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 3df3_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 -0.001 0.000 0.831 2 T N 0.236 114.790 114.554 -0.000 0.000 2.913 2 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 2 T C 1.811 176.511 174.700 -0.000 0.000 1.029 2 T CA 0.528 62.628 62.100 -0.000 0.000 1.104 2 T CB 0.495 69.363 68.868 -0.000 0.000 0.964 2 T HN 0.775 nan 8.240 nan 0.000 0.532 3 V N 5.036 124.949 119.914 -0.000 0.000 2.231 3 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 3 V C 2.571 178.665 176.094 -0.000 0.000 1.058 3 V CA 2.498 64.798 62.300 -0.000 0.000 1.022 3 V CB -1.196 30.627 31.823 -0.000 0.000 0.640 3 V HN 0.849 nan 8.190 nan 0.000 0.445 4 N N -0.381 118.319 118.700 -0.000 0.000 2.069 4 N HA -0.252 4.488 4.740 -0.000 0.000 0.196 4 N C 1.911 177.421 175.510 0.000 0.000 1.024 4 N CA 1.967 55.017 53.050 0.000 0.000 0.869 4 N CB -0.301 38.187 38.487 0.000 0.000 1.035 4 N HN 0.588 nan 8.380 nan 0.000 0.434 5 Q N -0.024 119.776 119.800 0.000 0.000 1.985 5 Q HA -0.167 4.173 4.340 -0.000 0.000 0.207 5 Q C 2.149 178.149 176.000 0.000 0.000 0.996 5 Q CA 1.545 57.348 55.803 0.000 0.000 0.851 5 Q CB -0.345 28.393 28.738 -0.000 0.000 0.921 5 Q HN 0.408 nan 8.270 nan 0.000 0.418 6 L N 0.130 121.353 121.223 0.000 0.000 1.997 6 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 6 L C 2.416 179.286 176.870 0.000 0.000 1.074 6 L CA 1.213 56.053 54.840 0.000 0.000 0.763 6 L CB -1.083 40.976 42.059 -0.000 0.000 0.890 6 L HN 0.146 nan 8.230 nan 0.000 0.434 7 V N -0.396 119.518 119.914 0.000 0.000 2.546 7 V HA -0.293 3.827 4.120 -0.000 0.000 0.254 7 V C 2.550 178.644 176.094 0.000 0.000 1.076 7 V CA 2.113 64.413 62.300 0.000 0.000 1.087 7 V CB -0.895 30.928 31.823 0.000 0.000 0.674 7 V HN 0.502 nan 8.190 nan 0.000 0.470 8 R N 0.369 120.869 120.500 0.000 0.000 2.225 8 R HA 0.082 4.422 4.340 -0.000 0.000 0.194 8 R C 0.957 177.257 176.300 0.001 0.000 0.957 8 R CA 0.346 56.446 56.100 0.000 0.000 1.042 8 R CB 0.388 30.689 30.300 0.000 0.000 1.004 8 R HN 0.323 nan 8.270 nan 0.000 0.509 9 K N 1.376 121.776 120.400 0.000 0.000 2.920 9 K HA 0.349 4.669 4.320 -0.000 0.000 0.175 9 K C -2.707 173.894 176.600 0.000 0.000 1.099 9 K CA -2.451 53.837 56.287 0.000 0.000 0.939 9 K CB 1.220 33.720 32.500 0.000 0.000 1.148 9 K HN -0.076 nan 8.250 nan 0.000 0.613 10 P HA 0.006 nan 4.420 nan 0.000 0.270 10 P C -0.298 177.002 177.300 0.000 0.000 1.221 10 P CA -0.124 62.976 63.100 0.000 0.000 0.788 10 P CB 0.490 32.191 31.700 0.001 0.000 0.904 11 R N 0.721 121.221 120.500 0.000 0.000 2.738 11 R HA 0.451 4.791 4.340 -0.000 0.000 0.268 11 R C -0.058 176.242 176.300 0.000 0.000 1.062 11 R CA 0.038 56.138 56.100 0.000 0.000 1.158 11 R CB -0.259 30.041 30.300 -0.000 0.000 1.046 11 R HN 0.521 nan 8.270 nan 0.000 0.493 12 A N 3.384 126.204 122.820 0.000 0.000 2.855 12 A HA 0.229 4.549 4.320 -0.000 0.000 0.313 12 A C 1.019 178.603 177.584 0.000 0.000 1.173 12 A CA -0.822 51.215 52.037 0.001 0.000 0.753 12 A CB 0.496 19.496 19.000 0.001 0.000 1.200 12 A HN 0.705 nan 8.150 nan 0.000 0.442 13 R N 1.952 122.453 120.500 0.000 0.000 2.221 13 R HA -0.019 4.321 4.340 -0.000 0.000 0.215 13 R C 0.585 176.885 176.300 0.000 0.000 1.092 13 R CA 1.811 57.911 56.100 -0.000 0.000 0.858 13 R CB -0.893 29.407 30.300 -0.000 0.000 0.791 13 R HN 0.783 nan 8.270 nan 0.000 0.442 14 K N -1.196 119.204 120.400 0.001 0.000 4.085 14 K HA 0.049 4.369 4.320 -0.000 0.000 0.515 14 K C -0.556 176.046 176.600 0.002 0.000 0.970 14 K CA 0.144 56.431 56.287 0.001 0.000 0.835 14 K CB -0.013 32.487 32.500 0.000 0.000 1.590 14 K HN 0.301 nan 8.250 nan 0.000 0.659 15 V N -2.548 117.368 119.914 0.003 0.000 3.426 15 V HA 0.541 4.661 4.120 -0.000 0.000 0.461 15 V C 0.478 176.575 176.094 0.004 0.000 1.576 15 V CA -0.205 62.097 62.300 0.004 0.000 1.732 15 V CB 0.170 31.996 31.823 0.005 0.000 1.199 15 V HN 1.049 nan 8.190 nan 0.000 0.603 16 A N 2.385 125.206 122.820 0.002 0.000 2.602 16 A HA 0.166 4.486 4.320 -0.000 0.000 0.257 16 A C 1.024 178.610 177.584 0.003 0.000 0.973 16 A CA 1.121 53.158 52.037 0.001 0.000 0.862 16 A CB -0.153 18.846 19.000 -0.002 0.000 0.855 16 A HN 0.946 nan 8.150 nan 0.000 0.492 17 K N 2.779 123.182 120.400 