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 3d8y_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 0.012 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.453 122.661 120.200 0.014 0.000 2.180 2 E HA 0.075 4.426 4.350 0.003 0.000 0.283 2 E C -0.273 176.338 176.600 0.019 0.000 1.061 2 E CA -0.307 56.103 56.400 0.016 0.000 0.861 2 E CB 0.819 30.529 29.700 0.016 0.000 1.056 2 E HN 0.550 nan 8.360 nan 0.000 0.407 3 T N 1.378 115.943 114.554 0.018 0.000 2.813 3 T HA 0.247 4.599 4.350 0.003 0.000 0.297 3 T C 1.308 176.020 174.700 0.019 0.000 1.036 3 T CA -0.134 61.975 62.100 0.016 0.000 1.044 3 T CB 1.540 70.415 68.868 0.012 0.000 0.993 3 T HN 0.482 nan 8.240 nan 0.000 0.535 4 A N 1.590 124.414 122.820 0.007 0.000 1.908 4 A HA 0.108 4.430 4.320 0.003 0.000 0.218 4 A C 2.683 180.274 177.584 0.012 0.000 1.181 4 A CA 2.006 54.039 52.037 -0.007 0.000 0.627 4 A CB -1.580 17.385 19.000 -0.057 0.000 0.818 4 A HN 1.285 nan 8.150 nan 0.000 0.445 5 A N -0.259 122.561 122.820 0.000 0.000 1.902 5 A HA 0.153 4.475 4.320 0.003 0.000 0.217 5 A C 2.503 180.150 177.584 0.104 0.000 1.181 5 A CA 2.135 54.187 52.037 0.024 0.000 0.623 5 A CB -0.984 18.006 19.000 -0.017 0.000 0.818 5 A HN 1.081 nan 8.150 nan 0.000 0.443 6 A N -0.361 122.500 122.820 0.068 0.000 1.930 6 A HA -0.139 4.182 4.320 0.003 0.000 0.217 6 A C 2.130 179.756 177.584 0.070 0.000 1.175 6 A CA 1.906 53.983 52.037 0.067 0.000 0.627 6 A CB -0.434 18.589 19.000 0.038 0.000 0.815 6 A HN 0.547 nan 8.150 nan 0.000 0.443 7 K N -1.433 119.007 120.400 0.066 0.000 2.057 7 K HA -0.171 4.151 4.320 0.003 0.000 0.207 7 K C 1.791 178.423 176.600 0.054 0.000 1.049 7 K CA 1.634 57.947 56.287 0.044 0.000 0.931 7 K CB -0.334 32.195 32.500 0.048 0.000 0.714 7 K HN 0.414 nan 8.250 nan 0.000 0.440 8 F N 2.282 122.241 119.950 0.014 0.000 2.095 8 F HA -0.194 4.334 4.527 0.002 0.000 0.298 8 F C 1.850 177.695 175.800 0.074 0.000 1.104 8 F CA 1.836 59.891 58.000 0.092 0.000 1.232 8 F CB -0.064 38.978 39.000 0.069 0.000 0.987 8 F HN 0.131 nan 8.300 nan 0.000 0.475 9 E N -0.131 120.191 120.200 0.204 0.000 2.085 9 E HA -0.280 4.072 4.350 0.003 0.000 0.194 9 E C 2.340 178.925 176.600 -0.026 0.000 0.994 9 E CA 1.316 57.777 56.400 0.101 0.000 0.801 9 E CB -0.322 29.461 29.700 0.138 0.000 0.743 9 E HN 0.418 nan 8.360 nan 0.000 0.453 10 R N 0.962 121.438 120.500 -0.040 0.000 2.075 10 R HA -0.157 4.185 4.340 0.003 0.000 0.232 10 R C 2.175 178.395 176.300 -0.135 0.000 1.126 10 R CA 1.521 57.587 56.100 -0.056 0.000 0.963 10 R CB 0.072 30.345 30.300 -0.044 0.000 0.858 10 R HN 0.194 nan 8.270 nan 0.000 0.435 11 Q N -1.469 118.124 119.800 -0.345 0.000 2.245 11 Q HA -0.084 4.258 4.340 0.003 0.000 0.201 11 Q C 0.894 176.253 176.000 -1.068 0.000 0.955 11 Q CA 0.870 56.244 55.803 -0.716 0.000 0.870 11 Q CB 0.412 28.558 28.738 -0.986 0.000 0.945 11 Q HN 0.584 nan 8.270 nan 0.000 0.461 12 H N -2.199 116.533 119.070 -0.563 0.000 3.535 12 H HA 0.254 4.811 4.556 0.002 0.000 0.260 12 H C -0.002 175.119 175.328 -0.345 0.000 1.173 12 H CA -0.026 55.591 56.048 -0.718 0.000 1.168 12 H CB 0.952 30.044 29.762 -1.115 0.000 1.568 12 H HN 0.078 nan 8.280 nan 0.000 0.602 13 M N 1.496 121.067 119.600 -0.049 0.000 2.129 13 M HA 0.221 4.703 4.480 0.003 0.000 0.348 13 M C -0.588 175.791 176.300 0.132 0.000 1.116 13 M CA -0.275 55.068 55.300 0.071 0.000 1.022 13 M CB 1.460 34.119 32.600 0.098 0.000 1.599 13 M HN -0.019 nan 8.290 nan 0.000 0.449 14 D N 1.116 121.579 120.400 0.104 0.000 2.517 14 D HA 0.307 4.949 4.640 0.003 0.000 0.263 14 D C 0.137 176.535 176.300 0.165 0.000 1.233 14 D CA -0.006 54.059 54.000 0.108 0.000 0.849 14 D CB 0.793 41.655 40.800 0.104 0.000 1.261 14 D HN 0.415 nan 8.370 nan 0.000 0.516 15 S N -0.362 115.411 115.700 0.122 0.000 2.515 15 S HA -0.065 4.407 4.470 0.003 0.000 0.231 15 S C 1.838 176.504 174.600 0.111 0.000 0.987 15 S CA 0.325 58.598 58.200 0.122 0.000 0.936 15 S CB 0.199 63.451 63.200 0.087 0.000 0.766 15 S HN 0.368 nan 8.310 nan 0.000 0.528 16 S N 0.648 116.410 115.700 0.103 0.000 2.387 16 S HA -0.003 4.469 4.470 0.003 0.000 0.226 16 S C 1.141 175.770 174.600 0.048 0.000 1.026 16 S CA 0.734 58.971 58.200 0.063 0.000 0.972 16 S CB -0.022 63.203 63.200 0.043 0.000 0.814 16 S HN 0.515 nan 