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 2nui_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITAcRETGSS 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.473 121.685 120.200 0.021 0.000 2.354 2 E HA 0.134 4.482 4.350 -0.003 0.000 0.269 2 E C -0.216 176.404 176.600 0.033 0.000 1.036 2 E CA -0.191 56.224 56.400 0.026 0.000 0.876 2 E CB 0.796 30.511 29.700 0.025 0.000 1.009 2 E HN 0.560 nan 8.360 nan 0.000 0.416 3 T N 1.152 115.727 114.554 0.036 0.000 2.856 3 T HA 0.220 4.568 4.350 -0.003 0.000 0.306 3 T C 1.189 175.923 174.700 0.056 0.000 1.062 3 T CA -0.103 62.021 62.100 0.040 0.000 1.083 3 T CB 1.459 70.349 68.868 0.037 0.000 0.984 3 T HN 0.523 nan 8.240 nan 0.000 0.542 4 A N 1.831 124.686 122.820 0.057 0.000 1.933 4 A HA 0.163 4.481 4.320 -0.003 0.000 0.218 4 A C 2.664 180.315 177.584 0.113 0.000 1.175 4 A CA 1.792 53.878 52.037 0.082 0.000 0.628 4 A CB -1.500 17.538 19.000 0.063 0.000 0.814 4 A HN 1.266 nan 8.150 nan 0.000 0.444 5 A N -0.269 122.597 122.820 0.077 0.000 1.930 5 A HA 0.207 4.525 4.320 -0.003 0.000 0.217 5 A C 2.473 180.147 177.584 0.150 0.000 1.175 5 A CA 1.930 54.020 52.037 0.089 0.000 0.627 5 A CB -0.903 18.116 19.000 0.031 0.000 0.815 5 A HN 1.023 nan 8.150 nan 0.000 0.443 6 A N -0.263 122.620 122.820 0.105 0.000 1.930 6 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 6 A C 2.112 179.755 177.584 0.099 0.000 1.175 6 A CA 1.864 53.957 52.037 0.094 0.000 0.627 6 A CB -0.396 18.640 19.000 0.059 0.000 0.815 6 A HN 0.547 nan 8.150 nan 0.000 0.443 7 K N -1.428 119.033 120.400 0.103 0.000 2.097 7 K HA -0.139 4.179 4.320 -0.003 0.000 0.205 7 K C 1.764 178.418 176.600 0.091 0.000 1.050 7 K CA 1.509 57.841 56.287 0.074 0.000 0.938 7 K CB -0.322 32.225 32.500 0.078 0.000 0.718 7 K HN 0.401 nan 8.250 nan 0.000 0.442 8 F N 2.237 122.226 119.950 0.066 0.000 2.134 8 F HA -0.160 4.364 4.527 -0.004 0.000 0.299 8 F C 1.739 177.600 175.800 0.101 0.000 1.097 8 F CA 1.764 59.851 58.000 0.145 0.000 1.264 8 F CB -0.030 39.056 39.000 0.144 0.000 1.001 8 F HN 0.126 nan 8.300 nan 0.000 0.479 9 E N 0.005 120.357 120.200 0.255 0.000 2.038 9 E HA -0.280 4.068 4.350 -0.003 0.000 0.195 9 E C 2.338 178.933 176.600 -0.009 0.000 1.000 9 E CA 1.504 57.989 56.400 0.141 0.000 0.803 9 E CB -0.337 29.458 29.700 0.159 0.000 0.750 9 E HN 0.376 nan 8.360 nan 0.000 0.448 10 R N 0.873 121.360 120.500 -0.022 0.000 2.081 10 R HA -0.180 4.159 4.340 -0.003 0.000 0.235 10 R C 2.158 178.383 176.300 -0.124 0.000 1.131 10 R CA 1.645 57.718 56.100 -0.045 0.000 0.960 10 R CB 0.043 30.322 30.300 -0.034 0.000 0.856 10 R HN 0.222 nan 8.270 nan 0.000 0.436 11 Q N -1.526 118.065 119.800 -0.347 0.000 2.245 11 Q HA -0.082 4.256 4.340 -0.003 0.000 0.201 11 Q C 0.834 176.157 176.000 -1.129 0.000 0.955 11 Q CA 0.829 56.189 55.803 -0.739 0.000 0.870 11 Q CB 0.424 28.557 28.738 -1.009 0.000 0.945 11 Q HN 0.574 nan 8.270 nan 0.000 0.461 12 H N -2.103 116.639 119.070 -0.547 0.000 3.360 12 H HA 0.256 4.810 4.556 -0.004 0.000 0.262 12 H C -0.040 175.103 175.328 -0.309 0.000 1.149 12 H CA -0.001 55.619 56.048 -0.714 0.000 1.181 12 H CB 0.931 29.996 29.762 -1.162 0.000 1.564 12 H HN 0.079 nan 8.280 nan 0.000 0.565 13 M N 1.337 120.938 119.600 0.002 0.000 2.205 13 M HA 0.230 4.708 4.480 -0.003 0.000 0.344 13 M C -0.559 175.840 176.300 0.164 0.000 1.085 13 M CA -0.306 55.054 55.300 0.101 0.000 1.001 13 M CB 1.719 34.385 32.600 0.109 0.000 1.626 13 M HN -0.024 nan 8.290 nan 0.000 0.442 14 D N 1.137 121.629 120.400 0.153 0.000 2.517 14 D HA 0.306 4.944 4.640 -0.003 0.000 0.263 14 D C -0.080 176.359 176.300 0.232 0.000 1.233 14 D CA -0.038 54.065 54.000 0.172 0.000 0.849 14 D CB 0.787 41.703 40.800 0.193 0.000 1.261 14 D HN 0.413 nan 8.370 nan 0.000 0.516 15 S N -0.116 115.670 115.700 0.142 0.000 2.603 15 S HA -0.074 4.394 4.470 -0.003 0.000 0.220 15 S C 1.903 176.556 174.600 0.089 0.000 0.967 15 S CA 0.594 58.867 58.200 0.121 0.000 0.920 15 S CB 0.086 63.339 63.200 0.087 0.000 0.773 15 S HN 0.554 nan 8.310 nan 0.000 0.529 16 S N 1.398 117.145 115.700 0.078 0.000 2.489 16 S HA 0.002 4.470 4.470 -0.003 0.000 0.228 16 S C 0.917 175.524 174.600 0.013 0.000 0.995 16 S CA 0.554 58.776 58.200 0.036 0.000 0.934 16 S CB -0.366 62.846 63.200 0.020 0.000 0.771 16 S HN 0.540 nan 