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 1tzu_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTPRRRMRLA VFKALFQHEF RRDEDLEQIL EEILDETYDK KAKEDARRYI DATA SEQUENCE RGIKENLSMI DDLISRYLEK WSLNRLSVVD RNVLRLATYE LLFEKDIPIE DATA SEQUENCE VTIDEAIEIA KRYGTENSGK FVNGILDRIA KEHAPKEKFE L 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.582 176.600 -0.030 0.000 0.988 2 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 3 T N 5.599 120.134 114.554 -0.032 0.000 2.853 3 T HA 0.178 4.527 4.350 -0.003 0.000 0.298 3 T C -2.593 172.082 174.700 -0.041 0.000 0.978 3 T CA -0.737 61.325 62.100 -0.063 0.000 1.152 3 T CB 0.589 69.418 68.868 -0.065 0.000 0.914 3 T HN -0.031 nan 8.240 nan 0.000 0.539 4 P HA 0.101 nan 4.420 nan 0.000 0.266 4 P C 0.724 178.013 177.300 -0.018 0.000 1.195 4 P CA -0.243 62.839 63.100 -0.030 0.000 0.768 4 P CB 0.703 32.382 31.700 -0.036 0.000 0.838 5 R N 3.079 123.575 120.500 -0.007 0.000 2.096 5 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 5 R C 2.249 178.544 176.300 -0.007 0.000 1.127 5 R CA 1.238 57.335 56.100 -0.005 0.000 0.968 5 R CB -0.205 30.101 30.300 0.010 0.000 0.861 5 R HN 0.341 nan 8.270 nan 0.000 0.440 6 R N 0.335 120.835 120.500 0.000 0.000 2.103 6 R HA -0.210 4.129 4.340 -0.003 0.000 0.242 6 R C 2.345 178.656 176.300 0.018 0.000 1.142 6 R CA 2.112 58.217 56.100 0.008 0.000 0.960 6 R CB -0.194 30.109 30.300 0.005 0.000 0.858 6 R HN 0.164 nan 8.270 nan 0.000 0.439 7 R N -0.188 120.318 120.500 0.009 0.000 2.073 7 R HA -0.091 4.248 4.340 -0.003 0.000 0.229 7 R C 2.430 178.806 176.300 0.125 0.000 1.120 7 R CA 1.420 57.538 56.100 0.029 0.000 0.967 7 R CB -0.202 30.051 30.300 -0.078 0.000 0.862 7 R HN 0.253 nan 8.270 nan 0.000 0.436 8 M N 0.774 120.428 119.600 0.091 0.000 2.080 8 M HA -0.238 4.240 4.480 -0.003 0.000 0.260 8 M C 2.171 178.451 176.300 -0.033 0.000 1.068 8 M CA 1.829 57.179 55.300 0.084 0.000 1.109 8 M CB -0.573 32.017 32.600 -0.017 0.000 1.342 8 M HN 0.138 nan 8.290 nan 0.000 0.405 9 R N -0.104 120.351 120.500 -0.076 0.000 2.096 9 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 9 R C 2.144 178.463 176.300 0.032 0.000 1.127 9 R CA 1.129 57.176 56.100 -0.088 0.000 0.968 9 R CB -0.248 30.036 30.300 -0.026 0.000 0.861 9 R HN 0.338 nan 8.270 nan 0.000 0.440 10 L N 0.640 121.908 121.223 0.075 0.000 2.131 10 L HA -0.081 4.258 4.340 -0.003 0.000 0.210 10 L C 2.382 179.327 176.870 0.125 0.000 1.092 10 L CA 1.936 56.852 54.840 0.128 0.000 0.759 10 L CB -1.318 40.824 42.059 0.137 0.000 0.903 10 L HN 0.267 nan 8.230 nan 0.000 0.435 11 A N -1.165 121.712 122.820 0.095 0.000 1.902 11 A HA -0.148 4.171 4.320 -0.003 0.000 0.217 11 A C 2.412 179.968 177.584 -0.046 0.000 1.181 11 A CA 1.762 53.796 52.037 -0.004 0.000 0.623 11 A CB -0.724 18.200 19.000 -0.127 0.000 0.818 11 A HN 0.226 nan 8.150 nan 0.000 0.443 12 V N -1.100 118.797 119.914 -0.029 0.000 2.295 12 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 12 V C 2.289 178.407 176.094 0.040 0.000 1.049 12 V CA 2.177 64.469 62.300 -0.013 0.000 1.024 12 V CB -0.967 30.862 31.823 0.009 0.000 0.648 12 V HN 0.652 nan 8.190 nan 0.000 0.447 13 F N 1.274 121.205 119.950 -0.032 0.000 2.126 13 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 13 F C 2.329 178.103 175.800 -0.043 0.000 1.096 13 F CA 1.885 59.867 58.000 -0.031 0.000 1.255 13 F CB -0.360 38.599 39.000 -0.069 0.000 0.997 13 F HN 0.030 nan 8.300 nan 0.000 0.479 14 K N 0.093 120.339 120.400 -0.257 0.000 2.097 14 K HA -0.119 4.200 4.320 -0.003 0.000 0.206 14 K C 2.329 178.814 176.600 -0.192 0.000 1.049 14 K CA 1.200 57.298 56.287 -0.314 0.000 0.933 14 K CB -0.540 31.881 32.500 -0.131 0.000 0.717 14 K HN 0.361 nan 8.250 nan 0.000 0.442 15 A N 1.267 124.000 122.820 -0.145 0.000 1.930 15 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 15 A C 2.099 179.613 177.584 -0.117 0.000 1.175 15 A CA 1.181 53.151 52.037 -0.111 0.000 0.627 15 A CB -0.548 18.382 19.000 -0.116 0.000 0.815 15 A HN 0.143 nan 8.150 nan 0.000 0.443 16 L N -2.180 118.952 121.223 -0.152 0.000 2.017 16 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 16 L C 2.458 179.216 176.870 -0.186 0.000 1.073 16 L CA 1.675 56.436 54.840 -0.131 0.000 0.745 16 L CB -0.587 41.420 42.059 -0.087 0.000 0.894 16 L HN 0.511 nan 8.230 nan 0.000 0.432 17 F N 0.599 120.244 119.950 -0.508 0.000 2.046 17 F HA -0.305 4.221 4.527 -0.001 0.000 0.297 17 F C 2.819 178.407 175.800 -0.353 0.000 1.123 17 F CA 1.687 59.398 58.000 -0.482 0.000 1.199 17 F CB -0.147 38.454 39.000 -0.665 0.000 0.972 17 F HN 0.057 nan 8.300 nan 0.000 0.474 18 Q N -0.757 119.020 119.800 -0.038 0.000 2.181 18 Q HA -0.284 4.054 4.340 -0.003 0.000 0.205 18 Q C 2.090 177.996 176.000 -0.157 0.000 0.980 18 Q CA 1.899 57.706 55.803 0.006 0.000 0.862 18 Q CB -0.890 27.902 28.738 0.090 0.000 0.905 18 Q HN 0.607 nan 8.270 nan 0.000 0.429 19 H N 1.234 120.130 119.070 -0.290 0.000 2.457 19 H HA -0.018 4.537 4.556 -0.003 0.000 0.294 19 H C 1.616 