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 1vs5_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 0.316 114.871 114.554 0.000 0.000 2.924 2 T HA 0.515 4.866 4.350 0.000 0.000 0.291 2 T C 1.579 176.279 174.700 0.000 0.000 1.045 2 T CA 0.009 62.110 62.100 0.000 0.000 1.015 2 T CB 1.435 70.303 68.868 0.000 0.000 1.103 2 T HN 1.729 nan 8.240 nan 0.000 0.496 3 V N 0.812 120.726 119.914 0.000 0.000 2.277 3 V HA -0.301 3.819 4.120 0.000 0.000 0.253 3 V C 1.872 177.966 176.094 0.000 0.000 1.067 3 V CA 2.217 64.517 62.300 0.000 0.000 1.047 3 V CB -1.248 30.575 31.823 0.000 0.000 0.649 3 V HN 0.710 nan 8.190 nan 0.000 0.447 4 N N 0.775 119.475 118.700 0.000 0.000 2.058 4 N HA -0.146 4.594 4.740 0.000 0.000 0.191 4 N C 1.959 177.470 175.510 0.000 0.000 1.037 4 N CA 1.903 54.954 53.050 0.000 0.000 0.848 4 N CB -0.550 37.937 38.487 0.000 0.000 1.021 4 N HN 0.669 nan 8.380 nan 0.000 0.422 5 Q N -0.263 119.538 119.800 0.000 0.000 2.437 5 Q HA 0.026 4.366 4.340 0.000 0.000 0.210 5 Q C 1.402 177.403 176.000 0.000 0.000 0.972 5 Q CA 0.571 56.374 55.803 0.000 0.000 0.903 5 Q CB 0.044 28.783 28.738 0.000 0.000 0.967 5 Q HN 0.444 nan 8.270 nan 0.000 0.486 6 L N -1.360 119.863 121.223 0.001 0.000 2.316 6 L HA -0.026 4.314 4.340 0.000 0.000 0.207 6 L C 2.099 178.970 176.870 0.001 0.000 1.070 6 L CA 0.130 54.971 54.840 0.001 0.000 0.820 6 L CB -0.018 42.041 42.059 0.001 0.000 0.992 6 L HN -0.003 nan 8.230 nan 0.000 0.466 7 V N 1.238 121.152 119.914 0.001 0.000 2.407 7 V HA -0.289 3.832 4.120 0.000 0.000 0.248 7 V C 2.677 178.771 176.094 0.001 0.000 1.055 7 V CA 2.239 64.539 62.300 0.001 0.000 1.049 7 V CB -0.789 31.034 31.823 0.001 0.000 0.662 7 V HN 0.553 nan 8.190 nan 0.000 0.455 8 R N 2.590 123.090 120.500 0.001 0.000 2.070 8 R HA -0.110 4.231 4.340 0.000 0.000 0.227 8 R C 1.045 177.346 176.300 0.001 0.000 1.147 8 R CA 1.328 57.429 56.100 0.001 0.000 0.924 8 R CB -0.414 29.887 30.300 0.001 0.000 0.827 8 R HN 0.562 nan 8.270 nan 0.000 0.431 9 K N 1.027 121.427 120.400 0.001 0.000 2.530 9 K HA 0.476 4.796 4.320 0.000 0.000 0.230 9 K C -2.785 173.815 176.600 0.001 0.000 1.002 9 K CA -2.133 54.154 56.287 0.001 0.000 1.014 9 K CB 2.012 34.513 32.500 0.001 0.000 1.286 9 K HN -0.047 nan 8.250 nan 0.000 0.480 10 P HA -0.043 nan 4.420 nan 0.000 0.293 10 P C -0.628 176.673 177.300 0.001 0.000 1.285 10 P CA -0.438 62.663 63.100 0.001 0.000 0.775 10 P CB 0.428 32.129 31.700 0.001 0.000 1.351 11 R N 0.049 120.549 120.500 0.001 0.000 2.216 11 R HA 0.486 4.826 4.340 0.000 0.000 0.332 11 R C -0.029 176.272 176.300 0.001 0.000 1.056 11 R CA -0.353 55.748 56.100 0.001 0.000 0.901 11 R CB -0.232 30.068 30.300 0.001 0.000 1.039 11 R HN 0.450 nan 8.270 nan 0.000 0.456 12 A N 4.340 127.161 122.820 0.001 0.000 2.386 12 A HA 0.242 4.562 4.320 0.000 0.000 0.248 12 A C 0.873 178.458 177.584 0.002 0.000 1.082 12 A CA -0.235 51.803 52.037 0.002 0.000 0.789 12 A CB 0.604 19.605 19.000 0.002 0.000 1.025 12 A HN 0.594 nan 8.150 nan 0.000 0.490 13 R N 0.435 120.936 120.500 0.002 0.000 0.943 13 R HA 0.362 4.702 4.340 0.000 0.000 0.056 13 R C -0.372 175.929 176.300 0.003 0.000 0.484 13 R CA 0.027 56.129 56.100 0.003 0.000 2.133 13 R CB -0.072 30.230 30.300 0.003 0.000 0.539 13 R HN 0.647 nan 8.270 nan 0.000 0.790 14 K N 0.910 121.312 120.400 0.003 0.000 2.530 14 K HA 0.064 4.384 4.320 0.000 0.000 0.338 14 K C -1.523 175.080 176.600 0.005 0.000 1.340 14 K CA -0.089 56.200 56.287 0.004 0.000 1.096 14 K CB 0.869 33.370 32.500 0.003 0.000 1.398 14 K HN 0.220 nan 8.250 nan 0.000 0.503 15 V N 3.292 123.210 119.914 0.006 0.000 2.500 15 V HA -0.048 4.072 4.120 0.000 0.000 0.267 15 V C 1.153 177.253 176.094 0.009 0.000 0.977 15 V CA 0.460 62.764 62.300 0.008 0.000 1.151 15 V CB -0.478 31.350 31.823 0.009 0.000 1.013 15 V HN 0.644 nan 8.190 nan 0.000 0.467 16 A N 6.311 129.137 122.820 0.009 0.000 2.561 16 A HA 0.170 4.490 4.320 0.000 0.000 0.251 16 A C 0.655 178.246 177.584 0.012 0.000 1.062 16 A CA 0.001 52.044 52.037 0.009 0.000 0.761 16 A CB -0.174 18.831 19.000 0.009 0.000 0.986 16 A HN 0.877 nan 8.150 nan 0.000 0.510 17 K N 3.199 123.606 120.400 0.011 0.000 2.257 17 K HA 0.313 