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 3ofy_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 1.038 115.592 114.554 0.000 0.000 2.919 2 T HA 0.357 4.707 4.350 -0.000 0.000 0.302 2 T C 2.103 176.803 174.700 0.000 0.000 1.031 2 T CA 0.138 62.238 62.100 0.000 0.000 1.127 2 T CB 1.353 70.221 68.868 0.000 0.000 0.952 2 T HN 1.300 nan 8.240 nan 0.000 0.540 3 V N 1.723 121.638 119.914 0.000 0.000 2.222 3 V HA -0.319 3.801 4.120 -0.000 0.000 0.252 3 V C 2.223 178.317 176.094 0.000 0.000 1.060 3 V CA 1.963 64.263 62.300 0.000 0.000 1.027 3 V CB -0.961 30.862 31.823 0.000 0.000 0.644 3 V HN 0.853 nan 8.190 nan 0.000 0.448 4 N N -0.006 118.694 118.700 0.000 0.000 2.060 4 N HA -0.312 4.428 4.740 -0.000 0.000 0.195 4 N C 2.034 177.544 175.510 0.001 0.000 1.028 4 N CA 2.470 55.521 53.050 0.001 0.000 0.861 4 N CB -0.313 38.175 38.487 0.000 0.000 1.029 4 N HN 0.737 nan 8.380 nan 0.000 0.428 5 Q N 0.714 120.514 119.800 0.001 0.000 2.047 5 Q HA -0.134 4.206 4.340 -0.000 0.000 0.211 5 Q C 2.154 178.154 176.000 0.001 0.000 1.005 5 Q CA 1.833 57.637 55.803 0.001 0.000 0.866 5 Q CB -0.211 28.527 28.738 0.001 0.000 0.938 5 Q HN 0.386 nan 8.270 nan 0.000 0.414 6 L N -0.862 120.362 121.223 0.001 0.000 2.240 6 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 6 L C 0.960 177.831 176.870 0.001 0.000 1.106 6 L CA 0.016 54.856 54.840 0.001 0.000 0.793 6 L CB 0.004 42.064 42.059 0.001 0.000 0.927 6 L HN -0.019 nan 8.230 nan 0.000 0.446 7 V N 1.073 120.988 119.914 0.001 0.000 2.085 7 V HA 0.016 4.136 4.120 -0.000 0.000 0.282 7 V C 1.034 177.129 176.094 0.001 0.000 1.787 7 V CA 0.766 63.066 62.300 0.001 0.000 1.715 7 V CB -1.045 30.779 31.823 0.001 0.000 1.501 7 V HN 0.502 nan 8.190 nan 0.000 0.506 8 R N 0.669 121.169 120.500 0.001 0.000 1.769 8 R HA 0.083 4.423 4.340 -0.000 0.000 0.030 8 R C -0.678 175.623 176.300 0.001 0.000 0.820 8 R CA 0.225 56.326 56.100 0.001 0.000 3.450 8 R CB 0.288 30.589 30.300 0.001 0.000 0.830 8 R HN 0.426 nan 8.270 nan 0.000 0.571 9 K N 1.794 122.195 120.400 0.001 0.000 2.637 9 K HA 0.422 4.742 4.320 -0.000 0.000 0.248 9 K C -2.797 173.804 176.600 0.001 0.000 0.971 9 K CA -1.771 54.517 56.287 0.001 0.000 0.858 9 K CB 2.528 35.029 32.500 0.001 0.000 1.170 9 K HN -0.028 nan 8.250 nan 0.000 0.443 10 P HA 0.278 nan 4.420 nan 0.000 0.293 10 P C -0.687 176.614 177.300 0.001 0.000 1.304 10 P CA -0.734 62.366 63.100 0.001 0.000 0.767 10 P CB 0.616 32.317 31.700 0.001 0.000 1.247 11 R N -0.576 119.925 120.500 0.001 0.000 2.491 11 R HA 0.404 4.744 4.340 -0.000 0.000 0.283 11 R C 0.052 176.353 176.300 0.001 0.000 1.072 11 R CA -0.245 55.855 56.100 0.001 0.000 1.048 11 R CB -0.427 29.873 30.300 0.001 0.000 0.983 11 R HN 0.516 nan 8.270 nan 0.000 0.450 12 A N 4.552 127.373 122.820 0.001 0.000 2.736 12 A HA 0.218 4.538 4.320 -0.000 0.000 0.335 12 A C 0.401 177.986 177.584 0.002 0.000 1.446 12 A CA -0.542 51.496 52.037 0.002 0.000 1.028 12 A CB 0.012 19.013 19.000 0.002 0.000 1.154 12 A HN 0.625 nan 8.150 nan 0.000 0.507 13 R N 2.332 122.833 120.500 0.002 0.000 2.234 13 R HA 0.328 4.668 4.340 -0.000 0.000 0.324 13 R C -0.279 176.023 176.300 0.002 0.000 1.054 13 R CA -0.328 55.773 56.100 0.002 0.000 0.912 13 R CB 0.445 30.746 30.300 0.001 0.000 1.030 13 R HN 0.607 nan 8.270 nan 0.000 0.455 14 K N 3.414 123.815 120.400 0.002 0.000 2.240 14 K HA 0.195 4.515 4.320 -0.000 0.000 0.271 14 K C -0.485 176.117 176.600 0.003 0.000 1.018 14 K CA -0.879 55.410 56.287 0.003 0.000 0.874 14 K CB 1.812 34.313 32.500 0.003 0.000 1.098 14 K HN 0.328 nan 8.250 nan 0.000 0.458 15 V N 2.327 122.243 119.914 0.004 0.000 2.434 15 V HA 0.248 4.368 4.120 -0.000 0.000 0.281 15 V C 0.915 177.011 176.094 0.004 0.000 1.005 15 V CA -0.214 62.089 62.300 0.004 0.000 1.089 15 V CB -1.156 30.671 31.823 0.006 0.000 0.978 15 V HN 0.944 nan 8.190 nan 0.000 0.474 16 A N 5.515 128.337 122.820 0.003 0.000 2.325 16 A HA 0.312 4.632 4.320 -0.000 0.000 0.283 16 A C 0.692 178.278 177.584 0.003 0.000 1.211 16 A CA 0.489 52.528 52.037 0.002 0.000 0.850 16 A CB 0.114 19.113 19.000 -0.000 0.000 1.122 16 A HN 1.163 nan 8.150 nan 0.000 0.515 17 K N -0.171 120.230 120.400 0.002 0.000 2.316 17 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 