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 2i2u_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N 1.925 116.479 114.554 0.000 0.000 2.905 2 T HA 0.282 4.632 4.350 -0.000 0.000 0.299 2 T C 1.608 176.308 174.700 0.000 0.000 1.024 2 T CA 0.629 62.730 62.100 0.000 0.000 1.151 2 T CB 1.181 70.049 68.868 0.000 0.000 0.987 2 T HN 0.500 nan 8.240 nan 0.000 0.535 3 V N 3.634 123.548 119.914 0.000 0.000 2.282 3 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 3 V C 2.492 178.586 176.094 0.001 0.000 1.057 3 V CA 1.666 63.967 62.300 0.000 0.000 1.032 3 V CB -0.540 31.283 31.823 0.000 0.000 0.645 3 V HN 0.828 nan 8.190 nan 0.000 0.447 4 N N 0.108 118.808 118.700 0.000 0.000 2.348 4 N HA -0.213 4.527 4.740 -0.000 0.000 0.185 4 N C 1.871 177.381 175.510 0.001 0.000 1.019 4 N CA 1.348 54.399 53.050 0.001 0.000 0.880 4 N CB -0.203 38.284 38.487 0.000 0.000 0.965 4 N HN 0.663 nan 8.380 nan 0.000 0.437 5 Q N 0.021 119.821 119.800 0.001 0.000 2.311 5 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 5 Q C 1.931 177.931 176.000 0.001 0.000 0.954 5 Q CA 0.562 56.366 55.803 0.001 0.000 0.885 5 Q CB 0.259 28.997 28.738 0.001 0.000 0.963 5 Q HN 0.392 nan 8.270 nan 0.000 0.471 6 L N -0.844 120.380 121.223 0.001 0.000 2.200 6 L HA -0.025 4.315 4.340 -0.000 0.000 0.200 6 L C 2.168 179.038 176.870 0.001 0.000 1.072 6 L CA 0.220 55.061 54.840 0.001 0.000 0.787 6 L CB -0.347 41.713 42.059 0.001 0.000 0.957 6 L HN -0.013 nan 8.230 nan 0.000 0.459 7 V N 0.553 120.468 119.914 0.001 0.000 2.511 7 V HA -0.315 3.805 4.120 -0.000 0.000 0.257 7 V C 2.487 178.582 176.094 0.001 0.000 1.088 7 V CA 1.870 64.171 62.300 0.001 0.000 1.098 7 V CB -0.844 30.979 31.823 0.001 0.000 0.674 7 V HN 0.423 nan 8.190 nan 0.000 0.470 8 R N -0.529 119.971 120.500 0.001 0.000 2.142 8 R HA 0.231 4.571 4.340 -0.000 0.000 0.204 8 R C 1.080 177.381 176.300 0.001 0.000 1.059 8 R CA 0.362 56.463 56.100 0.001 0.000 1.055 8 R CB 0.077 30.378 30.300 0.001 0.000 0.976 8 R HN 0.256 nan 8.270 nan 0.000 0.483 9 K N 0.739 121.140 120.400 0.001 0.000 2.701 9 K HA 0.343 4.663 4.320 -0.000 0.000 0.212 9 K C -2.704 173.897 176.600 0.001 0.000 1.035 9 K CA -2.490 53.798 56.287 0.001 0.000 1.048 9 K CB 0.976 33.477 32.500 0.001 0.000 1.234 9 K HN -0.174 nan 8.250 nan 0.000 0.540 10 P HA 0.026 nan 4.420 nan 0.000 0.282 10 P C -0.633 176.667 177.300 0.001 0.000 1.273 10 P CA -0.043 63.057 63.100 0.001 0.000 0.809 10 P CB 0.480 32.181 31.700 0.001 0.000 1.246 11 R N -0.807 119.694 120.500 0.001 0.000 2.643 11 R HA 0.816 5.156 4.340 -0.000 0.000 0.272 11 R C -0.916 175.385 176.300 0.001 0.000 0.995 11 R CA -0.726 55.374 56.100 0.001 0.000 1.032 11 R CB 1.499 31.800 30.300 0.001 0.000 1.126 11 R HN 0.473 nan 8.270 nan 0.000 0.505 12 A N 1.559 124.379 122.820 0.001 0.000 2.530 12 A HA 0.351 4.671 4.320 -0.000 0.000 0.297 12 A C -0.533 177.052 177.584 0.001 0.000 1.059 12 A CA -0.877 51.160 52.037 0.001 0.000 0.782 12 A CB 1.198 20.199 19.000 0.002 0.000 1.301 12 A HN 0.758 nan 8.150 nan 0.000 0.394 13 R N 1.812 122.313 120.500 0.001 0.000 2.060 13 R HA 0.363 4.703 4.340 -0.000 0.000 0.218 13 R C 1.025 177.325 176.300 0.001 0.000 1.200 13 R CA 1.630 57.731 56.100 0.001 0.000 0.935 13 R CB -0.249 30.052 30.300 0.000 0.000 0.814 13 R HN 0.798 nan 8.270 nan 0.000 0.460 14 K N -1.335 119.066 120.400 0.002 0.000 2.410 14 K HA 0.291 4.611 4.320 -0.000 0.000 0.261 14 K C -1.164 175.438 176.600 0.003 0.000 0.847 14 K CA -0.568 55.720 56.287 0.002 0.000 0.673 14 K CB 0.290 32.791 32.500 0.002 0.000 1.377 14 K HN 0.015 nan 8.250 nan 0.000 0.330 15 V N 0.361 120.277 119.914 0.004 0.000 2.919 15 V HA 0.727 4.847 4.120 -0.000 0.000 0.316 15 V C -0.005 176.091 176.094 0.004 0.000 1.077 15 V CA -0.852 61.450 62.300 0.004 0.000 0.977 15 V CB 1.494 33.321 31.823 0.006 0.000 1.039 15 V HN 0.874 nan 8.190 nan 0.000 0.441 16 A N 2.835 125.657 122.820 0.003 0.000 2.438 16 A HA 0.401 4.721 4.320 -0.000 0.000 0.280 16 A C 0.444 178.030 177.584 0.003 0.000 1.160 16 A CA -0.232 51.806 52.037 0.002 0.000 0.821 16 A CB -0.460 18.541 19.000 0.001 0.000 1.101 16 A HN 0.858 nan 8.150 nan 0.000 0.515 17 K N 2.777 123.178 120.400 0.002 0.000 2.347 17 K HA 0.416 