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 2xsy_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N 0.948 121.462 120.500 0.024 0.000 2.401 3 R HA 0.578 4.918 4.340 -0.000 0.000 0.299 3 R C 0.266 176.583 176.300 0.029 0.000 1.064 3 R CA 0.175 56.291 56.100 0.027 0.000 1.000 3 R CB 0.710 31.023 30.300 0.023 0.000 0.973 3 R HN 0.626 nan 8.270 nan 0.000 0.438 4 I N 1.093 121.683 120.570 0.034 0.000 5.919 4 I HA 0.165 4.335 4.170 -0.000 0.000 0.200 4 I C 1.908 178.045 176.117 0.034 0.000 0.707 4 I CA -0.271 61.050 61.300 0.036 0.000 2.435 4 I CB -0.577 37.448 38.000 0.041 0.000 1.363 4 I HN 0.620 nan 8.210 nan 0.000 0.496 5 A N 0.772 123.615 122.820 0.038 0.000 1.837 5 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 5 A C 1.482 179.081 177.584 0.025 0.000 1.210 5 A CA 2.062 54.119 52.037 0.033 0.000 0.632 5 A CB -1.553 17.470 19.000 0.037 0.000 0.843 5 A HN 0.704 nan 8.150 nan 0.000 0.448 6 G N -2.512 106.305 108.800 0.028 0.000 2.510 6 G HA2 0.378 4.338 3.960 -0.000 0.000 0.280 6 G HA3 0.378 4.338 3.960 -0.000 0.000 0.280 6 G C 0.539 175.450 174.900 0.019 0.000 1.386 6 G CA 0.241 45.350 45.100 0.016 0.000 1.047 6 G HN 0.461 nan 8.290 nan 0.000 0.527 7 V N 0.362 120.283 119.914 0.012 0.000 3.504 7 V HA -0.006 4.114 4.120 -0.000 0.000 0.273 7 V C 0.896 177.005 176.094 0.024 0.000 1.228 7 V CA 1.041 63.349 62.300 0.014 0.000 1.189 7 V CB -1.752 30.075 31.823 0.006 0.000 0.881 7 V HN 0.453 nan 8.190 nan 0.000 0.529 8 E N 0.454 120.674 120.200 0.033 0.000 2.266 8 E HA 0.628 4.978 4.350 -0.000 0.000 0.277 8 E C -1.024 175.609 176.600 0.056 0.000 1.018 8 E CA -0.569 55.862 56.400 0.051 0.000 0.840 8 E CB 1.864 31.605 29.700 0.068 0.000 1.082 8 E HN 0.242 nan 8.360 nan 0.000 0.395 9 I N 3.302 123.912 120.570 0.067 0.000 2.586 9 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 9 I C -1.591 174.572 176.117 0.076 0.000 1.147 9 I CA -1.337 59.997 61.300 0.057 0.000 1.047 9 I CB 1.500 39.524 38.000 0.040 0.000 1.244 9 I HN 0.434 nan 8.210 nan 0.000 0.429 10 P HA -0.001 nan 4.420 nan 0.000 0.208 10 P C 0.307 177.611 177.300 0.007 0.000 1.203 10 P CA 0.621 63.726 63.100 0.008 0.000 0.920 10 P CB 0.503 32.120 31.700 -0.138 0.000 0.769 11 R N -2.130 118.359 120.500 -0.019 0.000 4.168 11 R HA -0.157 4.183 4.340 -0.000 0.000 0.349 11 R C -0.021 176.265 176.300 -0.024 0.000 0.241 11 R CA 0.470 56.565 56.100 -0.008 0.000 1.139 11 R CB -1.909 28.400 30.300 0.016 0.000 1.201 11 R HN 0.195 nan 8.270 nan 0.000 0.453 12 N N 1.043 119.736 118.700 -0.011 0.000 2.799 12 N HA -0.224 4.516 4.740 -0.000 0.000 0.272 12 N C -1.125 174.373 175.510 -0.021 0.000 0.992 12 N CA 2.157 55.200 53.050 -0.012 0.000 0.878 12 N CB -0.087 38.400 38.487 -0.000 0.000 0.934 12 N HN 0.303 nan 8.380 nan 0.000 0.591 13 K N -0.285 120.091 120.400 -0.040 0.000 2.548 13 K HA 0.345 4.664 4.320 -0.000 0.000 0.282 13 K C -0.517 176.049 176.600 -0.057 0.000 1.006 13 K CA -0.950 55.306 56.287 -0.051 0.000 0.892 13 K CB 1.426 33.877 32.500 -0.082 0.000 1.499 13 K HN 0.040 nan 8.250 nan 0.000 0.433 14 R N 0.784 121.253 120.500 -0.052 0.000 2.640 14 R HA -0.026 4.314 4.340 -0.000 0.000 0.270 14 R C 1.270 177.527 176.300 -0.072 0.000 1.024 14 R CA 0.098 56.170 56.100 -0.047 0.000 1.085 14 R CB 0.236 30.515 30.300 -0.036 0.000 0.963 14 R HN 0.459 nan 8.270 nan 0.000 0.426 15 V N -0.885 118.997 119.914 -0.052 0.000 2.951 15 V HA -0.103 4.017 4.120 -0.000 0.000 0.255 15 V C 1.308 177.373 176.094 -0.048 0.000 1.088 15 V CA 1.396 63.662 62.300 -0.056 0.000 1.109 15 V CB -0.413 31.396 31.823 -0.024 0.000 0.724 15 V HN 0.771 nan 8.190 nan 0.000 0.471 16 D N 0.983 121.364 120.400 -0.031 0.000 2.312 16 D HA -0.088 4.552 4.640 -0.000 0.000 0.211 16 D C 1.721 178.002 176.300 -0.032 0.000 0.964 16 D CA 1.248 55.240 54.000 -0.014 0.000 0.877 16 D CB -0.231 40.569 40.800 0.001 0.000 0.924 16 D HN 0.435 nan 8.370 nan 0.000 0.515 17 V N 0.718 120.589 119.914 -0.072 0.000 2.521 17 V HA 0.114 4.234 4.120 -0.000 0.000 0.239 17 V C 2.700 178.651 176.094 -0.237 0.000 1.053 17 V CA 0.872 63.108 62.300 -0.106 0.000 1.073 17 V CB -0.744 31.018 31.823 -0.101 0.000 0.746 17 V HN 0.291 nan 8.190 nan 0.000 0.476 18 A N 0.862 123.497 122.820 -0.310 0.000 1.929 18 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 18 A C 2.120 179.547 177.584 -0.261 0.000 1.211 18 A CA 2.226 54.009 52.037 -0.424 0.000 0.657 18 A CB -0.833 18.022 19.000 -0.243 0.000 0.827 18 A HN 0.395 nan 8.150 nan 0.000 0.462 19 L N -0.292 120.866 121.223 -0.107 0.000 2.189 19 L HA -0.172 4.168 4.340 -0.000 0.000 0.214 19 L C 2.594 179.477 176.870 0.021 0.000 1.097 19 L CA 2.384 57.211 54.840 -0.022 0.000 0.764 19 L CB -2.236 39.825 42.059 0.003 0.000 0.900 19 L HN 0.432 nan 8.230 nan 0.000 0.436 20 T N -1.155 113.419 114.554 0.033 0.000 2.778 20 T HA -0.234 4.115 4.350 -0.000 0.000 0.269 20 T C 1.629 176.475 174.700 0.243 0.000 1.050 20 T CA 1.107 63.275 62.100 0.114 0.000 1.137 20 T CB -0.366 68.600 68.868 0.163 0.000 0.860 20 T HN 0.392 nan 8.240 nan 0.000 0.468 21 Y N 0.144 120.431 120.300 -0.020 0.000 2.632 21 Y HA 0.107 4.657 4.550 -0.000 0.000 0.301 21 Y C 0.042 175.947 175.900 0.009 0.000 1.172 21 Y CA -0.815 57.282 58.100 -0.005 0.000 1.328 21 Y CB -0.085 38.377 38.460 0.003 0.000 1.016 21 Y HN 0.148 nan 8.280 nan 0.000 0.529 22 I N -0.223 120.438 120.570 0.153 0.000 2.312 22 I HA 0.006 4.176 4.170 -0.000 0.000 0.290 22 I C -0.236 175.930 176.117 0.081 0.000 1.008 22 I CA -1.646 59.715 61.300 0.101 0.000 1.226 22 I CB -0.328 37.704 38.000 0.053 0.000 1.371 22 I HN -0.024 nan 8.210 nan 0.000 0.468 23 Y N 6.585 126.870 120.300 -0.024 0.000 2.815 23 Y HA 0.316 4.866 4.550 -0.000 0.000 0.346 23 Y C 1.324 177.177 175.900 -0.078 0.000 1.267 23 Y CA 1.342 59.413 58.100 -0.049 0.000 1.604 23 Y CB -0.113 38.322 38.460 -0.042 0.000 1.218 23 Y HN 0.854 nan 8.280 nan 0.000 0.527 24 G N 4.807 113.535 108.800 -0.121 0.000 2.284 24 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.201 24 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.201 24 G C -0.207 174.527 174.900 -0.277 0.000 0.998 24 G CA -0.097 44.923 45.100 -0.133 0.000 0.651 24 G HN 0.598 nan 8.290 nan 0.000 0.489 25 I N 1.904 122.341 120.570 -0.221 0.000 2.389 25 I HA 0.617 4.787 4.170 -0.000 0.000 0.288 25 I C 0.837 176.857 176.117 -0.161 0.000 0.999 25 I CA -0.403 60.749 61.300 -0.246 0.000 1.129 25 I CB 1.716 39.624 38.000 -0.154 0.000 1.288 25 I HN 0.192 nan 8.210 nan 0.000 0.444 26 G N 3.473 112.169 108.800 -0.173 0.000 2.820 26 G HA2 0.268 4.228 3.960 -0.000 0.000 0.291 26 G HA3 0.268 4.228 3.960 -0.000 0.000 0.291 26 G C 0.360 175.224 174.900 -0.059 0.000 1.323 26 G CA -0.398 44.641 45.100 -0.103 0.000 1.055 26 G HN 0.497 nan 8.290 nan 0.000 0.520 27 K N -0.521 119.860 120.400 -0.031 0.000 2.585 27 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 27 K C 1.869 178.468 176.600 -0.002 0.000 1.037 27 K CA 1.569 57.850 56.287 -0.009 0.000 0.964 27 K CB -0.466 32.032 32.500 -0.003 0.000 0.787 27 K HN 0.408 nan 8.250 nan 0.000 0.488 28 A N 0.422 123.234 122.820 -0.013 0.000 1.878 28 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 28 A C 1.921 179.535 177.584 0.050 0.000 1.310 28 A CA 0.648 52.693 52.037 0.012 0.000 0.612 28 A CB -0.400 18.598 19.000 -0.004 0.000 0.989 28 A HN 0.281 nan 8.150 nan 0.000 0.472 29 R N 0.006 120.512 120.500 0.010 0.000 2.153 29 R HA -0.254 4.085 4.340 -0.000 0.000 0.252 29 R C 2.308 178.713 176.300 0.174 0.000 1.158 29 R CA 1.419 57.572 56.100 0.087 0.000 0.975 29 R CB -0.630 29.454 30.300 -0.360 0.000 0.871 29 R HN 0.542 nan 8.270 nan 0.000 0.450 30 A N 1.507 124.369 122.820 0.071 0.000 1.858 30 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 30 A C 1.969 179.615 177.584 0.102 0.000 1.190 30 A CA 1.518 53.602 52.037 0.078 0.000 0.617 30 A CB -0.300 18.715 19.000 0.026 0.000 0.827 30 A HN 0.235 nan 8.150 nan 0.000 0.443 31 K N -0.638 119.812 120.400 0.083 0.000 2.211 31 K HA -0.117 4.202 4.320 -0.000 0.000 0.203 31 K C 2.073 178.738 176.600 0.108 0.000 1.050 31 K CA 1.212 57.545 56.287 0.078 0.000 0.945 31 K CB -0.045 32.487 32.500 0.054 0.000 0.732 31 K HN 0.704 nan 8.250 nan 0.000 0.451 32 E N 0.852 121.143 120.200 0.151 0.000 2.152 32 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 32 E C 1.710 178.446 176.600 0.226 0.000 0.983 32 E CA 0.719 57.225 56.400 0.178 0.000 0.818 32 E CB 0.058 29.894 29.700 0.226 0.000 0.758 32 E HN 0.273 nan 8.360 nan 0.000 0.467 33 A N 0.837 123.845 122.820 0.314 0.000 2.119 33 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 33 A C 2.053 179.809 177.584 0.287 0.000 1.153 33 A CA 0.433 52.742 