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 2z4m_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 -1.620 112.934 114.554 0.000 0.000 2.854 2 T HA 0.276 4.626 4.350 0.000 0.000 0.336 2 T C 1.575 176.275 174.700 0.000 0.000 1.095 2 T CA 0.412 62.512 62.100 0.000 0.000 1.118 2 T CB 0.408 69.276 68.868 0.000 0.000 1.025 2 T HN 0.739 nan 8.240 nan 0.000 0.549 3 V N 3.227 123.142 119.914 0.000 0.000 2.215 3 V HA -0.306 3.814 4.120 0.000 0.000 0.249 3 V C 2.718 178.812 176.094 0.000 0.000 1.054 3 V CA 2.656 64.957 62.300 0.000 0.000 1.012 3 V CB -1.496 30.327 31.823 0.000 0.000 0.639 3 V HN 0.940 nan 8.190 nan 0.000 0.448 4 N N 0.031 118.732 118.700 0.000 0.000 2.073 4 N HA -0.288 4.452 4.740 0.000 0.000 0.199 4 N C 1.772 177.282 175.510 0.000 0.000 1.023 4 N CA 2.189 55.239 53.050 0.000 0.000 0.880 4 N CB -0.500 37.988 38.487 0.000 0.000 1.052 4 N HN 0.628 nan 8.380 nan 0.000 0.449 5 Q N 0.140 119.940 119.800 0.000 0.000 1.998 5 Q HA -0.185 4.155 4.340 0.000 0.000 0.209 5 Q C 2.192 178.192 176.000 0.001 0.000 1.002 5 Q CA 1.661 57.465 55.803 0.000 0.000 0.858 5 Q CB -0.537 28.201 28.738 0.000 0.000 0.932 5 Q HN 0.443 nan 8.270 nan 0.000 0.416 6 L N 0.297 121.520 121.223 0.001 0.000 2.079 6 L HA -0.197 4.143 4.340 0.000 0.000 0.210 6 L C 2.457 179.327 176.870 0.001 0.000 1.081 6 L CA 0.801 55.641 54.840 0.001 0.000 0.752 6 L CB -0.832 41.227 42.059 0.001 0.000 0.896 6 L HN 0.109 nan 8.230 nan 0.000 0.433 7 V N 0.040 119.955 119.914 0.001 0.000 2.392 7 V HA -0.273 3.847 4.120 0.000 0.000 0.249 7 V C 2.471 178.566 176.094 0.001 0.000 1.059 7 V CA 1.896 64.197 62.300 0.001 0.000 1.051 7 V CB -0.739 31.085 31.823 0.001 0.000 0.658 7 V HN 0.471 nan 8.190 nan 0.000 0.455 8 R N -0.209 120.292 120.500 0.001 0.000 2.223 8 R HA 0.141 4.481 4.340 0.000 0.000 0.198 8 R C 0.778 177.079 176.300 0.001 0.000 0.984 8 R CA 0.284 56.384 56.100 0.001 0.000 1.018 8 R CB 0.204 30.505 30.300 0.001 0.000 0.945 8 R HN 0.179 nan 8.270 nan 0.000 0.479 9 K N 0.634 121.035 120.400 0.001 0.000 2.950 9 K HA 0.268 4.588 4.320 0.000 0.000 0.199 9 K C -2.798 173.803 176.600 0.001 0.000 1.144 9 K CA -2.205 54.083 56.287 0.001 0.000 0.983 9 K CB 0.910 33.410 32.500 0.001 0.000 1.187 9 K HN -0.207 nan 8.250 nan 0.000 0.595 10 P HA -0.003 nan 4.420 nan 0.000 0.272 10 P C -0.478 176.822 177.300 0.001 0.000 1.239 10 P CA -0.135 62.965 63.100 0.001 0.000 0.807 10 P CB 0.503 32.204 31.700 0.001 0.000 0.951 11 R N 0.353 120.854 120.500 0.001 0.000 2.543 11 R HA 0.454 4.794 4.340 0.000 0.000 0.277 11 R C 0.002 176.303 176.300 0.001 0.000 1.074 11 R CA -0.203 55.897 56.100 0.001 0.000 1.076 11 R CB -0.415 29.886 30.300 0.001 0.000 0.993 11 R HN 0.480 nan 8.270 nan 0.000 0.459 12 A N 4.232 127.053 122.820 0.001 0.000 2.292 12 A HA 0.458 4.778 4.320 0.000 0.000 0.319 12 A C 0.615 178.200 177.584 0.002 0.000 1.206 12 A CA -0.773 51.265 52.037 0.002 0.000 0.835 12 A CB 0.787 19.788 19.000 0.002 0.000 1.164 12 A HN 0.573 nan 8.150 nan 0.000 0.505 13 R N 1.717 122.218 120.500 0.002 0.000 0.815 13 R HA 0.390 4.730 4.340 0.000 0.000 0.063 13 R C 0.350 176.652 176.300 0.002 0.000 0.638 13 R CA 0.320 56.421 56.100 0.002 0.000 2.117 13 R CB -0.795 29.506 30.300 0.002 0.000 0.568 13 R HN 0.849 nan 8.270 nan 0.000 0.775 14 K N -0.944 119.458 120.400 0.003 0.000 2.826 14 K HA 0.121 4.441 4.320 0.000 0.000 0.292 14 K C -1.028 175.574 176.600 0.004 0.000 0.946 14 K CA -0.137 56.152 56.287 0.003 0.000 0.717 14 K CB 0.304 32.806 32.500 0.003 0.000 1.366 14 K HN 0.255 nan 8.250 nan 0.000 0.357 15 V N -1.988 117.929 119.914 0.005 0.000 3.829 15 V HA 0.493 4.613 4.120 0.000 0.000 0.578 15 V C 0.240 176.339 176.094 0.007 0.000 1.802 15 V CA -0.378 61.926 62.300 0.007 0.000 2.505 15 V CB 0.334 32.162 31.823 0.008 0.000 1.157 15 V HN 0.942 nan 8.190 nan 0.000 0.649 16 A N 2.244 125.067 122.820 0.005 0.000 2.500 16 A HA 0.227 4.547 4.320 0.000 0.000 0.281 16 A C 1.027 178.616 177.584 0.007 0.000 1.092 16 A CA 0.627 52.667 52.037 0.005 0.000 0.909 16 A CB -0.461 18.541 19.000 0.003 0.000 0.958 16 A HN 0.950 nan 8.150 nan 0.000 0.535 17 K N 2.396 122.801 120.400 0.010 0.000 2.234 17 K HA 0.315 