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 3df1_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 0.194 114.748 114.554 -0.000 0.000 2.918 2 T HA 0.366 4.716 4.350 0.000 0.000 0.302 2 T C 1.813 176.513 174.700 -0.000 0.000 1.045 2 T CA 0.538 62.638 62.100 -0.000 0.000 1.114 2 T CB 0.494 69.362 68.868 -0.000 0.000 0.965 2 T HN 0.768 nan 8.240 nan 0.000 0.540 3 V N 5.006 124.919 119.914 -0.000 0.000 2.231 3 V HA -0.237 3.883 4.120 0.000 0.000 0.250 3 V C 2.569 178.663 176.094 -0.000 0.000 1.058 3 V CA 2.487 64.787 62.300 -0.000 0.000 1.022 3 V CB -1.188 30.635 31.823 -0.000 0.000 0.640 3 V HN 0.845 nan 8.190 nan 0.000 0.445 4 N N -0.367 118.333 118.700 -0.000 0.000 2.069 4 N HA -0.250 4.490 4.740 0.000 0.000 0.196 4 N C 1.912 177.422 175.510 0.000 0.000 1.024 4 N CA 1.950 55.000 53.050 0.000 0.000 0.869 4 N CB -0.299 38.188 38.487 0.000 0.000 1.035 4 N HN 0.589 nan 8.380 nan 0.000 0.434 5 Q N -0.016 119.784 119.800 0.000 0.000 1.985 5 Q HA -0.163 4.177 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 1.544 57.347 55.803 0.000 0.000 0.851 5 Q CB -0.346 28.392 28.738 -0.000 0.000 0.921 5 Q HN 0.406 nan 8.270 nan 0.000 0.418 6 L N 0.142 121.365 121.223 0.000 0.000 1.997 6 L HA -0.264 4.076 4.340 0.000 0.000 0.216 6 L C 2.418 179.289 176.870 0.000 0.000 1.074 6 L CA 1.209 56.049 54.840 0.000 0.000 0.763 6 L CB -1.113 40.946 42.059 -0.000 0.000 0.890 6 L HN 0.142 nan 8.230 nan 0.000 0.434 7 V N -0.367 119.547 119.914 0.000 0.000 2.546 7 V HA -0.292 3.828 4.120 0.000 0.000 0.254 7 V C 2.562 178.656 176.094 0.000 0.000 1.076 7 V CA 2.143 64.443 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 0.507 nan 8.190 nan 0.000 0.470 8 R N 0.387 120.888 120.500 0.000 0.000 2.254 8 R HA 0.079 4.419 4.340 0.000 0.000 0.193 8 R C 0.950 177.250 176.300 0.001 0.000 0.929 8 R CA 0.354 56.454 56.100 0.000 0.000 1.038 8 R CB 0.384 30.684 30.300 0.000 0.000 1.009 8 R HN 0.324 nan 8.270 nan 0.000 0.512 9 K N 1.378 121.778 120.400 0.000 0.000 2.920 9 K HA 0.351 4.671 4.320 0.000 0.000 0.175 9 K C -2.709 173.891 176.600 0.000 0.000 1.099 9 K CA -2.453 53.834 56.287 0.000 0.000 0.939 9 K CB 1.221 33.722 32.500 0.000 0.000 1.148 9 K HN -0.074 nan 8.250 nan 0.000 0.613 10 P HA 0.007 nan 4.420 nan 0.000 0.270 10 P C -0.293 177.007 177.300 0.000 0.000 1.221 10 P CA -0.127 62.973 63.100 0.000 0.000 0.788 10 P CB 0.491 32.191 31.700 0.001 0.000 0.904 11 R N 0.727 121.227 120.500 0.000 0.000 2.784 11 R HA 0.453 4.793 4.340 0.000 0.000 0.266 11 R C -0.058 176.242 176.300 0.000 0.000 1.044 11 R CA 0.039 56.139 56.100 0.000 0.000 1.151 11 R CB -0.278 30.021 30.300 -0.000 0.000 1.037 11 R HN 0.522 nan 8.270 nan 0.000 0.478 12 A N 3.329 126.149 122.820 0.000 0.000 2.855 12 A HA 0.233 4.553 4.320 0.000 0.000 0.313 12 A C 1.006 178.591 177.584 0.000 0.000 1.173 12 A CA -0.825 51.213 52.037 0.001 0.000 0.753 12 A CB 0.516 19.516 19.000 0.001 0.000 1.200 12 A HN 0.703 nan 8.150 nan 0.000 0.442 13 R N 1.995 122.495 120.500 0.000 0.000 2.221 13 R HA -0.004 4.336 4.340 0.000 0.000 0.215 13 R C 0.578 176.878 176.300 0.000 0.000 1.092 13 R CA 1.779 57.879 56.100 -0.000 0.000 0.858 13 R CB -0.886 29.414 30.300 -0.000 0.000 0.791 13 R HN 0.785 nan 8.270 nan 0.000 0.442 14 K N -1.185 119.216 120.400 0.001 0.000 4.085 14 K HA 0.048 4.368 4.320 0.000 0.000 0.515 14 K C -0.573 176.028 176.600 0.002 0.000 0.970 14 K CA 0.141 56.429 56.287 0.001 0.000 0.835 14 K CB 0.001 32.501 32.500 0.000 0.000 1.590 14 K HN 0.299 nan 8.250 nan 0.000 0.659 15 V N -2.560 117.355 119.914 0.003 0.000 3.426 15 V HA 0.538 4.659 4.120 0.000 0.000 0.461 15 V C 0.468 176.564 176.094 0.004 0.000 1.576 15 V CA -0.206 62.096 62.300 0.004 0.000 1.732 15 V CB 0.180 32.006 31.823 0.006 0.000 1.199 15 V HN 1.046 nan 8.190 nan 0.000 0.603 16 A N 2.396 125.217 122.820 0.002 0.000 2.602 16 A HA 0.171 4.492 4.320 0.000 0.000 0.257 16 A C 1.035 178.620 177.584 0.003 0.000 0.973 16 A CA 1.101 53.139 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 0.947 nan 8.150 nan 0.000 0.492 17 K N 2.777 123.180 120.400 0.005 0.000 2.400 17 K HA 0.465 4.785 