8.310 nan 0.000 0.477 17 T N 0.455 115.047 114.554 0.062 0.000 2.859 17 T HA 0.381 4.732 4.350 0.003 0.000 0.281 17 T C 0.951 175.583 174.700 -0.113 0.000 1.005 17 T CA -0.535 61.538 62.100 -0.045 0.000 1.025 17 T CB 1.478 70.285 68.868 -0.101 0.000 0.977 17 T HN 0.041 nan 8.240 nan 0.000 0.458 18 S N 2.788 118.412 115.700 -0.125 0.000 2.371 18 S HA 0.328 4.800 4.470 0.003 0.000 0.224 18 S C 0.802 175.248 174.600 -0.256 0.000 1.029 18 S CA 0.724 58.859 58.200 -0.108 0.000 0.978 18 S CB 0.023 63.186 63.200 -0.061 0.000 0.833 18 S HN 1.110 nan 8.310 nan 0.000 0.466 19 A N -0.625 121.987 122.820 -0.347 0.000 1.829 19 A HA 0.602 4.924 4.320 0.003 0.000 0.237 19 A C 0.273 177.694 177.584 -0.270 0.000 1.992 19 A CA 0.159 51.957 52.037 -0.399 0.000 1.945 19 A CB -0.686 18.187 19.000 -0.212 0.000 0.649 19 A HN 0.304 nan 8.150 nan 0.000 0.921 20 A N 0.022 122.669 122.820 -0.288 0.000 2.013 20 A HA 0.535 4.857 4.320 0.003 0.000 0.204 20 A C 1.259 178.728 177.584 -0.192 0.000 1.262 20 A CA 1.048 52.979 52.037 -0.176 0.000 0.800 20 A CB -0.331 18.599 19.000 -0.116 0.000 0.909 20 A HN 1.723 nan 8.150 nan 0.000 0.472 21 S N 2.051 117.552 115.700 -0.332 0.000 3.523 21 S HA -0.122 4.349 4.470 0.003 0.000 0.218 21 S C 0.668 175.207 174.600 -0.101 0.000 0.645 21 S CA 0.442 58.393 58.200 -0.415 0.000 1.390 21 S CB -1.658 61.135 63.200 -0.677 0.000 1.199 21 S HN 1.323 nan 8.310 nan 0.000 0.375 22 S N 1.255 116.968 115.700 0.022 0.000 2.563 22 S HA 0.154 4.626 4.470 0.003 0.000 0.269 22 S C 1.475 176.121 174.600 0.076 0.000 1.364 22 S CA 0.079 58.304 58.200 0.041 0.000 1.010 22 S CB 0.872 64.101 63.200 0.049 0.000 0.877 22 S HN 0.550 nan 8.310 nan 0.000 0.549 23 S N 1.302 117.034 115.700 0.053 0.000 2.420 23 S HA -0.138 4.334 4.470 0.003 0.000 0.237 23 S C 1.614 176.266 174.600 0.087 0.000 1.023 23 S CA 1.407 59.645 58.200 0.063 0.000 0.991 23 S CB -0.848 62.377 63.200 0.042 0.000 0.792 23 S HN 0.751 nan 8.310 nan 0.000 0.488 24 N N -0.303 118.445 118.700 0.080 0.000 2.463 24 N HA -0.020 4.721 4.740 0.003 0.000 0.181 24 N C 1.219 176.775 175.510 0.077 0.000 1.078 24 N CA 0.417 53.507 53.050 0.066 0.000 0.902 24 N CB -0.357 38.150 38.487 0.033 0.000 0.970 24 N HN 0.574 nan 8.380 nan 0.000 0.451 25 Y N 1.618 121.908 120.300 -0.017 0.000 2.040 25 Y HA -0.347 4.205 4.550 0.002 0.000 0.275 25 Y C 2.456 178.315 175.900 -0.068 0.000 1.171 25 Y CA 1.720 59.788 58.100 -0.052 0.000 1.123 25 Y CB -0.522 37.911 38.460 -0.046 0.000 0.963 25 Y HN 0.035 nan 8.280 nan 0.000 0.493 26 c N 0.773 119.454 118.600 0.134 0.000 2.446 26 c HA -0.168 4.403 4.570 0.003 0.000 0.277 26 c C 2.487 176.542 174.090 -0.059 0.000 1.275 26 c CA 1.128 57.466 56.329 0.014 0.000 1.727 26 c CB -1.407 41.199 42.510 0.159 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.486 27 N N 0.968 119.719 118.700 0.085 0.000 2.094 27 N HA -0.175 4.567 4.740 0.003 0.000 0.191 27 N C 1.759 177.261 175.510 -0.014 0.000 1.023 27 N CA 1.522 54.641 53.050 0.116 0.000 0.857 27 N CB -0.545 38.003 38.487 0.102 0.000 1.013 27 N HN 0.680 nan 8.380 nan 0.000 0.426 28 Q N -0.478 119.257 119.800 -0.107 0.000 2.049 28 Q HA 0.078 4.419 4.340 0.003 0.000 0.198 28 Q C 2.001 177.851 176.000 -0.251 0.000 0.971 28 Q CA 0.842 56.548 55.803 -0.163 0.000 0.833 28 Q CB -0.016 28.614 28.738 -0.181 0.000 0.896 28 Q HN 0.299 nan 8.270 nan 0.000 0.434 29 M N -0.114 119.225 119.600 -0.435 0.000 2.156 29 M HA -0.069 4.413 4.480 0.003 0.000 0.264 29 M C 2.119 178.259 176.300 -0.267 0.000 1.067 29 M CA 1.205 56.168 55.300 -0.561 0.000 1.131 29 M CB -0.575 31.300 32.600 -1.208 0.000 1.368 29 M HN 0.299 nan 8.290 nan 0.000 0.416 30 M N -0.055 119.424 119.600 -0.201 0.000 2.149 30 M HA -0.196 4.285 4.480 0.003 0.000 0.261 30 M C 2.071 178.334 176.300 -0.061 0.000 1.064 30 M CA 1.547 56.760 55.300 -0.145 0.000 1.102 30 M CB -1.289 31.033 32.600 -0.463 0.000 1.369 30 M HN 0.266 nan 8.290 nan 0.000 0.408 31 K N 0.453 120.821 120.400 -0.054 0.000 2.001 31 K HA -0.113 4.209 4.320 0.003 0.000 0.208 31 K C 2.132 178.705 176.600 -0.044 0.000 1.048 31 K CA 1.854 58.127 56.287 -0.024 0.000 0.932 31 K CB 0.044 32.531 32.500 -0.023 0.000 0.715 31 K HN 0.364 nan 8.250 nan 0.000 0.437 32 S N 0.343 115.993 115.700 -0.083 0.000 2.423 