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 1rph_1_A 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 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 1.653 121.860 120.200 0.013 0.000 2.415 2 E HA 0.037 4.389 4.350 0.005 0.000 0.263 2 E C 0.167 176.778 176.600 0.018 0.000 0.995 2 E CA 0.317 56.726 56.400 0.016 0.000 0.915 2 E CB 0.640 30.350 29.700 0.017 0.000 0.951 2 E HN 0.541 nan 8.360 nan 0.000 0.449 3 T N 1.120 115.685 114.554 0.017 0.000 2.802 3 T HA 0.189 4.542 4.350 0.005 0.000 0.305 3 T C 1.204 175.916 174.700 0.021 0.000 1.053 3 T CA -0.145 61.964 62.100 0.015 0.000 1.058 3 T CB 1.431 70.305 68.868 0.009 0.000 0.988 3 T HN 0.484 nan 8.240 nan 0.000 0.539 4 A N 1.471 124.296 122.820 0.009 0.000 1.933 4 A HA 0.206 4.529 4.320 0.005 0.000 0.218 4 A C 2.673 180.272 177.584 0.025 0.000 1.175 4 A CA 1.704 53.745 52.037 0.007 0.000 0.628 4 A CB -1.497 17.471 19.000 -0.053 0.000 0.814 4 A HN 1.267 nan 8.150 nan 0.000 0.444 5 A N -0.261 122.559 122.820 0.001 0.000 1.930 5 A HA 0.214 4.536 4.320 0.005 0.000 0.217 5 A C 2.432 180.073 177.584 0.096 0.000 1.175 5 A CA 1.867 53.913 52.037 0.015 0.000 0.627 5 A CB -0.818 18.166 19.000 -0.027 0.000 0.815 5 A HN 1.003 nan 8.150 nan 0.000 0.443 6 A N -0.699 122.162 122.820 0.067 0.000 1.968 6 A HA -0.059 4.264 4.320 0.005 0.000 0.217 6 A C 2.126 179.755 177.584 0.075 0.000 1.169 6 A CA 1.592 53.669 52.037 0.068 0.000 0.638 6 A CB -0.319 18.704 19.000 0.038 0.000 0.812 6 A HN 0.422 nan 8.150 nan 0.000 0.446 7 K N -1.253 119.194 120.400 0.079 0.000 2.097 7 K HA -0.108 4.214 4.320 0.005 0.000 0.205 7 K C 1.755 178.400 176.600 0.077 0.000 1.050 7 K CA 1.346 57.668 56.287 0.057 0.000 0.938 7 K CB -0.306 32.234 32.500 0.066 0.000 0.718 7 K HN 0.466 nan 8.250 nan 0.000 0.442 8 F N 2.442 122.414 119.950 0.036 0.000 2.171 8 F HA -0.168 4.362 4.527 0.005 0.000 0.300 8 F C 1.831 177.680 175.800 0.082 0.000 1.090 8 F CA 1.628 59.708 58.000 0.134 0.000 1.293 8 F CB 0.065 39.147 39.000 0.137 0.000 1.013 8 F HN 0.107 nan 8.300 nan 0.000 0.486 9 E N -0.113 120.241 120.200 0.256 0.000 2.072 9 E HA -0.234 4.119 4.350 0.005 0.000 0.191 9 E C 2.321 178.921 176.600 0.001 0.000 0.985 9 E CA 1.168 57.657 56.400 0.150 0.000 0.801 9 E CB -0.286 29.506 29.700 0.154 0.000 0.750 9 E HN 0.375 nan 8.360 nan 0.000 0.452 10 R N 0.959 121.445 120.500 -0.025 0.000 2.075 10 R HA -0.163 4.180 4.340 0.005 0.000 0.232 10 R C 2.170 178.388 176.300 -0.137 0.000 1.126 10 R CA 1.568 57.637 56.100 -0.051 0.000 0.963 10 R CB 0.075 30.351 30.300 -0.041 0.000 0.858 10 R HN 0.209 nan 8.270 nan 0.000 0.435 11 Q N -1.296 118.297 119.800 -0.345 0.000 2.137 11 Q HA -0.106 4.236 4.340 0.005 0.000 0.198 11 Q C 1.515 176.892 176.000 -1.039 0.000 0.960 11 Q CA 0.987 56.359 55.803 -0.717 0.000 0.847 11 Q CB 0.171 28.313 28.738 -0.992 0.000 0.915 11 Q HN 0.578 nan 8.270 nan 0.000 0.448 12 H N -1.480 117.274 119.070 -0.528 0.000 2.729 12 H HA 0.222 4.781 4.556 0.005 0.000 0.263 12 H C 0.298 175.477 175.328 -0.249 0.000 0.961 12 H CA 0.169 55.826 56.048 -0.651 0.000 1.217 12 H CB 0.663 29.762 29.762 -1.105 0.000 1.447 12 H HN 0.118 nan 8.280 nan 0.000 0.496 13 M N 1.702 121.306 119.600 0.006 0.000 2.108 13 M HA 0.158 4.640 4.480 0.005 0.000 0.354 13 M C -0.364 176.011 176.300 0.124 0.000 1.229 13 M CA -0.189 55.165 55.300 0.090 0.000 1.081 13 M CB 1.030 33.695 32.600 0.108 0.000 1.606 13 M HN -0.017 nan 8.290 nan 0.000 0.467 14 D N 1.464 121.911 120.400 0.078 0.000 2.552 14 D HA 0.294 4.937 4.640 0.005 0.000 0.285 14 D C 0.129 176.505 176.300 0.126 0.000 1.206 14 D CA -0.054 53.985 54.000 0.066 0.000 0.826 14 D CB 0.687 41.505 40.800 0.030 0.000 1.179 14 D HN 0.423 nan 8.370 nan 0.000 0.508 15 S N -0.347 115.416 115.700 0.104 0.000 2.515 15 S HA -0.111 4.362 4.470 0.005 0.000 0.231 15 S C 1.914 176.577 174.600 0.106 0.000 0.987 15 S CA 0.746 59.013 58.200 0.111 0.000 0.936 15 S CB 0.022 63.272 63.200 0.083 0.000 0.766 15 S HN 0.536 nan 8.310 nan 0.000 0.528 16 S N 1.367 117.125 115.700 0.096 0.000 2.522 16 S HA -0.004 4.469 4.470 0.005 0.000 0.227 16 S C 0.893 175.531 174.600 0.064 0.000 0.986 16 S CA 0.364 58.603 58.200 0.064 0.000 0.929 16 S CB -0.542 62.683 63.200 0.043 0.000 0.769 16 S HN 0.554 nan 8.310 nan 