8.310 nan 0.000 0.522 17 T N -1.448 113.107 114.554 0.002 0.000 2.883 17 T HA 0.575 4.923 4.350 -0.003 0.000 0.301 17 T C 0.681 175.305 174.700 -0.127 0.000 1.158 17 T CA -0.137 61.914 62.100 -0.081 0.000 1.007 17 T CB 1.562 70.348 68.868 -0.137 0.000 1.186 17 T HN 0.130 nan 8.240 nan 0.000 0.499 18 S N 0.191 115.812 115.700 -0.132 0.000 2.489 18 S HA 0.519 4.987 4.470 -0.003 0.000 0.228 18 S C 0.847 175.319 174.600 -0.214 0.000 0.995 18 S CA 0.159 58.300 58.200 -0.099 0.000 0.934 18 S CB -0.430 62.735 63.200 -0.059 0.000 0.771 18 S HN 1.642 nan 8.310 nan 0.000 0.522 19 A N 0.056 122.610 122.820 -0.445 0.000 2.590 19 A HA 0.741 5.059 4.320 -0.003 0.000 0.294 19 A C -0.438 176.767 177.584 -0.632 0.000 1.046 19 A CA -0.536 51.187 52.037 -0.524 0.000 0.684 19 A CB 0.141 19.011 19.000 -0.216 0.000 1.279 19 A HN 0.994 nan 8.150 nan 0.000 0.415 20 A N 0.330 122.746 122.820 -0.673 0.000 2.520 20 A HA 0.530 4.848 4.320 -0.003 0.000 0.235 20 A C 0.803 178.232 177.584 -0.260 0.000 1.065 20 A CA 0.799 52.474 52.037 -0.604 0.000 0.764 20 A CB -0.065 18.512 19.000 -0.706 0.000 1.002 20 A HN 1.497 nan 8.150 nan 0.000 0.502 21 S N -0.121 115.499 115.700 -0.133 0.000 2.819 21 S HA 0.374 4.842 4.470 -0.003 0.000 0.249 21 S C 0.063 174.653 174.600 -0.017 0.000 1.030 21 S CA 0.390 58.549 58.200 -0.067 0.000 1.052 21 S CB 0.055 63.220 63.200 -0.058 0.000 1.017 21 S HN 1.001 nan 8.310 nan 0.000 0.576 22 S N 0.755 116.463 115.700 0.014 0.000 2.535 22 S HA 0.337 4.805 4.470 -0.003 0.000 0.272 22 S C 0.905 175.547 174.600 0.071 0.000 1.149 22 S CA -0.085 58.141 58.200 0.043 0.000 0.888 22 S CB 1.289 64.523 63.200 0.056 0.000 1.110 22 S HN 0.183 nan 8.310 nan 0.000 0.463 23 S N 3.113 118.847 115.700 0.057 0.000 2.469 23 S HA -0.076 4.392 4.470 -0.003 0.000 0.238 23 S C 0.982 175.639 174.600 0.095 0.000 0.998 23 S CA 0.968 59.210 58.200 0.071 0.000 0.957 23 S CB -0.486 62.745 63.200 0.051 0.000 0.764 23 S HN 0.708 nan 8.310 nan 0.000 0.514 24 N N 0.309 119.060 118.700 0.085 0.000 2.398 24 N HA 0.093 4.831 4.740 -0.003 0.000 0.188 24 N C 0.926 176.481 175.510 0.074 0.000 1.122 24 N CA 0.283 53.376 53.050 0.071 0.000 0.866 24 N CB -0.390 38.119 38.487 0.035 0.000 0.970 24 N HN 0.621 nan 8.380 nan 0.000 0.462 25 Y N 1.333 121.624 120.300 -0.016 0.000 2.114 25 Y HA -0.323 4.225 4.550 -0.004 0.000 0.282 25 Y C 2.285 178.145 175.900 -0.066 0.000 1.165 25 Y CA 1.614 59.683 58.100 -0.051 0.000 1.148 25 Y CB -0.444 37.989 38.460 -0.045 0.000 0.972 25 Y HN 0.040 nan 8.280 nan 0.000 0.504 26 c N 0.781 119.458 118.600 0.128 0.000 2.446 26 c HA -0.166 4.402 4.570 -0.003 0.000 0.277 26 c C 2.509 176.521 174.090 -0.130 0.000 1.275 26 c CA 1.204 57.530 56.329 -0.005 0.000 1.727 26 c CB -1.390 41.209 42.510 0.148 0.000 2.010 26 c HN 0.640 nan 8.230 nan 0.000 0.486 27 N N 0.900 119.620 118.700 0.033 0.000 2.061 27 N HA -0.171 4.567 4.740 -0.003 0.000 0.193 27 N C 1.760 177.233 175.510 -0.060 0.000 1.030 27 N CA 1.509 54.605 53.050 0.076 0.000 0.856 27 N CB -0.544 38.001 38.487 0.096 0.000 1.023 27 N HN 0.660 nan 8.380 nan 0.000 0.424 28 Q N -0.637 119.079 119.800 -0.141 0.000 2.079 28 Q HA 0.061 4.399 4.340 -0.003 0.000 0.200 28 Q C 1.891 177.717 176.000 -0.291 0.000 0.974 28 Q CA 0.910 56.598 55.803 -0.192 0.000 0.840 28 Q CB 0.007 28.622 28.738 -0.206 0.000 0.898 28 Q HN 0.292 nan 8.270 nan 0.000 0.430 29 M N -0.368 118.941 119.600 -0.485 0.000 2.236 29 M HA -0.038 4.440 4.480 -0.003 0.000 0.266 29 M C 2.016 178.127 176.300 -0.315 0.000 1.070 29 M CA 1.126 56.067 55.300 -0.599 0.000 1.137 29 M CB -0.449 31.434 32.600 -1.195 0.000 1.378 29 M HN 0.309 nan 8.290 nan 0.000 0.426 30 M N -0.103 119.344 119.600 -0.254 0.000 2.149 30 M HA -0.200 4.278 4.480 -0.003 0.000 0.261 30 M C 2.061 178.306 176.300 -0.091 0.000 1.064 30 M CA 1.538 56.724 55.300 -0.191 0.000 1.102 30 M CB -1.317 30.961 32.600 -0.537 0.000 1.369 30 M HN 0.258 nan 8.290 nan 0.000 0.408 31 K N 0.520 120.871 120.400 -0.081 0.000 2.025 31 K HA -0.114 4.204 4.320 -0.003 0.000 0.207 31 K C 2.104 178.670 176.600 -0.056 0.000 1.049 31 K CA 1.870 58.135 56.287 -0.037 0.000 0.933 31 K CB 0.061 32.543 32.500 -0.029 0.000 0.714 31 K HN 0.369 nan 8.250 nan 0.000 0.438 32 S N 0.348 115.987 115.700 -0.102 0.000 2.423 32 S HA -0.011 