32 S HA -0.027 4.445 4.470 0.003 0.000 0.231 32 S C 1.603 176.165 174.600 -0.063 0.000 1.014 32 S CA 0.468 58.619 58.200 -0.082 0.000 0.965 32 S CB -0.120 63.006 63.200 -0.123 0.000 0.785 32 S HN 0.215 nan 8.310 nan 0.000 0.495 33 R N 1.866 122.334 120.500 -0.055 0.000 2.320 33 R HA 0.247 4.589 4.340 0.003 0.000 0.211 33 R C -0.108 176.179 176.300 -0.020 0.000 0.931 33 R CA 0.029 56.116 56.100 -0.021 0.000 1.071 33 R CB -1.089 29.239 30.300 0.047 0.000 1.025 33 R HN 0.523 nan 8.270 nan 0.000 0.495 34 N N 0.706 119.396 118.700 -0.016 0.000 2.780 34 N HA -0.176 4.566 4.740 0.003 0.000 0.248 34 N C 0.145 175.657 175.510 0.003 0.000 1.102 34 N CA 0.542 53.590 53.050 -0.002 0.000 0.697 34 N CB -1.491 36.994 38.487 -0.004 0.000 1.028 34 N HN 0.287 nan 8.380 nan 0.000 0.554 35 L N -0.216 121.008 121.223 0.002 0.000 2.667 35 L HA 0.128 4.470 4.340 0.003 0.000 0.232 35 L C 1.567 178.481 176.870 0.073 0.000 1.138 35 L CA 0.833 55.675 54.840 0.004 0.000 0.921 35 L CB 0.147 42.173 42.059 -0.055 0.000 1.180 35 L HN 0.252 nan 8.230 nan 0.000 0.487 36 T N -5.285 109.331 114.554 0.103 0.000 3.200 36 T HA 0.109 4.460 4.350 0.003 0.000 0.284 36 T C 1.190 176.034 174.700 0.239 0.000 1.009 36 T CA -0.407 61.805 62.100 0.187 0.000 0.907 36 T CB 0.455 69.423 68.868 0.167 0.000 1.120 36 T HN 0.097 nan 8.240 nan 0.000 0.534 37 K N 1.202 121.707 120.400 0.175 0.000 2.078 37 K HA -0.000 4.322 4.320 0.003 0.000 0.203 37 K C 1.088 177.814 176.600 0.210 0.000 1.043 37 K CA 1.077 57.472 56.287 0.180 0.000 0.960 37 K CB 0.094 32.647 32.500 0.089 0.000 0.761 37 K HN 0.111 nan 8.250 nan 0.000 0.448 38 D N 0.749 121.203 120.400 0.090 0.000 2.162 38 D HA -0.039 4.603 4.640 0.003 0.000 0.203 38 D C 0.572 176.753 176.300 -0.198 0.000 0.967 38 D CA 0.875 54.861 54.000 -0.023 0.000 0.840 38 D CB 0.307 41.093 40.800 -0.023 0.000 0.972 38 D HN 0.364 nan 8.370 nan 0.000 0.482 39 R N -1.781 118.656 120.500 -0.106 0.000 2.764 39 R HA 0.405 4.747 4.340 0.003 0.000 0.276 39 R C -1.378 175.008 176.300 0.143 0.000 1.021 39 R CA -0.798 55.183 56.100 -0.199 0.000 0.870 39 R CB 0.383 30.594 30.300 -0.149 0.000 1.293 39 R HN -0.171 nan 8.270 nan 0.000 0.469 40 c N 1.839 120.558 118.600 0.197 0.000 2.520 40 c HA 0.239 4.810 4.570 0.003 0.000 0.369 40 c C 0.523 174.726 174.090 0.188 0.000 1.244 40 c CA -0.310 56.160 56.329 0.235 0.000 1.677 40 c CB -0.802 41.796 42.510 0.146 0.000 2.324 40 c HN 0.673 nan 8.230 nan 0.000 0.557 41 K N 6.177 126.698 120.400 0.202 0.000 2.453 41 K HA 0.000 4.322 4.320 0.003 0.000 0.280 41 K C -1.023 175.714 176.600 0.229 0.000 1.045 41 K CA -0.559 55.813 56.287 0.142 0.000 1.059 41 K CB 0.773 33.309 32.500 0.061 0.000 0.901 41 K HN 0.424 nan 8.250 nan 0.000 0.475 42 P HA -0.121 nan 4.420 nan 0.000 0.217 42 P C 0.112 177.524 177.300 0.187 0.000 1.151 42 P CA 0.801 63.993 63.100 0.152 0.000 0.828 42 P CB -0.013 31.732 31.700 0.075 0.000 0.788 43 V N -2.891 117.095 119.914 0.119 0.000 2.686 43 V HA 0.792 4.914 4.120 0.003 0.000 0.306 43 V C -1.471 174.622 176.094 -0.002 0.000 1.065 43 V CA -1.061 61.286 62.300 0.078 0.000 0.894 43 V CB 1.644 33.506 31.823 0.064 0.000 1.004 43 V HN -0.040 nan 8.190 nan 0.000 0.424 44 N N 1.890 120.541 118.700 -0.081 0.000 2.405 44 N HA 0.743 5.485 4.740 0.003 0.000 0.274 44 N C -1.200 174.102 175.510 -0.348 0.000 1.170 44 N CA -0.172 52.733 53.050 -0.241 0.000 0.848 44 N CB 2.824 41.077 38.487 -0.390 0.000 1.629 44 N HN 0.907 nan 8.380 nan 0.000 0.481 45 T N 2.044 116.276 114.554 -0.537 0.000 2.841 45 T HA 0.540 4.891 4.350 0.003 0.000 0.283 45 T C -1.158 173.092 174.700 -0.750 0.000 1.000 45 T CA -0.218 61.500 62.100 -0.637 0.000 0.977 45 T CB 0.299 68.544 68.868 -1.038 0.000 0.979 45 T HN 0.247 nan 8.240 nan 0.000 0.446 46 F N 1.598 121.377 119.950 -0.285 0.000 2.469 46 F HA 0.577 5.106 4.527 0.003 0.000 0.332 46 F C 0.026 175.565 175.800 -0.435 0.000 1.103 46 F CA -1.022 56.803 58.000 -0.291 0.000 0.979 46 F CB 1.492 40.410 39.000 -0.138 0.000 1.137 46 F HN 0.175 nan 8.300 nan 0.000 0.463 47 V N 3.450 123.259 119.914 -0.175 0.000 2.370 47 V HA 0.224 4.346 4.120 0.003 0.000 0.283 47 V C -0.126 175.845 176.094 -0.206 0.000 1.023 47 V CA -0.839 61.369 62.300 -0.152 0.000 0.857 47 V CB 0.866 32.731 31.823 0.070 