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 1rnn_1_E DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.014 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 1.726 121.937 120.200 0.018 0.000 2.292 2 E HA 0.253 4.605 4.350 0.003 0.000 0.272 2 E C -1.219 175.400 176.600 0.030 0.000 0.881 2 E CA -0.554 55.861 56.400 0.024 0.000 0.754 2 E CB 1.966 31.680 29.700 0.024 0.000 1.201 2 E HN 0.437 nan 8.360 nan 0.000 0.425 3 T N 0.375 114.950 114.554 0.034 0.000 2.802 3 T HA 0.275 4.626 4.350 0.003 0.000 0.305 3 T C 1.239 175.970 174.700 0.052 0.000 1.053 3 T CA 0.087 62.209 62.100 0.037 0.000 1.058 3 T CB 1.376 70.265 68.868 0.035 0.000 0.988 3 T HN 0.500 nan 8.240 nan 0.000 0.539 4 A N 1.091 123.943 122.820 0.052 0.000 1.930 4 A HA 0.229 4.551 4.320 0.003 0.000 0.217 4 A C 2.630 180.278 177.584 0.106 0.000 1.175 4 A CA 1.570 53.651 52.037 0.074 0.000 0.627 4 A CB -1.456 17.576 19.000 0.054 0.000 0.815 4 A HN 1.206 nan 8.150 nan 0.000 0.443 5 A N -0.216 122.649 122.820 0.074 0.000 1.930 5 A HA 0.241 4.563 4.320 0.003 0.000 0.217 5 A C 2.452 180.129 177.584 0.154 0.000 1.175 5 A CA 1.790 53.881 52.037 0.090 0.000 0.627 5 A CB -0.855 18.166 19.000 0.035 0.000 0.815 5 A HN 0.974 nan 8.150 nan 0.000 0.443 6 A N -0.028 122.856 122.820 0.106 0.000 1.930 6 A HA -0.115 4.207 4.320 0.003 0.000 0.217 6 A C 2.079 179.720 177.584 0.096 0.000 1.175 6 A CA 1.976 54.069 52.037 0.094 0.000 0.627 6 A CB -0.388 18.647 19.000 0.058 0.000 0.815 6 A HN 0.556 nan 8.150 nan 0.000 0.443 7 K N -1.184 119.276 120.400 0.100 0.000 2.057 7 K HA -0.131 4.191 4.320 0.003 0.000 0.206 7 K C 1.733 178.384 176.600 0.085 0.000 1.050 7 K CA 1.608 57.938 56.287 0.072 0.000 0.935 7 K CB -0.405 32.139 32.500 0.074 0.000 0.715 7 K HN 0.375 nan 8.250 nan 0.000 0.439 8 F N 2.006 121.992 119.950 0.059 0.000 2.102 8 F HA -0.165 4.364 4.527 0.003 0.000 0.298 8 F C 1.696 177.559 175.800 0.104 0.000 1.105 8 F CA 1.904 59.988 58.000 0.141 0.000 1.239 8 F CB -0.080 39.004 39.000 0.140 0.000 0.991 8 F HN 0.139 nan 8.300 nan 0.000 0.474 9 E N 0.004 120.318 120.200 0.190 0.000 2.077 9 E HA -0.260 4.092 4.350 0.003 0.000 0.193 9 E C 2.315 178.883 176.600 -0.053 0.000 0.989 9 E CA 1.287 57.728 56.400 0.070 0.000 0.800 9 E CB -0.335 29.453 29.700 0.147 0.000 0.746 9 E HN 0.418 nan 8.360 nan 0.000 0.452 10 R N 1.057 121.530 120.500 -0.045 0.000 2.081 10 R HA -0.175 4.167 4.340 0.003 0.000 0.235 10 R C 2.110 178.323 176.300 -0.144 0.000 1.131 10 R CA 1.596 57.660 56.100 -0.059 0.000 0.960 10 R CB 0.043 30.319 30.300 -0.040 0.000 0.856 10 R HN 0.214 nan 8.270 nan 0.000 0.436 11 Q N -1.358 118.243 119.800 -0.332 0.000 2.245 11 Q HA -0.088 4.254 4.340 0.003 0.000 0.201 11 Q C 0.983 176.367 176.000 -1.028 0.000 0.955 11 Q CA 0.876 56.284 55.803 -0.658 0.000 0.870 11 Q CB 0.348 28.529 28.738 -0.928 0.000 0.945 11 Q HN 0.601 nan 8.270 nan 0.000 0.461 12 H N -1.872 116.877 119.070 -0.535 0.000 3.170 12 H HA 0.250 4.808 4.556 0.003 0.000 0.264 12 H C 0.125 175.286 175.328 -0.278 0.000 1.113 12 H CA -0.001 55.668 56.048 -0.631 0.000 1.194 12 H CB 0.855 30.061 29.762 -0.925 0.000 1.553 12 H HN 0.096 nan 8.280 nan 0.000 0.538 13 M N 1.476 121.053 119.600 -0.039 0.000 2.157 13 M HA 0.192 4.674 4.480 0.003 0.000 0.354 13 M C -0.419 175.959 176.300 0.131 0.000 1.170 13 M CA -0.101 55.237 55.300 0.063 0.000 1.060 13 M CB 1.478 34.121 32.600 0.071 0.000 1.615 13 M HN -0.024 nan 8.290 nan 0.000 0.460 14 D N 1.244 121.719 120.400 0.126 0.000 2.621 14 D HA 0.287 4.929 4.640 0.003 0.000 0.274 14 D C 0.011 176.436 176.300 0.209 0.000 1.215 14 D CA -0.042 54.052 54.000 0.156 0.000 0.810 14 D CB 0.691 41.611 40.800 0.200 0.000 1.248 14 D HN 0.415 nan 8.370 nan 0.000 0.517 15 S N -0.536 115.247 115.700 0.138 0.000 2.562 15 S HA -0.083 4.389 4.470 0.003 0.000 0.221 15 S C 1.954 176.615 174.600 0.100 0.000 0.975 15 S CA 0.599 58.875 58.200 0.126 0.000 0.918 15 S CB 0.111 63.364 63.200 0.089 0.000 0.772 15 S HN 0.524 nan 8.310 nan 0.000 0.531 16 S N 0.664 116.418 115.700 0.089 0.000 2.453 16 S HA 0.017 4.489 4.470 0.003 0.000 0.231 16 S C 0.829 175.451 174.600 0.036 0.000 1.005 16 S CA 0.491 58.722 58.200 0.051 0.000 0.949 16 S CB -0.171 63.051 63.200 0.036 0.000 0.774 16 S HN 0.333 nan 8.310 