4.635 4.320 0.000 0.000 0.251 17 K C 0.551 177.159 176.600 0.014 0.000 1.011 17 K CA 0.190 56.486 56.287 0.015 0.000 0.889 17 K CB -0.092 32.419 32.500 0.019 0.000 1.011 17 K HN 0.487 nan 8.250 nan 0.000 0.505 18 S N -0.371 115.341 115.700 0.021 0.000 2.548 18 S HA 0.030 4.500 4.470 0.000 0.000 0.277 18 S C 0.746 175.353 174.600 0.012 0.000 1.315 18 S CA -0.402 57.810 58.200 0.020 0.000 1.050 18 S CB -0.071 63.149 63.200 0.034 0.000 0.918 18 S HN 0.721 nan 8.310 nan 0.000 0.497 19 N N 2.065 120.761 118.700 -0.006 0.000 2.512 19 N HA -0.015 4.725 4.740 0.000 0.000 0.183 19 N C -0.042 175.427 175.510 -0.069 0.000 1.073 19 N CA 0.779 53.808 53.050 -0.035 0.000 0.911 19 N CB 0.087 38.548 38.487 -0.043 0.000 0.964 19 N HN 0.586 nan 8.380 nan 0.000 0.447 20 V N -1.152 118.745 119.914 -0.028 0.000 2.559 20 V HA 0.415 4.535 4.120 0.000 0.000 0.289 20 V C -2.808 173.394 176.094 0.181 0.000 1.036 20 V CA -1.787 60.497 62.300 -0.026 0.000 0.887 20 V CB 1.577 33.337 31.823 -0.105 0.000 1.022 20 V HN -0.043 nan 8.190 nan 0.000 0.442 21 P HA 0.244 nan 4.420 nan 0.000 0.235 21 P C 0.803 178.202 177.300 0.165 0.000 1.765 21 P CA 0.302 63.536 63.100 0.223 0.000 1.034 21 P CB 0.806 32.680 31.700 0.290 0.000 1.984 22 A N 2.363 125.262 122.820 0.132 0.000 2.259 22 A HA 0.151 4.471 4.320 0.000 0.000 0.208 22 A C 0.778 178.263 177.584 -0.166 0.000 1.201 22 A CA -0.137 51.876 52.037 -0.041 0.000 0.824 22 A CB -0.901 18.125 19.000 0.044 0.000 0.838 22 A HN 0.445 nan 8.150 nan 0.000 0.485 23 L N -2.225 118.894 121.223 -0.173 0.000 0.592 23 L HA -0.280 4.060 4.340 0.000 0.000 0.356 23 L C 0.537 177.333 176.870 -0.123 0.000 0.995 23 L CA 1.628 56.344 54.840 -0.206 0.000 1.223 23 L CB -0.764 41.055 42.059 -0.400 0.000 0.013 23 L HN 0.760 nan 8.230 nan 0.000 0.094 24 E N 1.610 121.752 120.200 -0.095 0.000 2.808 24 E HA -0.231 4.119 4.350 0.000 0.000 0.263 24 E C 0.895 177.470 176.600 -0.042 0.000 1.151 24 E CA 1.468 57.831 56.400 -0.061 0.000 0.750 24 E CB -1.290 28.370 29.700 -0.067 0.000 1.357 24 E HN 2.022 nan 8.360 nan 0.000 0.439 25 A N -1.713 121.086 122.820 -0.034 0.000 2.704 25 A HA -0.327 3.993 4.320 0.000 0.000 0.299 25 A C 0.585 178.159 177.584 -0.017 0.000 1.507 25 A CA 1.124 53.152 52.037 -0.015 0.000 0.776 25 A CB -2.429 16.566 19.000 -0.009 0.000 1.027 25 A HN 0.497 nan 8.150 nan 0.000 0.475 26 C N 0.834 120.116 119.300 -0.030 0.000 2.601 26 C HA 0.434 4.894 4.460 0.000 0.000 0.409 26 C C 0.660 175.643 174.990 -0.012 0.000 1.293 26 C CA -0.277 58.723 59.018 -0.029 0.000 2.101 26 C CB 0.457 28.166 27.740 -0.051 0.000 2.639 26 C HN 0.709 nan 8.230 nan 0.000 0.592 27 P HA -0.073 nan 4.420 nan 0.000 0.221 27 P C -0.212 177.092 177.300 0.007 0.000 1.150 27 P CA 1.557 64.659 63.100 0.004 0.000 0.800 27 P CB 0.327 32.027 31.700 -0.000 0.000 0.787 28 Q N -1.318 118.477 119.800 -0.008 0.000 2.403 28 Q HA 0.432 4.772 4.340 0.000 0.000 0.267 28 Q C -1.115 174.864 176.000 -0.034 0.000 0.991 28 Q CA -0.775 55.021 55.803 -0.012 0.000 0.906 28 Q CB 1.607 30.342 28.738 -0.004 0.000 1.422 28 Q HN -0.193 nan 8.270 nan 0.000 0.400 29 K N 1.685 122.053 120.400 -0.053 0.000 2.259 29 K HA 0.509 4.829 4.320 0.000 0.000 0.252 29 K C -0.585 175.983 176.600 -0.053 0.000 0.936 29 K CA -0.755 55.489 56.287 -0.072 0.000 0.810 29 K CB 2.930 35.355 32.500 -0.125 0.000 1.143 29 K HN 0.694 nan 8.250 nan 0.000 0.427 30 R N 0.258 120.734 120.500 -0.041 0.000 2.459 30 R HA 0.563 4.903 4.340 0.000 0.000 0.281 30 R C -0.198 176.090 176.300 -0.021 0.000 1.050 30 R CA -0.245 55.841 56.100 -0.023 0.000 1.055 30 R CB 0.914 31.205 30.300 -0.015 0.000 1.045 30 R HN 0.747 nan 8.270 nan 0.000 0.495 31 G N 0.497 109.292 108.800 -0.007 0.000 2.642 31 G HA2 0.380 4.340 3.960 0.000 0.000 0.293 31 G HA3 0.380 4.340 3.960 0.000 0.000 0.293 31 G C -0.155 174.755 174.900 0.017 0.000 1.341 31 G CA -0.725 44.376 45.100 0.002 0.000 0.916 31 G HN 0.436 nan 8.290 nan 0.000 0.474 32 V N -0.603 119.328 119.914 0.028 0.000 3.174 32 V HA 0.134 4.254 4.120 0.000 0.000 0.254 32 V C 1.204 177.329 176.094 0.052 0.000 1.120 32 V CA 0.563 62.892 62.300 0.048 0.000 1.114 32 V CB -0.569 31.291 31.823 0.061 