4.633 4.320 0.000 0.000 0.270 17 K C -0.524 176.085 176.600 0.014 0.000 1.098 17 K CA 0.031 56.326 56.287 0.014 0.000 0.943 17 K CB 1.082 33.588 32.500 0.010 0.000 1.316 17 K HN 0.445 nan 8.250 nan 0.000 0.447 18 S N 3.220 118.933 115.700 0.022 0.000 2.422 18 S HA 0.015 4.486 4.470 0.000 0.000 0.283 18 S C 0.007 174.622 174.600 0.026 0.000 1.163 18 S CA -0.882 57.332 58.200 0.023 0.000 1.054 18 S CB -0.251 62.969 63.200 0.032 0.000 0.967 18 S HN 0.603 nan 8.310 nan 0.000 0.499 19 N N 2.428 121.130 118.700 0.004 0.000 2.454 19 N HA 0.191 4.931 4.740 0.000 0.000 0.285 19 N C -0.895 174.600 175.510 -0.025 0.000 1.233 19 N CA -0.113 52.928 53.050 -0.015 0.000 1.036 19 N CB 0.018 38.479 38.487 -0.044 0.000 1.423 19 N HN 0.204 nan 8.380 nan 0.000 0.495 20 V N 2.709 122.650 119.914 0.045 0.000 2.812 20 V HA 0.141 4.261 4.120 0.000 0.000 0.280 20 V C -1.863 174.385 176.094 0.257 0.000 1.324 20 V CA -0.955 61.431 62.300 0.144 0.000 0.933 20 V CB 2.520 34.451 31.823 0.180 0.000 1.091 20 V HN 0.410 nan 8.190 nan 0.000 0.455 21 P HA 0.009 nan 4.420 nan 0.000 0.218 21 P C 0.714 178.251 177.300 0.396 0.000 1.152 21 P CA 0.921 64.287 63.100 0.444 0.000 0.826 21 P CB 0.489 32.456 31.700 0.444 0.000 0.790 22 A N 0.076 123.080 122.820 0.307 0.000 3.033 22 A HA 0.215 4.535 4.320 0.000 0.000 0.250 22 A C 1.404 179.018 177.584 0.050 0.000 1.633 22 A CA -0.225 51.847 52.037 0.059 0.000 1.290 22 A CB -1.592 17.315 19.000 -0.155 0.000 1.048 22 A HN 0.064 nan 8.150 nan 0.000 0.648 23 L N -0.775 120.479 121.223 0.051 0.000 1.941 23 L HA -0.008 4.332 4.340 0.000 0.000 0.231 23 L C 1.591 178.449 176.870 -0.019 0.000 1.087 23 L CA 0.722 55.582 54.840 0.034 0.000 1.668 23 L CB -0.303 41.780 42.059 0.039 0.000 1.374 23 L HN 0.553 nan 8.230 nan 0.000 0.780 24 E N -0.662 119.514 120.200 -0.040 0.000 3.065 24 E HA -0.255 4.095 4.350 0.000 0.000 0.277 24 E C 0.153 176.737 176.600 -0.026 0.000 1.008 24 E CA 0.746 57.116 56.400 -0.050 0.000 0.864 24 E CB -1.458 28.192 29.700 -0.082 0.000 1.439 24 E HN 0.630 nan 8.360 nan 0.000 0.445 25 A N -1.722 121.094 122.820 -0.007 0.000 2.416 25 A HA -0.238 4.082 4.320 0.000 0.000 0.293 25 A C 0.266 177.848 177.584 -0.002 0.000 1.452 25 A CA 1.205 53.243 52.037 0.002 0.000 0.738 25 A CB -2.226 16.773 19.000 -0.001 0.000 1.123 25 A HN 0.557 nan 8.150 nan 0.000 0.389 26 C N 1.400 120.701 119.300 0.001 0.000 2.634 26 C HA 0.702 5.162 4.460 0.000 0.000 0.313 26 C C 0.053 175.048 174.990 0.008 0.000 1.198 26 C CA -0.320 58.695 59.018 -0.005 0.000 1.605 26 C CB 1.679 29.405 27.740 -0.022 0.000 2.196 26 C HN 0.695 nan 8.230 nan 0.000 0.486 27 P HA -0.041 nan 4.420 nan 0.000 0.220 27 P C -0.194 177.113 177.300 0.012 0.000 1.152 27 P CA 1.549 64.656 63.100 0.012 0.000 0.812 27 P CB 0.455 32.157 31.700 0.002 0.000 0.792 28 Q N -1.421 118.376 119.800 -0.006 0.000 2.575 28 Q HA 0.484 4.824 4.340 0.000 0.000 0.290 28 Q C -1.151 174.822 176.000 -0.045 0.000 0.963 28 Q CA -0.805 54.985 55.803 -0.021 0.000 0.783 28 Q CB 1.497 30.227 28.738 -0.013 0.000 1.467 28 Q HN -0.170 nan 8.270 nan 0.000 0.402 29 K N 0.946 121.303 120.400 -0.071 0.000 2.469 29 K HA 0.501 4.821 4.320 0.000 0.000 0.254 29 K C -0.882 175.679 176.600 -0.065 0.000 0.939 29 K CA -0.782 55.458 56.287 -0.078 0.000 0.812 29 K CB 3.101 35.532 32.500 -0.115 0.000 1.301 29 K HN 0.719 nan 8.250 nan 0.000 0.433 30 R N 0.246 120.718 120.500 -0.047 0.000 2.490 30 R HA 0.466 4.806 4.340 0.000 0.000 0.280 30 R C 0.195 176.476 176.300 -0.031 0.000 1.077 30 R CA 0.162 56.243 56.100 -0.032 0.000 1.065 30 R CB 0.616 30.904 30.300 -0.021 0.000 1.003 30 R HN 0.804 nan 8.270 nan 0.000 0.470 31 G N 0.535 109.322 108.800 -0.022 0.000 3.209 31 G HA2 0.448 4.408 3.960 0.000 0.000 0.236 31 G HA3 0.448 4.408 3.960 0.000 0.000 0.236 31 G C -0.593 174.304 174.900 -0.004 0.000 1.329 31 G CA -0.456 44.635 45.100 -0.016 0.000 1.015 31 G HN 0.451 nan 8.290 nan 0.000 0.571 32 V N -1.603 118.307 119.914 -0.005 0.000 3.213 32 V HA 0.205 4.325 4.120 0.000 0.000 0.260 32 V C 0.189 176.269 176.094 -0.024 0.000 1.663 32 V CA 0.267 62.566 62.300 -0.001 0.000 1.026 32 V CB -0.138 31.688 31.823 0.005 0.000 0.874 32 V HN 