52.037 0.454 0.000 0.692 33 A CB -0.240 19.020 19.000 0.434 0.000 0.799 33 A HN 0.273 nan 8.150 nan 0.000 0.458 34 L N -0.543 120.778 121.223 0.164 0.000 2.102 34 L HA -0.132 4.208 4.340 -0.000 0.000 0.202 34 L C 2.752 179.648 176.870 0.045 0.000 1.076 34 L CA 1.498 56.393 54.840 0.092 0.000 0.761 34 L CB -0.522 41.580 42.059 0.071 0.000 0.921 34 L HN 0.713 nan 8.230 nan 0.000 0.444 35 E N 0.109 120.331 120.200 0.037 0.000 2.110 35 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 35 E C 1.885 178.460 176.600 -0.042 0.000 0.988 35 E CA 0.867 57.268 56.400 0.001 0.000 0.804 35 E CB -0.049 29.656 29.700 0.008 0.000 0.745 35 E HN 0.213 nan 8.360 nan 0.000 0.458 36 K N 0.805 121.166 120.400 -0.064 0.000 1.971 36 K HA -0.144 4.176 4.320 -0.000 0.000 0.221 36 K C 2.556 179.005 176.600 -0.252 0.000 1.050 36 K CA 2.307 58.452 56.287 -0.236 0.000 0.967 36 K CB -1.343 30.887 32.500 -0.451 0.000 0.733 36 K HN 0.490 nan 8.250 nan 0.000 0.445 37 T N -1.154 113.287 114.554 -0.189 0.000 3.139 37 T HA 0.048 4.398 4.350 -0.000 0.000 0.267 37 T C 1.086 175.753 174.700 -0.055 0.000 1.164 37 T CA 0.721 62.760 62.100 -0.102 0.000 1.075 37 T CB -0.715 68.163 68.868 0.016 0.000 0.904 37 T HN 0.456 nan 8.240 nan 0.000 0.540 38 G N 1.441 110.211 108.800 -0.050 0.000 2.372 38 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.290 38 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.290 38 G C -0.228 174.665 174.900 -0.012 0.000 0.965 38 G CA 0.135 45.217 45.100 -0.030 0.000 1.263 38 G HN 0.718 nan 8.290 nan 0.000 0.498 39 I N -0.025 120.547 120.570 0.003 0.000 2.512 39 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 39 I C 0.218 176.342 176.117 0.012 0.000 1.069 39 I CA -1.217 60.089 61.300 0.010 0.000 1.056 39 I CB 1.834 39.845 38.000 0.019 0.000 1.229 39 I HN 0.245 nan 8.210 nan 0.000 0.429 40 N N 8.404 127.109 118.700 0.007 0.000 2.374 40 N HA 0.016 4.756 4.740 -0.000 0.000 0.269 40 N C -1.832 173.683 175.510 0.008 0.000 1.310 40 N CA -0.564 52.490 53.050 0.007 0.000 0.877 40 N CB 0.852 39.341 38.487 0.003 0.000 1.096 40 N HN 0.270 nan 8.380 nan 0.000 0.484 41 P HA -0.220 nan 4.420 nan 0.000 0.213 41 P C 1.026 178.326 177.300 0.001 0.000 1.170 41 P CA 2.104 65.209 63.100 0.008 0.000 0.902 41 P CB -0.116 31.590 31.700 0.010 0.000 0.789 42 A N -0.613 122.207 122.820 -0.000 0.000 1.935 42 A HA -0.274 4.046 4.320 -0.000 0.000 0.224 42 A C 1.178 178.758 177.584 -0.006 0.000 1.324 42 A CA 2.584 54.620 52.037 -0.003 0.000 0.686 42 A CB -2.489 16.510 19.000 -0.002 0.000 0.837 42 A HN 0.425 nan 8.150 nan 0.000 0.481 43 T N 0.421 114.972 114.554 -0.004 0.000 2.908 43 T HA 0.340 4.690 4.350 -0.000 0.000 0.301 43 T C 0.219 174.913 174.700 -0.009 0.000 1.019 43 T CA -0.574 61.523 62.100 -0.005 0.000 1.152 43 T CB 0.263 69.130 68.868 -0.001 0.000 0.966 43 T HN 0.378 nan 8.240 nan 0.000 0.540 44 R N 2.799 123.292 120.500 -0.011 0.000 2.594 44 R HA 0.186 4.526 4.340 -0.000 0.000 0.272 44 R C 1.453 177.745 176.300 -0.014 0.000 1.074 44 R CA -0.630 55.459 56.100 -0.017 0.000 1.105 44 R CB 0.144 30.436 30.300 -0.014 0.000 1.008 44 R HN 0.553 nan 8.270 nan 0.000 0.472 45 V N 2.371 122.272 119.914 -0.021 0.000 2.469 45 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 45 V C 2.375 178.465 176.094 -0.007 0.000 1.064 45 V CA 1.533 63.824 62.300 -0.015 0.000 1.066 45 V CB -0.496 31.312 31.823 -0.025 0.000 0.667 45 V HN 0.664 nan 8.190 nan 0.000 0.461 46 K N 0.561 120.957 120.400 -0.008 0.000 2.442 46 K HA -0.136 4.184 4.320 -0.000 0.000 0.199 46 K C -0.483 176.116 176.600 -0.001 0.000 1.044 46 K CA 1.096 57.382 56.287 -0.003 0.000 0.941 46 K CB -0.236 32.262 32.500 -0.002 0.000 0.759 46 K HN 0.553 nan 8.250 nan 0.000 0.472 47 D N 0.217 120.616 120.400 -0.002 0.000 2.363 47 D HA 0.318 4.958 4.640 -0.000 0.000 0.258 47 D C -1.143 175.158 176.300 0.001 0.000 1.259 47 D CA -0.149 53.851 54.000 0.000 0.000 0.921 47 D CB 0.828 41.628 40.800 -0.001 0.000 1.201 47 D HN -0.061 nan 8.370 nan 0.000 0.524 48 L N 1.168 122.393 121.223 0.004 0.000 2.476 48 L HA 0.396 4.736 4.340 -0.000 0.000 0.269 48 L C -0.036 176.839 176.870 0.008 0.000 0.965 48 L CA -0.811 54.033 54.840 0.006 0.000 0.845 48 L CB 2.312 44.376 42.059 0.008 0.000 1.259 48 L HN 0.130 nan 8.230 nan 0.000 0.403 49 T N 1.573 116.132 114.554 0.008 0.000 