4.320 0.000 0.000 0.253 17 K C 0.738 177.341 176.600 0.005 0.000 1.076 17 K CA 0.178 56.471 56.287 0.009 0.000 0.887 17 K CB -0.398 32.111 32.500 0.015 0.000 1.168 17 K HN 0.703 nan 8.250 nan 0.000 0.505 18 S N -0.925 114.781 115.700 0.009 0.000 2.654 18 S HA 0.224 4.694 4.470 0.000 0.000 0.283 18 S C 0.162 174.757 174.600 -0.008 0.000 1.180 18 S CA -0.522 57.680 58.200 0.003 0.000 1.021 18 S CB 0.425 63.633 63.200 0.013 0.000 1.018 18 S HN 0.592 nan 8.310 nan 0.000 0.532 19 N N 0.789 119.473 118.700 -0.026 0.000 2.424 19 N HA 0.087 4.827 4.740 0.000 0.000 0.178 19 N C -0.101 175.350 175.510 -0.099 0.000 1.060 19 N CA 0.538 53.555 53.050 -0.054 0.000 0.901 19 N CB 0.020 38.471 38.487 -0.060 0.000 0.979 19 N HN 0.527 nan 8.380 nan 0.000 0.451 20 V N -2.855 117.014 119.914 -0.074 0.000 2.555 20 V HA 0.445 4.565 4.120 0.000 0.000 0.283 20 V C -2.935 173.232 176.094 0.122 0.000 1.020 20 V CA -1.923 60.302 62.300 -0.124 0.000 0.883 20 V CB 1.977 33.649 31.823 -0.251 0.000 1.030 20 V HN -0.084 nan 8.190 nan 0.000 0.448 21 P HA 0.237 nan 4.420 nan 0.000 0.241 21 P C 0.860 178.214 177.300 0.089 0.000 1.760 21 P CA 0.340 63.530 63.100 0.149 0.000 1.081 21 P CB 0.871 32.675 31.700 0.173 0.000 1.975 22 A N 2.773 125.656 122.820 0.105 0.000 2.235 22 A HA 0.124 4.444 4.320 0.000 0.000 0.208 22 A C 0.803 178.265 177.584 -0.203 0.000 1.172 22 A CA -0.056 51.939 52.037 -0.069 0.000 0.786 22 A CB -0.875 18.147 19.000 0.036 0.000 0.804 22 A HN 0.474 nan 8.150 nan 0.000 0.479 23 L N -2.160 118.940 121.223 -0.205 0.000 0.606 23 L HA -0.263 4.077 4.340 0.000 0.000 0.356 23 L C 0.453 177.249 176.870 -0.123 0.000 1.005 23 L CA 1.552 56.262 54.840 -0.216 0.000 1.222 23 L CB -1.019 40.809 42.059 -0.384 0.000 0.015 23 L HN 0.759 nan 8.230 nan 0.000 0.100 24 E N 2.046 122.195 120.200 -0.085 0.000 2.885 24 E HA -0.264 4.086 4.350 0.000 0.000 0.267 24 E C 0.968 177.544 176.600 -0.040 0.000 1.100 24 E CA 1.357 57.725 56.400 -0.053 0.000 0.779 24 E CB -1.272 28.396 29.700 -0.054 0.000 1.383 24 E HN 2.104 nan 8.360 nan 0.000 0.443 25 A N -1.760 121.038 122.820 -0.037 0.000 2.799 25 A HA -0.333 3.987 4.320 0.000 0.000 0.287 25 A C 0.676 178.248 177.584 -0.021 0.000 1.484 25 A CA 1.140 53.165 52.037 -0.021 0.000 0.813 25 A CB -2.542 16.449 19.000 -0.014 0.000 1.009 25 A HN 0.521 nan 8.150 nan 0.000 0.545 26 C N 1.071 120.350 119.300 -0.035 0.000 2.648 26 C HA 0.345 4.805 4.460 0.000 0.000 0.419 26 C C 0.599 175.578 174.990 -0.018 0.000 1.352 26 C CA -0.129 58.869 59.018 -0.033 0.000 1.816 26 C CB 0.113 27.821 27.740 -0.053 0.000 2.598 26 C HN 0.680 nan 8.230 nan 0.000 0.598 27 P HA -0.093 nan 4.420 nan 0.000 0.226 27 P C -0.150 177.151 177.300 0.002 0.000 1.153 27 P CA 1.475 64.574 63.100 -0.002 0.000 0.777 27 P CB 0.260 31.957 31.700 -0.005 0.000 0.794 28 Q N -1.564 118.229 119.800 -0.011 0.000 2.598 28 Q HA 0.318 4.658 4.340 0.000 0.000 0.237 28 Q C -1.300 174.678 176.000 -0.036 0.000 0.914 28 Q CA -0.701 55.093 55.803 -0.014 0.000 1.065 28 Q CB 0.789 29.525 28.738 -0.004 0.000 1.586 28 Q HN -0.192 nan 8.270 nan 0.000 0.484 29 K N 2.048 122.412 120.400 -0.061 0.000 2.138 29 K HA 0.473 4.793 4.320 0.000 0.000 0.263 29 K C -0.289 176.276 176.600 -0.059 0.000 0.965 29 K CA -0.764 55.477 56.287 -0.076 0.000 0.868 29 K CB 2.395 34.817 32.500 -0.130 0.000 1.083 29 K HN 0.674 nan 8.250 nan 0.000 0.443 30 R N 0.510 120.985 120.500 -0.042 0.000 2.441 30 R HA 0.364 4.704 4.340 0.000 0.000 0.284 30 R C -0.019 176.265 176.300 -0.026 0.000 1.070 30 R CA -0.072 56.012 56.100 -0.026 0.000 1.047 30 R CB 0.633 30.923 30.300 -0.016 0.000 1.016 30 R HN 0.748 nan 8.270 nan 0.000 0.477 31 G N 0.790 109.579 108.800 -0.017 0.000 2.685 31 G HA2 0.419 4.379 3.960 0.000 0.000 0.298 31 G HA3 0.419 4.379 3.960 0.000 0.000 0.298 31 G C -0.125 174.778 174.900 0.004 0.000 1.277 31 G CA -0.747 44.347 45.100 -0.011 0.000 0.986 31 G HN 0.451 nan 8.290 nan 0.000 0.487 32 V N -0.973 118.947 119.914 0.011 0.000 3.570 32 V HA 0.167 4.287 4.120 0.000 0.000 0.257 32 V C 0.988 177.095 176.094 0.021 0.000 1.272 32 V CA 0.319 62.633 62.300 0.024 0.000 