1.079 nan 8.190 nan 0.000 0.410 33 C N 1.612 120.891 119.300 -0.036 0.000 1.539 33 C HA -0.155 4.305 4.460 0.000 0.000 0.234 33 C C 1.815 176.734 174.990 -0.119 0.000 0.633 33 C CA 0.822 59.803 59.018 -0.062 0.000 3.125 33 C CB -1.583 26.126 27.740 -0.052 0.000 1.937 33 C HN 0.665 nan 8.230 nan 0.000 0.379 34 T N 1.764 116.250 114.554 -0.113 0.000 2.976 34 T HA 0.065 4.415 4.350 0.000 0.000 0.257 34 T C 0.836 175.413 174.700 -0.204 0.000 1.051 34 T CA 1.664 63.676 62.100 -0.147 0.000 1.141 34 T CB 0.037 68.852 68.868 -0.088 0.000 0.881 34 T HN 0.803 nan 8.240 nan 0.000 0.461 35 R N -0.807 119.559 120.500 -0.224 0.000 2.789 35 R HA 0.491 4.832 4.340 0.000 0.000 0.279 35 R C -2.476 173.634 176.300 -0.317 0.000 1.010 35 R CA -0.497 55.417 56.100 -0.309 0.000 0.855 35 R CB 0.900 30.919 30.300 -0.468 0.000 1.312 35 R HN -0.093 nan 8.270 nan 0.000 0.479 36 V N 2.786 122.493 119.914 -0.345 0.000 2.376 36 V HA 0.510 4.630 4.120 0.000 0.000 0.287 36 V C -0.916 175.016 176.094 -0.270 0.000 1.015 36 V CA -0.636 61.505 62.300 -0.265 0.000 0.834 36 V CB 0.922 32.605 31.823 -0.234 0.000 1.001 36 V HN 0.549 nan 8.190 nan 0.000 0.428 37 Y N 2.267 122.526 120.300 -0.070 0.000 2.496 37 Y HA 0.611 5.161 4.550 0.000 0.000 0.325 37 Y C 1.317 177.186 175.900 -0.052 0.000 1.271 37 Y CA -1.034 57.037 58.100 -0.049 0.000 1.368 37 Y CB 1.664 40.109 38.460 -0.024 0.000 1.415 37 Y HN 0.564 nan 8.280 nan 0.000 0.527 38 T N -1.617 113.055 114.554 0.197 0.000 3.794 38 T HA 0.084 4.434 4.350 0.000 0.000 0.300 38 T C -0.289 174.442 174.700 0.052 0.000 0.961 38 T CA -0.460 61.693 62.100 0.087 0.000 1.025 38 T CB -0.840 68.060 68.868 0.053 0.000 1.175 38 T HN 0.709 nan 8.240 nan 0.000 0.474 39 T N 1.640 116.209 114.554 0.026 0.000 2.854 39 T HA 0.250 4.600 4.350 0.000 0.000 0.336 39 T C 0.748 175.437 174.700 -0.018 0.000 1.095 39 T CA -0.046 62.029 62.100 -0.041 0.000 1.118 39 T CB 0.332 69.143 68.868 -0.093 0.000 1.025 39 T HN 0.432 nan 8.240 nan 0.000 0.549 40 T N 0.218 114.752 114.554 -0.033 0.000 2.922 40 T HA 0.600 4.950 4.350 0.000 0.000 0.285 40 T C -2.025 172.654 174.700 -0.034 0.000 1.005 40 T CA -1.680 60.405 62.100 -0.024 0.000 1.061 40 T CB 1.011 69.865 68.868 -0.023 0.000 1.007 40 T HN 0.662 nan 8.240 nan 0.000 0.502 41 P HA 0.279 nan 4.420 nan 0.000 0.312 41 P C 0.123 177.399 177.300 -0.039 0.000 1.307 41 P CA -0.506 62.569 63.100 -0.042 0.000 0.738 41 P CB 0.650 32.329 31.700 -0.036 0.000 1.422 42 K N -0.123 120.254 120.400 -0.039 0.000 2.863 42 K HA 0.144 4.464 4.320 0.000 0.000 0.304 42 K C 1.680 178.265 176.600 -0.026 0.000 1.015 42 K CA -0.019 56.248 56.287 -0.034 0.000 1.093 42 K CB -0.353 32.126 32.500 -0.035 0.000 1.345 42 K HN 0.267 nan 8.250 nan 0.000 0.500 43 K N 0.880 121.266 120.400 -0.023 0.000 2.076 43 K HA -0.029 4.291 4.320 0.000 0.000 0.204 43 K C -0.469 176.121 176.600 -0.016 0.000 1.051 43 K CA 0.853 57.128 56.287 -0.019 0.000 0.949 43 K CB -0.825 31.665 32.500 -0.017 0.000 0.726 43 K HN 0.413 nan 8.250 nan 0.000 0.443 44 P HA -0.103 nan 4.420 nan 0.000 0.216 44 P C -0.091 177.202 177.300 -0.012 0.000 1.153 44 P CA 1.247 64.339 63.100 -0.013 0.000 0.848 44 P CB 0.127 31.819 31.700 -0.014 0.000 0.787 45 N N -0.748 117.943 118.700 -0.015 0.000 2.518 45 N HA 0.336 5.076 4.740 0.000 0.000 0.284 45 N C -0.094 175.410 175.510 -0.011 0.000 1.230 45 N CA -0.312 52.731 53.050 -0.012 0.000 0.941 45 N CB 1.755 40.233 38.487 -0.014 0.000 1.219 45 N HN -0.003 nan 8.380 nan 0.000 0.560 46 S N -0.884 114.812 115.700 -0.006 0.000 3.081 46 S HA 0.785 5.255 4.470 0.000 0.000 0.316 46 S C -1.560 173.042 174.600 0.003 0.000 1.089 46 S CA 0.312 58.510 58.200 -0.003 0.000 0.897 46 S CB 0.423 63.623 63.200 -0.001 0.000 1.358 46 S HN 0.960 nan 8.310 nan 0.000 0.678 47 A N 0.343 123.167 122.820 0.007 0.000 2.434 47 A HA -0.076 4.244 4.320 0.000 0.000 0.686 47 A C -0.251 177.344 177.584 0.019 0.000 0.138 47 A CA 0.512 52.558 52.037 0.015 0.000 0.027 47 A CB -2.323 16.690 19.000 0.021 0.000 3.972 47 A HN 1.638 nan 8.150 nan 0.000 0.548 48 L N 1.078 122.315 121.223 0.024 0.000 2.313 48 L HA 0.806 5.146 4.340 0.000 0.000 0.282 48 L C 0.566 177.468 176.870 0.053 0.000 