17 K C -0.456 176.144 176.600 -0.001 0.000 0.934 17 K CA -0.101 56.188 56.287 0.003 0.000 0.802 17 K CB 1.607 34.109 32.500 0.004 0.000 1.171 17 K HN 0.585 nan 8.250 nan 0.000 0.426 18 S N 1.272 116.972 115.700 -0.000 0.000 2.562 18 S HA 0.004 4.474 4.470 -0.000 0.000 0.281 18 S C 0.417 175.009 174.600 -0.012 0.000 1.333 18 S CA -0.294 57.904 58.200 -0.004 0.000 1.052 18 S CB -0.174 63.025 63.200 -0.001 0.000 0.884 18 S HN 0.797 nan 8.310 nan 0.000 0.506 19 N N 1.833 120.520 118.700 -0.021 0.000 2.322 19 N HA 0.160 4.900 4.740 -0.000 0.000 0.216 19 N C -0.219 175.249 175.510 -0.069 0.000 1.144 19 N CA -0.189 52.834 53.050 -0.045 0.000 0.830 19 N CB 0.417 38.873 38.487 -0.051 0.000 1.034 19 N HN 0.391 nan 8.380 nan 0.000 0.484 20 V N -4.003 115.900 119.914 -0.018 0.000 3.076 20 V HA 0.394 4.514 4.120 -0.000 0.000 0.374 20 V C -2.404 173.727 176.094 0.062 0.000 1.303 20 V CA -1.097 61.242 62.300 0.064 0.000 1.602 20 V CB 0.756 32.672 31.823 0.154 0.000 1.167 20 V HN -0.023 nan 8.190 nan 0.000 0.596 21 P HA 0.126 nan 4.420 nan 0.000 0.242 21 P C 1.064 178.169 177.300 -0.326 0.000 1.197 21 P CA 1.253 64.297 63.100 -0.094 0.000 0.765 21 P CB 0.548 32.219 31.700 -0.048 0.000 0.936 22 A N -0.533 122.057 122.820 -0.384 0.000 2.370 22 A HA 0.266 4.586 4.320 -0.000 0.000 0.238 22 A C 1.510 178.764 177.584 -0.550 0.000 1.289 22 A CA 0.155 51.632 52.037 -0.933 0.000 0.885 22 A CB -0.961 17.615 19.000 -0.706 0.000 0.961 22 A HN 0.194 nan 8.150 nan 0.000 0.499 23 L N -1.688 119.367 121.223 -0.279 0.000 2.920 23 L HA 0.192 4.532 4.340 -0.000 0.000 0.257 23 L C 0.044 176.863 176.870 -0.084 0.000 1.150 23 L CA -0.121 54.624 54.840 -0.159 0.000 0.959 23 L CB -0.177 41.833 42.059 -0.081 0.000 1.321 23 L HN 0.413 nan 8.230 nan 0.000 0.555 24 E N 1.065 121.213 120.200 -0.085 0.000 2.202 24 E HA -0.306 4.044 4.350 -0.000 0.000 0.214 24 E C 0.754 177.350 176.600 -0.007 0.000 1.303 24 E CA 0.342 56.728 56.400 -0.023 0.000 0.714 24 E CB -1.366 28.347 29.700 0.021 0.000 1.130 24 E HN 0.556 nan 8.360 nan 0.000 0.356 25 A N -2.099 120.715 122.820 -0.010 0.000 3.009 25 A HA -0.231 4.089 4.320 -0.000 0.000 0.264 25 A C 0.144 177.725 177.584 -0.004 0.000 1.408 25 A CA 0.770 52.805 52.037 -0.002 0.000 0.789 25 A CB -2.113 16.889 19.000 0.003 0.000 1.040 25 A HN 0.606 nan 8.150 nan 0.000 0.576 26 C N 0.192 119.486 119.300 -0.011 0.000 2.396 26 C HA 0.588 5.048 4.460 -0.000 0.000 0.321 26 C C -0.155 174.829 174.990 -0.011 0.000 1.233 26 C CA -0.581 58.430 59.018 -0.011 0.000 1.440 26 C CB 1.406 29.137 27.740 -0.015 0.000 2.110 26 C HN 0.537 nan 8.230 nan 0.000 0.473 27 P HA -0.160 nan 4.420 nan 0.000 0.218 27 P C 0.084 177.382 177.300 -0.003 0.000 1.146 27 P CA 1.830 64.929 63.100 -0.002 0.000 0.820 27 P CB 0.310 32.008 31.700 -0.004 0.000 0.778 28 Q N -2.669 117.122 119.800 -0.014 0.000 2.738 28 Q HA 0.519 4.859 4.340 -0.000 0.000 0.301 28 Q C -0.983 174.994 176.000 -0.039 0.000 0.901 28 Q CA -0.851 54.938 55.803 -0.023 0.000 0.756 28 Q CB 1.499 30.231 28.738 -0.010 0.000 1.463 28 Q HN -0.206 nan 8.270 nan 0.000 0.432 29 K N 0.552 120.919 120.400 -0.056 0.000 2.536 29 K HA 0.485 4.805 4.320 -0.000 0.000 0.269 29 K C -1.200 175.372 176.600 -0.047 0.000 0.965 29 K CA -0.692 55.560 56.287 -0.058 0.000 0.860 29 K CB 3.226 35.668 32.500 -0.097 0.000 1.423 29 K HN 0.700 nan 8.250 nan 0.000 0.438 30 R N 0.215 120.698 120.500 -0.029 0.000 2.368 30 R HA 0.616 4.956 4.340 -0.000 0.000 0.302 30 R C -0.401 175.886 176.300 -0.021 0.000 1.002 30 R CA -0.351 55.737 56.100 -0.019 0.000 0.929 30 R CB 1.171 31.467 30.300 -0.006 0.000 1.073 30 R HN 0.716 nan 8.270 nan 0.000 0.464 31 G N 1.347 110.134 108.800 -0.022 0.000 2.542 31 G HA2 0.340 4.300 3.960 -0.000 0.000 0.311 31 G HA3 0.340 4.300 3.960 -0.000 0.000 0.311 31 G C 0.183 175.074 174.900 -0.016 0.000 1.298 31 G CA -0.703 44.383 45.100 -0.022 0.000 0.973 31 G HN 0.470 nan 8.290 nan 0.000 0.487 32 V N 0.683 120.588 119.914 -0.015 0.000 3.510 32 V HA 0.003 4.123 4.120 -0.000 0.000 0.270 32 V C 1.542 177.609 176.094 -0.044 0.000 1.201 32 V CA 0.546 62.840 62.300 -0.011 0.000 1.166 32 V CB -1.083 30.740 31.823 0.001 0.000 0.825 32 V HN 1.160 nan 8.190 