G HA2 -0.259 3.701 3.960 0.000 0.000 0.266 24 G HA3 -0.259 3.701 3.960 0.000 0.000 0.266 24 G C 0.411 175.275 174.900 -0.059 0.000 0.978 24 G CA 0.599 45.679 45.100 -0.033 0.000 0.632 24 G HN 0.816 nan 8.290 nan 0.000 0.537 25 T N -1.214 113.301 114.554 -0.065 0.000 2.903 25 T HA 0.399 4.749 4.350 0.000 0.000 0.314 25 T C 1.857 176.419 174.700 -0.230 0.000 1.078 25 T CA 0.504 62.518 62.100 -0.143 0.000 1.114 25 T CB 1.753 70.604 68.868 -0.028 0.000 0.987 25 T HN 1.442 nan 8.240 nan 0.000 0.548 26 V N -1.198 118.450 119.914 -0.443 0.000 3.461 26 V HA 0.087 4.207 4.120 0.000 0.000 0.267 26 V C 1.795 177.596 176.094 -0.489 0.000 1.186 26 V CA 0.502 62.548 62.300 -0.422 0.000 1.154 26 V CB -1.590 29.949 31.823 -0.474 0.000 0.802 26 V HN 0.753 nan 8.190 nan 0.000 0.474 27 F N 2.416 122.176 119.950 -0.317 0.000 2.120 27 F HA -0.030 4.497 4.527 0.000 0.000 0.300 27 F C 2.733 178.431 175.800 -0.169 0.000 1.095 27 F CA 1.689 59.492 58.000 -0.329 0.000 1.249 27 F CB -1.394 37.405 39.000 -0.336 0.000 0.995 27 F HN 0.294 nan 8.300 nan 0.000 0.480 28 A N -0.333 122.502 122.820 0.024 0.000 1.972 28 A HA -0.140 4.180 4.320 0.000 0.000 0.219 28 A C 2.005 179.585 177.584 -0.005 0.000 1.169 28 A CA 1.476 53.529 52.037 0.026 0.000 0.635 28 A CB -0.492 18.513 19.000 0.008 0.000 0.810 28 A HN 0.251 nan 8.150 nan 0.000 0.446 29 E N -1.187 118.981 120.200 -0.053 0.000 2.511 29 E HA -0.027 4.324 4.350 0.000 0.000 0.196 29 E C 1.349 177.917 176.600 -0.053 0.000 1.066 29 E CA 1.209 57.581 56.400 -0.047 0.000 0.871 29 E CB 0.029 29.693 29.700 -0.059 0.000 0.863 29 E HN 0.579 nan 8.360 nan 0.000 0.520 30 T N -1.424 113.067 114.554 -0.105 0.000 3.028 30 T HA 0.173 4.523 4.350 0.000 0.000 0.262 30 T C -0.361 174.198 174.700 -0.235 0.000 0.916 30 T CA -0.207 61.780 62.100 -0.189 0.000 0.873 30 T CB 0.168 68.865 68.868 -0.285 0.000 1.232 30 T HN -0.135 nan 8.240 nan 0.000 0.529 31 F N 1.267 121.286 119.950 0.115 0.000 2.618 31 F HA 0.701 5.228 4.527 0.000 0.000 0.332 31 F C 0.612 176.442 175.800 0.051 0.000 1.061 31 F CA -1.133 56.922 58.000 0.092 0.000 0.974 31 F CB 1.197 40.249 39.000 0.086 0.000 1.310 31 F HN -0.263 nan 8.300 nan 0.000 0.491 32 T N 2.079 116.804 114.554 0.285 0.000 2.907 32 T HA 0.272 4.622 4.350 0.000 0.000 0.284 32 T C -1.883 172.877 174.700 0.101 0.000 1.004 32 T CA -1.356 60.830 62.100 0.143 0.000 1.063 32 T CB 1.736 70.674 68.868 0.117 0.000 0.992 32 T HN 0.227 nan 8.240 nan 0.000 0.483 33 P HA 0.013 nan 4.420 nan 0.000 0.218 33 P C 1.516 178.826 177.300 0.017 0.000 1.149 33 P CA 0.585 63.707 63.100 0.036 0.000 0.817 33 P CB 0.053 31.767 31.700 0.024 0.000 0.785 34 G N -0.081 108.728 108.800 0.015 0.000 2.402 34 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 34 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 34 G C 1.492 176.383 174.900 -0.016 0.000 1.162 34 G CA 0.489 45.588 45.100 -0.002 0.000 0.777 34 G HN 0.248 nan 8.290 nan 0.000 0.539 35 E N 0.210 120.407 120.200 -0.005 0.000 2.070 35 E HA -0.166 4.185 4.350 0.000 0.000 0.197 35 E C 2.780 179.329 176.600 -0.086 0.000 1.004 35 E CA 1.055 57.426 56.400 -0.048 0.000 0.805 35 E CB -0.061 29.626 29.700 -0.021 0.000 0.744 35 E HN 0.367 nan 8.360 nan 0.000 0.451 36 R N -0.008 120.465 120.500 -0.044 0.000 2.161 36 R HA 0.051 4.391 4.340 0.000 0.000 0.213 36 R C 2.413 178.667 176.300 -0.077 0.000 1.055 36 R CA 0.366 56.420 56.100 -0.076 0.000 0.996 36 R CB -0.087 30.199 30.300 -0.022 0.000 0.901 36 R HN -0.007 nan 8.270 nan 0.000 0.456 37 R N 1.193 121.664 120.500 -0.049 0.000 2.075 37 R HA -0.117 4.223 4.340 0.000 0.000 0.232 37 R C 0.677 176.944 176.300 -0.054 0.000 1.126 37 R CA 1.675 57.747 56.100 -0.047 0.000 0.963 37 R CB -0.044 30.238 30.300 -0.031 0.000 0.858 37 R HN 0.170 nan 8.270 nan 0.000 0.435 38 D N 0.125 120.490 120.400 -0.058 0.000 2.312 38 D HA -0.064 4.576 4.640 0.000 0.000 0.211 38 D C 1.162 177.420 176.300 -0.070 0.000 0.964 38 D CA 0.926 54.888 54.000 -0.063 0.000 0.877 38 D CB 0.081 40.840 40.800 -0.069 0.000 0.924 38 D HN 0.286 nan 8.370 nan 0.000 0.515 39 A N 0.101 122.874 122.820 -0.078 0.000 2.278 39 A HA 0.099 4.419 4.320 0.000 0.000 0.212 39 A C 2.109 179.664 177.584 -0.048 0.000 1.213 39 A CA 0.147 52.149 52.037 -0.059 0.000 0.840 39 A CB -0.011 18.965 19.000 -0.040 0.000 0.866 39 A HN -0.011 nan 8.150 nan 0.000 0.489 40 S N -0.050 115.611 115.700 -0.064 0.000 2.414 40 S HA -0.065 4.405 4.470 0.000 0.000 0.227 40 S C 0.719 175.293 174.600 -0.042 0.000 1.022 40 S CA 0.494 58.658 58.200 -0.060 0.000 0.958 40 S CB -0.204 62.959 63.200 -0.062 0.000 0.797 40 S HN 0.688 nan 8.310 nan 0.000 0.493 41 D N 2.143 122.518 120.400 -0.042 0.000 2.398 41 D HA 0.073 4.713 4.640 0.000 0.000 0.250 41 D C 1.195 177.474 176.300 -0.035 0.000 1.287 41 D CA -0.086 53.892 54.000 -0.037 0.000 0.992 41 D CB 0.354 41.131 40.800 -0.039 0.000 1.071 41 D HN 0.322 nan 8.370 nan 0.000 0.514 42 K N 0.650 121.035 120.400 -0.024 0.000 2.318 42 K HA -0.257 4.063 4.320 0.000 0.000 0.204 42 K C 0.920 177.503 176.600 -0.029 0.000 1.044 42 K CA 1.826 58.102 56.287 -0.019 0.000 0.932 42 K CB -0.245 32.249 32.500 -0.008 0.000 0.734 42 K HN 0.280 nan 8.250 nan 0.000 0.473 43 S N -0.287 115.395 115.700 -0.031 0.000 2.593 43 S HA 0.112 4.582 4.470 0.000 0.000 0.236 43 S C 0.396 174.972 174.600 -0.041 0.000 0.991 43 S CA -0.406 57.776 58.200 -0.030 0.000 0.963 43 S CB 0.233 63.421 63.200 -0.020 0.000 0.865 43 S HN 0.395 nan 8.310 nan 0.000 0.488 44 S N 0.770 116.438 115.700 -0.054 0.000 2.645 44 S HA 0.501 4.971 4.470 0.000 0.000 0.266 44 S C 1.120 175.664 174.600 -0.094 0.000 1.258 44 S CA -0.076 58.082 58.200 -0.069 0.000 0.990 44 S CB 1.267 64.424 63.200 -0.072 0.000 0.967 44 S HN 0.125 nan 8.310 nan 0.000 0.556 45 S N 1.071 116.693 115.700 -0.129 0.000 2.353 45 S HA -0.146 4.324 4.470 0.000 0.000 0.222 45 S C 2.233 176.695 174.600 -0.230 0.000 1.035 45 S CA 1.580 59.642 58.200 -0.229 0.000 1.025 45 S CB -1.402 61.583 63.200 -0.358 0.000 0.902 45 S HN 0.998 nan 8.310 nan 0.000 0.440 46 A N 1.343 124.045 122.820 -0.196 0.000 1.915 46 A HA -0.094 4.226 4.320 0.000 0.000 0.220 46 A C 2.416 179.941 177.584 -0.097 0.000 1.198 46 A CA 2.476 54.432 52.037 -0.134 0.000 0.647 46 A CB -1.448 17.485 19.000 -0.112 0.000 0.825 46 A HN 0.762 nan 8.150 nan 0.000 0.456 47 A N -1.006 121.756 122.820 -0.098 0.000 1.854 47 A HA -0.048 4.272 4.320 0.000 0.000 0.214 47 A C 2.117 179.590 177.584 -0.185 0.000 1.192 47 A CA 1.216 53.192 52.037 -0.102 0.000 0.611 47 A CB -0.525 18.441 19.000 -0.057 0.000 0.832 47 A HN 0.534 nan 8.150 nan 0.000 0.442 48 R N -0.905 119.480 120.500 -0.191 0.000 2.248 48 R HA -0.303 4.037 4.340 0.000 0.000 0.236 48 R C 1.988 178.121 176.300 -0.277 0.000 1.111 48 R CA 2.352 58.267 56.100 -0.309 0.000 0.894 48 R CB -1.126 28.930 30.300 -0.407 0.000 0.905 48 R HN 0.674 nan 8.270 nan 0.000 0.426 49 H N -0.501 118.388 119.070 -0.302 0.000 2.466 49 H HA -0.105 4.451 4.556 0.000 0.000 0.297 49 H C 1.673 176.911 175.328 -0.149 0.000 1.113 49 H CA 1.239 57.193 56.048 -0.157 0.000 1.273 49 H CB 0.016 29.710 29.762 -0.113 0.000 1.371 49 H HN 0.111 nan 8.280 nan 0.000 0.528 50 L N -0.944 120.192 121.223 -0.145 0.000 2.470 50 L HA 0.290 4.630 4.340 0.000 0.000 0.219 50 L C 2.194 178.868 176.870 -0.327 0.000 1.071 50 L CA 1.058 55.761 54.840 -0.227 0.000 0.850 50 L CB -0.801 41.080 