4.736 4.320 -0.000 0.000 0.262 17 K C -0.244 176.355 176.600 -0.003 0.000 1.052 17 K CA -0.237 56.052 56.287 0.003 0.000 0.946 17 K CB 1.167 33.670 32.500 0.004 0.000 1.220 17 K HN 0.335 nan 8.250 nan 0.000 0.450 18 S N 2.285 117.984 115.700 -0.001 0.000 2.531 18 S HA -0.006 4.464 4.470 -0.000 0.000 0.279 18 S C 0.785 175.374 174.600 -0.019 0.000 1.305 18 S CA -0.541 57.653 58.200 -0.009 0.000 1.058 18 S CB 0.093 63.291 63.200 -0.004 0.000 0.899 18 S HN 0.785 nan 8.310 nan 0.000 0.493 19 N N 2.638 121.313 118.700 -0.041 0.000 2.512 19 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 19 N C 0.237 175.669 175.510 -0.130 0.000 1.073 19 N CA 0.570 53.576 53.050 -0.073 0.000 0.911 19 N CB -0.160 38.277 38.487 -0.083 0.000 0.964 19 N HN 0.364 nan 8.380 nan 0.000 0.447 20 V N -2.572 117.283 119.914 -0.099 0.000 2.225 20 V HA 0.445 4.565 4.120 -0.000 0.000 0.264 20 V C -2.376 173.765 176.094 0.078 0.000 1.067 20 V CA -1.807 60.422 62.300 -0.119 0.000 0.903 20 V CB 0.638 32.416 31.823 -0.076 0.000 1.136 20 V HN 0.002 nan 8.190 nan 0.000 0.456 21 P HA 0.159 nan 4.420 nan 0.000 0.261 21 P C 1.134 178.434 177.300 0.000 0.000 1.650 21 P CA 0.445 63.599 63.100 0.091 0.000 0.846 21 P CB 0.463 32.251 31.700 0.146 0.000 1.758 22 A N 0.302 123.183 122.820 0.101 0.000 2.259 22 A HA 0.022 4.342 4.320 -0.000 0.000 0.212 22 A C 0.928 178.281 177.584 -0.385 0.000 1.178 22 A CA 0.247 52.199 52.037 -0.141 0.000 0.734 22 A CB -1.046 17.959 19.000 0.007 0.000 0.774 22 A HN 0.422 nan 8.150 nan 0.000 0.481 23 L N -3.360 117.645 121.223 -0.363 0.000 0.587 23 L HA -0.275 4.065 4.340 -0.000 0.000 0.356 23 L C 0.699 177.457 176.870 -0.185 0.000 0.981 23 L CA 1.247 55.873 54.840 -0.355 0.000 1.223 23 L CB -0.709 40.964 42.059 -0.643 0.000 0.020 23 L HN 0.585 nan 8.230 nan 0.000 0.091 24 E N 0.572 120.700 120.200 -0.121 0.000 3.562 24 E HA -0.341 4.009 4.350 -0.000 0.000 0.298 24 E C 0.724 177.295 176.600 -0.048 0.000 0.830 24 E CA 2.047 58.406 56.400 -0.068 0.000 1.013 24 E CB -1.248 28.412 29.700 -0.067 0.000 1.510 24 E HN 2.212 nan 8.360 nan 0.000 0.463 25 A N -0.652 122.136 122.820 -0.052 0.000 2.046 25 A HA -0.246 4.074 4.320 -0.000 0.000 0.265 25 A C 0.437 178.010 177.584 -0.018 0.000 1.343 25 A CA 1.445 53.466 52.037 -0.028 0.000 0.749 25 A CB -2.369 16.620 19.000 -0.018 0.000 1.171 25 A HN 0.714 nan 8.150 nan 0.000 0.316 26 C N -0.234 119.056 119.300 -0.017 0.000 2.994 26 C HA 0.841 5.301 4.460 -0.000 0.000 0.304 26 C C -0.181 174.811 174.990 0.004 0.000 1.273 26 C CA -0.765 58.248 59.018 -0.009 0.000 1.537 26 C CB 1.202 28.933 27.740 -0.016 0.000 2.001 26 C HN 0.602 nan 8.230 nan 0.000 0.471 27 P HA -0.094 nan 4.420 nan 0.000 0.218 27 P C -0.234 177.082 177.300 0.027 0.000 1.148 27 P CA 1.792 64.904 63.100 0.020 0.000 0.822 27 P CB 0.244 31.953 31.700 0.016 0.000 0.784 28 Q N -1.621 118.187 119.800 0.014 0.000 2.438 28 Q HA 0.590 4.930 4.340 -0.000 0.000 0.272 28 Q C -1.428 174.567 176.000 -0.008 0.000 0.994 28 Q CA -0.874 54.937 55.803 0.013 0.000 0.887 28 Q CB 1.725 30.473 28.738 0.018 0.000 1.432 28 Q HN -0.264 nan 8.270 nan 0.000 0.392 29 K N 0.875 121.262 120.400 -0.022 0.000 2.378 29 K HA 0.436 4.756 4.320 -0.000 0.000 0.252 29 K C -1.160 175.420 176.600 -0.033 0.000 0.931 29 K CA -0.606 55.657 56.287 -0.040 0.000 0.794 29 K CB 2.141 34.594 32.500 -0.078 0.000 1.181 29 K HN 0.602 nan 8.250 nan 0.000 0.425 30 R N 1.787 122.272 120.500 -0.024 0.000 2.248 30 R HA 0.457 4.797 4.340 -0.000 0.000 0.328 30 R C -0.470 175.819 176.300 -0.018 0.000 1.067 30 R CA -0.036 56.054 56.100 -0.016 0.000 0.924 30 R CB 0.338 30.633 30.300 -0.010 0.000 1.013 30 R HN 0.765 nan 8.270 nan 0.000 0.454 31 G N 2.188 110.978 108.800 -0.017 0.000 2.481 31 G HA2 0.419 4.379 3.960 -0.000 0.000 0.315 31 G HA3 0.419 4.379 3.960 -0.000 0.000 0.315 31 G C 0.164 175.063 174.900 -0.002 0.000 1.231 31 G CA -0.731 44.360 45.100 -0.015 0.000 0.968 31 G HN 0.432 nan 8.290 nan 0.000 0.482 32 V N -0.268 119.650 119.914 0.007 0.000 2.326 32 V HA 0.385 4.505 4.120 -0.000 0.000 0.164 32 V C 0.774 176.880 176.094 0.020 0.000 0.987 32 V CA 0.179 62.493 62.300 0.023 0.000 1.308 32 V CB -0.188 31.659 31.823 0.040 0.000 0.794 32 V HN 