0.000 0.529 17 T N -0.778 113.838 114.554 0.103 0.000 2.908 17 T HA 0.611 4.963 4.350 0.005 0.000 0.290 17 T C 0.834 175.514 174.700 -0.035 0.000 1.034 17 T CA -0.208 61.897 62.100 0.008 0.000 1.010 17 T CB 1.878 70.708 68.868 -0.063 0.000 1.068 17 T HN 0.118 nan 8.240 nan 0.000 0.481 18 S N 0.587 116.206 115.700 -0.136 0.000 2.446 18 S HA 0.526 4.999 4.470 0.005 0.000 0.225 18 S C 0.847 175.240 174.600 -0.346 0.000 1.016 18 S CA 0.041 58.163 58.200 -0.131 0.000 0.943 18 S CB -0.251 62.895 63.200 -0.090 0.000 0.786 18 S HN 1.501 nan 8.310 nan 0.000 0.508 19 A N 0.247 122.698 122.820 -0.614 0.000 2.599 19 A HA 0.742 5.064 4.320 0.005 0.000 0.294 19 A C -0.594 176.531 177.584 -0.766 0.000 1.055 19 A CA -0.498 51.091 52.037 -0.746 0.000 0.683 19 A CB 0.205 19.001 19.000 -0.340 0.000 1.278 19 A HN 0.978 nan 8.150 nan 0.000 0.412 20 A N 1.582 123.911 122.820 -0.820 0.000 2.524 20 A HA 0.426 4.749 4.320 0.005 0.000 0.271 20 A C 1.447 178.835 177.584 -0.328 0.000 1.097 20 A CA 0.662 52.241 52.037 -0.764 0.000 0.791 20 A CB -0.761 17.882 19.000 -0.595 0.000 1.028 20 A HN 2.042 nan 8.150 nan 0.000 0.518 21 S N 2.863 118.448 115.700 -0.193 0.000 2.349 21 S HA -0.073 4.400 4.470 0.005 0.000 0.216 21 S C 1.138 175.727 174.600 -0.019 0.000 1.033 21 S CA 1.141 59.304 58.200 -0.062 0.000 1.021 21 S CB -0.777 62.432 63.200 0.015 0.000 0.968 21 S HN 1.327 nan 8.310 nan 0.000 0.426 22 S N 0.889 116.611 115.700 0.038 0.000 2.766 22 S HA 0.568 5.041 4.470 0.005 0.000 0.307 22 S C 0.969 175.612 174.600 0.070 0.000 1.121 22 S CA -0.249 57.979 58.200 0.046 0.000 0.980 22 S CB 1.385 64.616 63.200 0.050 0.000 1.159 22 S HN 0.499 nan 8.310 nan 0.000 0.546 23 S N -0.041 115.696 115.700 0.062 0.000 2.507 23 S HA -0.061 4.411 4.470 0.005 0.000 0.235 23 S C 1.046 175.707 174.600 0.103 0.000 0.988 23 S CA 1.017 59.264 58.200 0.077 0.000 0.944 23 S CB -0.781 62.452 63.200 0.055 0.000 0.762 23 S HN 0.709 nan 8.310 nan 0.000 0.526 24 N N 0.163 118.921 118.700 0.095 0.000 2.424 24 N HA 0.144 4.887 4.740 0.005 0.000 0.178 24 N C 1.167 176.732 175.510 0.091 0.000 1.060 24 N CA 0.113 53.212 53.050 0.081 0.000 0.901 24 N CB -0.319 38.197 38.487 0.048 0.000 0.979 24 N HN 0.491 nan 8.380 nan 0.000 0.451 25 Y N 0.384 120.681 120.300 -0.004 0.000 2.139 25 Y HA -0.382 4.172 4.550 0.005 0.000 0.282 25 Y C 2.024 177.895 175.900 -0.048 0.000 1.179 25 Y CA 1.596 59.673 58.100 -0.038 0.000 1.161 25 Y CB -0.534 37.908 38.460 -0.031 0.000 0.970 25 Y HN 0.131 nan 8.280 nan 0.000 0.511 26 c N 0.322 118.971 118.600 0.081 0.000 2.457 26 c HA -0.105 4.467 4.570 0.005 0.000 0.278 26 c C 2.436 176.458 174.090 -0.114 0.000 1.309 26 c CA 1.354 57.670 56.329 -0.020 0.000 1.735 26 c CB -1.580 41.026 42.510 0.161 0.000 1.992 26 c HN 0.665 nan 8.230 nan 0.000 0.493 27 N N 0.086 118.806 118.700 0.033 0.000 2.188 27 N HA -0.158 4.585 4.740 0.005 0.000 0.184 27 N C 1.846 177.334 175.510 -0.038 0.000 1.018 27 N CA 1.027 54.136 53.050 0.097 0.000 0.858 27 N CB -0.104 38.450 38.487 0.111 0.000 0.989 27 N HN 0.615 nan 8.380 nan 0.000 0.426 28 Q N 0.064 119.796 119.800 -0.113 0.000 2.020 28 Q HA -0.038 4.305 4.340 0.005 0.000 0.202 28 Q C 1.926 177.765 176.000 -0.268 0.000 0.982 28 Q CA 1.181 56.882 55.803 -0.169 0.000 0.838 28 Q CB 0.039 28.670 28.738 -0.179 0.000 0.899 28 Q HN 0.348 nan 8.270 nan 0.000 0.423 29 M N -0.405 118.910 119.600 -0.475 0.000 2.319 29 M HA -0.036 4.446 4.480 0.005 0.000 0.265 29 M C 1.898 178.032 176.300 -0.277 0.000 1.068 29 M CA 1.030 55.978 55.300 -0.586 0.000 1.118 29 M CB -0.333 31.495 32.600 -1.287 0.000 1.395 29 M HN 0.329 nan 8.290 nan 0.000 0.435 30 M N -0.602 118.862 119.600 -0.226 0.000 2.296 30 M HA -0.138 4.345 4.480 0.005 0.000 0.265 30 M C 1.888 178.139 176.300 -0.081 0.000 1.064 30 M CA 1.331 56.534 55.300 -0.162 0.000 1.109 30 M CB -0.927 31.393 32.600 -0.466 0.000 1.396 30 M HN 0.192 nan 8.290 nan 0.000 0.430 31 K N 0.266 120.618 120.400 -0.079 0.000 2.067 31 K HA -0.033 4.290 4.320 0.005 0.000 0.203 31 K C 2.051 178.627 176.600 -0.041 0.000 1.048 31 K CA 1.416 57.686 56.287 -0.029 0.000 0.954 31 K CB 0.105 32.593 32.500 -0.020 0.000 0.737 31 K HN 0.313 nan 8.250 nan 0.000 0.444 32 S N 0.242 115.894 115.700 -0.080 0.000 2.515 32 S HA 0.009 