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 3i21_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N 0.781 115.335 114.554 0.000 0.000 2.898 2 T HA 0.335 4.685 4.350 -0.000 0.000 0.301 2 T C 2.074 176.774 174.700 0.000 0.000 1.049 2 T CA 0.203 62.303 62.100 0.000 0.000 1.095 2 T CB 1.283 70.151 68.868 0.000 0.000 0.976 2 T HN 1.176 nan 8.240 nan 0.000 0.539 3 V N 0.878 120.792 119.914 0.000 0.000 2.261 3 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 3 V C 2.373 178.468 176.094 0.000 0.000 1.047 3 V CA 1.668 63.968 62.300 0.000 0.000 1.015 3 V CB -0.934 30.889 31.823 0.000 0.000 0.642 3 V HN 0.771 nan 8.190 nan 0.000 0.446 4 N N 0.384 119.084 118.700 0.000 0.000 2.192 4 N HA -0.266 4.474 4.740 -0.000 0.000 0.188 4 N C 2.002 177.513 175.510 0.000 0.000 1.013 4 N CA 2.166 55.216 53.050 0.000 0.000 0.863 4 N CB -0.395 38.092 38.487 0.000 0.000 0.990 4 N HN 0.731 nan 8.380 nan 0.000 0.430 5 Q N 0.170 119.971 119.800 0.000 0.000 2.062 5 Q HA -0.072 4.268 4.340 -0.000 0.000 0.209 5 Q C 2.087 178.087 176.000 0.001 0.000 0.996 5 Q CA 1.714 57.518 55.803 0.000 0.000 0.859 5 Q CB -0.172 28.566 28.738 0.000 0.000 0.920 5 Q HN 0.398 nan 8.270 nan 0.000 0.415 6 L N -0.843 120.381 121.223 0.001 0.000 2.240 6 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 6 L C 1.766 178.637 176.870 0.001 0.000 1.106 6 L CA 0.207 55.047 54.840 0.001 0.000 0.793 6 L CB 0.011 42.070 42.059 0.001 0.000 0.927 6 L HN 0.104 nan 8.230 nan 0.000 0.446 7 V N -1.090 118.824 119.914 0.001 0.000 3.383 7 V HA -0.136 3.984 4.120 -0.000 0.000 0.272 7 V C 2.228 178.323 176.094 0.001 0.000 1.181 7 V CA 1.083 63.383 62.300 0.001 0.000 1.171 7 V CB -0.939 30.884 31.823 0.001 0.000 0.800 7 V HN 0.364 nan 8.190 nan 0.000 0.515 8 R N 0.305 120.806 120.500 0.001 0.000 2.225 8 R HA 0.293 4.633 4.340 -0.000 0.000 0.194 8 R C 0.166 176.467 176.300 0.001 0.000 0.949 8 R CA 0.563 56.664 56.100 0.001 0.000 1.088 8 R CB 0.508 30.808 30.300 0.001 0.000 1.106 8 R HN 0.408 nan 8.270 nan 0.000 0.566 9 K N -0.056 120.345 120.400 0.001 0.000 2.464 9 K HA 0.425 4.745 4.320 -0.000 0.000 0.253 9 K C -2.773 173.827 176.600 0.001 0.000 0.933 9 K CA -2.169 54.118 56.287 0.001 0.000 0.801 9 K CB 2.360 34.860 32.500 0.001 0.000 1.271 9 K HN -0.141 nan 8.250 nan 0.000 0.430 10 P HA 0.335 nan 4.420 nan 0.000 0.282 10 P C -0.878 176.423 177.300 0.001 0.000 1.287 10 P CA -0.833 62.267 63.100 0.001 0.000 0.792 10 P CB 0.587 32.288 31.700 0.001 0.000 1.163 11 R N -0.126 120.374 120.500 0.001 0.000 2.357 11 R HA 0.586 4.926 4.340 -0.000 0.000 0.296 11 R C -0.300 176.000 176.300 0.001 0.000 1.052 11 R CA -0.585 55.516 56.100 0.001 0.000 0.988 11 R CB 0.541 30.841 30.300 0.000 0.000 1.025 11 R HN 0.488 nan 8.270 nan 0.000 0.469 12 A N 4.146 126.967 