2.946 49 T HA -0.035 4.315 4.350 -0.000 0.000 0.312 49 T C 1.202 175.908 174.700 0.010 0.000 1.066 49 T CA -0.165 61.939 62.100 0.008 0.000 1.138 49 T CB 0.554 69.426 68.868 0.007 0.000 1.014 49 T HN 0.530 nan 8.240 nan 0.000 0.544 50 E N 1.360 121.565 120.200 0.009 0.000 2.463 50 E HA -0.107 4.243 4.350 -0.000 0.000 0.201 50 E C 1.929 178.536 176.600 0.012 0.000 1.045 50 E CA 0.767 57.173 56.400 0.011 0.000 0.872 50 E CB -0.242 29.463 29.700 0.009 0.000 0.797 50 E HN 0.734 nan 8.360 nan 0.000 0.538 51 A N 1.702 124.529 122.820 0.011 0.000 1.884 51 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 51 A C 2.051 179.644 177.584 0.016 0.000 1.265 51 A CA 0.508 52.552 52.037 0.012 0.000 0.626 51 A CB -0.247 18.758 19.000 0.008 0.000 0.943 51 A HN 0.097 nan 8.150 nan 0.000 0.466 52 E N 0.190 120.399 120.200 0.015 0.000 2.070 52 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 52 E C 1.988 178.607 176.600 0.030 0.000 1.004 52 E CA 1.563 57.975 56.400 0.021 0.000 0.805 52 E CB -0.523 29.186 29.700 0.016 0.000 0.744 52 E HN 0.356 nan 8.360 nan 0.000 0.451 53 V N 1.294 121.224 119.914 0.026 0.000 2.217 53 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 53 V C 2.430 178.547 176.094 0.038 0.000 1.050 53 V CA 2.126 64.444 62.300 0.030 0.000 1.007 53 V CB -0.931 30.905 31.823 0.023 0.000 0.639 53 V HN 0.129 nan 8.190 nan 0.000 0.452 54 V N 0.631 120.565 119.914 0.033 0.000 2.215 54 V HA -0.379 3.741 4.120 -0.000 0.000 0.249 54 V C 2.553 178.676 176.094 0.048 0.000 1.054 54 V CA 2.771 65.093 62.300 0.036 0.000 1.012 54 V CB -1.082 30.757 31.823 0.028 0.000 0.639 54 V HN 0.608 nan 8.190 nan 0.000 0.448 55 R N -0.231 120.293 120.500 0.041 0.000 2.204 55 R HA -0.226 4.114 4.340 -0.000 0.000 0.253 55 R C 2.189 178.535 176.300 0.077 0.000 1.172 55 R CA 1.940 58.065 56.100 0.043 0.000 0.994 55 R CB -0.251 30.064 30.300 0.025 0.000 0.874 55 R HN 0.529 nan 8.270 nan 0.000 0.462 56 L N 1.188 122.463 121.223 0.087 0.000 2.116 56 L HA -0.088 4.252 4.340 -0.000 0.000 0.200 56 L C 2.627 179.587 176.870 0.150 0.000 1.084 56 L CA 2.018 56.938 54.840 0.134 0.000 0.766 56 L CB -1.055 41.063 42.059 0.100 0.000 0.930 56 L HN 0.305 nan 8.230 nan 0.000 0.453 57 R N 0.178 120.735 120.500 0.095 0.000 2.119 57 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 57 R C 1.622 177.973 176.300 0.085 0.000 1.146 57 R CA 1.910 58.056 56.100 0.076 0.000 0.962 57 R CB -0.663 29.669 30.300 0.054 0.000 0.863 57 R HN 0.413 nan 8.270 nan 0.000 0.442 58 E N -0.268 119.988 120.200 0.093 0.000 2.273 58 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 58 E C 1.507 178.193 176.600 0.144 0.000 1.002 58 E CA 1.332 57.786 56.400 0.090 0.000 0.828 58 E CB -0.251 29.493 29.700 0.072 0.000 0.747 58 E HN 0.542 nan 8.360 nan 0.000 0.491 59 Y N 0.774 121.080 120.300 0.010 0.000 2.284 59 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 59 Y C 2.205 178.109 175.900 0.006 0.000 1.140 59 Y CA 0.419 58.511 58.100 -0.013 0.000 1.153 59 Y CB -0.610 37.840 38.460 -0.017 0.000 1.114 59 Y HN -0.242 nan 8.280 nan 0.000 0.521 60 V N 1.606 121.412 119.914 -0.180 0.000 2.215 60 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 60 V C 2.291 178.370 176.094 -0.024 0.000 1.054 60 V CA 2.642 64.845 62.300 -0.162 0.000 1.012 60 V CB -0.836 30.995 31.823 0.013 0.000 0.639 60 V HN 0.433 nan 8.190 nan 0.000 0.448 61 E N 0.345 120.558 120.200 0.022 0.000 2.077 61 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 61 E C 1.827 178.446 176.600 0.033 0.000 0.989 61 E CA 1.590 58.015 56.400 0.042 0.000 0.800 61 E CB -0.353 29.371 29.700 0.040 0.000 0.746 61 E HN 0.666 nan 8.360 nan 0.000 0.452 62 N N -0.066 118.647 118.700 0.022 0.000 2.609 62 N HA -0.047 4.693 4.740 -0.000 0.000 0.190 62 N C 0.500 176.007 175.510 -0.005 0.000 1.157 62 N CA 0.887 53.950 53.050 0.022 0.000 0.918 62 N CB 0.275 38.787 38.487 0.042 0.000 0.978 62 N HN 0.066 nan 8.380 nan 0.000 0.448 63 T N -1.118 113.398 114.554 -0.063 0.000 1.701 63 T HA 0.160 4.510 4.350 -0.000 0.000 0.180 63 T C -0.373 174.325 174.700 -0.004 0.000 0.686 63 T CA -0.693 61.322 62.100 -0.142 0.000 1.314 63 T CB -0.440 68.132 68.868 -0.493 0.000 3.356 63 T HN 0.221 nan 8.240 nan 0.000 0.410 64 W N 4.578 125.831 121.300 -0.079 0.000 2.293 64 W HA 0.393 5.053 4.660 -0.000 0.000 0.342 