nan 0.000 0.510 17 T N 0.827 115.412 114.554 0.052 0.000 2.887 17 T HA 0.508 4.860 4.350 0.003 0.000 0.288 17 T C 0.928 175.550 174.700 -0.131 0.000 1.021 17 T CA -0.109 61.960 62.100 -0.052 0.000 1.000 17 T CB 1.846 70.656 68.868 -0.096 0.000 1.034 17 T HN 0.262 nan 8.240 nan 0.000 0.467 18 S N 2.410 118.014 115.700 -0.159 0.000 2.461 18 S HA 0.531 5.003 4.470 0.003 0.000 0.228 18 S C 0.716 175.132 174.600 -0.306 0.000 1.005 18 S CA 0.260 58.375 58.200 -0.142 0.000 0.942 18 S CB -0.109 63.043 63.200 -0.081 0.000 0.776 18 S HN 1.252 nan 8.310 nan 0.000 0.514 19 A N -0.067 122.429 122.820 -0.539 0.000 2.569 19 A HA 0.713 5.035 4.320 0.003 0.000 0.292 19 A C -0.652 176.553 177.584 -0.632 0.000 1.032 19 A CA -0.518 51.139 52.037 -0.633 0.000 0.669 19 A CB 0.030 18.868 19.000 -0.271 0.000 1.290 19 A HN 1.013 nan 8.150 nan 0.000 0.422 20 A N 0.531 122.959 122.820 -0.653 0.000 2.425 20 A HA 0.605 4.927 4.320 0.003 0.000 0.249 20 A C 0.898 178.330 177.584 -0.254 0.000 1.084 20 A CA 0.632 52.308 52.037 -0.602 0.000 0.781 20 A CB 0.105 18.718 19.000 -0.645 0.000 1.019 20 A HN 1.351 nan 8.150 nan 0.000 0.490 21 S N 0.250 115.870 115.700 -0.133 0.000 2.748 21 S HA 0.093 4.565 4.470 0.003 0.000 0.241 21 S C 1.152 175.743 174.600 -0.015 0.000 1.064 21 S CA 0.540 58.702 58.200 -0.064 0.000 0.892 21 S CB -0.213 62.961 63.200 -0.043 0.000 0.810 21 S HN 1.079 nan 8.310 nan 0.000 0.555 22 S N 1.845 117.561 115.700 0.026 0.000 2.646 22 S HA 0.333 4.805 4.470 0.003 0.000 0.276 22 S C 0.951 175.592 174.600 0.068 0.000 1.222 22 S CA -0.080 58.145 58.200 0.041 0.000 1.014 22 S CB 1.360 64.589 63.200 0.047 0.000 0.991 22 S HN 0.333 nan 8.310 nan 0.000 0.533 23 S N 0.331 116.065 115.700 0.056 0.000 2.603 23 S HA 0.017 4.489 4.470 0.003 0.000 0.229 23 S C 0.994 175.648 174.600 0.090 0.000 0.972 23 S CA 0.180 58.423 58.200 0.071 0.000 0.935 23 S CB -0.714 62.517 63.200 0.051 0.000 0.769 23 S HN 0.768 nan 8.310 nan 0.000 0.536 24 N N -0.027 118.724 118.700 0.084 0.000 2.299 24 N HA 0.062 4.803 4.740 0.003 0.000 0.187 24 N C 1.041 176.589 175.510 0.063 0.000 1.099 24 N CA 0.080 53.170 53.050 0.066 0.000 0.867 24 N CB -0.088 38.419 38.487 0.034 0.000 0.974 24 N HN 0.552 nan 8.380 nan 0.000 0.477 25 Y N 1.457 121.744 120.300 -0.021 0.000 2.069 25 Y HA -0.356 4.197 4.550 0.004 0.000 0.278 25 Y C 2.481 178.338 175.900 -0.073 0.000 1.175 25 Y CA 1.820 59.886 58.100 -0.057 0.000 1.134 25 Y CB -0.524 37.904 38.460 -0.054 0.000 0.965 25 Y HN 0.080 nan 8.280 nan 0.000 0.498 26 c N 0.502 119.166 118.600 0.107 0.000 2.446 26 c HA -0.161 4.411 4.570 0.003 0.000 0.277 26 c C 2.435 176.469 174.090 -0.095 0.000 1.275 26 c CA 1.466 57.796 56.329 0.001 0.000 1.727 26 c CB -1.682 40.922 42.510 0.155 0.000 2.010 26 c HN 0.667 nan 8.230 nan 0.000 0.486 27 N N 0.276 118.993 118.700 0.027 0.000 2.120 27 N HA -0.194 4.548 4.740 0.003 0.000 0.188 27 N C 1.854 177.334 175.510 -0.050 0.000 1.024 27 N CA 1.209 54.301 53.050 0.070 0.000 0.852 27 N CB -0.169 38.372 38.487 0.089 0.000 1.003 27 N HN 0.642 nan 8.380 nan 0.000 0.424 28 Q N -0.101 119.618 119.800 -0.136 0.000 2.046 28 Q HA -0.035 4.307 4.340 0.003 0.000 0.200 28 Q C 1.951 177.783 176.000 -0.280 0.000 0.975 28 Q CA 1.100 56.790 55.803 -0.188 0.000 0.836 28 Q CB 0.047 28.651 28.738 -0.224 0.000 0.896 28 Q HN 0.366 nan 8.270 nan 0.000 0.428 29 M N -0.348 118.959 119.600 -0.489 0.000 2.200 29 M HA -0.061 4.420 4.480 0.003 0.000 0.265 29 M C 2.032 178.160 176.300 -0.287 0.000 1.066 29 M CA 1.197 56.142 55.300 -0.592 0.000 1.127 29 M CB -0.532 31.306 32.600 -1.270 0.000 1.379 29 M HN 0.315 nan 8.290 nan 0.000 0.420 30 M N -0.200 119.274 119.600 -0.210 0.000 2.213 30 M HA -0.164 4.317 4.480 0.003 0.000 0.263 30 M C 2.066 178.323 176.300 -0.071 0.000 1.062 30 M CA 1.425 56.643 55.300 -0.137 0.000 1.105 30 M CB -1.216 31.145 32.600 -0.398 0.000 1.385 30 M HN 0.136 nan 8.290 nan 0.000 0.417 31 K N 0.904 121.264 120.400 -0.067 0.000 2.007 31 K HA -0.058 4.264 4.320 0.003 0.000 0.206 31 K C 2.043 178.618 176.600 -0.043 0.000 1.047 31 K CA 1.819 58.092 56.287 -0.024 0.000 0.937 31 K CB -0.341 32.147 32.500 -0.020 0.000 0.718 31 K HN 0.267 nan 8.250 nan 0.000 0.438 32 S N -0.301 115.348 115.700 -0.084 0.000 2.515 32 S HA -0.004 