4.457 4.470 -0.003 0.000 0.231 32 S C 1.608 176.161 174.600 -0.078 0.000 1.014 32 S CA 0.407 58.549 58.200 -0.097 0.000 0.965 32 S CB -0.103 63.016 63.200 -0.136 0.000 0.785 32 S HN 0.217 nan 8.310 nan 0.000 0.495 33 R N 1.661 122.117 120.500 -0.074 0.000 2.320 33 R HA 0.239 4.577 4.340 -0.003 0.000 0.211 33 R C -0.211 176.075 176.300 -0.024 0.000 0.931 33 R CA -0.007 56.073 56.100 -0.033 0.000 1.071 33 R CB -1.075 29.243 30.300 0.030 0.000 1.025 33 R HN 0.416 nan 8.270 nan 0.000 0.495 34 N N 0.566 119.253 118.700 -0.021 0.000 2.758 34 N HA -0.173 4.565 4.740 -0.003 0.000 0.248 34 N C 0.148 175.657 175.510 -0.001 0.000 1.076 34 N CA 0.542 53.590 53.050 -0.005 0.000 0.696 34 N CB -1.517 36.967 38.487 -0.005 0.000 0.979 34 N HN 0.296 nan 8.380 nan 0.000 0.550 35 L N -0.604 120.617 121.223 -0.003 0.000 2.667 35 L HA 0.132 4.470 4.340 -0.003 0.000 0.232 35 L C 1.439 178.343 176.870 0.056 0.000 1.138 35 L CA 0.939 55.776 54.840 -0.004 0.000 0.921 35 L CB 0.161 42.189 42.059 -0.052 0.000 1.180 35 L HN 0.289 nan 8.230 nan 0.000 0.487 36 T N -5.795 108.814 114.554 0.092 0.000 3.252 36 T HA 0.181 4.529 4.350 -0.003 0.000 0.286 36 T C 1.310 176.149 174.700 0.232 0.000 1.013 36 T CA -0.538 61.672 62.100 0.184 0.000 0.914 36 T CB 0.318 69.316 68.868 0.217 0.000 1.131 36 T HN -0.106 nan 8.240 nan 0.000 0.529 37 K N 2.043 122.525 120.400 0.137 0.000 1.973 37 K HA -0.037 4.281 4.320 -0.003 0.000 0.212 37 K C 1.026 177.737 176.600 0.185 0.000 1.047 37 K CA 1.620 57.990 56.287 0.139 0.000 0.937 37 K CB -0.151 32.386 32.500 0.061 0.000 0.721 37 K HN 0.402 nan 8.250 nan 0.000 0.440 38 D N -0.828 119.559 120.400 -0.022 0.000 2.449 38 D HA 0.060 4.698 4.640 -0.003 0.000 0.210 38 D C 0.364 176.145 176.300 -0.865 0.000 1.094 38 D CA 0.127 53.971 54.000 -0.259 0.000 0.846 38 D CB 1.119 41.833 40.800 -0.145 0.000 1.003 38 D HN 0.036 nan 8.370 nan 0.000 0.504 39 R N -0.376 119.776 120.500 -0.580 0.000 2.663 39 R HA 0.349 4.687 4.340 -0.003 0.000 0.267 39 R C -1.527 174.730 176.300 -0.072 0.000 1.038 39 R CA -0.576 55.224 56.100 -0.500 0.000 0.886 39 R CB 1.525 31.670 30.300 -0.259 0.000 1.249 39 R HN -0.104 nan 8.270 nan 0.000 0.463 40 c N 2.813 121.458 118.600 0.075 0.000 2.464 40 c HA 0.234 4.802 4.570 -0.003 0.000 0.370 40 c C 0.466 174.643 174.090 0.145 0.000 1.267 40 c CA -0.465 55.977 56.329 0.188 0.000 1.781 40 c CB -0.167 42.423 42.510 0.133 0.000 2.431 40 c HN 0.639 nan 8.230 nan 0.000 0.556 41 K N 4.747 125.255 120.400 0.181 0.000 2.436 41 K HA 0.048 4.366 4.320 -0.003 0.000 0.282 41 K C -1.577 175.145 176.600 0.204 0.000 1.044 41 K CA -0.712 55.650 56.287 0.124 0.000 1.028 41 K CB 0.629 33.163 32.500 0.058 0.000 0.919 41 K HN 0.353 nan 8.250 nan 0.000 0.474 42 P HA -0.198 nan 4.420 nan 0.000 0.214 42 P C -0.537 176.870 177.300 0.178 0.000 1.163 42 P CA 0.923 64.093 63.100 0.116 0.000 0.889 42 P CB 0.264 32.001 31.700 0.061 0.000 0.790 43 V N -1.138 118.847 119.914 0.119 0.000 2.686 43 V HA 0.529 4.647 4.120 -0.003 0.000 0.306 43 V C -0.697 175.395 176.094 -0.004 0.000 1.065 43 V CA -0.550 61.798 62.300 0.079 0.000 0.894 43 V CB 1.835 33.694 31.823 0.059 0.000 1.004 43 V HN -0.018 nan 8.190 nan 0.000 0.424 44 N N 1.295 119.946 118.700 -0.083 0.000 2.521 44 N HA 0.487 5.225 4.740 -0.003 0.000 0.269 44 N C -1.220 174.052 175.510 -0.397 0.000 1.079 44 N CA -0.243 52.645 53.050 -0.269 0.000 0.980 44 N CB 2.222 40.469 38.487 -0.400 0.000 1.667 44 N HN 0.616 nan 8.380 nan 0.000 0.498 45 T N 2.872 117.093 114.554 -0.554 0.000 2.824 45 T HA 0.523 4.871 4.350 -0.003 0.000 0.280 45 T C -0.884 173.336 174.700 -0.800 0.000 0.995 45 T CA -0.109 61.608 62.100 -0.638 0.000 1.009 45 T CB 0.223 68.559 68.868 -0.886 0.000 0.955 45 T HN 0.248 nan 8.240 nan 0.000 0.452 46 F N 1.588 121.349 119.950 -0.314 0.000 2.450 46 F HA 0.580 5.106 4.527 -0.002 0.000 0.332 46 F C 0.093 175.604 175.800 -0.481 0.000 1.093 46 F CA -0.997 56.811 58.000 -0.320 0.000 1.003 46 F CB 1.419 40.335 39.000 -0.140 0.000 1.151 46 F HN 0.152 nan 8.300 nan 0.000 0.474 47 V N 3.072 122.863 119.914 -0.204 0.000 2.398 47 V HA 0.230 4.348 4.120 -0.003 0.000 0.286 47 V C -0.286 175.674 176.094 -0.223 0.000 1.026 47 V CA -0.858 61.320 62.300 -0.203 0.000 0.868 47 V CB 1.029 32.867 31.823 0.025 0.000 0.982 47 V