1.079 32 V CB -0.353 31.490 31.823 0.034 0.000 0.829 32 V HN 1.081 nan 8.190 nan 0.000 0.454 33 C N 2.519 121.822 119.300 0.004 0.000 1.632 33 C HA -0.181 4.279 4.460 0.000 0.000 0.231 33 C C 1.814 176.783 174.990 -0.036 0.000 0.744 33 C CA 0.930 59.936 59.018 -0.020 0.000 3.239 33 C CB -1.258 26.471 27.740 -0.019 0.000 1.832 33 C HN 0.843 nan 8.230 nan 0.000 0.254 34 T N 0.810 115.330 114.554 -0.055 0.000 3.015 34 T HA 0.367 4.717 4.350 0.000 0.000 0.250 34 T C 0.508 175.126 174.700 -0.136 0.000 1.057 34 T CA 0.624 62.684 62.100 -0.066 0.000 1.066 34 T CB 0.210 69.059 68.868 -0.033 0.000 0.959 34 T HN 0.826 nan 8.240 nan 0.000 0.488 35 R N 0.788 121.165 120.500 -0.206 0.000 2.663 35 R HA 0.541 4.881 4.340 0.000 0.000 0.267 35 R C -1.942 174.134 176.300 -0.375 0.000 1.038 35 R CA -0.813 55.100 56.100 -0.312 0.000 0.886 35 R CB 1.931 31.967 30.300 -0.440 0.000 1.249 35 R HN 0.186 nan 8.270 nan 0.000 0.463 36 V N 1.455 121.196 119.914 -0.290 0.000 2.266 36 V HA 0.564 4.684 4.120 0.000 0.000 0.271 36 V C -0.258 175.767 176.094 -0.115 0.000 1.032 36 V CA -0.872 61.325 62.300 -0.172 0.000 0.806 36 V CB 0.211 32.031 31.823 -0.004 0.000 1.052 36 V HN 0.521 nan 8.190 nan 0.000 0.449 37 Y N 3.069 123.380 120.300 0.019 0.000 2.183 37 Y HA 0.514 5.064 4.550 0.000 0.000 0.380 37 Y C 1.783 177.700 175.900 0.028 0.000 1.308 37 Y CA 0.478 58.592 58.100 0.023 0.000 1.813 37 Y CB 0.379 38.854 38.460 0.024 0.000 1.584 37 Y HN 0.806 nan 8.280 nan 0.000 0.665 38 T N -4.412 110.287 114.554 0.242 0.000 4.722 38 T HA 0.035 4.385 4.350 0.000 0.000 0.321 38 T C -0.204 174.547 174.700 0.085 0.000 0.886 38 T CA -0.105 62.078 62.100 0.137 0.000 0.714 38 T CB -1.603 67.331 68.868 0.111 0.000 0.929 38 T HN 0.679 nan 8.240 nan 0.000 0.537 39 T N 2.397 116.985 114.554 0.057 0.000 2.785 39 T HA 0.327 4.677 4.350 0.000 0.000 0.341 39 T C 0.577 175.270 174.700 -0.013 0.000 1.093 39 T CA 0.142 62.236 62.100 -0.010 0.000 1.103 39 T CB 0.133 68.943 68.868 -0.096 0.000 1.011 39 T HN 0.423 nan 8.240 nan 0.000 0.549 40 T N 1.659 116.200 114.554 -0.023 0.000 2.909 40 T HA 0.490 4.840 4.350 0.000 0.000 0.289 40 T C -1.894 172.781 174.700 -0.042 0.000 1.005 40 T CA -1.370 60.717 62.100 -0.022 0.000 1.084 40 T CB 0.535 69.394 68.868 -0.015 0.000 0.975 40 T HN 0.654 nan 8.240 nan 0.000 0.509 41 P HA 0.165 nan 4.420 nan 0.000 0.280 41 P C 0.531 177.803 177.300 -0.047 0.000 1.278 41 P CA -0.578 62.489 63.100 -0.056 0.000 0.787 41 P CB 0.708 32.378 31.700 -0.051 0.000 1.163 42 K N 0.060 120.432 120.400 -0.048 0.000 2.797 42 K HA -0.061 4.259 4.320 0.000 0.000 0.307 42 K C 1.819 178.402 176.600 -0.029 0.000 1.072 42 K CA 0.722 56.986 56.287 -0.039 0.000 0.981 42 K CB -0.359 32.117 32.500 -0.039 0.000 1.078 42 K HN 0.405 nan 8.250 nan 0.000 0.459 43 K N 0.722 121.107 120.400 -0.025 0.000 2.076 43 K HA 0.000 4.320 4.320 0.000 0.000 0.204 43 K C -0.458 176.132 176.600 -0.016 0.000 1.051 43 K CA 0.710 56.985 56.287 -0.019 0.000 0.949 43 K CB -1.394 31.095 32.500 -0.018 0.000 0.726 43 K HN 0.340 nan 8.250 nan 0.000 0.443 44 P HA -0.101 nan 4.420 nan 0.000 0.216 44 P C -0.274 177.019 177.300 -0.011 0.000 1.153 44 P CA 1.101 64.194 63.100 -0.013 0.000 0.844 44 P CB -0.033 31.659 31.700 -0.013 0.000 0.787 45 N N -0.531 118.160 118.700 -0.015 0.000 2.448 45 N HA 0.361 5.101 4.740 0.000 0.000 0.274 45 N C -0.461 175.042 175.510 -0.012 0.000 1.239 45 N CA -0.446 52.597 53.050 -0.012 0.000 0.982 45 N CB 0.765 39.242 38.487 -0.015 0.000 1.199 45 N HN -0.027 nan 8.380 nan 0.000 0.576 46 S N -0.629 115.066 115.700 -0.007 0.000 2.584 46 S HA 0.674 5.144 4.470 0.000 0.000 0.280 46 S C -1.410 173.192 174.600 0.003 0.000 1.162 46 S CA -0.173 58.024 58.200 -0.004 0.000 0.951 46 S CB 0.879 64.077 63.200 -0.002 0.000 1.108 46 S HN 0.856 nan 8.310 nan 0.000 0.464 47 A N 3.551 126.374 122.820 0.005 0.000 5.813 47 A HA 0.685 5.005 4.320 0.000 0.000 0.186 47 A C -1.920 175.677 177.584 0.022 0.000 0.898 47 A CA -0.453 51.594 52.037 0.017 0.000 0.822 47 A CB -0.070 18.945 19.000 0.024 0.000 2.156 47 A HN 1.118 nan 8.150 nan 0.000 1.053 48 L N 0.447 121.693 