0.005 0.000 2.400 17 K HA 0.476 4.796 4.320 -0.000 0.000 0.253 17 K C 0.745 177.348 176.600 0.004 0.000 1.076 17 K CA 0.167 56.459 56.287 0.009 0.000 0.887 17 K CB -0.380 32.129 32.500 0.014 0.000 1.168 17 K HN 0.710 nan 8.250 nan 0.000 0.505 18 S N -0.956 114.749 115.700 0.008 0.000 2.687 18 S HA 0.225 4.695 4.470 -0.000 0.000 0.283 18 S C 0.156 174.751 174.600 -0.009 0.000 1.170 18 S CA -0.517 57.684 58.200 0.002 0.000 1.008 18 S CB 0.440 63.648 63.200 0.012 0.000 1.026 18 S HN 0.593 nan 8.310 nan 0.000 0.541 19 N N 0.694 119.379 118.700 -0.026 0.000 2.424 19 N HA 0.091 4.831 4.740 -0.000 0.000 0.178 19 N C -0.111 175.339 175.510 -0.100 0.000 1.060 19 N CA 0.533 53.551 53.050 -0.055 0.000 0.901 19 N CB 0.036 38.486 38.487 -0.060 0.000 0.979 19 N HN 0.530 nan 8.380 nan 0.000 0.451 20 V N -2.809 117.061 119.914 -0.074 0.000 2.555 20 V HA 0.447 4.567 4.120 -0.000 0.000 0.283 20 V C -2.926 173.243 176.094 0.126 0.000 1.020 20 V CA -1.918 60.310 62.300 -0.120 0.000 0.883 20 V CB 1.981 33.659 31.823 -0.242 0.000 1.030 20 V HN -0.083 nan 8.190 nan 0.000 0.448 21 P HA 0.233 nan 4.420 nan 0.000 0.235 21 P C 0.876 178.222 177.300 0.075 0.000 1.765 21 P CA 0.343 63.528 63.100 0.142 0.000 1.034 21 P CB 0.845 32.643 31.700 0.162 0.000 1.984 22 A N 2.639 125.519 122.820 0.099 0.000 2.235 22 A HA 0.115 4.435 4.320 -0.000 0.000 0.208 22 A C 0.810 178.270 177.584 -0.207 0.000 1.172 22 A CA -0.039 51.952 52.037 -0.077 0.000 0.786 22 A CB -0.889 18.129 19.000 0.030 0.000 0.804 22 A HN 0.471 nan 8.150 nan 0.000 0.479 23 L N -2.228 118.870 121.223 -0.208 0.000 0.590 23 L HA -0.262 4.078 4.340 -0.000 0.000 0.356 23 L C 0.459 177.255 176.870 -0.123 0.000 1.004 23 L CA 1.543 56.252 54.840 -0.217 0.000 1.223 23 L CB -1.022 40.807 42.059 -0.383 0.000 0.012 23 L HN 0.758 nan 8.230 nan 0.000 0.094 24 E N 2.034 122.183 120.200 -0.085 0.000 2.885 24 E HA -0.265 4.085 4.350 -0.000 0.000 0.267 24 E C 0.970 177.546 176.600 -0.040 0.000 1.100 24 E CA 1.362 57.730 56.400 -0.052 0.000 0.779 24 E CB -1.264 28.404 29.700 -0.053 0.000 1.383 24 E HN 2.103 nan 8.360 nan 0.000 0.443 25 A N -1.778 121.020 122.820 -0.038 0.000 2.799 25 A HA -0.333 3.987 4.320 -0.000 0.000 0.287 25 A C 0.679 178.250 177.584 -0.022 0.000 1.484 25 A CA 1.138 53.162 52.037 -0.021 0.000 0.813 25 A CB -2.563 16.429 19.000 -0.014 0.000 1.009 25 A HN 0.526 nan 8.150 nan 0.000 0.545 26 C N 1.053 120.332 119.300 -0.035 0.000 2.648 26 C HA 0.344 4.804 4.460 -0.000 0.000 0.419 26 C C 0.573 175.552 174.990 -0.018 0.000 1.352 26 C CA -0.127 58.871 59.018 -0.033 0.000 1.816 26 C CB 0.064 27.772 27.740 -0.053 0.000 2.598 26 C HN 0.677 nan 8.230 nan 0.000 0.598 27 P HA -0.093 nan 4.420 nan 0.000 0.230 27 P C -0.134 177.167 177.300 0.001 0.000 1.158 27 P CA 1.457 64.556 63.100 -0.002 0.000 0.769 27 P CB 0.252 31.949 31.700 -0.005 0.000 0.807 28 Q N -1.629 118.164 119.800 -0.012 0.000 2.598 28 Q HA 0.317 4.657 4.340 -0.000 0.000 0.237 28 Q C -1.332 174.646 176.000 -0.036 0.000 0.914 28 Q CA -0.714 55.080 55.803 -0.015 0.000 1.065 28 Q CB 0.733 29.469 28.738 -0.005 0.000 1.586 28 Q HN -0.196 nan 8.270 nan 0.000 0.484 29 K N 2.011 122.374 120.400 -0.061 0.000 2.156 29 K HA 0.483 4.803 4.320 -0.000 0.000 0.254 29 K C -0.339 176.227 176.600 -0.058 0.000 0.950 29 K CA -0.788 55.453 56.287 -0.076 0.000 0.849 29 K CB 2.423 34.845 32.500 -0.129 0.000 1.100 29 K HN 0.672 nan 8.250 nan 0.000 0.434 30 R N 0.467 120.943 120.500 -0.041 0.000 2.441 30 R HA 0.367 4.707 4.340 -0.000 0.000 0.284 30 R C -0.024 176.260 176.300 -0.025 0.000 1.070 30 R CA -0.079 56.005 56.100 -0.026 0.000 1.047 30 R CB 0.642 30.933 30.300 -0.015 0.000 1.016 30 R HN 0.751 nan 8.270 nan 0.000 0.477 31 G N 0.826 109.616 108.800 -0.017 0.000 2.600 31 G HA2 0.417 4.377 3.960 -0.000 0.000 0.303 31 G HA3 0.417 4.377 3.960 -0.000 0.000 0.303 31 G C -0.100 174.803 174.900 0.004 0.000 1.253 31 G CA -0.745 44.349 45.100 -0.010 0.000 0.974 31 G HN 0.454 nan 8.290 nan 0.000 0.483 32 V N -0.944 118.977 119.914 0.011 0.000 3.523 32 V HA 0.163 4.283 4.120 -0.000 0.000 0.255 32 V C 0.995 177.102 176.094 0.021 0.000 1.226 32 V CA 0.323 62.638 62.300 0.024 0.000 1.092 32 V CB -0.357 31.486 31.823 0.034 0.000 0.817 