4.468 4.470 0.003 0.000 0.231 32 S C 1.221 175.782 174.600 -0.065 0.000 0.987 32 S CA 0.275 58.426 58.200 -0.081 0.000 0.936 32 S CB -0.109 63.023 63.200 -0.114 0.000 0.766 32 S HN 0.188 nan 8.310 nan 0.000 0.528 33 R N 1.437 121.905 120.500 -0.052 0.000 2.507 33 R HA 0.291 4.633 4.340 0.003 0.000 0.298 33 R C -0.154 176.130 176.300 -0.028 0.000 0.999 33 R CA -0.066 56.018 56.100 -0.027 0.000 1.082 33 R CB -0.807 29.506 30.300 0.020 0.000 1.246 33 R HN 0.452 nan 8.270 nan 0.000 0.553 34 N N 1.063 119.750 118.700 -0.022 0.000 2.740 34 N HA -0.188 4.554 4.740 0.003 0.000 0.248 34 N C 0.286 175.787 175.510 -0.014 0.000 1.062 34 N CA 0.566 53.610 53.050 -0.010 0.000 0.704 34 N CB -1.450 37.031 38.487 -0.009 0.000 0.968 34 N HN 0.305 nan 8.380 nan 0.000 0.547 35 L N -0.447 120.764 121.223 -0.020 0.000 2.607 35 L HA 0.094 4.436 4.340 0.003 0.000 0.228 35 L C 1.650 178.533 176.870 0.021 0.000 1.123 35 L CA 0.995 55.817 54.840 -0.031 0.000 0.890 35 L CB 0.101 42.110 42.059 -0.084 0.000 1.103 35 L HN 0.273 nan 8.230 nan 0.000 0.468 36 T N -5.464 109.128 114.554 0.063 0.000 3.145 36 T HA 0.094 4.446 4.350 0.003 0.000 0.281 36 T C 1.335 176.133 174.700 0.164 0.000 1.003 36 T CA -0.402 61.785 62.100 0.144 0.000 0.901 36 T CB 0.437 69.433 68.868 0.214 0.000 1.112 36 T HN 0.052 nan 8.240 nan 0.000 0.535 37 K N 1.694 122.144 120.400 0.083 0.000 1.987 37 K HA -0.165 4.157 4.320 0.003 0.000 0.216 37 K C 1.161 177.801 176.600 0.066 0.000 1.051 37 K CA 2.233 58.569 56.287 0.082 0.000 0.942 37 K CB -0.047 32.470 32.500 0.029 0.000 0.722 37 K HN 0.175 nan 8.250 nan 0.000 0.444 38 D N -0.511 119.832 120.400 -0.094 0.000 2.389 38 D HA 0.046 4.688 4.640 0.003 0.000 0.206 38 D C -0.164 175.685 176.300 -0.752 0.000 1.055 38 D CA 0.312 54.170 54.000 -0.237 0.000 0.856 38 D CB 0.581 41.294 40.800 -0.144 0.000 0.957 38 D HN 0.215 nan 8.370 nan 0.000 0.509 39 R N -1.299 118.785 120.500 -0.694 0.000 2.764 39 R HA 0.361 4.703 4.340 0.003 0.000 0.276 39 R C -1.460 174.708 176.300 -0.221 0.000 1.021 39 R CA -0.781 54.850 56.100 -0.781 0.000 0.870 39 R CB -0.107 29.967 30.300 -0.376 0.000 1.293 39 R HN -0.205 nan 8.270 nan 0.000 0.469 40 c N 1.300 119.874 118.600 -0.044 0.000 2.281 40 c HA 0.483 5.055 4.570 0.003 0.000 0.336 40 c C 0.254 174.423 174.090 0.131 0.000 1.217 40 c CA -0.548 55.866 56.329 0.141 0.000 1.730 40 c CB -0.233 42.338 42.510 0.101 0.000 2.338 40 c HN 0.672 nan 8.230 nan 0.000 0.521 41 K N 5.125 125.625 120.400 0.168 0.000 2.416 41 K HA 0.082 4.404 4.320 0.003 0.000 0.283 41 K C -1.326 175.402 176.600 0.214 0.000 1.037 41 K CA -0.738 55.616 56.287 0.112 0.000 0.995 41 K CB 0.888 33.411 32.500 0.038 0.000 0.938 41 K HN 0.359 nan 8.250 nan 0.000 0.475 42 P HA -0.095 nan 4.420 nan 0.000 0.216 42 P C -0.314 177.093 177.300 0.179 0.000 1.153 42 P CA 0.645 63.829 63.100 0.139 0.000 0.844 42 P CB 0.252 31.992 31.700 0.066 0.000 0.787 43 V N -0.323 119.658 119.914 0.112 0.000 2.638 43 V HA 0.523 4.645 4.120 0.003 0.000 0.306 43 V C -0.719 175.362 176.094 -0.021 0.000 1.052 43 V CA -0.623 61.717 62.300 0.068 0.000 0.885 43 V CB 1.692 33.543 31.823 0.046 0.000 0.999 43 V HN -0.020 nan 8.190 nan 0.000 0.424 44 N N 1.398 120.036 118.700 -0.104 0.000 2.406 44 N HA 0.567 5.308 4.740 0.003 0.000 0.283 44 N C -1.089 174.180 175.510 -0.402 0.000 1.074 44 N CA -0.248 52.639 53.050 -0.273 0.000 0.916 44 N CB 2.304 40.552 38.487 -0.400 0.000 1.639 44 N HN 0.659 nan 8.380 nan 0.000 0.485 45 T N 2.610 116.827 114.554 -0.561 0.000 2.824 45 T HA 0.511 4.863 4.350 0.003 0.000 0.280 45 T C -0.875 173.366 174.700 -0.764 0.000 0.995 45 T CA -0.120 61.583 62.100 -0.661 0.000 1.009 45 T CB 0.295 68.494 68.868 -1.116 0.000 0.955 45 T HN 0.242 nan 8.240 nan 0.000 0.452 46 F N 1.520 121.298 119.950 -0.287 0.000 2.443 46 F HA 0.566 5.094 4.527 0.002 0.000 0.335 46 F C 0.003 175.533 175.800 -0.450 0.000 1.104 46 F CA -0.978 56.850 58.000 -0.287 0.000 1.013 46 F CB 1.495 40.416 39.000 -0.132 0.000 1.136 46 F HN 0.178 nan 8.300 nan 0.000 0.470 47 V N 3.366 123.157 119.914 -0.204 0.000 2.398 47 V HA 0.253 4.375 4.120 0.003 0.000 0.286 47 V C -0.195 175.752 176.094 -0.246 0.000 1.026 47 V CA -0.832 61.348 62.300 -0.200 0.000 0.868 47 V CB 1.159 32.992 31.823 0.017 0.000 0.982 