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 1qle_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGD LVQPGGSLKL ScAASGFTFS SYTMSWVRQT PEKRLEWVAS DATA SEQUENCE INNGGGRTYY PDTVKGRFTI SRDNAKNTLY LQMSSLKSED TAMYYcVRHE DATA SEQUENCE YYYAMDYWGQ GTTVTVSSA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.648 176.600 0.079 0.000 1.382 1 E CA 0.000 56.444 56.400 0.073 0.000 0.976 1 E CB 0.000 29.737 29.700 0.061 0.000 0.812 2 V N 3.349 123.331 119.914 0.113 0.000 2.364 2 V HA 0.543 4.663 4.120 -0.000 0.000 0.272 2 V C -0.191 175.997 176.094 0.157 0.000 1.036 2 V CA -0.461 61.880 62.300 0.069 0.000 0.880 2 V CB 1.373 32.944 31.823 -0.421 0.000 0.991 2 V HN -0.012 nan 8.190 nan 0.000 0.460 3 K N 5.315 125.796 120.400 0.135 0.000 2.345 3 K HA 0.622 4.942 4.320 -0.000 0.000 0.255 3 K C -1.161 175.501 176.600 0.104 0.000 0.934 3 K CA -0.515 55.840 56.287 0.114 0.000 0.801 3 K CB 2.532 35.066 32.500 0.057 0.000 1.137 3 K HN 0.512 nan 8.250 nan 0.000 0.424 4 L N 3.169 124.450 121.223 0.097 0.000 2.324 4 L HA 0.270 4.610 4.340 -0.000 0.000 0.274 4 L C -0.231 176.650 176.870 0.018 0.000 1.012 4 L CA -0.858 54.012 54.840 0.050 0.000 0.859 4 L CB 1.549 43.635 42.059 0.045 0.000 1.224 4 L HN 0.374 nan 8.230 nan 0.000 0.429 5 Q N 3.365 123.156 119.800 -0.016 0.000 2.256 5 Q HA 0.329 4.669 4.340 -0.000 0.000 0.254 5 Q C -0.790 175.202 176.000 -0.014 0.000 0.916 5 Q CA -0.016 55.780 55.803 -0.011 0.000 0.932 5 Q CB 1.135 29.856 28.738 -0.029 0.000 1.207 5 Q HN 0.372 nan 8.270 nan 0.000 0.426 6 E N 1.400 121.613 120.200 0.021 0.000 2.249 6 E HA 0.735 5.085 4.350 -0.000 0.000 0.263 6 E C -0.852 175.798 176.600 0.083 0.000 0.950 6 E CA -0.508 55.932 56.400 0.067 0.000 0.827 6 E CB 1.917 31.666 29.700 0.081 0.000 1.220 6 E HN 0.731 nan 8.360 nan 0.000 0.411 7 S N -1.912 113.860 115.700 0.121 0.000 2.660 7 S HA 0.542 5.012 4.470 -0.000 0.000 0.264 7 S C 0.489 175.133 174.600 0.072 0.000 1.131 7 S CA 0.253 58.499 58.200 0.077 0.000 0.846 7 S CB 0.975 64.206 63.200 0.053 0.000 1.151 7 S HN 0.872 nan 8.310 nan 0.000 0.486 8 G N -0.165 108.653 108.800 0.030 0.000 2.258 8 G HA2 0.032 3.992 3.960 -0.000 0.000 0.233 8 G HA3 0.032 3.992 3.960 -0.000 0.000 0.233 8 G C 0.972 175.844 174.900 -0.046 0.000 1.006 8 G CA 0.292 45.386 45.100 -0.009 0.000 0.620 8 G HN 1.856 nan 8.290 nan 0.000 0.511 9 G N 0.061 108.842 108.800 -0.031 0.000 2.544 9 G HA2 0.522 4.482 3.960 -0.000 0.000 0.242 9 G HA3 0.522 4.482 3.960 -0.000 0.000 0.242 9 G C -0.288 174.591 174.900 -0.035 0.000 1.247 9 G CA 1.288 46.357 45.100 -0.051 0.000 0.840 9 G HN 0.885 nan 8.290 nan 0.000 0.578 10 D N -0.649 119.725 120.400 -0.043 0.000 2.792 10 D HA 0.283 4.923 4.640 -0.000 0.000 0.335 10 D C -1.541 174.745 176.300 -0.024 0.000 1.353 10 D CA -0.749 53.234 54.000 -0.028 0.000 0.839 10 D CB 0.673 41.454 40.800 -0.032 0.000 1.396 10 D HN 0.380 nan 8.370 nan 0.000 0.479 11 L N 1.668 122.882 121.223 -0.015 0.000 2.265 11 L HA 0.717 5.057 4.340 -0.000 0.000 0.288 11 L C -1.221 175.640 176.870 -0.015 0.000 1.058 11 L CA -0.141 54.694 54.840 -0.009 0.000 0.809 11 L CB 0.791 42.849 42.059 -0.002 0.000 1.179 11 L HN 0.330 nan 8.230 nan 0.000 0.429 12 V N 4.157 124.062 119.914 -0.014 0.000 3.078 12 V HA 0.529 4.649 4.120 -0.000 0.000 0.311 12 V C -0.527 175.564 176.094 -0.004 0.000 1.138 12 V CA -0.926 61.365 62.300 -0.016 0.000 1.007 12 V CB 1.785 33.589 31.823 -0.032 0.000 1.045 12 V HN 0.827 nan 8.190 nan 0.000 0.432 13 Q N 1.632 121.430 119.800 -0.003 0.000 2.212 13 Q HA 0.601 4.941 4.340 -0.000 0.000 0.238 13 Q C -2.748 173.257 176.000 0.008 0.000 0.955 13 Q CA -1.954 53.851 55.803 0.004 0.000 0.906 13 Q CB 0.901 29.640 28.738 0.002 0.000 1.215 13 Q HN 0.435 nan 8.270 nan 0.000 0.478 14 P HA -0.049 nan 4.420 nan 0.000 0.266 14 P C 0.490 177.798 177.300 0.014 0.000 1.186 14 P CA 1.764 64.876 63.100 0.019 0.000 0.767 14 P CB 0.282 31.993 31.700 0.019 0.000 0.820 15 G N 1.166 109.977 108.800 0.018 0.000 2.234 15 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.260 15 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.260 15 G C 0.692 175.595 174.900 0.005 0.000 0.987 15 G CA -0.018 45.089 