1.092 48 L CA -0.730 54.128 54.840 0.029 0.000 0.831 48 L CB 0.469 42.544 42.059 0.026 0.000 1.159 48 L HN 0.672 nan 8.230 nan 0.000 0.442 49 R N 2.503 123.044 120.500 0.068 0.000 2.553 49 R HA 0.538 4.878 4.340 0.000 0.000 0.263 49 R C -0.650 175.737 176.300 0.146 0.000 1.066 49 R CA -0.702 55.480 56.100 0.138 0.000 1.135 49 R CB 0.766 31.156 30.300 0.150 0.000 1.148 49 R HN 0.531 nan 8.270 nan 0.000 0.558 50 K N 0.091 120.607 120.400 0.194 0.000 2.138 50 K HA 0.590 4.910 4.320 0.000 0.000 0.263 50 K C -0.653 176.040 176.600 0.154 0.000 0.965 50 K CA -0.644 55.701 56.287 0.096 0.000 0.868 50 K CB 1.499 33.990 32.500 -0.015 0.000 1.083 50 K HN 0.434 nan 8.250 nan 0.000 0.443 51 V N -2.246 117.738 119.914 0.116 0.000 3.112 51 V HA 0.805 4.925 4.120 0.000 0.000 0.310 51 V C -1.221 174.928 176.094 0.091 0.000 1.364 51 V CA -1.174 61.212 62.300 0.142 0.000 1.058 51 V CB 1.655 33.590 31.823 0.187 0.000 1.079 51 V HN 1.076 nan 8.190 nan 0.000 0.463 52 C N -0.685 118.674 119.300 0.100 0.000 3.218 52 C HA 0.657 5.117 4.460 0.000 0.000 0.420 52 C C -0.668 174.357 174.990 0.058 0.000 0.987 52 C CA -0.745 58.293 59.018 0.034 0.000 1.196 52 C CB 0.642 28.362 27.740 -0.034 0.000 1.576 52 C HN 1.139 nan 8.230 nan 0.000 0.594 53 R N 1.779 122.304 120.500 0.041 0.000 2.537 53 R HA 0.599 4.939 4.340 0.000 0.000 0.280 53 R C -0.395 175.912 176.300 0.012 0.000 1.058 53 R CA -0.007 56.125 56.100 0.053 0.000 1.057 53 R CB 0.948 31.278 30.300 0.050 0.000 0.973 53 R HN 0.687 nan 8.270 nan 0.000 0.438 54 V N 3.553 123.484 119.914 0.029 0.000 2.680 54 V HA 0.338 4.458 4.120 0.000 0.000 0.309 54 V C -0.010 176.093 176.094 0.015 0.000 1.052 54 V CA -0.862 61.443 62.300 0.008 0.000 0.908 54 V CB 1.864 33.688 31.823 0.002 0.000 1.001 54 V HN 0.683 nan 8.190 nan 0.000 0.431 55 R N 3.760 124.264 120.500 0.007 0.000 2.937 55 R HA 0.425 4.765 4.340 0.000 0.000 0.264 55 R C -0.806 175.507 176.300 0.021 0.000 1.334 55 R CA -0.688 55.425 56.100 0.022 0.000 1.516 55 R CB -0.003 30.305 30.300 0.013 0.000 1.187 55 R HN 0.558 nan 8.270 nan 0.000 0.609 56 L N 1.856 123.095 121.223 0.026 0.000 2.558 56 L HA -0.102 4.238 4.340 0.000 0.000 0.301 56 L C 1.995 178.868 176.870 0.006 0.000 1.267 56 L CA 1.028 55.870 54.840 0.003 0.000 0.854 56 L CB 0.337 42.399 42.059 0.004 0.000 1.103 56 L HN 0.655 nan 8.230 nan 0.000 0.522 57 T N -2.149 112.394 114.554 -0.019 0.000 2.996 57 T HA -0.178 4.172 4.350 0.000 0.000 0.271 57 T C 0.819 175.505 174.700 -0.024 0.000 1.126 57 T CA 1.411 63.499 62.100 -0.019 0.000 1.103 57 T CB -0.932 67.918 68.868 -0.030 0.000 0.870 57 T HN 0.784 nan 8.240 nan 0.000 0.528 58 N N 0.068 118.745 118.700 -0.039 0.000 2.321 58 N HA 0.427 5.167 4.740 0.000 0.000 0.242 58 N C 1.493 177.029 175.510 0.043 0.000 1.141 58 N CA -0.197 52.812 53.050 -0.070 0.000 0.864 58 N CB 0.381 38.728 38.487 -0.233 0.000 1.100 58 N HN 0.378 nan 8.380 nan 0.000 0.510 59 G N 1.228 110.084 108.800 0.095 0.000 2.609 59 G HA2 -0.364 3.596 3.960 0.000 0.000 0.235 59 G HA3 -0.364 3.596 3.960 0.000 0.000 0.235 59 G C 0.031 175.082 174.900 0.253 0.000 1.177 59 G CA 0.087 45.283 45.100 0.160 0.000 0.707 59 G HN 0.349 nan 8.290 nan 0.000 0.513 60 F N 3.521 123.473 119.950 0.003 0.000 2.473 60 F HA 0.245 4.772 4.527 0.000 0.000 0.405 60 F C 1.249 177.054 175.800 0.008 0.000 0.988 60 F CA 0.195 58.201 58.000 0.011 0.000 1.096 60 F CB -0.039 38.969 39.000 0.014 0.000 0.944 60 F HN 0.287 nan 8.300 nan 0.000 0.530 61 E N 1.551 121.809 120.200 0.097 0.000 2.319 61 E HA 0.604 4.954 4.350 0.000 0.000 0.268 61 E C -0.871 175.774 176.600 0.075 0.000 1.050 61 E CA -0.608 55.831 56.400 0.065 0.000 0.878 61 E CB 2.175 31.893 29.700 0.030 0.000 1.066 61 E HN 0.415 nan 8.360 nan 0.000 0.406 62 V N 1.510 121.477 119.914 0.087 0.000 2.946 62 V HA 0.085 4.205 4.120 0.000 0.000 0.258 62 V C -1.051 175.123 176.094 0.134 0.000 1.726 62 V CA -0.587 61.792 62.300 0.132 0.000 0.940 62 V CB 2.071 34.032 31.823 0.230 0.000 1.309 62 V HN 0.745 nan 8.190 nan 0.000 0.458 63 T N 3.973 118.617 114.554 0.150 0.000 2.817 63 T HA 0.615 4.965 4.350 0.000 0.000 0.293 63 T C -0.099 174.713 174.700 0.187 0.000 0.964 63 T CA 0.797 