HN 0.625 nan 8.190 nan 0.000 0.443 48 H N 4.131 123.243 119.070 0.069 0.000 2.588 48 H HA 0.528 5.083 4.556 -0.003 0.000 0.223 48 H C -0.167 175.187 175.328 0.043 0.000 1.804 48 H CA -0.210 55.863 56.048 0.042 0.000 1.269 48 H CB 0.157 29.917 29.762 -0.004 0.000 1.670 48 H HN 0.633 nan 8.280 nan 0.000 0.539 49 E N 0.439 120.717 120.200 0.129 0.000 2.446 49 E HA 0.210 4.558 4.350 -0.003 0.000 0.276 49 E C -0.078 176.579 176.600 0.095 0.000 0.969 49 E CA -0.787 55.673 56.400 0.101 0.000 0.800 49 E CB 1.843 31.595 29.700 0.086 0.000 1.341 49 E HN 0.351 nan 8.360 nan 0.000 0.460 50 S N 0.143 115.889 115.700 0.077 0.000 2.573 50 S HA 0.003 4.471 4.470 -0.003 0.000 0.277 50 S C 1.222 175.870 174.600 0.080 0.000 1.346 50 S CA -0.470 57.772 58.200 0.071 0.000 1.034 50 S CB 0.537 63.770 63.200 0.054 0.000 0.879 50 S HN 0.546 nan 8.310 nan 0.000 0.528 51 L N 2.529 123.801 121.223 0.081 0.000 2.042 51 L HA 0.005 4.343 4.340 -0.003 0.000 0.210 51 L C 2.587 179.496 176.870 0.065 0.000 1.076 51 L CA 2.417 57.312 54.840 0.091 0.000 0.749 51 L CB -1.599 40.511 42.059 0.085 0.000 0.893 51 L HN 0.958 nan 8.230 nan 0.000 0.432 52 A N -0.894 121.955 122.820 0.047 0.000 1.902 52 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 52 A C 2.004 179.603 177.584 0.025 0.000 1.181 52 A CA 1.921 53.976 52.037 0.029 0.000 0.623 52 A CB -0.862 18.154 19.000 0.026 0.000 0.818 52 A HN 0.519 nan 8.150 nan 0.000 0.443 53 D N -0.490 119.933 120.400 0.038 0.000 2.144 53 D HA -0.086 4.552 4.640 -0.003 0.000 0.199 53 D C 2.012 178.331 176.300 0.031 0.000 0.984 53 D CA 1.304 55.325 54.000 0.036 0.000 0.834 53 D CB -0.253 40.576 40.800 0.048 0.000 0.955 53 D HN 0.227 nan 8.370 nan 0.000 0.465 54 V N 0.541 120.488 119.914 0.056 0.000 2.379 54 V HA -0.213 3.905 4.120 -0.003 0.000 0.245 54 V C 2.373 178.459 176.094 -0.013 0.000 1.044 54 V CA 1.415 63.755 62.300 0.067 0.000 1.036 54 V CB -0.494 31.435 31.823 0.176 0.000 0.664 54 V HN 0.182 nan 8.190 nan 0.000 0.453 55 Q N 0.081 119.867 119.800 -0.023 0.000 2.135 55 Q HA -0.183 4.155 4.340 -0.003 0.000 0.204 55 Q C 2.345 178.280 176.000 -0.108 0.000 0.981 55 Q CA 1.727 57.477 55.803 -0.088 0.000 0.856 55 Q CB -0.438 28.269 28.738 -0.052 0.000 0.902 55 Q HN 0.673 nan 8.270 nan 0.000 0.425 56 A N 0.308 123.087 122.820 -0.068 0.000 2.070 56 A HA -0.116 4.202 4.320 -0.003 0.000 0.220 56 A C 2.219 179.722 177.584 -0.136 0.000 1.159 56 A CA 0.971 52.961 52.037 -0.078 0.000 0.656 56 A CB -0.457 18.522 19.000 -0.035 0.000 0.800 56 A HN 0.222 nan 8.150 nan 0.000 0.453 57 V N -0.917 118.912 119.914 -0.141 0.000 2.594 57 V HA -0.311 3.807 4.120 -0.003 0.000 0.253 57 V C 2.319 178.253 176.094 -0.267 0.000 1.069 57 V CA 1.801 63.995 62.300 -0.176 0.000 1.082 57 V CB -1.184 30.575 31.823 -0.107 0.000 0.680 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.849 119.232 118.600 -0.361 0.000 2.443 58 c HA -0.036 4.532 4.570 -0.003 0.000 0.290 58 c C 2.377 176.019 174.090 -0.748 0.000 1.476 58 c CA 1.113 57.028 56.329 -0.690 0.000 1.772 58 c CB -1.617 40.586 42.510 -0.513 0.000 1.714 58 c HN 0.735 nan 8.230 nan 0.000 0.562 59 S N -1.543 113.929 115.700 -0.381 0.000 2.663 59 S HA 0.230 4.698 4.470 -0.003 0.000 0.243 59 S C 0.299 174.822 174.600 -0.130 0.000 1.009 59 S CA -0.426 57.643 58.200 -0.218 0.000 0.988 59 S CB 0.004 63.145 63.200 -0.099 0.000 0.896 59 S HN 0.694 nan 8.310 nan 0.000 0.502 60 Q N 1.161 120.832 119.800 -0.216 0.000 3.028 60 Q HA 0.424 4.762 4.340 -0.003 0.000 0.204 60 Q C -0.472 175.500 176.000 -0.047 0.000 1.155 60 Q CA -0.778 54.735 55.803 -0.484 0.000 0.447 60 Q CB 0.104 28.237 28.738 -1.008 0.000 5.412 60 Q HN 0.146 nan 8.270 nan 0.000 0.322 61 K N 1.876 122.227 120.400 -0.082 0.000 2.316 61 K HA 0.084 4.402 4.320 -0.003 0.000 0.289 61 K C -0.837 175.793 176.600 0.049 0.000 1.070 61 K CA 0.023 56.394 56.287 0.139 0.000 0.928 61 K CB 0.125 32.728 32.500 0.170 0.000 1.039 61 K HN 0.271 nan 8.250 nan 0.000 0.480 62 N N 3.388 122.083 118.700 -0.008 0.000 2.470 62 N HA 0.219 4.957 4.740 -0.003 0.000 0.268 62 N C -1.125 174.234 175.510 -0.251 0.000 1.136 62 N CA -0.317 52.519 53.050 -0.357 0.000 0.961 62 N CB 0.523 38.876 38.487 -0.223 0.000 1.067 62 N HN 0.326 nan 8.380 nan 0.000 0.468 63 V N 0.386 120.107 119.914 -0.322 0.000 