32 V HN 1.069 nan 8.190 nan 0.000 0.458 33 C N 2.508 121.810 119.300 0.004 0.000 1.632 33 C HA -0.180 4.280 4.460 -0.000 0.000 0.231 33 C C 1.825 176.793 174.990 -0.036 0.000 0.744 33 C CA 0.906 59.913 59.018 -0.020 0.000 3.239 33 C CB -1.280 26.449 27.740 -0.019 0.000 1.832 33 C HN 0.841 nan 8.230 nan 0.000 0.254 34 T N 0.717 115.238 114.554 -0.055 0.000 3.037 34 T HA 0.359 4.709 4.350 -0.000 0.000 0.252 34 T C 0.510 175.130 174.700 -0.134 0.000 1.073 34 T CA 0.655 62.716 62.100 -0.065 0.000 1.091 34 T CB 0.213 69.061 68.868 -0.033 0.000 0.935 34 T HN 0.826 nan 8.240 nan 0.000 0.488 35 R N 0.780 121.157 120.500 -0.205 0.000 2.664 35 R HA 0.533 4.873 4.340 -0.000 0.000 0.266 35 R C -1.945 174.131 176.300 -0.373 0.000 1.046 35 R CA -0.795 55.119 56.100 -0.310 0.000 0.885 35 R CB 1.910 31.949 30.300 -0.435 0.000 1.254 35 R HN 0.185 nan 8.270 nan 0.000 0.465 36 V N 1.536 121.278 119.914 -0.286 0.000 2.266 36 V HA 0.565 4.685 4.120 -0.000 0.000 0.271 36 V C -0.241 175.784 176.094 -0.115 0.000 1.032 36 V CA -0.865 61.333 62.300 -0.170 0.000 0.806 36 V CB 0.205 32.026 31.823 -0.004 0.000 1.052 36 V HN 0.523 nan 8.190 nan 0.000 0.449 37 Y N 3.111 123.422 120.300 0.018 0.000 2.183 37 Y HA 0.512 5.062 4.550 -0.000 0.000 0.380 37 Y C 1.788 177.705 175.900 0.028 0.000 1.308 37 Y CA 0.484 58.598 58.100 0.023 0.000 1.813 37 Y CB 0.389 38.863 38.460 0.024 0.000 1.584 37 Y HN 0.811 nan 8.280 nan 0.000 0.665 38 T N -4.499 110.201 114.554 0.242 0.000 4.541 38 T HA 0.033 4.383 4.350 -0.000 0.000 0.317 38 T C -0.188 174.563 174.700 0.085 0.000 0.893 38 T CA -0.096 62.086 62.100 0.137 0.000 0.740 38 T CB -1.613 67.322 68.868 0.111 0.000 1.003 38 T HN 0.683 nan 8.240 nan 0.000 0.623 39 T N 2.417 117.005 114.554 0.057 0.000 2.785 39 T HA 0.324 4.674 4.350 -0.000 0.000 0.341 39 T C 0.570 175.262 174.700 -0.013 0.000 1.093 39 T CA 0.174 62.267 62.100 -0.011 0.000 1.103 39 T CB 0.120 68.930 68.868 -0.097 0.000 1.011 39 T HN 0.426 nan 8.240 nan 0.000 0.549 40 T N 1.692 116.232 114.554 -0.023 0.000 2.909 40 T HA 0.493 4.843 4.350 -0.000 0.000 0.289 40 T C -1.897 172.777 174.700 -0.042 0.000 1.005 40 T CA -1.367 60.719 62.100 -0.023 0.000 1.084 40 T CB 0.551 69.410 68.868 -0.016 0.000 0.975 40 T HN 0.658 nan 8.240 nan 0.000 0.509 41 P HA 0.165 nan 4.420 nan 0.000 0.280 41 P C 0.536 177.808 177.300 -0.047 0.000 1.278 41 P CA -0.579 62.487 63.100 -0.057 0.000 0.787 41 P CB 0.715 32.384 31.700 -0.052 0.000 1.163 42 K N 0.076 120.447 120.400 -0.048 0.000 2.797 42 K HA -0.064 4.256 4.320 -0.000 0.000 0.307 42 K C 1.821 178.403 176.600 -0.030 0.000 1.072 42 K CA 0.745 57.008 56.287 -0.040 0.000 0.981 42 K CB -0.367 32.109 32.500 -0.039 0.000 1.078 42 K HN 0.409 nan 8.250 nan 0.000 0.459 43 K N 0.720 121.105 120.400 -0.025 0.000 2.076 43 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 43 K C -0.455 176.135 176.600 -0.016 0.000 1.051 43 K CA 0.689 56.964 56.287 -0.020 0.000 0.949 43 K CB -1.398 31.092 32.500 -0.018 0.000 0.726 43 K HN 0.337 nan 8.250 nan 0.000 0.443 44 P HA -0.100 nan 4.420 nan 0.000 0.216 44 P C -0.274 177.019 177.300 -0.012 0.000 1.153 44 P CA 1.096 64.189 63.100 -0.013 0.000 0.844 44 P CB -0.031 31.661 31.700 -0.014 0.000 0.787 45 N N -0.528 118.163 118.700 -0.015 0.000 2.448 45 N HA 0.361 5.101 4.740 -0.000 0.000 0.274 45 N C -0.471 175.032 175.510 -0.013 0.000 1.239 45 N CA -0.443 52.599 53.050 -0.013 0.000 0.982 45 N CB 0.782 39.259 38.487 -0.016 0.000 1.199 45 N HN -0.028 nan 8.380 nan 0.000 0.576 46 S N -0.591 115.104 115.700 -0.008 0.000 2.584 46 S HA 0.678 5.148 4.470 -0.000 0.000 0.280 46 S C -1.409 173.192 174.600 0.002 0.000 1.162 46 S CA -0.180 58.017 58.200 -0.005 0.000 0.951 46 S CB 0.889 64.087 63.200 -0.003 0.000 1.108 46 S HN 0.855 nan 8.310 nan 0.000 0.464 47 A N 3.548 126.370 122.820 0.004 0.000 5.813 47 A HA 0.680 5.000 4.320 -0.000 0.000 0.186 47 A C -1.939 175.657 177.584 0.021 0.000 0.898 47 A CA -0.468 51.578 52.037 0.015 0.000 0.822 47 A CB -0.061 18.952 19.000 0.023 0.000 2.156 47 A HN 1.109 nan 8.150 nan 0.000 1.053 48 L N 0.468 121.713 121.223 0.037 0.000 2.613 48 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 48 L C -0.572 176.348 176.870 0.083 0.000 1.453 48 L