62.985 62.100 0.148 0.000 1.085 63 T CB 0.864 69.819 68.868 0.145 0.000 0.921 63 T HN 1.392 nan 8.240 nan 0.000 0.502 64 S N 3.826 119.621 115.700 0.157 0.000 2.638 64 S HA 0.529 4.999 4.470 0.000 0.000 0.298 64 S C -1.165 173.518 174.600 0.140 0.000 1.111 64 S CA -0.764 57.546 58.200 0.183 0.000 1.027 64 S CB 0.792 64.069 63.200 0.128 0.000 1.064 64 S HN 0.700 nan 8.310 nan 0.000 0.525 65 Y N 3.360 123.622 120.300 -0.063 0.000 2.304 65 Y HA 0.520 5.070 4.550 0.000 0.000 0.328 65 Y C -0.051 175.513 175.900 -0.561 0.000 1.123 65 Y CA -1.015 56.950 58.100 -0.224 0.000 1.218 65 Y CB 0.559 38.920 38.460 -0.166 0.000 1.207 65 Y HN 0.601 nan 8.280 nan 0.000 0.495 66 I N 6.692 126.741 120.570 -0.868 0.000 2.682 66 I HA 0.266 4.436 4.170 0.000 0.000 0.302 66 I C 1.072 176.680 176.117 -0.849 0.000 1.180 66 I CA -0.525 60.350 61.300 -0.709 0.000 1.146 66 I CB -0.384 37.455 38.000 -0.269 0.000 1.756 66 I HN 0.813 nan 8.210 nan 0.000 0.559 67 G N 1.800 109.903 108.800 -1.161 0.000 2.825 67 G HA2 0.391 4.351 3.960 0.000 0.000 0.241 67 G HA3 0.391 4.351 3.960 0.000 0.000 0.241 67 G C 0.367 175.292 174.900 0.042 0.000 1.239 67 G CA 0.664 45.559 45.100 -0.342 0.000 0.859 67 G HN 0.805 nan 8.290 nan 0.000 0.598 68 G N -0.845 108.014 108.800 0.099 0.000 2.539 68 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 68 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 68 G C -0.140 174.725 174.900 -0.057 0.000 1.258 68 G CA -0.083 45.003 45.100 -0.024 0.000 0.846 68 G HN 0.711 nan 8.290 nan 0.000 0.647 69 E N 0.218 120.348 120.200 -0.116 0.000 2.422 69 E HA 0.453 4.803 4.350 0.000 0.000 0.267 69 E C 0.703 177.280 176.600 -0.039 0.000 1.466 69 E CA 0.480 56.841 56.400 -0.064 0.000 1.767 69 E CB -0.089 29.560 29.700 -0.086 0.000 1.471 69 E HN 1.476 nan 8.360 nan 0.000 0.446 70 G N 1.802 110.593 108.800 -0.015 0.000 1.787 70 G HA2 -0.017 3.943 3.960 0.000 0.000 0.235 70 G HA3 -0.017 3.943 3.960 0.000 0.000 0.235 70 G C -0.864 174.038 174.900 0.004 0.000 1.736 70 G CA -0.985 44.109 45.100 -0.009 0.000 0.927 70 G HN 0.356 nan 8.290 nan 0.000 0.646 71 H N 1.186 120.240 119.070 -0.026 0.000 2.534 71 H HA 0.790 5.346 4.556 0.000 0.000 0.364 71 H C 0.358 175.676 175.328 -0.017 0.000 1.328 71 H CA -0.187 55.844 56.048 -0.028 0.000 1.415 71 H CB 1.638 31.381 29.762 -0.031 0.000 1.573 71 H HN 0.347 nan 8.280 nan 0.000 0.601 72 N N 1.305 119.765 118.700 -0.401 0.000 2.566 72 N HA 0.021 4.761 4.740 0.000 0.000 0.221 72 N C -1.637 173.843 175.510 -0.050 0.000 1.363 72 N CA -0.089 52.717 53.050 -0.407 0.000 1.517 72 N CB 0.210 38.571 38.487 -0.211 0.000 1.312 72 N HN 0.548 nan 8.380 nan 0.000 0.601 73 L N 0.653 122.003 121.223 0.213 0.000 2.344 73 L HA 0.505 4.845 4.340 0.000 0.000 0.272 73 L C 0.626 177.585 176.870 0.149 0.000 1.035 73 L CA -0.471 54.458 54.840 0.148 0.000 0.807 73 L CB 1.888 44.018 42.059 0.119 0.000 1.237 73 L HN 0.050 nan 8.230 nan 0.000 0.442 74 Q N 0.718 120.564 119.800 0.078 0.000 2.286 74 Q HA 0.219 4.559 4.340 0.000 0.000 0.250 74 Q C 0.065 176.076 176.000 0.019 0.000 1.021 74 Q CA -0.543 55.299 55.803 0.066 0.000 0.930 74 Q CB 1.725 30.507 28.738 0.073 0.000 1.266 74 Q HN 0.624 nan 8.270 nan 0.000 0.491 75 E N -0.062 120.142 120.200 0.007 0.000 2.526 75 E HA -0.088 4.262 4.350 0.000 0.000 0.198 75 E C 0.355 176.791 176.600 -0.274 0.000 1.091 75 E CA 0.411 56.745 56.400 -0.109 0.000 0.880 75 E CB 0.216 29.866 29.700 -0.084 0.000 0.873 75 E HN 0.386 nan 8.360 nan 0.000 0.527 76 H N -1.365 117.698 119.070 -0.013 0.000 3.787 76 H HA 0.061 4.617 4.556 0.000 0.000 0.262 76 H C 0.434 175.759 175.328 -0.005 0.000 1.181 76 H CA 0.182 56.224 56.048 -0.009 0.000 1.159 76 H CB 0.723 30.480 29.762 -0.008 0.000 1.563 76 H HN 0.057 nan 8.280 nan 0.000 0.699 77 S N 1.576 117.330 115.700 0.090 0.000 2.558 77 S HA 0.138 4.608 4.470 0.000 0.000 0.291 77 S C 0.534 175.156 174.600 0.037 0.000 1.306 77 S CA -0.379 57.856 58.200 0.057 0.000 1.056 77 S CB 1.255 64.482 63.200 0.044 0.000 0.836 77 S HN 0.029 nan 8.310 nan 0.000 0.504 78 V N 4.446 124.379 119.914 0.032 0.000 2.364 78 V HA 0.399 4.519 4.120 0.000 0.000 0.272 78 V C 0.346 176.450 176.094 0.016 0.000 