47 V HN 0.641 nan 8.190 nan 0.000 0.443 48 H N 3.779 122.891 119.070 0.069 0.000 2.498 48 H HA 0.504 5.061 4.556 0.003 0.000 0.239 48 H C -0.256 175.098 175.328 0.044 0.000 1.586 48 H CA -0.228 55.848 56.048 0.046 0.000 1.164 48 H CB 0.352 30.113 29.762 -0.001 0.000 1.597 48 H HN 0.618 nan 8.280 nan 0.000 0.516 49 E N 0.720 120.990 120.200 0.118 0.000 2.433 49 E HA 0.233 4.585 4.350 0.003 0.000 0.273 49 E C -0.015 176.638 176.600 0.089 0.000 0.950 49 E CA -0.762 55.696 56.400 0.096 0.000 0.796 49 E CB 2.009 31.759 29.700 0.083 0.000 1.330 49 E HN 0.339 nan 8.360 nan 0.000 0.455 50 S N 0.168 115.913 115.700 0.074 0.000 2.584 50 S HA 0.042 4.514 4.470 0.003 0.000 0.270 50 S C 1.213 175.859 174.600 0.078 0.000 1.346 50 S CA -0.535 57.706 58.200 0.070 0.000 1.018 50 S CB 0.634 63.866 63.200 0.054 0.000 0.899 50 S HN 0.526 nan 8.310 nan 0.000 0.542 51 L N 2.200 123.471 121.223 0.080 0.000 2.042 51 L HA 0.002 4.343 4.340 0.003 0.000 0.210 51 L C 2.562 179.473 176.870 0.068 0.000 1.076 51 L CA 2.402 57.298 54.840 0.093 0.000 0.749 51 L CB -1.624 40.488 42.059 0.089 0.000 0.893 51 L HN 0.949 nan 8.230 nan 0.000 0.432 52 A N -0.907 121.943 122.820 0.050 0.000 1.908 52 A HA -0.231 4.091 4.320 0.003 0.000 0.218 52 A C 2.008 179.609 177.584 0.029 0.000 1.181 52 A CA 1.935 53.992 52.037 0.033 0.000 0.627 52 A CB -0.835 18.183 19.000 0.030 0.000 0.818 52 A HN 0.528 nan 8.150 nan 0.000 0.445 53 D N -0.554 119.870 120.400 0.040 0.000 2.178 53 D HA -0.065 4.577 4.640 0.003 0.000 0.202 53 D C 2.011 178.332 176.300 0.035 0.000 0.974 53 D CA 1.198 55.221 54.000 0.039 0.000 0.841 53 D CB -0.192 40.638 40.800 0.049 0.000 0.953 53 D HN 0.234 nan 8.370 nan 0.000 0.478 54 V N 0.575 120.522 119.914 0.055 0.000 2.379 54 V HA -0.193 3.929 4.120 0.003 0.000 0.245 54 V C 2.353 178.441 176.094 -0.011 0.000 1.044 54 V CA 1.345 63.682 62.300 0.062 0.000 1.036 54 V CB -0.449 31.471 31.823 0.162 0.000 0.664 54 V HN 0.167 nan 8.190 nan 0.000 0.453 55 Q N -0.035 119.752 119.800 -0.021 0.000 2.170 55 Q HA -0.131 4.210 4.340 0.003 0.000 0.203 55 Q C 2.321 178.265 176.000 -0.094 0.000 0.976 55 Q CA 1.527 57.280 55.803 -0.083 0.000 0.858 55 Q CB -0.368 28.339 28.738 -0.051 0.000 0.907 55 Q HN 0.675 nan 8.270 nan 0.000 0.433 56 A N 0.225 123.011 122.820 -0.056 0.000 2.067 56 A HA -0.095 4.227 4.320 0.003 0.000 0.219 56 A C 2.155 179.677 177.584 -0.104 0.000 1.158 56 A CA 0.833 52.836 52.037 -0.057 0.000 0.661 56 A CB -0.324 18.666 19.000 -0.016 0.000 0.801 56 A HN 0.212 nan 8.150 nan 0.000 0.452 57 V N -1.077 118.766 119.914 -0.118 0.000 2.720 57 V HA -0.269 3.853 4.120 0.003 0.000 0.256 57 V C 2.199 178.150 176.094 -0.239 0.000 1.082 57 V CA 1.637 63.845 62.300 -0.152 0.000 1.101 57 V CB -1.091 30.669 31.823 -0.105 0.000 0.693 57 V HN 0.708 nan 8.190 nan 0.000 0.479 58 c N 0.713 119.115 118.600 -0.331 0.000 2.466 58 c HA -0.005 4.567 4.570 0.003 0.000 0.283 58 c C 2.317 175.963 174.090 -0.740 0.000 1.472 58 c CA 1.042 56.984 56.329 -0.645 0.000 1.765 58 c CB -1.519 40.705 42.510 -0.477 0.000 1.724 58 c HN 0.722 nan 8.230 nan 0.000 0.560 59 S N -1.545 113.930 115.700 -0.374 0.000 2.754 59 S HA 0.257 4.729 4.470 0.003 0.000 0.247 59 S C 0.171 174.704 174.600 -0.112 0.000 1.031 59 S CA -0.448 57.623 58.200 -0.215 0.000 1.014 59 S CB 0.006 63.148 63.200 -0.097 0.000 0.918 59 S HN 0.679 nan 8.310 nan 0.000 0.519 60 Q N 0.983 120.674 119.800 -0.181 0.000 2.997 60 Q HA 0.440 4.782 4.340 0.003 0.000 0.195 60 Q C -0.638 175.292 176.000 -0.116 0.000 1.138 60 Q CA -0.949 54.624 55.803 -0.382 0.000 0.552 60 Q CB 0.133 28.371 28.738 -0.833 0.000 4.881 60 Q HN 0.163 nan 8.270 nan 0.000 0.330 61 K N 2.320 122.571 120.400 -0.247 0.000 2.363 61 K HA 0.019 4.341 4.320 0.003 0.000 0.289 61 K C -0.526 176.085 176.600 0.018 0.000 1.063 61 K CA 0.289 56.591 56.287 0.024 0.000 0.967 61 K CB -0.250 32.267 32.500 0.027 0.000 0.987 61 K HN 0.388 nan 8.250 nan 0.000 0.473 62 N N 4.021 122.717 118.700 -0.007 0.000 2.452 62 N HA 0.159 4.900 4.740 0.003 0.000 0.266 62 N C -0.754 174.609 175.510 -0.245 0.000 1.175 62 N CA -0.259 52.602 53.050 -0.317 0.000 0.945 62 N CB 0.493 38.869 38.487 -0.185 0.000 1.063 62 N HN 0.355 nan 8.380 nan 0.000 0.472 63 V N 0.363 120.089 119.914 -0.314 0.000 3.130 