176.717 175.328 -0.378 0.000 1.064 19 H CA 1.211 57.103 56.048 -0.260 0.000 1.330 19 H CB 0.289 29.932 29.762 -0.198 0.000 1.395 19 H HN 0.231 nan 8.280 nan 0.000 0.541 20 E N -0.428 119.333 120.200 -0.731 0.000 2.204 20 E HA -0.154 4.195 4.350 -0.003 0.000 0.195 20 E C 0.680 176.769 176.600 -0.852 0.000 0.990 20 E CA 1.008 56.868 56.400 -0.900 0.000 0.821 20 E CB -0.062 28.983 29.700 -1.093 0.000 0.750 20 E HN 0.638 nan 8.360 nan 0.000 0.477 21 F N -0.429 119.361 119.950 -0.267 0.000 2.653 21 F HA 0.296 4.821 4.527 -0.004 0.000 0.304 21 F C 0.926 176.633 175.800 -0.155 0.000 1.092 21 F CA -0.253 57.625 58.000 -0.203 0.000 1.279 21 F CB 0.517 39.396 39.000 -0.201 0.000 1.044 21 F HN -0.292 nan 8.300 nan 0.000 0.564 22 R N 0.527 120.963 120.500 -0.107 0.000 2.701 22 R HA 0.264 4.603 4.340 -0.003 0.000 0.281 22 R C 0.551 176.768 176.300 -0.138 0.000 1.367 22 R CA -0.246 55.820 56.100 -0.057 0.000 1.510 22 R CB 0.302 30.614 30.300 0.020 0.000 1.306 22 R HN 0.207 nan 8.270 nan 0.000 0.682 23 R N 0.914 121.270 120.500 -0.239 0.000 2.339 23 R HA -0.064 4.275 4.340 -0.003 0.000 0.199 23 R C 0.595 176.842 176.300 -0.089 0.000 1.018 23 R CA 0.992 56.913 56.100 -0.298 0.000 1.036 23 R CB 0.089 30.216 30.300 -0.288 0.000 0.899 23 R HN 0.346 nan 8.270 nan 0.000 0.473 24 D N 0.047 120.421 120.400 -0.043 0.000 2.325 24 D HA 0.003 4.641 4.640 -0.003 0.000 0.225 24 D C -0.136 176.176 176.300 0.020 0.000 1.096 24 D CA 0.130 54.126 54.000 -0.007 0.000 0.844 24 D CB 0.137 40.930 40.800 -0.011 0.000 0.925 24 D HN 0.143 nan 8.370 nan 0.000 0.513 25 E N -0.169 120.063 120.200 0.054 0.000 2.336 25 E HA 0.245 4.593 4.350 -0.003 0.000 0.267 25 E C -1.259 175.398 176.600 0.096 0.000 0.906 25 E CA -0.983 55.454 56.400 0.061 0.000 0.781 25 E CB 1.509 31.241 29.700 0.052 0.000 1.261 25 E HN -0.129 nan 8.360 nan 0.000 0.436 26 D N 1.501 121.908 120.400 0.013 0.000 2.348 26 D HA 0.005 4.644 4.640 -0.003 0.000 0.253 26 D C 0.681 176.881 176.300 -0.167 0.000 1.161 26 D CA -0.126 53.837 54.000 -0.061 0.000 0.876 26 D CB 1.275 42.039 40.800 -0.060 0.000 1.160 26 D HN 0.315 nan 8.370 nan 0.000 0.459 27 L N 4.562 125.538 121.223 -0.413 0.000 2.043 27 L HA -0.179 4.159 4.340 -0.003 0.000 0.212 27 L C 1.808 178.524 176.870 -0.257 0.000 1.075 27 L CA 1.888 56.414 54.840 -0.522 0.000 0.752 27 L CB -0.356 41.282 42.059 -0.701 0.000 0.891 27 L HN 0.544 nan 8.230 nan 0.000 0.432 28 E N -0.982 119.101 120.200 -0.196 0.000 2.077 28 E HA -0.305 4.043 4.350 -0.003 0.000 0.193 28 E C 2.101 178.636 176.600 -0.108 0.000 0.989 28 E CA 1.381 57.700 56.400 -0.135 0.000 0.800 28 E CB -0.263 29.372 29.700 -0.108 0.000 0.746 28 E HN 0.663 nan 8.360 nan 0.000 0.452 29 Q N 0.893 120.636 119.800 -0.094 0.000 2.124 29 Q HA -0.168 4.171 4.340 -0.003 0.000 0.202 29 Q C 2.285 178.246 176.000 -0.066 0.000 0.977 29 Q CA 1.305 57.067 55.803 -0.067 0.000 0.850 29 Q CB 0.066 28.775 28.738 -0.048 0.000 0.901 29 Q HN 0.198 nan 8.270 nan 0.000 0.429 30 I N 0.922 121.448 120.570 -0.075 0.000 2.315 30 I HA -0.212 3.956 4.170 -0.003 0.000 0.248 30 I C 2.480 178.548 176.117 -0.082 0.000 1.117 30 I CA 0.573 61.836 61.300 -0.061 0.000 1.404 30 I CB -1.057 36.912 38.000 -0.051 0.000 1.071 30 I HN 0.448 nan 8.210 nan 0.000 0.419 31 L N 0.189 121.348 121.223 -0.107 0.000 2.012 31 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 31 L C 2.896 179.686 176.870 -0.134 0.000 1.073 31 L CA 1.955 56.719 54.840 -0.128 0.000 0.748 31 L CB -0.562 41.420 42.059 -0.129 0.000 0.891 31 L HN 0.310 nan 8.230 nan 0.000 0.431 32 E N -0.056 120.081 120.200 -0.105 0.000 2.153 32 E HA -0.255 4.094 4.350 -0.003 0.000 0.194 32 E C 1.942 178.492 176.600 -0.084 0.000 0.988 32 E CA 1.067 57.411 56.400 -0.093 0.000 0.811 32 E CB -0.124 29.535 29.700 -0.067 0.000 0.746 32 E HN 0.591 nan 8.360 nan 0.000 0.466 33 E N 0.192 120.350 120.200 -0.069 0.000 2.077 33 E HA -0.131 4.218 4.350 -0.003 0.000 0.193 33 E C 2.149 178.714 176.600 -0.059 0.000 0.989 33 E CA 1.260 57.631 56.400 -0.048 0.000 0.800 33 E CB 0.001 29.683 29.700 -0.030 0.000 0.746 33 E HN 0.094 nan 8.360 nan 0.000 0.452 34 I N 0.961 121.474 120.570 -0.094 0.000 2.439 34 I HA -0.076 4.092 4.170 -0.003 0.000 0.251 34 I C 1.206 177.184 176.117 -0.233 0.000 1.139 34 I CA 0.401 61.630 61.300 -0.117 0.000 1.438 34 I CB -0.604 37.319 38.000 -0.128 0.000 1.085 34 I HN 0.116 nan 8.210 nan 0.000 0.427 35 L N 2.325 123.358 121.223 -0.316 0.000 2.360 35 L HA 0.326 4.665 4.340 -0.003 0.000 0.276 35 L C -0.083 176.709 176.870 -0.130 0.000 1.121 35 L CA -0.183 54.392 54.840 -0.442 0.000 0.845 35 L CB 0.281 42.126 42.059 -0.358 0.000 1.143 35 L HN 0.439 nan 8.230 nan 0.000 0.452 36 D N -0.418 120.013 120.400 0.052 0.000 2.758 36 D HA 0.157 4.795 4.640 -0.003 0.000 0.279 36 D C 0.499 176.894 176.300 0.158 0.000 1.111 36 D CA -0.761 53.306 54.000 0.111 0.000 1.109 36 D CB 0.451 41.323 40.800 0.120 0.000 1.428 36 D HN 0.515 nan 8.370 nan 0.000 0.586 37 E N -1.022 119.238 