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 2qp0_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 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 T N -2.171 112.383 114.554 -0.000 0.000 2.940 2 T HA 0.589 4.940 4.350 0.000 0.000 0.288 2 T C 1.315 176.015 174.700 -0.000 0.000 1.033 2 T CA 0.136 62.236 62.100 -0.000 0.000 1.033 2 T CB 1.351 70.219 68.868 -0.000 0.000 1.079 2 T HN 0.524 nan 8.240 nan 0.000 0.496 3 V N 2.684 122.598 119.914 -0.000 0.000 2.250 3 V HA -0.254 3.866 4.120 0.000 0.000 0.240 3 V C 2.629 178.723 176.094 -0.000 0.000 1.025 3 V CA 2.450 64.750 62.300 -0.000 0.000 0.999 3 V CB -1.498 30.325 31.823 -0.000 0.000 0.646 3 V HN 0.953 nan 8.190 nan 0.000 0.470 4 N N -0.205 118.495 118.700 -0.000 0.000 2.089 4 N HA -0.294 4.446 4.740 0.000 0.000 0.198 4 N C 1.844 177.354 175.510 -0.000 0.000 1.017 4 N CA 2.142 55.192 53.050 -0.000 0.000 0.880 4 N CB -0.439 38.048 38.487 -0.000 0.000 1.042 4 N HN 0.621 nan 8.380 nan 0.000 0.446 5 Q N 0.023 119.822 119.800 -0.000 0.000 2.045 5 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 5 Q C 1.942 177.942 176.000 -0.000 0.000 0.991 5 Q CA 1.361 57.164 55.803 -0.000 0.000 0.851 5 Q CB -0.164 28.574 28.738 -0.000 0.000 0.911 5 Q HN 0.416 nan 8.270 nan 0.000 0.418 6 L N -0.178 121.045 121.223 -0.000 0.000 2.131 6 L HA -0.155 4.185 4.340 0.000 0.000 0.210 6 L C 2.228 179.098 176.870 -0.000 0.000 1.092 6 L CA 0.543 55.383 54.840 -0.000 0.000 0.759 6 L CB -0.366 41.693 42.059 -0.000 0.000 0.903 6 L HN 0.165 nan 8.230 nan 0.000 0.435 7 V N -0.268 119.646 119.914 -0.000 0.000 2.867 7 V HA -0.238 3.882 4.120 0.000 0.000 0.260 7 V C 2.368 178.462 176.094 0.000 0.000 1.099 7 V CA 1.575 63.875 62.300 -0.000 0.000 1.122 7 V CB -0.791 31.032 31.823 -0.000 0.000 0.708 7 V HN 0.465 nan 8.190 nan 0.000 0.490 8 R N -0.155 120.345 120.500 -0.000 0.000 2.084 8 R HA 0.174 4.514 4.340 0.000 0.000 0.209 8 R C 0.814 177.114 176.300 0.000 0.000 1.173 8 R CA 0.183 56.283 56.100 0.000 0.000 1.053 8 R CB 0.082 30.382 30.300 -0.000 0.000 0.948 8 R HN 0.141 nan 8.270 nan 0.000 0.460 9 K N 1.649 122.049 120.400 -0.000 0.000 2.360 9 K HA 0.273 4.593 4.320 0.000 0.000 0.235 9 K C -2.542 174.058 176.600 -0.000 0.000 1.077 9 K CA -2.213 54.074 56.287 -0.000 0.000 1.035 9 K CB 1.164 33.664 32.500 -0.000 0.000 1.623 9 K HN -0.086 nan 8.250 nan 0.000 0.462 10 P HA -0.018 nan 4.420 nan 0.000 0.271 10 P C -0.545 176.755 177.300 -0.000 0.000 1.233 10 P CA -0.166 62.934 63.100 0.000 0.000 0.795 10 P CB 0.544 32.245 31.700 0.000 0.000 0.936 11 R N 0.926 121.426 120.500 -0.000 0.000 2.309 11 R HA 0.311 4.651 4.340 0.000 0.000 0.331 11 R C -0.149 176.151 176.300 0.000 0.000 1.116 11 R CA -0.164 55.936 56.100 -0.000 0.000 0.970 11 R CB -0.603 29.697 30.300 -0.000 0.000 1.024 11 R HN 0.435 nan 8.270 nan 0.000 0.472 12 A N 5.676 128.496 122.820 -0.000 0.000 2.410 12 A HA 0.163 4.483 4.320 0.000 0.000 0.292 12 A C 1.092 178.676 177.584 -0.000 0.000 1.232 12 A CA -0.554 51.483 52.037 0.000 0.000 0.893 12 A CB 0.311 19.311 19.000 0.000 0.000 1.131 12 A HN 0.547 nan 8.150 nan 0.000 0.530 13 R N 2.475 122.975 120.500 0.000 0.000 2.190 13 R HA 0.072 4.412 4.340 0.000 0.000 0.209 13 R C 0.507 176.807 176.300 0.000 0.000 1.100 13 R CA 1.415 57.515 56.100 0.000 0.000 0.887 13 R CB -1.023 29.277 30.300 0.001 0.000 0.767 13 R HN 0.867 nan 8.270 nan 0.000 0.466 14 K N -1.228 119.173 120.400 0.001 0.000 4.273 14 K HA 0.014 4.334 4.320 0.000 0.000 0.528 14 K C -0.878 175.723 176.600 0.002 0.000 1.013 14 K CA 0.109 56.396 56.287 0.001 0.000 0.868 14 K CB 0.051 32.551 32.500 -0.000 0.000 1.646 14 K HN 0.208 nan 8.250 nan 0.000 0.691 15 V N -2.173 117.743 119.914 0.002 0.000 2.724 15 V HA 0.632 4.752 4.120 0.000 0.000 0.341 15 V C 0.486 176.583 176.094 0.004 0.000 1.254 15 V CA -0.220 62.082 62.300 0.004 0.000 1.261 15 V CB 0.268 32.094 31.823 0.005 0.000 1.445 15 V HN 1.060 nan 8.190 nan 0.000 0.652 16 A N 2.473 125.294 122.820 0.002 0.000 2.589 16 A HA 0.176 4.496 4.320 0.000 0.000 0.265 16 A C 1.077 178.663 177.584 0.004 0.000 0.973 16 A CA 0.959 52.996 52.037 0.001 0.000 0.902 16 A CB -0.253 18.746 19.000 -0.000 0.000 0.846 16 