3.130 63 V HA 0.902 5.020 4.120 -0.003 0.000 0.310 63 V C 0.026 176.005 176.094 -0.192 0.000 1.158 63 V CA -1.423 60.762 62.300 -0.191 0.000 1.029 63 V CB 0.998 32.737 31.823 -0.139 0.000 1.057 63 V HN 0.717 nan 8.190 nan 0.000 0.436 64 A N 0.887 123.633 122.820 -0.123 0.000 2.462 64 A HA 0.524 4.842 4.320 -0.003 0.000 0.243 64 A C 0.492 178.022 177.584 -0.090 0.000 1.076 64 A CA 0.003 51.981 52.037 -0.099 0.000 0.773 64 A CB -0.261 18.698 19.000 -0.067 0.000 1.010 64 A HN 1.207 nan 8.150 nan 0.000 0.493 65 c N 1.461 120.014 118.600 -0.077 0.000 2.580 65 c HA 0.221 4.789 4.570 -0.003 0.000 0.371 65 c C 2.069 176.138 174.090 -0.034 0.000 1.308 65 c CA -0.572 55.727 56.329 -0.050 0.000 2.428 65 c CB 0.353 42.832 42.510 -0.050 0.000 2.529 65 c HN 1.048 nan 8.230 nan 0.000 0.657 66 K N 1.419 121.813 120.400 -0.010 0.000 2.127 66 K HA -0.203 4.115 4.320 -0.003 0.000 0.208 66 K C 1.506 178.097 176.600 -0.015 0.000 1.047 66 K CA 2.180 58.466 56.287 -0.003 0.000 0.927 66 K CB -0.333 32.183 32.500 0.027 0.000 0.716 66 K HN 0.801 nan 8.250 nan 0.000 0.450 67 N N -0.743 117.938 118.700 -0.031 0.000 2.461 67 N HA -0.027 4.711 4.740 -0.003 0.000 0.188 67 N C 0.983 176.471 175.510 -0.036 0.000 1.134 67 N CA 0.483 53.511 53.050 -0.038 0.000 0.878 67 N CB 0.531 38.982 38.487 -0.060 0.000 0.972 67 N HN 0.211 nan 8.380 nan 0.000 0.456 68 G N 0.341 109.119 108.800 -0.036 0.000 2.225 68 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.254 68 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.254 68 G C -0.019 174.858 174.900 -0.040 0.000 0.988 68 G CA 0.012 45.091 45.100 -0.035 0.000 0.625 68 G HN 0.486 nan 8.290 nan 0.000 0.527 69 Q N 0.220 119.993 119.800 -0.045 0.000 2.492 69 Q HA 0.456 4.794 4.340 -0.003 0.000 0.238 69 Q C 1.295 177.262 176.000 -0.054 0.000 1.045 69 Q CA 0.905 56.682 55.803 -0.042 0.000 0.934 69 Q CB 0.457 29.169 28.738 -0.042 0.000 1.276 69 Q HN 0.509 nan 8.270 nan 0.000 0.521 70 T N -2.252 112.273 114.554 -0.049 0.000 3.266 70 T HA 0.098 4.446 4.350 -0.003 0.000 0.278 70 T C 0.190 174.833 174.700 -0.096 0.000 1.010 70 T CA -0.578 61.474 62.100 -0.080 0.000 0.909 70 T CB -0.221 68.608 68.868 -0.065 0.000 1.122 70 T HN 0.612 nan 8.240 nan 0.000 0.536 71 N N 0.362 119.031 118.700 -0.052 0.000 2.380 71 N HA 0.163 4.901 4.740 -0.003 0.000 0.255 71 N C -0.395 175.087 175.510 -0.046 0.000 1.158 71 N CA -0.429 52.644 53.050 0.038 0.000 0.878 71 N CB -0.635 37.940 38.487 0.148 0.000 1.138 71 N HN 0.300 nan 8.380 nan 0.000 0.509 72 c N 0.476 118.918 118.600 -0.264 0.000 2.365 72 c HA 0.601 5.169 4.570 -0.003 0.000 0.349 72 c C -0.702 173.009 174.090 -0.632 0.000 1.191 72 c CA -0.344 55.836 56.329 -0.248 0.000 2.114 72 c CB -0.179 42.243 42.510 -0.146 0.000 2.367 72 c HN 0.421 nan 8.230 nan 0.000 0.530 73 Y N 0.554 120.797 120.300 -0.095 0.000 2.470 73 Y HA 0.461 5.010 4.550 -0.003 0.000 0.341 73 Y C -0.108 175.713 175.900 -0.131 0.000 1.021 73 Y CA -0.449 57.588 58.100 -0.105 0.000 1.025 73 Y CB 1.231 39.620 38.460 -0.118 0.000 1.266 73 Y HN 0.614 nan 8.280 nan 0.000 0.448 74 Q N 2.210 122.004 119.800 -0.010 0.000 2.307 74 Q HA 0.500 4.838 4.340 -0.003 0.000 0.262 74 Q C -0.550 175.430 176.000 -0.033 0.000 0.961 74 Q CA -0.849 54.935 55.803 -0.032 0.000 0.882 74 Q CB 1.236 29.944 28.738 -0.049 0.000 1.264 74 Q HN 0.790 nan 8.270 nan 0.000 0.446 75 S N 3.285 118.992 115.700 0.013 0.000 2.549 75 S HA 0.015 4.483 4.470 -0.003 0.000 0.286 75 S C 0.427 175.148 174.600 0.202 0.000 1.314 75 S CA -0.293 57.923 58.200 0.026 0.000 1.062 75 S CB 0.335 63.581 63.200 0.077 0.000 0.865 75 S HN 0.659 nan 8.310 nan 0.000 0.498 76 Y N 2.077 122.466 120.300 0.149 0.000 2.242 76 Y HA 0.101 4.649 4.550 -0.003 0.000 0.291 76 Y C 1.928 177.978 175.900 0.250 0.000 1.137 76 Y CA 0.666 58.856 58.100 0.150 0.000 1.181 76 Y CB -0.786 37.728 38.460 0.090 0.000 0.989 76 Y HN 0.718 nan 8.280 nan 0.000 0.527 77 S N -0.612 115.289 115.700 0.335 0.000 2.638 77 S HA 0.417 4.885 4.470 -0.003 0.000 0.298 77 S C 0.101 174.635 174.600 -0.111 0.000 1.111 77 S CA -0.583 57.705 58.200 0.147 0.000 1.027 77 S CB 0.610 63.869 63.200 0.097 0.000 1.064 77 S HN 0.326 nan 8.310 nan 0.000 0.525 78 T N 1.446 115.775 114.554 -0.375 0.000 2.860 78 T HA 0.513 4.861 4.350 -0.003 0.000 0.299 