63 V HA 0.798 4.919 4.120 0.003 0.000 0.310 63 V C -0.067 175.911 176.094 -0.192 0.000 1.158 63 V CA -1.269 60.917 62.300 -0.190 0.000 1.029 63 V CB 0.977 32.712 31.823 -0.146 0.000 1.057 63 V HN 0.671 nan 8.190 nan 0.000 0.436 64 A N 0.548 123.292 122.820 -0.126 0.000 2.407 64 A HA 0.592 4.914 4.320 0.003 0.000 0.248 64 A C 0.429 177.959 177.584 -0.090 0.000 1.082 64 A CA -0.090 51.886 52.037 -0.102 0.000 0.785 64 A CB -0.018 18.941 19.000 -0.067 0.000 1.020 64 A HN 1.160 nan 8.150 nan 0.000 0.489 65 c N 0.815 119.370 118.600 -0.075 0.000 2.480 65 c HA 0.252 4.824 4.570 0.003 0.000 0.358 65 c C 2.071 176.146 174.090 -0.025 0.000 1.309 65 c CA -0.467 55.836 56.329 -0.043 0.000 2.465 65 c CB 0.376 42.865 42.510 -0.034 0.000 2.379 65 c HN 1.052 nan 8.230 nan 0.000 0.642 66 K N 1.356 121.759 120.400 0.004 0.000 2.209 66 K HA -0.141 4.181 4.320 0.003 0.000 0.204 66 K C 1.583 178.181 176.600 -0.002 0.000 1.048 66 K CA 1.583 57.874 56.287 0.008 0.000 0.940 66 K CB -0.120 32.400 32.500 0.034 0.000 0.729 66 K HN 0.730 nan 8.250 nan 0.000 0.451 67 N N -0.431 118.261 118.700 -0.012 0.000 2.521 67 N HA -0.036 4.705 4.740 0.003 0.000 0.188 67 N C 1.056 176.549 175.510 -0.028 0.000 1.146 67 N CA 1.173 54.208 53.050 -0.025 0.000 0.893 67 N CB 0.373 38.831 38.487 -0.049 0.000 0.975 67 N HN 0.233 nan 8.380 nan 0.000 0.451 68 G N -0.676 108.106 108.800 -0.029 0.000 2.217 68 G HA2 -0.310 3.652 3.960 0.003 0.000 0.246 68 G HA3 -0.310 3.652 3.960 0.003 0.000 0.246 68 G C -0.112 174.766 174.900 -0.038 0.000 0.990 68 G CA 0.248 45.330 45.100 -0.031 0.000 0.627 68 G HN 0.518 nan 8.290 nan 0.000 0.522 69 Q N 0.330 120.103 119.800 -0.044 0.000 2.443 69 Q HA 0.474 4.815 4.340 0.003 0.000 0.232 69 Q C 1.071 177.036 176.000 -0.058 0.000 1.026 69 Q CA 0.835 56.611 55.803 -0.045 0.000 0.924 69 Q CB 0.437 29.146 28.738 -0.049 0.000 1.256 69 Q HN 0.425 nan 8.270 nan 0.000 0.519 70 T N -2.413 112.108 114.554 -0.056 0.000 3.269 70 T HA 0.138 4.489 4.350 0.003 0.000 0.269 70 T C 0.107 174.738 174.700 -0.115 0.000 0.993 70 T CA -0.423 61.624 62.100 -0.089 0.000 0.909 70 T CB -0.868 67.957 68.868 -0.072 0.000 1.115 70 T HN 0.712 nan 8.240 nan 0.000 0.543 71 N N -0.362 118.290 118.700 -0.080 0.000 2.380 71 N HA 0.318 5.059 4.740 0.003 0.000 0.255 71 N C -0.345 175.099 175.510 -0.110 0.000 1.158 71 N CA -0.613 52.428 53.050 -0.015 0.000 0.878 71 N CB 0.018 38.573 38.487 0.114 0.000 1.138 71 N HN 0.174 nan 8.380 nan 0.000 0.509 72 c N 0.620 119.027 118.600 -0.321 0.000 2.366 72 c HA 0.498 5.070 4.570 0.003 0.000 0.345 72 c C -0.888 172.798 174.090 -0.673 0.000 1.209 72 c CA -0.345 55.808 56.329 -0.293 0.000 2.050 72 c CB -0.380 42.029 42.510 -0.168 0.000 2.359 72 c HN 0.435 nan 8.230 nan 0.000 0.527 73 Y N 1.073 121.305 120.300 -0.114 0.000 2.421 73 Y HA 0.467 5.019 4.550 0.003 0.000 0.339 73 Y C -0.037 175.765 175.900 -0.163 0.000 0.996 73 Y CA -0.437 57.586 58.100 -0.129 0.000 1.046 73 Y CB 1.182 39.559 38.460 -0.137 0.000 1.226 73 Y HN 0.623 nan 8.280 nan 0.000 0.445 74 Q N 2.351 122.119 119.800 -0.053 0.000 2.271 74 Q HA 0.514 4.855 4.340 0.003 0.000 0.258 74 Q C -0.500 175.436 176.000 -0.107 0.000 0.936 74 Q CA -0.847 54.907 55.803 -0.081 0.000 0.909 74 Q CB 1.248 29.930 28.738 -0.094 0.000 1.253 74 Q HN 0.798 nan 8.270 nan 0.000 0.440 75 S N 3.080 118.756 115.700 -0.041 0.000 2.562 75 S HA 0.038 4.510 4.470 0.003 0.000 0.281 75 S C 0.357 175.015 174.600 0.096 0.000 1.333 75 S CA -0.319 57.861 58.200 -0.032 0.000 1.052 75 S CB 0.338 63.570 63.200 0.052 0.000 0.884 75 S HN 0.677 nan 8.310 nan 0.000 0.506 76 Y N 1.966 122.347 120.300 0.134 0.000 2.293 76 Y HA 0.049 4.601 4.550 0.003 0.000 0.291 76 Y C 1.841 177.886 175.900 0.242 0.000 1.137 76 Y CA 0.718 58.898 58.100 0.133 0.000 1.202 76 Y CB -0.764 37.745 38.460 0.081 0.000 0.990 76 Y HN 0.885 nan 8.280 nan 0.000 0.537 77 S N -1.236 114.670 115.700 0.343 0.000 2.726 77 S HA 0.549 5.020 4.470 0.003 0.000 0.308 77 S C 0.054 174.627 174.600 -0.044 0.000 1.115 77 S CA -0.551 57.757 58.200 0.181 0.000 0.965 77 S CB 1.655 64.917 63.200 0.103 0.000 1.145 77 S HN 0.189 nan 8.310 nan 0.000 0.532 78 T N -0.665 113.738 114.554 -0.252 0.000 2.882 78 T HA 0.636 4.988 4.350 0.003 0.000 0.287 78 T C -0.102 174.538 