64 W C 0.066 176.562 176.519 -0.040 0.000 1.274 64 W CA -1.810 55.506 57.345 -0.050 0.000 1.290 64 W CB -0.453 28.977 29.460 -0.050 0.000 1.176 64 W HN 0.479 nan 8.180 nan 0.000 0.570 65 K N 1.389 121.921 120.400 0.221 0.000 2.087 65 K HA 0.730 5.050 4.320 -0.000 0.000 0.255 65 K C -0.765 175.878 176.600 0.070 0.000 0.988 65 K CA -0.731 55.627 56.287 0.118 0.000 0.915 65 K CB 0.916 33.464 32.500 0.079 0.000 1.043 65 K HN 0.425 nan 8.250 nan 0.000 0.457 66 L N -0.239 121.014 121.223 0.049 0.000 2.348 66 L HA 0.275 4.615 4.340 -0.000 0.000 0.258 66 L C -0.280 176.618 176.870 0.046 0.000 1.208 66 L CA -0.893 53.974 54.840 0.046 0.000 1.241 66 L CB -0.214 41.865 42.059 0.033 0.000 1.742 66 L HN 0.901 nan 8.230 nan 0.000 0.544 67 E N 0.298 120.537 120.200 0.066 0.000 2.598 67 E HA 0.138 4.488 4.350 -0.000 0.000 0.273 67 E C 0.838 177.346 176.600 -0.153 0.000 1.029 67 E CA 0.605 56.913 56.400 -0.154 0.000 0.985 67 E CB -0.234 29.349 29.700 -0.195 0.000 0.988 67 E HN 0.808 nan 8.360 nan 0.000 0.460 68 G N 3.042 111.699 108.800 -0.239 0.000 5.431 68 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.322 68 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.322 68 G C 0.503 175.349 174.900 -0.091 0.000 1.370 68 G CA 0.623 45.635 45.100 -0.148 0.000 0.963 68 G HN 0.721 nan 8.290 nan 0.000 0.797 69 E N 1.619 121.788 120.200 -0.052 0.000 2.346 69 E HA 0.597 4.947 4.350 -0.000 0.000 0.317 69 E C 0.862 177.458 176.600 -0.006 0.000 1.404 69 E CA 0.908 57.294 56.400 -0.023 0.000 1.534 69 E CB -0.341 29.355 29.700 -0.006 0.000 1.309 69 E HN 0.991 nan 8.360 nan 0.000 0.499 70 L N 0.942 122.157 121.223 -0.013 0.000 1.231 70 L HA 0.021 4.361 4.340 -0.000 0.000 0.068 70 L C 1.621 178.496 176.870 0.009 0.000 1.471 70 L CA 0.498 55.351 54.840 0.022 0.000 1.150 70 L CB -0.505 41.593 42.059 0.063 0.000 2.354 70 L HN 0.258 nan 8.230 nan 0.000 0.450 71 R N 1.858 122.319 120.500 -0.066 0.000 2.133 71 R HA -0.184 4.156 4.340 -0.000 0.000 0.245 71 R C 1.889 178.139 176.300 -0.083 0.000 1.137 71 R CA 2.994 58.992 56.100 -0.169 0.000 0.947 71 R CB -0.841 29.180 30.300 -0.465 0.000 0.865 71 R HN 0.612 nan 8.270 nan 0.000 0.437 72 A N 0.545 123.319 122.820 -0.078 0.000 1.845 72 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 72 A C 2.198 179.768 177.584 -0.024 0.000 1.195 72 A CA 1.704 53.712 52.037 -0.048 0.000 0.616 72 A CB -1.001 17.973 19.000 -0.045 0.000 0.832 72 A HN 0.680 nan 8.150 nan 0.000 0.443 73 E N -0.226 119.966 120.200 -0.014 0.000 2.136 73 E HA -0.239 4.111 4.350 -0.000 0.000 0.208 73 E C 1.923 178.524 176.600 0.002 0.000 1.035 73 E CA 2.061 58.460 56.400 -0.002 0.000 0.838 73 E CB -0.345 29.361 29.700 0.010 0.000 0.748 73 E HN 0.318 nan 8.360 nan 0.000 0.459 74 V N 1.247 121.170 119.914 0.016 0.000 2.218 74 V HA -0.399 3.721 4.120 -0.000 0.000 0.251 74 V C 2.507 178.598 176.094 -0.004 0.000 1.057 74 V CA 2.471 64.785 62.300 0.022 0.000 1.022 74 V CB -1.192 30.664 31.823 0.055 0.000 0.645 74 V HN 0.558 nan 8.190 nan 0.000 0.451 75 A N -0.202 122.612 122.820 -0.010 0.000 1.892 75 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 75 A C 2.421 179.981 177.584 -0.040 0.000 1.188 75 A CA 2.802 54.821 52.037 -0.031 0.000 0.631 75 A CB -1.082 17.901 19.000 -0.028 0.000 0.822 75 A HN 0.779 nan 8.150 nan 0.000 0.447 76 A N 0.014 122.817 122.820 -0.028 0.000 1.986 76 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 76 A C 1.994 179.558 177.584 -0.033 0.000 1.171 76 A CA 1.844 53.864 52.037 -0.028 0.000 0.640 76 A CB -0.729 18.260 19.000 -0.018 0.000 0.811 76 A HN 0.668 nan 8.150 nan 0.000 0.451 77 N N 0.133 118.814 118.700 -0.031 0.000 2.039 77 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 77 N C 1.768 177.240 175.510 -0.062 0.000 1.044 77 N CA 1.829 54.859 53.050 -0.034 0.000 0.847 77 N CB -0.449 38.024 38.487 -0.024 0.000 1.030 77 N HN 0.562 nan 8.380 nan 0.000 0.422 78 I N 1.705 122.218 120.570 -0.095 0.000 2.300 78 I HA -0.292 3.878 4.170 -0.000 0.000 0.252 78 I C 2.185 178.213 176.117 -0.147 0.000 1.119 78 I CA 1.221 62.410 61.300 -0.184 0.000 1.384 78 I CB -0.308 37.546 38.000 -0.244 0.000 1.062 78 I HN 0.126 nan 8.210 nan 0.000 0.426 79 K N 0.539 120.885 120.400 -0.090 0.000 2.148 79 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 79 K C 2.247 178.815 176.600 -0.053 0.000 1.050 79 K CA 0.880 57.127 56.287 -0.065 0.000 0.942 79 K CB -0.183 32.290 32.500 -0.045 0.000 0.724 79 K HN 0.289 nan 8.250 nan 0.000 0.446 80 R N 0.750 121.221 120.500 -0.048 0.000 2.148 80 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 80 R C 1.541 177.820 176.300 -0.035 0.000 1.103 80 R CA 0.713 56.793 56.100 -0.032 0.000 0.983 80 R CB 0.123 30.408 30.300 -0.024 0.000 0.874 80 R HN 0.064 nan 8.270 nan 0.000 0.451 81 L N 0.318 121.504 121.223 -0.061 0.000 2.599 81 L HA 0.041 4.381 4.340 -0.000 0.000 0.230 81 L C 1.114 177.951 176.870 -0.056 0.000 1.141 81 L CA 0.799 55.601 54.840 -0.064 0.000 0.877 81 L CB -0.288 41.700 42.059 -0.118 0.000 1.009 81 L HN 0.253 nan 8.230 nan 0.000 0.447 82 M N -0.125 119.442 119.600 -0.054 0.000 2.560 82 M HA 0.106 4.586 4.480 -0.000 0.000 0.297 82 M C 0.789 177.077 176.300 -0.021 0.000 1.201 82 M CA -0.196 55.082 55.300 -0.037 0.000 0.973 82 M CB -0.260 32.313 32.600 -0.045 0.000 1.401 82 M HN 0.147 nan 8.290 nan 0.000 0.497 83 D N 1.638 122.028 120.400 -0.016 0.000 1.695 83 D HA -0.081 4.559 4.640 -0.000 0.000 0.313 83 D C 1.521 177.821 176.300 -0.001 0.000 1.070 83 D CA 0.424 54.420 54.000 -0.007 0.000 0.883 83 D CB 0.209 41.007 40.800 -0.003 0.000 1.314 83 D HN 0.068 nan 8.370 nan 0.000 0.442 84 I N -0.471 120.102 120.570 0.005 0.000 2.353 84 I HA 0.144 4.314 4.170 -0.000 0.000 0.248 84 I C 1.268 177.393 176.117 0.013 0.000 1.119 84 I CA 1.448 62.753 61.300 0.009 0.000 1.417 84 I CB -1.409 36.599 38.000 0.012 0.000 1.078 84 I HN 0.716 nan 8.210 nan 0.000 0.421 85 G N 1.496 110.306 108.800 0.016 0.000 3.220 85 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.636 85 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.636 85 G C -0.288 174.638 174.900 0.042 0.000 1.226 85 G CA -0.539 44.575 45.100 0.023 0.000 1.177 85 G HN 0.411 nan 8.290 nan 0.000 0.527 86 C N 2.243 121.571 119.300 0.048 0.000 2.352 86 C HA 0.788 5.248 4.460 -0.000 0.000 0.387 86 C C 1.778 176.839 174.990 0.118 0.000 1.294 86 C CA -0.577 58.490 59.018 0.082 0.000 2.137 86 C CB 0.607 28.390 27.740 0.073 0.000 2.146 86 C HN 0.928 nan 8.230 nan 0.000 0.559 87 Y N 1.627 121.946 120.300 0.031 0.000 2.097 87 Y HA -0.092 4.457 4.550 -0.000 0.000 0.282 87 Y C 2.790 178.725 175.900 0.058 0.000 1.152 87 Y CA 2.245 60.365 58.100 0.034 0.000 1.136 87 Y CB -0.510 37.965 38.460 0.024 0.000 0.975 87 Y HN 0.675 nan 8.280 nan 0.000 0.498 88 R N -0.293 120.255 120.500 0.080 0.000 2.117 88 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 88 R C 2.576 178.947 176.300 0.119 0.000 1.143 88 R CA 1.177 57.312 56.100 0.058 0.000 0.968 88 R CB -1.110 29.262 30.300 0.120 0.000 0.863 88 R HN 0.536 nan 8.270 nan 0.000 0.444 89 G N 1.740 110.576 108.800 0.060 0.000 2.545 89 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 89 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 89 G C 1.328 176.263 174.900 0.058 0.000 1.218 89 G CA 0.978 46.099 45.100 0.035 0.000 0.787 89 G HN 0.098 nan 8.290 nan 0.000 0.571 90 L N -0.869 120.354 121.223 0.000 0.000 1.908 90 L HA -0.155 4.185 4.340 -0.000 0.000 0.227 90 L C 2.900 179.744 176.870 -0.043 0.000 1.087 90 L CA 1.522 56.345 54.840 -0.029 0.000 0.797 90 L CB -0.752 41.269 42.059 -0.063 0.000 0.893 90 L HN 0.086 nan 8.230 nan 0.000 0.432 91 R N -0.209 120.173 120.500 -0.197 0.000 2.409 91 R HA -0.350 3.990 4.340 -0.000 0.000 0.215 91 R C 2.056 178.239 176.300 -0.195 0.000 0.981 91 R CA 2.707 58.645 56.100 -0.271 0.000 0.691 91 R CB -1.877 28.174 30.300 -0.414 0.000 0.897 91 R HN 0.574 nan 8.270 nan 0.000 0.353 92 H N -0.595 118.411 119.070 -0.107 0.000 2.265 92 H HA -0.032 4.524 4.556 -0.000 0.000 0.295 92 H C 2.300 177.595 175.328 -0.054 0.000 1.084 92 H CA 1.995 58.003 56.048 -0.066 0.000 1.261 92 H CB -0.258 29.474 29.762 -0.051 0.000 1.360 92 H HN 0.272 nan 8.280 nan 0.000 0.487 93 R N 0.344 120.905 120.500 0.101 0.000 2.211 93 R HA -0.075 4.265 4.340 -0.000 0.000 0.240 93 R C 1.736 178.042 176.300 0.009 0.000 1.144 93 R CA 0.905 57.029 56.100 0.039 0.000 0.992 93 R CB 0.065 30.378 30.300 0.021 0.000 0.869 93 R HN 0.259 nan 8.270 nan 0.000 0.462 94 R N -0.998 119.494 120.500 -0.014 0.000 2.254 94 R HA 0.084 4.424 4.340 -0.000 0.000 0.195 94 R C 1.317 177.597 176.300 -0.034 0.000 0.957 94 R CA 0.873 56.957 56.100 -0.028 