4.481 4.470 0.005 0.000 0.231 32 S C 1.465 176.028 174.600 -0.061 0.000 0.987 32 S CA 0.499 58.654 58.200 -0.075 0.000 0.936 32 S CB 0.059 63.198 63.200 -0.102 0.000 0.766 32 S HN 0.116 nan 8.310 nan 0.000 0.528 33 R N 1.304 121.774 120.500 -0.050 0.000 2.393 33 R HA 0.288 4.631 4.340 0.005 0.000 0.244 33 R C -0.186 176.098 176.300 -0.025 0.000 0.920 33 R CA -0.047 56.039 56.100 -0.023 0.000 1.076 33 R CB -0.705 29.617 30.300 0.036 0.000 1.119 33 R HN 0.407 nan 8.270 nan 0.000 0.524 34 N N 0.506 119.194 118.700 -0.021 0.000 2.815 34 N HA -0.165 4.578 4.740 0.005 0.000 0.249 34 N C 0.331 175.835 175.510 -0.009 0.000 1.114 34 N CA 0.542 53.587 53.050 -0.008 0.000 0.717 34 N CB -1.549 36.932 38.487 -0.010 0.000 1.074 34 N HN 0.275 nan 8.380 nan 0.000 0.555 35 L N -0.202 121.012 121.223 -0.015 0.000 2.607 35 L HA 0.110 4.452 4.340 0.005 0.000 0.228 35 L C 1.668 178.559 176.870 0.034 0.000 1.123 35 L CA 1.147 55.973 54.840 -0.024 0.000 0.890 35 L CB 0.048 42.060 42.059 -0.079 0.000 1.103 35 L HN 0.256 nan 8.230 nan 0.000 0.468 36 T N -4.987 109.617 114.554 0.083 0.000 3.248 36 T HA 0.147 4.500 4.350 0.005 0.000 0.271 36 T C 1.304 176.140 174.700 0.227 0.000 1.005 36 T CA -0.421 61.790 62.100 0.185 0.000 0.902 36 T CB 0.359 69.358 68.868 0.218 0.000 1.102 36 T HN -0.049 nan 8.240 nan 0.000 0.548 37 K N 1.839 122.306 120.400 0.111 0.000 2.019 37 K HA 0.043 4.366 4.320 0.005 0.000 0.209 37 K C 2.372 179.034 176.600 0.103 0.000 1.032 37 K CA 1.772 58.124 56.287 0.110 0.000 0.947 37 K CB -0.742 31.782 32.500 0.040 0.000 0.757 37 K HN 0.553 nan 8.250 nan 0.000 0.444 38 D N 1.070 121.437 120.400 -0.055 0.000 2.249 38 D HA -0.044 4.599 4.640 0.005 0.000 0.205 38 D C 1.187 177.116 176.300 -0.618 0.000 0.962 38 D CA 0.549 54.431 54.000 -0.197 0.000 0.860 38 D CB 0.397 41.123 40.800 -0.124 0.000 0.955 38 D HN 0.062 nan 8.370 nan 0.000 0.505 39 R N -1.211 118.957 120.500 -0.555 0.000 2.781 39 R HA 0.431 4.774 4.340 0.005 0.000 0.269 39 R C -1.747 174.427 176.300 -0.210 0.000 1.025 39 R CA -0.420 55.307 56.100 -0.622 0.000 0.914 39 R CB 1.365 31.475 30.300 -0.317 0.000 1.236 39 R HN 0.271 nan 8.270 nan 0.000 0.465 40 c N 2.562 121.162 118.600 0.000 0.000 2.464 40 c HA 0.264 4.837 4.570 0.005 0.000 0.370 40 c C 0.645 174.801 174.090 0.109 0.000 1.267 40 c CA -0.413 56.014 56.329 0.163 0.000 1.781 40 c CB -0.458 42.140 42.510 0.146 0.000 2.431 40 c HN 0.566 nan 8.230 nan 0.000 0.556 41 K N 5.689 126.170 120.400 0.136 0.000 2.416 41 K HA 0.073 4.396 4.320 0.005 0.000 0.283 41 K C -1.199 175.510 176.600 0.181 0.000 1.037 41 K CA -0.721 55.623 56.287 0.095 0.000 0.995 41 K CB 0.882 33.401 32.500 0.033 0.000 0.938 41 K HN 0.434 nan 8.250 nan 0.000 0.475 42 P HA -0.030 nan 4.420 nan 0.000 0.221 42 P C -0.231 177.171 177.300 0.170 0.000 1.155 42 P CA 0.419 63.593 63.100 0.122 0.000 0.812 42 P CB 0.418 32.150 31.700 0.053 0.000 0.801 43 V N 0.303 120.285 119.914 0.113 0.000 2.686 43 V HA 0.499 4.622 4.120 0.005 0.000 0.306 43 V C -0.730 175.358 176.094 -0.010 0.000 1.065 43 V CA -0.525 61.819 62.300 0.074 0.000 0.894 43 V CB 1.754 33.608 31.823 0.051 0.000 1.004 43 V HN 0.028 nan 8.190 nan 0.000 0.424 44 N N 1.487 120.135 118.700 -0.087 0.000 2.405 44 N HA 0.601 5.344 4.740 0.005 0.000 0.274 44 N C -1.224 174.068 175.510 -0.363 0.000 1.170 44 N CA -0.288 52.609 53.050 -0.254 0.000 0.848 44 N CB 2.535 40.785 38.487 -0.395 0.000 1.629 44 N HN 0.591 nan 8.380 nan 0.000 0.481 45 T N 2.150 116.382 114.554 -0.536 0.000 2.797 45 T HA 0.523 4.876 4.350 0.005 0.000 0.279 45 T C -1.070 173.228 174.700 -0.669 0.000 0.991 45 T CA -0.151 61.587 62.100 -0.604 0.000 0.979 45 T CB 0.195 68.472 68.868 -0.985 0.000 0.943 45 T HN 0.245 nan 8.240 nan 0.000 0.444 46 F N 1.830 121.635 119.950 -0.242 0.000 2.443 46 F HA 0.572 5.101 4.527 0.004 0.000 0.335 46 F C 0.009 175.577 175.800 -0.387 0.000 1.104 46 F CA -0.999 56.846 58.000 -0.258 0.000 1.013 46 F CB 1.522 40.450 39.000 -0.119 0.000 1.136 46 F HN 0.174 nan 8.300 nan 0.000 0.470 47 V N 3.749 123.574 119.914 -0.148 0.000 2.384 47 V HA 0.232 4.354 4.120 0.005 0.000 0.287 47 V C -0.122 175.861 176.094 -0.186 0.000 1.020 47 V CA -0.782 61.446 62.300 -0.119 0.000 0.850 47 V CB 1.027 32.894 31.823 0.073 0.000 0.987 