0.000 0.985 47 V HN 0.639 nan 8.190 nan 0.000 0.443 48 H N 4.254 123.375 119.070 0.086 0.000 2.588 48 H HA 0.501 5.059 4.556 0.003 0.000 0.223 48 H C -0.219 175.141 175.328 0.053 0.000 1.804 48 H CA -0.198 55.884 56.048 0.057 0.000 1.269 48 H CB 0.311 30.080 29.762 0.011 0.000 1.670 48 H HN 0.639 nan 8.280 nan 0.000 0.539 49 E N 0.688 120.967 120.200 0.130 0.000 2.456 49 E HA 0.195 4.546 4.350 0.003 0.000 0.276 49 E C -0.068 176.589 176.600 0.095 0.000 0.981 49 E CA -0.806 55.656 56.400 0.105 0.000 0.814 49 E CB 1.880 31.637 29.700 0.094 0.000 1.382 49 E HN 0.373 nan 8.360 nan 0.000 0.459 50 S N 0.124 115.871 115.700 0.078 0.000 2.573 50 S HA 0.009 4.481 4.470 0.003 0.000 0.277 50 S C 1.186 175.833 174.600 0.078 0.000 1.346 50 S CA -0.464 57.778 58.200 0.070 0.000 1.034 50 S CB 0.516 63.748 63.200 0.053 0.000 0.879 50 S HN 0.533 nan 8.310 nan 0.000 0.528 51 L N 2.831 124.099 121.223 0.076 0.000 2.079 51 L HA 0.029 4.371 4.340 0.003 0.000 0.210 51 L C 2.604 179.506 176.870 0.054 0.000 1.081 51 L CA 2.402 57.291 54.840 0.081 0.000 0.752 51 L CB -1.622 40.482 42.059 0.075 0.000 0.896 51 L HN 0.967 nan 8.230 nan 0.000 0.433 52 A N -0.949 121.896 122.820 0.041 0.000 1.902 52 A HA -0.229 4.093 4.320 0.003 0.000 0.217 52 A C 2.024 179.623 177.584 0.025 0.000 1.181 52 A CA 1.914 53.966 52.037 0.026 0.000 0.623 52 A CB -0.819 18.197 19.000 0.025 0.000 0.818 52 A HN 0.506 nan 8.150 nan 0.000 0.443 53 D N -0.530 119.894 120.400 0.039 0.000 2.144 53 D HA -0.079 4.563 4.640 0.003 0.000 0.200 53 D C 2.039 178.361 176.300 0.037 0.000 0.978 53 D CA 1.323 55.349 54.000 0.042 0.000 0.833 53 D CB -0.202 40.629 40.800 0.053 0.000 0.961 53 D HN 0.227 nan 8.370 nan 0.000 0.470 54 V N 0.575 120.520 119.914 0.052 0.000 2.407 54 V HA -0.192 3.930 4.120 0.003 0.000 0.245 54 V C 2.384 178.460 176.094 -0.030 0.000 1.041 54 V CA 1.316 63.649 62.300 0.055 0.000 1.040 54 V CB -0.481 31.435 31.823 0.155 0.000 0.671 54 V HN 0.165 nan 8.190 nan 0.000 0.455 55 Q N 0.197 119.973 119.800 -0.040 0.000 2.135 55 Q HA -0.198 4.144 4.340 0.003 0.000 0.204 55 Q C 2.366 178.303 176.000 -0.106 0.000 0.981 55 Q CA 1.774 57.516 55.803 -0.101 0.000 0.856 55 Q CB -0.456 28.244 28.738 -0.064 0.000 0.902 55 Q HN 0.669 nan 8.270 nan 0.000 0.425 56 A N 0.371 123.158 122.820 -0.056 0.000 2.076 56 A HA -0.131 4.191 4.320 0.003 0.000 0.220 56 A C 2.249 179.785 177.584 -0.080 0.000 1.160 56 A CA 1.094 53.104 52.037 -0.045 0.000 0.653 56 A CB -0.525 18.475 19.000 0.000 0.000 0.801 56 A HN 0.227 nan 8.150 nan 0.000 0.455 57 V N -0.890 118.965 119.914 -0.099 0.000 2.568 57 V HA -0.316 3.806 4.120 0.003 0.000 0.253 57 V C 2.359 178.320 176.094 -0.223 0.000 1.072 57 V CA 1.817 64.041 62.300 -0.128 0.000 1.084 57 V CB -1.195 30.574 31.823 -0.091 0.000 0.676 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N 0.768 119.169 118.600 -0.331 0.000 2.430 58 c HA -0.047 4.525 4.570 0.003 0.000 0.288 58 c C 2.515 176.191 174.090 -0.690 0.000 1.448 58 c CA 1.150 57.084 56.329 -0.658 0.000 1.784 58 c CB -1.502 40.688 42.510 -0.533 0.000 1.776 58 c HN 0.741 nan 8.230 nan 0.000 0.547 59 S N -1.435 114.078 115.700 -0.311 0.000 2.593 59 S HA 0.210 4.682 4.470 0.003 0.000 0.236 59 S C 0.393 174.983 174.600 -0.017 0.000 0.991 59 S CA -0.389 57.726 58.200 -0.141 0.000 0.963 59 S CB -0.004 63.169 63.200 -0.046 0.000 0.865 59 S HN 0.703 nan 8.310 nan 0.000 0.488 60 Q N 1.463 121.213 119.800 -0.084 0.000 3.028 60 Q HA 0.370 4.712 4.340 0.003 0.000 0.204 60 Q C -0.297 175.626 176.000 -0.129 0.000 1.155 60 Q CA -0.781 54.868 55.803 -0.256 0.000 0.447 60 Q CB 0.233 28.581 28.738 -0.650 0.000 5.412 60 Q HN 0.282 nan 8.270 nan 0.000 0.322 61 K N 2.266 122.403 120.400 -0.437 0.000 2.338 61 K HA 0.026 4.347 4.320 0.003 0.000 0.290 61 K C -0.517 176.060 176.600 -0.038 0.000 1.069 61 K CA 0.096 56.320 56.287 -0.104 0.000 0.941 61 K CB -0.007 32.424 32.500 -0.114 0.000 1.023 61 K HN 0.379 nan 8.250 nan 0.000 0.477 62 N N 3.884 122.572 118.700 -0.019 0.000 2.452 62 N HA 0.061 4.803 4.740 0.003 0.000 0.266 62 N C -0.704 174.661 175.510 -0.241 0.000 1.175 62 N CA -0.398 52.473 53.050 -0.298 0.000 0.945 62 N CB 0.652 39.034 38.487 -0.175 0.000 1.063 62 N HN 0.351 nan 8.380 nan 0.000 0.472 63 V N 0.697 120.420 