121.223 0.039 0.000 2.613 48 L HA 0.301 4.641 4.340 0.000 0.000 0.275 48 L C -0.579 176.342 176.870 0.084 0.000 1.453 48 L CA -0.665 54.206 54.840 0.051 0.000 0.725 48 L CB 0.903 42.993 42.059 0.052 0.000 1.013 48 L HN 0.567 nan 8.230 nan 0.000 0.520 49 R N 1.484 122.032 120.500 0.080 0.000 2.494 49 R HA -0.026 4.314 4.340 0.000 0.000 0.291 49 R C 0.038 176.478 176.300 0.232 0.000 0.953 49 R CA 0.620 56.821 56.100 0.168 0.000 1.098 49 R CB -0.080 30.173 30.300 -0.079 0.000 0.911 49 R HN 0.159 nan 8.270 nan 0.000 0.407 50 K N 2.806 123.407 120.400 0.334 0.000 2.250 50 K HA 0.209 4.529 4.320 0.000 0.000 0.285 50 K C -0.275 176.431 176.600 0.175 0.000 1.097 50 K CA -0.368 56.005 56.287 0.143 0.000 0.913 50 K CB 0.672 33.142 32.500 -0.050 0.000 1.179 50 K HN 0.224 nan 8.250 nan 0.000 0.462 51 V N 1.252 121.290 119.914 0.206 0.000 3.406 51 V HA 0.476 4.596 4.120 0.000 0.000 0.305 51 V C 0.077 176.253 176.094 0.136 0.000 1.136 51 V CA -0.943 61.500 62.300 0.239 0.000 1.011 51 V CB 1.462 33.468 31.823 0.305 0.000 1.221 51 V HN 0.982 nan 8.190 nan 0.000 0.454 52 C N 0.213 119.599 119.300 0.144 0.000 3.178 52 C HA 0.549 5.009 4.460 0.000 0.000 0.428 52 C C -0.741 174.229 174.990 -0.034 0.000 0.967 52 C CA -1.030 57.948 59.018 -0.066 0.000 1.205 52 C CB 0.416 28.105 27.740 -0.084 0.000 1.584 52 C HN 0.973 nan 8.230 nan 0.000 0.591 53 R N 2.563 122.917 120.500 -0.244 0.000 2.347 53 R HA 0.675 5.015 4.340 0.000 0.000 0.304 53 R C -0.232 176.046 176.300 -0.038 0.000 1.072 53 R CA 0.024 56.098 56.100 -0.043 0.000 0.980 53 R CB 0.775 31.017 30.300 -0.097 0.000 0.986 53 R HN 0.787 nan 8.270 nan 0.000 0.448 54 V N 3.924 123.853 119.914 0.026 0.000 3.103 54 V HA 0.489 4.610 4.120 0.000 0.000 0.318 54 V C -0.039 176.070 176.094 0.024 0.000 1.114 54 V CA -1.027 61.279 62.300 0.011 0.000 1.020 54 V CB 1.890 33.718 31.823 0.007 0.000 1.085 54 V HN 0.720 nan 8.190 nan 0.000 0.446 55 R N 1.625 122.136 120.500 0.019 0.000 2.477 55 R HA 0.496 4.836 4.340 0.000 0.000 0.285 55 R C -0.732 175.586 176.300 0.030 0.000 1.415 55 R CA -0.459 55.660 56.100 0.033 0.000 1.446 55 R CB 0.225 30.543 30.300 0.030 0.000 1.110 55 R HN 0.728 nan 8.270 nan 0.000 0.590 56 L N 1.835 123.077 121.223 0.031 0.000 2.517 56 L HA -0.080 4.260 4.340 0.000 0.000 0.294 56 L C 2.126 179.014 176.870 0.030 0.000 1.264 56 L CA 0.422 55.267 54.840 0.007 0.000 0.839 56 L CB 0.250 42.295 42.059 -0.023 0.000 1.098 56 L HN 0.653 nan 8.230 nan 0.000 0.525 57 T N -1.358 113.198 114.554 0.004 0.000 2.684 57 T HA -0.210 4.140 4.350 0.000 0.000 0.267 57 T C 1.363 176.085 174.700 0.037 0.000 1.036 57 T CA 1.456 63.563 62.100 0.012 0.000 1.148 57 T CB -0.565 68.299 68.868 -0.006 0.000 0.863 57 T HN 0.803 nan 8.240 nan 0.000 0.436 58 N N 2.310 121.032 118.700 0.036 0.000 2.520 58 N HA 0.154 4.894 4.740 0.000 0.000 0.185 58 N C 1.268 176.916 175.510 0.230 0.000 1.068 58 N CA 0.753 53.854 53.050 0.085 0.000 0.911 58 N CB -0.971 37.507 38.487 -0.015 0.000 0.961 58 N HN 0.920 nan 8.380 nan 0.000 0.446 59 G N -0.669 108.265 108.800 0.223 0.000 2.638 59 G HA2 -0.167 3.793 3.960 0.000 0.000 0.269 59 G HA3 -0.167 3.793 3.960 0.000 0.000 0.269 59 G C -1.028 174.040 174.900 0.281 0.000 1.141 59 G CA -0.485 44.735 45.100 0.200 0.000 1.081 59 G HN 0.239 nan 8.290 nan 0.000 0.527 60 F N 0.626 120.564 119.950 -0.020 0.000 2.676 60 F HA 0.355 4.882 4.527 0.000 0.000 0.371 60 F C 0.617 176.412 175.800 -0.008 0.000 1.141 60 F CA -1.450 56.542 58.000 -0.012 0.000 1.133 60 F CB 1.552 40.533 39.000 -0.031 0.000 1.376 60 F HN 0.156 nan 8.300 nan 0.000 0.491 61 E N 3.650 123.893 120.200 0.072 0.000 2.030 61 E HA 0.069 4.419 4.350 0.000 0.000 0.267 61 E C 0.287 176.960 176.600 0.122 0.000 1.172 61 E CA 0.140 56.583 56.400 0.073 0.000 1.080 61 E CB 0.206 29.928 29.700 0.037 0.000 1.080 61 E HN 0.460 nan 8.360 nan 0.000 0.446 62 V N 0.287 120.287 119.914 0.144 0.000 3.438 62 V HA 0.636 4.756 4.120 0.000 0.000 0.298 62 V C 0.333 176.558 176.094 0.218 0.000 1.148 62 V CA -0.666 61.764 62.300 0.216 0.000 0.994 62 V CB 1.847 33.792 31.823 0.204 0.000 1.236 62 V HN 0.285 nan 8.190 