A HN 1.035 nan 8.150 nan 0.000 0.489 17 K N 2.713 123.115 120.400 0.003 0.000 2.343 17 K HA 0.399 4.719 4.320 0.000 0.000 0.250 17 K C 0.657 177.262 176.600 0.009 0.000 1.087 17 K CA 0.275 56.567 56.287 0.008 0.000 0.853 17 K CB -0.368 32.135 32.500 0.005 0.000 1.133 17 K HN 0.673 nan 8.250 nan 0.000 0.509 18 S N -1.631 114.078 115.700 0.015 0.000 2.608 18 S HA 0.253 4.723 4.470 0.000 0.000 0.291 18 S C 0.261 174.862 174.600 0.001 0.000 1.146 18 S CA -0.672 57.539 58.200 0.018 0.000 1.043 18 S CB 0.491 63.717 63.200 0.043 0.000 1.037 18 S HN 0.570 nan 8.310 nan 0.000 0.520 19 N N 0.479 119.173 118.700 -0.011 0.000 2.300 19 N HA 0.059 4.799 4.740 0.000 0.000 0.179 19 N C -0.222 175.241 175.510 -0.078 0.000 1.016 19 N CA 0.892 53.914 53.050 -0.046 0.000 0.876 19 N CB 0.202 38.658 38.487 -0.052 0.000 0.979 19 N HN 0.550 nan 8.380 nan 0.000 0.432 20 V N -1.352 118.546 119.914 -0.026 0.000 2.577 20 V HA 0.355 4.475 4.120 0.000 0.000 0.294 20 V C -2.844 173.378 176.094 0.213 0.000 1.052 20 V CA -1.895 60.403 62.300 -0.003 0.000 0.891 20 V CB 1.942 33.692 31.823 -0.122 0.000 1.017 20 V HN -0.051 nan 8.190 nan 0.000 0.436 21 P HA 0.247 nan 4.420 nan 0.000 0.235 21 P C 0.704 178.238 177.300 0.391 0.000 1.765 21 P CA 0.248 63.529 63.100 0.301 0.000 1.034 21 P CB 0.687 32.551 31.700 0.273 0.000 1.984 22 A N 2.837 125.834 122.820 0.295 0.000 2.281 22 A HA 0.211 4.531 4.320 0.000 0.000 0.231 22 A C 0.634 178.236 177.584 0.029 0.000 1.317 22 A CA -0.331 51.784 52.037 0.131 0.000 0.959 22 A CB -1.254 17.822 19.000 0.127 0.000 0.900 22 A HN 0.508 nan 8.150 nan 0.000 0.497 23 L N -1.690 119.557 121.223 0.039 0.000 0.609 23 L HA -0.241 4.099 4.340 0.000 0.000 0.356 23 L C 0.398 177.236 176.870 -0.052 0.000 1.005 23 L CA 1.293 56.072 54.840 -0.102 0.000 1.222 23 L CB -1.107 40.770 42.059 -0.303 0.000 0.046 23 L HN 0.816 nan 8.230 nan 0.000 0.101 24 E N 3.306 123.477 120.200 -0.049 0.000 2.237 24 E HA -0.195 4.155 4.350 0.000 0.000 0.223 24 E C 0.907 177.501 176.600 -0.009 0.000 1.349 24 E CA 0.851 57.233 56.400 -0.029 0.000 0.715 24 E CB -1.441 28.231 29.700 -0.046 0.000 1.143 24 E HN 2.000 nan 8.360 nan 0.000 0.364 25 A N -1.125 121.702 122.820 0.013 0.000 2.203 25 A HA -0.268 4.052 4.320 0.000 0.000 0.279 25 A C 0.317 177.910 177.584 0.014 0.000 1.396 25 A CA 1.136 53.188 52.037 0.025 0.000 0.747 25 A CB -1.984 17.029 19.000 0.022 0.000 1.151 25 A HN 0.518 nan 8.150 nan 0.000 0.345 26 C N 3.003 122.310 119.300 0.011 0.000 2.358 26 C HA 0.612 5.072 4.460 0.000 0.000 0.342 26 C C 0.344 175.344 174.990 0.017 0.000 1.234 26 C CA -0.416 58.603 59.018 0.002 0.000 1.969 26 C CB 1.152 28.880 27.740 -0.020 0.000 2.346 26 C HN 0.754 nan 8.230 nan 0.000 0.525 27 P HA -0.087 nan 4.420 nan 0.000 0.222 27 P C -0.237 177.078 177.300 0.025 0.000 1.147 27 P CA 1.570 64.683 63.100 0.022 0.000 0.790 27 P CB 0.338 32.046 31.700 0.013 0.000 0.780 28 Q N -1.770 118.037 119.800 0.011 0.000 2.574 28 Q HA 0.422 4.763 4.340 0.000 0.000 0.265 28 Q C -1.227 174.761 176.000 -0.020 0.000 0.975 28 Q CA -0.764 55.041 55.803 0.004 0.000 0.923 28 Q CB 1.238 29.982 28.738 0.008 0.000 1.518 28 Q HN -0.200 nan 8.270 nan 0.000 0.401 29 K N 1.559 121.936 120.400 -0.039 0.000 2.378 29 K HA 0.502 4.822 4.320 0.000 0.000 0.252 29 K C -0.681 175.890 176.600 -0.049 0.000 0.931 29 K CA -0.730 55.521 56.287 -0.059 0.000 0.794 29 K CB 3.151 35.593 32.500 -0.097 0.000 1.181 29 K HN 0.700 nan 8.250 nan 0.000 0.425 30 R N 0.202 120.678 120.500 -0.041 0.000 2.560 30 R HA 0.571 4.911 4.340 0.000 0.000 0.270 30 R C -0.280 176.004 176.300 -0.027 0.000 1.074 30 R CA -0.164 55.920 56.100 -0.026 0.000 1.140 30 R CB 0.846 31.134 30.300 -0.020 0.000 1.073 30 R HN 0.746 nan 8.270 nan 0.000 0.527 31 G N 0.438 109.231 108.800 -0.010 0.000 2.742 31 G HA2 0.301 4.261 3.960 0.000 0.000 0.296 31 G HA3 0.301 4.261 3.960 0.000 0.000 0.296 31 G C 0.008 174.918 174.900 0.017 0.000 1.436 31 G CA -0.732 44.367 45.100 -0.002 0.000 0.928 31 G HN 0.449 nan 8.290 nan 0.000 0.520 32 V N 0.214 120.143 119.914 0.025 0.000 2.515 32 V HA 0.009 4.129 4.120 0.000 0.000 0.250 32 V C 1.612 177.751 176.094 0.075 0.000 1.058 32 V CA 1.173 63.502 