0.000 0.756 32 V HN 1.138 nan 8.190 nan 0.000 0.467 33 C N 1.288 120.607 119.300 0.031 0.000 1.906 33 C HA -0.196 4.264 4.460 0.000 0.000 0.251 33 C C 1.735 176.719 174.990 -0.009 0.000 0.770 33 C CA 0.627 59.651 59.018 0.010 0.000 3.086 33 C CB -1.614 26.130 27.740 0.007 0.000 1.757 33 C HN 0.685 nan 8.230 nan 0.000 0.296 34 T N 3.031 117.573 114.554 -0.020 0.000 2.755 34 T HA 0.037 4.387 4.350 0.000 0.000 0.251 34 T C 0.842 175.474 174.700 -0.113 0.000 1.044 34 T CA 1.491 63.567 62.100 -0.039 0.000 1.154 34 T CB -0.037 68.823 68.868 -0.014 0.000 0.866 34 T HN 0.765 nan 8.240 nan 0.000 0.416 35 R N 0.789 121.185 120.500 -0.173 0.000 2.740 35 R HA 0.541 4.881 4.340 0.000 0.000 0.273 35 R C -1.876 174.187 176.300 -0.395 0.000 0.998 35 R CA -0.857 55.058 56.100 -0.308 0.000 0.900 35 R CB 1.534 31.578 30.300 -0.427 0.000 1.223 35 R HN 0.132 nan 8.270 nan 0.000 0.466 36 V N 1.103 120.808 119.914 -0.349 0.000 2.398 36 V HA 0.662 4.782 4.120 0.000 0.000 0.286 36 V C -0.937 175.007 176.094 -0.250 0.000 1.026 36 V CA -0.590 61.586 62.300 -0.207 0.000 0.868 36 V CB 1.057 32.881 31.823 0.001 0.000 0.982 36 V HN 0.582 nan 8.190 nan 0.000 0.443 37 Y N 2.440 122.778 120.300 0.063 0.000 2.699 37 Y HA 0.809 5.359 4.550 0.000 0.000 0.326 37 Y C 1.202 177.137 175.900 0.059 0.000 1.141 37 Y CA -0.551 57.582 58.100 0.055 0.000 1.246 37 Y CB 2.162 40.651 38.460 0.049 0.000 1.426 37 Y HN 0.821 nan 8.280 nan 0.000 0.559 38 T N -3.532 111.184 114.554 0.271 0.000 4.381 38 T HA 0.127 4.477 4.350 0.000 0.000 0.309 38 T C -0.220 174.541 174.700 0.101 0.000 0.912 38 T CA -0.257 61.939 62.100 0.159 0.000 0.976 38 T CB -1.239 67.707 68.868 0.130 0.000 1.051 38 T HN 0.723 nan 8.240 nan 0.000 0.447 39 T N 1.448 116.044 114.554 0.072 0.000 2.788 39 T HA 0.358 4.708 4.350 0.000 0.000 0.333 39 T C 0.695 175.393 174.700 -0.002 0.000 1.090 39 T CA 0.480 62.575 62.100 -0.008 0.000 1.094 39 T CB 0.412 69.237 68.868 -0.072 0.000 0.999 39 T HN 0.677 nan 8.240 nan 0.000 0.549 40 T N 0.659 115.200 114.554 -0.021 0.000 2.909 40 T HA 0.546 4.896 4.350 0.000 0.000 0.289 40 T C -2.014 172.662 174.700 -0.040 0.000 1.005 40 T CA -1.542 60.545 62.100 -0.021 0.000 1.084 40 T CB 0.730 69.586 68.868 -0.019 0.000 0.975 40 T HN 0.705 nan 8.240 nan 0.000 0.509 41 P HA 0.200 nan 4.420 nan 0.000 0.296 41 P C 0.551 177.819 177.300 -0.053 0.000 1.295 41 P CA -0.557 62.505 63.100 -0.064 0.000 0.754 41 P CB 0.694 32.355 31.700 -0.065 0.000 1.311 42 K N 0.071 120.439 120.400 -0.055 0.000 3.054 42 K HA -0.009 4.311 4.320 0.000 0.000 0.348 42 K C 1.860 178.440 176.600 -0.034 0.000 1.024 42 K CA 0.740 57.000 56.287 -0.045 0.000 1.316 42 K CB -0.588 31.884 32.500 -0.046 0.000 1.328 42 K HN 0.373 nan 8.250 nan 0.000 0.534 43 K N 1.225 121.607 120.400 -0.030 0.000 1.992 43 K HA 0.001 4.321 4.320 0.000 0.000 0.210 43 K C -0.255 176.333 176.600 -0.020 0.000 1.036 43 K CA 0.566 56.839 56.287 -0.024 0.000 0.946 43 K CB -1.408 31.080 32.500 -0.021 0.000 0.742 43 K HN 0.317 nan 8.250 nan 0.000 0.442 44 P HA -0.158 nan 4.420 nan 0.000 0.216 44 P C -0.450 176.841 177.300 -0.015 0.000 1.150 44 P CA 1.261 64.352 63.100 -0.016 0.000 0.837 44 P CB -0.179 31.512 31.700 -0.015 0.000 0.786 45 N N -0.363 118.325 118.700 -0.020 0.000 2.489 45 N HA 0.358 5.098 4.740 0.000 0.000 0.284 45 N C -0.542 174.956 175.510 -0.020 0.000 1.158 45 N CA -0.486 52.552 53.050 -0.019 0.000 0.965 45 N CB 1.075 39.547 38.487 -0.025 0.000 1.195 45 N HN -0.064 nan 8.380 nan 0.000 0.506 46 S N 0.160 115.851 115.700 -0.014 0.000 2.572 46 S HA 0.808 5.278 4.470 0.000 0.000 0.274 46 S C -1.235 173.363 174.600 -0.004 0.000 1.150 46 S CA -0.204 57.989 58.200 -0.011 0.000 0.944 46 S CB 1.088 64.284 63.200 -0.007 0.000 1.071 46 S HN 0.825 nan 8.310 nan 0.000 0.479 47 A N 3.510 126.330 122.820 -0.001 0.000 4.047 47 A HA 0.593 4.913 4.320 0.000 0.000 0.273 47 A C -2.089 175.507 177.584 0.020 0.000 1.016 47 A CA -0.605 51.440 52.037 0.012 0.000 0.565 47 A CB 0.023 19.033 19.000 0.017 0.000 1.701 47 A HN 0.900 nan 8.150 nan 0.000 0.814 48 L N 0.656 121.903 121.223 0.040 0.000 2.551 48 L HA 0.371 4.711 4.340 0.000 0.000 0.248 48 L C -0.535 176.395 