nan 0.000 0.455 63 T N 1.151 115.889 114.554 0.306 0.000 2.906 63 T HA 0.769 5.119 4.350 0.000 0.000 0.295 63 T C -0.474 174.406 174.700 0.299 0.000 1.061 63 T CA -0.153 62.116 62.100 0.281 0.000 1.000 63 T CB 1.397 70.436 68.868 0.286 0.000 1.103 63 T HN 1.408 nan 8.240 nan 0.000 0.486 64 S N 0.994 116.828 115.700 0.223 0.000 2.546 64 S HA 0.652 5.122 4.470 0.000 0.000 0.274 64 S C -1.543 173.139 174.600 0.136 0.000 1.121 64 S CA -0.950 57.370 58.200 0.200 0.000 0.887 64 S CB 1.505 64.787 63.200 0.136 0.000 1.094 64 S HN 0.670 nan 8.310 nan 0.000 0.474 65 Y N 1.936 122.139 120.300 -0.162 0.000 2.310 65 Y HA 0.634 5.184 4.550 0.000 0.000 0.326 65 Y C -0.686 174.979 175.900 -0.392 0.000 1.151 65 Y CA -1.533 56.369 58.100 -0.329 0.000 1.195 65 Y CB 0.785 38.945 38.460 -0.500 0.000 1.210 65 Y HN 0.672 nan 8.280 nan 0.000 0.483 66 I N 5.929 126.060 120.570 -0.733 0.000 2.268 66 I HA 0.289 4.459 4.170 0.000 0.000 0.290 66 I C 0.925 176.521 176.117 -0.869 0.000 1.125 66 I CA -0.144 60.764 61.300 -0.654 0.000 1.236 66 I CB 0.059 37.739 38.000 -0.533 0.000 1.469 66 I HN 0.772 nan 8.210 nan 0.000 0.512 67 G N 3.476 111.876 108.800 -0.667 0.000 2.720 67 G HA2 0.422 4.382 3.960 0.000 0.000 0.237 67 G HA3 0.422 4.382 3.960 0.000 0.000 0.237 67 G C 0.462 175.322 174.900 -0.067 0.000 1.239 67 G CA 0.335 45.264 45.100 -0.284 0.000 0.847 67 G HN 1.012 nan 8.290 nan 0.000 0.593 68 G N -0.109 108.668 108.800 -0.039 0.000 2.846 68 G HA2 -0.041 3.919 3.960 0.000 0.000 0.660 68 G HA3 -0.041 3.919 3.960 0.000 0.000 0.660 68 G C -0.360 174.457 174.900 -0.140 0.000 1.464 68 G CA -0.022 44.934 45.100 -0.240 0.000 0.891 68 G HN 0.879 nan 8.290 nan 0.000 0.552 69 E N 0.645 120.768 120.200 -0.128 0.000 2.223 69 E HA 0.524 4.874 4.350 0.000 0.000 0.282 69 E C 0.923 177.513 176.600 -0.015 0.000 1.046 69 E CA 1.000 57.367 56.400 -0.055 0.000 0.857 69 E CB 0.807 30.476 29.700 -0.053 0.000 1.055 69 E HN 2.155 nan 8.360 nan 0.000 0.409 70 G N 2.635 111.458 108.800 0.039 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 -0.361 174.635 174.900 0.159 0.000 1.528 70 G CA -0.086 45.078 45.100 0.108 0.000 0.963 70 G HN 0.769 nan 8.290 nan 0.000 0.577 71 H N -0.532 118.514 119.070 -0.040 0.000 4.181 71 H HA 0.626 5.182 4.556 0.000 0.000 0.406 71 H C 0.853 176.165 175.328 -0.028 0.000 1.526 71 H CA 0.050 56.075 56.048 -0.038 0.000 1.012 71 H CB 0.560 30.292 29.762 -0.049 0.000 1.221 71 H HN 0.938 nan 8.280 nan 0.000 0.765 72 N N -0.017 118.575 118.700 -0.179 0.000 1.952 72 N HA 0.058 4.798 4.740 0.000 0.000 0.228 72 N C -0.382 175.050 175.510 -0.131 0.000 1.398 72 N CA -0.166 52.762 53.050 -0.204 0.000 0.817 72 N CB 1.011 39.455 38.487 -0.072 0.000 1.101 72 N HN 0.367 nan 8.380 nan 0.000 0.498 73 L N 1.784 123.040 121.223 0.055 0.000 2.601 73 L HA -0.011 4.329 4.340 0.000 0.000 0.277 73 L C 1.420 178.302 176.870 0.020 0.000 1.219 73 L CA 0.454 55.358 54.840 0.108 0.000 0.915 73 L CB 0.288 42.486 42.059 0.232 0.000 1.160 73 L HN 0.154 nan 8.230 nan 0.000 0.494 74 Q N 2.521 122.311 119.800 -0.017 0.000 2.349 74 Q HA 0.032 4.372 4.340 0.000 0.000 0.455 74 Q C 1.170 177.119 176.000 -0.085 0.000 1.031 74 Q CA 0.710 56.483 55.803 -0.050 0.000 0.693 74 Q CB 0.302 29.013 28.738 -0.045 0.000 3.634 74 Q HN 0.767 nan 8.270 nan 0.000 0.358 75 E N -1.411 118.694 120.200 -0.158 0.000 2.564 75 E HA 0.003 4.353 4.350 0.000 0.000 0.203 75 E C 0.945 177.327 176.600 -0.364 0.000 0.867 75 E CA 0.043 56.253 56.400 -0.316 0.000 1.250 75 E CB 0.495 29.897 29.700 -0.496 0.000 1.215 75 E HN 0.349 nan 8.360 nan 0.000 0.566 76 H N 0.976 120.039 119.070 -0.012 0.000 2.507 76 H HA 0.257 4.813 4.556 0.000 0.000 0.294 76 H C -0.194 175.129 175.328 -0.007 0.000 1.064 76 H CA 0.338 56.379 56.048 -0.010 0.000 1.138 76 H CB 0.217 29.974 29.762 -0.009 0.000 1.515 76 H HN 0.036 nan 8.280 nan 0.000 0.547 77 S N 0.870 116.599 115.700 0.047 0.000 2.533 77 S HA 0.210 4.680 4.470 0.000 0.000 0.282 77 S C 0.589 175.208 174.600 0.032 0.000 1.304 77 S CA -0.690 57.532 58.200 0.036 0.000 1.063 77 S CB 1.622 64.833 63.200 0.018 0.000 0.881 77 S HN 0.012 nan 8.310 