47 V HN 0.644 nan 8.190 nan 0.000 0.436 48 H N 3.902 123.025 119.070 0.088 0.000 2.540 48 H HA 0.417 4.976 4.556 0.004 0.000 0.264 48 H C -0.153 175.206 175.328 0.052 0.000 1.427 48 H CA -0.181 55.899 56.048 0.054 0.000 1.103 48 H CB 0.337 30.099 29.762 0.000 0.000 1.572 48 H HN 0.622 nan 8.280 nan 0.000 0.511 49 E N 0.777 121.054 120.200 0.129 0.000 2.299 49 E HA 0.210 4.562 4.350 0.005 0.000 0.265 49 E C 0.156 176.814 176.600 0.097 0.000 0.911 49 E CA -0.780 55.684 56.400 0.107 0.000 0.789 49 E CB 2.083 31.842 29.700 0.097 0.000 1.246 49 E HN 0.317 nan 8.360 nan 0.000 0.427 50 S N 0.601 116.350 115.700 0.080 0.000 2.573 50 S HA -0.020 4.453 4.470 0.005 0.000 0.277 50 S C 1.192 175.840 174.600 0.080 0.000 1.346 50 S CA -0.562 57.682 58.200 0.073 0.000 1.034 50 S CB 0.547 63.781 63.200 0.056 0.000 0.879 50 S HN 0.484 nan 8.310 nan 0.000 0.528 51 L N 2.697 123.968 121.223 0.081 0.000 2.012 51 L HA -0.034 4.309 4.340 0.005 0.000 0.210 51 L C 2.732 179.635 176.870 0.057 0.000 1.073 51 L CA 2.424 57.316 54.840 0.086 0.000 0.748 51 L CB -1.950 40.155 42.059 0.077 0.000 0.891 51 L HN 0.995 nan 8.230 nan 0.000 0.431 52 A N -0.930 121.915 122.820 0.041 0.000 1.892 52 A HA -0.280 4.043 4.320 0.005 0.000 0.218 52 A C 2.073 179.672 177.584 0.024 0.000 1.188 52 A CA 2.154 54.206 52.037 0.025 0.000 0.631 52 A CB -0.932 18.083 19.000 0.025 0.000 0.822 52 A HN 0.513 nan 8.150 nan 0.000 0.447 53 D N -0.764 119.659 120.400 0.039 0.000 2.178 53 D HA -0.065 4.577 4.640 0.005 0.000 0.202 53 D C 1.975 178.295 176.300 0.034 0.000 0.974 53 D CA 1.263 55.286 54.000 0.039 0.000 0.841 53 D CB -0.145 40.686 40.800 0.052 0.000 0.953 53 D HN 0.231 nan 8.370 nan 0.000 0.478 54 V N 0.437 120.384 119.914 0.054 0.000 2.591 54 V HA -0.150 3.973 4.120 0.005 0.000 0.249 54 V C 2.258 178.342 176.094 -0.016 0.000 1.053 54 V CA 1.126 63.463 62.300 0.061 0.000 1.068 54 V CB -0.390 31.528 31.823 0.159 0.000 0.689 54 V HN 0.166 nan 8.190 nan 0.000 0.462 55 Q N 0.221 120.002 119.800 -0.032 0.000 2.226 55 Q HA -0.114 4.228 4.340 0.005 0.000 0.204 55 Q C 2.364 178.299 176.000 -0.109 0.000 0.975 55 Q CA 1.520 57.265 55.803 -0.098 0.000 0.866 55 Q CB -0.359 28.339 28.738 -0.066 0.000 0.915 55 Q HN 0.669 nan 8.270 nan 0.000 0.440 56 A N 0.406 123.184 122.820 -0.069 0.000 2.015 56 A HA -0.104 4.219 4.320 0.005 0.000 0.219 56 A C 2.195 179.709 177.584 -0.116 0.000 1.163 56 A CA 0.921 52.917 52.037 -0.069 0.000 0.646 56 A CB -0.432 18.555 19.000 -0.023 0.000 0.806 56 A HN 0.218 nan 8.150 nan 0.000 0.448 57 V N -1.132 118.706 119.914 -0.127 0.000 2.982 57 V HA -0.278 3.845 4.120 0.005 0.000 0.265 57 V C 2.071 178.018 176.094 -0.245 0.000 1.122 57 V CA 1.598 63.805 62.300 -0.156 0.000 1.143 57 V CB -1.257 30.511 31.823 -0.092 0.000 0.726 57 V HN 0.700 nan 8.190 nan 0.000 0.507 58 c N 0.533 118.923 118.600 -0.350 0.000 2.576 58 c HA 0.072 4.645 4.570 0.005 0.000 0.267 58 c C 2.294 175.961 174.090 -0.706 0.000 1.364 58 c CA 0.831 56.751 56.329 -0.682 0.000 1.723 58 c CB -1.327 40.880 42.510 -0.505 0.000 1.778 58 c HN 0.733 nan 8.230 nan 0.000 0.572 59 S N -1.704 113.776 115.700 -0.366 0.000 2.730 59 S HA 0.235 4.707 4.470 0.005 0.000 0.244 59 S C 0.329 174.863 174.600 -0.110 0.000 1.022 59 S CA -0.377 57.711 58.200 -0.187 0.000 1.014 59 S CB 0.036 63.183 63.200 -0.089 0.000 0.963 59 S HN 0.665 nan 8.310 nan 0.000 0.540 60 Q N 1.062 120.748 119.800 -0.189 0.000 3.065 60 Q HA 0.437 4.780 4.340 0.005 0.000 0.207 60 Q C -0.625 175.291 176.000 -0.140 0.000 1.165 60 Q CA -0.840 54.693 55.803 -0.451 0.000 0.371 60 Q CB 0.108 28.318 28.738 -0.879 0.000 5.665 60 Q HN 0.121 nan 8.270 nan 0.000 0.313 61 K N 2.338 122.590 120.400 -0.247 0.000 2.310 61 K HA 0.061 4.383 4.320 0.005 0.000 0.290 61 K C -0.597 176.008 176.600 0.009 0.000 1.077 61 K CA 0.195 56.493 56.287 0.019 0.000 0.922 61 K CB -0.171 32.354 32.500 0.041 0.000 1.057 61 K HN 0.390 nan 8.250 nan 0.000 0.479 62 N N 4.019 122.711 118.700 -0.014 0.000 2.452 62 N HA 0.129 4.872 4.740 0.005 0.000 0.266 62 N C -0.689 174.668 175.510 -0.255 0.000 1.175 62 N CA -0.230 52.627 53.050 -0.321 0.000 0.945 62 N CB 0.508 38.898 38.487 -0.161 0.000 1.063 62 N HN 0.373 nan 8.380 nan 0.000 0.472 63 V N 0.949 120.661 119.914 -0.337 0.000 