176.870 0.100 0.000 1.509 48 L CA -0.702 54.173 54.840 0.059 0.000 0.842 48 L CB 0.904 43.000 42.059 0.062 0.000 1.087 48 L HN 0.512 nan 8.230 nan 0.000 0.512 49 R N 1.587 122.140 120.500 0.089 0.000 2.473 49 R HA 0.027 4.367 4.340 0.000 0.000 0.315 49 R C -0.002 176.492 176.300 0.324 0.000 0.972 49 R CA 0.325 56.542 56.100 0.196 0.000 1.047 49 R CB -0.233 29.978 30.300 -0.148 0.000 0.932 49 R HN 0.214 nan 8.270 nan 0.000 0.411 50 K N 2.603 123.243 120.400 0.400 0.000 2.336 50 K HA 0.160 4.480 4.320 0.000 0.000 0.290 50 K C -0.190 176.504 176.600 0.156 0.000 1.067 50 K CA -0.181 56.177 56.287 0.117 0.000 0.962 50 K CB 0.483 32.861 32.500 -0.203 0.000 1.008 50 K HN 0.224 nan 8.250 nan 0.000 0.467 51 V N 1.501 121.540 119.914 0.208 0.000 3.240 51 V HA 0.546 4.666 4.120 0.000 0.000 0.306 51 V C -0.197 175.988 176.094 0.152 0.000 1.227 51 V CA -0.985 61.455 62.300 0.234 0.000 1.047 51 V CB 1.676 33.666 31.823 0.278 0.000 1.203 51 V HN 1.001 nan 8.190 nan 0.000 0.471 52 C N 0.171 119.566 119.300 0.158 0.000 3.254 52 C HA 0.587 5.047 4.460 0.000 0.000 0.405 52 C C -0.786 174.252 174.990 0.080 0.000 1.027 52 C CA -0.982 58.066 59.018 0.051 0.000 1.192 52 C CB 0.840 28.589 27.740 0.014 0.000 1.567 52 C HN 0.982 nan 8.230 nan 0.000 0.582 53 R N 2.672 123.179 120.500 0.012 0.000 2.220 53 R HA 0.632 4.972 4.340 0.000 0.000 0.340 53 R C -0.368 175.948 176.300 0.028 0.000 1.076 53 R CA -0.077 56.069 56.100 0.077 0.000 0.920 53 R CB 0.546 30.917 30.300 0.119 0.000 1.062 53 R HN 0.770 nan 8.270 nan 0.000 0.469 54 V N 4.236 124.179 119.914 0.049 0.000 2.834 54 V HA 0.416 4.536 4.120 0.000 0.000 0.313 54 V C 0.309 176.423 176.094 0.034 0.000 1.060 54 V CA -0.844 61.474 62.300 0.031 0.000 0.989 54 V CB 1.720 33.559 31.823 0.027 0.000 1.041 54 V HN 0.669 nan 8.190 nan 0.000 0.459 55 R N 2.325 122.843 120.500 0.031 0.000 2.312 55 R HA 0.501 4.841 4.340 0.000 0.000 0.310 55 R C -0.739 175.580 176.300 0.032 0.000 1.064 55 R CA -0.507 55.616 56.100 0.039 0.000 0.983 55 R CB 0.397 30.721 30.300 0.041 0.000 1.139 55 R HN 0.689 nan 8.270 nan 0.000 0.536 56 L N 1.704 122.945 121.223 0.030 0.000 2.472 56 L HA -0.024 4.316 4.340 0.000 0.000 0.273 56 L C 2.240 179.121 176.870 0.019 0.000 1.254 56 L CA 0.318 55.160 54.840 0.004 0.000 0.823 56 L CB 0.427 42.469 42.059 -0.028 0.000 1.096 56 L HN 0.697 nan 8.230 nan 0.000 0.521 57 T N -1.855 112.694 114.554 -0.008 0.000 2.708 57 T HA -0.181 4.169 4.350 0.000 0.000 0.266 57 T C 1.315 176.021 174.700 0.011 0.000 1.037 57 T CA 1.311 63.409 62.100 -0.004 0.000 1.146 57 T CB -0.559 68.296 68.868 -0.021 0.000 0.865 57 T HN 0.766 nan 8.240 nan 0.000 0.435 58 N N 2.232 120.928 118.700 -0.007 0.000 2.571 58 N HA 0.171 4.911 4.740 0.000 0.000 0.189 58 N C 1.178 176.784 175.510 0.159 0.000 1.154 58 N CA 0.589 53.649 53.050 0.015 0.000 0.907 58 N CB -0.996 37.421 38.487 -0.118 0.000 0.977 58 N HN 0.881 nan 8.380 nan 0.000 0.449 59 G N -0.457 108.442 108.800 0.164 0.000 2.401 59 G HA2 -0.231 3.729 3.960 0.000 0.000 0.283 59 G HA3 -0.231 3.729 3.960 0.000 0.000 0.283 59 G C -0.877 174.225 174.900 0.338 0.000 1.117 59 G CA -0.292 44.924 45.100 0.193 0.000 1.051 59 G HN 0.288 nan 8.290 nan 0.000 0.510 60 F N 0.497 120.433 119.950 -0.025 0.000 2.550 60 F HA 0.354 4.881 4.527 0.000 0.000 0.348 60 F C 0.598 176.384 175.800 -0.023 0.000 1.219 60 F CA -1.654 56.333 58.000 -0.023 0.000 1.203 60 F CB 1.288 40.261 39.000 -0.046 0.000 1.436 60 F HN 0.373 nan 8.300 nan 0.000 0.541 61 E N 3.014 123.247 120.200 0.054 0.000 2.406 61 E HA 0.295 4.645 4.350 0.000 0.000 0.247 61 E C -0.400 176.243 176.600 0.072 0.000 1.160 61 E CA -0.046 56.384 56.400 0.050 0.000 0.950 61 E CB 0.345 30.061 29.700 0.028 0.000 0.993 61 E HN 0.414 nan 8.360 nan 0.000 0.472 62 V N 1.169 121.144 119.914 0.100 0.000 3.139 62 V HA 0.714 4.834 4.120 0.000 0.000 0.310 62 V C -0.042 176.159 176.094 0.179 0.000 1.260 62 V CA -0.379 62.024 62.300 0.172 0.000 1.064 62 V CB 1.668 33.644 31.823 0.255 0.000 1.160 62 V HN 0.612 nan 8.190 nan 0.000 0.470 63 T N -0.583 114.120 114.554 0.248 0.000 2.887 63 T HA 0.818 5.168 4.350 0.000 0.000 0.288 63 T C -0.428 174.424 174.700 0.254 