nan 0.000 0.493 78 V N 5.162 125.094 119.914 0.030 0.000 2.432 78 V HA 0.397 4.517 4.120 0.000 0.000 0.271 78 V C 0.529 176.632 176.094 0.014 0.000 1.046 78 V CA -0.499 61.813 62.300 0.021 0.000 0.945 78 V CB -0.452 31.382 31.823 0.018 0.000 0.992 78 V HN 0.925 nan 8.190 nan 0.000 0.471 79 I N 2.834 123.410 120.570 0.009 0.000 3.522 79 I HA 0.841 5.011 4.170 0.000 0.000 0.292 79 I C -1.205 174.913 176.117 0.000 0.000 1.147 79 I CA -1.285 60.019 61.300 0.007 0.000 1.032 79 I CB 2.160 40.163 38.000 0.005 0.000 1.337 79 I HN 0.438 nan 8.210 nan 0.000 0.496 80 L N 1.743 122.966 121.223 0.001 0.000 2.388 80 L HA 0.612 4.952 4.340 0.000 0.000 0.264 80 L C -1.124 175.747 176.870 0.003 0.000 0.998 80 L CA -0.577 54.261 54.840 -0.004 0.000 0.817 80 L CB 1.937 43.996 42.059 -0.001 0.000 1.338 80 L HN 0.419 nan 8.230 nan 0.000 0.414 81 I N 3.813 124.377 120.570 -0.010 0.000 2.428 81 I HA 0.391 4.561 4.170 0.000 0.000 0.296 81 I C 0.833 176.976 176.117 0.043 0.000 0.985 81 I CA -0.133 61.173 61.300 0.010 0.000 1.260 81 I CB 1.522 39.472 38.000 -0.084 0.000 1.389 81 I HN 0.803 nan 8.210 nan 0.000 0.484 82 R N 3.719 124.284 120.500 0.107 0.000 1.986 82 R HA 0.362 4.702 4.340 0.000 0.000 0.208 82 R C 0.552 176.926 176.300 0.123 0.000 1.376 82 R CA 0.938 57.097 56.100 0.098 0.000 1.075 82 R CB 0.365 30.730 30.300 0.108 0.000 0.925 82 R HN 0.824 nan 8.270 nan 0.000 0.475 83 G N -0.278 108.624 108.800 0.170 0.000 2.519 83 G HA2 0.137 4.097 3.960 0.000 0.000 0.229 83 G HA3 0.137 4.097 3.960 0.000 0.000 0.229 83 G C -0.675 174.247 174.900 0.037 0.000 1.333 83 G CA -0.431 44.761 45.100 0.154 0.000 0.939 83 G HN 0.645 nan 8.290 nan 0.000 0.501 84 G N 0.191 108.993 108.800 0.003 0.000 2.707 84 G HA2 0.731 4.691 3.960 0.000 0.000 0.299 84 G HA3 0.731 4.691 3.960 0.000 0.000 0.299 84 G C -0.009 174.789 174.900 -0.170 0.000 1.442 84 G CA -0.461 44.543 45.100 -0.160 0.000 1.009 84 G HN 0.724 nan 8.290 nan 0.000 0.515 85 R N 0.094 120.506 120.500 -0.146 0.000 2.574 85 R HA 0.731 5.071 4.340 0.000 0.000 0.266 85 R C -1.136 175.124 176.300 -0.068 0.000 1.157 85 R CA -0.554 55.491 56.100 -0.092 0.000 1.187 85 R CB 1.116 31.352 30.300 -0.106 0.000 1.179 85 R HN 0.224 nan 8.270 nan 0.000 0.600 86 V N 0.982 120.881 119.914 -0.025 0.000 2.577 86 V HA 0.183 4.303 4.120 0.000 0.000 0.303 86 V C 0.788 176.845 176.094 -0.063 0.000 1.042 86 V CA -0.782 61.498 62.300 -0.034 0.000 0.872 86 V CB 1.546 33.330 31.823 -0.065 0.000 0.998 86 V HN 0.952 nan 8.190 nan 0.000 0.423 87 K N 2.071 122.436 120.400 -0.059 0.000 2.155 87 K HA -0.115 4.205 4.320 0.000 0.000 0.203 87 K C 1.005 177.569 176.600 -0.060 0.000 1.052 87 K CA 1.592 57.847 56.287 -0.054 0.000 0.948 87 K CB 0.255 32.730 32.500 -0.041 0.000 0.728 87 K HN 0.742 nan 8.250 nan 0.000 0.448 88 D N -0.045 120.309 120.400 -0.078 0.000 2.249 88 D HA -0.003 4.637 4.640 0.000 0.000 0.205 88 D C -0.140 176.103 176.300 -0.095 0.000 0.962 88 D CA 0.531 54.483 54.000 -0.081 0.000 0.860 88 D CB 0.327 41.074 40.800 -0.089 0.000 0.955 88 D HN 0.053 nan 8.370 nan 0.000 0.505 89 L N 3.094 124.245 121.223 -0.119 0.000 2.264 89 L HA 0.337 4.677 4.340 0.000 0.000 0.287 89 L C -2.200 174.621 176.870 -0.082 0.000 1.039 89 L CA -1.732 53.040 54.840 -0.115 0.000 0.829 89 L CB 0.894 42.859 42.059 -0.157 0.000 1.211 89 L HN -0.143 nan 8.230 nan 0.000 0.427 90 P HA 0.175 nan 4.420 nan 0.000 0.272 90 P C 0.801 178.069 177.300 -0.052 0.000 1.223 90 P CA 0.568 63.632 63.100 -0.059 0.000 0.784 90 P CB 1.630 33.296 31.700 -0.057 0.000 0.923 91 G N 1.452 110.229 108.800 -0.039 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 0.133 175.032 174.900 -0.002 0.000 1.243 91 G CA 0.286 45.377 45.100 -0.016 0.000 0.769 91 G HN 0.554 nan 8.290 nan 0.000 0.516 92 V N 2.132 122.048 119.914 0.003 0.000 2.416 92 V HA 0.261 4.381 4.120 0.000 0.000 0.260 92 V C 1.571 177.665 176.094 0.001 0.000 1.018 92 V CA 1.530 63.859 62.300 0.049 0.000 1.120 92 V CB 0.341 32.194 31.823 0.049 0.000 1.081 92 V HN 0.527 nan 8.190 nan 0.000 0.474 93 R N 2.277 122.719 120.500 -0.097 0.000 2.373 93 R HA 0.252 4.592 4.340 0.000 