nan 0.000 0.484 33 C N 1.589 120.855 119.300 -0.056 0.000 2.329 33 C HA -0.239 4.221 4.460 -0.000 0.000 0.248 33 C C 1.744 176.650 174.990 -0.141 0.000 1.015 33 C CA 0.676 59.644 59.018 -0.082 0.000 2.869 33 C CB -2.028 25.673 27.740 -0.065 0.000 1.688 33 C HN 0.737 nan 8.230 nan 0.000 0.347 34 T N 5.085 119.552 114.554 -0.144 0.000 2.472 34 T HA -0.033 4.317 4.350 -0.000 0.000 0.249 34 T C 1.209 175.776 174.700 -0.221 0.000 1.205 34 T CA 1.428 63.413 62.100 -0.193 0.000 1.268 34 T CB -0.046 68.739 68.868 -0.138 0.000 0.872 34 T HN 0.802 nan 8.240 nan 0.000 0.393 35 R N 0.358 120.721 120.500 -0.227 0.000 2.943 35 R HA 0.648 4.988 4.340 -0.000 0.000 0.246 35 R C -0.771 175.349 176.300 -0.300 0.000 1.201 35 R CA -0.933 54.984 56.100 -0.306 0.000 1.056 35 R CB 0.815 30.831 30.300 -0.472 0.000 1.243 35 R HN 0.351 nan 8.270 nan 0.000 0.498 36 V N -1.432 118.279 119.914 -0.338 0.000 2.454 36 V HA 0.473 4.593 4.120 -0.000 0.000 0.267 36 V C -0.575 175.425 176.094 -0.158 0.000 0.993 36 V CA -0.911 61.261 62.300 -0.214 0.000 0.836 36 V CB 0.069 31.825 31.823 -0.111 0.000 1.055 36 V HN 0.575 nan 8.190 nan 0.000 0.452 37 Y N 2.331 122.603 120.300 -0.047 0.000 2.314 37 Y HA 0.653 5.203 4.550 -0.000 0.000 0.359 37 Y C 1.385 177.257 175.900 -0.046 0.000 1.360 37 Y CA 0.121 58.199 58.100 -0.037 0.000 1.697 37 Y CB 1.531 39.969 38.460 -0.037 0.000 1.630 37 Y HN 0.694 nan 8.280 nan 0.000 0.583 38 T N -1.827 112.837 114.554 0.183 0.000 3.201 38 T HA 0.166 4.516 4.350 -0.000 0.000 0.338 38 T C -0.544 174.161 174.700 0.008 0.000 1.095 38 T CA -0.861 61.271 62.100 0.054 0.000 1.426 38 T CB 0.140 69.038 68.868 0.049 0.000 0.956 38 T HN 0.639 nan 8.240 nan 0.000 0.551 39 T N 1.759 116.307 114.554 -0.011 0.000 2.766 39 T HA 0.541 4.891 4.350 -0.000 0.000 0.295 39 T C 0.458 175.145 174.700 -0.021 0.000 1.024 39 T CA 0.061 62.141 62.100 -0.033 0.000 1.018 39 T CB 0.645 69.495 68.868 -0.031 0.000 1.002 39 T HN 0.840 nan 8.240 nan 0.000 0.532 40 T N 1.699 116.241 114.554 -0.020 0.000 2.794 40 T HA 0.610 4.959 4.350 -0.000 0.000 0.280 40 T C -2.638 172.063 174.700 0.003 0.000 0.987 40 T CA -1.703 60.393 62.100 -0.007 0.000 0.993 40 T CB 1.109 69.970 68.868 -0.012 0.000 0.939 40 T HN 0.596 nan 8.240 nan 0.000 0.449 41 P HA 0.121 nan 4.420 nan 0.000 0.268 41 P C 0.003 177.312 177.300 0.015 0.000 1.208 41 P CA -0.440 62.676 63.100 0.027 0.000 0.777 41 P CB 0.933 32.656 31.700 0.038 0.000 0.875 42 K N 1.450 121.859 120.400 0.015 0.000 2.731 42 K HA 0.076 4.396 4.320 -0.000 0.000 0.284 42 K C 0.542 177.147 176.600 0.009 0.000 1.027 42 K CA -0.368 55.924 56.287 0.008 0.000 1.040 42 K CB 0.186 32.690 32.500 0.006 0.000 1.334 42 K HN 0.311 nan 8.250 nan 0.000 0.498 43 K N -1.443 118.960 120.400 0.005 0.000 2.009 43 K HA -0.186 4.134 4.320 -0.000 0.000 0.262 43 K C -1.726 174.877 176.600 0.006 0.000 1.647 43 K CA 1.229 57.519 56.287 0.005 0.000 0.655 43 K CB -2.404 30.100 32.500 0.007 0.000 0.797 43 K HN 0.668 nan 8.250 nan 0.000 0.855 44 P HA 0.004 nan 4.420 nan 0.000 0.245 44 P C -0.303 177.003 177.300 0.010 0.000 1.212 44 P CA 0.567 63.672 63.100 0.007 0.000 0.774 44 P CB 0.060 31.763 31.700 0.006 0.000 0.999 45 N N 0.680 119.388 118.700 0.013 0.000 2.434 45 N HA 0.160 4.900 4.740 -0.000 0.000 0.272 45 N C -0.276 175.244 175.510 0.017 0.000 1.040 45 N CA 0.175 53.236 53.050 0.018 0.000 0.956 45 N CB 1.230 39.732 38.487 0.025 0.000 1.108 45 N HN -0.058 nan 8.380 nan 0.000 0.481 46 S N 1.019 116.729 115.700 0.016 0.000 2.472 46 S HA 0.866 5.336 4.470 -0.000 0.000 0.303 46 S C -0.587 174.024 174.600 0.018 0.000 1.099 46 S CA -0.185 58.023 58.200 0.014 0.000 1.077 46 S CB 0.681 63.887 63.200 0.010 0.000 1.031 46 S HN 0.811 nan 8.310 nan 0.000 0.487 47 A N 2.769 125.599 122.820 0.017 0.000 2.321 47 A HA 0.384 4.704 4.320 -0.000 0.000 0.293 47 A C -2.203 175.391 177.584 0.017 0.000 0.978 47 A CA -0.766 51.283 52.037 0.020 0.000 0.550 47 A CB -0.251 18.767 19.000 0.031 0.000 1.505 47 A HN 1.334 nan 8.150 nan 0.000 0.588 48 L N -1.738 119.495 121.223 0.017 0.000 2.376 48 L HA 0.929 5.269 4.340 -0.000 0.000 0.275 48 L C -0.284 176.590 176.870 0.005 0.000 0.987 48 L CA -0.838 54.007 54.840 0.009 0.000 0.828 48 L CB 1.625 