120.200 0.099 0.000 2.331 37 E HA -0.204 4.144 4.350 -0.003 0.000 0.199 37 E C 0.875 177.520 176.600 0.074 0.000 1.008 37 E CA 1.459 57.904 56.400 0.075 0.000 0.843 37 E CB -0.763 28.963 29.700 0.044 0.000 0.761 37 E HN 0.525 nan 8.360 nan 0.000 0.507 38 T N -2.794 111.813 114.554 0.089 0.000 3.235 38 T HA 0.054 4.403 4.350 -0.003 0.000 0.251 38 T C 0.212 174.854 174.700 -0.096 0.000 1.060 38 T CA -0.329 61.765 62.100 -0.011 0.000 0.949 38 T CB -0.329 68.500 68.868 -0.065 0.000 1.020 38 T HN 0.236 nan 8.240 nan 0.000 0.564 39 Y N 1.598 121.894 120.300 -0.007 0.000 2.734 39 Y HA 0.304 4.853 4.550 -0.002 0.000 0.278 39 Y C 0.480 176.372 175.900 -0.012 0.000 1.108 39 Y CA -0.938 57.154 58.100 -0.012 0.000 1.211 39 Y CB -0.025 38.426 38.460 -0.015 0.000 1.182 39 Y HN 0.285 nan 8.280 nan 0.000 0.547 40 D N 0.098 120.544 120.400 0.077 0.000 10.804 40 D HA -0.259 4.379 4.640 -0.003 0.000 0.364 40 D C 0.987 177.326 176.300 0.064 0.000 3.053 40 D CA 0.718 54.749 54.000 0.052 0.000 2.493 40 D CB 0.704 41.526 40.800 0.037 0.000 1.114 40 D HN 0.199 nan 8.370 nan 0.000 0.990 41 K N 1.787 122.212 120.400 0.041 0.000 2.005 41 K HA -0.097 4.221 4.320 -0.003 0.000 0.206 41 K C 2.138 178.760 176.600 0.036 0.000 1.044 41 K CA 1.932 58.239 56.287 0.035 0.000 0.942 41 K CB -0.233 32.282 32.500 0.024 0.000 0.727 41 K HN 0.568 nan 8.250 nan 0.000 0.439 42 K N 0.134 120.554 120.400 0.034 0.000 2.113 42 K HA -0.103 4.216 4.320 -0.003 0.000 0.208 42 K C 2.040 178.664 176.600 0.040 0.000 1.047 42 K CA 1.649 57.957 56.287 0.035 0.000 0.928 42 K CB -0.413 32.105 32.500 0.031 0.000 0.716 42 K HN 0.068 nan 8.250 nan 0.000 0.446 43 A N 1.802 124.653 122.820 0.052 0.000 1.930 43 A HA -0.106 4.213 4.320 -0.003 0.000 0.217 43 A C 1.970 179.587 177.584 0.054 0.000 1.175 43 A CA 1.447 53.524 52.037 0.068 0.000 0.627 43 A CB -0.338 18.738 19.000 0.125 0.000 0.815 43 A HN 0.345 nan 8.150 nan 0.000 0.443 44 K N -0.095 120.337 120.400 0.054 0.000 2.063 44 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 44 K C 1.930 178.524 176.600 -0.011 0.000 1.048 44 K CA 1.657 57.943 56.287 -0.002 0.000 0.928 44 K CB -0.191 32.310 32.500 0.003 0.000 0.713 44 K HN 0.618 nan 8.250 nan 0.000 0.442 45 E N 0.787 120.994 120.200 0.012 0.000 2.072 45 E HA -0.173 4.176 4.350 -0.003 0.000 0.191 45 E C 1.619 178.241 176.600 0.038 0.000 0.985 45 E CA 1.059 57.471 56.400 0.020 0.000 0.801 45 E CB -0.047 29.671 29.700 0.029 0.000 0.750 45 E HN 0.279 nan 8.360 nan 0.000 0.452 46 D N 0.829 121.254 120.400 0.041 0.000 2.097 46 D HA -0.125 4.513 4.640 -0.003 0.000 0.195 46 D C 1.913 178.234 176.300 0.034 0.000 0.989 46 D CA 1.392 55.435 54.000 0.071 0.000 0.827 46 D CB -0.293 40.519 40.800 0.020 0.000 0.966 46 D HN 0.148 nan 8.370 nan 0.000 0.456 47 A N 0.822 123.603 122.820 -0.065 0.000 1.933 47 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 47 A C 2.177 179.739 177.584 -0.037 0.000 1.175 47 A CA 1.250 53.221 52.037 -0.109 0.000 0.628 47 A CB -0.409 18.507 19.000 -0.141 0.000 0.814 47 A HN 0.111 nan 8.150 nan 0.000 0.444 48 R N -1.006 119.477 120.500 -0.028 0.000 2.096 48 R HA -0.103 4.236 4.340 -0.003 0.000 0.235 48 R C 2.510 178.806 176.300 -0.005 0.000 1.127 48 R CA 1.550 57.632 56.100 -0.030 0.000 0.968 48 R CB -0.284 29.998 30.300 -0.029 0.000 0.861 48 R HN 0.580 nan 8.270 nan 0.000 0.440 49 R N -0.191 120.341 120.500 0.055 0.000 2.073 49 R HA -0.172 4.166 4.340 -0.003 0.000 0.234 49 R C 1.773 178.092 176.300 0.032 0.000 1.134 49 R CA 1.533 57.677 56.100 0.075 0.000 0.952 49 R CB -0.248 30.146 30.300 0.156 0.000 0.850 49 R HN 0.172 nan 8.270 nan 0.000 0.433 50 Y N 0.264 120.466 120.300 -0.164 0.000 2.097 50 Y HA -0.256 4.292 4.550 -0.003 0.000 0.282 50 Y C 2.553 178.153 175.900 -0.501 0.000 1.152 50 Y CA 1.557 59.393 58.100 -0.440 0.000 1.136 50 Y CB -0.662 37.662 38.460 -0.227 0.000 0.975 50 Y HN -0.069 nan 8.280 nan 0.000 0.498 51 I N -0.583 119.922 120.570 -0.108 0.000 2.252 51 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 51 I C 2.549 178.559 176.117 -0.179 0.000 1.102 51 I CA 1.377 62.589 61.300 -0.147 0.000 1.385 51 I CB -1.056 36.875 38.000 -0.114 0.000 1.064 51 I HN 0.261 nan 8.210 nan 0.000 0.414 52 R N 0.792 121.202 120.500 -0.150 0.000 2.091 52 R HA -0.161 4.177 4.340 -0.003 0.000 0.238 52 R C 2.517 178.712 176.300 -0.175 0.000 1.136 52 R CA 1.901 57.919 56.100 -0.136 0.000 0.959 52 R CB -0.826 29.418 30.300 -0.094 0.000 0.856 52 R HN 0.546 nan 8.270 nan 0.000 0.437 53 G N -0.138 108.509 108.800 -0.256 0.000 2.421 53 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.217 53 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.217 53 G C 1.448 176.179 174.900 -0.281 0.000 1.143 53 G CA 0.716 45.649 45.100 -0.279 0.000 0.784 53 G HN 0.209 nan 8.290 nan 0.000 0.541 54 I N 0.605 120.953 120.570 -0.369 0.000 2.233 54 I HA 0.007 4.175 4.170 -0.003 0.000 0.243 54 I C 2.624 178.682 176.117 -0.099 0.000 1.093 54 I CA 1.579 62.768 61.300 -0.185 0.000 1.380 54 I CB -0.750 37.136 38.000 -0.191 0.000 1.067 54 I HN 0.434 nan 8.210 nan 0.000 0.413 55 K N 0.850 121.177 120.400 -0.122 0.000 2.020 55 K HA -0.284 4.034 4.320 -0.003 0.000 0.212 55 K C 2.066 178.626 176.600 -0.067 0.000 1.050 55 K CA 2.371 58.605 56.287 -0.090 0.000 0.929 55 K CB -0.322 32.111 32.500 -0.110 0.000 0.714 55 K HN 0.570 nan 8.250 nan 0.000 0.443 56 E N -0.314 119.836 120.200 -0.084 0.000 2.268 56 E HA -0.085 4.263 4.350 -0.003 0.000 0.195 56 E C 0.861 177.431 176.600 -0.049 0.000 0.995 56 E CA 0.608 56.966 56.400 -0.069 0.000 0.836 56 E CB 0.105 29.751 29.700 -0.090 0.000 0.763 56 E HN 0.367 nan 8.360 nan 0.000 0.491 57 N N 0.373 119.047 118.700 -0.043 0.000 2.234 57 N HA 0.024 4.763 4.740 -0.003 0.000 0.227 57 N C 1.134 176.675 175.510 0.052 0.000 1.151 57 N CA -0.000 53.058 53.050 0.014 0.000 0.865 57 N CB 0.729 39.233 38.487 0.028 0.000 1.066 57 N HN 0.081 nan 8.380 nan 0.000 0.515 58 L N 1.265 122.503 121.223 0.025 0.000 2.046 58 L HA -0.106 4.233 4.340 -0.003 0.000 0.208 58 L C 2.022 178.919 176.870 0.045 0.000 1.077 58 L CA 1.735 56.596 54.840 0.036 0.000 0.747 58 L CB -0.694 41.376 42.059 0.017 0.000 0.896 58 L HN 0.007 nan 8.230 nan 0.000 0.432 59 S N -0.574 115.148 115.700 0.036 0.000 2.359 59 S HA -0.289 4.179 4.470 -0.003 0.000 0.223 59 S C 1.962 176.591 174.600 0.048 0.000 1.039 59 S CA 1.894 60.116 58.200 0.037 0.000 1.042 59 S CB -0.618 62.600 63.200 0.030 0.000 0.915 59 S HN 0.531 nan 8.310 nan 0.000 0.439 60 M N 1.517 121.153 119.600 0.060 0.000 2.117 60 M HA -0.099 4.379 4.480 -0.003 0.000 0.262 60 M C 2.216 178.558 176.300 0.071 0.000 1.065 60 M CA 1.443 56.786 55.300 0.072 0.000 1.114 60 M CB -0.844 31.818 32.600 0.103 0.000 1.361 60 M HN 0.291 nan 8.290 nan 0.000 0.408 61 I N 0.868 121.493 120.570 0.090 0.000 2.163 61 I HA -0.243 3.925 4.170 -0.003 0.000 0.240 61 I C 2.046 178.201 176.117 0.064 0.000 1.081 61 I CA 1.624 62.977 61.300 0.088 0.000 1.353 61 I CB -1.595 36.480 38.000 0.126 0.000 1.054 61 I HN 0.339 nan 8.210 nan 0.000 0.407 62 D N 0.343 120.782 120.400 0.065 0.000 2.116 62 D HA -0.213 4.425 4.640 -0.003 0.000 0.193 62 D C 1.895 178.230 176.300 0.057 0.000 0.998 62 D CA 1.700 55.736 54.000 0.062 0.000 0.836 62 D CB -0.576 40.256 40.800 0.054 0.000 0.951 62 D HN 0.407 nan 8.370 nan 0.000 0.449 63 D N 0.010 120.438 120.400 0.047 0.000 2.144 63 D HA -0.097 4.541 4.640 -0.003 0.000 0.199 63 D C 2.249 178.572 176.300 0.037 0.000 0.984 63 D CA 0.190 54.214 54.000 0.040 0.000 0.834 63 D CB -0.309 40.511 40.800 0.034 0.000 0.955 63 D HN 0.211 nan 8.370 nan 0.000 0.465 64 L N 0.424 121.662 121.223 0.024 0.000 1.994 64 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 64 L C 2.594 179.531 176.870 0.111 0.000 1.071 64 L CA 0.808 55.650 54.840 0.002 0.000 0.745 64 L CB -0.177 41.824 42.059 -0.098 0.000 0.892 64 L HN -0.053 nan 8.230 nan 0.000 0.431 65 I N -0.923 119.699 120.570 0.087 0.000 2.208 65 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 65 I C 2.733 178.944 176.117 0.157 0.000 1.097 65 I CA 1.447 62.819 61.300 0.120 0.000 1.363 65 I CB -1.196 36.853 38.000 0.082 0.000 1.051 65 I HN 0.401 nan 8.210 nan 0.000 0.413 66 S N -0.313 115.454 115.700 0.110 0.000 2.383 66 S HA -0.248 4.221 4.470 -0.003 0.000 0.229 66 S C 2.071 176.706 174.600 0.058 0.000 1.030 66 S CA 1.542 59.795 58.200 0.088 0.000 1.002 66 S CB -0.457 62.780 63.200 0.062 0.000 0.829 66 S HN 0.585 nan 8.310 nan 0.000 0.467 67 R N -0.477 120.037 120.500 0.023 0.000 2.152 67 R HA -0.049 4.289 4.340 -0.003 0.000 0.232 67 R C 1.261 177.385 176.300 -0.294 0.000 1.117 67 R CA 1.218 57.228 56.100 -0.150 0.000 0.981 67 R CB -0.232 29.918 30.300 -0.250 0.000 0.870 67 R HN 0.490 nan 8.270 nan 0.000 0.451 68 Y N -0.119 120.187 120.300 0.009 0.000 2.449 68 Y HA 0.205 4.753 4.550 -0.003 0.000 0.254 68 Y C 0.409 176.317 175.900 0.014 0.000 1.140 68 Y CA -0.284 57.819 58.100 0.005 0.000 1.272 68 Y CB 0.471 38.922 38.460 -0.016 0.000 1.114 68 Y HN -0.130 nan 8.280 nan 0.000 0.525 69 L N 1.340 122.651 121.223 0.146 0.000 2.315 69 L HA 0.102 4.440 4.340 -0.003 0.000 0.283 69 L C 1.325 178.261 176.870 0.111 0.000 1.089 69 L CA 0.306 55.239 54.840 0.156 0.000 0.833 69 L CB 1.009 43.185 42.059 0.195 0.000 1.170 69 L HN 0.249 nan 8.230 nan 0.000 0.442 70 E N 2.985 123.254 120.200 0.115 0.000 2.307 70 E HA -0.042 4.306 4.350 -0.003 0.000 0.195 70 E C 1.297 177.918 176.600 0.035 0.000 0.975 70 E CA 0.205 56.642 56.400 0.061 0.000 0.878 70 E CB 0.636 30.364 29.700 0.047 0.000 0.845 70 E HN 0.629 nan 8.360 nan 0.000 0.488 71 K N -0.415 120.032 120.400 0.078 0.000 3.590 71 K HA 0.060 4.378 4.320 -0.003 0.000 0.170 71 K C -0.587 175.973 176.600 -0.066 0.000 1.138 71 K CA -0.399 55.859 56.287 -0.047 0.000 1.560 71 K CB -0.059 32.446 32.500 0.009 0.000 2.149 71 K HN -0.102 nan 8.250 nan 0.000 0.487 72 W N 3.166 124.517 121.300 0.085 0.000 2.303 72 W HA 0.096 4.755 4.660 -0.003 0.000 0.318 72 W C 0.497 