0.000 0.221 93 R C -0.387 175.722 176.300 -0.319 0.000 0.893 93 R CA 0.065 56.001 56.100 -0.274 0.000 1.049 93 R CB 0.563 30.581 30.300 -0.469 0.000 1.119 93 R HN 0.592 nan 8.270 nan 0.000 0.535 94 Y N -0.595 119.786 120.300 0.136 0.000 2.496 94 Y HA 0.416 4.966 4.550 0.000 0.000 0.331 94 Y C 0.353 176.422 175.900 0.282 0.000 1.140 94 Y CA -0.782 57.409 58.100 0.152 0.000 1.166 94 Y CB 1.117 39.642 38.460 0.109 0.000 1.249 94 Y HN -0.138 nan 8.280 nan 0.000 0.479 95 H N -0.488 118.720 119.070 0.230 0.000 2.747 95 H HA 0.408 4.964 4.556 0.000 0.000 0.371 95 H C -0.901 174.489 175.328 0.104 0.000 1.161 95 H CA -0.895 55.249 56.048 0.161 0.000 1.167 95 H CB 2.200 32.033 29.762 0.119 0.000 1.732 95 H HN 0.636 nan 8.280 nan 0.000 0.544 96 T N 1.689 116.271 114.554 0.047 0.000 2.899 96 T HA 0.164 4.514 4.350 0.000 0.000 0.284 96 T C 0.195 174.907 174.700 0.020 0.000 1.004 96 T CA -0.745 61.362 62.100 0.012 0.000 1.043 96 T CB 1.116 69.951 68.868 -0.055 0.000 1.013 96 T HN 0.211 nan 8.240 nan 0.000 0.518 97 V N 3.541 123.464 119.914 0.016 0.000 2.270 97 V HA 0.255 4.375 4.120 0.000 0.000 0.263 97 V C 0.557 176.656 176.094 0.007 0.000 1.066 97 V CA -0.979 61.328 62.300 0.011 0.000 0.857 97 V CB -0.216 31.613 31.823 0.011 0.000 1.099 97 V HN 0.643 nan 8.190 nan 0.000 0.476 98 R N 3.446 123.952 120.500 0.010 0.000 2.488 98 R HA 0.273 4.613 4.340 0.000 0.000 0.317 98 R C 1.380 177.700 176.300 0.034 0.000 0.941 98 R CA 0.937 57.058 56.100 0.035 0.000 1.076 98 R CB -0.231 30.121 30.300 0.087 0.000 0.917 98 R HN 1.080 nan 8.270 nan 0.000 0.407 99 G N 1.154 109.972 108.800 0.031 0.000 2.436 99 G HA2 -0.256 3.704 3.960 0.000 0.000 0.204 99 G HA3 -0.256 3.704 3.960 0.000 0.000 0.204 99 G C 0.232 175.142 174.900 0.017 0.000 1.026 99 G CA -0.107 45.008 45.100 0.025 0.000 0.658 99 G HN 0.848 nan 8.290 nan 0.000 0.499 100 A N 0.969 123.797 122.820 0.013 0.000 2.425 100 A HA 0.774 5.094 4.320 0.000 0.000 0.242 100 A C 1.713 179.302 177.584 0.009 0.000 1.077 100 A CA 0.832 52.874 52.037 0.009 0.000 0.781 100 A CB 0.011 19.014 19.000 0.006 0.000 1.020 100 A HN 1.586 nan 8.150 nan 0.000 0.494 101 L N -0.453 120.774 121.223 0.007 0.000 5.176 101 L HA -0.430 3.910 4.340 0.000 0.000 0.053 101 L C 1.383 178.259 176.870 0.010 0.000 2.911 101 L CA 1.712 56.556 54.840 0.007 0.000 1.597 101 L CB -1.386 40.677 42.059 0.007 0.000 2.854 101 L HN 0.795 nan 8.230 nan 0.000 0.903 102 D N -0.457 119.950 120.400 0.012 0.000 2.144 102 D HA 0.023 4.663 4.640 0.000 0.000 0.207 102 D C 0.921 177.231 176.300 0.018 0.000 0.970 102 D CA 0.900 54.908 54.000 0.014 0.000 0.853 102 D CB -0.183 40.627 40.800 0.017 0.000 1.007 102 D HN 0.422 nan 8.370 nan 0.000 0.469 103 C N 2.424 121.738 119.300 0.023 0.000 2.437 103 C HA 0.190 4.650 4.460 0.000 0.000 0.399 103 C C 1.406 176.414 174.990 0.029 0.000 1.478 103 C CA -0.244 58.793 59.018 0.032 0.000 1.538 103 C CB -1.569 26.188 27.740 0.028 0.000 2.506 103 C HN 0.397 nan 8.230 nan 0.000 0.603 104 S N 5.260 120.979 115.700 0.032 0.000 2.607 104 S HA 0.780 5.250 4.470 0.000 0.000 0.272 104 S C 0.234 174.858 174.600 0.040 0.000 1.166 104 S CA 0.072 58.288 58.200 0.027 0.000 1.021 104 S CB 1.069 64.279 63.200 0.017 0.000 1.113 104 S HN 1.328 nan 8.310 nan 0.000 0.531 105 G N -0.574 108.249 108.800 0.040 0.000 2.453 105 G HA2 0.552 4.512 3.960 0.000 0.000 0.323 105 G HA3 0.552 4.512 3.960 0.000 0.000 0.323 105 G C -0.732 174.198 174.900 0.050 0.000 1.198 105 G CA -0.935 44.201 45.100 0.061 0.000 0.959 105 G HN 0.809 nan 8.290 nan 0.000 0.482 106 V N 1.057 121.009 119.914 0.064 0.000 2.681 106 V HA 0.010 4.130 4.120 0.000 0.000 0.306 106 V C 0.732 176.826 176.094 -0.001 0.000 1.077 106 V CA 0.224 62.527 62.300 0.005 0.000 1.224 106 V CB 0.040 31.821 31.823 -0.070 0.000 0.879 106 V HN 0.921 nan 8.190 nan 0.000 0.494 107 K N 3.858 124.250 120.400 -0.015 0.000 2.270 107 K HA 0.319 4.639 4.320 0.000 0.000 0.276 107 K C 0.006 176.595 176.600 -0.018 0.000 1.023 107 K CA -0.345 55.935 56.287 -0.012 0.000 0.955 107 K CB 0.295 32.787 32.500 -0.014 0.000 0.975 107 K HN 0.556 nan 8.250 nan 0.000 0.471 