43.688 42.059 0.007 0.000 1.249 48 L HN 0.611 nan 8.230 nan 0.000 0.409 49 R N 1.816 122.305 120.500 -0.019 0.000 2.346 49 R HA 0.429 4.769 4.340 -0.000 0.000 0.311 49 R C -0.740 175.447 176.300 -0.188 0.000 0.983 49 R CA -0.737 55.314 56.100 -0.083 0.000 0.880 49 R CB 1.160 31.425 30.300 -0.058 0.000 1.100 49 R HN 0.347 nan 8.270 nan 0.000 0.453 50 K N 2.037 122.288 120.400 -0.248 0.000 2.336 50 K HA 0.223 4.542 4.320 -0.000 0.000 0.290 50 K C -0.596 175.746 176.600 -0.429 0.000 1.067 50 K CA 0.052 56.208 56.287 -0.219 0.000 0.962 50 K CB 0.426 32.901 32.500 -0.040 0.000 1.008 50 K HN 0.240 nan 8.250 nan 0.000 0.467 51 V N 1.980 121.730 119.914 -0.274 0.000 3.046 51 V HA 0.550 4.670 4.120 -0.000 0.000 0.316 51 V C -0.595 175.399 176.094 -0.166 0.000 1.104 51 V CA -1.058 61.095 62.300 -0.245 0.000 1.006 51 V CB 2.075 33.811 31.823 -0.144 0.000 1.058 51 V HN 0.921 nan 8.190 nan 0.000 0.440 52 C N 2.027 121.248 119.300 -0.131 0.000 2.516 52 C HA 0.822 5.281 4.460 -0.000 0.000 0.338 52 C C -0.452 174.493 174.990 -0.074 0.000 1.132 52 C CA -1.072 57.872 59.018 -0.124 0.000 1.310 52 C CB 0.988 28.639 27.740 -0.149 0.000 1.898 52 C HN 0.953 nan 8.230 nan 0.000 0.452 53 R N 2.814 123.261 120.500 -0.088 0.000 2.489 53 R HA 0.610 4.950 4.340 -0.000 0.000 0.287 53 R C -0.695 175.568 176.300 -0.061 0.000 1.053 53 R CA 0.261 56.329 56.100 -0.053 0.000 1.036 53 R CB 0.189 30.441 30.300 -0.080 0.000 0.966 53 R HN 0.835 nan 8.270 nan 0.000 0.432 54 V N 5.440 125.338 119.914 -0.027 0.000 2.686 54 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 54 V C -0.153 175.932 176.094 -0.014 0.000 1.065 54 V CA -0.907 61.373 62.300 -0.034 0.000 0.894 54 V CB 1.782 33.584 31.823 -0.034 0.000 1.004 54 V HN 0.721 nan 8.190 nan 0.000 0.424 55 R N 3.880 124.367 120.500 -0.022 0.000 2.207 55 R HA 0.600 4.940 4.340 -0.000 0.000 0.334 55 R C -0.732 175.571 176.300 0.006 0.000 1.013 55 R CA -0.404 55.695 56.100 -0.001 0.000 0.858 55 R CB 0.718 31.008 30.300 -0.017 0.000 1.094 55 R HN 0.682 nan 8.270 nan 0.000 0.457 56 L N 2.052 123.297 121.223 0.036 0.000 2.479 56 L HA 0.226 4.566 4.340 -0.000 0.000 0.249 56 L C 1.652 178.548 176.870 0.043 0.000 1.178 56 L CA -0.372 54.488 54.840 0.034 0.000 0.811 56 L CB 1.006 43.096 42.059 0.051 0.000 1.187 56 L HN 0.665 nan 8.230 nan 0.000 0.480 57 T N -2.004 112.571 114.554 0.035 0.000 3.055 57 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 57 T C 1.267 175.995 174.700 0.047 0.000 1.111 57 T CA 0.779 62.897 62.100 0.029 0.000 1.118 57 T CB -0.410 68.469 68.868 0.018 0.000 0.909 57 T HN 0.663 nan 8.240 nan 0.000 0.501 58 N N 1.312 120.074 118.700 0.102 0.000 2.463 58 N HA 0.236 4.976 4.740 -0.000 0.000 0.181 58 N C 1.512 177.052 175.510 0.050 0.000 1.078 58 N CA 0.937 54.076 53.050 0.148 0.000 0.902 58 N CB -0.250 38.444 38.487 0.344 0.000 0.970 58 N HN 0.508 nan 8.380 nan 0.000 0.451 59 G N -0.546 108.279 108.800 0.042 0.000 2.561 59 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.203 59 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.203 59 G C -0.178 174.688 174.900 -0.057 0.000 1.101 59 G CA -0.260 44.788 45.100 -0.086 0.000 0.711 59 G HN 0.205 nan 8.290 nan 0.000 0.511 60 F N 3.114 123.053 119.950 -0.017 0.000 2.635 60 F HA 0.350 4.877 4.527 -0.000 0.000 0.379 60 F C 1.317 177.106 175.800 -0.018 0.000 1.094 60 F CA 0.941 58.935 58.000 -0.009 0.000 1.300 60 F CB 0.354 39.351 39.000 -0.005 0.000 1.035 60 F HN 0.425 nan 8.300 nan 0.000 0.581 61 E N 2.143 122.438 120.200 0.158 0.000 2.400 61 E HA 0.481 4.831 4.350 -0.000 0.000 0.232 61 E C -0.805 175.860 176.600 0.108 0.000 0.988 61 E CA -0.766 55.688 56.400 0.089 0.000 0.823 61 E CB 0.679 30.403 29.700 0.041 0.000 1.246 61 E HN 0.460 nan 8.360 nan 0.000 0.441 62 V N 0.351 120.336 119.914 0.118 0.000 2.837 62 V HA 0.584 4.704 4.120 -0.000 0.000 0.310 62 V C 0.359 176.523 176.094 0.116 0.000 1.059 62 V CA -0.421 61.969 62.300 0.150 0.000 1.004 62 V CB 1.496 33.460 31.823 0.235 0.000 1.045 62 V HN 0.568 nan 8.190 nan 0.000 0.465 63 T N 1.171 115.802 114.554 0.129 0.000 2.845 63 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 63 T C -0.010 174.771 174.700 0.134 0.000 0.980 63 T CA 0.009 62.165 62.100 