3.040 63 V HA 0.776 4.898 4.120 0.005 0.000 0.312 63 V C -0.059 175.917 176.094 -0.197 0.000 1.115 63 V CA -1.160 61.017 62.300 -0.205 0.000 0.998 63 V CB 1.143 32.873 31.823 -0.155 0.000 1.042 63 V HN 0.679 nan 8.190 nan 0.000 0.433 64 A N 2.021 124.766 122.820 -0.126 0.000 2.524 64 A HA 0.454 4.776 4.320 0.005 0.000 0.250 64 A C 0.632 178.157 177.584 -0.098 0.000 1.078 64 A CA 0.055 52.032 52.037 -0.100 0.000 0.761 64 A CB -0.816 18.143 19.000 -0.068 0.000 1.012 64 A HN 1.311 nan 8.150 nan 0.000 0.500 65 c N 2.459 121.005 118.600 -0.090 0.000 2.700 65 c HA 0.141 4.714 4.570 0.005 0.000 0.397 65 c C 2.099 176.157 174.090 -0.054 0.000 1.301 65 c CA -0.615 55.671 56.329 -0.071 0.000 2.219 65 c CB 0.068 42.546 42.510 -0.053 0.000 2.699 65 c HN 1.009 nan 8.230 nan 0.000 0.669 66 K N 1.548 121.919 120.400 -0.048 0.000 2.147 66 K HA -0.127 4.196 4.320 0.005 0.000 0.205 66 K C 1.645 178.225 176.600 -0.032 0.000 1.049 66 K CA 1.471 57.736 56.287 -0.037 0.000 0.936 66 K CB -0.216 32.265 32.500 -0.031 0.000 0.722 66 K HN 0.791 nan 8.250 nan 0.000 0.446 67 N N -0.431 118.248 118.700 -0.035 0.000 2.449 67 N HA -0.048 4.695 4.740 0.005 0.000 0.191 67 N C 0.986 176.480 175.510 -0.026 0.000 1.161 67 N CA 0.957 53.989 53.050 -0.031 0.000 0.863 67 N CB 0.603 39.067 38.487 -0.038 0.000 0.980 67 N HN 0.238 nan 8.380 nan 0.000 0.458 68 G N 0.332 109.115 108.800 -0.029 0.000 2.205 68 G HA2 -0.322 3.641 3.960 0.005 0.000 0.261 68 G HA3 -0.322 3.641 3.960 0.005 0.000 0.261 68 G C -0.000 174.884 174.900 -0.027 0.000 0.980 68 G CA 0.119 45.203 45.100 -0.027 0.000 0.632 68 G HN 0.496 nan 8.290 nan 0.000 0.533 69 Q N 0.070 119.856 119.800 -0.024 0.000 2.443 69 Q HA 0.474 4.817 4.340 0.005 0.000 0.232 69 Q C 1.276 177.254 176.000 -0.037 0.000 1.026 69 Q CA 0.884 56.676 55.803 -0.017 0.000 0.924 69 Q CB 0.435 29.174 28.738 0.001 0.000 1.256 69 Q HN 0.441 nan 8.270 nan 0.000 0.519 70 T N -2.138 112.395 114.554 -0.035 0.000 3.266 70 T HA 0.107 4.460 4.350 0.005 0.000 0.278 70 T C 0.134 174.780 174.700 -0.089 0.000 1.010 70 T CA -0.566 61.490 62.100 -0.072 0.000 0.909 70 T CB -0.210 68.625 68.868 -0.055 0.000 1.122 70 T HN 0.585 nan 8.240 nan 0.000 0.536 71 N N 0.410 119.082 118.700 -0.047 0.000 2.380 71 N HA 0.160 4.903 4.740 0.005 0.000 0.255 71 N C -0.537 174.925 175.510 -0.080 0.000 1.158 71 N CA -0.459 52.602 53.050 0.017 0.000 0.878 71 N CB -0.607 37.974 38.487 0.155 0.000 1.138 71 N HN 0.273 nan 8.380 nan 0.000 0.509 72 c N 0.893 119.315 118.600 -0.298 0.000 2.365 72 c HA 0.531 5.104 4.570 0.005 0.000 0.351 72 c C -0.623 173.068 174.090 -0.665 0.000 1.240 72 c CA -0.436 55.718 56.329 -0.292 0.000 2.062 72 c CB -0.679 41.723 42.510 -0.180 0.000 2.387 72 c HN 0.399 nan 8.230 nan 0.000 0.537 73 Y N 1.192 121.424 120.300 -0.113 0.000 2.391 73 Y HA 0.471 5.024 4.550 0.004 0.000 0.341 73 Y C 0.081 175.895 175.900 -0.143 0.000 0.965 73 Y CA -0.410 57.616 58.100 -0.123 0.000 1.067 73 Y CB 1.050 39.428 38.460 -0.136 0.000 1.199 73 Y HN 0.606 nan 8.280 nan 0.000 0.450 74 Q N 2.398 122.181 119.800 -0.028 0.000 2.290 74 Q HA 0.450 4.792 4.340 0.005 0.000 0.259 74 Q C -0.493 175.477 176.000 -0.049 0.000 0.941 74 Q CA -0.789 54.989 55.803 -0.043 0.000 0.912 74 Q CB 1.086 29.790 28.738 -0.057 0.000 1.244 74 Q HN 0.811 nan 8.270 nan 0.000 0.441 75 S N 3.293 119.001 115.700 0.013 0.000 2.562 75 S HA 0.054 4.527 4.470 0.005 0.000 0.281 75 S C 0.507 175.209 174.600 0.169 0.000 1.333 75 S CA -0.430 57.778 58.200 0.013 0.000 1.052 75 S CB 0.374 63.614 63.200 0.066 0.000 0.884 75 S HN 0.643 nan 8.310 nan 0.000 0.506 76 Y N 2.588 122.978 120.300 0.151 0.000 2.097 76 Y HA -0.064 4.489 4.550 0.005 0.000 0.282 76 Y C 2.052 178.088 175.900 0.226 0.000 1.152 76 Y CA 0.967 59.160 58.100 0.154 0.000 1.136 76 Y CB -1.250 37.266 38.460 0.092 0.000 0.975 76 Y HN 0.901 nan 8.280 nan 0.000 0.498 77 S N -0.697 115.180 115.700 0.296 0.000 2.738 77 S HA 0.438 4.911 4.470 0.005 0.000 0.284 77 S C 0.200 174.747 174.600 -0.089 0.000 1.146 77 S CA -0.452 57.828 58.200 0.134 0.000 0.997 77 S CB 1.250 64.501 63.200 0.085 0.000 1.081 77 S HN 0.287 nan 8.310 nan 0.000 0.553 78 T N -0.545 113.842 114.554 -0.279 0.000 2.899 78 T HA 0.550 4.902 4.350 0.005 0.000 0.295 78 T C -0.085 174.553 