174.700 -0.099 0.000 1.014 78 T CA -0.632 61.276 62.100 -0.320 0.000 1.049 78 T CB 0.041 68.728 68.868 -0.302 0.000 1.001 78 T HN 0.674 nan 8.240 nan 0.000 0.525 79 M N 1.334 120.902 119.600 -0.055 0.000 2.593 79 M HA 0.389 4.871 4.480 0.003 0.000 0.290 79 M C -0.006 176.311 176.300 0.029 0.000 1.244 79 M CA -0.959 54.347 55.300 0.011 0.000 0.857 79 M CB 2.644 35.270 32.600 0.044 0.000 1.738 79 M HN 0.749 nan 8.290 nan 0.000 0.461 80 S N 2.339 118.075 115.700 0.060 0.000 2.488 80 S HA 0.539 5.011 4.470 0.003 0.000 0.278 80 S C -0.772 173.905 174.600 0.129 0.000 1.259 80 S CA -0.519 57.740 58.200 0.098 0.000 1.061 80 S CB -0.503 62.775 63.200 0.129 0.000 0.910 80 S HN 0.472 nan 8.310 nan 0.000 0.491 81 I N 2.030 122.661 120.570 0.103 0.000 3.074 81 I HA 0.722 4.894 4.170 0.003 0.000 0.310 81 I C -0.721 175.431 176.117 0.058 0.000 1.153 81 I CA -0.611 60.704 61.300 0.025 0.000 0.993 81 I CB 2.337 40.342 38.000 0.008 0.000 1.237 81 I HN 0.337 nan 8.210 nan 0.000 0.443 82 T N 2.104 116.667 114.554 0.016 0.000 2.847 82 T HA 0.311 4.663 4.350 0.003 0.000 0.291 82 T C -1.206 173.537 174.700 0.072 0.000 0.998 82 T CA -0.342 61.807 62.100 0.081 0.000 0.967 82 T CB 0.762 69.699 68.868 0.115 0.000 0.954 82 T HN 0.746 nan 8.240 nan 0.000 0.441 83 D N 2.278 122.708 120.400 0.050 0.000 2.249 83 D HA 0.284 4.926 4.640 0.003 0.000 0.246 83 D C -0.690 175.663 176.300 0.088 0.000 1.114 83 D CA -0.340 53.675 54.000 0.026 0.000 0.854 83 D CB 0.947 41.763 40.800 0.027 0.000 1.132 83 D HN 0.476 nan 8.370 nan 0.000 0.461 84 c N 4.618 123.264 118.600 0.076 0.000 2.301 84 c HA 0.530 5.102 4.570 0.003 0.000 0.323 84 c C 0.237 174.432 174.090 0.176 0.000 1.265 84 c CA -0.806 55.600 56.329 0.129 0.000 1.503 84 c CB 0.357 42.891 42.510 0.039 0.000 2.195 84 c HN 0.599 nan 8.230 nan 0.000 0.477 85 R N 2.026 122.685 120.500 0.267 0.000 2.561 85 R HA 0.362 4.704 4.340 0.003 0.000 0.297 85 R C -0.274 176.181 176.300 0.258 0.000 0.969 85 R CA -0.309 55.936 56.100 0.241 0.000 0.879 85 R CB 1.016 31.389 30.300 0.123 0.000 1.178 85 R HN 0.867 nan 8.270 nan 0.000 0.445 86 E N 2.050 122.332 120.200 0.137 0.000 2.413 86 E HA -0.012 4.340 4.350 0.003 0.000 0.263 86 E C -0.390 176.132 176.600 -0.131 0.000 1.015 86 E CA 0.116 56.360 56.400 -0.260 0.000 0.916 86 E CB 0.719 30.281 29.700 -0.230 0.000 0.947 86 E HN 0.657 nan 8.360 nan 0.000 0.440 87 T N 0.784 115.241 114.554 -0.162 0.000 2.849 87 T HA 0.268 4.620 4.350 0.003 0.000 0.284 87 T C 1.277 175.939 174.700 -0.065 0.000 1.004 87 T CA -0.360 61.697 62.100 -0.071 0.000 1.021 87 T CB 1.489 70.325 68.868 -0.053 0.000 1.013 87 T HN 0.510 nan 8.240 nan 0.000 0.527 88 G N 0.211 108.991 108.800 -0.034 0.000 2.443 88 G HA2 -0.148 3.814 3.960 0.003 0.000 0.219 88 G HA3 -0.148 3.814 3.960 0.003 0.000 0.219 88 G C 1.655 176.537 174.900 -0.030 0.000 1.131 88 G CA 0.765 45.850 45.100 -0.026 0.000 0.775 88 G HN 0.915 nan 8.290 nan 0.000 0.547 89 S N -0.231 115.448 115.700 -0.034 0.000 2.458 89 S HA 0.163 4.635 4.470 0.003 0.000 0.223 89 S C 1.422 175.997 174.600 -0.043 0.000 1.019 89 S CA 0.573 58.754 58.200 -0.032 0.000 0.937 89 S CB -0.207 62.977 63.200 -0.026 0.000 0.788 89 S HN 0.286 nan 8.310 nan 0.000 0.511 90 S N 3.030 118.688 115.700 -0.070 0.000 2.561 90 S HA 0.149 4.621 4.470 0.003 0.000 0.294 90 S C -0.336 174.233 174.600 -0.052 0.000 1.294 90 S CA -0.084 58.061 58.200 -0.091 0.000 1.055 90 S CB -0.131 62.957 63.200 -0.187 0.000 0.819 90 S HN 0.588 nan 8.310 nan 0.000 0.503 91 K N 4.342 124.724 120.400 -0.030 0.000 2.615 91 K HA 0.149 4.470 4.320 0.003 0.000 0.249 91 K C -1.273 175.348 176.600 0.035 0.000 0.977 91 K CA -0.782 55.510 56.287 0.008 0.000 0.833 91 K CB 0.276 32.772 32.500 -0.006 0.000 1.208 91 K HN 0.605 nan 8.250 nan 0.000 0.443 92 Y N 5.447 125.730 120.300 -0.027 0.000 2.810 92 Y HA 0.011 4.561 4.550 -0.000 0.000 0.332 92 Y C -1.216 174.679 175.900 -0.009 0.000 1.243 92 Y CA -0.673 57.420 58.100 -0.012 0.000 1.537 92 Y CB 0.720 39.178 38.460 -0.003 0.000 1.265 92 Y HN 0.533 nan 8.280 nan 0.000 0.572 93 P HA 0.095 nan 4.420 nan 0.000 0.263 93 P C -0.965 176.178 177.300 -0.261 0.000 1.448 93 P CA 0.184 62.737 63.100 -0.911 0.000 0.983 93 P CB 0.272 31.339 31.700 -1.055 0.000 1.481 94 N N 0.762 119.377 