0.093 0.000 1.071 63 T CB 1.157 70.067 68.868 0.071 0.000 0.941 63 T HN 1.427 nan 8.240 nan 0.000 0.487 64 S N 2.186 117.937 115.700 0.085 0.000 2.536 64 S HA 0.479 4.949 4.470 -0.000 0.000 0.287 64 S C -1.189 173.437 174.600 0.042 0.000 1.101 64 S CA -0.903 57.362 58.200 0.108 0.000 0.950 64 S CB 1.029 64.299 63.200 0.116 0.000 1.056 64 S HN 0.724 nan 8.310 nan 0.000 0.481 65 Y N 3.936 124.172 120.300 -0.107 0.000 2.411 65 Y HA 0.469 5.019 4.550 -0.000 0.000 0.333 65 Y C 0.017 175.901 175.900 -0.027 0.000 1.186 65 Y CA -0.239 57.788 58.100 -0.122 0.000 1.381 65 Y CB 0.491 38.764 38.460 -0.311 0.000 1.273 65 Y HN 0.589 nan 8.280 nan 0.000 0.546 66 I N 6.632 127.196 120.570 -0.010 0.000 2.361 66 I HA 0.239 4.409 4.170 -0.000 0.000 0.282 66 I C 0.831 177.182 176.117 0.390 0.000 1.075 66 I CA -0.524 60.840 61.300 0.107 0.000 1.205 66 I CB 0.051 37.938 38.000 -0.189 0.000 1.406 66 I HN 0.797 nan 8.210 nan 0.000 0.481 67 G N 3.783 112.949 108.800 0.611 0.000 2.554 67 G HA2 0.482 4.442 3.960 -0.000 0.000 0.238 67 G HA3 0.482 4.442 3.960 -0.000 0.000 0.238 67 G C 0.303 175.378 174.900 0.292 0.000 1.259 67 G CA 0.583 46.009 45.100 0.543 0.000 0.843 67 G HN 0.926 nan 8.290 nan 0.000 0.582 68 G N -0.180 108.672 108.800 0.085 0.000 2.555 68 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 68 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 68 G C -0.239 174.603 174.900 -0.096 0.000 1.275 68 G CA -0.088 44.864 45.100 -0.247 0.000 0.871 68 G HN 0.803 nan 8.290 nan 0.000 0.603 69 E N 0.518 120.623 120.200 -0.159 0.000 2.201 69 E HA 0.488 4.838 4.350 -0.000 0.000 0.272 69 E C 0.598 177.180 176.600 -0.031 0.000 1.228 69 E CA 0.490 56.848 56.400 -0.071 0.000 1.305 69 E CB -0.446 29.199 29.700 -0.092 0.000 1.381 69 E HN 2.157 nan 8.360 nan 0.000 0.475 70 G N 2.549 111.356 108.800 0.011 0.000 3.435 70 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.683 70 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.683 70 G C -0.763 174.147 174.900 0.017 0.000 1.189 70 G CA -0.429 44.665 45.100 -0.010 0.000 1.069 70 G HN 0.588 nan 8.290 nan 0.000 0.508 71 H N -0.418 118.650 119.070 -0.004 0.000 2.693 71 H HA 0.769 5.325 4.556 -0.000 0.000 0.348 71 H C 1.051 176.381 175.328 0.004 0.000 1.222 71 H CA -0.486 55.566 56.048 0.006 0.000 1.270 71 H CB 1.219 30.987 29.762 0.010 0.000 1.798 71 H HN 0.411 nan 8.280 nan 0.000 0.592 72 N N 0.113 118.905 118.700 0.154 0.000 2.220 72 N HA 0.098 4.838 4.740 -0.000 0.000 0.195 72 N C -0.448 175.185 175.510 0.205 0.000 1.123 72 N CA -0.375 52.722 53.050 0.078 0.000 0.874 72 N CB 0.494 39.019 38.487 0.064 0.000 0.995 72 N HN 0.308 nan 8.380 nan 0.000 0.498 73 L N 2.083 123.616 121.223 0.517 0.000 2.660 73 L HA -0.040 4.300 4.340 -0.000 0.000 0.272 73 L C 0.668 177.649 176.870 0.186 0.000 1.194 73 L CA 0.018 55.006 54.840 0.247 0.000 0.945 73 L CB 0.446 42.509 42.059 0.006 0.000 1.212 73 L HN 0.419 nan 8.230 nan 0.000 0.490 74 Q N 2.845 122.700 119.800 0.092 0.000 3.052 74 Q HA 0.206 4.546 4.340 -0.000 0.000 0.218 74 Q C 0.820 176.834 176.000 0.022 0.000 1.162 74 Q CA -0.137 55.702 55.803 0.060 0.000 0.379 74 Q CB 0.267 29.037 28.738 0.052 0.000 5.651 74 Q HN 0.493 nan 8.270 nan 0.000 0.323 75 E N 0.309 120.526 120.200 0.028 0.000 2.611 75 E HA 0.068 4.418 4.350 -0.000 0.000 0.284 75 E C 1.663 178.247 176.600 -0.027 0.000 0.800 75 E CA 0.244 56.636 56.400 -0.013 0.000 1.264 75 E CB -0.837 28.889 29.700 0.043 0.000 1.735 75 E HN 0.428 nan 8.360 nan 0.000 0.526 76 H N 1.974 121.033 119.070 -0.020 0.000 2.568 76 H HA 0.004 4.560 4.556 -0.000 0.000 0.285 76 H C 0.053 175.374 175.328 -0.012 0.000 1.048 76 H CA 0.537 56.575 56.048 -0.017 0.000 1.197 76 H CB -0.348 29.407 29.762 -0.012 0.000 1.343 76 H HN 0.051 nan 8.280 nan 0.000 0.614 77 S N 1.513 117.257 115.700 0.074 0.000 2.506 77 S HA 0.148 4.618 4.470 -0.000 0.000 0.291 77 S C 0.788 175.402 174.600 0.023 0.000 1.230 77 S CA -0.606 57.622 58.200 0.046 0.000 1.107 77 S CB 0.217 63.439 63.200 0.037 0.000 0.942 77 S HN 0.239 nan 8.310 nan 0.000 0.502 78 V N 3.368 123.299 119.914 0.028 0.000 2.572 78 V HA 0.597 4.717 4.120 -0.000 0.000 0.291 78 V C 0.027 176.127 176.094 0.011 0.000 1.039 78 V CA -0.596 61.713 