177.076 176.519 0.100 0.000 1.362 72 W CA -0.577 56.806 57.345 0.062 0.000 1.234 72 W CB 0.585 30.055 29.460 0.017 0.000 1.248 72 W HN 0.342 nan 8.180 nan 0.000 0.546 73 S N 2.678 118.559 115.700 0.302 0.000 2.563 73 S HA -0.126 4.343 4.470 -0.003 0.000 0.269 73 S C 0.918 175.653 174.600 0.224 0.000 1.364 73 S CA -0.648 57.681 58.200 0.215 0.000 1.010 73 S CB 0.618 63.912 63.200 0.156 0.000 0.877 73 S HN 0.584 nan 8.310 nan 0.000 0.549 74 L N 2.002 123.326 121.223 0.169 0.000 2.042 74 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 74 L C 2.211 179.154 176.870 0.121 0.000 1.076 74 L CA 2.508 57.440 54.840 0.152 0.000 0.749 74 L CB -1.652 40.477 42.059 0.117 0.000 0.893 74 L HN 0.988 nan 8.230 nan 0.000 0.432 75 N N -2.102 116.657 118.700 0.099 0.000 2.381 75 N HA -0.181 4.558 4.740 -0.003 0.000 0.182 75 N C 1.495 177.036 175.510 0.052 0.000 1.025 75 N CA 0.657 53.745 53.050 0.065 0.000 0.888 75 N CB -0.163 38.356 38.487 0.055 0.000 0.965 75 N HN 0.198 nan 8.380 nan 0.000 0.438 76 R N 0.328 120.882 120.500 0.090 0.000 2.300 76 R HA 0.255 4.594 4.340 -0.003 0.000 0.199 76 R C 0.367 176.598 176.300 -0.115 0.000 0.920 76 R CA -0.098 56.008 56.100 0.010 0.000 1.046 76 R CB -0.254 30.169 30.300 0.204 0.000 0.984 76 R HN 0.336 nan 8.270 nan 0.000 0.493 77 L N 1.712 122.941 121.223 0.010 0.000 2.473 77 L HA 0.047 4.385 4.340 -0.003 0.000 0.268 77 L C 1.103 177.952 176.870 -0.035 0.000 1.215 77 L CA -0.141 54.693 54.840 -0.011 0.000 0.823 77 L CB 0.270 42.416 42.059 0.146 0.000 1.099 77 L HN 0.074 nan 8.230 nan 0.000 0.483 78 S N 0.538 116.217 115.700 -0.035 0.000 2.584 78 S HA 0.090 4.558 4.470 -0.003 0.000 0.270 78 S C 1.106 175.775 174.600 0.115 0.000 1.346 78 S CA -0.894 57.324 58.200 0.030 0.000 1.018 78 S CB 1.250 64.483 63.200 0.055 0.000 0.899 78 S HN 0.347 nan 8.310 nan 0.000 0.542 79 V N 2.240 122.240 119.914 0.144 0.000 2.343 79 V HA -0.158 3.961 4.120 -0.003 0.000 0.247 79 V C 2.516 178.802 176.094 0.320 0.000 1.051 79 V CA 1.827 64.206 62.300 0.131 0.000 1.036 79 V CB -1.064 30.752 31.823 -0.012 0.000 0.654 79 V HN 0.806 nan 8.190 nan 0.000 0.451 80 V N 0.328 120.537 119.914 0.491 0.000 2.233 80 V HA -0.296 3.822 4.120 -0.003 0.000 0.247 80 V C 2.329 178.677 176.094 0.424 0.000 1.050 80 V CA 2.433 65.097 62.300 0.607 0.000 1.010 80 V CB -0.744 31.377 31.823 0.496 0.000 0.637 80 V HN 0.536 nan 8.190 nan 0.000 0.444 81 D N -0.505 120.075 120.400 0.301 0.000 2.097 81 D HA -0.183 4.456 4.640 -0.003 0.000 0.195 81 D C 2.269 178.740 176.300 0.285 0.000 0.989 81 D CA 1.567 55.744 54.000 0.295 0.000 0.827 81 D CB -0.340 40.643 40.800 0.305 0.000 0.966 81 D HN 0.366 nan 8.370 nan 0.000 0.456 82 R N 0.573 121.220 120.500 0.246 0.000 2.073 82 R HA -0.105 4.233 4.340 -0.003 0.000 0.234 82 R C 1.570 177.987 176.300 0.196 0.000 1.134 82 R CA 1.677 57.895 56.100 0.197 0.000 0.952 82 R CB -0.098 30.284 30.300 0.136 0.000 0.850 82 R HN 0.132 nan 8.270 nan 0.000 0.433 83 N N -0.652 118.199 118.700 0.252 0.000 2.354 83 N HA -0.053 4.686 4.740 -0.003 0.000 0.179 83 N C 1.537 177.264 175.510 0.362 0.000 1.021 83 N CA 0.769 53.989 53.050 0.282 0.000 0.887 83 N CB 0.251 38.887 38.487 0.249 0.000 0.974 83 N HN -0.031 nan 8.380 nan 0.000 0.437 84 V N 1.151 121.271 119.914 0.343 0.000 2.343 84 V HA -0.196 3.922 4.120 -0.003 0.000 0.247 84 V C 2.061 178.233 176.094 0.131 0.000 1.051 84 V CA 1.422 63.815 62.300 0.154 0.000 1.036 84 V CB -0.485 31.355 31.823 0.028 0.000 0.654 84 V HN 0.327 nan 8.190 nan 0.000 0.451 85 L N -0.788 120.515 121.223 0.133 0.000 2.083 85 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 85 L C 2.753 179.682 176.870 0.099 0.000 1.083 85 L CA 1.604 56.495 54.840 0.085 0.000 0.752 85 L CB -0.578 41.529 42.059 0.079 0.000 0.899 85 L HN 0.231 nan 8.230 nan 0.000 0.433 86 R N -0.150 120.430 120.500 0.133 0.000 2.073 86 R HA -0.156 4.182 4.340 -0.003 0.000 0.234 86 R C 2.330 178.734 176.300 0.173 0.000 1.134 86 R CA 1.284 57.466 56.100 0.136 0.000 0.952 86 R CB -0.392 29.984 30.300 0.126 0.000 0.850 86 R HN 0.291 nan 8.270 nan 0.000 0.433 87 L N 0.154 121.495 121.223 0.197 0.000 2.017 87 L HA -0.153 4.186 4.340 -0.003 0.000 0.208 87 L C 2.347 179.368 176.870 0.251 0.000 1.073 87 L CA 1.547 56.535 54.840 0.247 0.000 0.745 87 L CB -0.378 41.844 42.059 0.270 0.000 0.894 87 L HN 0.261 nan 8.230 nan 0.000 0.432 88 A N -1.119 121.799 122.820 0.163 0.000 1.930 88 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 88 A C 2.189 179.807 177.584 0.057 0.000 1.175 88 A CA 2.111 54.208 52.037 0.100 0.000 0.627 88 A CB -0.881 18.145 19.000 0.043 0.000 0.815 88 A HN 0.477 nan 8.150 nan 0.000 0.443 89 T N -1.383 113.207 114.554 0.061 0.000 2.708 89 T HA -0.170 4.178 4.350 -0.003 0.000 0.266 89 T C 1.778 176.499 174.700 0.036 0.000 1.037 89 T CA 1.649 63.758 62.100 0.016 0.000 1.146 89 T CB -0.467 68.418 68.868 0.029 0.000 0.865 89 T HN 0.621 nan 8.240 nan 0.000 0.435 90 Y N 1.899 122.232 120.300 0.056 0.000 2.128 