45.100 0.012 0.000 0.625 15 G HN 0.912 nan 8.290 nan 0.000 0.532 16 G N -0.018 108.783 108.800 0.001 0.000 2.594 16 G HA2 0.524 4.484 3.960 -0.000 0.000 0.243 16 G HA3 0.524 4.484 3.960 -0.000 0.000 0.243 16 G C 0.391 175.277 174.900 -0.024 0.000 1.229 16 G CA 1.165 46.257 45.100 -0.014 0.000 0.843 16 G HN 1.165 nan 8.290 nan 0.000 0.578 17 S N -0.972 114.704 115.700 -0.040 0.000 2.730 17 S HA 0.794 5.264 4.470 -0.000 0.000 0.284 17 S C -0.831 173.711 174.600 -0.096 0.000 1.153 17 S CA -0.526 57.637 58.200 -0.061 0.000 0.995 17 S CB 1.084 64.253 63.200 -0.052 0.000 1.058 17 S HN 0.970 nan 8.310 nan 0.000 0.552 18 L N 1.454 122.597 121.223 -0.133 0.000 2.940 18 L HA 0.480 4.820 4.340 -0.000 0.000 0.247 18 L C -1.757 174.992 176.870 -0.203 0.000 0.970 18 L CA -0.166 54.572 54.840 -0.170 0.000 1.003 18 L CB 1.666 43.589 42.059 -0.226 0.000 1.552 18 L HN 0.772 nan 8.230 nan 0.000 0.432 19 K N 4.666 124.962 120.400 -0.173 0.000 2.664 19 K HA 0.538 4.858 4.320 -0.000 0.000 0.234 19 K C -1.341 175.180 176.600 -0.131 0.000 0.980 19 K CA -0.540 55.652 56.287 -0.158 0.000 0.996 19 K CB 0.742 33.189 32.500 -0.088 0.000 1.190 19 K HN 0.706 nan 8.250 nan 0.000 0.479 20 L N 1.516 122.593 121.223 -0.244 0.000 2.467 20 L HA 0.215 4.555 4.340 -0.000 0.000 0.270 20 L C 0.429 177.337 176.870 0.063 0.000 1.205 20 L CA -0.125 54.622 54.840 -0.155 0.000 0.828 20 L CB 1.227 43.021 42.059 -0.442 0.000 1.101 20 L HN 0.526 nan 8.230 nan 0.000 0.479 21 S N 1.211 117.034 115.700 0.206 0.000 2.750 21 S HA 0.306 4.776 4.470 -0.000 0.000 0.276 21 S C -0.868 173.835 174.600 0.170 0.000 1.165 21 S CA -0.678 57.646 58.200 0.207 0.000 1.047 21 S CB 1.037 64.328 63.200 0.151 0.000 1.056 21 S HN 0.703 nan 8.310 nan 0.000 0.481 22 c N 4.683 123.372 118.600 0.149 0.000 2.365 22 c HA 0.980 5.550 4.570 -0.000 0.000 0.349 22 c C 0.361 174.358 174.090 -0.154 0.000 1.191 22 c CA 0.129 56.454 56.329 -0.007 0.000 2.114 22 c CB 0.181 42.640 42.510 -0.086 0.000 2.367 22 c HN 1.077 nan 8.230 nan 0.000 0.530 23 A N 2.668 125.389 122.820 -0.166 0.000 2.539 23 A HA 0.967 5.287 4.320 -0.000 0.000 0.296 23 A C -0.996 176.445 177.584 -0.239 0.000 1.073 23 A CA 0.020 51.902 52.037 -0.257 0.000 0.700 23 A CB 1.420 20.310 19.000 -0.183 0.000 1.296 23 A HN 2.106 nan 8.150 nan 0.000 0.405 24 A N 0.470 123.070 122.820 -0.367 0.000 2.520 24 A HA 0.902 5.222 4.320 -0.000 0.000 0.298 24 A C -0.439 176.934 177.584 -0.351 0.000 1.051 24 A CA 0.151 52.025 52.037 -0.271 0.000 0.690 24 A CB 1.389 20.273 19.000 -0.194 0.000 1.281 24 A HN 2.311 nan 8.150 nan 0.000 0.402 25 S N 0.050 115.626 115.700 -0.207 0.000 2.546 25 S HA 0.839 5.309 4.470 -0.000 0.000 0.274 25 S C 0.484 175.027 174.600 -0.095 0.000 1.121 25 S CA 0.161 58.245 58.200 -0.194 0.000 0.887 25 S CB 1.414 64.544 63.200 -0.115 0.000 1.094 25 S HN 2.736 nan 8.310 nan 0.000 0.474 26 G N 1.046 109.783 108.800 -0.104 0.000 2.397 26 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.211 26 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.211 26 G C -0.201 174.711 174.900 0.020 0.000 1.077 26 G CA 0.072 45.165 45.100 -0.011 0.000 0.649 26 G HN 1.736 nan 8.290 nan 0.000 0.511 27 F N 1.877 121.746 119.950 -0.134 0.000 2.507 27 F HA 0.811 5.338 4.527 -0.000 0.000 0.327 27 F C 0.266 176.054 175.800 -0.019 0.000 1.068 27 F CA -0.692 57.222 58.000 -0.143 0.000 0.965 27 F CB 0.934 39.689 39.000 -0.410 0.000 1.192 27 F HN 0.038 nan 8.300 nan 0.000 0.476 28 T N 3.879 118.519 114.554 0.143 0.000 2.793 28 T HA -0.007 4.343 4.350 -0.000 0.000 0.289 28 T C 0.569 175.384 174.700 0.191 0.000 0.956 28 T CA 0.127 62.297 62.100 0.118 0.000 1.177 28 T CB 0.011 68.999 68.868 0.201 0.000 0.897 28 T HN 0.629 nan 8.240 nan 0.000 0.533 29 F N 3.016 122.833 119.950 -0.221 0.000 2.206 29 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 29 F C 2.350 178.228 175.800 0.130 0.000 1.090 29 F CA 0.971 58.893 58.000 -0.130 0.000 1.323 29 F CB -0.406 38.445 39.000 -0.248 0.000 1.028 29 F HN 0.516 nan 8.300 nan 0.000 0.492 30 S N -1.029 114.717 115.700 0.077 0.000 2.547 30 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 30 S C 1.498 176.090 174.600 -0.014 0.000 0.980 