1.036 78 V CA -0.686 61.627 62.300 0.021 0.000 0.880 78 V CB -0.138 31.696 31.823 0.019 0.000 0.991 78 V HN 0.881 nan 8.190 nan 0.000 0.460 79 I N 3.636 124.212 120.570 0.011 0.000 3.619 79 I HA 0.776 4.946 4.170 0.000 0.000 0.284 79 I C -0.702 175.418 176.117 0.006 0.000 1.240 79 I CA -1.384 59.924 61.300 0.014 0.000 1.016 79 I CB 1.258 39.269 38.000 0.018 0.000 1.374 79 I HN 0.370 nan 8.210 nan 0.000 0.553 80 L N 1.667 122.897 121.223 0.012 0.000 2.457 80 L HA 0.563 4.903 4.340 0.000 0.000 0.266 80 L C -0.788 176.086 176.870 0.006 0.000 0.979 80 L CA -0.114 54.726 54.840 0.000 0.000 0.857 80 L CB 0.947 43.008 42.059 0.003 0.000 1.213 80 L HN 0.539 nan 8.230 nan 0.000 0.418 81 I N 4.024 124.572 120.570 -0.036 0.000 2.754 81 I HA 0.118 4.288 4.170 0.000 0.000 0.285 81 I C 1.010 177.113 176.117 -0.024 0.000 1.166 81 I CA 0.461 61.725 61.300 -0.060 0.000 1.417 81 I CB 1.124 38.967 38.000 -0.261 0.000 1.382 81 I HN 0.792 nan 8.210 nan 0.000 0.588 82 R N 3.313 123.856 120.500 0.072 0.000 2.580 82 R HA 0.425 4.766 4.340 0.000 0.000 0.169 82 R C 0.546 176.972 176.300 0.211 0.000 1.399 82 R CA 0.559 56.719 56.100 0.100 0.000 1.206 82 R CB 0.760 31.110 30.300 0.084 0.000 1.215 82 R HN 0.849 nan 8.270 nan 0.000 0.486 83 G N -1.132 107.867 108.800 0.333 0.000 2.455 83 G HA2 0.295 4.255 3.960 0.000 0.000 0.223 83 G HA3 0.295 4.255 3.960 0.000 0.000 0.223 83 G C -0.877 174.149 174.900 0.209 0.000 1.226 83 G CA -0.199 45.123 45.100 0.370 0.000 0.948 83 G HN 0.821 nan 8.290 nan 0.000 0.478 84 G N 0.465 109.318 108.800 0.089 0.000 2.505 84 G HA2 0.209 4.169 3.960 0.000 0.000 0.191 84 G HA3 0.209 4.169 3.960 0.000 0.000 0.191 84 G C 0.472 175.395 174.900 0.040 0.000 0.542 84 G CA 1.393 46.524 45.100 0.052 0.000 0.917 84 G HN 1.499 nan 8.290 nan 0.000 0.336 85 R N 0.048 120.525 120.500 -0.039 0.000 2.896 85 R HA 0.624 4.964 4.340 0.000 0.000 0.283 85 R C -0.326 175.953 176.300 -0.035 0.000 1.201 85 R CA -0.363 55.697 56.100 -0.068 0.000 1.178 85 R CB 0.726 30.962 30.300 -0.107 0.000 1.152 85 R HN 0.519 nan 8.270 nan 0.000 0.590 86 V N 0.791 120.661 119.914 -0.072 0.000 2.686 86 V HA 0.141 4.261 4.120 0.000 0.000 0.306 86 V C 0.431 176.459 176.094 -0.109 0.000 1.065 86 V CA -0.857 61.373 62.300 -0.117 0.000 0.894 86 V CB 1.574 33.251 31.823 -0.245 0.000 1.004 86 V HN 0.903 nan 8.190 nan 0.000 0.424 87 K N 2.964 123.308 120.400 -0.093 0.000 1.965 87 K HA -0.084 4.237 4.320 0.000 0.000 0.214 87 K C 1.427 177.978 176.600 -0.083 0.000 1.042 87 K CA 2.079 58.321 56.287 -0.074 0.000 0.950 87 K CB -0.289 32.178 32.500 -0.055 0.000 0.733 87 K HN 0.686 nan 8.250 nan 0.000 0.441 88 D N -0.004 120.342 120.400 -0.090 0.000 2.244 88 D HA -0.163 4.477 4.640 0.000 0.000 0.197 88 D C -0.122 176.123 176.300 -0.091 0.000 1.006 88 D CA 0.976 54.925 54.000 -0.084 0.000 0.888 88 D CB -0.013 40.733 40.800 -0.089 0.000 0.912 88 D HN 0.103 nan 8.370 nan 0.000 0.452 89 L N 1.826 122.978 121.223 -0.119 0.000 2.283 89 L HA 0.318 4.658 4.340 0.000 0.000 0.281 89 L C -2.189 174.633 176.870 -0.081 0.000 1.033 89 L CA -1.842 52.937 54.840 -0.102 0.000 0.848 89 L CB 0.848 42.829 42.059 -0.129 0.000 1.226 89 L HN -0.145 nan 8.230 nan 0.000 0.429 90 P HA 0.167 nan 4.420 nan 0.000 0.274 90 P C 0.841 178.114 177.300 -0.046 0.000 1.231 90 P CA 0.416 63.482 63.100 -0.055 0.000 0.790 90 P CB 1.469 33.139 31.700 -0.050 0.000 0.951 91 G N 1.255 110.030 108.800 -0.043 0.000 2.270 91 G HA2 -0.258 3.702 3.960 0.000 0.000 0.268 91 G HA3 -0.258 3.702 3.960 0.000 0.000 0.268 91 G C 0.181 175.073 174.900 -0.013 0.000 0.982 91 G CA 0.321 45.404 45.100 -0.028 0.000 0.628 91 G HN 0.517 nan 8.290 nan 0.000 0.544 92 V N 2.225 122.127 119.914 -0.020 0.000 2.174 92 V HA 0.324 4.444 4.120 0.000 0.000 0.259 92 V C 1.266 177.343 176.094 -0.030 0.000 1.261 92 V CA 0.405 62.712 62.300 0.011 0.000 1.137 92 V CB 0.062 31.891 31.823 0.010 0.000 1.290 92 V HN 0.577 nan 8.190 nan 0.000 0.486 93 R N 0.810 121.246 120.500 -0.106 0.000 3.179 93 R HA 0.475 4.815 4.340 0.000 0.000 0.317 93 R C -0.847 175.172 176.300 -0.468 0.000 1.331 93 R CA -0.272 55.666 56.100 -0.269 0.000 1.184 93 R CB -0.025 30.057 30.300 -0.364 