62.300 0.049 0.000 1.064 32 V CB -0.783 31.067 31.823 0.044 0.000 0.675 32 V HN 1.689 nan 8.190 nan 0.000 0.461 33 C N 0.636 119.971 119.300 0.059 0.000 2.173 33 C HA -0.201 4.259 4.460 0.000 0.000 0.274 33 C C 1.521 176.554 174.990 0.071 0.000 0.739 33 C CA 0.344 59.397 59.018 0.060 0.000 2.963 33 C CB -1.850 25.929 27.740 0.064 0.000 1.685 33 C HN 0.643 nan 8.230 nan 0.000 0.340 34 T N 3.474 118.058 114.554 0.051 0.000 2.590 34 T HA -0.046 4.304 4.350 0.000 0.000 0.257 34 T C 0.852 175.577 174.700 0.042 0.000 1.080 34 T CA 1.943 64.072 62.100 0.047 0.000 1.180 34 T CB -0.087 68.790 68.868 0.014 0.000 0.865 34 T HN 0.904 nan 8.240 nan 0.000 0.403 35 R N 0.761 121.277 120.500 0.027 0.000 2.673 35 R HA 0.491 4.831 4.340 0.000 0.000 0.281 35 R C -1.777 174.590 176.300 0.112 0.000 0.991 35 R CA -0.733 55.410 56.100 0.071 0.000 0.896 35 R CB 1.547 31.899 30.300 0.087 0.000 1.201 35 R HN 0.167 nan 8.270 nan 0.000 0.457 36 V N 1.704 121.731 119.914 0.187 0.000 2.364 36 V HA 0.527 4.647 4.120 0.000 0.000 0.272 36 V C -0.487 175.825 176.094 0.363 0.000 1.036 36 V CA -0.481 61.955 62.300 0.227 0.000 0.880 36 V CB 0.368 32.329 31.823 0.230 0.000 0.991 36 V HN 0.668 nan 8.190 nan 0.000 0.460 37 Y N 2.804 123.143 120.300 0.065 0.000 2.593 37 Y HA 0.731 5.281 4.550 0.000 0.000 0.330 37 Y C 1.019 176.957 175.900 0.064 0.000 1.223 37 Y CA -0.514 57.622 58.100 0.059 0.000 1.350 37 Y CB 2.508 40.999 38.460 0.051 0.000 1.499 37 Y HN 0.740 nan 8.280 nan 0.000 0.554 38 T N -1.412 113.221 114.554 0.133 0.000 3.318 38 T HA 0.214 4.564 4.350 0.000 0.000 0.304 38 T C -0.703 174.035 174.700 0.063 0.000 1.051 38 T CA -0.886 61.266 62.100 0.086 0.000 1.546 38 T CB -0.304 68.586 68.868 0.037 0.000 0.875 38 T HN 0.633 nan 8.240 nan 0.000 0.578 39 T N 0.164 114.788 114.554 0.116 0.000 2.881 39 T HA 0.677 5.027 4.350 0.000 0.000 0.278 39 T C 0.280 175.015 174.700 0.059 0.000 0.982 39 T CA -0.603 61.551 62.100 0.090 0.000 0.989 39 T CB 1.044 69.986 68.868 0.122 0.000 1.058 39 T HN 0.477 nan 8.240 nan 0.000 0.529 40 T N 2.492 117.070 114.554 0.039 0.000 2.909 40 T HA 0.518 4.868 4.350 0.000 0.000 0.286 40 T C -1.890 172.817 174.700 0.012 0.000 1.002 40 T CA -1.153 60.961 62.100 0.023 0.000 1.074 40 T CB 0.934 69.812 68.868 0.015 0.000 0.984 40 T HN 0.626 nan 8.240 nan 0.000 0.495 41 P HA 0.219 nan 4.420 nan 0.000 0.327 41 P C 0.274 177.565 177.300 -0.015 0.000 1.342 41 P CA -0.359 62.730 63.100 -0.019 0.000 0.761 41 P CB 0.677 32.361 31.700 -0.026 0.000 1.675 42 K N -0.470 119.916 120.400 -0.022 0.000 2.761 42 K HA 0.122 4.442 4.320 0.000 0.000 0.286 42 K C 1.823 178.416 176.600 -0.013 0.000 1.019 42 K CA -0.138 56.138 56.287 -0.018 0.000 1.070 42 K CB -0.162 32.323 32.500 -0.024 0.000 1.387 42 K HN 0.291 nan 8.250 nan 0.000 0.509 43 K N 1.254 121.647 120.400 -0.012 0.000 1.985 43 K HA -0.090 4.230 4.320 0.000 0.000 0.210 43 K C -0.465 176.130 176.600 -0.009 0.000 1.047 43 K CA 1.203 57.484 56.287 -0.009 0.000 0.932 43 K CB -1.321 31.174 32.500 -0.009 0.000 0.716 43 K HN 0.366 nan 8.250 nan 0.000 0.439 44 P HA -0.147 nan 4.420 nan 0.000 0.216 44 P C -0.228 177.067 177.300 -0.008 0.000 1.150 44 P CA 1.346 64.441 63.100 -0.009 0.000 0.837 44 P CB -0.065 31.629 31.700 -0.011 0.000 0.786 45 N N -1.027 117.667 118.700 -0.010 0.000 2.643 45 N HA 0.409 5.149 4.740 0.000 0.000 0.305 45 N C -0.674 174.833 175.510 -0.005 0.000 1.283 45 N CA -0.597 52.448 53.050 -0.008 0.000 0.946 45 N CB 0.853 39.333 38.487 -0.013 0.000 1.149 45 N HN -0.111 nan 8.380 nan 0.000 0.600 46 S N -0.631 115.068 115.700 -0.001 0.000 2.561 46 S HA 0.651 5.121 4.470 0.000 0.000 0.292 46 S C -1.768 172.838 174.600 0.008 0.000 1.107 46 S CA -0.307 57.895 58.200 0.003 0.000 0.969 46 S CB 0.241 63.443 63.200 0.003 0.000 1.150 46 S HN 0.823 nan 8.310 nan 0.000 0.451 47 A N 3.591 126.419 122.820 0.013 0.000 2.552 47 A HA 0.680 5.000 4.320 0.000 0.000 0.308 47 A C -2.053 175.550 177.584 0.031 0.000 1.114 47 A CA -0.675 51.376 52.037 0.023 0.000 0.610 47 A CB 0.287 19.305 19.000 0.030 0.000 1.402 47 A HN 0.963 nan 8.150 nan 0.000 0.563 48 L N 0.709 121.961 121.223 0.048 0.000 2.732 48 L HA 0.380 4.720 4.340 0.000 0.000 