30 S CA 1.041 59.241 58.200 0.000 0.000 0.941 30 S CB -0.362 62.861 63.200 0.038 0.000 0.763 30 S HN 0.265 nan 8.310 nan 0.000 0.532 31 S N 0.522 116.258 115.700 0.061 0.000 2.601 31 S HA 0.402 4.872 4.470 -0.000 0.000 0.244 31 S C -0.731 173.652 174.600 -0.363 0.000 1.001 31 S CA -0.412 57.724 58.200 -0.106 0.000 0.984 31 S CB 0.094 63.220 63.200 -0.123 0.000 0.842 31 S HN 0.425 nan 8.310 nan 0.000 0.474 32 Y N -0.018 120.247 120.300 -0.057 0.000 2.588 32 Y HA 0.420 4.970 4.550 -0.000 0.000 0.343 32 Y C 0.155 176.007 175.900 -0.080 0.000 1.065 32 Y CA -1.128 56.934 58.100 -0.063 0.000 1.038 32 Y CB 1.218 39.651 38.460 -0.046 0.000 1.297 32 Y HN -0.233 nan 8.280 nan 0.000 0.467 33 T N 4.610 119.255 114.554 0.151 0.000 2.781 33 T HA 0.350 4.700 4.350 -0.000 0.000 0.305 33 T C 0.093 174.954 174.700 0.268 0.000 1.001 33 T CA -0.583 61.642 62.100 0.210 0.000 0.950 33 T CB -0.194 68.849 68.868 0.293 0.000 0.955 33 T HN 0.275 nan 8.240 nan 0.000 0.471 34 M N 1.983 121.663 119.600 0.134 0.000 2.055 34 M HA 0.570 5.050 4.480 -0.000 0.000 0.279 34 M C 0.805 177.121 176.300 0.026 0.000 1.236 34 M CA -0.243 55.071 55.300 0.023 0.000 1.074 34 M CB 0.735 33.366 32.600 0.052 0.000 1.394 34 M HN 0.546 nan 8.290 nan 0.000 0.492 35 S N -1.876 113.710 115.700 -0.190 0.000 2.694 35 S HA 0.664 5.134 4.470 -0.000 0.000 0.273 35 S C -2.381 172.022 174.600 -0.328 0.000 1.180 35 S CA -0.642 57.464 58.200 -0.157 0.000 0.864 35 S CB 0.924 63.904 63.200 -0.367 0.000 1.198 35 S HN 0.583 nan 8.310 nan 0.000 0.499 36 W N 1.402 122.545 121.300 -0.261 0.000 2.934 36 W HA 0.584 5.244 4.660 -0.000 0.000 0.333 36 W C -1.535 174.824 176.519 -0.267 0.000 1.035 36 W CA -0.473 56.783 57.345 -0.148 0.000 1.256 36 W CB 1.449 30.951 29.460 0.069 0.000 1.306 36 W HN 0.421 nan 8.180 nan 0.000 0.430 37 V N 4.090 123.938 119.914 -0.111 0.000 2.495 37 V HA 0.631 4.751 4.120 -0.000 0.000 0.298 37 V C 0.082 176.229 176.094 0.089 0.000 1.031 37 V CA -1.201 61.017 62.300 -0.137 0.000 0.871 37 V CB 1.357 32.936 31.823 -0.406 0.000 0.988 37 V HN 0.542 nan 8.190 nan 0.000 0.432 38 R N 3.058 123.546 120.500 -0.020 0.000 2.782 38 R HA 0.800 5.140 4.340 -0.000 0.000 0.258 38 R C -0.680 175.634 176.300 0.023 0.000 1.055 38 R CA -0.861 55.104 56.100 -0.224 0.000 1.065 38 R CB 1.726 31.744 30.300 -0.471 0.000 1.172 38 R HN 0.665 nan 8.270 nan 0.000 0.510 39 Q N 1.532 121.319 119.800 -0.021 0.000 2.350 39 Q HA 0.175 4.515 4.340 -0.000 0.000 0.255 39 Q C -1.121 174.894 176.000 0.026 0.000 0.951 39 Q CA -0.596 55.262 55.803 0.093 0.000 0.751 39 Q CB 1.973 30.855 28.738 0.240 0.000 1.296 39 Q HN 0.903 nan 8.270 nan 0.000 0.453 40 T N 0.844 115.422 114.554 0.040 0.000 2.855 40 T HA 0.173 4.523 4.350 -0.000 0.000 0.314 40 T C -1.758 172.968 174.700 0.043 0.000 1.077 40 T CA -0.941 61.182 62.100 0.040 0.000 1.095 40 T CB 0.531 69.430 68.868 0.052 0.000 0.987 40 T HN 0.406 nan 8.240 nan 0.000 0.546 41 P HA -0.101 nan 4.420 nan 0.000 0.219 41 P C 0.695 178.017 177.300 0.037 0.000 1.144 41 P CA 1.097 64.219 63.100 0.038 0.000 0.806 41 P CB -0.009 31.714 31.700 0.037 0.000 0.771 42 E N -1.250 118.974 120.200 0.040 0.000 2.463 42 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 42 E C 0.323 176.947 176.600 0.041 0.000 1.041 42 E CA -0.014 56.408 56.400 0.037 0.000 0.879 42 E CB -0.277 29.444 29.700 0.036 0.000 0.997 42 E HN -0.043 nan 8.360 nan 0.000 0.478 43 K N 0.594 121.023 120.400 0.049 0.000 3.291 43 K HA -0.160 4.160 4.320 -0.000 0.000 0.290 43 K C -0.784 175.856 176.600 0.065 0.000 1.235 43 K CA 0.429 56.751 56.287 0.058 0.000 0.848 43 K CB -1.394 31.132 32.500 0.045 0.000 1.295 43 K HN 0.179 nan 8.250 nan 0.000 0.497 44 R N 0.711 121.252 120.500 0.068 0.000 2.265 44 R HA 0.333 4.673 4.340 -0.000 0.000 0.314 44 R C 0.780 177.140 176.300 0.100 0.000 1.053 44 R CA -0.583 55.563 56.100 0.076 0.000 0.931 44 R CB 0.440 30.782 30.300 0.070 0.000 1.024 44 R HN 0.059 nan 8.270 nan 0.000 0.457 45 L N 2.662 123.956 121.223 0.120 0.000 2.371 45 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 45 L C 0.476 177.435 176.870 0.149 0.000 1.124 45 L CA 0.337 55.271 54.840 0.157 0.000 0.816 45 L CB 