90 Y HA -0.199 4.349 4.550 -0.002 0.000 0.284 90 Y C 2.472 178.404 175.900 0.054 0.000 1.154 90 Y CA 1.985 60.167 58.100 0.136 0.000 1.149 90 Y CB -0.309 38.186 38.460 0.059 0.000 0.976 90 Y HN 0.270 nan 8.280 nan 0.000 0.505 91 E N -0.390 119.730 120.200 -0.133 0.000 2.047 91 E HA -0.200 4.149 4.350 -0.003 0.000 0.191 91 E C 2.081 178.530 176.600 -0.253 0.000 0.987 91 E CA 1.159 57.418 56.400 -0.235 0.000 0.799 91 E CB -0.251 29.495 29.700 0.077 0.000 0.752 91 E HN 0.415 nan 8.360 nan 0.000 0.449 92 L N 0.772 121.885 121.223 -0.183 0.000 2.013 92 L HA -0.213 4.126 4.340 -0.003 0.000 0.212 92 L C 2.259 178.952 176.870 -0.295 0.000 1.073 92 L CA 1.622 56.339 54.840 -0.205 0.000 0.753 92 L CB -0.730 41.230 42.059 -0.165 0.000 0.890 92 L HN 0.296 nan 8.230 nan 0.000 0.432 93 L N -3.201 117.763 121.223 -0.432 0.000 2.162 93 L HA -0.104 4.235 4.340 -0.003 0.000 0.205 93 L C 1.694 178.050 176.870 -0.857 0.000 1.086 93 L CA 0.693 55.102 54.840 -0.718 0.000 0.778 93 L CB -0.191 41.216 42.059 -1.087 0.000 0.928 93 L HN 0.143 nan 8.230 nan 0.000 0.446 94 F N -1.815 117.866 119.950 -0.448 0.000 2.789 94 F HA 0.189 4.715 4.527 -0.002 0.000 0.320 94 F C 0.726 176.286 175.800 -0.400 0.000 1.079 94 F CA -0.381 57.338 58.000 -0.468 0.000 1.205 94 F CB 0.523 39.100 39.000 -0.705 0.000 1.046 94 F HN -0.192 nan 8.300 nan 0.000 0.586 95 E N 1.611 121.652 120.200 -0.265 0.000 2.035 95 E HA 0.191 4.539 4.350 -0.003 0.000 0.271 95 E C 0.480 177.035 176.600 -0.075 0.000 0.953 95 E CA -0.050 56.277 56.400 -0.122 0.000 0.777 95 E CB 1.176 30.826 29.700 -0.084 0.000 1.104 95 E HN 0.347 nan 8.360 nan 0.000 0.408 96 K N 1.049 121.426 120.400 -0.038 0.000 2.288 96 K HA -0.101 4.218 4.320 -0.003 0.000 0.201 96 K C 0.954 177.539 176.600 -0.025 0.000 1.048 96 K CA 1.052 57.317 56.287 -0.037 0.000 0.956 96 K CB 0.278 32.769 32.500 -0.015 0.000 0.746 96 K HN 0.309 nan 8.250 nan 0.000 0.461 97 D N 0.144 120.542 120.400 -0.004 0.000 2.328 97 D HA -0.015 4.624 4.640 -0.003 0.000 0.221 97 D C -0.073 176.227 176.300 0.000 0.000 1.072 97 D CA 0.008 54.011 54.000 0.004 0.000 0.850 97 D CB 0.026 40.839 40.800 0.022 0.000 0.922 97 D HN -0.160 nan 8.370 nan 0.000 0.516 98 I N 1.649 122.212 120.570 -0.011 0.000 2.355 98 I HA 0.329 4.497 4.170 -0.003 0.000 0.288 98 I C -2.248 173.838 176.117 -0.053 0.000 0.999 98 I CA -2.277 59.016 61.300 -0.012 0.000 1.163 98 I CB 0.950 38.962 38.000 0.020 0.000 1.316 98 I HN -0.135 nan 8.210 nan 0.000 0.454 99 P HA 0.167 nan 4.420 nan 0.000 0.267 99 P C 1.490 178.721 177.300 -0.114 0.000 1.200 99 P CA 0.014 63.060 63.100 -0.089 0.000 0.772 99 P CB 0.552 32.215 31.700 -0.061 0.000 0.855 100 I N 1.275 121.735 120.570 -0.184 0.000 2.163 100 I HA -0.210 3.958 4.170 -0.003 0.000 0.243 100 I C 2.180 178.222 176.117 -0.125 0.000 1.085 100 I CA 1.671 62.850 61.300 -0.202 0.000 1.347 100 I CB -1.569 36.229 38.000 -0.336 0.000 1.044 100 I HN 0.594 nan 8.210 nan 0.000 0.408 101 E N -0.041 120.099 120.200 -0.101 0.000 2.204 101 E HA -0.161 4.188 4.350 -0.003 0.000 0.194 101 E C 2.336 178.910 176.600 -0.044 0.000 0.989 101 E CA 1.274 57.637 56.400 -0.062 0.000 0.824 101 E CB -0.142 29.530 29.700 -0.046 0.000 0.756 101 E HN 0.517 nan 8.360 nan 0.000 0.477 102 V N 0.812 120.701 119.914 -0.041 0.000 2.307 102 V HA -0.229 3.889 4.120 -0.003 0.000 0.245 102 V C 2.306 178.392 176.094 -0.013 0.000 1.045 102 V CA 1.983 64.270 62.300 -0.021 0.000 1.024 102 V CB -0.623 31.192 31.823 -0.013 0.000 0.651 102 V HN 0.298 nan 8.190 nan 0.000 0.449 103 T N 0.260 114.801 114.554 -0.022 0.000 2.684 103 T HA -0.191 4.157 4.350 -0.003 0.000 0.267 103 T C 2.005 176.698 174.700 -0.013 0.000 1.036 103 T CA 2.062 64.158 62.100 -0.007 0.000 1.148 103 T CB -0.298 68.552 68.868 -0.029 0.000 0.863 103 T HN 0.321 nan 8.240 nan 0.000 0.436 104 I N 1.326 121.875 120.570 -0.034 0.000 2.233 104 I HA -0.090 4.078 4.170 -0.003 0.000 0.243 104 I C 2.431 178.534 176.117 -0.023 0.000 1.093 104 I CA 1.009 62.288 61.300 -0.035 0.000 1.380 104 I CB -1.107 36.863 38.000 -0.049 0.000 1.067 104 I HN 0.340 nan 8.210 nan 0.000 0.413 105 D N 0.013 120.401 120.400 -0.021 0.000 2.123 105 D HA -0.168 4.470 4.640 -0.003 0.000 0.196 105 D C 2.251 178.544 176.300 -0.011 0.000 0.992 105 D CA 1.251 55.243 54.000 -0.014 0.000 0.833 105 D CB -0.316 40.476 40.800 -0.013 0.000 0.954 105 D HN 0.399 nan 8.370 nan 0.000 0.455 106 E N 0.366 120.563 120.200 -0.006 0.000 2.107 106 E HA -0.036 4.313 4.350 -0.003 0.000 0.191 106 E C 2.096 178.688 176.600 -0.013 0.000 0.982 106 E CA 0.709 57.108 56.400 -0.002 0.000 0.809 106 E CB -0.316 29.392 29.700 0.013 0.000 0.756 106 E HN 0.227 nan 8.360 nan 0.000 0.459 107 A N 1.296 124.109 122.820 -0.012 0.000 1.902 107 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 107 A C 2.676 180.238 177.584 -0.036 0.000 1.181 107 A CA 1.505 53.526 52.037 -0.027 0.000 0.623 107 A CB -0.799 18.195 19.000 -0.011 0.000 0.818 107 A HN 0.171 nan 8.150 nan 0.000 0.443 