119.914 -0.318 0.000 3.040 63 V HA 0.779 4.900 4.120 0.003 0.000 0.312 63 V C -0.026 175.948 176.094 -0.200 0.000 1.115 63 V CA -1.225 60.955 62.300 -0.200 0.000 0.998 63 V CB 1.083 32.814 31.823 -0.153 0.000 1.042 63 V HN 0.681 nan 8.190 nan 0.000 0.433 64 A N 1.505 124.245 122.820 -0.133 0.000 2.511 64 A HA 0.474 4.796 4.320 0.003 0.000 0.242 64 A C 0.521 178.040 177.584 -0.108 0.000 1.069 64 A CA 0.027 51.998 52.037 -0.110 0.000 0.763 64 A CB -0.401 18.554 19.000 -0.075 0.000 1.001 64 A HN 1.213 nan 8.150 nan 0.000 0.498 65 c N 2.052 120.593 118.600 -0.098 0.000 2.595 65 c HA 0.181 4.753 4.570 0.003 0.000 0.384 65 c C 2.047 176.099 174.090 -0.063 0.000 1.289 65 c CA -0.505 55.775 56.329 -0.082 0.000 2.372 65 c CB 0.298 42.769 42.510 -0.065 0.000 2.593 65 c HN 1.042 nan 8.230 nan 0.000 0.639 66 K N 1.696 122.061 120.400 -0.058 0.000 2.160 66 K HA -0.187 4.135 4.320 0.003 0.000 0.206 66 K C 1.473 178.050 176.600 -0.039 0.000 1.047 66 K CA 2.007 58.269 56.287 -0.043 0.000 0.930 66 K CB -0.193 32.286 32.500 -0.035 0.000 0.720 66 K HN 0.784 nan 8.250 nan 0.000 0.450 67 N N -0.405 118.269 118.700 -0.044 0.000 2.461 67 N HA -0.021 4.721 4.740 0.003 0.000 0.188 67 N C 0.979 176.469 175.510 -0.033 0.000 1.134 67 N CA 1.065 54.092 53.050 -0.039 0.000 0.878 67 N CB 0.484 38.942 38.487 -0.049 0.000 0.972 67 N HN 0.266 nan 8.380 nan 0.000 0.456 68 G N -1.217 107.561 108.800 -0.036 0.000 2.195 68 G HA2 -0.272 3.690 3.960 0.003 0.000 0.246 68 G HA3 -0.272 3.690 3.960 0.003 0.000 0.246 68 G C -0.124 174.758 174.900 -0.031 0.000 0.984 68 G CA 0.029 45.110 45.100 -0.032 0.000 0.633 68 G HN 0.393 nan 8.290 nan 0.000 0.525 69 Q N 0.338 120.120 119.800 -0.030 0.000 2.443 69 Q HA 0.435 4.776 4.340 0.003 0.000 0.232 69 Q C 1.654 177.628 176.000 -0.042 0.000 1.026 69 Q CA 0.973 56.763 55.803 -0.022 0.000 0.924 69 Q CB 0.846 29.580 28.738 -0.006 0.000 1.256 69 Q HN 0.618 nan 8.270 nan 0.000 0.519 70 T N -2.600 111.933 114.554 -0.036 0.000 3.105 70 T HA 0.021 4.373 4.350 0.003 0.000 0.253 70 T C 0.558 175.193 174.700 -0.108 0.000 1.047 70 T CA -0.142 61.917 62.100 -0.069 0.000 0.944 70 T CB -0.041 68.801 68.868 -0.043 0.000 1.016 70 T HN 0.543 nan 8.240 nan 0.000 0.544 71 N N 0.677 119.345 118.700 -0.054 0.000 2.376 71 N HA 0.155 4.896 4.740 0.003 0.000 0.249 71 N C -0.448 175.011 175.510 -0.085 0.000 1.140 71 N CA -0.446 52.616 53.050 0.020 0.000 0.870 71 N CB -0.754 37.837 38.487 0.175 0.000 1.124 71 N HN 0.285 nan 8.380 nan 0.000 0.505 72 c N 0.493 118.898 118.600 -0.325 0.000 2.365 72 c HA 0.599 5.171 4.570 0.003 0.000 0.349 72 c C -0.706 172.973 174.090 -0.685 0.000 1.191 72 c CA -0.387 55.759 56.329 -0.305 0.000 2.114 72 c CB -0.144 42.250 42.510 -0.193 0.000 2.367 72 c HN 0.423 nan 8.230 nan 0.000 0.530 73 Y N 0.623 120.846 120.300 -0.129 0.000 2.433 73 Y HA 0.458 5.010 4.550 0.003 0.000 0.337 73 Y C -0.089 175.704 175.900 -0.178 0.000 1.026 73 Y CA -0.438 57.576 58.100 -0.144 0.000 1.037 73 Y CB 1.144 39.519 38.460 -0.142 0.000 1.245 73 Y HN 0.618 nan 8.280 nan 0.000 0.443 74 Q N 2.188 121.942 119.800 -0.076 0.000 2.271 74 Q HA 0.512 4.853 4.340 0.003 0.000 0.258 74 Q C -0.475 175.434 176.000 -0.151 0.000 0.936 74 Q CA -0.848 54.893 55.803 -0.103 0.000 0.909 74 Q CB 1.278 29.951 28.738 -0.107 0.000 1.253 74 Q HN 0.801 nan 8.270 nan 0.000 0.440 75 S N 3.065 118.732 115.700 -0.055 0.000 2.549 75 S HA 0.037 4.508 4.470 0.003 0.000 0.283 75 S C 0.366 175.021 174.600 0.090 0.000 1.320 75 S CA -0.300 57.882 58.200 -0.031 0.000 1.058 75 S CB 0.343 63.574 63.200 0.050 0.000 0.882 75 S HN 0.671 nan 8.310 nan 0.000 0.498 76 Y N 2.204 122.596 120.300 0.153 0.000 2.293 76 Y HA 0.079 4.630 4.550 0.002 0.000 0.291 76 Y C 1.544 177.592 175.900 0.245 0.000 1.137 76 Y CA 0.419 58.612 58.100 0.155 0.000 1.202 76 Y CB -0.431 38.082 38.460 0.089 0.000 0.990 76 Y HN 0.580 nan 8.280 nan 0.000 0.537 77 S N -0.743 115.139 115.700 0.302 0.000 2.621 77 S HA 0.361 4.832 4.470 0.003 0.000 0.302 77 S C 0.108 174.607 174.600 -0.170 0.000 1.093 77 S CA -0.797 57.477 58.200 0.124 0.000 1.017 77 S CB 1.361 64.612 63.200 0.084 0.000 1.077 77 S HN 0.288 nan 8.310 nan 0.000 0.517 78 T N 0.383 114.680 114.554 -0.428 0.000 2.903 78 T HA 0.473 4.824 4.350 0.003 0.000 