42.059 -0.296 0.000 1.040 50 L HN 0.261 nan 8.230 nan 0.000 0.475 51 A N 0.148 122.609 122.820 -0.599 0.000 1.902 51 A HA -0.118 4.202 4.320 0.000 0.000 0.217 51 A C 2.383 179.883 177.584 -0.139 0.000 1.181 51 A CA 1.644 53.215 52.037 -0.777 0.000 0.623 51 A CB -0.533 18.044 19.000 -0.705 0.000 0.818 51 A HN 0.382 nan 8.150 nan 0.000 0.443 52 A N -0.521 122.253 122.820 -0.076 0.000 2.019 52 A HA -0.126 4.194 4.320 0.000 0.000 0.219 52 A C 2.215 179.849 177.584 0.083 0.000 1.164 52 A CA 1.476 53.526 52.037 0.022 0.000 0.644 52 A CB -0.385 18.633 19.000 0.030 0.000 0.805 52 A HN 0.556 nan 8.150 nan 0.000 0.449 53 R N -1.860 118.714 120.500 0.123 0.000 2.093 53 R HA -0.073 4.267 4.340 0.000 0.000 0.224 53 R C 2.117 178.658 176.300 0.402 0.000 1.101 53 R CA 1.077 57.320 56.100 0.239 0.000 0.979 53 R CB -0.289 30.169 30.300 0.263 0.000 0.877 53 R HN 0.853 nan 8.270 nan 0.000 0.441 54 W N 1.202 122.672 121.300 0.284 0.000 2.407 54 W HA -0.122 4.538 4.660 0.000 0.000 0.305 54 W C 1.840 178.511 176.519 0.253 0.000 1.196 54 W CA 1.322 58.918 57.345 0.418 0.000 1.311 54 W CB -0.070 29.721 29.460 0.551 0.000 1.135 54 W HN 0.125 nan 8.180 nan 0.000 0.514 55 A N 1.230 124.136 122.820 0.144 0.000 1.908 55 A HA -0.161 4.159 4.320 0.000 0.000 0.218 55 A C 2.132 179.695 177.584 -0.034 0.000 1.181 55 A CA 2.728 54.774 52.037 0.014 0.000 0.627 55 A CB -1.403 17.637 19.000 0.066 0.000 0.818 55 A HN 0.358 nan 8.150 nan 0.000 0.445 56 A N -0.046 122.785 122.820 0.018 0.000 1.915 56 A HA -0.310 4.010 4.320 0.000 0.000 0.220 56 A C 2.110 179.668 177.584 -0.042 0.000 1.198 56 A CA 2.368 54.408 52.037 0.006 0.000 0.647 56 A CB -0.581 18.448 19.000 0.048 0.000 0.825 56 A HN 0.596 nan 8.150 nan 0.000 0.456 57 K N -0.710 119.641 120.400 -0.082 0.000 2.002 57 K HA -0.132 4.188 4.320 0.000 0.000 0.209 57 K C 2.106 178.560 176.600 -0.243 0.000 1.048 57 K CA 1.412 57.602 56.287 -0.163 0.000 0.930 57 K CB -0.214 32.175 32.500 -0.184 0.000 0.714 57 K HN 0.477 nan 8.250 nan 0.000 0.438 58 E N 0.778 120.755 120.200 -0.372 0.000 2.049 58 E HA -0.249 4.101 4.350 0.000 0.000 0.198 58 E C 2.156 178.688 176.600 -0.113 0.000 1.007 58 E CA 1.514 57.754 56.400 -0.266 0.000 0.809 58 E CB -0.444 29.077 29.700 -0.297 0.000 0.749 58 E HN 0.353 nan 8.360 nan 0.000 0.450 59 A N 1.226 123.999 122.820 -0.078 0.000 1.917 59 A HA -0.194 4.126 4.320 0.000 0.000 0.219 59 A C 2.663 180.240 177.584 -0.013 0.000 1.182 59 A CA 1.994 54.015 52.037 -0.028 0.000 0.633 59 A CB -0.787 18.204 19.000 -0.014 0.000 0.819 59 A HN 0.158 nan 8.150 nan 0.000 0.448 60 V N -0.489 119.410 119.914 -0.026 0.000 2.453 60 V HA -0.228 3.892 4.120 0.000 0.000 0.247 60 V C 2.610 178.716 176.094 0.020 0.000 1.048 60 V CA 1.773 64.070 62.300 -0.005 0.000 1.049 60 V CB -0.787 31.017 31.823 -0.032 0.000 0.672 60 V HN 0.517 nan 8.190 nan 0.000 0.457 61 I N -0.054 120.492 120.570 -0.040 0.000 2.179 61 I HA -0.241 3.929 4.170 0.000 0.000 0.242 61 I C 2.421 178.611 176.117 0.122 0.000 1.088 61 I CA 1.540 62.843 61.300 0.005 0.000 1.357 61 I CB -1.271 36.660 38.000 -0.115 0.000 1.051 61 I HN 0.464 nan 8.210 nan 0.000 0.409 62 K N 0.792 121.222 120.400 0.050 0.000 2.211 62 K HA -0.025 4.295 4.320 0.000 0.000 0.203 62 K C 2.299 178.925 176.600 0.044 0.000 1.050 62 K CA 1.294 57.605 56.287 0.040 0.000 0.945 62 K CB -0.378 32.130 32.500 0.014 0.000 0.732 62 K HN 0.510 nan 8.250 nan 0.000 0.451 63 A N 0.644 123.504 122.820 0.067 0.000 1.929 63 A HA -0.156 4.164 4.320 0.000 0.000 0.216 63 A C 1.921 179.550 177.584 0.076 0.000 1.176 63 A CA 1.012 53.082 52.037 0.055 0.000 0.628 63 A CB -0.620 18.413 19.000 0.056 0.000 0.816 63 A HN 0.636 nan 8.150 nan 