174.700 -0.102 0.000 1.033 78 T CA -0.599 61.301 62.100 -0.335 0.000 1.084 78 T CB -0.074 68.613 68.868 -0.301 0.000 0.979 78 T HN 0.639 nan 8.240 nan 0.000 0.532 79 M N 1.791 121.361 119.600 -0.050 0.000 2.530 79 M HA 0.386 4.869 4.480 0.005 0.000 0.307 79 M C 0.184 176.515 176.300 0.052 0.000 1.161 79 M CA -0.917 54.399 55.300 0.027 0.000 0.903 79 M CB 2.528 35.168 32.600 0.067 0.000 1.711 79 M HN 0.759 nan 8.290 nan 0.000 0.451 80 S N 2.870 118.620 115.700 0.083 0.000 2.505 80 S HA 0.593 5.065 4.470 0.005 0.000 0.276 80 S C -0.706 174.011 174.600 0.194 0.000 1.274 80 S CA -0.580 57.692 58.200 0.120 0.000 1.053 80 S CB -0.248 63.029 63.200 0.127 0.000 0.919 80 S HN 0.533 nan 8.310 nan 0.000 0.490 81 I N 1.833 122.510 120.570 0.178 0.000 2.865 81 I HA 0.695 4.868 4.170 0.005 0.000 0.302 81 I C -0.817 175.393 176.117 0.155 0.000 1.140 81 I CA -0.606 60.778 61.300 0.139 0.000 1.021 81 I CB 2.528 40.587 38.000 0.099 0.000 1.233 81 I HN 0.356 nan 8.210 nan 0.000 0.427 82 T N 2.669 117.304 114.554 0.135 0.000 2.809 82 T HA 0.324 4.677 4.350 0.005 0.000 0.284 82 T C -1.087 173.692 174.700 0.132 0.000 0.992 82 T CA -0.177 62.018 62.100 0.159 0.000 0.957 82 T CB 1.060 70.060 68.868 0.220 0.000 0.942 82 T HN 0.799 nan 8.240 nan 0.000 0.439 83 D N 1.690 122.149 120.400 0.099 0.000 2.277 83 D HA 0.403 5.046 4.640 0.005 0.000 0.249 83 D C -0.679 175.693 176.300 0.121 0.000 1.134 83 D CA -0.292 53.749 54.000 0.067 0.000 0.863 83 D CB 0.515 41.349 40.800 0.058 0.000 1.143 83 D HN 0.460 nan 8.370 nan 0.000 0.458 84 c N 4.339 122.998 118.600 0.097 0.000 2.345 84 c HA 0.694 5.267 4.570 0.005 0.000 0.323 84 c C -0.093 174.124 174.090 0.213 0.000 1.276 84 c CA -0.738 55.680 56.329 0.149 0.000 1.543 84 c CB 0.364 42.881 42.510 0.013 0.000 2.211 84 c HN 0.670 nan 8.230 nan 0.000 0.493 85 R N 1.810 122.519 120.500 0.348 0.000 2.533 85 R HA 0.278 4.621 4.340 0.005 0.000 0.288 85 R C -0.627 175.791 176.300 0.197 0.000 1.039 85 R CA -0.318 55.935 56.100 0.255 0.000 0.909 85 R CB 1.084 31.464 30.300 0.133 0.000 1.195 85 R HN 0.826 nan 8.270 nan 0.000 0.438 86 E N 1.783 121.996 120.200 0.022 0.000 2.442 86 E HA -0.034 4.318 4.350 0.005 0.000 0.262 86 E C 0.214 176.730 176.600 -0.141 0.000 1.004 86 E CA 0.643 56.859 56.400 -0.307 0.000 0.928 86 E CB 0.795 30.356 29.700 -0.231 0.000 0.937 86 E HN 0.645 nan 8.360 nan 0.000 0.446 87 T N -0.126 114.332 114.554 -0.160 0.000 2.833 87 T HA 0.212 4.565 4.350 0.005 0.000 0.312 87 T C 1.332 175.993 174.700 -0.065 0.000 1.085 87 T CA -0.286 61.771 62.100 -0.072 0.000 0.955 87 T CB 0.803 69.637 68.868 -0.057 0.000 1.353 87 T HN 0.473 nan 8.240 nan 0.000 0.544 88 G N 0.311 109.088 108.800 -0.039 0.000 2.394 88 G HA2 -0.118 3.844 3.960 0.005 0.000 0.215 88 G HA3 -0.118 3.844 3.960 0.005 0.000 0.215 88 G C 1.604 176.482 174.900 -0.036 0.000 1.165 88 G CA 0.649 45.730 45.100 -0.032 0.000 0.784 88 G HN 0.931 nan 8.290 nan 0.000 0.535 89 S N 0.046 115.723 115.700 -0.038 0.000 2.672 89 S HA 0.067 4.540 4.470 0.005 0.000 0.250 89 S C 0.993 175.559 174.600 -0.057 0.000 0.975 89 S CA 0.487 58.663 58.200 -0.039 0.000 0.971 89 S CB -0.255 62.926 63.200 -0.033 0.000 0.765 89 S HN 0.157 nan 8.310 nan 0.000 0.543 90 S N 1.943 117.598 115.700 -0.074 0.000 2.452 90 S HA 0.418 4.891 4.470 0.005 0.000 0.284 90 S C -0.395 174.176 174.600 -0.049 0.000 1.171 90 S CA -0.746 57.395 58.200 -0.099 0.000 1.064 90 S CB 0.459 63.549 63.200 -0.183 0.000 0.967 90 S HN 0.488 nan 8.310 nan 0.000 0.484 91 K N 4.919 125.299 120.400 -0.032 0.000 2.640 91 K HA 0.147 4.470 4.320 0.005 0.000 0.245 91 K C -1.566 175.046 176.600 0.019 0.000 0.962 91 K CA -0.626 55.662 56.287 0.001 0.000 0.896 91 K CB 0.824 33.313 32.500 -0.018 0.000 1.147 91 K HN 0.696 nan 8.250 nan 0.000 0.445 92 Y N 6.420 126.705 120.300 -0.025 0.000 2.632 92 Y HA 0.094 4.644 4.550 -0.000 0.000 0.329 92 Y C -1.592 174.304 175.900 -0.007 0.000 1.174 92 Y CA -0.910 57.183 58.100 -0.011 0.000 1.469 92 Y CB 1.014 39.472 38.460 -0.004 0.000 1.242 92 Y HN 0.535 nan 8.280 nan 0.000 0.540 93 P HA 0.111 nan 4.420 nan 0.000 0.261 93 P C -0.850 176.192 177.300 -0.431 0.000 1.268 93 P CA 0.499 62.833 63.100 -1.276 0.000 0.833 93 P CB 0.258 31.458 31.700 -0.833 0.000 1.231 94 N N 0.116 