0.314 78 T C -0.144 174.466 174.700 -0.151 0.000 1.078 78 T CA -0.202 61.620 62.100 -0.463 0.000 1.114 78 T CB -0.085 68.581 68.868 -0.337 0.000 0.987 78 T HN 0.486 nan 8.240 nan 0.000 0.548 79 M N 1.656 121.207 119.600 -0.081 0.000 2.572 79 M HA 0.364 4.846 4.480 0.003 0.000 0.299 79 M C 0.058 176.383 176.300 0.040 0.000 1.205 79 M CA -0.902 54.404 55.300 0.010 0.000 0.876 79 M CB 2.628 35.259 32.600 0.052 0.000 1.728 79 M HN 0.763 nan 8.290 nan 0.000 0.458 80 S N 3.247 118.992 115.700 0.075 0.000 2.481 80 S HA 0.594 5.066 4.470 0.003 0.000 0.276 80 S C -0.661 174.050 174.600 0.184 0.000 1.247 80 S CA -0.595 57.678 58.200 0.121 0.000 1.053 80 S CB -0.309 62.970 63.200 0.132 0.000 0.925 80 S HN 0.546 nan 8.310 nan 0.000 0.491 81 I N 1.837 122.506 120.570 0.164 0.000 2.969 81 I HA 0.715 4.887 4.170 0.003 0.000 0.307 81 I C -0.944 175.245 176.117 0.119 0.000 1.149 81 I CA -0.763 60.589 61.300 0.087 0.000 1.008 81 I CB 2.531 40.562 38.000 0.053 0.000 1.232 81 I HN 0.333 nan 8.210 nan 0.000 0.435 82 T N 2.018 116.612 114.554 0.066 0.000 2.840 82 T HA 0.358 4.709 4.350 0.003 0.000 0.287 82 T C -1.070 173.680 174.700 0.085 0.000 0.991 82 T CA -0.424 61.735 62.100 0.099 0.000 0.964 82 T CB 1.054 69.975 68.868 0.088 0.000 0.954 82 T HN 0.509 nan 8.240 nan 0.000 0.438 83 D N 1.874 122.309 120.400 0.059 0.000 2.256 83 D HA 0.356 4.998 4.640 0.003 0.000 0.250 83 D C -0.366 175.994 176.300 0.100 0.000 1.093 83 D CA -0.203 53.820 54.000 0.038 0.000 0.882 83 D CB 1.190 42.013 40.800 0.038 0.000 1.185 83 D HN 0.493 nan 8.370 nan 0.000 0.437 84 c N 2.758 121.408 118.600 0.083 0.000 2.322 84 c HA 0.561 5.133 4.570 0.003 0.000 0.324 84 c C 0.435 174.635 174.090 0.184 0.000 1.284 84 c CA -0.851 55.553 56.329 0.125 0.000 1.606 84 c CB 0.487 42.991 42.510 -0.010 0.000 2.251 84 c HN 0.510 nan 8.230 nan 0.000 0.502 85 R N 2.438 123.118 120.500 0.299 0.000 2.532 85 R HA 0.314 4.655 4.340 0.003 0.000 0.297 85 R C -0.453 176.006 176.300 0.266 0.000 0.984 85 R CA -0.280 55.976 56.100 0.260 0.000 0.884 85 R CB 1.081 31.463 30.300 0.137 0.000 1.182 85 R HN 0.901 nan 8.270 nan 0.000 0.442 86 E N 2.694 122.982 120.200 0.147 0.000 2.415 86 E HA -0.010 4.342 4.350 0.003 0.000 0.263 86 E C -0.294 176.235 176.600 -0.118 0.000 0.995 86 E CA 0.172 56.435 56.400 -0.227 0.000 0.915 86 E CB 0.778 30.341 29.700 -0.228 0.000 0.951 86 E HN 0.654 nan 8.360 nan 0.000 0.449 87 T N 1.015 115.473 114.554 -0.160 0.000 2.828 87 T HA 0.221 4.572 4.350 0.003 0.000 0.290 87 T C 1.308 175.966 174.700 -0.070 0.000 1.019 87 T CA -0.345 61.709 62.100 -0.077 0.000 1.031 87 T CB 1.486 70.316 68.868 -0.064 0.000 1.001 87 T HN 0.500 nan 8.240 nan 0.000 0.531 88 G N 0.406 109.183 108.800 -0.038 0.000 2.432 88 G HA2 -0.171 3.790 3.960 0.003 0.000 0.219 88 G HA3 -0.171 3.790 3.960 0.003 0.000 0.219 88 G C 1.674 176.555 174.900 -0.032 0.000 1.135 88 G CA 0.771 45.853 45.100 -0.029 0.000 0.767 88 G HN 0.972 nan 8.290 nan 0.000 0.550 89 S N -0.365 115.314 115.700 -0.035 0.000 2.562 89 S HA 0.198 4.670 4.470 0.003 0.000 0.221 89 S C 1.258 175.832 174.600 -0.044 0.000 0.975 89 S CA 0.524 58.705 58.200 -0.032 0.000 0.918 89 S CB -0.061 63.124 63.200 -0.024 0.000 0.772 89 S HN 0.228 nan 8.310 nan 0.000 0.531 90 S N 2.494 118.151 115.700 -0.072 0.000 2.515 90 S HA 0.244 4.716 4.470 0.003 0.000 0.285 90 S C -0.587 173.983 174.600 -0.051 0.000 1.265 90 S CA -0.280 57.863 58.200 -0.095 0.000 1.079 90 S CB -0.107 62.977 63.200 -0.194 0.000 0.877 90 S HN 0.285 nan 8.310 nan 0.000 0.493 91 K N 4.662 125.045 120.400 -0.028 0.000 2.463 91 K HA 0.138 4.460 4.320 0.003 0.000 0.255 91 K C -0.792 175.833 176.600 0.042 0.000 0.942 91 K CA -0.594 55.703 56.287 0.016 0.000 0.814 91 K CB 1.264 33.771 32.500 0.012 0.000 1.122 91 K HN 0.786 nan 8.250 nan 0.000 0.425 92 Y N 5.302 125.585 120.300 -0.030 0.000 2.904 92 Y HA -0.071 4.481 4.550 0.003 0.000 0.336 92 Y C -0.879 175.016 175.900 -0.010 0.000 1.263 92 Y CA -0.273 57.818 58.100 -0.014 0.000 1.547 92 Y CB 0.654 39.110 38.460 -0.007 0.000 1.272 92 Y HN 0.486 nan 8.280 nan 0.000 0.596 93 P HA 0.047 nan 4.420 nan 0.000 0.255 93 P C -0.710 176.360 177.300 -0.383 0.000 1.248 93 P CA 0.422 62.926 63.100 -0.993 0.000 0.807 93 P CB 0.291 31.484 31.700 -0.846 