122.820 0.001 0.000 2.444 12 A HA 0.295 4.615 4.320 -0.000 0.000 0.332 12 A C 0.184 177.768 177.584 0.001 0.000 1.430 12 A CA -0.531 51.506 52.037 0.001 0.000 0.975 12 A CB 0.123 19.123 19.000 0.001 0.000 1.147 12 A HN 0.637 nan 8.150 nan 0.000 0.524 13 R N 2.849 123.349 120.500 0.001 0.000 2.295 13 R HA 0.432 4.772 4.340 -0.000 0.000 0.324 13 R C -0.375 175.925 176.300 0.001 0.000 0.968 13 R CA -0.463 55.637 56.100 0.001 0.000 0.837 13 R CB 0.694 30.994 30.300 0.001 0.000 1.133 13 R HN 0.720 nan 8.270 nan 0.000 0.450 14 K N 2.159 122.560 120.400 0.001 0.000 2.106 14 K HA 0.371 4.691 4.320 -0.000 0.000 0.246 14 K C -0.437 176.164 176.600 0.001 0.000 0.987 14 K CA -1.016 55.271 56.287 0.001 0.000 0.904 14 K CB 1.365 33.866 32.500 0.001 0.000 1.071 14 K HN 0.283 nan 8.250 nan 0.000 0.453 15 V N -0.591 119.324 119.914 0.002 0.000 2.353 15 V HA 0.518 4.638 4.120 -0.000 0.000 0.264 15 V C 0.428 176.523 176.094 0.001 0.000 1.049 15 V CA -1.011 61.290 62.300 0.002 0.000 0.896 15 V CB -0.087 31.737 31.823 0.003 0.000 1.025 15 V HN 0.894 nan 8.190 nan 0.000 0.475 16 A N 5.291 128.110 122.820 -0.001 0.000 2.475 16 A HA 0.363 4.683 4.320 -0.000 0.000 0.239 16 A C 0.688 178.270 177.584 -0.003 0.000 1.087 16 A CA -0.144 51.892 52.037 -0.002 0.000 0.779 16 A CB 0.101 19.098 19.000 -0.004 0.000 1.036 16 A HN 1.119 nan 8.150 nan 0.000 0.506 17 K N 0.796 121.193 120.400 -0.005 0.000 2.276 17 K HA 0.419 4.739 4.320 -0.000 0.000 0.283 17 K C 0.056 176.650 176.600 -0.011 0.000 1.044 17 K CA 0.115 56.398 56.287 -0.006 0.000 0.944 17 K CB 1.002 33.498 32.500 -0.006 0.000 1.012 17 K HN 0.451 nan 8.250 nan 0.000 0.472 18 S N 2.026 117.719 115.700 -0.011 0.000 2.546 18 S HA -0.071 4.399 4.470 -0.000 0.000 0.290 18 S C 0.818 175.404 174.600 -0.023 0.000 1.262 18 S CA -0.171 58.021 58.200 -0.013 0.000 1.083 18 S CB -0.475 62.720 63.200 -0.009 0.000 0.859 18 S HN 0.901 nan 8.310 nan 0.000 0.495 19 N N 2.708 121.389 118.700 -0.030 0.000 2.635 19 N HA -0.079 4.661 4.740 -0.000 0.000 0.191 19 N C 0.205 175.668 175.510 -0.079 0.000 1.155 19 N CA 0.567 53.587 53.050 -0.051 0.000 0.927 19 N CB -0.249 38.206 38.487 -0.053 0.000 0.976 19 N HN 0.424 nan 8.380 nan 0.000 0.448 20 V N -2.945 116.943 119.914 -0.043 0.000 2.467 20 V HA 0.417 4.537 4.120 -0.000 0.000 0.260 20 V C -2.888 173.231 176.094 0.042 0.000 0.963 20 V CA -1.834 60.469 62.300 0.005 0.000 0.856 20 V CB 0.938 32.800 31.823 0.065 0.000 1.087 20 V HN -0.011 nan 8.190 nan 0.000 0.467 21 P HA 0.502 nan 4.420 nan 0.000 0.244 21 P C 0.464 177.581 177.300 -0.305 0.000 1.769 21 P CA 0.593 63.626 63.100 -0.112 0.000 1.102 21 P CB 0.993 32.634 31.700 -0.098 0.000 1.937 22 A N 1.597 124.246 122.820 -0.285 0.000 2.577 22 A HA 0.180 4.500 4.320 -0.000 0.000 0.195 22 A C 0.810 