62.300 0.015 0.000 1.055 78 V CB -0.626 31.208 31.823 0.019 0.000 0.969 78 V HN 0.898 nan 8.190 nan 0.000 0.482 79 I N 2.045 122.616 120.570 0.002 0.000 3.264 79 I HA 0.683 4.853 4.170 -0.000 0.000 0.315 79 I C -1.170 174.948 176.117 0.001 0.000 1.154 79 I CA -1.423 59.880 61.300 0.005 0.000 0.962 79 I CB 2.186 40.187 38.000 0.002 0.000 1.265 79 I HN 0.569 nan 8.210 nan 0.000 0.463 80 L N 2.973 124.201 121.223 0.010 0.000 2.276 80 L HA 0.534 4.874 4.340 -0.000 0.000 0.286 80 L C -0.515 176.363 176.870 0.012 0.000 1.024 80 L CA -0.270 54.574 54.840 0.006 0.000 0.826 80 L CB 0.967 43.034 42.059 0.013 0.000 1.211 80 L HN 0.532 nan 8.230 nan 0.000 0.422 81 I N 4.624 125.184 120.570 -0.016 0.000 2.428 81 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 81 I C 1.099 177.218 176.117 0.003 0.000 1.019 81 I CA -0.090 61.201 61.300 -0.015 0.000 1.351 81 I CB 1.200 39.127 38.000 -0.121 0.000 1.412 81 I HN 0.810 nan 8.210 nan 0.000 0.513 82 R N 5.502 126.055 120.500 0.089 0.000 2.072 82 R HA 0.293 4.633 4.340 -0.000 0.000 0.214 82 R C 0.434 176.832 176.300 0.162 0.000 1.168 82 R CA 0.903 57.065 56.100 0.103 0.000 1.020 82 R CB 0.085 30.454 30.300 0.115 0.000 0.914 82 R HN 0.810 nan 8.270 nan 0.000 0.449 83 G N -0.490 108.503 108.800 0.322 0.000 2.599 83 G HA2 0.146 4.106 3.960 -0.000 0.000 0.440 83 G HA3 0.146 4.106 3.960 -0.000 0.000 0.440 83 G C -0.486 174.577 174.900 0.271 0.000 1.018 83 G CA -0.493 44.892 45.100 0.476 0.000 1.311 83 G HN 0.651 nan 8.290 nan 0.000 0.604 84 G N 0.874 109.858 108.800 0.308 0.000 2.733 84 G HA2 0.665 4.625 3.960 -0.000 0.000 0.289 84 G HA3 0.665 4.625 3.960 -0.000 0.000 0.289 84 G C 0.074 175.044 174.900 0.117 0.000 1.473 84 G CA -0.525 44.747 45.100 0.286 0.000 1.123 84 G HN 0.594 nan 8.290 nan 0.000 0.544 85 R N 0.699 121.195 120.500 -0.007 0.000 2.971 85 R HA 0.307 4.647 4.340 -0.000 0.000 0.278 85 R C -0.646 175.634 176.300 -0.033 0.000 1.022 85 R CA 0.214 56.266 56.100 -0.079 0.000 1.187 85 R CB 0.505 30.763 30.300 -0.069 0.000 1.126 85 R HN 0.272 nan 8.270 nan 0.000 0.510 86 V N 2.900 122.781 119.914 -0.054 0.000 2.501 86 V HA 0.116 4.236 4.120 -0.000 0.000 0.277 86 V C -0.008 176.083 176.094 -0.005 0.000 1.004 86 V CA -0.661 61.626 62.300 -0.023 0.000 0.862 86 V CB 1.205 33.024 31.823 -0.006 0.000 1.035 86 V HN 0.728 nan 8.190 nan 0.000 0.448 87 K N 2.786 123.184 120.400 -0.003 0.000 2.360 87 K HA 0.047 4.367 4.320 -0.000 0.000 0.225 87 K C -0.010 176.597 176.600 0.011 0.000 1.246 87 K CA 0.689 56.976 56.287 -0.001 0.000 1.198 87 K CB -0.074 32.424 32.500 -0.003 0.000 1.348 87 K HN 0.779 nan 8.250 nan 0.000 0.232 88 D N 0.089 120.501 120.400 0.019 0.000 1.520 88 D HA 0.073 4.713 4.640 -0.000 0.000 0.776 88 D C -1.183 175.139 176.300 0.037 0.000 0.570 88 D CA -0.124 53.895 54.000 0.033 0.000 1.290 88 D CB 0.336 41.167 40.800 0.053 0.000 1.181 88 D HN 0.174 nan 8.370 nan 0.000 0.425 89 L N 3.298 124.545 121.223 0.040 0.000 2.305 89 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 89 L C -2.242 174.634 176.870 0.009 0.000 1.013 89 L CA -1.686 53.174 54.840 0.034 0.000 0.819 89 L CB 1.119 43.217 42.059 0.065 0.000 1.227 89 L HN -0.082 nan 8.230 nan 0.000 0.417 90 P HA 0.037 nan 4.420 nan 0.000 0.261 90 P C 0.949 178.243 177.300 -0.010 0.000 1.183 90 P CA 0.729 63.826 63.100 -0.006 0.000 0.761 90 P CB 0.760 32.458 31.700 -0.004 0.000 0.785 91 G N 2.480 111.266 108.800 -0.023 0.000 2.284 91 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.268 91 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.268 91 G C 0.233 175.100 174.900 -0.055 0.000 0.980 91 G CA 0.283 45.364 45.100 -0.031 0.000 0.631 91 G HN 0.545 nan 8.290 nan 0.000 0.548 92 V N 1.416 121.303 119.914 -0.046 0.000 2.400 92 V HA 0.213 4.333 4.120 -0.000 0.000 0.263 92 V C 1.437 177.427 176.094 -0.172 0.000 1.026 92 V CA 1.003 63.265 62.300 -0.062 0.000 1.077 92 V CB 0.352 32.169 31.823 -0.010 0.000 1.054 92 V HN 0.470 nan 8.190 nan 0.000 0.477 93 R N 3.270 123.556 120.500 -0.357 0.000 2.546 93 R HA 0.364 4.704 4.340 -0.000 0.000 0.320 93 R C -0.900 174.861 176.300 -0.898 0.000 1.021 93 R CA -0.044 55.664 56.100 -0.653 0.000 1.088 93 R CB 0.489 30.270 30.300 -0.865 0.000 1.278 