0.000 1.021 63 T CA 0.065 62.295 62.100 0.217 0.000 1.000 63 T CB 1.320 70.299 68.868 0.184 0.000 1.034 63 T HN 2.006 nan 8.240 nan 0.000 0.467 64 S N 2.043 117.869 115.700 0.210 0.000 2.649 64 S HA 0.419 4.889 4.470 0.000 0.000 0.274 64 S C -0.960 173.780 174.600 0.233 0.000 1.176 64 S CA -0.987 57.341 58.200 0.213 0.000 0.988 64 S CB 0.733 64.067 63.200 0.222 0.000 1.071 64 S HN 0.794 nan 8.310 nan 0.000 0.478 65 Y N 3.249 123.609 120.300 0.100 0.000 2.652 65 Y HA 0.370 4.920 4.550 0.000 0.000 0.344 65 Y C -0.328 175.700 175.900 0.213 0.000 1.254 65 Y CA -0.498 57.697 58.100 0.159 0.000 1.480 65 Y CB 0.340 38.920 38.460 0.199 0.000 1.345 65 Y HN 0.685 nan 8.280 nan 0.000 0.617 66 I N 5.869 126.113 120.570 -0.542 0.000 2.361 66 I HA 0.294 4.464 4.170 0.000 0.000 0.282 66 I C 0.883 176.551 176.117 -0.748 0.000 1.075 66 I CA -0.205 60.804 61.300 -0.485 0.000 1.205 66 I CB 0.291 38.040 38.000 -0.418 0.000 1.406 66 I HN 0.766 nan 8.210 nan 0.000 0.481 67 G N 3.466 111.980 108.800 -0.477 0.000 2.750 67 G HA2 0.426 4.386 3.960 0.000 0.000 0.250 67 G HA3 0.426 4.386 3.960 0.000 0.000 0.250 67 G C 0.402 175.275 174.900 -0.046 0.000 1.230 67 G CA 0.288 45.258 45.100 -0.217 0.000 0.883 67 G HN 1.041 nan 8.290 nan 0.000 0.573 68 G N -1.018 107.785 108.800 0.004 0.000 2.757 68 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 68 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 68 G C -0.213 174.598 174.900 -0.148 0.000 1.452 68 G CA -0.027 44.923 45.100 -0.249 0.000 0.922 68 G HN 0.863 nan 8.290 nan 0.000 0.588 69 E N 0.686 120.796 120.200 -0.151 0.000 2.217 69 E HA 0.474 4.824 4.350 0.000 0.000 0.279 69 E C 0.877 177.464 176.600 -0.021 0.000 1.068 69 E CA 0.261 56.621 56.400 -0.066 0.000 0.882 69 E CB 0.832 30.493 29.700 -0.065 0.000 1.039 69 E HN 2.119 nan 8.360 nan 0.000 0.418 70 G N 3.263 112.083 108.800 0.035 0.000 3.138 70 G HA2 -0.198 3.762 3.960 0.000 0.000 0.685 70 G HA3 -0.198 3.762 3.960 0.000 0.000 0.685 70 G C -0.268 174.726 174.900 0.156 0.000 0.995 70 G CA -0.071 45.096 45.100 0.113 0.000 0.849 70 G HN 0.772 nan 8.290 nan 0.000 0.537 71 H N 0.619 119.670 119.070 -0.031 0.000 3.779 71 H HA 0.741 5.297 4.556 0.000 0.000 0.320 71 H C 0.937 176.252 175.328 -0.020 0.000 1.666 71 H CA -0.180 55.850 56.048 -0.029 0.000 1.439 71 H CB 0.855 30.596 29.762 -0.036 0.000 1.281 71 H HN 0.915 nan 8.280 nan 0.000 0.809 72 N N -0.485 118.067 118.700 -0.246 0.000 1.899 72 N HA 0.033 4.773 4.740 0.000 0.000 0.223 72 N C -0.564 174.822 175.510 -0.205 0.000 1.411 72 N CA -0.177 52.713 53.050 -0.266 0.000 0.737 72 N CB 0.249 38.672 38.487 -0.106 0.000 1.100 72 N HN 0.421 nan 8.380 nan 0.000 0.527 73 L N 1.511 122.670 121.223 -0.107 0.000 2.540 73 L HA 0.054 4.394 4.340 0.000 0.000 0.276 73 L C 1.194 178.025 176.870 -0.065 0.000 1.212 73 L CA 0.449 55.282 54.840 -0.011 0.000 0.893 73 L CB 0.221 42.348 42.059 0.113 0.000 1.138 73 L HN 0.139 nan 8.230 nan 0.000 0.491 74 Q N 1.840 121.604 119.800 -0.060 0.000 2.968 74 Q HA 0.078 4.419 4.340 0.000 0.000 0.245 74 Q C 0.931 176.870 176.000 -0.103 0.000 1.136 74 Q CA -0.177 55.577 55.803 -0.081 0.000 0.410 74 Q CB 0.319 29.012 28.738 -0.075 0.000 5.262 74 Q HN 0.708 nan 8.270 nan 0.000 0.356 75 E N -0.047 120.062 120.200 -0.151 0.000 2.430 75 E HA 0.008 4.359 4.350 0.000 0.000 0.253 75 E C 0.322 176.759 176.600 -0.271 0.000 0.903 75 E CA 0.139 56.365 56.400 -0.290 0.000 1.082 75 E CB 0.139 29.547 29.700 -0.487 0.000 1.751 75 E HN 0.308 nan 8.360 nan 0.000 0.530 76 H N 1.069 120.130 119.070 -0.015 0.000 3.319 76 H HA 0.292 4.848 4.556 0.000 0.000 0.213 76 H C -0.596 174.727 175.328 -0.008 0.000 1.782 76 H CA 0.043 56.085 56.048 -0.011 0.000 1.339 76 H CB -0.828 28.928 29.762 -0.009 0.000 1.651 76 H HN -0.046 nan 8.280 nan 0.000 0.622 77 S N 1.345 117.072 115.700 0.046 0.000 2.465 77 S HA 0.166 4.636 4.470 0.000 0.000 0.279 77 S C 0.702 175.324 174.600 0.037 0.000 1.201 77 S CA -0.681 57.540 58.200 0.034 0.000 1.053 77 S CB 1.538 64.746 63.200 0.012 0.000 0.953 77 S HN 0.164 nan 8.310 nan 0.000 0.488 78 V N 6.417 126.351 119.914 0.034 0.000 2.387 78 V HA 0.287 4.407 4.120 0.000 0.000 0.260 78 V C 