0.830 nan 8.190 nan 0.000 0.448 33 C N -2.008 117.304 119.300 0.020 0.000 3.175 33 C HA 0.407 4.867 4.460 -0.000 0.000 0.399 33 C C 0.898 175.864 174.990 -0.039 0.000 1.053 33 C CA 0.168 59.179 59.018 -0.013 0.000 1.102 33 C CB 0.777 28.512 27.740 -0.008 0.000 1.488 33 C HN 0.802 nan 8.230 nan 0.000 0.580 34 T N 1.480 115.982 114.554 -0.086 0.000 3.205 34 T HA 0.363 4.713 4.350 -0.000 0.000 0.238 34 T C 0.102 174.680 174.700 -0.204 0.000 0.974 34 T CA 0.256 62.285 62.100 -0.118 0.000 1.246 34 T CB 0.097 68.905 68.868 -0.100 0.000 1.007 34 T HN 0.591 nan 8.240 nan 0.000 0.414 35 R N 1.744 122.056 120.500 -0.313 0.000 2.522 35 R HA 0.364 4.704 4.340 -0.000 0.000 0.273 35 R C -1.509 174.418 176.300 -0.623 0.000 1.133 35 R CA -0.320 55.456 56.100 -0.541 0.000 0.969 35 R CB 2.015 31.768 30.300 -0.912 0.000 1.235 35 R HN 0.234 nan 8.270 nan 0.000 0.433 36 V N 1.742 121.437 119.914 -0.365 0.000 2.338 36 V HA 0.453 4.573 4.120 -0.000 0.000 0.255 36 V C -0.116 175.947 176.094 -0.050 0.000 1.082 36 V CA -0.319 61.866 62.300 -0.192 0.000 0.951 36 V CB -0.609 31.209 31.823 -0.009 0.000 1.102 36 V HN 0.559 nan 8.190 nan 0.000 0.489 37 Y N 2.684 122.968 120.300 -0.026 0.000 2.679 37 Y HA 0.794 5.344 4.550 -0.000 0.000 0.331 37 Y C 0.942 176.831 175.900 -0.018 0.000 1.183 37 Y CA -0.871 57.221 58.100 -0.014 0.000 1.290 37 Y CB 2.363 40.821 38.460 -0.003 0.000 1.489 37 Y HN 0.613 nan 8.280 nan 0.000 0.583 38 T N -1.529 113.139 114.554 0.190 0.000 3.187 38 T HA 0.249 4.599 4.350 -0.000 0.000 0.328 38 T C -0.736 174.009 174.700 0.075 0.000 0.951 38 T CA -0.809 61.354 62.100 0.105 0.000 1.049 38 T CB 0.906 69.817 68.868 0.072 0.000 1.015 38 T HN 0.635 nan 8.240 nan 0.000 0.461 39 T N 1.646 116.249 114.554 0.080 0.000 2.862 39 T HA 0.715 5.065 4.350 -0.000 0.000 0.276 39 T C 0.211 174.930 174.700 0.032 0.000 0.974 39 T CA -0.144 61.985 62.100 0.049 0.000 0.966 39 T CB 1.259 70.159 68.868 0.053 0.000 1.072 39 T HN 1.015 nan 8.240 nan 0.000 0.538 40 T N 1.951 116.514 114.554 0.014 0.000 2.779 40 T HA 0.667 5.017 4.350 -0.000 0.000 0.280 40 T C -2.560 172.136 174.700 -0.007 0.000 0.987 40 T CA -1.571 60.531 62.100 0.004 0.000 0.966 40 T CB 1.263 70.131 68.868 0.000 0.000 0.933 40 T HN 0.563 nan 8.240 nan 0.000 0.442 41 P HA 0.350 nan 4.420 nan 0.000 0.276 41 P C -0.219 177.067 177.300 -0.024 0.000 1.252 41 P CA -0.679 62.403 63.100 -0.031 0.000 0.802 41 P CB 1.300 32.969 31.700 -0.052 0.000 1.035 42 K N 0.566 120.951 120.400 -0.026 0.000 2.863 42 K HA 0.220 4.540 4.320 -0.000 0.000 0.304 42 K C 0.197 176.784 176.600 -0.021 0.000 1.015 42 K CA -0.509 55.766 56.287 -0.021 0.000 1.093 42 K CB -0.017 32.471 32.500 -0.020 0.000 1.345 42 K HN 0.353 nan 8.250 nan 0.000 0.500 43 K N -0.595 119.794 120.400 -0.018 0.000 0.920 43 K HA -0.137 4.183 4.320 -0.000 0.000 0.792 43 K C -2.228 174.363 176.600 -0.014 0.000 1.965 43 K CA 0.603 56.880 56.287 -0.017 0.000 1.409 43 K CB -1.521 30.967 32.500 -0.021 0.000 2.594 43 K HN 0.560 nan 8.250 nan 0.000 0.329 44 P HA -0.136 nan 4.420 nan 0.000 0.240 44 P C -0.070 177.225 177.300 -0.009 0.000 1.186 44 P CA 0.933 64.028 63.100 -0.009 0.000 0.755 44 P CB -0.033 31.663 31.700 -0.007 0.000 0.870 45 N N 0.346 119.038 118.700 -0.013 0.000 2.513 45 N HA 0.284 5.024 4.740 -0.000 0.000 0.274 45 N C -0.359 175.145 175.510 -0.011 0.000 1.189 45 N CA 0.111 53.153 53.050 -0.013 0.000 0.975 45 N CB 0.836 39.310 38.487 -0.022 0.000 1.157 45 N HN -0.082 nan 8.380 nan 0.000 0.465 46 S N 0.301 115.997 115.700 -0.007 0.000 2.599 46 S HA 0.622 5.092 4.470 -0.000 0.000 0.269 46 S C -1.137 173.465 174.600 0.003 0.000 1.135 46 S CA -0.801 57.397 58.200 -0.003 0.000 1.027 46 S CB 1.516 64.715 63.200 -0.001 0.000 1.129 46 S HN 0.822 nan 8.310 nan 0.000 0.458 47 A N 2.042 124.866 122.820 0.006 0.000 2.564 47 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 47 A C -1.475 176.125 177.584 0.026 0.000 1.102 47 A CA -0.844 51.203 52.037 0.018 0.000 0.660 47 A CB 0.583 19.597 19.000 0.023 0.000 1.283 47 A HN 0.677 nan 8.150 nan 0.000 0.430 48 L N 1.080 122.326 121.223 0.039 0.000 2.796 48 L HA 0.295 4.635 4.340 -0.000 0.000 0.235 48 L C 0.771 177.687 176.870 0.077 0.000 1.344 48 L CA -0.371 