118.679 118.700 -0.228 0.000 3.271 94 N HA 0.135 4.878 4.740 0.005 0.000 0.303 94 N C -0.462 175.018 175.510 -0.050 0.000 1.415 94 N CA -0.392 52.597 53.050 -0.102 0.000 1.159 94 N CB -0.415 38.022 38.487 -0.085 0.000 1.432 94 N HN 0.067 nan 8.380 nan 0.000 0.521 95 c N 1.343 119.943 118.600 0.001 0.000 2.523 95 c HA 0.362 4.935 4.570 0.005 0.000 0.406 95 c C 1.079 175.135 174.090 -0.057 0.000 1.449 95 c CA -0.969 55.354 56.329 -0.010 0.000 1.588 95 c CB -1.648 40.970 42.510 0.180 0.000 2.514 95 c HN 0.528 nan 8.230 nan 0.000 0.606 96 A N 3.335 125.992 122.820 -0.271 0.000 2.374 96 A HA 0.796 5.119 4.320 0.005 0.000 0.305 96 A C -1.294 176.021 177.584 -0.450 0.000 1.053 96 A CA -0.419 51.500 52.037 -0.197 0.000 0.726 96 A CB 0.769 19.707 19.000 -0.104 0.000 1.229 96 A HN 0.784 nan 8.150 nan 0.000 0.431 97 Y N 0.783 121.104 120.300 0.035 0.000 2.446 97 Y HA 0.500 5.053 4.550 0.004 0.000 0.345 97 Y C 0.345 176.276 175.900 0.051 0.000 0.984 97 Y CA -0.562 57.566 58.100 0.047 0.000 1.058 97 Y CB 2.222 40.719 38.460 0.061 0.000 1.220 97 Y HN 0.699 nan 8.280 nan 0.000 0.455 98 K N 1.669 122.186 120.400 0.194 0.000 2.258 98 K HA 0.355 4.678 4.320 0.005 0.000 0.284 98 K C -0.912 175.794 176.600 0.177 0.000 1.051 98 K CA -0.202 56.171 56.287 0.143 0.000 0.923 98 K CB 0.576 33.134 32.500 0.097 0.000 1.046 98 K HN 0.684 nan 8.250 nan 0.000 0.474 99 T N 3.495 118.141 114.554 0.154 0.000 2.743 99 T HA 0.195 4.547 4.350 0.005 0.000 0.292 99 T C -0.830 173.934 174.700 0.106 0.000 0.972 99 T CA -0.406 61.791 62.100 0.161 0.000 0.967 99 T CB 1.098 70.072 68.868 0.176 0.000 0.926 99 T HN 0.509 nan 8.240 nan 0.000 0.459 100 T N 3.781 118.396 114.554 0.101 0.000 2.842 100 T HA 0.312 4.665 4.350 0.005 0.000 0.308 100 T C -0.100 174.633 174.700 0.055 0.000 1.041 100 T CA -0.755 61.385 62.100 0.067 0.000 0.964 100 T CB 1.219 70.127 68.868 0.066 0.000 0.972 100 T HN 0.486 nan 8.240 nan 0.000 0.460 101 Q N 2.773 122.587 119.800 0.023 0.000 2.304 101 Q HA 0.613 4.956 4.340 0.005 0.000 0.260 101 Q C -0.694 175.317 176.000 0.018 0.000 0.965 101 Q CA -0.102 55.702 55.803 0.002 0.000 0.898 101 Q CB 0.472 29.176 28.738 -0.056 0.000 1.196 101 Q HN 0.853 nan 8.270 nan 0.000 0.402 102 A N 4.257 127.098 122.820 0.035 0.000 2.593 102 A HA 0.643 4.966 4.320 0.005 0.000 0.290 102 A C -1.347 176.260 177.584 0.039 0.000 1.126 102 A CA -0.897 51.162 52.037 0.036 0.000 0.695 102 A CB 1.632 20.662 19.000 0.050 0.000 1.290 102 A HN 0.807 nan 8.150 nan 0.000 0.414 103 N N 0.789 119.504 118.700 0.025 0.000 2.573 103 N HA 0.438 5.180 4.740 0.005 0.000 0.262 103 N C -1.481 174.019 175.510 -0.017 0.000 1.029 103 N CA -0.142 52.913 53.050 0.008 0.000 0.882 103 N CB 1.408 39.890 38.487 -0.008 0.000 1.204 103 N HN 0.551 nan 8.380 nan 0.000 0.519 104 K N 0.502 120.892 120.400 -0.016 0.000 2.480 104 K HA 0.409 4.732 4.320 0.005 0.000 0.258 104 K C -0.650 175.906 176.600 -0.073 0.000 0.990 104 K CA -0.731 55.551 56.287 -0.008 0.000 0.857 104 K CB 1.905 34.459 32.500 0.089 0.000 1.384 104 K HN 0.328 nan 8.250 nan 0.000 0.446 105 H N 1.349 120.455 119.070 0.059 0.000 2.707 105 H HA 0.192 4.751 4.556 0.004 0.000 0.359 105 H C 0.074 175.422 175.328 0.035 0.000 1.113 105 H CA 0.047 56.124 56.048 0.047 0.000 1.422 105 H CB 0.565 30.348 29.762 0.034 0.000 1.443 105 H HN 0.482 nan 8.280 nan 0.000 0.591 106 I N 0.043 120.686 120.570 0.121 0.000 2.525 106 I HA 0.448 4.621 4.170 0.005 0.000 0.301 106 I C -0.598 175.448 176.117 -0.118 0.000 0.992 106 I CA -0.927 60.370 61.300 -0.005 0.000 1.162 106 I CB 1.253 39.284 38.000 0.052 0.000 1.332 106 I HN 0.243 nan 8.210 nan 0.000 0.458 107 I N 6.337 126.732 120.570 -0.291 0.000 2.362 107 I HA 0.489 4.662 4.170 0.005 0.000 0.289 107 I C -0.258 175.641 176.117 -0.362 0.000 0.994 107 I CA -0.640 60.510 61.300 -0.250 0.000 1.158 107 I CB 1.832 39.717 38.000 -0.193 0.000 1.315 107 I HN 0.555 nan 8.210 nan 0.000 0.451 108 V N 2.776 122.563 119.914 -0.212 0.000 2.823 108 V HA 0.940 5.062 4.120 0.005 0.000 0.312 108 V C 0.018 176.069 176.094 -0.071 0.000 1.072 108 V CA -0.976 61.216 62.300 -0.179 0.000 0.937 108 V CB 1.604 33.320 31.823 -0.180 0.000 1.013 108 V HN 0.748 nan 8.190 nan 0.000 0.430 109 A N 2.124 124.921 122.820 -0.038 0.000 2.331 