0.000 0.444 64 W N 0.182 121.473 121.300 -0.016 0.000 2.480 64 W HA -0.008 4.652 4.660 0.000 0.000 0.299 64 W C 2.379 178.899 176.519 0.002 0.000 1.187 64 W CA 1.293 58.643 57.345 0.008 0.000 1.347 64 W CB -0.474 28.997 29.460 0.018 0.000 1.121 64 W HN 0.199 nan 8.180 nan 0.000 0.533 65 S N 0.312 115.880 115.700 -0.220 0.000 2.365 65 S HA -0.167 4.303 4.470 0.000 0.000 0.225 65 S C 1.849 176.250 174.600 -0.331 0.000 1.039 65 S CA 1.806 59.762 58.200 -0.405 0.000 1.033 65 S CB -1.212 61.953 63.200 -0.058 0.000 0.887 65 S HN 0.441 nan 8.310 nan 0.000 0.447 66 G N 0.856 109.552 108.800 -0.173 0.000 3.094 66 G HA2 0.196 4.156 3.960 0.000 0.000 0.208 66 G HA3 0.196 4.156 3.960 0.000 0.000 0.208 66 G C 0.324 175.133 174.900 -0.152 0.000 1.189 66 G CA 0.531 45.550 45.100 -0.135 0.000 0.856 66 G HN 0.621 nan 8.290 nan 0.000 0.510 67 S N -1.199 114.360 115.700 -0.235 0.000 2.766 67 S HA 0.512 4.982 4.470 0.000 0.000 0.307 67 S C 0.854 175.338 174.600 -0.192 0.000 1.121 67 S CA -1.004 57.093 58.200 -0.171 0.000 0.980 67 S CB 1.440 64.577 63.200 -0.104 0.000 1.159 67 S HN 0.202 nan 8.310 nan 0.000 0.546 68 R N -0.897 119.545 120.500 -0.095 0.000 2.317 68 R HA 0.285 4.625 4.340 0.000 0.000 0.208 68 R C -0.146 176.130 176.300 -0.041 0.000 0.914 68 R CA 0.125 56.177 56.100 -0.079 0.000 1.060 68 R CB -0.331 29.946 30.300 -0.038 0.000 1.015 68 R HN 0.570 nan 8.270 nan 0.000 0.498 69 F N 0.774 120.626 119.950 -0.163 0.000 2.798 69 F HA 0.348 4.875 4.527 0.000 0.000 0.291 69 F C 1.207 176.940 175.800 -0.112 0.000 1.174 69 F CA -0.372 57.575 58.000 -0.087 0.000 1.392 69 F CB 0.625 39.622 39.000 -0.005 0.000 0.966 69 F HN 0.014 nan 8.300 nan 0.000 0.509 70 A N -0.438 122.216 122.820 -0.276 0.000 2.066 70 A HA 0.211 4.531 4.320 0.000 0.000 0.198 70 A C 0.396 177.777 177.584 -0.339 0.000 1.405 70 A CA 0.271 52.003 52.037 -0.509 0.000 0.973 70 A CB -0.065 18.242 19.000 -1.155 0.000 1.026 70 A HN 0.354 nan 8.150 nan 0.000 0.474 71 Q N 1.087 120.712 119.800 -0.290 0.000 2.382 71 Q HA -0.141 4.199 4.340 0.000 0.000 0.345 71 Q C -0.785 175.117 176.000 -0.164 0.000 1.350 71 Q CA 0.362 56.040 55.803 -0.208 0.000 0.892 71 Q CB -1.633 26.992 28.738 -0.187 0.000 1.058 71 Q HN 0.493 nan 8.270 nan 0.000 0.318 72 R N -0.815 119.598 120.500 -0.146 0.000 2.403 72 R HA -0.143 4.197 4.340 0.000 0.000 0.234 72 R C -2.001 174.218 176.300 -0.134 0.000 0.807 72 R CA 0.922 56.946 56.100 -0.126 0.000 0.615 72 R CB -1.601 28.651 30.300 -0.081 0.000 1.559 72 R HN 0.543 nan 8.270 nan 0.000 0.538 73 P HA -0.078 nan 4.420 nan 0.000 0.264 73 P C -0.239 177.036 177.300 -0.040 0.000 1.156 73 P CA 0.366 63.330 63.100 -0.227 0.000 0.756 73 P CB 0.478 31.940 31.700 -0.397 0.000 0.764 74 V N 4.440 124.399 119.914 0.076 0.000 2.612 74 V HA 0.193 4.313 4.120 0.000 0.000 0.301 74 V C 0.245 176.477 176.094 0.232 0.000 1.059 74 V CA -0.770 61.602 62.300 0.119 0.000 0.886 74 V CB 1.921 33.792 31.823 0.080 0.000 1.007 74 V HN 0.389 nan 8.190 nan 0.000 0.426 75 L N 7.447 128.791 121.223 0.203 0.000 2.534 75 L HA 0.228 4.568 4.340 0.000 0.000 0.271 75 L C -1.575 175.371 176.870 0.127 0.000 1.178 75 L CA -1.016 53.936 54.840 0.187 0.000 0.907 75 L CB 0.852 42.986 42.059 0.125 0.000 1.164 75 L HN 0.470 nan 8.230 nan 0.000 0.482 76 P HA 0.140 nan 4.420 nan 0.000 0.272 76 P C -0.499 176.815 177.300 0.023 0.000 1.240 76 P CA -0.447 62.702 63.100 0.082 0.000 0.791 76 P CB 0.938 32.688 31.700 0.083 0.000 0.978 77 E N -0.120 120.087 120.200 0.012 0.000 2.280 77 E HA 0.229 4.579 4.350 0.000 0.000 0.264 77 E C -0.189 176.402 176.600 -0.015 0.000 1.064 77 E CA 0.104 56.509 56.400 0.009 0.000 0.900 77 E CB 0.050 29.759 29.700 0.015 