93 R HN 0.654 nan 8.270 nan 0.000 0.557 94 Y N -1.638 118.627 120.300 -0.058 0.000 2.689 94 Y HA 0.425 4.975 4.550 -0.000 0.000 0.333 94 Y C -0.192 175.631 175.900 -0.127 0.000 1.190 94 Y CA -1.278 56.810 58.100 -0.019 0.000 1.063 94 Y CB 1.156 39.615 38.460 -0.003 0.000 1.294 94 Y HN -0.089 nan 8.280 nan 0.000 0.466 95 H N -1.372 117.840 119.070 0.236 0.000 2.894 95 H HA 0.659 5.215 4.556 -0.000 0.000 0.368 95 H C -1.016 174.396 175.328 0.141 0.000 1.181 95 H CA -1.076 55.082 56.048 0.184 0.000 1.146 95 H CB 1.884 31.712 29.762 0.109 0.000 1.839 95 H HN 0.597 nan 8.280 nan 0.000 0.557 96 T N -0.656 114.058 114.554 0.266 0.000 2.875 96 T HA 0.302 4.652 4.350 -0.000 0.000 0.284 96 T C 0.444 175.236 174.700 0.153 0.000 0.995 96 T CA -0.978 61.215 62.100 0.156 0.000 1.060 96 T CB 1.146 70.072 68.868 0.098 0.000 0.967 96 T HN 0.499 nan 8.240 nan 0.000 0.476 97 V N 1.406 121.379 119.914 0.098 0.000 2.052 97 V HA 0.289 4.409 4.120 -0.000 0.000 0.281 97 V C 0.686 176.828 176.094 0.080 0.000 1.668 97 V CA -1.054 61.291 62.300 0.075 0.000 1.621 97 V CB -1.273 30.574 31.823 0.040 0.000 1.488 97 V HN 0.744 nan 8.190 nan 0.000 0.513 98 R N 2.534 123.107 120.500 0.122 0.000 3.342 98 R HA -0.083 4.257 4.340 -0.000 0.000 0.216 98 R C 1.437 177.796 176.300 0.099 0.000 0.720 98 R CA 1.435 57.615 56.100 0.134 0.000 0.995 98 R CB -0.727 29.705 30.300 0.221 0.000 0.982 98 R HN 1.339 nan 8.270 nan 0.000 0.358 99 G N 0.651 109.499 108.800 0.079 0.000 2.491 99 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.203 99 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.203 99 G C 0.007 174.933 174.900 0.043 0.000 1.052 99 G CA -0.002 45.134 45.100 0.059 0.000 0.675 99 G HN 0.907 nan 8.290 nan 0.000 0.504 100 A N 1.459 124.302 122.820 0.039 0.000 2.327 100 A HA 0.835 5.155 4.320 -0.000 0.000 0.283 100 A C 1.175 178.776 177.584 0.029 0.000 1.127 100 A CA 0.485 52.540 52.037 0.029 0.000 0.810 100 A CB 0.540 19.554 19.000 0.023 0.000 1.066 100 A HN 1.644 nan 8.150 nan 0.000 0.492 101 L N 0.388 121.625 121.223 0.023 0.000 7.734 101 L HA -0.269 4.071 4.340 -0.000 0.000 0.095 101 L C 0.980 177.867 176.870 0.027 0.000 1.227 101 L CA 1.451 56.304 54.840 0.022 0.000 1.430 101 L CB -1.450 40.621 42.059 0.019 0.000 2.866 101 L HN 0.953 nan 8.230 nan 0.000 1.178 102 D N -0.489 119.927 120.400 0.027 0.000 2.354 102 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 102 D C 1.020 177.345 176.300 0.041 0.000 0.970 102 D CA 1.008 55.027 54.000 0.032 0.000 0.905 102 D CB -0.191 40.628 40.800 0.032 0.000 0.903 102 D HN 0.399 nan 8.370 nan 0.000 0.508 103 C N 2.419 121.745 119.300 0.043 0.000 2.492 103 C HA 0.291 4.751 4.460 -0.000 0.000 0.362 103 C C 1.012 176.040 174.990 0.063 0.000 1.207 103 C CA -0.875 58.176 59.018 0.056 0.000 1.626 103 C CB -2.135 25.638 27.740 0.055 0.000 2.239 103 C HN 0.333 nan 8.230 nan 0.000 0.547 104 S N 5.016 120.756 115.700 0.067 0.000 2.559 104 S HA 0.365 4.835 4.470 -0.000 0.000 0.282 104 S C 0.565 175.210 174.600 0.075 0.000 1.336 104 S CA 0.249 58.486 58.200 0.062 0.000 1.037 104 S CB 0.706 63.940 63.200 0.057 0.000 0.853 104 S HN 1.148 nan 8.310 nan 0.000 0.523 105 G N 0.758 109.599 108.800 0.069 0.000 2.476 105 G HA2 0.475 4.435 3.960 -0.000 0.000 0.269 105 G HA3 0.475 4.435 3.960 -0.000 0.000 0.269 105 G C -0.319 174.627 174.900 0.077 0.000 1.195 105 G CA -0.914 44.237 45.100 0.085 0.000 0.843 105 G HN 0.991 nan 8.290 nan 0.000 0.545 106 V N 1.830 121.798 119.914 0.090 0.000 2.493 106 V HA 0.060 4.180 4.120 -0.000 0.000 0.292 106 V C 0.385 176.501 176.094 0.036 0.000 1.016 106 V CA -0.444 61.882 62.300 0.044 0.000 1.097 106 V CB -0.197 31.619 31.823 -0.012 0.000 0.947 106 V HN 0.827 nan 8.190 nan 0.000 0.479 107 K N 3.801 124.213 120.400 0.020 0.000 2.295 107 K HA 0.306 4.626 4.320 -0.000 0.000 0.270 107 K C 0.286 176.892 176.600 0.010 0.000 1.011 107 K CA -0.309 55.987 56.287 0.016 0.000 0.953 107 K CB 0.031 32.536 32.500 0.009 0.000 0.956 107 K HN 0.583 nan 8.250 nan 0.000 0.477 108 D N -0.666 119.742 120.400 0.014 0.000 2.978 108 D HA -0.161 4.479 4.640 -0.000 0.000 0.205 108 D C -0.656 175.654 176.300 0.017 0.000 1.093 108 D CA 0.875 54.882 54.000 0.012 0.000 1.006 108 D