108 I N -0.253 120.305 120.570 -0.020 0.000 2.163 108 I HA -0.198 3.970 4.170 -0.003 0.000 0.243 108 I C 2.625 178.733 176.117 -0.015 0.000 1.085 108 I CA 2.073 63.367 61.300 -0.009 0.000 1.347 108 I CB -1.359 36.638 38.000 -0.004 0.000 1.044 108 I HN 0.657 nan 8.210 nan 0.000 0.408 109 E N 0.515 120.702 120.200 -0.021 0.000 2.110 109 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 109 E C 2.184 178.765 176.600 -0.031 0.000 0.988 109 E CA 1.497 57.883 56.400 -0.024 0.000 0.804 109 E CB -0.388 29.301 29.700 -0.018 0.000 0.745 109 E HN 0.467 nan 8.360 nan 0.000 0.458 110 I N 0.176 120.714 120.570 -0.053 0.000 2.252 110 I HA -0.175 3.993 4.170 -0.003 0.000 0.245 110 I C 2.468 178.542 176.117 -0.072 0.000 1.102 110 I CA 1.060 62.306 61.300 -0.089 0.000 1.385 110 I CB -1.531 36.276 38.000 -0.321 0.000 1.064 110 I HN 0.435 nan 8.210 nan 0.000 0.414 111 A N -0.070 122.706 122.820 -0.072 0.000 1.902 111 A HA -0.241 4.078 4.320 -0.003 0.000 0.217 111 A C 2.312 179.912 177.584 0.028 0.000 1.181 111 A CA 1.740 53.777 52.037 0.001 0.000 0.623 111 A CB -0.562 18.462 19.000 0.040 0.000 0.818 111 A HN 0.589 nan 8.150 nan 0.000 0.443 112 K N -0.942 119.459 120.400 0.001 0.000 2.148 112 K HA -0.037 4.281 4.320 -0.003 0.000 0.204 112 K C 2.292 178.855 176.600 -0.062 0.000 1.050 112 K CA 0.989 57.267 56.287 -0.015 0.000 0.942 112 K CB -0.111 32.377 32.500 -0.021 0.000 0.724 112 K HN 0.321 nan 8.250 nan 0.000 0.446 113 R N -0.546 119.888 120.500 -0.111 0.000 2.093 113 R HA -0.035 4.303 4.340 -0.003 0.000 0.224 113 R C 1.227 177.241 176.300 -0.477 0.000 1.101 113 R CA 1.253 57.162 56.100 -0.318 0.000 0.979 113 R CB 0.184 30.226 30.300 -0.431 0.000 0.877 113 R HN 0.283 nan 8.270 nan 0.000 0.441 114 Y N -1.504 118.769 120.300 -0.046 0.000 2.426 114 Y HA 0.294 4.843 4.550 -0.002 0.000 0.249 114 Y C 1.354 177.276 175.900 0.037 0.000 1.103 114 Y CA -0.141 57.948 58.100 -0.018 0.000 1.256 114 Y CB 0.703 39.151 38.460 -0.020 0.000 1.208 114 Y HN 0.018 nan 8.280 nan 0.000 0.519 115 G N 0.124 109.011 108.800 0.146 0.000 2.695 115 G HA2 0.382 4.340 3.960 -0.003 0.000 0.213 115 G HA3 0.382 4.340 3.960 -0.003 0.000 0.213 115 G C 0.156 175.103 174.900 0.078 0.000 1.406 115 G CA 0.055 45.236 45.100 0.136 0.000 1.049 115 G HN 0.089 nan 8.290 nan 0.000 0.573 116 T N -2.662 111.928 114.554 0.060 0.000 2.852 116 T HA 0.316 4.664 4.350 -0.003 0.000 0.281 116 T C 1.147 175.865 174.700 0.029 0.000 0.993 116 T CA 0.303 62.422 62.100 0.032 0.000 0.933 116 T CB 1.476 70.350 68.868 0.010 0.000 1.187 116 T HN 0.351 nan 8.240 nan 0.000 0.559 117 E N 0.081 120.294 120.200 0.021 0.000 2.106 117 E HA -0.059 4.289 4.350 -0.003 0.000 0.192 117 E C 1.705 178.327 176.600 0.036 0.000 0.984 117 E CA 1.460 57.873 56.400 0.022 0.000 0.806 117 E CB -0.399 29.311 29.700 0.017 0.000 0.750 117 E HN 0.710 nan 8.360 nan 0.000 0.458 118 N N -0.774 117.951 118.700 0.041 0.000 2.336 118 N HA 0.060 4.798 4.740 -0.003 0.000 0.189 118 N C 1.024 176.601 175.510 0.111 0.000 1.113 118 N CA 0.103 53.193 53.050 0.066 0.000 0.858 118 N CB 0.338 38.859 38.487 0.056 0.000 0.970 118 N HN -0.006 nan 8.380 nan 0.000 0.471 119 S N 0.493 116.252 115.700 0.099 0.000 2.368 119 S HA -0.111 4.358 4.470 -0.003 0.000 0.225 119 S C 2.101 176.816 174.600 0.191 0.000 1.030 119 S CA 1.300 59.599 58.200 0.165 0.000 0.999 119 S CB -0.429 62.846 63.200 0.124 0.000 0.844 119 S HN 0.547 nan 8.310 nan 0.000 0.459 120 G N 1.397 110.265 108.800 0.113 0.000 2.459 120 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.217 120 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.217 120 G C 1.433 176.388 174.900 0.093 0.000 1.183 120 G CA 1.356 46.504 45.100 0.081 0.000 0.776 120 G HN 0.409 nan 8.290 nan 0.000 0.552 121 K N -0.412 120.052 120.400 0.107 0.000 2.147 121 K HA -0.011 4.308 4.320 -0.003 0.000 0.205 121 K C 2.008 178.698 176.600 0.149 0.000 1.049 121 K CA 0.782 57.132 56.287 0.106 0.000 0.936 121 K CB -0.435 32.126 32.500 0.101 0.000 0.722 121 K HN 0.275 nan 8.250 nan 0.000 0.446 122 F N 0.408 120.385 119.950 0.046 0.000 2.051 122 F HA -0.188 4.337 4.527 -0.003 0.000 0.296 122 F C 1.870 177.703 175.800 0.054 0.000 1.122 122 F CA 1.774 59.810 58.000 0.060 0.000 1.201 122 F CB -0.766 38.280 39.000 0.077 0.000 0.978 122 F HN -0.068 nan 8.300 nan 0.000 0.472 123 V N -0.311 119.581 119.914 -0.038 0.000 2.427 123 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 123 V C 2.309 178.328 176.094 -0.125 0.000 1.051 123 V CA 2.184 64.391 62.300 -0.156 0.000 1.048 123 V CB -1.352 30.468 31.823 -0.005 0.000 0.666 123 V HN 0.503 nan 8.190 nan 0.000 0.456 124 N N 2.391 121.060 118.700 -0.052 0.000 2.036 124 N HA -0.127 4.611 4.740 -0.003 0.000 0.195 124 N C 1.950 177.422 175.510 -0.065 0.000 1.037 124 N CA 2.587 55.612 53.050 -0.042 0.000 0.855 124 N CB -1.109 37.375 38.487 -0.006 0.000 1.033 124 N HN 0.585 nan 8.380 nan 0.000 0.423 125 G N 0.311 109.072 108.800 -0.066 0.000 2.440 125 