78 T C -0.039 174.587 174.700 -0.123 0.000 1.045 78 T CA -0.327 61.535 62.100 -0.397 0.000 1.071 78 T CB 0.118 68.784 68.868 -0.337 0.000 0.985 78 T HN 0.579 nan 8.240 nan 0.000 0.537 79 M N 1.482 121.043 119.600 -0.066 0.000 2.572 79 M HA 0.375 4.853 4.480 -0.003 0.000 0.299 79 M C 0.077 176.391 176.300 0.023 0.000 1.205 79 M CA -0.906 54.398 55.300 0.007 0.000 0.876 79 M CB 2.629 35.255 32.600 0.044 0.000 1.728 79 M HN 0.768 nan 8.290 nan 0.000 0.458 80 S N 2.406 118.139 115.700 0.054 0.000 2.510 80 S HA 0.530 4.998 4.470 -0.003 0.000 0.279 80 S C -0.756 173.898 174.600 0.091 0.000 1.284 80 S CA -0.521 57.734 58.200 0.093 0.000 1.059 80 S CB -0.297 62.984 63.200 0.134 0.000 0.901 80 S HN 0.471 nan 8.310 nan 0.000 0.491 81 I N 2.057 122.668 120.570 0.068 0.000 2.969 81 I HA 0.720 4.888 4.170 -0.003 0.000 0.307 81 I C -0.731 175.389 176.117 0.005 0.000 1.149 81 I CA -0.476 60.796 61.300 -0.047 0.000 1.008 81 I CB 2.270 40.261 38.000 -0.015 0.000 1.232 81 I HN 0.365 nan 8.210 nan 0.000 0.435 82 T N 3.505 118.027 114.554 -0.054 0.000 2.840 82 T HA 0.793 5.141 4.350 -0.003 0.000 0.287 82 T C -0.333 174.401 174.700 0.057 0.000 0.991 82 T CA -0.448 61.676 62.100 0.039 0.000 0.964 82 T CB 1.315 70.198 68.868 0.025 0.000 0.954 82 T HN 0.931 nan 8.240 nan 0.000 0.438 83 A N 2.130 124.975 122.820 0.042 0.000 2.328 83 A HA 0.596 4.914 4.320 -0.003 0.000 0.284 83 A C 0.112 177.753 177.584 0.095 0.000 1.160 83 A CA -0.557 51.497 52.037 0.028 0.000 0.818 83 A CB -0.025 18.992 19.000 0.028 0.000 1.087 83 A HN 0.971 nan 8.150 nan 0.000 0.504 84 c N 2.100 120.751 118.600 0.085 0.000 2.322 84 c HA 0.819 5.387 4.570 -0.003 0.000 0.324 84 c C 0.458 174.670 174.090 0.202 0.000 1.284 84 c CA -0.523 55.894 56.329 0.147 0.000 1.606 84 c CB 0.389 42.923 42.510 0.040 0.000 2.251 84 c HN 0.971 nan 8.230 nan 0.000 0.502 85 R N 1.659 122.346 120.500 0.311 0.000 2.604 85 R HA 0.300 4.638 4.340 -0.003 0.000 0.281 85 R C -0.680 175.746 176.300 0.211 0.000 1.020 85 R CA -0.379 55.876 56.100 0.259 0.000 0.899 85 R CB 1.232 31.609 30.300 0.128 0.000 1.205 85 R HN 0.829 nan 8.270 nan 0.000 0.450 86 E N 1.695 121.915 120.200 0.033 0.000 2.413 86 E HA -0.012 4.336 4.350 -0.003 0.000 0.263 86 E C -0.090 176.432 176.600 -0.129 0.000 1.015 86 E CA 0.438 56.656 56.400 -0.303 0.000 0.916 86 E CB 0.829 30.360 29.700 -0.281 0.000 0.947 86 E HN 0.615 nan 8.360 nan 0.000 0.440 87 T N 0.109 114.575 114.554 -0.148 0.000 2.856 87 T HA 0.084 4.433 4.350 -0.003 0.000 0.306 87 T C 1.384 176.048 174.700 -0.060 0.000 1.062 87 T CA -0.348 61.712 62.100 -0.067 0.000 1.083 87 T CB 1.242 70.076 68.868 -0.055 0.000 0.984 87 T HN 0.534 nan 8.240 nan 0.000 0.542 88 G N 0.477 109.259 108.800 -0.030 0.000 2.462 88 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.220 88 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.220 88 G C 1.679 176.563 174.900 -0.026 0.000 1.121 88 G CA 0.877 45.964 45.100 -0.022 0.000 0.758 88 G HN 0.998 nan 8.290 nan 0.000 0.559 89 S N -0.557 115.124 115.700 -0.031 0.000 2.503 89 S HA 0.220 4.688 4.470 -0.003 0.000 0.217 89 S C 1.313 175.890 174.600 -0.039 0.000 0.999 89 S CA 0.617 58.800 58.200 -0.028 0.000 0.914 89 S CB -0.112 63.075 63.200 -0.022 0.000 0.782 89 S HN 0.269 nan 8.310 nan 0.000 0.520 90 S N 2.011 117.671 115.700 -0.067 0.000 2.593 90 S HA 0.088 4.556 4.470 -0.003 0.000 0.300 90 S C -0.296 174.274 174.600 -0.049 0.000 1.267 90 S CA 0.006 58.152 58.200 -0.091 0.000 1.065 90 S CB -0.005 63.081 63.200 -0.189 0.000 0.807 90 S HN 0.584 nan 8.310 nan 0.000 0.499 91 K N 4.475 124.858 120.400 -0.029 0.000 2.640 91 K HA 0.178 4.496 4.320 -0.003 0.000 0.245 91 K C -1.216 175.406 176.600 0.036 0.000 0.962 91 K CA -0.750 55.545 56.287 0.013 0.000 0.896 91 K CB 0.736 33.237 32.500 0.001 0.000 1.147 91 K HN 0.748 nan 8.250 nan 0.000 0.445 92 Y N 5.877 126.160 120.300 -0.029 0.000 2.811 92 Y HA -0.000 4.549 4.550 -0.002 0.000 0.334 92 Y C -1.472 174.422 175.900 -0.009 0.000 1.247 92 Y CA -0.465 57.627 58.100 -0.013 0.000 1.526 92 Y CB 0.848 39.305 38.460 -0.005 0.000 1.284 92 Y HN 0.545 nan 8.280 nan 0.000 0.586 93 P HA 0.107 nan 4.420 nan 0.000 0.261 93 P C -1.084 175.986 177.300 -0.382 0.000 1.352 93 P CA 0.344 62.809 63.100 -1.059 0.000 0.891 93 P CB 0.036 31.148 