0.246 48 L C -0.269 176.661 176.870 0.100 0.000 1.407 48 L CA -0.749 54.127 54.840 0.059 0.000 0.861 48 L CB 0.583 42.670 42.059 0.048 0.000 1.161 48 L HN 0.535 nan 8.230 nan 0.000 0.510 49 R N 1.573 122.147 120.500 0.122 0.000 2.537 49 R HA 0.052 4.392 4.340 0.000 0.000 0.281 49 R C -0.037 176.428 176.300 0.274 0.000 0.988 49 R CA 0.464 56.718 56.100 0.256 0.000 1.077 49 R CB 0.025 30.401 30.300 0.127 0.000 0.932 49 R HN 0.230 nan 8.270 nan 0.000 0.409 50 K N 2.382 122.947 120.400 0.275 0.000 2.267 50 K HA 0.282 4.602 4.320 0.000 0.000 0.282 50 K C -0.297 176.345 176.600 0.070 0.000 1.078 50 K CA -0.449 55.872 56.287 0.058 0.000 0.903 50 K CB 0.912 33.292 32.500 -0.199 0.000 1.111 50 K HN 0.235 nan 8.250 nan 0.000 0.475 51 V N 0.939 120.942 119.914 0.148 0.000 3.352 51 V HA 0.552 4.672 4.120 0.000 0.000 0.299 51 V C -0.187 175.972 176.094 0.109 0.000 1.228 51 V CA -0.983 61.417 62.300 0.167 0.000 1.017 51 V CB 1.515 33.457 31.823 0.199 0.000 1.237 51 V HN 1.015 nan 8.190 nan 0.000 0.472 52 C N -0.129 119.231 119.300 0.101 0.000 3.234 52 C HA 0.505 4.965 4.460 0.000 0.000 0.439 52 C C -0.804 174.209 174.990 0.037 0.000 0.946 52 C CA -0.932 58.132 59.018 0.077 0.000 1.193 52 C CB 0.474 28.260 27.740 0.076 0.000 1.579 52 C HN 0.948 nan 8.230 nan 0.000 0.614 53 R N 2.694 123.182 120.500 -0.021 0.000 2.296 53 R HA 0.606 4.946 4.340 0.000 0.000 0.323 53 R C -0.202 176.099 176.300 0.002 0.000 1.067 53 R CA 0.020 56.098 56.100 -0.037 0.000 0.946 53 R CB 0.769 31.001 30.300 -0.114 0.000 0.991 53 R HN 0.767 nan 8.270 nan 0.000 0.448 54 V N 4.345 124.270 119.914 0.017 0.000 2.966 54 V HA 0.402 4.522 4.120 0.000 0.000 0.317 54 V C 0.395 176.499 176.094 0.018 0.000 1.070 54 V CA -0.788 61.525 62.300 0.021 0.000 1.008 54 V CB 1.767 33.600 31.823 0.018 0.000 1.070 54 V HN 0.670 nan 8.190 nan 0.000 0.457 55 R N 2.557 123.071 120.500 0.024 0.000 2.477 55 R HA 0.444 4.784 4.340 0.000 0.000 0.285 55 R C -0.691 175.620 176.300 0.020 0.000 1.415 55 R CA -0.482 55.635 56.100 0.029 0.000 1.446 55 R CB 0.206 30.525 30.300 0.032 0.000 1.110 55 R HN 0.714 nan 8.270 nan 0.000 0.590 56 L N 1.731 122.965 121.223 0.018 0.000 2.498 56 L HA -0.092 4.248 4.340 0.000 0.000 0.293 56 L C 2.055 178.911 176.870 -0.024 0.000 1.271 56 L CA 0.668 55.499 54.840 -0.014 0.000 0.831 56 L CB 0.463 42.508 42.059 -0.024 0.000 1.091 56 L HN 0.650 nan 8.230 nan 0.000 0.535 57 T N -2.288 112.236 114.554 -0.050 0.000 3.025 57 T HA -0.121 4.229 4.350 0.000 0.000 0.270 57 T C 0.904 175.557 174.700 -0.077 0.000 1.126 57 T CA 1.130 63.197 62.100 -0.055 0.000 1.105 57 T CB -0.482 68.351 68.868 -0.059 0.000 0.884 57 T HN 0.759 nan 8.240 nan 0.000 0.522 58 N N 0.809 119.437 118.700 -0.119 0.000 2.535 58 N HA 0.248 4.988 4.740 0.000 0.000 0.294 58 N C 0.853 176.292 175.510 -0.119 0.000 1.408 58 N CA -0.032 52.908 53.050 -0.184 0.000 0.927 58 N CB -0.114 38.155 38.487 -0.364 0.000 1.276 58 N HN 0.467 nan 8.380 nan 0.000 0.505 59 G N 0.789 109.594 108.800 0.008 0.000 2.386 59 G HA2 -0.284 3.676 3.960 0.000 0.000 0.295 59 G HA3 -0.284 3.676 3.960 0.000 0.000 0.295 59 G C -1.010 174.096 174.900 0.344 0.000 0.979 59 G CA -0.016 45.152 45.100 0.114 0.000 1.193 59 G HN 0.421 nan 8.290 nan 0.000 0.508 60 F N 0.743 120.671 119.950 -0.037 0.000 2.564 60 F HA 0.324 4.851 4.527 0.000 0.000 0.368 60 F C 0.321 176.096 175.800 -0.041 0.000 1.127 60 F CA -2.004 55.973 58.000 -0.039 0.000 1.170 60 F CB 1.246 40.209 39.000 -0.061 0.000 1.397 60 F HN 0.119 nan 8.300 nan 0.000 0.493 61 E N 3.637 123.869 120.200 0.053 0.000 2.037 61 E HA 0.170 4.520 4.350 0.000 0.000 0.253 61 E C 0.171 176.763 176.600 -0.012 0.000 1.265 61 E CA 0.112 56.517 56.400 0.008 0.000 0.972 61 E CB 0.394 30.086 29.700 -0.013 0.000 1.054 61 E HN 0.337 nan 8.360 nan 0.000 0.432 62 V N 0.078 120.001 119.914 0.015 0.000 3.103 62 V HA 0.721 4.841 4.120 0.000 0.000 0.318 62 V C 0.084 176.231 176.094 0.089 0.000 1.114 62 V CA -0.965 61.377 62.300 0.069 0.000 1.020 62 V CB 2.161 34.020 31.823 0.060 0.000 1.085 62 V HN 0.361 nan 8.190 nan 0.000 0.446 63 T N 1.827 116.483 114.554 0.170 0.000 2.807 63 T HA 0.731 5.081 4.350 0.000 0.000 0.279 63 T C -0.192 174.643 