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.218 125 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.218 125 G C 1.893 176.732 174.900 -0.101 0.000 1.154 125 G CA 1.247 46.311 45.100 -0.060 0.000 0.767 125 G HN 0.299 nan 8.290 nan 0.000 0.552 126 I N 0.484 120.937 120.570 -0.195 0.000 2.406 126 I HA 0.128 4.296 4.170 -0.003 0.000 0.249 126 I C 2.851 178.846 176.117 -0.203 0.000 1.122 126 I CA 0.449 61.629 61.300 -0.199 0.000 1.431 126 I CB -0.738 37.073 38.000 -0.315 0.000 1.087 126 I HN 0.258 nan 8.210 nan 0.000 0.424 127 L N -0.172 120.945 121.223 -0.177 0.000 2.093 127 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 127 L C 2.329 179.112 176.870 -0.145 0.000 1.085 127 L CA 1.329 56.074 54.840 -0.158 0.000 0.755 127 L CB -0.819 41.173 42.059 -0.110 0.000 0.904 127 L HN 0.247 nan 8.230 nan 0.000 0.435 128 D N 0.228 120.564 120.400 -0.107 0.000 2.133 128 D HA -0.175 4.463 4.640 -0.003 0.000 0.195 128 D C 2.373 178.629 176.300 -0.074 0.000 0.997 128 D CA 1.219 55.178 54.000 -0.070 0.000 0.840 128 D CB -0.027 40.751 40.800 -0.037 0.000 0.947 128 D HN 0.211 nan 8.370 nan 0.000 0.452 129 R N 0.073 120.507 120.500 -0.111 0.000 2.066 129 R HA -0.046 4.293 4.340 -0.003 0.000 0.232 129 R C 2.544 178.653 176.300 -0.319 0.000 1.131 129 R CA 0.877 56.903 56.100 -0.123 0.000 0.955 129 R CB -0.488 29.794 30.300 -0.031 0.000 0.851 129 R HN 0.154 nan 8.270 nan 0.000 0.432 130 I N 0.600 120.846 120.570 -0.540 0.000 2.286 130 I HA -0.172 3.996 4.170 -0.003 0.000 0.248 130 I C 2.699 178.711 176.117 -0.176 0.000 1.115 130 I CA 1.140 62.109 61.300 -0.551 0.000 1.392 130 I CB -1.183 36.522 38.000 -0.491 0.000 1.065 130 I HN 0.399 nan 8.210 nan 0.000 0.418 131 A N 0.109 122.851 122.820 -0.131 0.000 1.877 131 A HA -0.278 4.041 4.320 -0.003 0.000 0.216 131 A C 2.345 179.985 177.584 0.093 0.000 1.186 131 A CA 2.084 54.081 52.037 -0.067 0.000 0.620 131 A CB -0.722 18.206 19.000 -0.121 0.000 0.822 131 A HN 0.557 nan 8.150 nan 0.000 0.443 132 K N -0.390 120.083 120.400 0.123 0.000 2.113 132 K HA -0.207 4.111 4.320 -0.003 0.000 0.208 132 K C 1.620 178.315 176.600 0.157 0.000 1.047 132 K CA 2.017 58.439 56.287 0.226 0.000 0.928 132 K CB -0.127 32.442 32.500 0.116 0.000 0.716 132 K HN 0.640 nan 8.250 nan 0.000 0.446 133 E N -2.315 117.948 120.200 0.104 0.000 2.473 133 E HA 0.004 4.353 4.350 -0.003 0.000 0.204 133 E C 0.660 177.161 176.600 -0.165 0.000 0.994 133 E CA 0.255 56.666 56.400 0.019 0.000 0.945 133 E CB 0.533 30.317 29.700 0.140 0.000 0.990 133 E HN 0.412 nan 8.360 nan 0.000 0.493 134 H N -1.065 118.020 119.070 0.025 0.000 3.643 134 H HA 0.324 4.879 4.556 -0.002 0.000 0.256 134 H C 0.027 175.325 175.328 -0.051 0.000 1.107 134 H CA 0.176 56.215 56.048 -0.016 0.000 1.175 134 H CB 0.916 30.653 29.762 -0.041 0.000 1.519 134 H HN 0.001 nan 8.280 nan 0.000 0.565 135 A N 2.357 125.218 122.820 0.068 0.000 2.511 135 A HA 0.245 4.563 4.320 -0.003 0.000 0.242 135 A C -2.136 175.486 177.584 0.064 0.000 1.069 135 A CA -0.934 51.091 52.037 -0.020 0.000 0.763 135 A CB -0.180 18.738 19.000 -0.136 0.000 1.001 135 A HN 0.046 nan 8.150 nan 0.000 0.498 136 P HA 0.004 nan 4.420 nan 0.000 0.264 136 P C 0.535 177.925 177.300 0.149 0.000 1.183 136 P CA -0.059 63.052 63.100 0.019 0.000 0.763 136 P CB 0.468 32.141 31.700 -0.045 0.000 0.807 137 K N 2.872 123.363 120.400 0.151 0.000 2.209 137 K HA -0.163 4.155 4.320 -0.003 0.000 0.204 137 K C 1.355 178.103 176.600 0.247 0.000 1.048 137 K CA 1.631 58.046 56.287 0.213 0.000 0.940 137 K CB -0.213 32.294 32.500 0.011 0.000 0.729 137 K HN 0.532 nan 8.250 nan 0.000 0.451 138 E N 0.785 121.059 120.200 0.123 0.000 2.204 138 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 138 E C 1.799 178.447 176.600 0.080 0.000 0.989 138 E CA 0.887 57.337 56.400 0.082 0.000 0.824 138 E CB -0.083 29.637 29.700 0.035 0.000 0.756 138 E HN 0.221 nan 8.360 nan 0.000 0.477 139 K N 0.132 120.563 120.400 0.052 0.000 2.280 139 K HA -0.100 4.219 4.320 -0.003 0.000 0.202 139 K C 0.862 177.394 176.600 -0.114 0.000 1.047 139 K CA 0.737 56.982 56.287 -0.070 0.000 0.942 139 K CB -0.095 32.295 32.500 -0.183 0.000 0.739 139 K HN 0.093 nan 8.250 nan 0.000 0.457 140 F N 1.319 121.248 119.950 -0.034 0.000 2.641 140 F HA -0.046 4.480 4.527 -0.003 0.000 0.298 140 F C 1.968 177.755 175.800 -0.021 0.000 1.146 140 F CA 0.587 58.570 58.000 -0.028 0.000 1.464 140 F CB 0.109 39.091 39.000 -0.030 0.000 1.101 140 F HN 0.040 nan 8.300 nan 0.000 0.585 141 E N 0.263 120.533 120.200 0.116 0.000 2.285 141 E HA 0.036 4.384 4.350 -0.003 0.000 0.194 141 E C 1.171 177.786 176.600 0.025 0.000 0.997 141 E CA 0.353 56.791 56.400 0.062 0.000 0.845 141 E CB 0.007 29.734 29.700 0.045 0.000 0.782 141 E HN 0.348 nan 8.360 nan 0.000 0.491 142 L N 0.000 121.221 121.223 -0.003 0.000 2.949 142 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 142 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 142 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502