0.355 176.461 176.094 0.020 0.000 1.054 78 V CA -0.060 62.255 62.300 0.026 0.000 0.967 78 V CB -0.873 30.962 31.823 0.020 0.000 1.036 78 V HN 0.754 nan 8.190 nan 0.000 0.481 79 I N 2.834 123.415 120.570 0.019 0.000 3.108 79 I HA 0.741 4.911 4.170 0.000 0.000 0.312 79 I C -1.036 175.087 176.117 0.011 0.000 1.095 79 I CA -1.191 60.120 61.300 0.019 0.000 1.000 79 I CB 2.147 40.163 38.000 0.028 0.000 1.229 79 I HN 0.326 nan 8.210 nan 0.000 0.454 80 L N 2.643 123.873 121.223 0.012 0.000 2.365 80 L HA 0.620 4.960 4.340 0.000 0.000 0.267 80 L C -0.724 176.154 176.870 0.014 0.000 1.033 80 L CA -0.687 54.155 54.840 0.005 0.000 0.802 80 L CB 1.652 43.713 42.059 0.004 0.000 1.267 80 L HN 0.419 nan 8.230 nan 0.000 0.457 81 I N 2.178 122.750 120.570 0.003 0.000 2.465 81 I HA 0.378 4.548 4.170 0.000 0.000 0.291 81 I C 0.675 176.824 176.117 0.054 0.000 1.014 81 I CA -0.303 61.011 61.300 0.024 0.000 1.093 81 I CB 1.578 39.540 38.000 -0.063 0.000 1.267 81 I HN 0.703 nan 8.210 nan 0.000 0.431 82 R N 4.106 124.674 120.500 0.113 0.000 2.103 82 R HA 0.277 4.617 4.340 0.000 0.000 0.212 82 R C 0.548 176.940 176.300 0.153 0.000 1.107 82 R CA 1.047 57.213 56.100 0.110 0.000 1.025 82 R CB 0.374 30.737 30.300 0.106 0.000 0.929 82 R HN 0.906 nan 8.270 nan 0.000 0.456 83 G N -0.510 108.432 108.800 0.236 0.000 2.858 83 G HA2 0.038 3.998 3.960 0.000 0.000 0.272 83 G HA3 0.038 3.998 3.960 0.000 0.000 0.272 83 G C -0.330 174.647 174.900 0.128 0.000 1.003 83 G CA -0.315 44.933 45.100 0.246 0.000 1.241 83 G HN 0.633 nan 8.290 nan 0.000 0.569 84 G N 1.688 110.523 108.800 0.059 0.000 2.378 84 G HA2 0.735 4.695 3.960 0.000 0.000 0.291 84 G HA3 0.735 4.695 3.960 0.000 0.000 0.291 84 G C 0.141 174.921 174.900 -0.199 0.000 1.421 84 G CA -0.083 45.044 45.100 0.046 0.000 1.154 84 G HN 1.248 nan 8.290 nan 0.000 0.590 85 R N 0.340 120.729 120.500 -0.185 0.000 2.697 85 R HA 0.329 4.669 4.340 0.000 0.000 0.265 85 R C -0.701 175.496 176.300 -0.171 0.000 1.009 85 R CA -0.185 55.783 56.100 -0.220 0.000 1.099 85 R CB 0.598 30.798 30.300 -0.167 0.000 0.965 85 R HN 0.099 nan 8.270 nan 0.000 0.428 86 V N 3.252 123.055 119.914 -0.186 0.000 2.459 86 V HA 0.144 4.264 4.120 0.000 0.000 0.295 86 V C 1.323 177.350 176.094 -0.112 0.000 1.029 86 V CA -0.805 61.416 62.300 -0.132 0.000 0.874 86 V CB 1.367 33.076 31.823 -0.189 0.000 0.985 86 V HN 0.943 nan 8.190 nan 0.000 0.438 87 K N 2.388 122.740 120.400 -0.080 0.000 1.985 87 K HA -0.152 4.168 4.320 0.000 0.000 0.210 87 K C 1.209 177.761 176.600 -0.080 0.000 1.047 87 K CA 2.026 58.272 56.287 -0.069 0.000 0.932 87 K CB 0.048 32.520 32.500 -0.046 0.000 0.716 87 K HN 0.783 nan 8.250 nan 0.000 0.439 88 D N 0.267 120.611 120.400 -0.094 0.000 2.378 88 D HA -0.060 4.580 4.640 0.000 0.000 0.222 88 D C -0.168 176.065 176.300 -0.112 0.000 0.980 88 D CA 0.617 54.560 54.000 -0.096 0.000 0.907 88 D CB 0.194 40.932 40.800 -0.103 0.000 0.899 88 D HN 0.095 nan 8.370 nan 0.000 0.527 89 L N 2.479 123.622 121.223 -0.133 0.000 2.356 89 L HA 0.305 4.645 4.340 0.000 0.000 0.264 89 L C -2.348 174.465 176.870 -0.094 0.000 1.029 89 L CA -1.698 53.068 54.840 -0.122 0.000 0.897 89 L CB 0.924 42.885 42.059 -0.164 0.000 1.256 89 L HN -0.211 nan 8.230 nan 0.000 0.444 90 P HA 0.213 nan 4.420 nan 0.000 0.271 90 P C 0.836 178.103 177.300 -0.055 0.000 1.216 90 P CA 0.576 63.637 63.100 -0.065 0.000 0.776 90 P CB 1.737 33.403 31.700 -0.056 0.000 0.881 91 G N 1.627 110.394 108.800 -0.054 0.000 2.253 91 G HA2 -0.217 3.743 3.960 0.000 0.000 0.251 91 G HA3 -0.217 3.743 3.960 0.000 0.000 0.251 91 G C -0.052 174.832 174.900 -0.027 0.000 0.998 91 G CA 0.028 45.110 45.100 -0.031 0.000 0.621 91 G HN 0.533 nan 8.290 nan 0.000 0.524 92 V N 1.360 121.242 119.914 -0.054 0.000 2.304 92 V HA 0.518 4.638 4.120 0.000 0.000 0.262 92 V C 1.004 176.989 176.094 -0.182 0.000 1.061 92 V CA -0.006 62.261 62.300 -0.055 0.000 0.872 92 V CB 0.911 32.717 31.823 -0.029 0.000 1.077 92 V HN 0.374 nan 8.190 nan 0.000 0.480 93 R N 2.510 122.810 120.500 -0.332 0.000 2.509 93 R HA 0.373 4.713 4.340 0.000 0.000 0.300 93 R C -0.738 175.126 176.300 -0.726 0.000 0.985 93 R CA 0.048 55.818 56.100 -0.549 0.000 1.092 