54.497 54.840 0.047 0.000 1.245 48 L CB -0.694 41.389 42.059 0.040 0.000 1.556 48 L HN 0.653 nan 8.230 nan 0.000 0.423 49 R N 1.609 122.164 120.500 0.092 0.000 2.526 49 R HA -0.092 4.248 4.340 -0.000 0.000 0.319 49 R C -0.115 176.305 176.300 0.200 0.000 0.888 49 R CA 0.435 56.644 56.100 0.181 0.000 1.127 49 R CB 0.052 30.406 30.300 0.090 0.000 0.888 49 R HN 0.093 nan 8.270 nan 0.000 0.410 50 K N 3.060 123.582 120.400 0.204 0.000 2.292 50 K HA 0.222 4.542 4.320 -0.000 0.000 0.290 50 K C -0.721 175.863 176.600 -0.026 0.000 1.083 50 K CA -0.158 56.129 56.287 0.001 0.000 0.918 50 K CB 1.032 33.428 32.500 -0.173 0.000 1.089 50 K HN 0.240 nan 8.250 nan 0.000 0.473 51 V N 1.605 121.536 119.914 0.028 0.000 3.158 51 V HA 0.629 4.749 4.120 -0.000 0.000 0.315 51 V C -0.587 175.474 176.094 -0.055 0.000 1.148 51 V CA -0.981 61.344 62.300 0.042 0.000 1.042 51 V CB 1.950 33.854 31.823 0.134 0.000 1.101 51 V HN 0.955 nan 8.190 nan 0.000 0.448 52 C N 0.730 120.002 119.300 -0.046 0.000 3.113 52 C HA 0.628 5.088 4.460 -0.000 0.000 0.376 52 C C -0.452 174.502 174.990 -0.060 0.000 1.077 52 C CA -1.030 57.928 59.018 -0.101 0.000 1.253 52 C CB 1.015 28.682 27.740 -0.121 0.000 1.637 52 C HN 0.949 nan 8.230 nan 0.000 0.535 53 R N 1.777 122.221 120.500 -0.094 0.000 2.783 53 R HA 0.803 5.143 4.340 -0.000 0.000 0.276 53 R C 0.109 176.382 176.300 -0.045 0.000 1.223 53 R CA 0.040 56.109 56.100 -0.052 0.000 1.173 53 R CB 0.700 30.961 30.300 -0.065 0.000 1.157 53 R HN 1.264 nan 8.270 nan 0.000 0.600 54 V N -2.637 117.259 119.914 -0.030 0.000 3.285 54 V HA 0.448 4.568 4.120 -0.000 0.000 0.293 54 V C -1.305 174.781 176.094 -0.013 0.000 1.563 54 V CA -1.239 61.047 62.300 -0.023 0.000 1.058 54 V CB 1.955 33.761 31.823 -0.027 0.000 1.142 54 V HN 0.815 nan 8.190 nan 0.000 0.470 55 R N 0.887 121.384 120.500 -0.005 0.000 2.680 55 R HA 0.654 4.994 4.340 -0.000 0.000 0.278 55 R C -1.035 175.270 176.300 0.010 0.000 1.582 55 R CA -0.577 55.529 56.100 0.010 0.000 1.177 55 R CB 0.720 31.029 30.300 0.015 0.000 1.232 55 R HN 0.820 nan 8.270 nan 0.000 0.528 56 L N 2.348 123.574 121.223 0.005 0.000 2.499 56 L HA 0.058 4.398 4.340 -0.000 0.000 0.281 56 L C 1.666 178.545 176.870 0.014 0.000 1.234 56 L CA 0.158 54.991 54.840 -0.011 0.000 0.839 56 L CB 0.570 42.599 42.059 -0.050 0.000 1.104 56 L HN 0.684 nan 8.230 nan 0.000 0.500 57 T N -2.585 111.969 114.554 0.000 0.000 3.139 57 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 57 T C 1.148 175.860 174.700 0.021 0.000 1.164 57 T CA 0.881 62.986 62.100 0.008 0.000 1.075 57 T CB -0.655 68.212 68.868 -0.002 0.000 0.904 57 T HN 0.791 nan 8.240 nan 0.000 0.540 58 N N 0.838 119.558 118.700 0.034 0.000 2.356 58 N HA 0.233 4.973 4.740 -0.000 0.000 0.178 58 N C 1.587 177.195 175.510 0.163 0.000 1.075 58 N CA 0.922 54.013 53.050 0.067 0.000 0.889 58 N CB -0.120 38.366 38.487 -0.001 0.000 0.999 58 N HN 0.553 nan 8.380 nan 0.000 0.464 59 G N -0.612 108.284 108.800 0.160 0.000 2.352 59 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.204 59 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.204 59 G C -0.245 174.747 174.900 0.153 0.000 1.004 59 G CA -0.291 44.893 45.100 0.140 0.000 0.648 59 G HN 0.179 nan 8.290 nan 0.000 0.491 60 F N 2.005 121.932 119.950 -0.037 0.000 2.545 60 F HA 0.507 5.034 4.527 0.000 0.000 0.348 60 F C 1.061 176.827 175.800 -0.058 0.000 1.163 60 F CA 0.331 58.304 58.000 -0.046 0.000 1.331 60 F CB 0.530 39.490 39.000 -0.067 0.000 1.138 60 F HN 0.108 nan 8.300 nan 0.000 0.602 61 E N 1.493 121.739 120.200 0.078 0.000 2.502 61 E HA 0.472 4.822 4.350 -0.000 0.000 0.261 61 E C -1.381 175.239 176.600 0.033 0.000 0.974 61 E CA -0.443 55.974 56.400 0.029 0.000 0.795 61 E CB 1.612 31.311 29.700 -0.002 0.000 1.385 61 E HN 0.374 nan 8.360 nan 0.000 0.400 62 V N -0.944 118.987 119.914 0.029 0.000 3.158 62 V HA 0.654 4.774 4.120 -0.000 0.000 0.311 62 V C 0.500 176.627 176.094 0.056 0.000 1.181 62 V CA -1.022 61.318 62.300 0.067 0.000 1.054 62 V CB 1.416 33.328 31.823 0.148 0.000 1.085 62 V HN 0.555 nan 8.190 nan 0.000 0.446 63 T N -0.825 113.791 114.554 0.102 0.000 2.754 63 T HA 0.651 5.001 4.350 -0.000 0.000 0.286 63 T C 0.154 174.937 174.700 0.138 0.000 0.997 63 T