CA -0.670 54.200 54.840 0.050 0.000 0.725 48 L CB 0.911 43.001 42.059 0.051 0.000 1.013 48 L HN 0.567 nan 8.230 nan 0.000 0.520 49 R N 1.484 122.030 120.500 0.077 0.000 2.494 49 R HA -0.024 4.316 4.340 -0.000 0.000 0.291 49 R C 0.051 176.490 176.300 0.231 0.000 0.953 49 R CA 0.604 56.801 56.100 0.163 0.000 1.098 49 R CB -0.079 30.169 30.300 -0.087 0.000 0.911 49 R HN 0.162 nan 8.270 nan 0.000 0.407 50 K N 2.834 123.435 120.400 0.335 0.000 2.250 50 K HA 0.201 4.521 4.320 -0.000 0.000 0.285 50 K C -0.267 176.437 176.600 0.173 0.000 1.097 50 K CA -0.352 56.020 56.287 0.142 0.000 0.913 50 K CB 0.636 33.105 32.500 -0.051 0.000 1.179 50 K HN 0.226 nan 8.250 nan 0.000 0.462 51 V N 1.251 121.289 119.914 0.207 0.000 3.406 51 V HA 0.470 4.590 4.120 -0.000 0.000 0.305 51 V C 0.093 176.270 176.094 0.138 0.000 1.136 51 V CA -0.948 61.497 62.300 0.241 0.000 1.011 51 V CB 1.469 33.476 31.823 0.308 0.000 1.221 51 V HN 0.977 nan 8.190 nan 0.000 0.454 52 C N 0.326 119.715 119.300 0.148 0.000 3.135 52 C HA 0.540 5.000 4.460 -0.000 0.000 0.428 52 C C -0.742 174.229 174.990 -0.032 0.000 0.972 52 C CA -1.023 57.957 59.018 -0.063 0.000 1.218 52 C CB 0.397 28.087 27.740 -0.084 0.000 1.595 52 C HN 0.979 nan 8.230 nan 0.000 0.576 53 R N 2.690 123.043 120.500 -0.245 0.000 2.389 53 R HA 0.675 5.015 4.340 -0.000 0.000 0.295 53 R C -0.214 176.063 176.300 -0.038 0.000 1.075 53 R CA 0.039 56.114 56.100 -0.042 0.000 1.005 53 R CB 0.785 31.026 30.300 -0.099 0.000 0.987 53 R HN 0.791 nan 8.270 nan 0.000 0.452 54 V N 3.889 123.819 119.914 0.026 0.000 3.103 54 V HA 0.493 4.613 4.120 -0.000 0.000 0.318 54 V C -0.061 176.048 176.094 0.025 0.000 1.114 54 V CA -1.035 61.272 62.300 0.011 0.000 1.020 54 V CB 1.898 33.725 31.823 0.008 0.000 1.085 54 V HN 0.723 nan 8.190 nan 0.000 0.446 55 R N 1.562 122.074 120.500 0.020 0.000 2.494 55 R HA 0.498 4.838 4.340 -0.000 0.000 0.284 55 R C -0.742 175.577 176.300 0.031 0.000 1.525 55 R CA -0.460 55.660 56.100 0.033 0.000 1.460 55 R CB 0.231 30.549 30.300 0.030 0.000 1.134 55 R HN 0.729 nan 8.270 nan 0.000 0.592 56 L N 1.795 123.038 121.223 0.032 0.000 2.517 56 L HA -0.082 4.258 4.340 -0.000 0.000 0.294 56 L C 2.135 179.024 176.870 0.032 0.000 1.264 56 L CA 0.427 55.273 54.840 0.009 0.000 0.839 56 L CB 0.236 42.283 42.059 -0.021 0.000 1.098 56 L HN 0.649 nan 8.230 nan 0.000 0.525 57 T N -1.380 113.177 114.554 0.006 0.000 2.720 57 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 57 T C 1.362 176.085 174.700 0.039 0.000 1.037 57 T CA 1.448 63.556 62.100 0.014 0.000 1.144 57 T CB -0.562 68.303 68.868 -0.005 0.000 0.864 57 T HN 0.806 nan 8.240 nan 0.000 0.444 58 N N 2.299 121.023 118.700 0.041 0.000 2.573 58 N HA 0.154 4.894 4.740 -0.000 0.000 0.187 58 N C 1.252 176.904 175.510 0.236 0.000 1.107 58 N CA 0.740 53.845 53.050 0.092 0.000 0.918 58 N CB -0.969 37.517 38.487 -0.002 0.000 0.966 58 N HN 0.919 nan 8.380 nan 0.000 0.448 59 G N -0.633 108.301 108.800 0.223 0.000 2.638 59 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.269 59 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.269 59 G C -1.022 174.036 174.900 0.264 0.000 1.141 59 G CA -0.463 44.752 45.100 0.193 0.000 1.081 59 G HN 0.244 nan 8.290 nan 0.000 0.527 60 F N 0.614 120.552 119.950 -0.019 0.000 2.676 60 F HA 0.351 4.878 4.527 0.000 0.000 0.371 60 F C 0.627 176.423 175.800 -0.008 0.000 1.141 60 F CA -1.426 56.567 58.000 -0.012 0.000 1.133 60 F CB 1.539 40.520 39.000 -0.031 0.000 1.376 60 F HN 0.160 nan 8.300 nan 0.000 0.491 61 E N 3.608 123.851 120.200 0.072 0.000 2.030 61 E HA 0.060 4.410 4.350 -0.000 0.000 0.267 61 E C 0.272 176.947 176.600 0.124 0.000 1.172 61 E CA 0.146 56.590 56.400 0.074 0.000 1.080 61 E CB 0.174 29.896 29.700 0.038 0.000 1.080 61 E HN 0.452 nan 8.360 nan 0.000 0.446 62 V N 0.230 120.232 119.914 0.146 0.000 3.438 62 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 62 V C 0.348 176.574 176.094 0.219 0.000 1.148 62 V CA -0.690 61.740 62.300 0.218 0.000 0.994 62 V CB 1.852 33.795 31.823 0.200 0.000 1.236 62 V HN 0.276 nan 8.190 nan 0.000 0.455 63 T N 1.201 115.940 114.554 0.308 0.000 2.907 63 T HA 0.771 5.121 4.350 -0.000 0.000 0.292 63 T C -0.432 174.448 174.700 0.301 0.000 1.043 63 T CA -0.160 62.110 62.100 0.284 0.000 1.003 63 T CB 1.395 70.435 68.868 0.287 0.000 1.084 63 T HN 1.408 nan 8.240 nan 0.000 0.483 64 S N 0.993 116.828 115.700 0.225 0.000 2.546 64 S HA 0.645 5.115 4.470 -0.000 0.000 0.274 64 S C -1.547 173.134 174.600 0.136 0.000 1.121 64 S CA -0.950 57.370 58.200 0.200 0.000 0.887 64 S CB 1.496 64.778 63.200 0.136 0.000 1.094 64 S HN 0.670 nan 8.310 nan 0.000 0.474 65 Y N 1.974 122.176 120.300 -0.163 0.000 2.310 65 Y HA 0.640 5.190 4.550 -0.000 0.000 0.326 65 Y C -0.699 174.971 175.900 -0.384 0.000 1.151 65 Y CA -1.532 56.372 58.100 -0.327 0.000 1.195 65 Y CB 0.795 38.953 38.460 -0.502 0.000 1.210 65 Y HN 0.673 nan 8.280 nan 0.000 0.483 66 I N 5.923 126.047 120.570 -0.744 0.000 2.268 66 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 66 I C 0.926 176.512 176.117 -0.884 0.000 1.125 66 I CA -0.146 60.756 61.300 -0.663 0.000 1.236 66 I CB 0.068 37.745 38.000 -0.538 0.000 1.469 66 I HN 0.773 nan 8.210 nan 0.000 0.512 67 G N 3.497 111.894 108.800 -0.670 0.000 2.720 67 G HA2 0.423 4.383 3.960 -0.000 0.000 0.237 67 G HA3 0.423 4.383 3.960 -0.000 0.000 0.237 67 G C 0.463 175.320 174.900 -0.072 0.000 1.239 67 G CA 0.328 45.258 45.100 -0.284 0.000 0.847 67 G HN 1.014 nan 8.290 nan 0.000 0.593 68 G N -0.132 108.639 108.800 -0.048 0.000 2.846 68 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.660 68 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.660 68 G C -0.356 174.457 174.900 -0.144 0.000 1.464 68 G CA -0.013 44.936 45.100 -0.252 0.000 0.891 68 G HN 0.878 nan 8.290 nan 0.000 0.552 69 E N 0.650 120.771 120.200 -0.130 0.000 2.223 69 E HA 0.525 4.875 4.350 -0.000 0.000 0.282 69 E C 0.917 177.507 176.600 -0.016 0.000 1.046 69 E CA 0.999 57.365 56.400 -0.056 0.000 0.857 69 E CB 0.813 30.481 29.700 -0.053 0.000 1.055 69 E HN 2.152 nan 8.360 nan 0.000 0.409 70 G N 2.642 111.465 108.800 0.038 0.000 2.825 70 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.684 70 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.684 70 G C -0.364 174.631 174.900 0.158 0.000 1.528 70 G CA -0.090 45.075 45.100 0.107 0.000 0.963 70 G HN 0.767 nan 8.290 nan 0.000 0.577 71 H N -0.526 118.519 119.070 -0.041 0.000 4.181 71 H HA 0.629 5.185 4.556 -0.000 0.000 0.406 71 H C 0.844 176.155 175.328 -0.028 0.000 1.526 71 H CA 0.046 56.071 56.048 -0.039 0.000 1.012 71 H CB 0.573 30.305 29.762 -0.050 0.000 1.221 71 H HN 0.945 nan 8.280 nan 0.000 0.765 72 N N -0.026 118.568 118.700 -0.176 0.000 1.952 72 N HA 0.058 4.798 4.740 -0.000 0.000 0.228 72 N C -0.404 175.031 175.510 -0.125 0.000 1.398 72 N CA -0.166 52.763 53.050 -0.201 0.000 0.817 72 N CB 0.985 39.429 38.487 -0.071 0.000 1.101 72 N HN 0.367 nan 8.380 nan 0.000 0.498 73 L N 1.801 123.060 121.223 0.060 0.000 2.601 73 L HA -0.004 4.336 4.340 -0.000 0.000 0.277 73 L C 1.429 178.313 176.870 0.022 0.000 1.219 73 L CA 0.436 55.342 54.840 0.110 0.000 0.915 73 L CB 0.292 42.488 42.059 0.229 0.000 1.160 73 L HN 0.148 nan 8.230 nan 0.000 0.494 74 Q N 2.561 122.351 119.800 -0.016 0.000 2.349 74 Q HA 0.022 4.362 4.340 -0.000 0.000 0.455 74 Q C 1.181 177.129 176.000 -0.086 0.000 1.031 74 Q CA 0.745 56.517 55.803 -0.051 0.000 0.693 74 Q CB 0.292 29.003 28.738 -0.046 0.000 3.634 74 Q HN 0.767 nan 8.270 nan 0.000 0.358 75 E N -1.432 118.671 120.200 -0.162 0.000 2.564 75 E HA 0.001 4.351 4.350 -0.000 0.000 0.203 75 E C 0.937 177.316 176.600 -0.369 0.000 0.867 75 E CA 0.046 56.254 56.400 -0.320 0.000 1.250 75 E CB 0.492 29.891 29.700 -0.503 0.000 1.215 75 E HN 0.355 nan 8.360 nan 0.000 0.566 76 H N 0.959 120.022 119.070 -0.012 0.000 2.487 76 H HA 0.257 4.813 4.556 -0.000 0.000 0.290 76 H C -0.183 175.140 175.328 -0.007 0.000 1.081 76 H CA 0.337 56.379 56.048 -0.010 0.000 1.116 76 H CB 0.244 30.000 29.762 -0.009 0.000 1.560 76 H HN 0.037 nan 8.280 nan 0.000 0.548 77 S N 0.875 116.603 115.700 0.047 0.000 2.533 77 S HA 0.213 4.683 4.470 -0.000 0.000 0.282 77 S C 0.585 175.204 174.600 0.032 0.000 1.304 77 S CA -0.689 57.533 58.200 0.036 0.000 1.063 77 S CB 1.633 64.844 63.200 0.018 0.000 0.881 77 S HN 0.012 nan 8.310 nan 0.000 0.493 78 V N 5.139 125.070 119.914 0.030 0.000 2.432 78 V HA 0.402 4.522 4.120 -0.000 0.000 0.271 78 V C 0.529 176.632 