0.000 1.024 94 R CB 0.488 30.761 30.300 -0.044 0.000 0.952 94 R HN 0.464 nan 8.270 nan 0.000 0.484 95 G N 0.763 109.538 108.800 -0.042 0.000 2.175 95 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 95 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 95 G C 0.224 175.076 174.900 -0.081 0.000 0.982 95 G CA 0.062 45.134 45.100 -0.046 0.000 0.641 95 G HN 0.162 nan 8.290 nan 0.000 0.527 96 L N 1.351 122.506 121.223 -0.113 0.000 2.569 96 L HA 0.515 4.855 4.340 -0.000 0.000 0.247 96 L C -1.494 175.263 176.870 -0.188 0.000 1.135 96 L CA -2.354 52.412 54.840 -0.124 0.000 0.812 96 L CB 0.517 42.514 42.059 -0.103 0.000 1.431 96 L HN -0.080 nan 8.230 nan 0.000 0.499 97 P HA 0.024 nan 4.420 nan 0.000 0.276 97 P C 0.380 177.566 177.300 -0.190 0.000 1.235 97 P CA -0.090 62.919 63.100 -0.150 0.000 0.772 97 P CB 1.226 32.878 31.700 -0.079 0.000 0.871 98 V N 3.882 123.662 119.914 -0.224 0.000 2.649 98 V HA -0.009 4.111 4.120 -0.000 0.000 0.248 98 V C 1.553 177.620 176.094 -0.045 0.000 1.054 98 V CA 1.207 63.394 62.300 -0.189 0.000 1.073 98 V CB -1.063 30.657 31.823 -0.171 0.000 0.699 98 V HN 0.486 nan 8.190 nan 0.000 0.463 99 R N 1.837 122.322 120.500 -0.025 0.000 4.138 99 R HA 0.354 4.694 4.340 -0.000 0.000 0.206 99 R C 0.918 177.235 176.300 0.028 0.000 1.667 99 R CA 0.253 56.362 56.100 0.015 0.000 1.481 99 R CB -0.278 30.025 30.300 0.004 0.000 1.388 99 R HN 0.503 nan 8.270 nan 0.000 0.776 100 G N 2.305 111.145 108.800 0.066 0.000 2.637 100 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.331 100 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.331 100 G C -0.227 174.698 174.900 0.041 0.000 0.110 100 G CA 0.473 45.619 45.100 0.077 0.000 1.187 100 G HN 0.561 nan 8.290 nan 0.000 0.548 101 Q N 0.848 120.669 119.800 0.035 0.000 3.078 101 Q HA 0.514 4.854 4.340 -0.000 0.000 0.348 101 Q C 0.178 176.188 176.000 0.017 0.000 0.861 101 Q CA -1.142 54.671 55.803 0.017 0.000 0.822 101 Q CB 1.549 30.288 28.738 0.002 0.000 1.395 101 Q HN 0.469 nan 8.270 nan 0.000 0.497 102 R N 1.803 122.307 120.500 0.007 0.000 2.346 102 R HA 0.203 4.543 4.340 -0.000 0.000 0.309 102 R C -0.320 175.981 176.300 0.002 0.000 1.119 102 R CA 0.098 56.202 56.100 0.006 0.000 1.112 102 R CB 0.192 30.493 30.300 0.003 0.000 1.132 102 R HN 0.671 nan 8.270 nan 0.000 0.538 103 T N 0.177 114.734 114.554 0.004 0.000 3.500 103 T HA 0.100 4.450 4.350 -0.000 0.000 0.244 103 T C 1.008 175.708 174.700 0.000 0.000 0.962 103 T CA -0.237 61.862 62.100 -0.001 0.000 0.932 103 T CB -0.092 68.776 68.868 -0.001 0.000 1.096 103 T HN 0.538 nan 8.240 nan 0.000 0.617 104 R N 0.418 120.918 120.500 0.001 0.000 2.412 104 R HA 0.094 4.434 4.340 -0.000 0.000 0.212 104 R C 1.520 177.819 176.300 -0.001 0.000 0.878 104 R CA 0.725 56.826 56.100 0.000 0.000 1.022 104 R CB 0.447 30.749 30.300 0.002 0.000 1.265 104 R HN 0.460 nan 8.270 nan 0.000 0.620 105 T N -2.407 112.145 114.554 -0.002 0.000 3.004 105 T HA 0.415 4.764 4.350 -0.000 0.000 0.266 105 T C 0.419 175.116 174.700 -0.005 0.000 0.986 105 T CA -0.538 61.560 62.100 -0.003 0.000 0.902 105 T CB 0.292 69.159 68.868 -0.002 0.000 1.118 105 T HN 0.000 nan 8.240 nan 0.000 0.522 106 N N 0.243 118.939 118.700 -0.006 0.000 3.687 106 N HA 0.539 5.279 4.740 -0.000 0.000 0.348 106 N C -0.355 175.148 175.510 -0.011 0.000 1.430 106 N CA 0.233 53.278 53.050 -0.008 0.000 0.697 106 N CB 0.615 39.098 38.487 -0.008 0.000 3.045 106 N HN 0.307 nan 8.380 nan 0.000 0.516 107 A N -0.130 122.682 122.820 -0.013 0.000 3.141 107 A HA -0.171 4.149 4.320 -0.000 0.000 0.242 107 A C 0.891 178.464 177.584 -0.019 0.000 1.313 107 A CA 1.255 53.281 52.037 -0.019 0.000 1.060 107 A CB -1.688 17.299 19.000 -0.021 0.000 1.153 107 A HN 0.445 nan 8.150 nan 0.000 0.847 108 R N 0.109 120.600 120.500 -0.015 0.000 2.377 108 R HA 0.033 4.373 4.340 -0.000 0.000 0.207 108 R C 1.828 178.118 176.300 -0.016 0.000 1.075 108 R CA 1.766 57.857 56.100 -0.015 0.000 1.035 108 R CB -0.721 29.572 30.300 -0.012 0.000 0.857 108 R HN 0.697 nan 8.270 nan 0.000 0.475 109 T N -1.033 113.510 114.554 -0.019 0.000 3.035 109 T HA 0.103 4.453 4.350 -0.000 0.000 0.259 109 T C 1.494 176.180 174.700 -0.023 0.000 1.078 109 T CA 0.551 62.640 62.100 -0.019 0.000 1.132 109 T CB 0.170 69.027 68.868 -0.019 0.000 0.900 109 T HN 0.192 nan 8.240 nan 0.000 0.480 110 R N 