0.643 42.820 42.059 0.197 0.000 1.129 45 L HN 0.482 nan 8.230 nan 0.000 0.448 46 E N 1.905 122.191 120.200 0.144 0.000 2.314 46 E HA 0.193 4.543 4.350 -0.000 0.000 0.272 46 E C -1.551 175.167 176.600 0.196 0.000 0.884 46 E CA -0.759 55.744 56.400 0.171 0.000 0.753 46 E CB 2.035 31.823 29.700 0.146 0.000 1.213 46 E HN 0.420 nan 8.360 nan 0.000 0.432 47 W N 3.608 124.968 121.300 0.100 0.000 2.238 47 W HA 0.211 4.871 4.660 0.000 0.000 0.321 47 W C -0.269 176.345 176.519 0.159 0.000 1.293 47 W CA -0.074 57.335 57.345 0.107 0.000 1.204 47 W CB 1.097 30.598 29.460 0.069 0.000 1.167 47 W HN 0.426 nan 8.180 nan 0.000 0.553 48 V N 3.969 124.091 119.914 0.347 0.000 3.134 48 V HA 0.395 4.515 4.120 -0.000 0.000 0.222 48 V C 0.252 176.693 176.094 0.579 0.000 1.247 48 V CA 0.866 63.452 62.300 0.476 0.000 1.281 48 V CB -0.091 32.032 31.823 0.501 0.000 1.169 48 V HN 0.561 nan 8.190 nan 0.000 0.512 49 A N -0.563 122.541 122.820 0.474 0.000 2.549 49 A HA 0.828 5.148 4.320 -0.000 0.000 0.297 49 A C -0.853 176.954 177.584 0.372 0.000 1.061 49 A CA -0.271 51.991 52.037 0.376 0.000 0.690 49 A CB 2.019 21.271 19.000 0.420 0.000 1.287 49 A HN 0.185 nan 8.150 nan 0.000 0.402 50 S N 0.135 115.993 115.700 0.263 0.000 2.595 50 S HA 0.866 5.336 4.470 -0.000 0.000 0.281 50 S C -1.062 173.700 174.600 0.271 0.000 1.117 50 S CA -0.464 57.964 58.200 0.380 0.000 0.873 50 S CB 1.693 65.207 63.200 0.523 0.000 1.108 50 S HN 1.047 nan 8.310 nan 0.000 0.477 51 I N 2.592 123.347 120.570 0.309 0.000 2.731 51 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 51 I C -1.429 174.828 176.117 0.234 0.000 1.399 51 I CA -0.682 60.761 61.300 0.238 0.000 1.048 51 I CB 1.675 39.791 38.000 0.192 0.000 1.345 51 I HN 0.849 nan 8.210 nan 0.000 0.425 52 N N 4.500 123.327 118.700 0.212 0.000 2.288 52 N HA -0.011 4.729 4.740 -0.000 0.000 0.237 52 N C -0.105 175.449 175.510 0.073 0.000 1.311 52 N CA -0.125 53.022 53.050 0.162 0.000 0.909 52 N CB 0.011 38.584 38.487 0.145 0.000 1.167 52 N HN 0.644 nan 8.380 nan 0.000 0.476 53 N N -2.823 115.892 118.700 0.025 0.000 2.652 53 N HA 0.277 5.017 4.740 -0.000 0.000 0.259 53 N C 0.435 175.929 175.510 -0.027 0.000 1.240 53 N CA -0.099 52.923 53.050 -0.046 0.000 0.951 53 N CB 0.008 38.451 38.487 -0.073 0.000 1.281 53 N HN 0.769 nan 8.380 nan 0.000 0.507 54 G N -2.351 106.454 108.800 0.009 0.000 3.912 54 G HA2 0.352 4.312 3.960 -0.000 0.000 0.203 54 G HA3 0.352 4.312 3.960 -0.000 0.000 0.203 54 G C 0.744 175.673 174.900 0.048 0.000 1.112 54 G CA -0.133 44.981 45.100 0.025 0.000 0.871 54 G HN 0.638 nan 8.290 nan 0.000 0.549 55 G N 0.066 108.902 108.800 0.061 0.000 2.189 55 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.267 55 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.267 55 G C 1.570 176.507 174.900 0.061 0.000 0.975 55 G CA 1.337 46.486 45.100 0.081 0.000 0.644 55 G HN 1.452 nan 8.290 nan 0.000 0.537 56 G N 0.868 109.697 108.800 0.047 0.000 2.679 56 G HA2 0.086 4.046 3.960 -0.000 0.000 0.217 56 G HA3 0.086 4.046 3.960 -0.000 0.000 0.217 56 G C 0.926 175.830 174.900 0.006 0.000 1.267 56 G CA 1.326 46.444 45.100 0.030 0.000 0.799 56 G HN 0.989 nan 8.290 nan 0.000 0.606 57 R N -0.471 120.019 120.500 -0.016 0.000 2.832 57 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 57 R C -1.170 174.996 176.300 -0.223 0.000 0.996 57 R CA -0.338 55.678 56.100 -0.140 0.000 0.977 57 R CB 1.460 31.634 30.300 -0.209 0.000 1.168 57 R HN 0.318 nan 8.270 nan 0.000 0.482 58 T N -1.484 112.820 114.554 -0.417 0.000 2.916 58 T HA 0.544 4.894 4.350 -0.000 0.000 0.305 58 T C -1.090 173.156 174.700 -0.757 0.000 1.119 58 T CA -0.812 61.037 62.100 -0.418 0.000 1.008 58 T CB 1.133 69.918 68.868 -0.138 0.000 1.129 58 T HN 0.541 nan 8.240 nan 0.000 0.480 59 Y N 0.289 120.360 120.300 -0.381 0.000 2.485 59 Y HA 0.754 5.304 4.550 -0.000 0.000 0.345 59 Y C -0.864 174.700 175.900 -0.560 0.000 0.998 59 Y CA -1.191 56.713 58.100 -0.327 0.000 1.059 59 Y CB 1.881 40.205 38.460 -0.227 0.000 1.234 59 Y HN 0.734 nan 8.280 nan 0.000 0.461 60 Y N 0.945 121.362 120.300 0.196 0.000 2.571 60 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 60 Y C -2.561 173.400 175.900 0.102 