0.000 1.123 77 E HN 0.399 nan 8.360 nan 0.000 0.418 78 D N -0.983 119.419 120.400 0.003 0.000 2.876 78 D HA -0.192 4.448 4.640 0.000 0.000 0.196 78 D C 0.319 176.608 176.300 -0.019 0.000 1.014 78 D CA 0.699 54.695 54.000 -0.006 0.000 1.012 78 D CB -1.833 38.951 40.800 -0.027 0.000 1.080 78 D HN 0.266 nan 8.370 nan 0.000 0.438 79 I N -0.559 119.988 120.570 -0.039 0.000 3.495 79 I HA -0.032 4.138 4.170 0.000 0.000 0.273 79 I C 2.155 178.275 176.117 0.004 0.000 1.313 79 I CA 1.793 63.027 61.300 -0.111 0.000 1.313 79 I CB 0.009 37.897 38.000 -0.187 0.000 1.355 79 I HN 0.587 nan 8.210 nan 0.000 0.623 80 H N -0.684 118.345 119.070 -0.069 0.000 4.836 80 H HA -0.264 4.292 4.556 0.000 0.000 0.067 80 H C 1.924 177.226 175.328 -0.043 0.000 0.594 80 H CA 1.938 57.956 56.048 -0.050 0.000 0.978 80 H CB -1.121 28.656 29.762 0.026 0.000 0.436 80 H HN 0.625 nan 8.280 nan 0.000 0.790 81 R N 1.129 121.679 120.500 0.084 0.000 2.210 81 R HA -0.043 4.297 4.340 0.000 0.000 0.203 81 R C 0.423 176.725 176.300 0.003 0.000 1.010 81 R CA 1.368 57.482 56.100 0.023 0.000 1.008 81 R CB 0.331 30.637 30.300 0.010 0.000 0.923 81 R HN 0.348 nan 8.270 nan 0.000 0.469 82 D N 0.013 120.400 120.400 -0.023 0.000 2.349 82 D HA 0.032 4.672 4.640 0.000 0.000 0.224 82 D C -0.229 176.037 176.300 -0.056 0.000 1.029 82 D CA 0.421 54.391 54.000 -0.050 0.000 0.879 82 D CB 0.350 41.099 40.800 -0.084 0.000 0.906 82 D HN -0.027 nan 8.370 nan 0.000 0.528 83 I N 1.067 121.611 120.570 -0.043 0.000 2.390 83 I HA 0.276 4.446 4.170 0.000 0.000 0.283 83 I C 0.156 176.278 176.117 0.009 0.000 1.016 83 I CA -0.976 60.298 61.300 -0.044 0.000 1.151 83 I CB 1.256 39.206 38.000 -0.082 0.000 1.293 83 I HN -0.179 nan 8.210 nan 0.000 0.458 84 E N 2.846 123.056 120.200 0.017 0.000 2.179 84 E HA 0.529 4.879 4.350 0.000 0.000 0.275 84 E C -0.724 175.914 176.600 0.063 0.000 0.945 84 E CA -0.615 55.819 56.400 0.056 0.000 0.792 84 E CB 2.533 32.264 29.700 0.051 0.000 1.125 84 E HN 0.551 nan 8.360 nan 0.000 0.397 85 V N 3.916 123.893 119.914 0.105 0.000 2.169 85 V HA 0.088 4.208 4.120 0.000 0.000 0.271 85 V C 0.406 176.548 176.094 0.080 0.000 1.372 85 V CA -0.413 61.941 62.300 0.091 0.000 1.348 85 V CB 0.253 32.142 31.823 0.110 0.000 1.379 85 V HN 0.437 nan 8.190 nan 0.000 0.491 86 V N 3.970 123.918 119.914 0.056 0.000 3.139 86 V HA 0.269 4.389 4.120 0.000 0.000 0.307 86 V C 0.968 177.080 176.094 0.030 0.000 1.095 86 V CA 0.799 63.122 62.300 0.040 0.000 1.160 86 V CB 1.912 33.748 31.823 0.022 0.000 1.003 86 V HN 0.969 nan 8.190 nan 0.000 0.489 87 T N 1.134 115.697 114.554 0.015 0.000 2.942 87 T HA 0.592 4.942 4.350 0.000 0.000 0.289 87 T C -1.259 173.419 174.700 -0.037 0.000 1.044 87 T CA -0.888 61.214 62.100 0.003 0.000 1.023 87 T CB 1.756 70.630 68.868 0.011 0.000 1.123 87 T HN 0.595 nan 8.240 nan 0.000 0.512 88 D N 1.598 121.969 120.400 -0.049 0.000 2.441 88 D HA 0.446 5.086 4.640 0.000 0.000 0.287 88 D C 0.663 176.811 176.300 -0.254 0.000 1.198 88 D CA -0.460 53.466 54.000 -0.124 0.000 0.894 88 D CB 0.890 41.672 40.800 -0.028 0.000 1.070 88 D HN 0.592 nan 8.370 nan 0.000 0.499 89 M N -0.787 118.591 119.600 -0.369 0.000 3.670 89 M HA -0.281 4.199 4.480 0.000 0.000 0.125 89 M C 0.684 176.746 176.300 -0.396 0.000 0.697 89 M CA 1.902 56.841 55.300 -0.603 0.000 0.645 89 M CB -1.222 30.630 32.600 -1.247 0.000 1.656 89 M HN 0.467 nan 8.290 nan 0.000 0.248 90 W N 1.638 122.950 121.300 0.021 0.000 3.434 90 W HA 0.564 5.224 4.660 0.000 0.000 0.297 90 W C 1.258 177.790 176.519 0.022 0.000 1.295 90 W CA 0.739 58.096 57.345 0.020 0.000 1.731 90 W CB -1.055 28.414 29.460 0.015 0.000 1.070 90 W HN 0.881 nan 8.180 nan 0.000 0.726 91 G N 1.830 