0.000 1.408 93 R HN 0.432 nan 8.270 nan 0.000 0.598 94 Y N -0.831 119.529 120.300 0.100 0.000 2.705 94 Y HA 0.458 5.008 4.550 0.000 0.000 0.332 94 Y C -0.650 175.378 175.900 0.213 0.000 1.221 94 Y CA -1.454 56.727 58.100 0.135 0.000 1.059 94 Y CB 1.531 40.054 38.460 0.106 0.000 1.298 94 Y HN 0.111 nan 8.280 nan 0.000 0.459 95 H N -0.033 119.230 119.070 0.322 0.000 2.954 95 H HA 0.385 4.941 4.556 0.000 0.000 0.361 95 H C -1.291 174.109 175.328 0.120 0.000 1.122 95 H CA -0.620 55.560 56.048 0.220 0.000 1.217 95 H CB 2.096 31.982 29.762 0.206 0.000 1.776 95 H HN 0.677 nan 8.280 nan 0.000 0.533 96 T N 1.499 116.221 114.554 0.281 0.000 2.794 96 T HA 0.321 4.671 4.350 0.000 0.000 0.296 96 T C 0.452 175.331 174.700 0.297 0.000 0.949 96 T CA -0.761 61.464 62.100 0.209 0.000 1.101 96 T CB 0.469 69.374 68.868 0.062 0.000 0.905 96 T HN 0.260 nan 8.240 nan 0.000 0.516 97 V N 4.883 124.883 119.914 0.143 0.000 2.617 97 V HA 0.087 4.207 4.120 0.000 0.000 0.304 97 V C 1.129 177.265 176.094 0.069 0.000 1.040 97 V CA -0.022 62.318 62.300 0.068 0.000 1.149 97 V CB -0.330 31.508 31.823 0.024 0.000 0.914 97 V HN 0.790 nan 8.190 nan 0.000 0.487 98 R N 4.064 124.591 120.500 0.046 0.000 2.196 98 R HA 0.467 4.807 4.340 0.000 0.000 0.340 98 R C 1.007 177.330 176.300 0.037 0.000 1.043 98 R CA 0.535 56.675 56.100 0.067 0.000 0.883 98 R CB 0.833 31.198 30.300 0.109 0.000 1.078 98 R HN 1.141 nan 8.270 nan 0.000 0.462 99 G N 1.140 109.962 108.800 0.037 0.000 2.135 99 G HA2 -0.173 3.787 3.960 0.000 0.000 0.183 99 G HA3 -0.173 3.787 3.960 0.000 0.000 0.183 99 G C -0.254 174.654 174.900 0.014 0.000 1.004 99 G CA -0.102 45.012 45.100 0.024 0.000 0.677 99 G HN 0.810 nan 8.290 nan 0.000 0.512 100 A N -0.628 122.202 122.820 0.016 0.000 2.435 100 A HA 1.011 5.331 4.320 0.000 0.000 0.304 100 A C 0.757 178.348 177.584 0.012 0.000 1.064 100 A CA 0.340 52.383 52.037 0.011 0.000 0.727 100 A CB 1.343 20.348 19.000 0.008 0.000 1.284 100 A HN 1.491 nan 8.150 nan 0.000 0.415 101 L N 0.374 121.602 121.223 0.008 0.000 6.223 101 L HA -0.330 4.010 4.340 0.000 0.000 0.053 101 L C 1.113 177.989 176.870 0.011 0.000 2.244 101 L CA 2.485 57.330 54.840 0.008 0.000 1.647 101 L CB -1.201 40.862 42.059 0.008 0.000 2.769 101 L HN 0.875 nan 8.230 nan 0.000 1.016 102 D N -1.248 119.161 120.400 0.014 0.000 2.348 102 D HA 0.095 4.735 4.640 0.000 0.000 0.211 102 D C 0.623 176.933 176.300 0.018 0.000 0.998 102 D CA 0.709 54.718 54.000 0.016 0.000 0.873 102 D CB -0.076 40.736 40.800 0.020 0.000 0.925 102 D HN 0.438 nan 8.370 nan 0.000 0.524 103 C N 1.967 121.280 119.300 0.022 0.000 2.627 103 C HA 0.278 4.738 4.460 0.000 0.000 0.404 103 C C 2.005 177.009 174.990 0.024 0.000 1.340 103 C CA -0.294 58.741 59.018 0.028 0.000 1.758 103 C CB -1.091 26.672 27.740 0.038 0.000 2.501 103 C HN 0.418 nan 8.230 nan 0.000 0.588 104 S N 5.542 121.252 115.700 0.017 0.000 2.154 104 S HA 0.600 5.070 4.470 0.000 0.000 0.154 104 S C 0.580 175.197 174.600 0.027 0.000 1.392 104 S CA 0.445 58.652 58.200 0.011 0.000 2.418 104 S CB -0.635 62.559 63.200 -0.010 0.000 0.325 104 S HN 2.084 nan 8.310 nan 0.000 0.348 105 G N -0.263 108.554 108.800 0.028 0.000 2.405 105 G HA2 0.431 4.391 3.960 0.000 0.000 0.303 105 G HA3 0.431 4.391 3.960 0.000 0.000 0.303 105 G C -0.640 174.284 174.900 0.041 0.000 1.644 105 G CA -0.543 44.592 45.100 0.058 0.000 0.899 105 G HN 1.602 nan 8.290 nan 0.000 0.667 106 V N -0.626 119.322 119.914 0.056 0.000 2.872 106 V HA 0.391 4.511 4.120 0.000 0.000 0.302 106 V C 0.109 176.196 176.094 -0.012 0.000 1.166 106 V CA -0.072 62.221 62.300 -0.011 0.000 1.298 106 V CB 0.179 31.942 31.823 -0.100 0.000 0.894 106 V HN 0.777 nan 8.190 nan 0.000 0.509 107 K N 2.278 122.659 120.400 -0.031 0.000 2.166 107 K HA 0.606 4.926 4.320 0.000 0.000 0.245 107 K C 0.147 176.730 176.600 -0.029 0.000 0.967 107 K CA -0.072 56.201 56.287 -0.023 0.000 0.863 107 K CB 0.834 33.319 32.500 -0.024 0.000 1.107 107 K HN 0.837 nan 8.250 nan 0.000 0.436 108 D N -0.580 119.809 120.400 -0.019 0.000 3.059 108 D HA -0.190 4.450 4.640 0.000 0.000 0.213 108 D C -0.583 175.703 176.300 -0.023 0.000 1.144 108 D CA 0.906 54.895 54.000 -0.019 0.000 0.975 