0.000 1.076 60 Y CA -2.502 55.708 58.100 0.182 0.000 1.029 60 Y CB 1.627 40.157 38.460 0.117 0.000 1.308 60 Y HN 0.360 nan 8.280 nan 0.000 0.461 61 P HA 0.160 nan 4.420 nan 0.000 0.277 61 P C -0.304 177.054 177.300 0.096 0.000 1.271 61 P CA -0.122 63.063 63.100 0.141 0.000 0.795 61 P CB 1.498 33.292 31.700 0.156 0.000 1.101 62 D N -0.157 120.272 120.400 0.047 0.000 2.097 62 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 62 D C 1.912 178.197 176.300 -0.025 0.000 0.989 62 D CA 2.338 56.345 54.000 0.012 0.000 0.827 62 D CB -1.122 39.682 40.800 0.006 0.000 0.966 62 D HN 0.528 nan 8.370 nan 0.000 0.456 63 T N -1.493 113.051 114.554 -0.017 0.000 2.848 63 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 63 T C 1.869 176.467 174.700 -0.170 0.000 1.081 63 T CA 1.022 63.089 62.100 -0.054 0.000 1.125 63 T CB -0.333 68.532 68.868 -0.005 0.000 0.848 63 T HN 0.020 nan 8.240 nan 0.000 0.503 64 V N -0.437 119.364 119.914 -0.188 0.000 3.612 64 V HA 0.316 4.436 4.120 -0.000 0.000 0.268 64 V C 0.883 176.747 176.094 -0.384 0.000 1.365 64 V CA -0.437 61.588 62.300 -0.459 0.000 1.044 64 V CB 0.296 31.956 31.823 -0.271 0.000 0.820 64 V HN 0.299 nan 8.190 nan 0.000 0.444 65 K N 1.616 121.900 120.400 -0.193 0.000 2.402 65 K HA 0.316 4.636 4.320 -0.000 0.000 0.279 65 K C 1.008 177.478 176.600 -0.217 0.000 1.082 65 K CA 1.315 57.484 56.287 -0.197 0.000 1.080 65 K CB -0.219 32.244 32.500 -0.061 0.000 0.899 65 K HN 0.399 nan 8.250 nan 0.000 0.469 66 G N 3.827 112.464 108.800 -0.272 0.000 2.184 66 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 66 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 66 G C 0.638 175.449 174.900 -0.150 0.000 0.995 66 G CA 0.304 45.294 45.100 -0.183 0.000 0.651 66 G HN 0.631 nan 8.290 nan 0.000 0.511 67 R N -0.907 119.489 120.500 -0.174 0.000 2.789 67 R HA 0.383 4.723 4.340 -0.000 0.000 0.166 67 R C 0.938 177.310 176.300 0.120 0.000 0.957 67 R CA -0.221 55.857 56.100 -0.036 0.000 1.084 67 R CB 0.080 30.345 30.300 -0.058 0.000 1.312 67 R HN 0.286 nan 8.270 nan 0.000 0.546 68 F N 2.594 122.452 119.950 -0.154 0.000 2.418 68 F HA 0.266 4.793 4.527 -0.000 0.000 0.341 68 F C 0.105 175.777 175.800 -0.213 0.000 1.120 68 F CA -0.188 57.730 58.000 -0.138 0.000 1.232 68 F CB 1.193 40.168 39.000 -0.042 0.000 1.175 68 F HN -0.069 nan 8.300 nan 0.000 0.569 69 T N 3.573 118.194 114.554 0.112 0.000 3.170 69 T HA 0.270 4.620 4.350 -0.000 0.000 0.315 69 T C -0.487 174.355 174.700 0.238 0.000 0.967 69 T CA -0.486 61.687 62.100 0.121 0.000 1.024 69 T CB 1.361 70.252 68.868 0.037 0.000 1.018 69 T HN 0.415 nan 8.240 nan 0.000 0.449 70 I N 2.830 123.678 120.570 0.462 0.000 2.529 70 I HA 0.458 4.628 4.170 -0.000 0.000 0.284 70 I C 0.384 176.670 176.117 0.282 0.000 1.082 70 I CA 0.523 62.017 61.300 0.324 0.000 1.406 70 I CB 0.798 38.994 38.000 0.327 0.000 1.405 70 I HN 0.600 nan 8.210 nan 0.000 0.548 71 S N 6.932 122.813 115.700 0.302 0.000 2.745 71 S HA 0.756 5.226 4.470 -0.000 0.000 0.306 71 S C -0.699 174.138 174.600 0.395 0.000 1.137 71 S CA -0.664 57.726 58.200 0.317 0.000 0.900 71 S CB 1.667 65.052 63.200 0.308 0.000 1.176 71 S HN 0.751 nan 8.310 nan 0.000 0.520 72 R N 0.002 120.745 120.500 0.405 0.000 2.728 72 R HA 0.413 4.753 4.340 -0.000 0.000 0.274 72 R C -2.510 174.027 176.300 0.395 0.000 1.030 72 R CA -0.392 55.939 56.100 0.385 0.000 0.876 72 R CB 1.609 32.066 30.300 0.261 0.000 1.259 72 R HN 0.637 nan 8.270 nan 0.000 0.468 73 D N 0.845 121.469 120.400 0.374 0.000 2.668 73 D HA 0.108 4.748 4.640 -0.000 0.000 0.234 73 D C -0.304 176.170 176.300 0.291 0.000 1.349 73 D CA -0.210 53.972 54.000 0.303 0.000 0.889 73 D CB 0.395 41.407 40.800 0.352 0.000 1.520 73 D HN 0.623 nan 8.370 nan 0.000 0.521 74 N N 0.903 119.772 118.700 0.280 0.000 2.091 74 N HA -0.239 4.501 4.740 -0.000 0.000 0.193 74 N C 1.700 177.329 175.510 0.199 0.000 1.021 74 N CA 1.589 54.820 53.050 0.302 0.000 0.862 74 N CB 0.195 38.776 38.487 0.156 0.000 1.018 74 N HN 0.454 nan 8.380 nan 0.000 0.429 75 A N 1.539 124.435 122.820 0.127 0.000 1.908 75 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 75 A C 2.127 179.732 177.584 0.035 0.000 1.181 75 A CA 1.401 53.480 