110.683 108.800 0.088 0.000 2.248 91 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 91 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 91 G C -0.228 174.718 174.900 0.077 0.000 1.085 91 G CA -0.657 44.487 45.100 0.072 0.000 0.845 91 G HN 0.174 nan 8.290 nan 0.000 0.494 92 R N 1.168 121.716 120.500 0.080 0.000 2.229 92 R HA 0.520 4.860 4.340 0.000 0.000 0.332 92 R C -1.889 174.443 176.300 0.054 0.000 0.989 92 R CA -1.839 54.311 56.100 0.083 0.000 0.842 92 R CB 1.483 31.857 30.300 0.124 0.000 1.119 92 R HN 0.221 nan 8.270 nan 0.000 0.456 93 P HA 0.094 nan 4.420 nan 0.000 0.269 93 P C -0.939 176.386 177.300 0.042 0.000 1.209 93 P CA -0.229 62.896 63.100 0.041 0.000 0.776 93 P CB 1.098 32.820 31.700 0.037 0.000 0.876 94 R N 1.740 122.261 120.500 0.034 0.000 2.594 94 R HA 0.469 4.809 4.340 0.000 0.000 0.265 94 R C -1.721 174.588 176.300 0.016 0.000 1.070 94 R CA -0.715 55.400 56.100 0.025 0.000 0.909 94 R CB 1.289 31.603 30.300 0.024 0.000 1.243 94 R HN 0.191 nan 8.270 nan 0.000 0.455 95 V N 3.821 123.735 119.914 -0.001 0.000 2.539 95 V HA 0.575 4.695 4.120 0.000 0.000 0.292 95 V C -0.026 176.060 176.094 -0.013 0.000 1.045 95 V CA -0.630 61.666 62.300 -0.005 0.000 0.945 95 V CB 1.497 33.307 31.823 -0.020 0.000 0.993 95 V HN 0.681 nan 8.190 nan 0.000 0.464 96 R N 3.571 124.067 120.500 -0.007 0.000 2.360 96 R HA 0.592 4.932 4.340 0.000 0.000 0.318 96 R C -1.809 174.477 176.300 -0.024 0.000 0.950 96 R CA -0.702 55.391 56.100 -0.012 0.000 0.837 96 R CB 1.041 31.342 30.300 0.001 0.000 1.165 96 R HN 0.507 nan 8.270 nan 0.000 0.458 97 L N 3.542 124.743 121.223 -0.036 0.000 2.309 97 L HA 0.522 4.862 4.340 0.000 0.000 0.282 97 L C 0.173 177.012 176.870 -0.053 0.000 1.036 97 L CA -0.253 54.555 54.840 -0.053 0.000 0.806 97 L CB 1.714 43.733 42.059 -0.066 0.000 1.220 97 L HN 0.802 nan 8.230 nan 0.000 0.429 98 T N -0.805 113.711 114.554 -0.063 0.000 2.906 98 T HA 0.882 5.232 4.350 0.000 0.000 0.295 98 T C 0.114 174.759 174.700 -0.092 0.000 1.061 98 T CA -0.162 61.900 62.100 -0.065 0.000 1.000 98 T CB 1.961 70.801 68.868 -0.046 0.000 1.103 98 T HN 1.183 nan 8.240 nan 0.000 0.486 99 G N 1.121 109.864 108.800 -0.096 0.000 2.542 99 G HA2 0.176 4.136 3.960 0.000 0.000 0.235 99 G HA3 0.176 4.136 3.960 0.000 0.000 0.235 99 G C 1.040 175.821 174.900 -0.198 0.000 1.286 99 G CA 0.401 45.425 45.100 -0.127 0.000 0.904 99 G HN 1.755 nan 8.290 nan 0.000 0.577 100 A N -0.990 121.674 122.820 -0.259 0.000 1.903 100 A HA 0.012 4.333 4.320 0.000 0.000 0.219 100 A C 2.966 180.207 177.584 -0.572 0.000 1.191 100 A CA 4.285 56.041 52.037 -0.468 0.000 0.638 100 A CB -0.890 17.816 19.000 -0.490 0.000 0.823 100 A HN 1.765 nan 8.150 nan 0.000 0.451 101 I N -0.432 119.916 120.570 -0.369 0.000 2.208 101 I HA -0.204 3.966 4.170 0.000 0.000 0.245 101 I C 3.006 179.013 176.117 -0.183 0.000 1.097 101 I CA 0.992 62.120 61.300 -0.286 0.000 1.363 101 I CB -2.250 35.578 38.000 -0.287 0.000 1.051 101 I HN 0.602 nan 8.210 nan 0.000 0.413 102 A N 0.221 122.942 122.820 -0.165 0.000 1.940 102 A HA -0.201 4.119 4.320 0.000 0.000 0.219 102 A C 2.218 179.767 177.584 -0.059 0.000 1.176 102 A CA 1.719 53.700 52.037 -0.093 0.000 0.631 102 A CB -0.465 18.484 19.000 -0.085 0.000 0.814 102 A HN 0.618 nan 8.150 nan 0.000 0.446 103 E N -0.576 119.547 120.200 -0.128 0.000 2.046 103 E HA -0.161 4.189 4.350 0.000 0.000 0.190 103 E C 1.880 178.509 176.600 0.048 0.000 0.982 103 E CA 1.295 57.641 56.400 -0.091 0.000 0.800 103 E CB -0.717 28.870 29.700 -0.188 0.000 0.756 103 E HN 0.869 nan 8.360 nan 0.000 0.449 104 Y N 0.683 120.986 120.300 0.006 0.000 2.181 104 Y HA -0.054 4.496 4.550 0.000 0.000 0.288 104 Y C 2.149 178.196 