CA -0.117 62.038 62.100 0.092 0.000 0.982 63 T CB 1.281 70.207 68.868 0.096 0.000 1.027 63 T HN 1.461 nan 8.240 nan 0.000 0.529 64 S N -0.291 115.483 115.700 0.123 0.000 2.582 64 S HA 0.326 4.796 4.470 -0.000 0.000 0.287 64 S C -1.544 173.165 174.600 0.182 0.000 1.146 64 S CA -0.925 57.379 58.200 0.172 0.000 0.941 64 S CB 0.575 63.854 63.200 0.131 0.000 1.115 64 S HN 0.770 nan 8.310 nan 0.000 0.458 65 Y N 5.579 125.961 120.300 0.137 0.000 2.326 65 Y HA 0.593 5.143 4.550 -0.000 0.000 0.333 65 Y C -0.113 175.866 175.900 0.132 0.000 1.240 65 Y CA -0.292 57.890 58.100 0.136 0.000 1.365 65 Y CB 0.555 39.126 38.460 0.185 0.000 1.289 65 Y HN 0.521 nan 8.280 nan 0.000 0.548 66 I N 5.866 125.907 120.570 -0.881 0.000 2.464 66 I HA 0.295 4.465 4.170 -0.000 0.000 0.277 66 I C 0.469 175.988 176.117 -0.996 0.000 1.040 66 I CA -0.483 60.398 61.300 -0.698 0.000 1.153 66 I CB 0.142 37.860 38.000 -0.470 0.000 1.274 66 I HN 0.767 nan 8.210 nan 0.000 0.469 67 G N 3.190 111.538 108.800 -0.753 0.000 2.467 67 G HA2 0.625 4.585 3.960 -0.000 0.000 0.257 67 G HA3 0.625 4.585 3.960 -0.000 0.000 0.257 67 G C 0.238 174.776 174.900 -0.602 0.000 1.227 67 G CA 0.254 45.044 45.100 -0.517 0.000 0.835 67 G HN 1.065 nan 8.290 nan 0.000 0.556 68 G N 0.440 108.864 108.800 -0.627 0.000 2.353 68 G HA2 0.115 4.075 3.960 -0.000 0.000 0.424 68 G HA3 0.115 4.075 3.960 -0.000 0.000 0.424 68 G C -0.833 173.896 174.900 -0.285 0.000 1.320 68 G CA -0.941 43.719 45.100 -0.733 0.000 0.995 68 G HN 0.713 nan 8.290 nan 0.000 0.580 69 E N 0.418 120.530 120.200 -0.147 0.000 2.089 69 E HA 0.485 4.835 4.350 -0.000 0.000 0.284 69 E C 0.626 177.210 176.600 -0.028 0.000 1.023 69 E CA 0.271 56.650 56.400 -0.036 0.000 0.819 69 E CB 1.154 30.870 29.700 0.027 0.000 1.076 69 E HN 2.012 nan 8.360 nan 0.000 0.396 70 G N 3.416 112.208 108.800 -0.013 0.000 3.295 70 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.627 70 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.627 70 G C -0.713 174.197 174.900 0.016 0.000 0.847 70 G CA -0.323 44.781 45.100 0.007 0.000 0.907 70 G HN 0.686 nan 8.290 nan 0.000 0.502 71 H N 2.858 121.887 119.070 -0.068 0.000 2.569 71 H HA 0.638 5.194 4.556 -0.000 0.000 0.357 71 H C 0.219 175.517 175.328 -0.050 0.000 1.153 71 H CA -0.358 55.644 56.048 -0.078 0.000 1.193 71 H CB 1.653 31.349 29.762 -0.109 0.000 1.602 71 H HN 0.773 nan 8.280 nan 0.000 0.523 72 N N 5.301 123.500 118.700 -0.836 0.000 2.732 72 N HA 0.271 5.011 4.740 -0.000 0.000 0.247 72 N C -1.659 173.509 175.510 -0.571 0.000 1.305 72 N CA -0.479 52.258 53.050 -0.521 0.000 0.762 72 N CB 1.200 39.554 38.487 -0.223 0.000 1.361 72 N HN 0.258 nan 8.380 nan 0.000 0.545 73 L N 1.227 122.126 121.223 -0.541 0.000 2.438 73 L HA 0.342 4.682 4.340 -0.000 0.000 0.270 73 L C 0.120 176.992 176.870 0.003 0.000 0.972 73 L CA -0.701 54.033 54.840 -0.177 0.000 0.831 73 L CB 2.306 44.351 42.059 -0.024 0.000 1.273 73 L HN 0.317 nan 8.230 nan 0.000 0.405 74 Q N 1.341 121.130 119.800 -0.018 0.000 2.696 74 Q HA -0.039 4.301 4.340 -0.000 0.000 0.305 74 Q C 0.811 176.789 176.000 -0.038 0.000 1.153 74 Q CA 0.613 56.405 55.803 -0.018 0.000 0.862 74 Q CB 0.328 29.055 28.738 -0.019 0.000 3.939 74 Q HN 0.670 nan 8.270 nan 0.000 0.458 75 E N -2.038 118.101 120.200 -0.101 0.000 2.485 75 E HA 0.066 4.416 4.350 -0.000 0.000 0.213 75 E C 0.771 177.281 176.600 -0.149 0.000 0.923 75 E CA 0.636 56.937 56.400 -0.166 0.000 1.054 75 E CB 0.164 29.708 29.700 -0.259 0.000 1.077 75 E HN 0.406 nan 8.360 nan 0.000 0.509 76 H N 0.839 119.900 119.070 -0.016 0.000 2.586 76 H HA 0.286 4.842 4.556 -0.000 0.000 0.273 76 H C -0.004 175.316 175.328 -0.014 0.000 0.997 76 H CA 0.394 56.433 56.048 -0.015 0.000 1.177 76 H CB 0.330 30.085 29.762 -0.012 0.000 1.471 76 H HN 0.155 nan 8.280 nan 0.000 0.538 77 S N 1.494 117.246 115.700 0.088 0.000 2.560 77 S HA 0.101 4.571 4.470 -0.000 0.000 0.323 77 S C 0.519 175.141 174.600 0.036 0.000 1.191 77 S CA -0.453 57.774 58.200 0.045 0.000 1.231 77 S CB -0.147 63.062 63.200 0.016 0.000 1.224 77 S HN -0.044 nan 8.310 nan 0.000 0.545 78 V N 6.165 126.098 119.914 0.032 0.000 2.450 78 V HA 0.135 4.255 4.120 -0.000 0.000 0.281 78 V C 0.662 176.764 176.094 0.012 0.000 