52.037 0.072 0.000 0.627 75 A CB -0.295 18.743 19.000 0.063 0.000 0.818 75 A HN 0.228 nan 8.150 nan 0.000 0.445 76 K N -1.751 118.670 120.400 0.034 0.000 2.365 76 K HA 0.032 4.352 4.320 -0.000 0.000 0.197 76 K C -0.179 176.328 176.600 -0.155 0.000 1.042 76 K CA 0.511 56.779 56.287 -0.031 0.000 0.987 76 K CB 0.055 32.563 32.500 0.013 0.000 0.779 76 K HN 0.556 nan 8.250 nan 0.000 0.484 77 N N 0.597 119.164 118.700 -0.222 0.000 2.815 77 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 77 N C -1.068 173.846 175.510 -0.993 0.000 1.114 77 N CA 1.220 53.893 53.050 -0.629 0.000 0.717 77 N CB -1.157 37.059 38.487 -0.452 0.000 1.074 77 N HN 0.398 nan 8.380 nan 0.000 0.555 78 T N -2.882 111.241 114.554 -0.719 0.000 2.916 78 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 78 T C -0.641 173.777 174.700 -0.471 0.000 1.055 78 T CA -0.939 60.780 62.100 -0.636 0.000 1.009 78 T CB 2.491 71.059 68.868 -0.500 0.000 1.118 78 T HN 0.125 nan 8.240 nan 0.000 0.497 79 L N 1.387 122.366 121.223 -0.405 0.000 2.354 79 L HA 0.773 5.113 4.340 -0.000 0.000 0.269 79 L C -1.793 174.943 176.870 -0.223 0.000 1.005 79 L CA -0.908 53.888 54.840 -0.072 0.000 0.819 79 L CB 1.637 43.838 42.059 0.238 0.000 1.311 79 L HN 0.867 nan 8.230 nan 0.000 0.423 80 Y N 3.685 124.189 120.300 0.340 0.000 2.602 80 Y HA 0.688 5.238 4.550 -0.000 0.000 0.342 80 Y C -0.674 175.244 175.900 0.029 0.000 1.029 80 Y CA -1.025 57.187 58.100 0.186 0.000 1.080 80 Y CB 1.967 40.480 38.460 0.089 0.000 1.284 80 Y HN 0.367 nan 8.280 nan 0.000 0.485 81 L N 2.753 123.915 121.223 -0.100 0.000 2.549 81 L HA 0.253 4.593 4.340 -0.000 0.000 0.260 81 L C -1.277 175.369 176.870 -0.374 0.000 1.109 81 L CA -0.422 54.121 54.840 -0.495 0.000 0.900 81 L CB 1.031 42.205 42.059 -1.475 0.000 1.119 81 L HN 0.719 nan 8.230 nan 0.000 0.471 82 Q N 3.663 123.356 119.800 -0.178 0.000 2.262 82 Q HA 0.300 4.640 4.340 -0.000 0.000 0.272 82 Q C -0.588 175.291 176.000 -0.202 0.000 1.076 82 Q CA 0.612 56.320 55.803 -0.159 0.000 0.905 82 Q CB 1.062 29.754 28.738 -0.076 0.000 1.182 82 Q HN 0.606 nan 8.270 nan 0.000 0.390 83 M N 1.314 120.738 119.600 -0.294 0.000 2.508 83 M HA 0.477 4.957 4.480 -0.000 0.000 0.327 83 M C -0.280 175.955 176.300 -0.109 0.000 1.160 83 M CA -0.440 54.645 55.300 -0.360 0.000 0.980 83 M CB 2.119 34.281 32.600 -0.729 0.000 1.693 83 M HN 0.375 nan 8.290 nan 0.000 0.452 84 S N -0.220 115.527 115.700 0.080 0.000 2.588 84 S HA 0.382 4.852 4.470 -0.000 0.000 0.269 84 S C -0.457 174.215 174.600 0.121 0.000 1.157 84 S CA -0.876 57.361 58.200 0.062 0.000 0.824 84 S CB 1.867 65.087 63.200 0.033 0.000 1.126 84 S HN 0.763 nan 8.310 nan 0.000 0.464 85 S N 0.633 116.369 115.700 0.060 0.000 3.559 85 S HA -0.155 4.315 4.470 -0.000 0.000 0.369 85 S C -0.053 174.604 174.600 0.095 0.000 0.987 85 S CA 0.153 58.386 58.200 0.055 0.000 1.187 85 S CB -1.380 61.838 63.200 0.030 0.000 0.914 85 S HN 0.468 nan 8.310 nan 0.000 0.480 86 L N 1.418 122.702 121.223 0.102 0.000 2.461 86 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 86 L C 0.803 177.727 176.870 0.091 0.000 1.197 86 L CA 1.050 55.968 54.840 0.130 0.000 0.836 86 L CB 0.300 42.398 42.059 0.064 0.000 1.105 86 L HN 0.511 nan 8.230 nan 0.000 0.477 87 K N -0.223 120.241 120.400 0.107 0.000 2.197 87 K HA 0.549 4.869 4.320 -0.000 0.000 0.247 87 K C 0.686 177.333 176.600 0.078 0.000 1.077 87 K CA -0.661 55.670 56.287 0.074 0.000 0.882 87 K CB 0.811 33.346 32.500 0.060 0.000 1.396 87 K HN 0.190 nan 8.250 nan 0.000 0.482 88 S N 0.919 116.656 115.700 0.061 0.000 2.356 88 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 88 S C 1.395 176.039 174.600 0.074 0.000 1.032 88 S CA 1.695 59.930 58.200 0.059 0.000 1.005 88 S CB -0.386 62.840 63.200 0.045 0.000 0.867 88 S HN 0.656 nan 8.310 nan 0.000 0.449 89 E N 1.470 121.718 120.200 0.079 0.000 2.347 89 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 89 E C 0.707 177.387 176.600 0.134 0.000 1.008 89 E CA 0.577 57.031 56.400 0.090 0.000 0.852 89 E CB -0.516 29.228 29.700 0.074 0.000 0.783 89 E HN 0.414 nan 8.360 nan 0.000 0.505 90 D N 1.822 122.326 120.400 0.173 0.000 2.371 90 D HA -0.048 4.591 4.640 -0.000 0.000 0.221 