108 D CB -0.450 40.337 40.800 -0.022 0.000 1.125 108 D HN 0.243 nan 8.370 nan 0.000 0.412 109 R N 0.620 121.104 120.500 -0.027 0.000 2.267 109 R HA 0.252 4.592 4.340 0.000 0.000 0.319 109 R C 1.041 177.342 176.300 0.002 0.000 1.067 109 R CA 0.141 56.222 56.100 -0.031 0.000 0.936 109 R CB 0.734 30.997 30.300 -0.062 0.000 1.006 109 R HN 0.290 nan 8.270 nan 0.000 0.452 110 K N 1.631 122.033 120.400 0.003 0.000 2.374 110 K HA 0.130 4.450 4.320 0.000 0.000 0.202 110 K C 0.096 176.712 176.600 0.026 0.000 1.040 110 K CA 0.156 56.452 56.287 0.015 0.000 1.085 110 K CB 0.911 33.416 32.500 0.008 0.000 0.873 110 K HN 0.449 nan 8.250 nan 0.000 0.539 111 Q N 0.325 120.145 119.800 0.033 0.000 2.312 111 Q HA 0.488 4.828 4.340 0.000 0.000 0.263 111 Q C -0.536 175.521 176.000 0.095 0.000 0.995 111 Q CA -0.572 55.261 55.803 0.049 0.000 0.853 111 Q CB 2.034 30.794 28.738 0.038 0.000 1.300 111 Q HN 0.219 nan 8.270 nan 0.000 0.448 112 A N 2.048 124.924 122.820 0.092 0.000 2.578 112 A HA -0.255 4.065 4.320 0.000 0.000 0.298 112 A C 0.968 178.640 177.584 0.147 0.000 1.472 112 A CA 0.857 52.964 52.037 0.116 0.000 0.734 112 A CB -1.208 17.899 19.000 0.179 0.000 1.091 112 A HN 0.929 nan 8.150 nan 0.000 0.426 113 R N 0.162 120.718 120.500 0.092 0.000 2.120 113 R HA -0.110 4.230 4.340 0.000 0.000 0.234 113 R C 2.361 178.694 176.300 0.054 0.000 1.123 113 R CA 1.498 57.651 56.100 0.087 0.000 0.975 113 R CB -0.221 30.110 30.300 0.052 0.000 0.866 113 R HN 0.719 nan 8.270 nan 0.000 0.446 114 S N 1.096 116.805 115.700 0.014 0.000 2.377 114 S HA -0.157 4.313 4.470 0.000 0.000 0.224 114 S C 0.760 175.312 174.600 -0.080 0.000 1.042 114 S CA 1.369 59.553 58.200 -0.028 0.000 1.086 114 S CB -0.127 63.049 63.200 -0.040 0.000 0.995 114 S HN 0.321 nan 8.310 nan 0.000 0.428 115 K N 0.483 120.782 120.400 -0.168 0.000 2.276 115 K HA 0.318 4.639 4.320 0.000 0.000 0.259 115 K C -0.613 175.776 176.600 -0.352 0.000 1.001 115 K CA -0.184 55.830 56.287 -0.455 0.000 0.927 115 K CB 0.094 32.090 32.500 -0.841 0.000 0.969 115 K HN 0.233 nan 8.250 nan 0.000 0.490 116 Y N -1.794 118.493 120.300 -0.020 0.000 2.501 116 Y HA -0.215 4.335 4.550 0.000 0.000 0.028 116 Y C 0.726 176.625 175.900 -0.001 0.000 1.696 116 Y CA 0.644 58.742 58.100 -0.003 0.000 1.423 116 Y CB -1.115 37.347 38.460 0.003 0.000 2.068 116 Y HN 0.830 nan 8.280 nan 0.000 0.253 117 G N 0.356 109.263 108.800 0.179 0.000 2.807 117 G HA2 0.579 4.539 3.960 0.000 0.000 0.316 117 G HA3 0.579 4.539 3.960 0.000 0.000 0.316 117 G C -1.058 173.887 174.900 0.075 0.000 0.900 117 G CA 0.095 45.250 45.100 0.091 0.000 1.499 117 G HN 1.357 nan 8.290 nan 0.000 0.484 118 V N -0.150 119.805 119.914 0.069 0.000 2.789 118 V HA 0.676 4.797 4.120 0.000 0.000 0.300 118 V C -0.849 175.268 176.094 0.038 0.000 1.184 118 V CA -1.556 60.775 62.300 0.051 0.000 0.930 118 V CB 1.372 33.233 31.823 0.063 0.000 1.041 118 V HN 0.715 nan 8.190 nan 0.000 0.430 119 K N 3.489 123.903 120.400 0.025 0.000 2.575 119 K HA 0.779 5.099 4.320 0.000 0.000 0.236 119 K C -0.225 176.383 176.600 0.014 0.000 0.976 119 K CA -0.742 55.556 56.287 0.018 0.000 0.985 119 K CB 1.868 34.376 32.500 0.013 0.000 1.198 119 K HN 0.994 nan 8.250 nan 0.000 0.464 120 R N 1.951 122.460 120.500 0.015 0.000 1.602 120 R HA -0.122 4.218 4.340 0.000 0.000 0.389 120 R C -2.123 174.183 176.300 0.011 0.000 1.286 120 R CA 0.103 56.210 56.100 0.012 0.000 1.170 120 R CB -0.477 29.828 30.300 0.008 0.000 3.387 120 R HN 0.708 nan 8.270 nan 0.000 0.484 121 P HA -0.068 nan 4.420 nan 0.000 0.291 121 P C -0.473 176.830 177.300 0.005 0.000 1.287 121 P CA 0.163 63.268 63.100 0.008 0.000 0.767 121 P CB 0.216 31.921 31.700 0.008 0.000 1.290 122 K N -0.635 119.767 120.400 0.003 0.000 2.914 122 K HA 0.341 4.661 4.320 0.000 0.000 0.246 122 K C 0.702 177.304 176.600 0.002 0.000 0.949 122 K CA 0.102 56.391 56.287 0.002 0.000 1.136 122 K CB -1.226 31.275 32.500 0.001 0.000 0.976 122 K HN 0.579 nan 8.250 nan 0.000 0.473 123 A N 0.000 122.822 122.820 0.003 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.039 52.037 0.003 0.000 0.836 123 A CB 0.000 19.001 19.000 0.002 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486