0.000 1.150 94 N N 0.614 119.195 118.700 -0.198 0.000 3.188 94 N HA 0.085 4.826 4.740 0.003 0.000 0.279 94 N C -0.408 175.062 175.510 -0.066 0.000 1.213 94 N CA -0.177 52.811 53.050 -0.103 0.000 1.138 94 N CB -0.841 37.601 38.487 -0.075 0.000 1.417 94 N HN 0.124 nan 8.380 nan 0.000 0.526 95 c N 1.110 119.688 118.600 -0.036 0.000 2.629 95 c HA 0.581 5.153 4.570 0.003 0.000 0.410 95 c C 1.090 175.129 174.090 -0.086 0.000 1.339 95 c CA -0.938 55.364 56.329 -0.044 0.000 1.810 95 c CB -1.249 41.338 42.510 0.129 0.000 2.549 95 c HN 0.576 nan 8.230 nan 0.000 0.589 96 A N 3.694 126.333 122.820 -0.301 0.000 2.355 96 A HA 0.836 5.157 4.320 0.003 0.000 0.317 96 A C -1.324 175.990 177.584 -0.451 0.000 1.094 96 A CA -0.362 51.550 52.037 -0.209 0.000 0.764 96 A CB 0.699 19.632 19.000 -0.112 0.000 1.230 96 A HN 0.815 nan 8.150 nan 0.000 0.448 97 Y N 0.600 120.921 120.300 0.035 0.000 2.477 97 Y HA 0.472 5.024 4.550 0.003 0.000 0.347 97 Y C 0.213 176.145 175.900 0.053 0.000 0.981 97 Y CA -0.675 57.455 58.100 0.049 0.000 1.033 97 Y CB 2.254 40.754 38.460 0.066 0.000 1.245 97 Y HN 0.710 nan 8.280 nan 0.000 0.455 98 K N 1.694 122.216 120.400 0.204 0.000 2.258 98 K HA 0.372 4.694 4.320 0.003 0.000 0.284 98 K C -0.899 175.804 176.600 0.172 0.000 1.051 98 K CA -0.164 56.210 56.287 0.146 0.000 0.923 98 K CB 0.619 33.178 32.500 0.098 0.000 1.046 98 K HN 0.697 nan 8.250 nan 0.000 0.474 99 T N 3.479 118.120 114.554 0.146 0.000 2.744 99 T HA 0.218 4.569 4.350 0.003 0.000 0.291 99 T C -0.888 173.863 174.700 0.086 0.000 0.957 99 T CA -0.332 61.855 62.100 0.145 0.000 1.002 99 T CB 1.175 70.140 68.868 0.161 0.000 0.919 99 T HN 0.538 nan 8.240 nan 0.000 0.468 100 T N 3.845 118.445 114.554 0.076 0.000 2.864 100 T HA 0.334 4.685 4.350 0.003 0.000 0.299 100 T C -0.360 174.357 174.700 0.028 0.000 1.011 100 T CA -0.747 61.381 62.100 0.046 0.000 0.975 100 T CB 1.499 70.399 68.868 0.052 0.000 0.962 100 T HN 0.432 nan 8.240 nan 0.000 0.448 101 Q N 2.496 122.296 119.800 -0.000 0.000 2.288 101 Q HA 0.727 5.068 4.340 0.003 0.000 0.254 101 Q C -0.797 175.209 176.000 0.010 0.000 0.932 101 Q CA -0.194 55.602 55.803 -0.012 0.000 0.902 101 Q CB 0.827 29.529 28.738 -0.061 0.000 1.203 101 Q HN 0.900 nan 8.270 nan 0.000 0.415 102 A N 3.858 126.694 122.820 0.027 0.000 2.599 102 A HA 0.624 4.945 4.320 0.003 0.000 0.290 102 A C -1.575 176.030 177.584 0.035 0.000 1.101 102 A CA -0.942 51.113 52.037 0.030 0.000 0.674 102 A CB 1.409 20.433 19.000 0.040 0.000 1.277 102 A HN 0.781 nan 8.150 nan 0.000 0.419 103 N N 1.277 119.990 118.700 0.023 0.000 2.518 103 N HA 0.454 5.196 4.740 0.003 0.000 0.254 103 N C -1.284 174.220 175.510 -0.010 0.000 0.979 103 N CA -0.190 52.864 53.050 0.007 0.000 0.930 103 N CB 1.515 39.998 38.487 -0.007 0.000 1.152 103 N HN 0.564 nan 8.380 nan 0.000 0.505 104 K N 0.549 120.942 120.400 -0.012 0.000 2.509 104 K HA 0.381 4.703 4.320 0.003 0.000 0.266 104 K C -0.796 175.769 176.600 -0.060 0.000 0.987 104 K CA -0.792 55.495 56.287 -0.001 0.000 0.868 104 K CB 2.109 34.659 32.500 0.084 0.000 1.421 104 K HN 0.380 nan 8.250 nan 0.000 0.444 105 H N 1.823 120.924 119.070 0.052 0.000 2.722 105 H HA 0.158 4.716 4.556 0.004 0.000 0.328 105 H C 0.152 175.491 175.328 0.019 0.000 1.067 105 H CA 0.013 56.081 56.048 0.033 0.000 1.447 105 H CB 0.496 30.268 29.762 0.017 0.000 1.469 105 H HN 0.483 nan 8.280 nan 0.000 0.544 106 I N 0.742 121.366 120.570 0.089 0.000 2.566 106 I HA 0.466 4.637 4.170 0.003 0.000 0.303 106 I C -0.394 175.630 176.117 -0.154 0.000 0.983 106 I CA -0.759 60.524 61.300 -0.029 0.000 1.235 106 I CB 1.183 39.214 38.000 0.051 0.000 1.386 106 I HN 0.338 nan 8.210 nan 0.000 0.494 107 I N 6.095 126.443 120.570 -0.369 0.000 2.418 107 I HA 0.453 4.624 4.170 0.003 0.000 0.287 107 I C -0.422 175.422 176.117 -0.454 0.000 1.008 107 I CA -0.903 60.209 61.300 -0.314 0.000 1.104 107 I CB 1.869 39.728 38.000 -0.235 0.000 1.264 107 I HN 0.561 nan 8.210 nan 0.000 0.438 108 V N 2.699 122.456 119.914 -0.261 0.000 2.864 108 V HA 0.922 5.044 4.120 0.003 0.000 0.314 108 V C -0.031 176.009 176.094 -0.090 0.000 1.073 108 V CA -0.744 61.432 62.300 -0.207 0.000 0.956 108 V CB 1.719 33.418 31.823 -0.207 0.000 1.023 108 V HN 0.741 nan 8.190 nan 0.000 0.435 109 A N 2.197 124.985 