174.700 0.224 0.000 0.993 63 T CA -0.267 61.915 62.100 0.137 0.000 0.970 63 T CB 1.125 70.041 68.868 0.080 0.000 0.950 63 T HN 1.314 nan 8.240 nan 0.000 0.441 64 S N 2.247 118.063 115.700 0.193 0.000 2.526 64 S HA 0.642 5.112 4.470 0.000 0.000 0.293 64 S C -0.995 173.760 174.600 0.258 0.000 1.092 64 S CA -0.951 57.397 58.200 0.248 0.000 0.980 64 S CB 1.264 64.591 63.200 0.211 0.000 1.048 64 S HN 0.621 nan 8.310 nan 0.000 0.483 65 Y N 1.981 122.397 120.300 0.194 0.000 2.298 65 Y HA 0.623 5.173 4.550 0.000 0.000 0.329 65 Y C -0.715 175.243 175.900 0.096 0.000 1.293 65 Y CA -1.129 57.070 58.100 0.165 0.000 1.388 65 Y CB 0.648 39.268 38.460 0.267 0.000 1.309 65 Y HN 0.666 nan 8.280 nan 0.000 0.544 66 I N 4.085 124.144 120.570 -0.852 0.000 2.537 66 I HA 0.348 4.518 4.170 0.000 0.000 0.276 66 I C 0.594 176.150 176.117 -0.935 0.000 1.063 66 I CA -0.318 60.567 61.300 -0.691 0.000 1.144 66 I CB 0.739 38.407 38.000 -0.552 0.000 1.252 66 I HN 0.752 nan 8.210 nan 0.000 0.480 67 G N 3.092 111.515 108.800 -0.628 0.000 2.712 67 G HA2 0.473 4.433 3.960 0.000 0.000 0.258 67 G HA3 0.473 4.433 3.960 0.000 0.000 0.258 67 G C 0.376 175.236 174.900 -0.067 0.000 1.241 67 G CA 0.290 45.237 45.100 -0.254 0.000 0.923 67 G HN 1.048 nan 8.290 nan 0.000 0.548 68 G N -1.266 107.555 108.800 0.035 0.000 2.757 68 G HA2 0.005 3.965 3.960 0.000 0.000 0.686 68 G HA3 0.005 3.965 3.960 0.000 0.000 0.686 68 G C -0.426 174.429 174.900 -0.074 0.000 1.452 68 G CA -0.005 45.031 45.100 -0.107 0.000 0.922 68 G HN 0.800 nan 8.290 nan 0.000 0.588 69 E N 0.637 120.789 120.200 -0.079 0.000 2.217 69 E HA 0.525 4.875 4.350 0.000 0.000 0.279 69 E C 0.948 177.551 176.600 0.005 0.000 1.068 69 E CA 1.031 57.414 56.400 -0.029 0.000 0.882 69 E CB 0.697 30.375 29.700 -0.036 0.000 1.039 69 E HN 2.166 nan 8.360 nan 0.000 0.418 70 G N 3.054 111.889 108.800 0.058 0.000 2.892 70 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 70 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 70 G C -0.187 174.815 174.900 0.170 0.000 1.244 70 G CA -0.029 45.147 45.100 0.127 0.000 0.947 70 G HN 0.712 nan 8.290 nan 0.000 0.584 71 H N 0.559 119.611 119.070 -0.030 0.000 3.941 71 H HA 0.702 5.258 4.556 0.000 0.000 0.343 71 H C 0.996 176.314 175.328 -0.015 0.000 1.508 71 H CA 0.176 56.208 56.048 -0.026 0.000 1.343 71 H CB 0.653 30.394 29.762 -0.034 0.000 0.810 71 H HN 1.049 nan 8.280 nan 0.000 0.757 72 N N -0.481 118.098 118.700 -0.202 0.000 1.856 72 N HA 0.030 4.770 4.740 0.000 0.000 0.223 72 N C -0.655 174.781 175.510 -0.124 0.000 1.438 72 N CA -0.180 52.744 53.050 -0.211 0.000 0.693 72 N CB 0.014 38.454 38.487 -0.078 0.000 1.051 72 N HN 0.378 nan 8.380 nan 0.000 0.563 73 L N 1.095 122.322 121.223 0.006 0.000 2.514 73 L HA 0.151 4.491 4.340 0.000 0.000 0.280 73 L C 0.930 177.817 176.870 0.027 0.000 1.223 73 L CA 0.692 55.583 54.840 0.085 0.000 0.864 73 L CB 0.428 42.612 42.059 0.209 0.000 1.118 73 L HN 0.308 nan 8.230 nan 0.000 0.494 74 Q N 0.759 120.569 119.800 0.017 0.000 3.096 74 Q HA 0.099 4.439 4.340 0.000 0.000 0.247 74 Q C 0.564 176.551 176.000 -0.021 0.000 1.098 74 Q CA -0.529 55.268 55.803 -0.011 0.000 0.536 74 Q CB 0.661 29.376 28.738 -0.040 0.000 4.614 74 Q HN 0.623 nan 8.270 nan 0.000 0.294 75 E N 0.287 120.432 120.200 -0.092 0.000 1.964 75 E HA -0.157 4.193 4.350 0.000 0.000 0.203 75 E C 0.819 177.322 176.600 -0.161 0.000 0.952 75 E CA 1.630 57.900 56.400 -0.217 0.000 0.892 75 E CB -0.175 29.256 29.700 -0.448 0.000 0.831 75 E HN 0.455 nan 8.360 nan 0.000 0.548 76 H N 0.286 119.369 119.070 0.022 0.000 2.749 76 H HA 0.181 4.737 4.556 0.000 0.000 0.306 76 H C -0.215 175.123 175.328 0.018 0.000 1.091 76 H CA 0.625 56.684 56.048 0.018 0.000 1.180 76 H CB -1.294 28.476 29.762 0.013 0.000 1.349 76 H HN 0.096 nan 8.280 nan 0.000 0.570 77 S N 0.477 116.227 115.700 0.083 0.000 2.671 77 S HA 0.100 4.570 4.470 0.000 0.000 0.331 77 S C 0.636 175.275 174.600 0.065 0.000 1.182 77 S CA -0.574 57.663 58.200 0.063 0.000 1.276 77 S CB -0.544 62.683 63.200 0.046 0.000 1.360 77 S HN 0.043 nan 8.310 nan 0.000 0.563 78 V N 5.908 125.860 119.914 0.062 0.000 2.509 78 V HA 0.139 4.259 4.120 0.000 0.000 0.297 78 V C 0.677 