90 D C 0.238 176.694 176.300 0.260 0.000 0.986 90 D CA 0.661 54.828 54.000 0.278 0.000 0.899 90 D CB -0.175 40.826 40.800 0.335 0.000 0.902 90 D HN 0.248 nan 8.370 nan 0.000 0.530 91 T N -0.512 114.142 114.554 0.167 0.000 2.829 91 T HA 0.488 4.838 4.350 -0.000 0.000 0.293 91 T C 0.169 174.943 174.700 0.124 0.000 0.970 91 T CA -0.378 61.806 62.100 0.140 0.000 1.168 91 T CB 1.378 70.298 68.868 0.088 0.000 0.911 91 T HN 0.129 nan 8.240 nan 0.000 0.535 92 A N 3.746 126.650 122.820 0.141 0.000 2.375 92 A HA 0.602 4.922 4.320 -0.000 0.000 0.299 92 A C -1.181 176.402 177.584 -0.002 0.000 1.044 92 A CA -1.019 51.030 52.037 0.019 0.000 0.585 92 A CB 0.803 19.733 19.000 -0.116 0.000 1.438 92 A HN 0.698 nan 8.150 nan 0.000 0.574 93 M N 1.064 120.564 119.600 -0.167 0.000 2.129 93 M HA 0.466 4.946 4.480 -0.000 0.000 0.348 93 M C -1.834 174.153 176.300 -0.521 0.000 1.116 93 M CA -0.086 55.048 55.300 -0.277 0.000 1.022 93 M CB 0.305 32.681 32.600 -0.374 0.000 1.599 93 M HN 0.599 nan 8.290 nan 0.000 0.449 94 Y N 4.163 124.305 120.300 -0.262 0.000 2.342 94 Y HA 0.394 4.943 4.550 -0.000 0.000 0.338 94 Y C -0.883 174.971 175.900 -0.077 0.000 0.965 94 Y CA -0.335 57.745 58.100 -0.032 0.000 1.159 94 Y CB 0.834 39.420 38.460 0.210 0.000 1.157 94 Y HN 0.446 nan 8.280 nan 0.000 0.486 95 Y N 1.453 121.850 120.300 0.162 0.000 2.409 95 Y HA 0.473 5.023 4.550 -0.000 0.000 0.339 95 Y C 0.048 175.661 175.900 -0.477 0.000 1.033 95 Y CA -1.687 56.373 58.100 -0.067 0.000 1.094 95 Y CB 1.189 39.663 38.460 0.022 0.000 1.210 95 Y HN 0.645 nan 8.280 nan 0.000 0.456 96 c N 2.541 120.829 118.600 -0.520 0.000 2.206 96 c HA 0.747 5.317 4.570 -0.000 0.000 0.324 96 c C 0.203 173.962 174.090 -0.552 0.000 1.120 96 c CA -1.214 54.547 56.329 -0.947 0.000 1.546 96 c CB -1.565 40.294 42.510 -1.085 0.000 2.023 96 c HN 0.724 nan 8.230 nan 0.000 0.448 97 V N 2.238 121.752 119.914 -0.666 0.000 2.644 97 V HA 0.616 4.736 4.120 -0.000 0.000 0.295 97 V C 0.120 175.865 176.094 -0.581 0.000 1.053 97 V CA -0.486 61.392 62.300 -0.704 0.000 0.987 97 V CB 1.234 32.341 31.823 -1.194 0.000 1.006 97 V HN 0.993 nan 8.190 nan 0.000 0.472 98 R N 2.490 122.726 120.500 -0.440 0.000 2.387 98 R HA 0.422 4.762 4.340 -0.000 0.000 0.314 98 R C -0.817 175.319 176.300 -0.273 0.000 0.958 98 R CA -0.511 55.373 56.100 -0.359 0.000 0.846 98 R CB 0.961 30.973 30.300 -0.481 0.000 1.147 98 R HN 1.048 nan 8.270 nan 0.000 0.447 99 H N 1.388 120.431 119.070 -0.044 0.000 2.511 99 H HA 0.263 4.819 4.556 -0.000 0.000 0.346 99 H C -0.356 174.954 175.328 -0.029 0.000 1.128 99 H CA -0.075 55.989 56.048 0.026 0.000 1.342 99 H CB 1.449 31.305 29.762 0.158 0.000 1.470 99 H HN 0.538 nan 8.280 nan 0.000 0.546 100 E N 1.117 121.355 120.200 0.063 0.000 2.388 100 E HA 0.123 4.473 4.350 -0.000 0.000 0.281 100 E C -1.526 174.932 176.600 -0.238 0.000 1.046 100 E CA -0.817 55.416 56.400 -0.278 0.000 0.825 100 E CB 0.386 29.767 29.700 -0.530 0.000 1.243 100 E HN 0.665 nan 8.360 nan 0.000 0.438 101 Y N 2.567 122.858 120.300 -0.015 0.000 3.178 101 Y HA -0.354 4.196 4.550 -0.000 0.000 0.200 101 Y C 0.067 176.056 175.900 0.148 0.000 1.427 101 Y CA 0.903 59.022 58.100 0.032 0.000 1.250 101 Y CB -2.406 36.121 38.460 0.111 0.000 1.421 101 Y HN 0.716 nan 8.280 nan 0.000 0.506 102 Y N -4.396 115.855 120.300 -0.081 0.000 2.887 102 Y HA -0.464 4.085 4.550 -0.000 0.000 0.467 102 Y C 0.874 176.478 175.900 -0.494 0.000 1.195 102 Y CA 1.270 59.192 58.100 -0.297 0.000 2.530 102 Y CB -1.692 36.675 38.460 -0.155 0.000 1.224 102 Y HN 0.141 nan 8.280 nan 0.000 0.629 103 Y N 1.104 121.488 120.300 0.140 0.000 2.708 103 Y HA 0.672 5.222 4.550 -0.000 0.000 0.287 103 Y C 0.637 176.682 175.900 0.242 0.000 1.145 103 Y CA -0.357 57.702 58.100 -0.069 0.000 1.249 103 Y CB 0.229 38.597 38.460 -0.154 0.000 1.152 103 Y HN 0.464 nan 8.280 nan 0.000 0.532 104 A N 0.521 123.577 122.820 0.392 0.000 2.354 104 A HA 0.528 4.848 4.320 -0.000 0.000 0.269 104 A C -0.041 177.788 177.584 0.408 0.000 1.109 104 A CA -0.425 51.850 52.037 0.397 0.000 0.800 104 A CB 0.144 19.373 19.000 0.382 0.000 1.045 104 A HN 0.379 nan 8.150 nan 0.000 0.489 105 M N 2.833 122.624 119.600 0.317 0.000 