CB -0.416 40.386 40.800 0.003 0.000 1.116 108 D HN 0.517 nan 8.370 nan 0.000 0.419 109 R N 0.852 121.368 120.500 0.027 0.000 2.404 109 R HA 0.125 4.465 4.340 -0.000 0.000 0.315 109 R C 1.379 177.710 176.300 0.052 0.000 1.032 109 R CA 0.327 56.456 56.100 0.048 0.000 0.992 109 R CB 0.884 31.238 30.300 0.090 0.000 0.959 109 R HN 0.048 nan 8.270 nan 0.000 0.428 110 K N 1.078 121.505 120.400 0.045 0.000 2.287 110 K HA 0.065 4.385 4.320 -0.000 0.000 0.199 110 K C 0.590 177.216 176.600 0.043 0.000 1.061 110 K CA 0.776 57.086 56.287 0.037 0.000 0.976 110 K CB 0.405 32.921 32.500 0.026 0.000 0.898 110 K HN 0.465 nan 8.250 nan 0.000 0.492 111 Q N -0.618 119.215 119.800 0.055 0.000 2.337 111 Q HA 0.516 4.856 4.340 -0.000 0.000 0.266 111 Q C -1.005 175.042 176.000 0.077 0.000 1.023 111 Q CA -0.118 55.716 55.803 0.052 0.000 0.829 111 Q CB 1.581 30.344 28.738 0.042 0.000 1.306 111 Q HN 0.240 nan 8.270 nan 0.000 0.449 112 A N 3.010 125.857 122.820 0.046 0.000 3.009 112 A HA -0.201 4.119 4.320 -0.000 0.000 0.264 112 A C 0.611 178.199 177.584 0.006 0.000 1.408 112 A CA 1.159 53.209 52.037 0.021 0.000 0.789 112 A CB -1.644 17.388 19.000 0.054 0.000 1.040 112 A HN 1.002 nan 8.150 nan 0.000 0.576 113 R N -0.077 120.437 120.500 0.024 0.000 2.148 113 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 113 R C 2.223 178.509 176.300 -0.024 0.000 1.088 113 R CA 1.221 57.346 56.100 0.043 0.000 0.985 113 R CB -0.219 30.111 30.300 0.050 0.000 0.880 113 R HN 0.563 nan 8.270 nan 0.000 0.451 114 S N 1.224 116.889 115.700 -0.059 0.000 2.392 114 S HA -0.139 4.331 4.470 -0.000 0.000 0.232 114 S C 0.485 174.999 174.600 -0.144 0.000 1.041 114 S CA 1.387 59.540 58.200 -0.078 0.000 1.026 114 S CB -0.085 63.069 63.200 -0.077 0.000 0.845 114 S HN 0.314 nan 8.310 nan 0.000 0.465 115 K N 0.823 121.056 120.400 -0.280 0.000 2.297 115 K HA 0.270 4.590 4.320 -0.000 0.000 0.286 115 K C -0.734 175.477 176.600 -0.648 0.000 1.053 115 K CA -0.293 55.646 56.287 -0.580 0.000 0.940 115 K CB 0.325 32.298 32.500 -0.877 0.000 1.019 115 K HN 0.215 nan 8.250 nan 0.000 0.475 116 Y N -0.317 119.987 120.300 0.008 0.000 4.782 116 Y HA -0.182 4.368 4.550 -0.000 0.000 0.249 116 Y C 0.798 176.713 175.900 0.024 0.000 1.043 116 Y CA 0.318 58.434 58.100 0.026 0.000 2.093 116 Y CB -2.559 35.919 38.460 0.030 0.000 1.576 116 Y HN 1.014 nan 8.280 nan 0.000 0.686 117 G N 0.522 109.377 108.800 0.093 0.000 2.216 117 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.263 117 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.263 117 G C -0.229 174.716 174.900 0.076 0.000 0.837 117 G CA 0.433 45.571 45.100 0.065 0.000 1.227 117 G HN 0.742 nan 8.290 nan 0.000 0.407 118 V N 2.389 122.348 119.914 0.074 0.000 2.326 118 V HA 0.264 4.384 4.120 -0.000 0.000 0.281 118 V C 0.736 176.855 176.094 0.042 0.000 1.015 118 V CA -0.940 61.399 62.300 0.065 0.000 0.823 118 V CB 1.327 33.200 31.823 0.084 0.000 1.009 118 V HN 0.567 nan 8.190 nan 0.000 0.436 119 K N 3.495 123.914 120.400 0.032 0.000 2.380 119 K HA 0.198 4.518 4.320 -0.000 0.000 0.267 119 K C 0.793 177.405 176.600 0.021 0.000 0.990 119 K CA -0.331 55.970 56.287 0.022 0.000 0.946 119 K CB 0.654 33.165 32.500 0.019 0.000 0.937 119 K HN 0.641 nan 8.250 nan 0.000 0.491 120 R N 3.079 123.589 120.500 0.016 0.000 2.758 120 R HA 0.007 4.347 4.340 -0.000 0.000 0.263 120 R C -2.074 174.235 176.300 0.015 0.000 1.010 120 R CA -0.617 55.492 56.100 0.015 0.000 1.114 120 R CB -0.030 30.276 30.300 0.010 0.000 0.985 120 R HN 0.517 nan 8.270 nan 0.000 0.439 121 P HA 0.282 nan 4.420 nan 0.000 0.306 121 P C -1.450 175.856 177.300 0.010 0.000 1.309 121 P CA -0.530 62.578 63.100 0.013 0.000 0.759 121 P CB 0.637 32.345 31.700 0.014 0.000 1.314 122 K N -0.876 119.529 120.400 0.009 0.000 2.397 122 K HA 0.690 5.010 4.320 -0.000 0.000 0.253 122 K C -0.501 176.103 176.600 0.007 0.000 0.932 122 K CA -0.740 55.552 56.287 0.007 0.000 0.795 122 K CB 1.676 34.180 32.500 0.007 0.000 1.159 122 K HN 0.751 nan 8.250 nan 0.000 0.424 123 A N 0.000 122.824 122.820 0.006 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.040 52.037 0.006 0.000 0.836 123 A CB 0.000 19.003 19.000 0.005 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486