176.792 176.094 0.035 0.000 1.014 78 V CA 0.242 62.569 62.300 0.045 0.000 1.127 78 V CB -0.949 30.894 31.823 0.033 0.000 0.925 78 V HN 0.893 nan 8.190 nan 0.000 0.480 79 I N 3.025 123.614 120.570 0.031 0.000 3.457 79 I HA 0.803 4.973 4.170 0.000 0.000 0.307 79 I C -1.261 174.866 176.117 0.016 0.000 1.138 79 I CA -1.289 60.027 61.300 0.027 0.000 0.974 79 I CB 2.256 40.278 38.000 0.036 0.000 1.324 79 I HN 0.415 nan 8.210 nan 0.000 0.485 80 L N 2.187 123.419 121.223 0.016 0.000 2.354 80 L HA 0.630 4.970 4.340 0.000 0.000 0.269 80 L C -1.075 175.807 176.870 0.019 0.000 1.005 80 L CA -0.611 54.234 54.840 0.009 0.000 0.819 80 L CB 1.818 43.881 42.059 0.007 0.000 1.311 80 L HN 0.406 nan 8.230 nan 0.000 0.423 81 I N 3.988 124.563 120.570 0.008 0.000 2.359 81 I HA 0.382 4.552 4.170 0.000 0.000 0.294 81 I C 0.989 177.143 176.117 0.062 0.000 0.987 81 I CA -0.215 61.104 61.300 0.032 0.000 1.225 81 I CB 1.378 39.347 38.000 -0.052 0.000 1.366 81 I HN 0.769 nan 8.210 nan 0.000 0.466 82 R N 4.158 124.733 120.500 0.125 0.000 2.128 82 R HA 0.220 4.560 4.340 0.000 0.000 0.211 82 R C 0.600 176.997 176.300 0.162 0.000 1.067 82 R CA 1.000 57.176 56.100 0.127 0.000 1.010 82 R CB 0.287 30.671 30.300 0.140 0.000 0.922 82 R HN 0.916 nan 8.270 nan 0.000 0.457 83 G N -0.461 108.489 108.800 0.249 0.000 2.894 83 G HA2 0.037 3.997 3.960 0.000 0.000 0.263 83 G HA3 0.037 3.997 3.960 0.000 0.000 0.263 83 G C -0.357 174.594 174.900 0.085 0.000 1.013 83 G CA -0.273 44.999 45.100 0.287 0.000 1.226 83 G HN 0.644 nan 8.290 nan 0.000 0.563 84 G N 0.711 109.464 108.800 -0.077 0.000 2.760 84 G HA2 0.834 4.794 3.960 0.000 0.000 0.296 84 G HA3 0.834 4.794 3.960 0.000 0.000 0.296 84 G C -0.232 174.366 174.900 -0.503 0.000 1.427 84 G CA -0.196 44.734 45.100 -0.284 0.000 1.109 84 G HN 1.198 nan 8.290 nan 0.000 0.553 85 R N 0.450 120.742 120.500 -0.347 0.000 2.531 85 R HA 0.694 5.034 4.340 0.000 0.000 0.273 85 R C -1.065 175.073 176.300 -0.270 0.000 1.070 85 R CA -0.520 55.395 56.100 -0.308 0.000 1.112 85 R CB 1.570 31.737 30.300 -0.222 0.000 1.049 85 R HN 0.202 nan 8.270 nan 0.000 0.508 86 V N 3.633 123.415 119.914 -0.220 0.000 2.409 86 V HA 0.167 4.287 4.120 0.000 0.000 0.291 86 V C 0.864 176.872 176.094 -0.145 0.000 1.020 86 V CA -0.797 61.395 62.300 -0.181 0.000 0.848 86 V CB 1.222 32.906 31.823 -0.233 0.000 0.990 86 V HN 0.941 nan 8.190 nan 0.000 0.430 87 K N 3.447 123.777 120.400 -0.115 0.000 1.964 87 K HA -0.130 4.190 4.320 0.000 0.000 0.218 87 K C 1.412 177.960 176.600 -0.088 0.000 1.043 87 K CA 2.107 58.341 56.287 -0.088 0.000 0.966 87 K CB -0.250 32.211 32.500 -0.065 0.000 0.739 87 K HN 0.688 nan 8.250 nan 0.000 0.443 88 D N 0.027 120.373 120.400 -0.090 0.000 2.332 88 D HA -0.143 4.497 4.640 0.000 0.000 0.209 88 D C -0.176 176.075 176.300 -0.082 0.000 0.988 88 D CA 0.816 54.769 54.000 -0.079 0.000 0.912 88 D CB 0.018 40.768 40.800 -0.083 0.000 0.899 88 D HN 0.095 nan 8.370 nan 0.000 0.477 89 L N 1.938 123.096 121.223 -0.109 0.000 2.301 89 L HA 0.294 4.634 4.340 0.000 0.000 0.278 89 L C -2.274 174.554 176.870 -0.071 0.000 1.022 89 L CA -1.705 53.084 54.840 -0.086 0.000 0.854 89 L CB 1.340 43.328 42.059 -0.117 0.000 1.226 89 L HN -0.198 nan 8.230 nan 0.000 0.429 90 P HA 0.216 nan 4.420 nan 0.000 0.271 90 P C 0.774 178.049 177.300 -0.043 0.000 1.216 90 P CA 0.618 63.689 63.100 -0.048 0.000 0.771 90 P CB 1.868 33.548 31.700 -0.033 0.000 0.864 91 G N 2.214 110.980 108.800 -0.058 0.000 2.454 91 G HA2 -0.263 3.697 3.960 0.000 0.000 0.225 91 G HA3 -0.263 3.697 3.960 0.000 0.000 0.225 91 G C 0.080 174.943 174.900 -0.062 0.000 1.138 91 G CA 0.063 45.132 45.100 -0.052 0.000 0.667 91 G HN 0.521 nan 8.290 nan 0.000 0.512 92 V N 1.831 121.715 119.914 -0.051 0.000 2.382 92 V HA 0.346 4.466 4.120 0.000 0.000 0.250 92 V C 1.424 177.429 176.094 -0.149 0.000 1.069 92 V CA 1.297 63.574 62.300 -0.038 0.000 1.130 92 V CB 0.443 32.264 31.823 -0.002 0.000 1.165 92 V HN 0.426 nan 8.190 nan 0.000 0.483 93 R N 2.609 122.940 120.500 -0.282 0.000 2.552 93 R HA 0.361 4.701 4.340 0.000 0.000 0.314 93 R C -0.935 174.860 176.300 -0.842 0.000 1.041 93 R CA 0.002 55.770 56.100 -0.553 0.000 1.076 93 R CB 0.331 30.235 