31.700 -0.981 0.000 1.383 94 N N 0.078 118.659 118.700 -0.197 0.000 3.229 94 N HA 0.149 4.887 4.740 -0.003 0.000 0.275 94 N C -0.331 175.146 175.510 -0.055 0.000 1.225 94 N CA -0.395 52.596 53.050 -0.099 0.000 1.119 94 N CB -0.214 38.228 38.487 -0.076 0.000 1.392 94 N HN 0.073 nan 8.380 nan 0.000 0.520 95 c N 1.372 119.960 118.600 -0.020 0.000 2.679 95 c HA 0.539 5.107 4.570 -0.003 0.000 0.417 95 c C 0.984 175.037 174.090 -0.062 0.000 1.302 95 c CA -0.557 55.755 56.329 -0.028 0.000 1.973 95 c CB -0.819 41.770 42.510 0.131 0.000 2.715 95 c HN 0.590 nan 8.230 nan 0.000 0.628 96 A N 2.525 125.200 122.820 -0.241 0.000 2.427 96 A HA 0.769 5.087 4.320 -0.003 0.000 0.298 96 A C -1.518 175.855 177.584 -0.351 0.000 1.036 96 A CA -0.367 51.582 52.037 -0.147 0.000 0.701 96 A CB 0.739 19.688 19.000 -0.086 0.000 1.250 96 A HN 0.786 nan 8.150 nan 0.000 0.412 97 Y N 0.829 121.150 120.300 0.034 0.000 2.462 97 Y HA 0.521 5.068 4.550 -0.004 0.000 0.346 97 Y C 0.315 176.246 175.900 0.051 0.000 0.976 97 Y CA -0.584 57.544 58.100 0.047 0.000 1.044 97 Y CB 2.259 40.756 38.460 0.062 0.000 1.230 97 Y HN 0.720 nan 8.280 nan 0.000 0.455 98 K N 1.382 121.901 120.400 0.198 0.000 2.205 98 K HA 0.406 4.724 4.320 -0.003 0.000 0.279 98 K C -0.908 175.800 176.600 0.180 0.000 1.027 98 K CA -0.202 56.174 56.287 0.148 0.000 0.932 98 K CB 0.676 33.235 32.500 0.099 0.000 1.032 98 K HN 0.695 nan 8.250 nan 0.000 0.466 99 T N 3.101 117.745 114.554 0.149 0.000 2.758 99 T HA 0.242 4.590 4.350 -0.003 0.000 0.285 99 T C -0.993 173.761 174.700 0.091 0.000 0.981 99 T CA -0.439 61.750 62.100 0.149 0.000 0.965 99 T CB 1.295 70.259 68.868 0.159 0.000 0.927 99 T HN 0.529 nan 8.240 nan 0.000 0.448 100 T N 3.738 118.339 114.554 0.078 0.000 2.864 100 T HA 0.356 4.704 4.350 -0.003 0.000 0.299 100 T C -0.348 174.370 174.700 0.030 0.000 1.011 100 T CA -0.743 61.386 62.100 0.048 0.000 0.975 100 T CB 1.454 70.352 68.868 0.051 0.000 0.962 100 T HN 0.452 nan 8.240 nan 0.000 0.448 101 Q N 2.559 122.363 119.800 0.007 0.000 2.261 101 Q HA 0.736 5.074 4.340 -0.003 0.000 0.252 101 Q C -0.857 175.150 176.000 0.011 0.000 0.915 101 Q CA -0.274 55.526 55.803 -0.004 0.000 0.915 101 Q CB 0.914 29.625 28.738 -0.044 0.000 1.204 101 Q HN 0.877 nan 8.270 nan 0.000 0.421 102 A N 3.721 126.554 122.820 0.023 0.000 2.599 102 A HA 0.710 5.028 4.320 -0.003 0.000 0.290 102 A C -1.569 176.030 177.584 0.025 0.000 1.101 102 A CA -1.005 51.046 52.037 0.024 0.000 0.674 102 A CB 1.475 20.494 19.000 0.032 0.000 1.277 102 A HN 0.822 nan 8.150 nan 0.000 0.419 103 N N 0.839 119.547 118.700 0.014 0.000 2.524 103 N HA 0.577 5.315 4.740 -0.003 0.000 0.261 103 N C -1.117 174.378 175.510 -0.025 0.000 0.998 103 N CA -0.569 52.479 53.050 -0.003 0.000 0.915 103 N CB 1.526 40.005 38.487 -0.013 0.000 1.187 103 N HN 0.432 nan 8.380 nan 0.000 0.507 104 K N 0.818 121.200 120.400 -0.029 0.000 2.509 104 K HA 0.371 4.689 4.320 -0.003 0.000 0.266 104 K C -0.867 175.684 176.600 -0.082 0.000 0.987 104 K CA -0.833 55.434 56.287 -0.032 0.000 0.868 104 K CB 1.011 33.546 32.500 0.058 0.000 1.421 104 K HN 0.528 nan 8.250 nan 0.000 0.444 105 H N 0.654 119.753 119.070 0.048 0.000 2.790 105 H HA 0.232 4.786 4.556 -0.003 0.000 0.358 105 H C 0.476 175.815 175.328 0.017 0.000 1.103 105 H CA 0.042 56.111 56.048 0.035 0.000 1.426 105 H CB 0.336 30.114 29.762 0.026 0.000 1.424 105 H HN 0.441 nan 8.280 nan 0.000 0.599 106 I N -0.107 120.523 120.570 0.101 0.000 2.607 106 I HA 0.553 4.721 4.170 -0.003 0.000 0.305 106 I C -0.907 175.117 176.117 -0.155 0.000 0.995 106 I CA -1.047 60.222 61.300 -0.051 0.000 1.148 106 I CB 1.534 39.548 38.000 0.023 0.000 1.323 106 I HN 0.306 nan 8.210 nan 0.000 0.461 107 I N 5.542 125.880 120.570 -0.387 0.000 2.447 107 I HA 0.479 4.647 4.170 -0.003 0.000 0.287 107 I C -0.338 175.518 176.117 -0.434 0.000 1.023 107 I CA -0.555 60.564 61.300 -0.301 0.000 1.083 107 I CB 1.917 39.784 38.000 -0.222 0.000 1.245 107 I HN 0.563 nan 8.210 nan 0.000 0.434 108 V N 2.637 122.410 119.914 -0.235 0.000 2.769 108 V HA 0.993 5.111 4.120 -0.003 0.000 0.312 108 V C -0.046 176.015 176.094 -0.055 0.000 1.061 108 V CA -0.873 61.315 62.300 -0.187 0.000 0.931 108 V CB 1.679 33.382 31.823 -0.201 0.000 1.010 108 V HN 0.770 nan 8.190 nan 0.000 0.433 109 A N 2.302 