122.820 -0.052 0.000 2.301 109 A HA 0.750 5.071 4.320 0.003 0.000 0.298 109 A C -0.067 177.435 177.584 -0.136 0.000 1.185 109 A CA -0.310 51.727 52.037 0.000 0.000 0.830 109 A CB 0.316 19.399 19.000 0.138 0.000 1.112 109 A HN 1.163 nan 8.150 nan 0.000 0.508 110 c N 1.536 120.030 118.600 -0.176 0.000 2.493 110 c HA 0.851 5.423 4.570 0.003 0.000 0.326 110 c C 0.091 173.846 174.090 -0.558 0.000 1.200 110 c CA -0.514 55.469 56.329 -0.575 0.000 1.739 110 c CB 0.878 42.745 42.510 -1.073 0.000 2.300 110 c HN 0.956 nan 8.230 nan 0.000 0.500 111 E N 0.114 120.012 120.200 -0.502 0.000 2.412 111 E HA 0.613 4.965 4.350 0.003 0.000 0.279 111 E C -0.321 176.277 176.600 -0.004 0.000 0.984 111 E CA -0.324 56.020 56.400 -0.093 0.000 0.788 111 E CB 2.368 32.047 29.700 -0.036 0.000 1.277 111 E HN 1.287 nan 8.360 nan 0.000 0.455 112 G N 1.589 110.490 108.800 0.169 0.000 2.655 112 G HA2 -0.141 3.821 3.960 0.003 0.000 0.680 112 G HA3 -0.141 3.821 3.960 0.003 0.000 0.680 112 G C -1.206 173.784 174.900 0.149 0.000 1.302 112 G CA -0.641 44.526 45.100 0.110 0.000 0.872 112 G HN 0.452 nan 8.290 nan 0.000 0.540 113 N N 1.367 120.111 118.700 0.073 0.000 2.576 113 N HA 0.602 5.344 4.740 0.003 0.000 0.269 113 N C -1.482 174.046 175.510 0.030 0.000 1.058 113 N CA -1.074 52.008 53.050 0.053 0.000 0.860 113 N CB 1.053 39.556 38.487 0.027 0.000 1.249 113 N HN 0.738 nan 8.380 nan 0.000 0.525 114 P HA 0.146 nan 4.420 nan 0.000 0.274 114 P C -0.948 176.399 177.300 0.080 0.000 1.231 114 P CA -0.216 62.910 63.100 0.042 0.000 0.790 114 P CB 0.637 32.347 31.700 0.015 0.000 0.951 115 Y N 2.275 122.529 120.300 -0.078 0.000 2.585 115 Y HA 0.335 4.886 4.550 0.002 0.000 0.354 115 Y C 0.175 175.989 175.900 -0.144 0.000 1.024 115 Y CA -0.357 57.679 58.100 -0.106 0.000 1.321 115 Y CB -0.222 38.166 38.460 -0.119 0.000 1.151 115 Y HN 0.232 nan 8.280 nan 0.000 0.525 116 V N 4.120 123.839 119.914 -0.325 0.000 3.078 116 V HA 0.727 4.849 4.120 0.003 0.000 0.311 116 V C -2.971 172.833 176.094 -0.484 0.000 1.138 116 V CA -3.348 58.751 62.300 -0.335 0.000 1.007 116 V CB 2.057 33.763 31.823 -0.195 0.000 1.045 116 V HN 0.454 nan 8.190 nan 0.000 0.432 117 P HA 0.269 nan 4.420 nan 0.000 0.267 117 P C 0.499 177.335 177.300 -0.775 0.000 1.205 117 P CA 0.300 62.892 63.100 -0.848 0.000 0.765 117 P CB 1.035 31.867 31.700 -1.446 0.000 0.828 118 V N -0.172 119.419 119.914 -0.539 0.000 3.548 118 V HA 0.374 4.496 4.120 0.003 0.000 0.279 118 V C -0.074 175.810 176.094 -0.349 0.000 1.446 118 V CA 0.337 62.403 62.300 -0.390 0.000 1.023 118 V CB -0.898 30.645 31.823 -0.468 0.000 0.820 118 V HN 0.455 nan 8.190 nan 0.000 0.438 119 H N -0.593 118.569 119.070 0.154 0.000 2.996 119 H HA 0.582 5.140 4.556 0.003 0.000 0.368 119 H C -1.823 173.660 175.328 0.259 0.000 1.185 119 H CA -0.477 55.729 56.048 0.265 0.000 1.160 119 H CB 2.430 32.258 29.762 0.109 0.000 1.820 119 H HN 0.220 nan 8.280 nan 0.000 0.547 120 F N 1.946 121.968 119.950 0.119 0.000 2.391 120 F HA 0.153 4.681 4.527 0.002 0.000 0.359 120 F C 0.461 176.222 175.800 -0.065 0.000 1.122 120 F CA -0.102 57.817 58.000 -0.134 0.000 1.120 120 F CB 0.892 39.386 39.000 -0.844 0.000 1.142 120 F HN 0.650 nan 8.300 nan 0.000 0.483 121 D N 3.521 123.723 120.400 -0.330 0.000 2.269 121 D HA 0.386 5.028 4.640 0.003 0.000 0.220 121 D C -0.325 175.905 176.300 -0.116 0.000 0.962 121 D CA 1.051 54.961 54.000 -0.151 0.000 0.884 121 D CB 0.515 41.221 40.800 -0.157 0.000 1.023 121 D HN 0.591 nan 8.370 nan 0.000 0.484 122 A N -1.065 121.561 122.820 -0.323 0.000 2.544 122 A HA 0.576 4.898 4.320 0.003 0.000 0.291 122 A C -1.369 176.151 177.584 -0.106 0.000 1.055 122 A CA -0.311 51.679 52.037 -0.079 0.000 0.651 122 A CB 0.835 19.801 19.000 -0.058 0.000 1.296 122 A HN 0.155 nan 8.150 nan 0.000 0.431 123 S N -0.456 115.311 115.700 0.111 0.000 2.542 123 S HA 0.897 5.369 4.470 0.003 0.000 0.293 123 S C -0.197 174.457 174.600 0.090 0.000 1.089 123 S CA 0.017 58.292 58.200 0.124 0.000 0.961 123 S CB 1.155 64.500 63.200 0.242 0.000 1.062 123 S HN 2.303 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.122 4.120 0.003 0.000 0.244 124 V CA 0.000 62.353 62.300 0.088 0.000 1.235 124 V CB 0.000 31.845 31.823 0.037 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556