30.300 -0.662 0.000 1.290 93 R HN 0.651 nan 8.270 nan 0.000 0.563 94 Y N -2.157 118.103 120.300 -0.067 0.000 2.615 94 Y HA 0.410 4.960 4.550 0.000 0.000 0.341 94 Y C -0.095 175.823 175.900 0.030 0.000 1.089 94 Y CA -1.106 56.977 58.100 -0.029 0.000 1.049 94 Y CB 1.497 39.975 38.460 0.031 0.000 1.296 94 Y HN -0.045 nan 8.280 nan 0.000 0.470 95 H N -0.925 118.287 119.070 0.238 0.000 2.855 95 H HA 0.689 5.245 4.556 0.000 0.000 0.363 95 H C -0.969 174.419 175.328 0.100 0.000 1.185 95 H CA -1.135 55.006 56.048 0.155 0.000 1.174 95 H CB 2.256 32.085 29.762 0.111 0.000 1.857 95 H HN 0.635 nan 8.280 nan 0.000 0.565 96 T N -0.493 114.159 114.554 0.163 0.000 2.792 96 T HA 0.310 4.660 4.350 0.000 0.000 0.280 96 T C -0.300 174.401 174.700 0.001 0.000 0.990 96 T CA -1.026 61.110 62.100 0.061 0.000 0.960 96 T CB 0.926 69.808 68.868 0.023 0.000 0.939 96 T HN 0.274 nan 8.240 nan 0.000 0.439 97 V N 3.649 123.568 119.914 0.008 0.000 2.377 97 V HA 0.197 4.317 4.120 0.000 0.000 0.254 97 V C 1.210 177.295 176.094 -0.015 0.000 1.060 97 V CA -0.562 61.727 62.300 -0.018 0.000 1.068 97 V CB -1.059 30.762 31.823 -0.004 0.000 1.113 97 V HN 0.833 nan 8.190 nan 0.000 0.484 98 R N 4.055 124.537 120.500 -0.030 0.000 4.874 98 R HA 0.246 4.586 4.340 0.000 0.000 0.173 98 R C 1.189 177.505 176.300 0.027 0.000 2.034 98 R CA 0.582 56.691 56.100 0.014 0.000 1.630 98 R CB -0.205 30.132 30.300 0.062 0.000 1.372 98 R HN 0.973 nan 8.270 nan 0.000 0.843 99 G N -1.123 107.686 108.800 0.015 0.000 4.449 99 G HA2 0.171 4.131 3.960 0.000 0.000 0.195 99 G HA3 0.171 4.131 3.960 0.000 0.000 0.195 99 G C -0.287 174.620 174.900 0.012 0.000 0.806 99 G CA 0.231 45.341 45.100 0.017 0.000 0.774 99 G HN 0.450 nan 8.290 nan 0.000 0.508 100 A N 0.031 122.857 122.820 0.011 0.000 2.435 100 A HA 0.935 5.255 4.320 0.000 0.000 0.296 100 A C 0.737 178.328 177.584 0.013 0.000 1.147 100 A CA -0.285 51.758 52.037 0.010 0.000 0.775 100 A CB 0.886 19.889 19.000 0.006 0.000 1.340 100 A HN 0.943 nan 8.150 nan 0.000 0.427 101 L N -1.294 119.936 121.223 0.011 0.000 7.036 101 L HA -0.317 4.023 4.340 0.000 0.000 0.055 101 L C 0.471 177.351 176.870 0.017 0.000 1.497 101 L CA 1.053 55.901 54.840 0.013 0.000 1.662 101 L CB -0.767 41.301 42.059 0.014 0.000 2.723 101 L HN 0.854 nan 8.230 nan 0.000 1.084 102 D N -0.430 119.983 120.400 0.022 0.000 2.378 102 D HA 0.028 4.668 4.640 0.000 0.000 0.227 102 D C 0.509 176.826 176.300 0.027 0.000 1.012 102 D CA 0.599 54.614 54.000 0.024 0.000 0.905 102 D CB -0.435 40.383 40.800 0.030 0.000 0.895 102 D HN 0.388 nan 8.370 nan 0.000 0.532 103 C N 2.190 121.508 119.300 0.029 0.000 2.394 103 C HA 0.433 4.893 4.460 0.000 0.000 0.362 103 C C 1.183 176.192 174.990 0.032 0.000 1.268 103 C CA -0.717 58.323 59.018 0.036 0.000 1.828 103 C CB -1.214 26.546 27.740 0.034 0.000 2.442 103 C HN 0.336 nan 8.230 nan 0.000 0.549 104 S N 5.161 120.883 115.700 0.036 0.000 2.641 104 S HA 0.753 5.223 4.470 0.000 0.000 0.261 104 S C 0.226 174.852 174.600 0.043 0.000 1.257 104 S CA -0.003 58.216 58.200 0.032 0.000 0.983 104 S CB 1.089 64.303 63.200 0.023 0.000 0.990 104 S HN 1.247 nan 8.310 nan 0.000 0.572 105 G N -0.497 108.329 108.800 0.043 0.000 2.453 105 G HA2 0.550 4.510 3.960 0.000 0.000 0.323 105 G HA3 0.550 4.510 3.960 0.000 0.000 0.323 105 G C -0.597 174.334 174.900 0.053 0.000 1.198 105 G CA -0.985 44.153 45.100 0.064 0.000 0.959 105 G HN 0.823 nan 8.290 nan 0.000 0.482 106 V N 0.801 120.755 119.914 0.066 0.000 2.814 106 V HA 0.049 4.169 4.120 0.000 0.000 0.307 106 V C 0.210 176.294 176.094 -0.016 0.000 1.089 106 V CA 0.237 62.532 62.300 -0.008 0.000 1.212 106 V CB 0.321 32.069 31.823 -0.126 0.000 0.912 106 V HN 0.798 nan 8.190 nan 0.000 0.497 107 K N 1.875 122.256 120.400 -0.030 0.000 2.123 107 K HA 0.632 4.952 4.320 0.000 0.000 0.248 107 K C 0.186 176.764 176.600 -0.038 0.000 0.969 107 K CA -0.533 55.740 56.287 -0.024 0.000 0.882 107 K CB 0.642 33.132 32.500 -0.017 0.000 1.080 107 K HN 0.642 nan 8.250 nan 0.000 0.441 108 D N -1.804 118.580 120.400 -0.027 0.000 2.614 108 D HA -0.253 4.387 4.640 0.000 0.000 0.182 108 D C -0.227 176.049 176.300 -0.039 0.000 1.067 108 D CA 1.459 55.441 54.000 -0.029 0.000 