176.094 0.015 0.000 1.046 78 V CA -0.511 61.802 62.300 0.021 0.000 0.945 78 V CB -0.430 31.404 31.823 0.018 0.000 0.992 78 V HN 0.927 nan 8.190 nan 0.000 0.471 79 I N 2.804 123.379 120.570 0.010 0.000 3.522 79 I HA 0.839 5.009 4.170 -0.000 0.000 0.292 79 I C -1.226 174.891 176.117 0.001 0.000 1.147 79 I CA -1.284 60.020 61.300 0.007 0.000 1.032 79 I CB 2.154 40.158 38.000 0.006 0.000 1.337 79 I HN 0.435 nan 8.210 nan 0.000 0.496 80 L N 1.739 122.963 121.223 0.001 0.000 2.401 80 L HA 0.605 4.945 4.340 -0.000 0.000 0.266 80 L C -1.103 175.769 176.870 0.003 0.000 0.991 80 L CA -0.579 54.259 54.840 -0.003 0.000 0.818 80 L CB 1.945 44.004 42.059 -0.000 0.000 1.321 80 L HN 0.416 nan 8.230 nan 0.000 0.413 81 I N 3.879 124.443 120.570 -0.010 0.000 2.385 81 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 81 I C 0.864 177.007 176.117 0.042 0.000 0.988 81 I CA -0.121 61.184 61.300 0.009 0.000 1.265 81 I CB 1.518 39.466 38.000 -0.087 0.000 1.388 81 I HN 0.800 nan 8.210 nan 0.000 0.480 82 R N 3.862 124.426 120.500 0.106 0.000 1.986 82 R HA 0.336 4.676 4.340 -0.000 0.000 0.208 82 R C 0.609 176.983 176.300 0.123 0.000 1.376 82 R CA 0.998 57.156 56.100 0.098 0.000 1.075 82 R CB 0.330 30.694 30.300 0.108 0.000 0.925 82 R HN 0.827 nan 8.270 nan 0.000 0.475 83 G N -0.318 108.586 108.800 0.173 0.000 2.519 83 G HA2 0.118 4.078 3.960 -0.000 0.000 0.229 83 G HA3 0.118 4.078 3.960 -0.000 0.000 0.229 83 G C -0.631 174.293 174.900 0.040 0.000 1.333 83 G CA -0.446 44.751 45.100 0.160 0.000 0.939 83 G HN 0.645 nan 8.290 nan 0.000 0.501 84 G N 0.159 108.963 108.800 0.006 0.000 2.687 84 G HA2 0.735 4.695 3.960 -0.000 0.000 0.301 84 G HA3 0.735 4.695 3.960 -0.000 0.000 0.301 84 G C 0.004 174.803 174.900 -0.168 0.000 1.416 84 G CA -0.442 44.562 45.100 -0.160 0.000 1.005 84 G HN 0.726 nan 8.290 nan 0.000 0.509 85 R N 0.136 120.549 120.500 -0.145 0.000 2.574 85 R HA 0.728 5.068 4.340 -0.000 0.000 0.266 85 R C -1.141 175.120 176.300 -0.065 0.000 1.157 85 R CA -0.541 55.504 56.100 -0.090 0.000 1.187 85 R CB 1.130 31.367 30.300 -0.106 0.000 1.179 85 R HN 0.227 nan 8.270 nan 0.000 0.600 86 V N 0.987 120.888 119.914 -0.022 0.000 2.577 86 V HA 0.189 4.309 4.120 -0.000 0.000 0.303 86 V C 0.761 176.819 176.094 -0.060 0.000 1.042 86 V CA -0.788 61.494 62.300 -0.030 0.000 0.872 86 V CB 1.576 33.365 31.823 -0.057 0.000 0.998 86 V HN 0.955 nan 8.190 nan 0.000 0.423 87 K N 1.995 122.360 120.400 -0.058 0.000 2.217 87 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 87 K C 0.982 177.546 176.600 -0.060 0.000 1.051 87 K CA 1.514 57.769 56.287 -0.053 0.000 0.952 87 K CB 0.262 32.737 32.500 -0.041 0.000 0.736 87 K HN 0.744 nan 8.250 nan 0.000 0.453 88 D N -0.014 120.340 120.400 -0.077 0.000 2.271 88 D HA -0.002 4.638 4.640 -0.000 0.000 0.206 88 D C -0.131 176.112 176.300 -0.095 0.000 0.967 88 D CA 0.515 54.466 54.000 -0.082 0.000 0.867 88 D CB 0.338 41.084 40.800 -0.089 0.000 0.960 88 D HN 0.055 nan 8.370 nan 0.000 0.509 89 L N 3.146 124.297 121.223 -0.119 0.000 2.264 89 L HA 0.337 4.677 4.340 -0.000 0.000 0.287 89 L C -2.200 174.620 176.870 -0.083 0.000 1.039 89 L CA -1.727 53.044 54.840 -0.115 0.000 0.829 89 L CB 0.895 42.860 42.059 -0.157 0.000 1.211 89 L HN -0.148 nan 8.230 nan 0.000 0.427 90 P HA 0.175 nan 4.420 nan 0.000 0.272 90 P C 0.802 178.069 177.300 -0.054 0.000 1.223 90 P CA 0.569 63.633 63.100 -0.060 0.000 0.784 90 P CB 1.629 33.294 31.700 -0.058 0.000 0.923 91 G N 1.442 110.218 108.800 -0.040 0.000 2.779 91 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.230 91 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.230 91 G C 0.130 175.028 174.900 -0.003 0.000 1.243 91 G CA 0.288 45.377 45.100 -0.017 0.000 0.769 91 G HN 0.555 nan 8.290 nan 0.000 0.516 92 V N 2.114 122.030 119.914 0.002 0.000 2.416 92 V HA 0.266 4.386 4.120 -0.000 0.000 0.260 92 V C 1.566 177.661 176.094 0.001 0.000 1.018 92 V CA 1.532 63.861 62.300 0.049 0.000 1.120 92 V CB 0.372 32.224 31.823 0.049 0.000 1.081 92 V HN 0.526 nan 8.190 nan 0.000 0.474 93 R N 2.294 122.735 120.500 -0.097 0.000 2.373 93 R HA 0.254 4.594 4.340 -0.000 0.000 0.221 93 R C -0.386 175.722 176.300 -0.320 0.000 0.893 93 R CA 0.063 55.998 56.100 -0.276 0.000 1.049 93 