2.111 105 M HA 0.171 4.651 4.480 -0.000 0.000 0.351 105 M C 0.131 176.607 176.300 0.294 0.000 1.214 105 M CA -0.340 55.043 55.300 0.138 0.000 1.120 105 M CB 0.998 33.491 32.600 -0.178 0.000 1.443 105 M HN 0.810 nan 8.290 nan 0.000 0.429 106 D N 1.580 122.114 120.400 0.223 0.000 2.333 106 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 106 D C -0.474 175.936 176.300 0.182 0.000 0.984 106 D CA 0.859 55.012 54.000 0.255 0.000 0.873 106 D CB 0.100 41.075 40.800 0.292 0.000 0.935 106 D HN 0.439 nan 8.370 nan 0.000 0.521 107 Y N -1.177 119.163 120.300 0.067 0.000 2.401 107 Y HA 0.387 4.937 4.550 -0.000 0.000 0.330 107 Y C -1.126 174.852 175.900 0.130 0.000 1.071 107 Y CA -1.301 56.836 58.100 0.060 0.000 1.049 107 Y CB 1.444 39.814 38.460 -0.149 0.000 1.239 107 Y HN -0.247 nan 8.280 nan 0.000 0.437 108 W N 1.457 122.700 121.300 -0.096 0.000 2.719 108 W HA 0.730 5.390 4.660 0.000 0.000 0.352 108 W C 0.401 176.887 176.519 -0.056 0.000 1.085 108 W CA -1.234 56.031 57.345 -0.134 0.000 1.187 108 W CB 1.158 30.465 29.460 -0.255 0.000 1.417 108 W HN 0.631 nan 8.180 nan 0.000 0.557 109 G N 0.421 109.331 108.800 0.184 0.000 2.563 109 G HA2 0.330 4.290 3.960 -0.000 0.000 0.283 109 G HA3 0.330 4.290 3.960 -0.000 0.000 0.283 109 G C 0.065 175.096 174.900 0.218 0.000 1.309 109 G CA -0.420 44.764 45.100 0.140 0.000 1.022 109 G HN 0.469 nan 8.290 nan 0.000 0.501 110 Q N -0.824 119.070 119.800 0.156 0.000 2.472 110 Q HA 0.398 4.738 4.340 -0.000 0.000 0.208 110 Q C 1.090 177.205 176.000 0.193 0.000 0.958 110 Q CA 0.344 56.241 55.803 0.156 0.000 0.932 110 Q CB -0.206 28.586 28.738 0.090 0.000 1.007 110 Q HN 1.427 nan 8.270 nan 0.000 0.508 111 G N -0.690 108.229 108.800 0.198 0.000 2.699 111 G HA2 0.022 3.982 3.960 -0.000 0.000 0.686 111 G HA3 0.022 3.982 3.960 -0.000 0.000 0.686 111 G C -0.740 174.168 174.900 0.014 0.000 1.301 111 G CA -0.527 44.593 45.100 0.034 0.000 0.816 111 G HN 0.179 nan 8.290 nan 0.000 0.595 112 T N 1.117 115.660 114.554 -0.019 0.000 3.032 112 T HA 0.658 5.008 4.350 -0.000 0.000 0.312 112 T C -0.000 174.738 174.700 0.064 0.000 1.078 112 T CA -0.106 62.028 62.100 0.057 0.000 1.028 112 T CB 1.823 70.768 68.868 0.127 0.000 1.091 112 T HN 0.877 nan 8.240 nan 0.000 0.457 113 T N 2.215 116.795 114.554 0.044 0.000 2.882 113 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 113 T C -0.326 174.408 174.700 0.057 0.000 0.992 113 T CA -0.548 61.584 62.100 0.054 0.000 1.076 113 T CB 1.029 69.914 68.868 0.029 0.000 0.961 113 T HN 0.396 nan 8.240 nan 0.000 0.490 114 V N 3.602 123.570 119.914 0.090 0.000 2.498 114 V HA 0.293 4.413 4.120 -0.000 0.000 0.283 114 V C -0.204 175.929 176.094 0.066 0.000 1.015 114 V CA -0.845 61.482 62.300 0.044 0.000 0.867 114 V CB 1.772 33.586 31.823 -0.015 0.000 1.025 114 V HN 1.063 nan 8.190 nan 0.000 0.441 115 T N 3.916 118.490 114.554 0.034 0.000 2.799 115 T HA 0.631 4.981 4.350 -0.000 0.000 0.286 115 T C -0.255 174.460 174.700 0.026 0.000 0.973 115 T CA -0.505 61.617 62.100 0.036 0.000 1.035 115 T CB 1.919 70.803 68.868 0.026 0.000 0.932 115 T HN 0.254 nan 8.240 nan 0.000 0.469 116 V N 3.791 123.728 119.914 0.038 0.000 2.376 116 V HA 0.690 4.810 4.120 -0.000 0.000 0.287 116 V C 0.101 176.213 176.094 0.030 0.000 1.015 116 V CA -0.322 61.997 62.300 0.032 0.000 0.834 116 V CB 0.802 32.653 31.823 0.047 0.000 1.001 116 V HN 1.202 nan 8.190 nan 0.000 0.428 117 S N 2.771 118.483 115.700 0.021 0.000 3.407 117 S HA 0.381 4.851 4.470 -0.000 0.000 0.315 117 S C -0.100 174.507 174.600 0.013 0.000 1.211 117 S CA -0.066 58.145 58.200 0.019 0.000 1.148 117 S CB 1.387 64.597 63.200 0.018 0.000 1.511 117 S HN 0.910 nan 8.310 nan 0.000 0.604 118 S N 1.355 117.061 115.700 0.011 0.000 2.642 118 S HA 0.714 5.184 4.470 -0.000 0.000 0.309 118 S C 0.680 175.283 174.600 0.006 0.000 1.125 118 S CA -0.270 57.935 58.200 0.008 0.000 1.055 118 S CB -0.414 62.790 63.200 0.008 0.000 1.157 118 S HN 1.312 nan 8.310 nan 0.000 0.513 119 A N 0.000 122.822 122.820 0.004 0.000 2.254 119 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 119 A CA 0.000 52.038 52.037 0.001 0.000 0.836 119 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486