1.053 108 D CB -0.709 40.072 40.800 -0.032 0.000 1.117 108 D HN 0.540 nan 8.370 nan 0.000 0.438 109 R N 1.576 122.040 120.500 -0.059 0.000 2.513 109 R HA 0.010 4.350 4.340 0.000 0.000 0.333 109 R C 0.827 177.107 176.300 -0.034 0.000 0.925 109 R CA 0.658 56.708 56.100 -0.082 0.000 1.072 109 R CB 0.439 30.655 30.300 -0.140 0.000 0.914 109 R HN 0.051 nan 8.270 nan 0.000 0.408 110 K N 3.040 123.424 120.400 -0.027 0.000 2.167 110 K HA 0.066 4.386 4.320 0.000 0.000 0.214 110 K C 0.086 176.692 176.600 0.010 0.000 1.024 110 K CA 0.744 57.029 56.287 -0.004 0.000 0.951 110 K CB -0.221 32.276 32.500 -0.006 0.000 0.907 110 K HN 0.621 nan 8.250 nan 0.000 0.459 111 Q N 0.584 120.388 119.800 0.006 0.000 2.330 111 Q HA 0.239 4.579 4.340 0.000 0.000 0.279 111 Q C -0.421 175.610 176.000 0.052 0.000 1.024 111 Q CA 0.302 56.119 55.803 0.023 0.000 0.900 111 Q CB 0.374 29.122 28.738 0.016 0.000 1.221 111 Q HN 0.405 nan 8.270 nan 0.000 0.396 112 A N 2.519 125.382 122.820 0.073 0.000 1.977 112 A HA -0.234 4.086 4.320 0.000 0.000 0.256 112 A C 0.515 178.205 177.584 0.176 0.000 1.365 112 A CA 1.052 53.162 52.037 0.123 0.000 0.721 112 A CB -0.895 18.210 19.000 0.174 0.000 1.192 112 A HN 0.948 nan 8.150 nan 0.000 0.289 113 R N 0.334 120.905 120.500 0.118 0.000 2.254 113 R HA 0.126 4.466 4.340 0.000 0.000 0.193 113 R C 2.257 178.614 176.300 0.094 0.000 0.929 113 R CA 0.877 57.052 56.100 0.124 0.000 1.038 113 R CB 0.003 30.345 30.300 0.071 0.000 1.009 113 R HN 0.686 nan 8.270 nan 0.000 0.512 114 S N 0.802 116.533 115.700 0.052 0.000 2.407 114 S HA -0.133 4.337 4.470 0.000 0.000 0.235 114 S C 0.391 174.977 174.600 -0.024 0.000 1.036 114 S CA 1.444 59.652 58.200 0.013 0.000 1.013 114 S CB -0.011 63.190 63.200 0.002 0.000 0.820 114 S HN 0.222 nan 8.310 nan 0.000 0.476 115 K N -0.905 119.460 120.400 -0.059 0.000 2.109 115 K HA 0.405 4.725 4.320 0.000 0.000 0.243 115 K C -0.143 176.352 176.600 -0.174 0.000 1.006 115 K CA -0.576 55.537 56.287 -0.290 0.000 0.917 115 K CB 0.258 32.385 32.500 -0.620 0.000 1.081 115 K HN 0.153 nan 8.250 nan 0.000 0.468 116 Y N -1.006 119.279 120.300 -0.026 0.000 4.604 116 Y HA -0.246 4.304 4.550 0.000 0.000 0.230 116 Y C 0.773 176.663 175.900 -0.016 0.000 1.066 116 Y CA 0.542 58.625 58.100 -0.029 0.000 1.990 116 Y CB -2.457 35.986 38.460 -0.027 0.000 1.619 116 Y HN 0.919 nan 8.280 nan 0.000 0.649 117 G N 0.549 109.385 108.800 0.059 0.000 2.276 117 G HA2 -0.000 3.960 3.960 0.000 0.000 0.217 117 G HA3 -0.000 3.960 3.960 0.000 0.000 0.217 117 G C -0.549 174.388 174.900 0.062 0.000 0.402 117 G CA 0.390 45.517 45.100 0.045 0.000 1.011 117 G HN 0.845 nan 8.290 nan 0.000 0.398 118 V N 4.105 124.056 119.914 0.060 0.000 2.559 118 V HA 0.256 4.376 4.120 0.000 0.000 0.289 118 V C 0.272 176.387 176.094 0.035 0.000 1.036 118 V CA -1.506 60.824 62.300 0.049 0.000 0.887 118 V CB 1.690 33.548 31.823 0.059 0.000 1.022 118 V HN 0.686 nan 8.190 nan 0.000 0.442 119 K N 3.106 123.520 120.400 0.025 0.000 2.469 119 K HA 0.116 4.436 4.320 0.000 0.000 0.274 119 K C 0.568 177.179 176.600 0.018 0.000 0.983 119 K CA -0.247 56.051 56.287 0.019 0.000 0.974 119 K CB 0.957 33.465 32.500 0.014 0.000 0.913 119 K HN 0.761 nan 8.250 nan 0.000 0.493 120 R N 3.831 124.340 120.500 0.016 0.000 2.640 120 R HA -0.041 4.299 4.340 0.000 0.000 0.270 120 R C -1.165 175.141 176.300 0.011 0.000 1.024 120 R CA -0.749 55.359 56.100 0.014 0.000 1.085 120 R CB 0.265 30.573 30.300 0.012 0.000 0.963 120 R HN 0.394 nan 8.270 nan 0.000 0.426 121 P HA -0.163 nan 4.420 nan 0.000 0.211 121 P C -0.650 176.653 177.300 0.005 0.000 1.179 121 P CA 1.807 64.910 63.100 0.006 0.000 0.910 121 P CB 0.095 31.798 31.700 0.005 0.000 0.785 122 K N -2.955 117.448 120.400 0.005 0.000 3.537 122 K HA 0.655 4.975 4.320 0.000 0.000 0.147 122 K C -0.476 176.126 176.600 0.004 0.000 0.968 122 K CA -0.111 56.179 56.287 0.004 0.000 0.879 122 K CB -0.323 32.179 32.500 0.003 0.000 0.691 122 K HN 0.284 nan 8.250 nan 0.000 0.416 123 A N 0.000 122.823 122.820 0.005 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.040 52.037 0.005 0.000 0.836 123 A CB 0.000 19.003 19.000 0.005 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486