1.019 78 V CA -0.052 62.260 62.300 0.020 0.000 1.062 78 V CB -1.010 30.821 31.823 0.012 0.000 0.979 78 V HN 0.858 nan 8.190 nan 0.000 0.477 79 I N 3.214 123.791 120.570 0.012 0.000 3.023 79 I HA 0.704 4.874 4.170 -0.000 0.000 0.312 79 I C -0.740 175.380 176.117 0.006 0.000 1.056 79 I CA -1.270 60.036 61.300 0.010 0.000 1.033 79 I CB 1.895 39.905 38.000 0.017 0.000 1.233 79 I HN 0.344 nan 8.210 nan 0.000 0.462 80 L N 3.601 124.829 121.223 0.008 0.000 2.295 80 L HA 0.510 4.850 4.340 -0.000 0.000 0.285 80 L C -0.563 176.317 176.870 0.016 0.000 1.035 80 L CA -0.438 54.406 54.840 0.008 0.000 0.806 80 L CB 1.221 43.286 42.059 0.009 0.000 1.214 80 L HN 0.418 nan 8.230 nan 0.000 0.426 81 I N 5.509 126.084 120.570 0.009 0.000 2.342 81 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 81 I C 0.968 177.117 176.117 0.052 0.000 1.010 81 I CA 0.022 61.338 61.300 0.025 0.000 1.308 81 I CB 1.299 39.277 38.000 -0.038 0.000 1.400 81 I HN 0.811 nan 8.210 nan 0.000 0.488 82 R N 4.913 125.475 120.500 0.102 0.000 2.009 82 R HA 0.319 4.659 4.340 -0.000 0.000 0.213 82 R C 0.367 176.754 176.300 0.144 0.000 1.297 82 R CA 0.944 57.109 56.100 0.109 0.000 1.008 82 R CB 0.185 30.556 30.300 0.119 0.000 0.852 82 R HN 0.787 nan 8.270 nan 0.000 0.475 83 G N -0.924 107.995 108.800 0.199 0.000 2.409 83 G HA2 0.260 4.220 3.960 -0.000 0.000 0.231 83 G HA3 0.260 4.220 3.960 -0.000 0.000 0.231 83 G C -0.611 174.358 174.900 0.115 0.000 3.185 83 G CA -0.432 44.787 45.100 0.198 0.000 0.941 83 G HN 0.662 nan 8.290 nan 0.000 0.556 84 G N 1.576 110.428 108.800 0.087 0.000 3.743 84 G HA2 0.642 4.602 3.960 -0.000 0.000 0.289 84 G HA3 0.642 4.602 3.960 -0.000 0.000 0.289 84 G C 0.269 175.033 174.900 -0.227 0.000 2.097 84 G CA -0.298 44.804 45.100 0.003 0.000 0.624 84 G HN 1.030 nan 8.290 nan 0.000 0.402 85 R N -0.417 119.931 120.500 -0.253 0.000 2.715 85 R HA 0.219 4.559 4.340 -0.000 0.000 0.266 85 R C -0.351 175.758 176.300 -0.319 0.000 0.981 85 R CA -0.125 55.792 56.100 -0.303 0.000 1.105 85 R CB 0.149 30.291 30.300 -0.264 0.000 0.953 85 R HN 0.087 nan 8.270 nan 0.000 0.432 86 V N 2.056 121.790 119.914 -0.301 0.000 2.398 86 V HA 0.184 4.304 4.120 -0.000 0.000 0.286 86 V C 0.503 176.492 176.094 -0.175 0.000 1.026 86 V CA -0.809 61.333 62.300 -0.262 0.000 0.868 86 V CB 1.543 33.172 31.823 -0.323 0.000 0.982 86 V HN 0.762 nan 8.190 nan 0.000 0.443 87 K N 3.681 124.001 120.400 -0.133 0.000 2.243 87 K HA 0.129 4.449 4.320 -0.000 0.000 0.232 87 K C -0.398 176.143 176.600 -0.098 0.000 1.237 87 K CA 0.522 56.751 56.287 -0.097 0.000 1.161 87 K CB -0.176 32.283 32.500 -0.068 0.000 1.505 87 K HN 0.877 nan 8.250 nan 0.000 0.271 88 D N 0.327 120.661 120.400 -0.110 0.000 1.490 88 D HA 0.040 4.680 4.640 -0.000 0.000 0.826 88 D C -1.036 175.208 176.300 -0.093 0.000 0.451 88 D CA -0.157 53.782 54.000 -0.101 0.000 1.354 88 D CB 0.140 40.863 40.800 -0.128 0.000 1.048 88 D HN 0.205 nan 8.370 nan 0.000 0.389 89 L N 3.204 124.362 121.223 -0.109 0.000 2.272 89 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 89 L C -2.005 174.835 176.870 -0.049 0.000 1.032 89 L CA -1.543 53.254 54.840 -0.072 0.000 0.810 89 L CB 0.596 42.612 42.059 -0.072 0.000 1.205 89 L HN 0.022 nan 8.230 nan 0.000 0.422 90 P HA 0.183 nan 4.420 nan 0.000 0.231 90 P C 0.684 177.982 177.300 -0.003 0.000 1.756 90 P CA 0.323 63.412 63.100 -0.019 0.000 0.990 90 P CB 0.299 31.991 31.700 -0.013 0.000 1.973 91 G N -0.356 108.441 108.800 -0.004 0.000 4.511 91 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.220 91 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.220 91 G C -0.433 174.488 174.900 0.036 0.000 0.733 91 G CA -0.287 44.826 45.100 0.023 0.000 0.897 91 G HN 0.236 nan 8.290 nan 0.000 0.691 92 V N 2.155 122.069 119.914 0.000 0.000 2.334 92 V HA 0.408 4.528 4.120 -0.000 0.000 0.267 92 V C 0.919 176.959 176.094 -0.090 0.000 1.040 92 V CA -0.229 62.072 62.300 0.000 0.000 0.866 92 V CB 0.895 32.702 31.823 -0.028 0.000 1.019 92 V HN 0.354 nan 8.190 nan 0.000 0.468 93 R N 3.056 123.489 120.500 -0.113 0.000 2.437 93 R HA 0.402 4.742 4.340 -0.000 0.000 0.257 93 R C -0.566 175.226 176.300 -0.848 0.000 0.927 93 R CA 0.013 55.825 56.100 -0.480 0.000 1.078 93 R CB 0.069 