0.257 120.739 120.500 -0.030 0.000 2.265 110 R HA 0.285 4.624 4.340 -0.000 0.000 0.194 110 R C 0.777 177.057 176.300 -0.033 0.000 0.931 110 R CA 0.262 56.339 56.100 -0.038 0.000 1.032 110 R CB 0.438 30.702 30.300 -0.060 0.000 0.980 110 R HN 0.179 nan 8.270 nan 0.000 0.497 111 K N -0.030 120.354 120.400 -0.027 0.000 2.166 111 K HA 0.342 4.662 4.320 -0.000 0.000 0.245 111 K C -0.460 176.130 176.600 -0.017 0.000 0.967 111 K CA -0.509 55.765 56.287 -0.023 0.000 0.863 111 K CB 1.748 34.235 32.500 -0.022 0.000 1.107 111 K HN 0.004 nan 8.250 nan 0.000 0.436 112 G N 2.668 111.459 108.800 -0.014 0.000 2.370 112 G HA2 0.236 4.196 3.960 -0.000 0.000 0.272 112 G HA3 0.236 4.196 3.960 -0.000 0.000 0.272 112 G C -2.342 172.552 174.900 -0.010 0.000 1.208 112 G CA -1.123 43.970 45.100 -0.011 0.000 0.856 112 G HN 0.424 nan 8.290 nan 0.000 0.500 113 P HA -0.143 nan 4.420 nan 0.000 0.255 113 P C 0.448 177.744 177.300 -0.007 0.000 1.123 113 P CA 0.534 63.629 63.100 -0.008 0.000 0.766 113 P CB 0.139 31.834 31.700 -0.008 0.000 0.705 114 R N 2.888 123.383 120.500 -0.007 0.000 4.377 114 R HA -0.226 4.114 4.340 -0.000 0.000 0.109 114 R C 0.249 176.546 176.300 -0.005 0.000 0.297 114 R CA 0.973 57.069 56.100 -0.006 0.000 0.796 114 R CB -0.702 29.595 30.300 -0.006 0.000 1.143 114 R HN 0.468 nan 8.270 nan 0.000 0.254 115 K N 1.953 122.350 120.400 -0.006 0.000 2.290 115 K HA 0.167 4.487 4.320 -0.000 0.000 0.250 115 K C 0.060 176.657 176.600 -0.004 0.000 1.092 115 K CA -0.595 55.689 56.287 -0.005 0.000 1.006 115 K CB 1.001 33.498 32.500 -0.005 0.000 1.549 115 K HN 0.138 nan 8.250 nan 0.000 0.436 116 T N 1.205 115.757 114.554 -0.004 0.000 2.779 116 T HA -0.042 4.308 4.350 -0.000 0.000 0.348 116 T C 0.139 174.837 174.700 -0.003 0.000 1.090 116 T CA 0.056 62.154 62.100 -0.003 0.000 1.111 116 T CB 0.436 69.303 68.868 -0.003 0.000 1.026 116 T HN 0.308 nan 8.240 nan 0.000 0.547 117 V N 2.018 121.930 119.914 -0.002 0.000 2.524 117 V HA 0.586 4.706 4.120 -0.000 0.000 0.297 117 V C 0.676 176.769 176.094 -0.002 0.000 1.035 117 V CA -0.269 62.029 62.300 -0.002 0.000 0.867 117 V CB 0.648 32.469 31.823 -0.002 0.000 1.004 117 V HN 1.326 nan 8.190 nan 0.000 0.426 118 A N 4.850 127.669 122.820 -0.002 0.000 5.538 118 A HA -0.181 4.139 4.320 -0.000 0.000 0.361 118 A C 1.656 179.239 177.584 -0.001 0.000 1.691 118 A CA 2.295 54.331 52.037 -0.001 0.000 0.855 118 A CB -1.560 17.439 19.000 -0.001 0.000 1.439 118 A HN 1.705 nan 8.150 nan 0.000 0.438 119 G N -3.581 105.218 108.800 -0.001 0.000 2.710 119 G HA2 0.406 4.365 3.960 -0.000 0.000 0.215 119 G HA3 0.406 4.365 3.960 -0.000 0.000 0.215 119 G C 0.731 175.630 174.900 -0.001 0.000 1.345 119 G CA 1.217 46.316 45.100 -0.001 0.000 0.812 119 G HN 1.391 nan 8.290 nan 0.000 0.606 120 K N -1.621 118.779 120.400 -0.001 0.000 3.571 120 K HA -0.180 4.140 4.320 -0.000 0.000 0.275 120 K C 0.902 177.502 176.600 -0.001 0.000 1.034 120 K CA 1.393 57.679 56.287 -0.001 0.000 1.116 120 K CB -1.061 31.438 32.500 -0.001 0.000 1.386 120 K HN 0.488 nan 8.250 nan 0.000 0.466 121 K N -0.895 119.504 120.400 -0.001 0.000 1.929 121 K HA -0.208 4.112 4.320 -0.000 0.000 0.545 121 K C -0.530 176.070 176.600 -0.001 0.000 1.695 121 K CA 2.229 58.516 56.287 -0.001 0.000 1.020 121 K CB -0.475 32.025 32.500 -0.001 0.000 1.614 121 K HN 0.433 nan 8.250 nan 0.000 0.730 122 K N -2.131 118.269 120.400 -0.001 0.000 2.597 122 K HA 0.758 5.078 4.320 -0.000 0.000 0.282 122 K C -1.569 175.031 176.600 -0.000 0.000 0.975 122 K CA -0.395 55.892 56.287 -0.001 0.000 0.867 122 K CB 1.409 33.909 32.500 -0.001 0.000 1.465 122 K HN 0.610 nan 8.250 nan 0.000 0.417 123 A N 2.686 125.505 122.820 -0.000 0.000 2.473 123 A HA 0.340 4.660 4.320 -0.000 0.000 0.282 123 A C -1.392 176.192 177.584 -0.000 0.000 1.163 123 A CA -0.490 51.547 52.037 -0.000 0.000 0.827 123 A CB -1.414 17.585 19.000 -0.000 0.000 1.098 123 A HN 0.677 nan 8.150 nan 0.000 0.515 124 P HA -0.196 nan 4.420 nan 0.000 0.244 124 P C 0.559 177.858 177.300 -0.001 0.000 0.880 124 P CA 1.130 64.230 63.100 -0.001 0.000 1.097 124 P CB 0.114 31.814 31.700 -0.001 0.000 0.731 125 R N 0.000 120.500 120.500 -0.001 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 125 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 125 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535