175.900 0.246 0.000 1.146 104 Y CA 0.319 58.469 58.100 0.084 0.000 1.164 104 Y CB 0.051 38.539 38.460 0.047 0.000 0.982 104 Y HN -0.076 nan 8.280 nan 0.000 0.515 105 L N -0.233 121.170 121.223 0.299 0.000 2.728 105 L HA 0.196 4.536 4.340 0.000 0.000 0.235 105 L C 2.051 179.032 176.870 0.185 0.000 1.197 105 L CA -0.245 54.761 54.840 0.277 0.000 0.992 105 L CB -0.386 41.744 42.059 0.119 0.000 1.263 105 L HN 0.201 nan 8.230 nan 0.000 0.484 106 A N 0.637 123.580 122.820 0.205 0.000 1.887 106 A HA -0.321 3.999 4.320 0.000 0.000 0.225 106 A C 1.766 179.411 177.584 0.102 0.000 1.464 106 A CA 2.571 54.686 52.037 0.130 0.000 0.717 106 A CB -0.384 18.699 19.000 0.139 0.000 0.848 106 A HN 0.431 nan 8.150 nan 0.000 0.477 107 D N -0.907 119.571 120.400 0.131 0.000 2.615 107 D HA 0.329 4.969 4.640 0.000 0.000 0.236 107 D C -0.574 175.717 176.300 -0.016 0.000 1.233 107 D CA -0.181 53.852 54.000 0.055 0.000 0.829 107 D CB -0.043 40.797 40.800 0.066 0.000 1.024 107 D HN 0.071 nan 8.370 nan 0.000 0.490 108 V N 0.841 120.731 119.914 -0.040 0.000 2.649 108 V HA 0.229 4.349 4.120 0.000 0.000 0.292 108 V C 0.676 176.717 176.094 -0.089 0.000 1.055 108 V CA -0.048 62.185 62.300 -0.111 0.000 1.023 108 V CB 1.716 33.472 31.823 -0.111 0.000 0.992 108 V HN 0.111 nan 8.190 nan 0.000 0.480 109 T N 4.606 119.089 114.554 -0.118 0.000 2.795 109 T HA 0.529 4.879 4.350 0.000 0.000 0.282 109 T C -0.240 174.284 174.700 -0.293 0.000 0.980 109 T CA -0.251 61.736 62.100 -0.187 0.000 1.012 109 T CB 1.145 69.907 68.868 -0.176 0.000 0.936 109 T HN 0.346 nan 8.240 nan 0.000 0.457 110 I N 3.736 124.108 120.570 -0.330 0.000 2.354 110 I HA 0.318 4.488 4.170 0.000 0.000 0.292 110 I C 0.061 175.904 176.117 -0.458 0.000 0.989 110 I CA -1.154 59.976 61.300 -0.283 0.000 1.188 110 I CB 0.495 38.419 38.000 -0.125 0.000 1.342 110 I HN 0.751 nan 8.210 nan 0.000 0.457 111 H N 4.097 123.165 119.070 -0.003 0.000 2.488 111 H HA 0.651 5.207 4.556 0.000 0.000 0.322 111 H C -0.223 175.107 175.328 0.002 0.000 1.078 111 H CA -0.453 55.596 56.048 0.001 0.000 1.260 111 H CB 1.927 31.688 29.762 -0.002 0.000 1.425 111 H HN 0.607 nan 8.280 nan 0.000 0.471 112 V N 0.414 120.382 119.914 0.090 0.000 2.769 112 V HA 0.690 4.810 4.120 0.000 0.000 0.312 112 V C 0.074 176.199 176.094 0.053 0.000 1.061 112 V CA -0.765 61.570 62.300 0.057 0.000 0.931 112 V CB 2.006 33.849 31.823 0.034 0.000 1.010 112 V HN 0.674 nan 8.190 nan 0.000 0.433 113 S N 2.707 118.428 115.700 0.035 0.000 2.568 113 S HA 0.903 5.373 4.470 0.000 0.000 0.293 113 S C -1.139 173.468 174.600 0.011 0.000 1.089 113 S CA -0.573 57.640 58.200 0.021 0.000 0.945 113 S CB 1.462 64.670 63.200 0.013 0.000 1.077 113 S HN 0.759 nan 8.310 nan 0.000 0.485 114 L N 1.991 123.214 121.223 -0.000 0.000 2.319 114 L HA 0.863 5.203 4.340 0.000 0.000 0.267 114 L C 0.211 177.055 176.870 -0.044 0.000 1.011 114 L CA -0.179 54.655 54.840 -0.010 0.000 0.818 114 L CB 2.073 44.130 42.059 -0.003 0.000 1.316 114 L HN 0.813 nan 8.230 nan 0.000 0.432 115 T N -0.244 114.281 114.554 -0.048 0.000 2.893 115 T HA 0.622 4.972 4.350 0.000 0.000 0.337 115 T C -2.172 172.488 174.700 -0.066 0.000 1.587 115 T CA -0.626 61.404 62.100 -0.116 0.000 1.066 115 T CB 0.600 69.415 68.868 -0.088 0.000 1.414 115 T HN 0.885 nan 8.240 nan 0.000 0.488 116 H N 0.646 119.688 119.070 -0.046 0.000 3.083 116 H HA 0.750 5.306 4.556 0.000 0.000 0.339 116 H C -1.219 174.094 175.328 -0.025 0.000 1.020 116 H CA -0.820 55.203 56.048 -0.043 0.000 1.360 116 H CB 1.282 31.004 29.762 -0.067 0.000 1.811 116 H HN 0.443 nan 8.280 nan 0.000 0.493 117 E N 3.645 123.897 120.200 0.086 0.000 2.246 117 E HA 0.448 4.798 4.350 0.000 0.000 0.266 117 E