30.001 30.300 -0.615 0.000 1.161 93 R HN 0.624 nan 8.270 nan 0.000 0.529 94 Y N -1.634 118.640 120.300 -0.044 0.000 2.829 94 Y HA 0.530 5.080 4.550 -0.000 0.000 0.322 94 Y C -0.323 175.578 175.900 0.002 0.000 1.357 94 Y CA -1.354 56.737 58.100 -0.015 0.000 1.081 94 Y CB 1.342 39.820 38.460 0.029 0.000 1.339 94 Y HN -0.162 nan 8.280 nan 0.000 0.469 95 H N -0.942 118.272 119.070 0.240 0.000 2.996 95 H HA 0.528 5.084 4.556 -0.000 0.000 0.368 95 H C -1.337 174.055 175.328 0.107 0.000 1.185 95 H CA -1.058 55.084 56.048 0.158 0.000 1.160 95 H CB 2.170 32.013 29.762 0.135 0.000 1.820 95 H HN 0.671 nan 8.280 nan 0.000 0.547 96 T N 0.447 115.112 114.554 0.184 0.000 2.767 96 T HA 0.406 4.756 4.350 -0.000 0.000 0.284 96 T C 0.535 175.241 174.700 0.011 0.000 0.973 96 T CA -0.952 61.190 62.100 0.070 0.000 0.996 96 T CB 0.886 69.775 68.868 0.035 0.000 0.927 96 T HN 0.413 nan 8.240 nan 0.000 0.456 97 V N 1.691 121.618 119.914 0.022 0.000 3.287 97 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 97 V C 1.051 177.143 176.094 -0.003 0.000 1.103 97 V CA -0.426 61.880 62.300 0.010 0.000 1.159 97 V CB 0.374 32.210 31.823 0.022 0.000 1.036 97 V HN 0.906 nan 8.190 nan 0.000 0.487 98 R N 1.234 121.736 120.500 0.004 0.000 2.476 98 R HA 0.374 4.714 4.340 -0.000 0.000 0.276 98 R C 1.363 177.671 176.300 0.013 0.000 0.941 98 R CA 0.903 57.005 56.100 0.003 0.000 1.088 98 R CB 0.309 30.616 30.300 0.012 0.000 1.216 98 R HN 1.017 nan 8.270 nan 0.000 0.533 99 G N 0.035 108.845 108.800 0.017 0.000 2.620 99 G HA2 0.299 4.259 3.960 -0.000 0.000 0.200 99 G HA3 0.299 4.259 3.960 -0.000 0.000 0.200 99 G C 0.456 175.361 174.900 0.007 0.000 1.710 99 G CA 0.298 45.407 45.100 0.014 0.000 0.919 99 G HN 0.370 nan 8.290 nan 0.000 0.455 100 A N -0.852 121.972 122.820 0.007 0.000 2.325 100 A HA 0.453 4.773 4.320 -0.000 0.000 0.283 100 A C 0.979 178.563 177.584 0.001 0.000 1.211 100 A CA 0.487 52.526 52.037 0.003 0.000 0.850 100 A CB -0.656 18.346 19.000 0.004 0.000 1.122 100 A HN 1.174 nan 8.150 nan 0.000 0.515 101 L N -3.001 118.222 121.223 -0.000 0.000 5.860 101 L HA -0.256 4.084 4.340 -0.000 0.000 0.263 101 L C 0.330 177.198 176.870 -0.004 0.000 1.188 101 L CA 0.839 55.678 54.840 -0.001 0.000 1.395 101 L CB -0.609 41.451 42.059 0.001 0.000 2.166 101 L HN 0.849 nan 8.230 nan 0.000 0.889 102 D N -0.100 120.298 120.400 -0.004 0.000 2.370 102 D HA 0.038 4.678 4.640 -0.000 0.000 0.256 102 D C 0.365 176.656 176.300 -0.016 0.000 1.197 102 D CA 0.546 54.541 54.000 -0.010 0.000 0.922 102 D CB -0.671 40.126 40.800 -0.005 0.000 0.911 102 D HN 0.338 nan 8.370 nan 0.000 0.517 103 C N 2.664 121.958 119.300 -0.010 0.000 2.428 103 C HA 0.176 4.636 4.460 -0.000 0.000 0.362 103 C C 1.293 176.270 174.990 -0.021 0.000 1.114 103 C CA -1.269 57.743 59.018 -0.011 0.000 1.473 103 C CB -1.876 25.863 27.740 -0.002 0.000 2.003 103 C HN 0.229 nan 8.230 nan 0.000 0.526 104 S N 2.455 118.129 115.700 -0.044 0.000 2.552 104 S HA 0.377 4.847 4.470 -0.000 0.000 0.289 104 S C 0.488 175.068 174.600 -0.034 0.000 1.304 104 S CA -0.058 58.110 58.200 -0.054 0.000 1.063 104 S CB 0.631 63.770 63.200 -0.102 0.000 0.848 104 S HN 0.926 nan 8.310 nan 0.000 0.499 105 G N 1.287 110.076 108.800 -0.017 0.000 2.448 105 G HA2 0.480 4.440 3.960 -0.000 0.000 0.285 105 G HA3 0.480 4.440 3.960 -0.000 0.000 0.285 105 G C -0.438 174.469 174.900 0.011 0.000 1.176 105 G CA -0.910 44.194 45.100 0.007 0.000 0.852 105 G HN 0.832 nan 8.290 nan 0.000 0.530 106 V N 3.736 123.678 119.914 0.047 0.000 2.479 106 V HA 0.121 4.241 4.120 -0.000 0.000 0.281 106 V C 0.806 176.937 176.094 0.061 0.000 1.031 106 V CA -0.409 61.925 62.300 0.057 0.000 1.038 106 V CB 0.433 32.343 31.823 0.144 0.000 0.981 106 V HN 0.868 nan 8.190 nan 0.000 0.478 107 K N 3.890 124.310 120.400 0.034 0.000 2.179 107 K HA 0.224 4.544 4.320 -0.000 0.000 0.238 107 K C 0.324 176.947 176.600 0.038 0.000 1.033 107 K CA -0.373 55.931 56.287 0.028 0.000 0.926 107 K CB 0.366 32.873 32.500 0.012 0.000 1.151 107 K HN 0.684 nan 8.250 nan 0.000 0.492 108 D N -1.072 119.345 120.400 0.028 0.000 3.067 108 D HA -0.215 4.425 4.640 -0.000 0.000 0.216 108 D C 0.292 176.613 176.300 0.036 0.000 1.162 108 D CA 1.182 55.198 54.000 