93 R CB 0.295 30.203 30.300 -0.653 0.000 1.237 93 R HN 0.608 nan 8.270 nan 0.000 0.546 94 Y N -1.385 118.863 120.300 -0.087 0.000 2.605 94 Y HA 0.485 5.035 4.550 0.000 0.000 0.343 94 Y C -0.182 175.662 175.900 -0.093 0.000 1.036 94 Y CA -1.327 56.742 58.100 -0.053 0.000 1.065 94 Y CB 1.499 39.969 38.460 0.017 0.000 1.288 94 Y HN -0.079 nan 8.280 nan 0.000 0.481 95 H N -0.527 118.679 119.070 0.226 0.000 2.589 95 H HA 0.400 4.956 4.556 0.000 0.000 0.351 95 H C -0.797 174.586 175.328 0.092 0.000 1.074 95 H CA -1.092 55.042 56.048 0.143 0.000 1.203 95 H CB 1.576 31.398 29.762 0.100 0.000 1.558 95 H HN 0.697 nan 8.280 nan 0.000 0.522 96 T N 0.738 115.419 114.554 0.213 0.000 2.870 96 T HA 0.135 4.485 4.350 0.000 0.000 0.300 96 T C 0.400 175.133 174.700 0.055 0.000 0.989 96 T CA -0.891 61.271 62.100 0.102 0.000 1.139 96 T CB 0.439 69.347 68.868 0.066 0.000 0.920 96 T HN 0.193 nan 8.240 nan 0.000 0.537 97 V N 5.451 125.387 119.914 0.037 0.000 2.390 97 V HA 0.135 4.255 4.120 0.000 0.000 0.260 97 V C 1.289 177.386 176.094 0.005 0.000 1.043 97 V CA -0.446 61.858 62.300 0.006 0.000 1.047 97 V CB -0.908 30.918 31.823 0.006 0.000 1.066 97 V HN 0.777 nan 8.190 nan 0.000 0.481 98 R N 3.613 124.111 120.500 -0.004 0.000 2.489 98 R HA 0.331 4.671 4.340 0.000 0.000 0.287 98 R C 1.429 177.743 176.300 0.024 0.000 1.053 98 R CA 0.840 56.955 56.100 0.026 0.000 1.036 98 R CB 0.500 30.842 30.300 0.070 0.000 0.966 98 R HN 1.044 nan 8.270 nan 0.000 0.432 99 G N 1.020 109.838 108.800 0.030 0.000 2.258 99 G HA2 -0.299 3.661 3.960 0.000 0.000 0.233 99 G HA3 -0.299 3.661 3.960 0.000 0.000 0.233 99 G C 0.183 175.092 174.900 0.014 0.000 1.006 99 G CA 0.048 45.162 45.100 0.024 0.000 0.620 99 G HN 0.860 nan 8.290 nan 0.000 0.511 100 A N 0.209 123.036 122.820 0.012 0.000 2.302 100 A HA 0.884 5.204 4.320 0.000 0.000 0.285 100 A C 1.479 179.069 177.584 0.010 0.000 1.105 100 A CA 0.518 52.560 52.037 0.008 0.000 0.816 100 A CB 0.451 19.454 19.000 0.005 0.000 1.067 100 A HN 1.498 nan 8.150 nan 0.000 0.489 101 L N -0.568 120.659 121.223 0.007 0.000 6.032 101 L HA -0.384 3.956 4.340 0.000 0.000 0.053 101 L C 1.021 177.897 176.870 0.010 0.000 2.286 101 L CA 1.503 56.347 54.840 0.008 0.000 1.682 101 L CB -0.882 41.182 42.059 0.009 0.000 2.737 101 L HN 0.794 nan 8.230 nan 0.000 0.986 102 D N -0.560 119.848 120.400 0.012 0.000 2.347 102 D HA 0.037 4.677 4.640 0.000 0.000 0.215 102 D C 0.621 176.929 176.300 0.014 0.000 0.976 102 D CA 0.770 54.777 54.000 0.012 0.000 0.884 102 D CB -0.347 40.462 40.800 0.015 0.000 0.915 102 D HN 0.386 nan 8.370 nan 0.000 0.526 103 C N 2.575 121.886 119.300 0.020 0.000 2.555 103 C HA 0.407 4.867 4.460 0.000 0.000 0.385 103 C C 1.404 176.410 174.990 0.025 0.000 1.296 103 C CA -0.739 58.296 59.018 0.028 0.000 1.757 103 C CB -1.401 26.360 27.740 0.034 0.000 2.445 103 C HN 0.331 nan 8.230 nan 0.000 0.571 104 S N 5.453 121.167 115.700 0.024 0.000 2.625 104 S HA 0.686 5.156 4.470 0.000 0.000 0.258 104 S C 0.341 174.962 174.600 0.035 0.000 1.256 104 S CA 0.162 58.375 58.200 0.022 0.000 0.983 104 S CB 0.636 63.843 63.200 0.011 0.000 1.032 104 S HN 1.353 nan 8.310 nan 0.000 0.572 105 G N -1.066 107.754 108.800 0.034 0.000 2.537 105 G HA2 0.549 4.509 3.960 0.000 0.000 0.308 105 G HA3 0.549 4.509 3.960 0.000 0.000 0.308 105 G C -0.945 173.979 174.900 0.040 0.000 1.237 105 G CA -0.990 44.141 45.100 0.051 0.000 0.968 105 G HN 0.845 nan 8.290 nan 0.000 0.481 106 V N 1.711 121.654 119.914 0.048 0.000 2.425 106 V HA 0.091 4.211 4.120 0.000 0.000 0.276 106 V C 0.339 176.425 176.094 -0.013 0.000 1.017 106 V CA -0.356 61.937 62.300 -0.011 0.000 1.062 106 V CB -0.463 31.298 31.823 -0.104 0.000 0.997 106 V HN 0.790 nan 8.190 nan 0.000 0.476 107 K N 2.910 123.301 120.400 -0.016 0.000 2.138 107 K HA 0.421 4.741 4.320 0.000 0.000 0.251 107 K C 0.305 176.890 176.600 -0.024 0.000 1.015 107 K CA -0.451 55.828 56.287 -0.013 0.000 0.917 107 K CB -0.020 32.474 32.500 -0.011 0.000 1.021 107 K HN 0.551 nan 8.250 nan 0.000 0.485 108 D N -2.733 117.657 120.400 -0.016 0.000 2.921 108 D HA -0.223 4.417 4.640 0.000 0.000 0.202 108 D C -0.400 175.886 176.300 -0.024 0.000 1.082 108 D