R CB 0.570 30.587 30.300 -0.473 0.000 1.119 93 R HN 0.595 nan 8.270 nan 0.000 0.535 94 Y N -0.624 119.759 120.300 0.137 0.000 2.534 94 Y HA 0.419 4.969 4.550 -0.000 0.000 0.329 94 Y C 0.351 176.423 175.900 0.286 0.000 1.154 94 Y CA -0.786 57.406 58.100 0.153 0.000 1.192 94 Y CB 1.114 39.640 38.460 0.109 0.000 1.275 94 Y HN -0.140 nan 8.280 nan 0.000 0.491 95 H N -0.527 118.682 119.070 0.231 0.000 2.747 95 H HA 0.407 4.963 4.556 0.000 0.000 0.371 95 H C -0.918 174.472 175.328 0.104 0.000 1.161 95 H CA -0.902 55.243 56.048 0.161 0.000 1.167 95 H CB 2.213 32.047 29.762 0.120 0.000 1.732 95 H HN 0.634 nan 8.280 nan 0.000 0.544 96 T N 1.701 116.285 114.554 0.050 0.000 2.899 96 T HA 0.166 4.516 4.350 -0.000 0.000 0.284 96 T C 0.202 174.915 174.700 0.022 0.000 1.004 96 T CA -0.754 61.355 62.100 0.014 0.000 1.043 96 T CB 1.130 69.966 68.868 -0.053 0.000 1.013 96 T HN 0.209 nan 8.240 nan 0.000 0.518 97 V N 3.557 123.481 119.914 0.018 0.000 2.270 97 V HA 0.256 4.376 4.120 -0.000 0.000 0.263 97 V C 0.572 176.671 176.094 0.008 0.000 1.066 97 V CA -0.980 61.328 62.300 0.012 0.000 0.857 97 V CB -0.222 31.608 31.823 0.011 0.000 1.099 97 V HN 0.643 nan 8.190 nan 0.000 0.476 98 R N 3.479 123.986 120.500 0.011 0.000 2.473 98 R HA 0.284 4.624 4.340 -0.000 0.000 0.315 98 R C 1.376 177.697 176.300 0.035 0.000 0.972 98 R CA 0.931 57.053 56.100 0.036 0.000 1.047 98 R CB -0.192 30.162 30.300 0.090 0.000 0.932 98 R HN 1.085 nan 8.270 nan 0.000 0.411 99 G N 1.159 109.978 108.800 0.031 0.000 2.436 99 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.204 99 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.204 99 G C 0.236 175.146 174.900 0.017 0.000 1.026 99 G CA -0.104 45.011 45.100 0.026 0.000 0.658 99 G HN 0.847 nan 8.290 nan 0.000 0.499 100 A N 0.964 123.792 122.820 0.013 0.000 2.366 100 A HA 0.777 5.097 4.320 -0.000 0.000 0.249 100 A C 1.723 179.312 177.584 0.010 0.000 1.084 100 A CA 0.803 52.846 52.037 0.009 0.000 0.794 100 A CB 0.016 19.020 19.000 0.006 0.000 1.034 100 A HN 1.572 nan 8.150 nan 0.000 0.491 101 L N -0.521 120.707 121.223 0.007 0.000 5.176 101 L HA -0.433 3.907 4.340 -0.000 0.000 0.053 101 L C 1.403 178.279 176.870 0.010 0.000 2.911 101 L CA 1.738 56.582 54.840 0.008 0.000 1.597 101 L CB -1.408 40.655 42.059 0.007 0.000 2.854 101 L HN 0.802 nan 8.230 nan 0.000 0.903 102 D N -0.457 119.951 120.400 0.012 0.000 2.144 102 D HA 0.021 4.661 4.640 -0.000 0.000 0.207 102 D C 0.930 177.241 176.300 0.018 0.000 0.970 102 D CA 0.898 54.907 54.000 0.014 0.000 0.853 102 D CB -0.189 40.621 40.800 0.017 0.000 1.007 102 D HN 0.427 nan 8.370 nan 0.000 0.469 103 C N 2.418 121.732 119.300 0.023 0.000 2.334 103 C HA 0.180 4.640 4.460 -0.000 0.000 0.395 103 C C 1.406 176.414 174.990 0.029 0.000 1.507 103 C CA -0.215 58.823 59.018 0.033 0.000 1.494 103 C CB -1.566 26.191 27.740 0.029 0.000 2.509 103 C HN 0.402 nan 8.230 nan 0.000 0.599 104 S N 5.270 120.989 115.700 0.032 0.000 2.607 104 S HA 0.785 5.255 4.470 -0.000 0.000 0.272 104 S C 0.233 174.856 174.600 0.040 0.000 1.166 104 S CA 0.065 58.282 58.200 0.027 0.000 1.021 104 S CB 1.064 64.274 63.200 0.017 0.000 1.113 104 S HN 1.339 nan 8.310 nan 0.000 0.531 105 G N -0.576 108.248 108.800 0.040 0.000 2.453 105 G HA2 0.553 4.513 3.960 -0.000 0.000 0.323 105 G HA3 0.553 4.513 3.960 -0.000 0.000 0.323 105 G C -0.729 174.201 174.900 0.050 0.000 1.198 105 G CA -0.935 44.202 45.100 0.061 0.000 0.959 105 G HN 0.803 nan 8.290 nan 0.000 0.482 106 V N 1.049 121.001 119.914 0.063 0.000 2.681 106 V HA 0.012 4.132 4.120 -0.000 0.000 0.306 106 V C 0.734 176.828 176.094 -0.000 0.000 1.077 106 V CA 0.227 62.529 62.300 0.004 0.000 1.224 106 V CB 0.067 31.848 31.823 -0.069 0.000 0.879 106 V HN 0.925 nan 8.190 nan 0.000 0.494 107 K N 3.819 124.210 120.400 -0.014 0.000 2.218 107 K HA 0.319 4.639 4.320 -0.000 0.000 0.276 107 K C -0.002 176.587 176.600 -0.017 0.000 1.022 107 K CA -0.354 55.926 56.287 -0.011 0.000 0.946 107 K CB 0.289 32.781 32.500 -0.014 0.000 1.000 107 K HN 0.557 nan 8.250 nan 0.000 0.468 108 D N -0.082 120.313 120.400 -0.009 0.000 2.708 108 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 108 D C -0.832 175.460 176.300 -0.014 0.000 1.146 108 D CA 0.897 