118.700 -0.141 0.000 3.083 94 N HA 0.115 4.857 4.740 0.003 0.000 0.260 94 N C -0.337 175.157 175.510 -0.028 0.000 1.163 94 N CA -0.145 52.867 53.050 -0.064 0.000 1.060 94 N CB 0.105 38.555 38.487 -0.061 0.000 1.345 94 N HN 0.116 nan 8.380 nan 0.000 0.515 95 c N 1.325 119.934 118.600 0.016 0.000 2.585 95 c HA 0.659 5.231 4.570 0.003 0.000 0.406 95 c C 0.995 175.035 174.090 -0.083 0.000 1.312 95 c CA -0.696 55.619 56.329 -0.024 0.000 1.924 95 c CB -0.673 41.922 42.510 0.142 0.000 2.578 95 c HN 0.614 nan 8.230 nan 0.000 0.580 96 A N 3.394 126.055 122.820 -0.265 0.000 2.371 96 A HA 0.837 5.159 4.320 0.003 0.000 0.311 96 A C -1.448 175.914 177.584 -0.371 0.000 1.068 96 A CA -0.359 51.579 52.037 -0.165 0.000 0.744 96 A CB 0.755 19.704 19.000 -0.086 0.000 1.239 96 A HN 0.797 nan 8.150 nan 0.000 0.435 97 Y N 0.519 120.840 120.300 0.036 0.000 2.536 97 Y HA 0.550 5.102 4.550 0.002 0.000 0.347 97 Y C 0.265 176.195 175.900 0.050 0.000 1.000 97 Y CA -0.635 57.492 58.100 0.046 0.000 1.051 97 Y CB 2.246 40.743 38.460 0.060 0.000 1.259 97 Y HN 0.670 nan 8.280 nan 0.000 0.468 98 K N 1.438 121.960 120.400 0.204 0.000 2.213 98 K HA 0.439 4.761 4.320 0.003 0.000 0.270 98 K C -1.110 175.588 176.600 0.163 0.000 1.002 98 K CA -0.327 56.044 56.287 0.140 0.000 0.868 98 K CB 0.839 33.394 32.500 0.092 0.000 1.093 98 K HN 0.713 nan 8.250 nan 0.000 0.454 99 T N 3.079 117.718 114.554 0.142 0.000 2.767 99 T HA 0.234 4.586 4.350 0.003 0.000 0.288 99 T C -0.776 173.978 174.700 0.090 0.000 0.963 99 T CA -0.262 61.923 62.100 0.142 0.000 1.019 99 T CB 1.211 70.171 68.868 0.154 0.000 0.923 99 T HN 0.511 nan 8.240 nan 0.000 0.468 100 T N 3.710 118.312 114.554 0.080 0.000 2.864 100 T HA 0.351 4.702 4.350 0.003 0.000 0.299 100 T C -0.440 174.279 174.700 0.033 0.000 1.011 100 T CA -0.747 61.383 62.100 0.049 0.000 0.975 100 T CB 1.495 70.392 68.868 0.049 0.000 0.962 100 T HN 0.463 nan 8.240 nan 0.000 0.448 101 Q N 2.575 122.379 119.800 0.008 0.000 2.243 101 Q HA 0.753 5.095 4.340 0.003 0.000 0.252 101 Q C -0.848 175.155 176.000 0.006 0.000 0.909 101 Q CA -0.261 55.538 55.803 -0.008 0.000 0.922 101 Q CB 0.930 29.636 28.738 -0.054 0.000 1.215 101 Q HN 0.896 nan 8.270 nan 0.000 0.427 102 A N 3.872 126.703 122.820 0.018 0.000 2.564 102 A HA 0.626 4.947 4.320 0.003 0.000 0.291 102 A C -1.588 176.008 177.584 0.020 0.000 1.102 102 A CA -0.948 51.099 52.037 0.017 0.000 0.660 102 A CB 1.362 20.377 19.000 0.025 0.000 1.283 102 A HN 0.765 nan 8.150 nan 0.000 0.430 103 N N 1.290 119.993 118.700 0.006 0.000 2.518 103 N HA 0.447 5.189 4.740 0.003 0.000 0.254 103 N C -1.199 174.288 175.510 -0.038 0.000 0.979 103 N CA -0.234 52.809 53.050 -0.012 0.000 0.930 103 N CB 1.444 39.916 38.487 -0.023 0.000 1.152 103 N HN 0.575 nan 8.380 nan 0.000 0.505 104 K N 0.882 121.257 120.400 -0.041 0.000 2.469 104 K HA 0.398 4.719 4.320 0.003 0.000 0.268 104 K C -0.987 175.547 176.600 -0.110 0.000 1.027 104 K CA -0.811 55.438 56.287 -0.063 0.000 0.893 104 K CB 1.429 33.957 32.500 0.047 0.000 1.460 104 K HN 0.408 nan 8.250 nan 0.000 0.449 105 H N 0.517 119.615 119.070 0.046 0.000 2.551 105 H HA 0.316 4.873 4.556 0.003 0.000 0.358 105 H C 0.065 175.404 175.328 0.019 0.000 1.151 105 H CA -0.406 55.661 56.048 0.032 0.000 1.374 105 H CB 0.600 30.374 29.762 0.019 0.000 1.473 105 H HN 0.410 nan 8.280 nan 0.000 0.574 106 I N -0.339 120.292 120.570 0.102 0.000 2.750 106 I HA 0.557 4.729 4.170 0.003 0.000 0.308 106 I C -0.807 175.207 176.117 -0.172 0.000 1.016 106 I CA -0.993 60.285 61.300 -0.036 0.000 1.098 106 I CB 1.722 39.722 38.000 0.000 0.000 1.279 106 I HN 0.379 nan 8.210 nan 0.000 0.454 107 I N 4.902 125.235 120.570 -0.395 0.000 2.439 107 I HA 0.481 4.653 4.170 0.003 0.000 0.285 107 I C -0.502 175.314 176.117 -0.500 0.000 1.021 107 I CA -0.825 60.277 61.300 -0.330 0.000 1.091 107 I CB 1.922 39.785 38.000 -0.228 0.000 1.242 107 I HN 0.541 nan 8.210 nan 0.000 0.439 108 V N 2.628 122.359 119.914 -0.305 0.000 2.914 108 V HA 0.949 5.071 4.120 0.003 0.000 0.314 108 V C -0.105 175.931 176.094 -0.096 0.000 1.084 108 V CA -0.790 61.350 62.300 -0.267 0.000 0.963 108 V CB 1.741 33.407 31.823 -0.262 0.000 1.025 108 V HN 0.723 nan 8.190 nan 0.000 0.432 109 A N 1.887 124.691 122.820 -0.027 0.000 2.301 109 A HA 