CA 1.603 55.592 54.000 -0.019 0.000 1.014 108 D CB -0.732 40.055 40.800 -0.023 0.000 1.120 108 D HN 0.577 nan 8.370 nan 0.000 0.416 109 R N 1.156 121.638 120.500 -0.030 0.000 2.570 109 R HA 0.170 4.510 4.340 0.000 0.000 0.277 109 R C 0.938 177.233 176.300 -0.008 0.000 1.039 109 R CA 0.623 56.701 56.100 -0.036 0.000 1.065 109 R CB 0.551 30.828 30.300 -0.038 0.000 0.964 109 R HN -0.039 nan 8.270 nan 0.000 0.428 110 K N 2.756 123.152 120.400 -0.006 0.000 2.431 110 K HA 0.125 4.445 4.320 0.000 0.000 0.213 110 K C -0.044 176.566 176.600 0.017 0.000 1.258 110 K CA 0.451 56.741 56.287 0.005 0.000 0.845 110 K CB -0.135 32.365 32.500 0.000 0.000 1.498 110 K HN 0.597 nan 8.250 nan 0.000 0.451 111 Q N 0.736 120.546 119.800 0.015 0.000 2.327 111 Q HA 0.419 4.759 4.340 0.000 0.000 0.254 111 Q C -0.386 175.647 176.000 0.055 0.000 0.952 111 Q CA 0.178 55.998 55.803 0.028 0.000 0.884 111 Q CB 0.853 29.603 28.738 0.021 0.000 1.224 111 Q HN 0.390 nan 8.270 nan 0.000 0.422 112 A N 2.205 125.065 122.820 0.066 0.000 2.360 112 A HA -0.255 4.065 4.320 0.000 0.000 0.289 112 A C 0.658 178.329 177.584 0.146 0.000 1.437 112 A CA 0.893 52.993 52.037 0.104 0.000 0.734 112 A CB -1.121 17.971 19.000 0.155 0.000 1.145 112 A HN 0.935 nan 8.150 nan 0.000 0.374 113 R N -0.042 120.513 120.500 0.091 0.000 2.210 113 R HA 0.033 4.373 4.340 0.000 0.000 0.203 113 R C 2.420 178.763 176.300 0.072 0.000 1.010 113 R CA 1.032 57.187 56.100 0.091 0.000 1.008 113 R CB -0.097 30.234 30.300 0.052 0.000 0.923 113 R HN 0.666 nan 8.270 nan 0.000 0.469 114 S N 1.141 116.863 115.700 0.036 0.000 2.378 114 S HA -0.140 4.330 4.470 0.000 0.000 0.221 114 S C 0.505 175.084 174.600 -0.037 0.000 1.037 114 S CA 1.391 59.590 58.200 -0.002 0.000 1.069 114 S CB -0.056 63.133 63.200 -0.018 0.000 1.006 114 S HN 0.254 nan 8.310 nan 0.000 0.423 115 K N -0.186 120.149 120.400 -0.108 0.000 2.276 115 K HA 0.144 4.464 4.320 0.000 0.000 0.259 115 K C -0.105 176.347 176.600 -0.246 0.000 1.001 115 K CA 0.243 56.327 56.287 -0.337 0.000 0.927 115 K CB -0.006 32.112 32.500 -0.638 0.000 0.969 115 K HN 0.445 nan 8.250 nan 0.000 0.490 116 Y N -1.232 119.045 120.300 -0.037 0.000 4.929 116 Y HA -0.248 4.302 4.550 0.000 0.000 0.253 116 Y C 0.816 176.702 175.900 -0.023 0.000 0.946 116 Y CA 0.507 58.585 58.100 -0.036 0.000 1.905 116 Y CB -2.196 36.243 38.460 -0.035 0.000 1.400 116 Y HN 1.027 nan 8.280 nan 0.000 0.531 117 G N 0.720 109.558 108.800 0.064 0.000 2.292 117 G HA2 0.001 3.961 3.960 0.000 0.000 0.221 117 G HA3 0.001 3.961 3.960 0.000 0.000 0.221 117 G C -0.697 174.237 174.900 0.057 0.000 0.657 117 G CA 0.236 45.362 45.100 0.043 0.000 1.036 117 G HN 0.868 nan 8.290 nan 0.000 0.309 118 V N 3.866 123.811 119.914 0.052 0.000 2.532 118 V HA 0.316 4.436 4.120 0.000 0.000 0.294 118 V C 0.450 176.561 176.094 0.029 0.000 1.036 118 V CA -1.443 60.883 62.300 0.043 0.000 0.876 118 V CB 1.645 33.500 31.823 0.053 0.000 1.012 118 V HN 0.719 nan 8.190 nan 0.000 0.432 119 K N 2.560 122.972 120.400 0.020 0.000 2.234 119 K HA 0.241 4.561 4.320 0.000 0.000 0.251 119 K C 0.499 177.107 176.600 0.014 0.000 1.011 119 K CA -0.574 55.721 56.287 0.014 0.000 0.889 119 K CB 1.138 33.644 32.500 0.010 0.000 1.011 119 K HN 0.681 nan 8.250 nan 0.000 0.505 120 R N 1.970 122.477 120.500 0.011 0.000 2.640 120 R HA -0.037 4.303 4.340 0.000 0.000 0.270 120 R C -1.186 175.119 176.300 0.008 0.000 1.024 120 R CA -0.782 55.324 56.100 0.010 0.000 1.085 120 R CB 0.207 30.512 30.300 0.007 0.000 0.963 120 R HN 0.423 nan 8.270 nan 0.000 0.426 121 P HA -0.187 nan 4.420 nan 0.000 0.205 121 P C -0.223 177.079 177.300 0.004 0.000 1.193 121 P CA 1.880 64.983 63.100 0.005 0.000 0.929 121 P CB 0.162 31.865 31.700 0.004 0.000 0.772 122 K N -2.585 117.817 120.400 0.003 0.000 3.010 122 K HA 0.621 4.941 4.320 0.000 0.000 0.205 122 K C 0.440 177.042 176.600 0.002 0.000 1.704 122 K CA 0.101 56.389 56.287 0.002 0.000 1.297 122 K CB 0.414 32.915 32.500 0.002 0.000 2.032 122 K HN 0.293 nan 8.250 nan 0.000 0.573 123 A N 0.000 122.821 122.820 0.002 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.038 52.037 0.002 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