0.028 0.000 0.960 108 D CB -0.296 40.521 40.800 0.028 0.000 1.129 108 D HN 0.626 nan 8.370 nan 0.000 0.408 109 R N 0.700 121.227 120.500 0.045 0.000 2.583 109 R HA 0.347 4.687 4.340 -0.000 0.000 0.268 109 R C 1.157 177.464 176.300 0.012 0.000 1.101 109 R CA 0.219 56.344 56.100 0.042 0.000 1.180 109 R CB 0.884 31.222 30.300 0.064 0.000 1.128 109 R HN -0.032 nan 8.270 nan 0.000 0.568 110 K N -0.518 119.877 120.400 -0.009 0.000 2.532 110 K HA 0.003 4.323 4.320 -0.000 0.000 0.169 110 K C 0.584 177.163 176.600 -0.035 0.000 1.870 110 K CA -0.068 56.209 56.287 -0.017 0.000 1.217 110 K CB 0.116 32.611 32.500 -0.007 0.000 1.863 110 K HN 0.427 nan 8.250 nan 0.000 0.566 111 Q N 1.097 120.866 119.800 -0.051 0.000 1.852 111 Q HA 0.234 4.574 4.340 -0.000 0.000 0.760 111 Q C -0.285 175.660 176.000 -0.090 0.000 0.968 111 Q CA 1.481 57.243 55.803 -0.069 0.000 0.775 111 Q CB -0.223 28.463 28.738 -0.086 0.000 3.102 111 Q HN 0.282 nan 8.270 nan 0.000 0.243 112 A N 0.840 123.583 122.820 -0.129 0.000 2.993 112 A HA 0.023 4.343 4.320 -0.000 0.000 0.281 112 A C 0.686 178.179 177.584 -0.152 0.000 1.847 112 A CA 0.293 52.252 52.037 -0.130 0.000 1.470 112 A CB -0.750 18.162 19.000 -0.145 0.000 1.028 112 A HN 0.578 nan 8.150 nan 0.000 0.604 113 R N 0.818 121.261 120.500 -0.095 0.000 2.154 113 R HA -0.188 4.152 4.340 -0.000 0.000 0.248 113 R C 2.469 178.733 176.300 -0.060 0.000 1.155 113 R CA 1.601 57.660 56.100 -0.069 0.000 0.979 113 R CB -0.328 29.950 30.300 -0.036 0.000 0.869 113 R HN 0.678 nan 8.270 nan 0.000 0.452 114 S N 0.681 116.345 115.700 -0.059 0.000 2.368 114 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 114 S C 0.563 175.145 174.600 -0.029 0.000 1.044 114 S CA 1.293 59.471 58.200 -0.036 0.000 1.062 114 S CB 0.015 63.194 63.200 -0.035 0.000 0.931 114 S HN 0.214 nan 8.310 nan 0.000 0.440 115 K N -0.122 120.225 120.400 -0.089 0.000 2.237 115 K HA 0.203 4.523 4.320 -0.000 0.000 0.270 115 K C -0.157 176.466 176.600 0.040 0.000 1.015 115 K CA 0.078 56.333 56.287 -0.053 0.000 0.949 115 K CB 0.166 32.532 32.500 -0.222 0.000 0.976 115 K HN 0.552 nan 8.250 nan 0.000 0.472 116 Y N -0.840 119.443 120.300 -0.027 0.000 4.729 116 Y HA -0.253 4.297 4.550 0.000 0.000 0.239 116 Y C 0.803 176.688 175.900 -0.024 0.000 1.043 116 Y CA -0.182 57.900 58.100 -0.030 0.000 2.045 116 Y CB -2.085 36.363 38.460 -0.021 0.000 1.599 116 Y HN 1.078 nan 8.280 nan 0.000 0.655 117 G N 0.957 109.834 108.800 0.127 0.000 2.220 117 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.248 117 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.248 117 G C -0.679 174.253 174.900 0.052 0.000 0.791 117 G CA 0.316 45.454 45.100 0.063 0.000 1.197 117 G HN 0.574 nan 8.290 nan 0.000 0.336 118 V N 2.588 122.523 119.914 0.035 0.000 2.808 118 V HA 0.519 4.639 4.120 -0.000 0.000 0.308 118 V C 0.477 176.575 176.094 0.006 0.000 1.099 118 V CA -1.128 61.186 62.300 0.023 0.000 0.920 118 V CB 2.058 33.896 31.823 0.025 0.000 1.014 118 V HN 0.662 nan 8.190 nan 0.000 0.425 119 K N 1.386 121.789 120.400 0.005 0.000 2.179 119 K HA 0.507 4.827 4.320 -0.000 0.000 0.238 119 K C 0.225 176.823 176.600 -0.003 0.000 1.033 119 K CA -0.901 55.386 56.287 -0.000 0.000 0.926 119 K CB 0.773 33.273 32.500 0.001 0.000 1.151 119 K HN 0.557 nan 8.250 nan 0.000 0.492 120 R N 2.580 123.078 120.500 -0.005 0.000 2.343 120 R HA 0.066 4.406 4.340 -0.000 0.000 0.326 120 R C -1.905 174.393 176.300 -0.004 0.000 1.055 120 R CA -1.114 54.982 56.100 -0.006 0.000 0.961 120 R CB 0.321 30.617 30.300 -0.006 0.000 0.978 120 R HN 0.295 nan 8.270 nan 0.000 0.443 121 P HA -0.002 nan 4.420 nan 0.000 0.238 121 P C -1.057 176.242 177.300 -0.002 0.000 1.729 121 P CA -0.168 62.931 63.100 -0.001 0.000 1.055 121 P CB -0.287 31.413 31.700 -0.000 0.000 1.980 122 K N 0.958 121.357 120.400 -0.002 0.000 2.440 122 K HA 0.389 4.709 4.320 -0.000 0.000 0.270 122 K C 0.061 176.660 176.600 -0.001 0.000 0.980 122 K CA -0.301 55.985 56.287 -0.002 0.000 0.953 122 K CB 0.210 32.709 32.500 -0.002 0.000 0.925 122 K HN 0.237 nan 8.250 nan 0.000 0.497 123 A N 0.000 122.819 122.820 -0.001 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 123 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486