0.782 5.104 4.320 0.003 0.000 0.312 109 A C -0.120 177.394 177.584 -0.116 0.000 1.182 109 A CA -0.336 51.711 52.037 0.015 0.000 0.826 109 A CB 0.499 19.560 19.000 0.102 0.000 1.134 109 A HN 1.143 nan 8.150 nan 0.000 0.501 110 c N 1.175 119.672 118.600 -0.172 0.000 2.529 110 c HA 0.898 5.470 4.570 0.003 0.000 0.329 110 c C 0.250 174.016 174.090 -0.539 0.000 1.194 110 c CA -0.404 55.596 56.329 -0.548 0.000 1.779 110 c CB 1.192 43.040 42.510 -1.104 0.000 2.322 110 c HN 1.006 nan 8.230 nan 0.000 0.500 111 E N -0.469 119.426 120.200 -0.509 0.000 2.437 111 E HA 0.539 4.890 4.350 0.003 0.000 0.280 111 E C -0.029 176.582 176.600 0.018 0.000 1.044 111 E CA 0.154 56.489 56.400 -0.109 0.000 0.826 111 E CB 2.139 31.822 29.700 -0.029 0.000 1.358 111 E HN 1.278 nan 8.360 nan 0.000 0.459 112 G N 1.408 110.300 108.800 0.153 0.000 2.645 112 G HA2 -0.294 3.668 3.960 0.003 0.000 0.239 112 G HA3 -0.294 3.668 3.960 0.003 0.000 0.239 112 G C -0.570 174.422 174.900 0.154 0.000 1.331 112 G CA 0.161 45.335 45.100 0.122 0.000 0.890 112 G HN 0.623 nan 8.290 nan 0.000 0.572 113 N N 0.877 119.625 118.700 0.080 0.000 2.533 113 N HA 0.563 5.305 4.740 0.003 0.000 0.289 113 N C -1.901 173.631 175.510 0.037 0.000 1.103 113 N CA -0.885 52.200 53.050 0.060 0.000 0.877 113 N CB 1.416 39.924 38.487 0.034 0.000 1.419 113 N HN 0.742 nan 8.380 nan 0.000 0.517 114 P HA 0.015 nan 4.420 nan 0.000 0.270 114 P C -1.203 176.152 177.300 0.091 0.000 1.223 114 P CA -0.045 63.086 63.100 0.051 0.000 0.785 114 P CB 0.582 32.298 31.700 0.027 0.000 0.923 115 Y N 2.160 122.422 120.300 -0.064 0.000 2.539 115 Y HA 0.325 4.877 4.550 0.003 0.000 0.352 115 Y C 0.200 176.030 175.900 -0.117 0.000 1.004 115 Y CA -0.387 57.662 58.100 -0.086 0.000 1.278 115 Y CB -0.258 38.139 38.460 -0.105 0.000 1.136 115 Y HN 0.233 nan 8.280 nan 0.000 0.528 116 V N 4.033 123.794 119.914 -0.255 0.000 3.141 116 V HA 0.748 4.870 4.120 0.003 0.000 0.312 116 V C -2.905 172.932 176.094 -0.430 0.000 1.157 116 V CA -3.387 58.738 62.300 -0.293 0.000 1.041 116 V CB 1.899 33.624 31.823 -0.162 0.000 1.071 116 V HN 0.481 nan 8.190 nan 0.000 0.441 117 P HA 0.279 nan 4.420 nan 0.000 0.271 117 P C 0.397 177.251 177.300 -0.743 0.000 1.220 117 P CA 0.263 62.899 63.100 -0.772 0.000 0.768 117 P CB 0.948 31.931 31.700 -1.193 0.000 0.848 118 V N -0.219 119.445 119.914 -0.418 0.000 3.398 118 V HA 0.397 4.519 4.120 0.003 0.000 0.298 118 V C -0.014 176.208 176.094 0.213 0.000 1.496 118 V CA 0.189 62.441 62.300 -0.081 0.000 1.044 118 V CB -0.945 30.861 31.823 -0.027 0.000 0.880 118 V HN 0.633 nan 8.190 nan 0.000 0.443 119 H N -0.478 118.631 119.070 0.064 0.000 3.112 119 H HA 0.554 5.111 4.556 0.003 0.000 0.347 119 H C -2.173 173.293 175.328 0.229 0.000 1.188 119 H CA -0.731 55.470 56.048 0.254 0.000 1.240 119 H CB 1.778 31.598 29.762 0.097 0.000 1.920 119 H HN 0.097 nan 8.280 nan 0.000 0.535 120 F N 4.615 124.267 119.950 -0.498 0.000 2.371 120 F HA 0.230 4.759 4.527 0.003 0.000 0.363 120 F C 0.540 175.866 175.800 -0.791 0.000 1.122 120 F CA -0.215 57.434 58.000 -0.585 0.000 1.129 120 F CB 0.965 39.367 39.000 -0.997 0.000 1.173 120 F HN 0.811 nan 8.300 nan 0.000 0.489 121 D N 3.500 123.497 120.400 -0.671 0.000 2.197 121 D HA 0.350 4.992 4.640 0.003 0.000 0.212 121 D C -0.057 176.173 176.300 -0.116 0.000 0.963 121 D CA 1.274 55.114 54.000 -0.266 0.000 0.864 121 D CB 0.419 41.163 40.800 -0.094 0.000 1.009 121 D HN 0.590 nan 8.370 nan 0.000 0.479 122 A N -1.287 121.384 122.820 -0.247 0.000 2.515 122 A HA 0.568 4.890 4.320 0.003 0.000 0.292 122 A C -1.469 176.127 177.584 0.020 0.000 1.065 122 A CA -0.292 51.756 52.037 0.020 0.000 0.641 122 A CB 0.683 19.681 19.000 -0.004 0.000 1.306 122 A HN 0.178 nan 8.150 nan 0.000 0.441 123 S N -0.550 115.250 115.700 0.167 0.000 2.526 123 S HA 0.852 5.323 4.470 0.003 0.000 0.293 123 S C -0.618 174.047 174.600 0.109 0.000 1.092 123 S CA -0.542 57.757 58.200 0.164 0.000 0.980 123 S CB 1.367 64.710 63.200 0.237 0.000 1.048 123 S HN 1.473 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.986 119.914 0.120 0.000 2.409 124 V HA 0.000 4.122 4.120 0.003 0.000 0.244 124 V CA 0.000 62.372 62.300 0.120 0.000 1.235 124 V CB 0.000 31.872 31.823 0.082 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556