54.891 54.000 -0.010 0.000 0.662 108 D CB -0.724 40.068 40.800 -0.013 0.000 1.059 108 D HN 0.620 nan 8.370 nan 0.000 0.428 109 R N 0.759 121.255 120.500 -0.007 0.000 2.229 109 R HA 0.269 4.609 4.340 -0.000 0.000 0.328 109 R C 1.011 177.320 176.300 0.015 0.000 1.009 109 R CA -0.248 55.848 56.100 -0.006 0.000 0.864 109 R CB 0.729 31.034 30.300 0.008 0.000 1.085 109 R HN -0.205 nan 8.270 nan 0.000 0.453 110 K N 2.867 123.275 120.400 0.013 0.000 2.629 110 K HA 0.154 4.474 4.320 -0.000 0.000 0.239 110 K C -0.086 176.535 176.600 0.035 0.000 1.102 110 K CA 0.278 56.577 56.287 0.021 0.000 1.019 110 K CB -0.569 31.938 32.500 0.012 0.000 1.481 110 K HN 0.591 nan 8.250 nan 0.000 0.455 111 Q N 0.700 120.519 119.800 0.031 0.000 2.304 111 Q HA 0.196 4.536 4.340 -0.000 0.000 0.301 111 Q C -0.242 175.804 176.000 0.076 0.000 1.063 111 Q CA 0.651 56.480 55.803 0.043 0.000 0.947 111 Q CB 0.126 28.885 28.738 0.034 0.000 1.201 111 Q HN 0.480 nan 8.270 nan 0.000 0.389 112 A N 2.350 125.220 122.820 0.082 0.000 2.475 112 A HA -0.272 4.048 4.320 -0.000 0.000 0.295 112 A C 0.896 178.576 177.584 0.160 0.000 1.457 112 A CA 1.157 53.265 52.037 0.119 0.000 0.734 112 A CB -1.139 17.968 19.000 0.177 0.000 1.118 112 A HN 0.938 nan 8.150 nan 0.000 0.400 113 R N 0.245 120.806 120.500 0.102 0.000 2.075 113 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 113 R C 2.650 179.002 176.300 0.087 0.000 1.114 113 R CA 1.474 57.636 56.100 0.102 0.000 0.972 113 R CB -0.261 30.076 30.300 0.061 0.000 0.869 113 R HN 0.939 nan 8.270 nan 0.000 0.437 114 S N 0.759 116.487 115.700 0.046 0.000 2.389 114 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 114 S C 0.414 175.004 174.600 -0.016 0.000 1.048 114 S CA 1.383 59.590 58.200 0.012 0.000 1.117 114 S CB -0.122 63.075 63.200 -0.005 0.000 1.020 114 S HN 0.192 nan 8.310 nan 0.000 0.430 115 K N -0.193 120.162 120.400 -0.074 0.000 2.380 115 K HA 0.127 4.447 4.320 -0.000 0.000 0.267 115 K C -0.141 176.339 176.600 -0.200 0.000 0.990 115 K CA 0.638 56.748 56.287 -0.296 0.000 0.946 115 K CB -0.094 32.072 32.500 -0.557 0.000 0.937 115 K HN 0.547 nan 8.250 nan 0.000 0.491 116 Y N -1.240 119.069 120.300 0.014 0.000 4.569 116 Y HA -0.234 4.316 4.550 -0.000 0.000 0.237 116 Y C 0.759 176.660 175.900 0.002 0.000 1.090 116 Y CA 0.339 58.441 58.100 0.003 0.000 2.052 116 Y CB -2.369 36.091 38.460 0.000 0.000 1.621 116 Y HN 0.977 nan 8.280 nan 0.000 0.682 117 G N 0.522 109.366 108.800 0.073 0.000 2.256 117 G HA2 0.008 3.968 3.960 -0.000 0.000 0.218 117 G HA3 0.008 3.968 3.960 -0.000 0.000 0.218 117 G C -0.605 174.335 174.900 0.066 0.000 0.485 117 G CA 0.297 45.429 45.100 0.053 0.000 1.003 117 G HN 0.901 nan 8.290 nan 0.000 0.360 118 V N 3.963 123.913 119.914 0.059 0.000 2.610 118 V HA 0.334 4.454 4.120 -0.000 0.000 0.298 118 V C 0.136 176.252 176.094 0.036 0.000 1.067 118 V CA -1.519 60.812 62.300 0.051 0.000 0.894 118 V CB 1.831 33.694 31.823 0.066 0.000 1.015 118 V HN 0.771 nan 8.190 nan 0.000 0.432 119 K N 2.863 123.279 120.400 0.026 0.000 2.276 119 K HA 0.320 4.640 4.320 -0.000 0.000 0.259 119 K C 0.318 176.929 176.600 0.019 0.000 1.001 119 K CA -0.606 55.693 56.287 0.019 0.000 0.927 119 K CB 1.235 33.744 32.500 0.014 0.000 0.969 119 K HN 0.666 nan 8.250 nan 0.000 0.490 120 R N 2.319 122.829 120.500 0.016 0.000 2.585 120 R HA -0.027 4.313 4.340 -0.000 0.000 0.275 120 R C -1.218 175.090 176.300 0.013 0.000 1.018 120 R CA -0.779 55.330 56.100 0.015 0.000 1.072 120 R CB 0.165 30.472 30.300 0.012 0.000 0.953 120 R HN 0.509 nan 8.270 nan 0.000 0.419 121 P HA -0.146 nan 4.420 nan 0.000 0.210 121 P C -0.460 176.844 177.300 0.007 0.000 1.141 121 P CA 1.518 64.624 63.100 0.009 0.000 0.757 121 P CB 0.263 31.968 31.700 0.009 0.000 0.567 122 K N -2.996 117.408 120.400 0.006 0.000 3.074 122 K HA 0.491 4.811 4.320 -0.000 0.000 0.199 122 K C 0.561 177.164 176.600 0.005 0.000 2.101 122 K CA 0.270 56.560 56.287 0.005 0.000 1.479 122 K CB -0.472 32.031 32.500 0.004 0.000 2.392 122 K HN 0.379 nan 8.250 nan 0.000 0.591 123 A N 0.000 122.822 122.820 0.004 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 0.004 0.000 0.836 123 A CB 0.000 19.002 19.000 0.003 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486