125.123 122.820 0.002 0.000 2.309 109 A HA 0.768 5.086 4.320 -0.003 0.000 0.298 109 A C -0.075 177.442 177.584 -0.111 0.000 1.165 109 A CA -0.311 51.737 52.037 0.019 0.000 0.821 109 A CB 0.453 19.498 19.000 0.076 0.000 1.102 109 A HN 1.170 nan 8.150 nan 0.000 0.500 110 c N 1.341 119.840 118.600 -0.168 0.000 2.561 110 c HA 0.931 5.499 4.570 -0.003 0.000 0.319 110 c C -0.085 173.675 174.090 -0.550 0.000 1.198 110 c CA -0.486 55.518 56.329 -0.541 0.000 1.665 110 c CB 1.466 43.355 42.510 -1.034 0.000 2.258 110 c HN 0.964 nan 8.230 nan 0.000 0.493 111 E N 0.375 120.265 120.200 -0.516 0.000 2.407 111 E HA 0.548 4.896 4.350 -0.003 0.000 0.279 111 E C -0.416 176.173 176.600 -0.020 0.000 1.012 111 E CA 0.549 56.875 56.400 -0.122 0.000 0.800 111 E CB 2.111 31.791 29.700 -0.033 0.000 1.276 111 E HN 1.458 nan 8.360 nan 0.000 0.452 112 G N 2.308 111.204 108.800 0.160 0.000 2.592 112 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.684 112 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.684 112 G C -1.027 173.965 174.900 0.152 0.000 1.291 112 G CA -0.268 44.899 45.100 0.112 0.000 0.891 112 G HN 0.595 nan 8.290 nan 0.000 0.544 113 N N 1.025 119.774 118.700 0.081 0.000 2.531 113 N HA 0.564 5.302 4.740 -0.003 0.000 0.268 113 N C -1.804 173.730 175.510 0.039 0.000 1.023 113 N CA -1.179 51.908 53.050 0.062 0.000 0.896 113 N CB 1.350 39.859 38.487 0.036 0.000 1.233 113 N HN 0.671 nan 8.380 nan 0.000 0.512 114 P HA 0.019 nan 4.420 nan 0.000 0.272 114 P C -1.263 176.088 177.300 0.085 0.000 1.230 114 P CA -0.038 63.091 63.100 0.049 0.000 0.788 114 P CB 0.683 32.396 31.700 0.022 0.000 0.949 115 Y N 2.374 122.633 120.300 -0.069 0.000 2.556 115 Y HA 0.365 4.912 4.550 -0.005 0.000 0.352 115 Y C 0.052 175.874 175.900 -0.129 0.000 1.006 115 Y CA -0.371 57.674 58.100 -0.092 0.000 1.277 115 Y CB -0.105 38.291 38.460 -0.106 0.000 1.136 115 Y HN 0.254 nan 8.280 nan 0.000 0.523 116 V N 3.977 123.709 119.914 -0.303 0.000 3.102 116 V HA 0.756 4.874 4.120 -0.003 0.000 0.312 116 V C -2.976 172.855 176.094 -0.438 0.000 1.135 116 V CA -3.371 58.744 62.300 -0.308 0.000 1.022 116 V CB 1.999 33.721 31.823 -0.169 0.000 1.056 116 V HN 0.476 nan 8.190 nan 0.000 0.436 117 P HA 0.305 nan 4.420 nan 0.000 0.271 117 P C 0.456 177.350 177.300 -0.677 0.000 1.216 117 P CA 0.255 62.876 63.100 -0.798 0.000 0.771 117 P CB 1.074 31.907 31.700 -1.445 0.000 0.864 118 V N -0.163 119.534 119.914 -0.362 0.000 3.548 118 V HA 0.366 4.484 4.120 -0.003 0.000 0.279 118 V C 0.079 176.338 176.094 0.275 0.000 1.446 118 V CA 0.364 62.656 62.300 -0.013 0.000 1.023 118 V CB -0.751 31.069 31.823 -0.005 0.000 0.820 118 V HN 0.562 nan 8.190 nan 0.000 0.438 119 H N -0.380 118.770 119.070 0.133 0.000 2.974 119 H HA 0.591 5.147 4.556 -0.000 0.000 0.366 119 H C -1.908 173.588 175.328 0.281 0.000 1.155 119 H CA -0.891 55.318 56.048 0.268 0.000 1.186 119 H CB 2.029 31.854 29.762 0.105 0.000 1.799 119 H HN 0.129 nan 8.280 nan 0.000 0.541 120 F N 4.447 124.113 119.950 -0.475 0.000 2.390 120 F HA 0.206 4.731 4.527 -0.004 0.000 0.361 120 F C 0.509 175.818 175.800 -0.819 0.000 1.124 120 F CA -0.151 57.502 58.000 -0.578 0.000 1.149 120 F CB 0.874 39.220 39.000 -1.091 0.000 1.160 120 F HN 0.788 nan 8.300 nan 0.000 0.501 121 D N 3.605 123.606 120.400 -0.665 0.000 2.197 121 D HA 0.340 4.978 4.640 -0.003 0.000 0.212 121 D C -0.157 176.028 176.300 -0.193 0.000 0.963 121 D CA 1.270 55.125 54.000 -0.242 0.000 0.864 121 D CB 0.418 41.201 40.800 -0.028 0.000 1.009 121 D HN 0.590 nan 8.370 nan 0.000 0.479 122 A N -1.282 121.294 122.820 -0.407 0.000 2.544 122 A HA 0.570 4.888 4.320 -0.003 0.000 0.291 122 A C -1.220 176.256 177.584 -0.179 0.000 1.055 122 A CA -0.390 51.570 52.037 -0.128 0.000 0.651 122 A CB 0.676 19.643 19.000 -0.055 0.000 1.296 122 A HN 0.105 nan 8.150 nan 0.000 0.431 123 S N -0.688 115.055 115.700 0.072 0.000 2.621 123 S HA 0.875 5.343 4.470 -0.003 0.000 0.302 123 S C -0.296 174.348 174.600 0.074 0.000 1.093 123 S CA -0.173 58.084 58.200 0.095 0.000 1.017 123 S CB 1.513 64.831 63.200 0.196 0.000 1.077 123 S HN 2.263 nan 8.310 nan 0.000 0.517 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.367 62.300 0.112 0.000 1.235 124 V CB 0.000 31.868 31.823 0.076 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556