109 A HA 0.711 5.034 4.320 0.005 0.000 0.283 109 A C -0.005 177.476 177.584 -0.171 0.000 1.142 109 A CA -0.249 51.781 52.037 -0.012 0.000 0.812 109 A CB 0.205 19.281 19.000 0.126 0.000 1.074 109 A HN 1.118 nan 8.150 nan 0.000 0.497 110 c N 1.539 120.017 118.600 -0.204 0.000 2.493 110 c HA 0.852 5.425 4.570 0.005 0.000 0.326 110 c C 0.215 173.940 174.090 -0.608 0.000 1.200 110 c CA -0.403 55.555 56.329 -0.618 0.000 1.739 110 c CB 0.929 42.752 42.510 -1.144 0.000 2.300 110 c HN 0.990 nan 8.230 nan 0.000 0.500 111 E N -0.191 119.665 120.200 -0.574 0.000 2.423 111 E HA 0.623 4.976 4.350 0.005 0.000 0.280 111 E C -0.336 176.240 176.600 -0.040 0.000 1.030 111 E CA -0.229 56.071 56.400 -0.167 0.000 0.812 111 E CB 2.259 31.909 29.700 -0.085 0.000 1.313 111 E HN 1.296 nan 8.360 nan 0.000 0.456 112 G N 1.125 110.025 108.800 0.167 0.000 2.525 112 G HA2 -0.132 3.830 3.960 0.005 0.000 0.685 112 G HA3 -0.132 3.830 3.960 0.005 0.000 0.685 112 G C -1.197 173.783 174.900 0.134 0.000 1.290 112 G CA -0.842 44.312 45.100 0.091 0.000 0.915 112 G HN 0.404 nan 8.290 nan 0.000 0.548 113 N N 1.692 120.428 118.700 0.061 0.000 2.904 113 N HA 0.599 5.342 4.740 0.005 0.000 0.257 113 N C -2.266 173.256 175.510 0.020 0.000 1.363 113 N CA -0.860 52.213 53.050 0.039 0.000 0.856 113 N CB 0.777 39.275 38.487 0.018 0.000 1.166 113 N HN 0.619 nan 8.380 nan 0.000 0.499 114 P HA 0.206 nan 4.420 nan 0.000 0.292 114 P C -0.817 176.521 177.300 0.063 0.000 1.287 114 P CA -0.410 62.709 63.100 0.033 0.000 0.800 114 P CB 0.370 32.074 31.700 0.006 0.000 0.945 115 Y N 3.504 123.752 120.300 -0.086 0.000 2.853 115 Y HA 0.199 4.752 4.550 0.005 0.000 0.365 115 Y C 0.460 176.268 175.900 -0.153 0.000 1.310 115 Y CA 0.178 58.208 58.100 -0.117 0.000 1.703 115 Y CB -0.546 37.836 38.460 -0.131 0.000 1.238 115 Y HN 0.216 nan 8.280 nan 0.000 0.510 116 V N 3.994 123.720 119.914 -0.314 0.000 3.160 116 V HA 0.727 4.849 4.120 0.005 0.000 0.310 116 V C -2.919 172.876 176.094 -0.497 0.000 1.181 116 V CA -3.331 58.764 62.300 -0.342 0.000 1.047 116 V CB 2.115 33.813 31.823 -0.209 0.000 1.068 116 V HN 0.389 nan 8.190 nan 0.000 0.441 117 P HA 0.293 nan 4.420 nan 0.000 0.267 117 P C 0.433 177.247 177.300 -0.810 0.000 1.205 117 P CA 0.246 62.841 63.100 -0.841 0.000 0.765 117 P CB 0.929 31.820 31.700 -1.348 0.000 0.828 118 V N -0.365 119.224 119.914 -0.542 0.000 3.432 118 V HA 0.361 4.484 4.120 0.005 0.000 0.298 118 V C -0.049 175.949 176.094 -0.159 0.000 1.464 118 V CA 0.398 62.478 62.300 -0.366 0.000 1.046 118 V CB -0.635 30.865 31.823 -0.539 0.000 0.887 118 V HN 0.463 nan 8.190 nan 0.000 0.441 119 H N -0.071 119.092 119.070 0.156 0.000 3.026 119 H HA 0.476 5.035 4.556 0.004 0.000 0.352 119 H C -1.902 173.588 175.328 0.271 0.000 1.090 119 H CA -1.067 55.131 56.048 0.250 0.000 1.268 119 H CB 2.016 31.845 29.762 0.111 0.000 1.816 119 H HN 0.230 nan 8.280 nan 0.000 0.518 120 F N 2.182 122.259 119.950 0.212 0.000 2.405 120 F HA 0.146 4.676 4.527 0.005 0.000 0.355 120 F C 0.867 176.645 175.800 -0.037 0.000 1.121 120 F CA -0.120 57.841 58.000 -0.064 0.000 1.112 120 F CB 0.792 39.349 39.000 -0.738 0.000 1.126 120 F HN 0.555 nan 8.300 nan 0.000 0.481 121 D N 3.403 123.624 120.400 -0.298 0.000 2.320 121 D HA 0.417 5.059 4.640 0.005 0.000 0.228 121 D C -0.352 175.899 176.300 -0.080 0.000 0.978 121 D CA 1.100 55.021 54.000 -0.132 0.000 0.905 121 D CB 0.473 41.179 40.800 -0.157 0.000 1.051 121 D HN 0.576 nan 8.370 nan 0.000 0.471 122 A N -1.115 121.556 122.820 -0.249 0.000 2.586 122 A HA 0.618 4.941 4.320 0.005 0.000 0.290 122 A C -1.343 176.190 177.584 -0.085 0.000 1.086 122 A CA -0.352 51.656 52.037 -0.048 0.000 0.665 122 A CB 1.052 20.038 19.000 -0.022 0.000 1.279 122 A HN 0.160 nan 8.150 nan 0.000 0.423 123 S N -0.642 115.128 115.700 0.118 0.000 2.536 123 S HA 0.866 5.338 4.470 0.005 0.000 0.298 123 S C -0.587 174.079 174.600 0.109 0.000 1.083 123 S CA -0.364 57.916 58.200 0.133 0.000 0.995 123 S CB 1.433 64.772 63.200 0.232 0.000 1.058 123 S HN 2.172 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.995 119.914 0.135 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.380 62.300 0.133 0.000 1.235 124 V CB 0.000 31.865 31.823 0.070 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556