C 0.683 177.325 176.600 0.070 0.000 0.880 117 E CA 0.013 56.449 56.400 0.060 0.000 0.762 117 E CB 1.570 31.279 29.700 0.015 0.000 1.180 117 E HN 1.084 nan 8.360 nan 0.000 0.416 118 G N 5.858 114.701 108.800 0.072 0.000 2.677 118 G HA2 -0.386 3.574 3.960 0.000 0.000 0.321 118 G HA3 -0.386 3.574 3.960 0.000 0.000 0.321 118 G C 0.119 175.047 174.900 0.045 0.000 1.181 118 G CA 0.933 46.062 45.100 0.048 0.000 0.965 118 G HN 0.672 nan 8.290 nan 0.000 0.548 119 D N 0.700 121.121 120.400 0.036 0.000 2.623 119 D HA 0.437 5.077 4.640 0.000 0.000 0.252 119 D C 0.636 176.954 176.300 0.031 0.000 1.294 119 D CA 0.765 54.781 54.000 0.026 0.000 0.824 119 D CB 0.306 41.118 40.800 0.021 0.000 1.070 119 D HN 0.862 nan 8.370 nan 0.000 0.487 120 T N -2.279 112.300 114.554 0.041 0.000 2.876 120 T HA 0.822 5.172 4.350 0.000 0.000 0.289 120 T C -0.373 174.359 174.700 0.054 0.000 1.014 120 T CA -0.917 61.209 62.100 0.044 0.000 0.986 120 T CB 2.290 71.185 68.868 0.045 0.000 1.021 120 T HN 0.125 nan 8.240 nan 0.000 0.458 121 A N 1.650 124.497 122.820 0.045 0.000 2.350 121 A HA 1.073 5.393 4.320 0.000 0.000 0.318 121 A C -0.254 177.361 177.584 0.050 0.000 1.132 121 A CA -0.720 51.351 52.037 0.057 0.000 0.811 121 A CB 1.352 20.359 19.000 0.012 0.000 1.313 121 A HN 1.811 nan 8.150 nan 0.000 0.454 122 A N -0.789 122.057 122.820 0.042 0.000 2.609 122 A HA 0.982 5.302 4.320 0.000 0.000 0.291 122 A C -0.561 177.038 177.584 0.025 0.000 1.096 122 A CA 0.008 52.065 52.037 0.034 0.000 0.684 122 A CB 1.144 20.158 19.000 0.024 0.000 1.282 122 A HN 2.647 nan 8.150 nan 0.000 0.412 123 A N -0.619 122.214 122.820 0.022 0.000 2.610 123 A HA 0.861 5.181 4.320 0.000 0.000 0.291 123 A C -1.430 176.162 177.584 0.013 0.000 1.086 123 A CA -0.019 52.028 52.037 0.016 0.000 0.677 123 A CB 1.131 20.143 19.000 0.020 0.000 1.278 123 A HN 2.346 nan 8.150 nan 0.000 0.414 124 V N -0.303 119.620 119.914 0.014 0.000 2.925 124 V HA 0.934 5.054 4.120 0.000 0.000 0.311 124 V C -0.444 175.663 176.094 0.023 0.000 1.104 124 V CA 0.226 62.535 62.300 0.016 0.000 0.954 124 V CB 1.762 33.593 31.823 0.014 0.000 1.022 124 V HN 2.351 nan 8.190 nan 0.000 0.427 125 A N 4.743 127.577 122.820 0.024 0.000 2.469 125 A HA 0.983 5.303 4.320 0.000 0.000 0.299 125 A C -1.267 176.342 177.584 0.041 0.000 1.098 125 A CA -0.571 51.486 52.037 0.033 0.000 0.737 125 A CB 2.234 21.245 19.000 0.018 0.000 1.312 125 A HN 1.515 nan 8.150 nan 0.000 0.414 126 I N 1.240 121.845 120.570 0.058 0.000 2.627 126 I HA 0.430 4.601 4.170 0.000 0.000 0.288 126 I C -1.585 174.568 176.117 0.060 0.000 1.202 126 I CA -0.377 60.965 61.300 0.071 0.000 1.050 126 I CB 1.008 39.075 38.000 0.110 0.000 1.264 126 I HN 0.633 nan 8.210 nan 0.000 0.429 127 L N 4.569 125.806 121.223 0.022 0.000 2.333 127 L HA 0.666 5.006 4.340 0.000 0.000 0.280 127 L C 0.101 176.947 176.870 -0.039 0.000 1.004 127 L CA -0.230 54.596 54.840 -0.024 0.000 0.820 127 L CB 1.578 43.628 42.059 -0.015 0.000 1.247 127 L HN 0.646 nan 8.230 nan 0.000 0.416 128 E N 1.067 121.231 120.200 -0.060 0.000 2.312 128 E HA 0.795 5.145 4.350 0.000 0.000 0.267 128 E C -1.127 175.398 176.600 -0.125 0.000 0.894 128 E CA -0.967 55.401 56.400 -0.052 0.000 0.773 128 E CB 2.645 32.370 29.700 0.042 0.000 1.241 128 E HN 0.663 nan 8.360 nan 0.000 0.432 129 A N 3.194 125.934 122.820 -0.133 0.000 2.302 129 A HA 0.551 4.871 4.320 0.000 0.000 0.285 129 A C -2.019 175.530 177.584 -0.060 0.000 1.105 129 A CA -1.070 50.879 52.037 -0.147 0.000 0.816 129 A CB -0.195 18.715 19.000 -0.150 0.000 1.067 129 A HN 0.422 nan 8.150 nan 0.000 0.489 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 130 P CB 0.000 31.705 31.700 0.008 0.000 0.726