108 D N -0.080 120.313 120.400 -0.010 0.000 2.708 108 D HA -0.191 4.449 4.640 0.000 0.000 0.236 108 D C -0.826 175.464 176.300 -0.016 0.000 1.146 108 D CA 0.893 54.887 54.000 -0.011 0.000 0.662 108 D CB -0.726 40.066 40.800 -0.014 0.000 1.059 108 D HN 0.622 nan 8.370 nan 0.000 0.428 109 R N 0.774 121.268 120.500 -0.009 0.000 2.221 109 R HA 0.263 4.603 4.340 0.000 0.000 0.327 109 R C 1.015 177.323 176.300 0.014 0.000 1.033 109 R CA -0.214 55.881 56.100 -0.009 0.000 0.887 109 R CB 0.713 31.016 30.300 0.006 0.000 1.057 109 R HN -0.204 nan 8.270 nan 0.000 0.455 110 K N 2.867 123.274 120.400 0.011 0.000 2.629 110 K HA 0.154 4.474 4.320 0.000 0.000 0.239 110 K C -0.077 176.543 176.600 0.033 0.000 1.102 110 K CA 0.288 56.587 56.287 0.019 0.000 1.019 110 K CB -0.578 31.928 32.500 0.011 0.000 1.481 110 K HN 0.591 nan 8.250 nan 0.000 0.455 111 Q N 0.675 120.493 119.800 0.030 0.000 2.304 111 Q HA 0.194 4.534 4.340 0.000 0.000 0.301 111 Q C -0.246 175.799 176.000 0.074 0.000 1.063 111 Q CA 0.653 56.482 55.803 0.042 0.000 0.947 111 Q CB 0.133 28.891 28.738 0.033 0.000 1.201 111 Q HN 0.479 nan 8.270 nan 0.000 0.389 112 A N 2.344 125.214 122.820 0.082 0.000 2.475 112 A HA -0.274 4.046 4.320 0.000 0.000 0.295 112 A C 0.897 178.577 177.584 0.161 0.000 1.457 112 A CA 1.170 53.278 52.037 0.119 0.000 0.734 112 A CB -1.119 17.987 19.000 0.176 0.000 1.118 112 A HN 0.937 nan 8.150 nan 0.000 0.400 113 R N 0.242 120.804 120.500 0.103 0.000 2.093 113 R HA -0.034 4.306 4.340 0.000 0.000 0.224 113 R C 2.649 179.002 176.300 0.089 0.000 1.101 113 R CA 1.463 57.625 56.100 0.103 0.000 0.979 113 R CB -0.251 30.086 30.300 0.061 0.000 0.877 113 R HN 0.938 nan 8.270 nan 0.000 0.441 114 S N 0.772 116.501 115.700 0.048 0.000 2.389 114 S HA -0.195 4.275 4.470 0.000 0.000 0.229 114 S C 0.410 175.002 174.600 -0.013 0.000 1.048 114 S CA 1.370 59.578 58.200 0.014 0.000 1.117 114 S CB -0.118 63.080 63.200 -0.004 0.000 1.020 114 S HN 0.190 nan 8.310 nan 0.000 0.430 115 K N -0.166 120.190 120.400 -0.072 0.000 2.380 115 K HA 0.124 4.444 4.320 0.000 0.000 0.267 115 K C -0.154 176.327 176.600 -0.199 0.000 0.990 115 K CA 0.656 56.767 56.287 -0.294 0.000 0.946 115 K CB -0.101 32.067 32.500 -0.554 0.000 0.937 115 K HN 0.552 nan 8.250 nan 0.000 0.491 116 Y N -1.251 119.058 120.300 0.014 0.000 4.569 116 Y HA -0.232 4.318 4.550 0.000 0.000 0.237 116 Y C 0.757 176.658 175.900 0.002 0.000 1.090 116 Y CA 0.335 58.437 58.100 0.002 0.000 2.052 116 Y CB -2.362 36.098 38.460 -0.000 0.000 1.621 116 Y HN 0.978 nan 8.280 nan 0.000 0.682 117 G N 0.537 109.381 108.800 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 -0.604 174.336 174.900 0.066 0.000 0.485 117 G CA 0.302 45.434 45.100 0.053 0.000 1.003 117 G HN 0.898 nan 8.290 nan 0.000 0.360 118 V N 3.910 123.860 119.914 0.059 0.000 2.610 118 V HA 0.351 4.471 4.120 0.000 0.000 0.298 118 V C 0.113 176.228 176.094 0.036 0.000 1.067 118 V CA -1.518 60.813 62.300 0.051 0.000 0.894 118 V CB 1.870 33.733 31.823 0.066 0.000 1.015 118 V HN 0.765 nan 8.190 nan 0.000 0.432 119 K N 2.866 123.281 120.400 0.026 0.000 2.219 119 K HA 0.344 4.664 4.320 0.000 0.000 0.258 119 K C 0.297 176.908 176.600 0.019 0.000 1.008 119 K CA -0.633 55.666 56.287 0.019 0.000 0.928 119 K CB 1.251 33.759 32.500 0.014 0.000 0.983 119 K HN 0.668 nan 8.250 nan 0.000 0.484 120 R N 2.319 122.828 120.500 0.016 0.000 2.585 120 R HA -0.029 4.311 4.340 0.000 0.000 0.275 120 R C -1.222 175.086 176.300 0.012 0.000 1.018 120 R CA -0.763 55.346 56.100 0.015 0.000 1.072 120 R CB 0.159 30.466 30.300 0.012 0.000 0.953 120 R HN 0.510 nan 8.270 nan 0.000 0.419 121 P HA -0.147 nan 4.420 nan 0.000 0.210 121 P C -0.459 176.845 177.300 0.007 0.000 1.141 121 P CA 1.526 64.631 63.100 0.009 0.000 0.757 121 P CB 0.261 31.966 31.700 0.009 0.000 0.567 122 K N -3.026 117.378 120.400 0.006 0.000 3.074 122 K HA 0.494 4.814 4.320 0.000 0.000 0.199 122 K C 0.554 177.157 176.600 0.004 0.000 2.101 122 K CA 0.268 56.558 56.287 0.005 0.000 1.479 122 K CB -0.453 32.049 32.500 0.004 0.000 2.392 122 K HN 0.380 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