178.221 177.584 -0.289 0.000 1.407 22 A CA -0.006 51.689 52.037 -0.570 0.000 1.056 22 A CB -0.281 18.451 19.000 -0.448 0.000 1.165 22 A HN 0.311 nan 8.150 nan 0.000 0.472 23 L N -0.709 120.446 121.223 -0.114 0.000 2.948 23 L HA 0.380 4.720 4.340 -0.000 0.000 0.259 23 L C 0.323 177.193 176.870 -0.001 0.000 1.136 23 L CA 0.685 55.506 54.840 -0.033 0.000 0.959 23 L CB -0.109 41.956 42.059 0.011 0.000 1.370 23 L HN 0.301 nan 8.230 nan 0.000 0.552 24 E N 0.499 120.691 120.200 -0.014 0.000 2.389 24 E HA -0.255 4.095 4.350 -0.000 0.000 0.243 24 E C 0.753 177.364 176.600 0.017 0.000 1.154 24 E CA 0.358 56.763 56.400 0.008 0.000 0.723 24 E CB -1.592 28.131 29.700 0.039 0.000 1.261 24 E HN 0.543 nan 8.360 nan 0.000 0.390 25 A N -2.527 120.302 122.820 0.015 0.000 3.141 25 A HA -0.249 4.071 4.320 -0.000 0.000 0.242 25 A C 0.500 178.094 177.584 0.018 0.000 1.313 25 A CA 0.733 52.780 52.037 0.016 0.000 1.060 25 A CB -2.070 16.939 19.000 0.014 0.000 1.153 25 A HN 0.597 nan 8.150 nan 0.000 0.847 26 C N 1.353 120.665 119.300 0.020 0.000 2.307 26 C HA 0.517 4.977 4.460 -0.000 0.000 0.340 26 C C 0.246 175.250 174.990 0.022 0.000 1.275 26 C CA -0.595 58.434 59.018 0.019 0.000 1.811 26 C CB 0.665 28.416 27.740 0.019 0.000 2.372 26 C HN 0.576 nan 8.230 nan 0.000 0.531 27 P HA -0.194 nan 4.420 nan 0.000 0.219 27 P C 0.171 177.488 177.300 0.028 0.000 1.158 27 P CA 1.953 65.065 63.100 0.020 0.000 0.895 27 P CB 0.206 31.914 31.700 0.012 0.000 0.792 28 Q N -2.606 117.207 119.800 0.022 0.000 2.814 28 Q HA 0.539 4.879 4.340 -0.000 0.000 0.322 28 Q C -0.718 175.286 176.000 0.008 0.000 0.888 28 Q CA -0.872 54.945 55.803 0.023 0.000 0.768 28 Q CB 1.580 30.333 28.738 0.024 0.000 1.443 28 Q HN -0.135 nan 8.270 nan 0.000 0.497 29 K N 0.208 120.604 120.400 -0.006 0.000 2.509 29 K HA 0.539 4.859 4.320 -0.000 0.000 0.266 29 K C -1.080 175.511 176.600 -0.016 0.000 0.987 29 K CA -0.766 55.512 56.287 -0.015 0.000 0.868 29 K CB 3.172 35.650 32.500 -0.037 0.000 1.421 29 K HN 0.624 nan 8.250 nan 0.000 0.444 30 R N -0.181 120.312 120.500 -0.012 0.000 2.604 30 R HA 0.645 4.985 4.340 -0.000 0.000 0.287 30 R C -0.416 175.874 176.300 -0.017 0.000 0.970 30 R CA -0.429 55.665 56.100 -0.010 0.000 0.946 30 R CB 1.465 31.763 30.300 -0.003 0.000 1.127 30 R HN 0.772 nan 8.270 nan 0.000 0.473 31 G N 0.604 109.392 108.800 -0.019 0.000 2.574 31 G HA2 0.377 4.337 3.960 -0.000 0.000 0.299 31 G HA3 0.377 4.337 3.960 -0.000 0.000 0.299 31 G C 0.015 174.900 174.900 -0.025 0.000 1.298 31 G CA -0.651 44.434 45.100 -0.026 0.000 0.952 31 G HN 0.438 nan 8.290 nan 0.000 0.477 32 V N -0.257 119.637 119.914 -0.033 0.000 2.878 32 V HA 0.091 4.211 4.120 -0.000 0.000 0.250 32 V C 1.302 177.351 176.094 -0.076 0.000 1.075 32 V CA 0.868 63.145 62.300 -0.040 0.000 1.096 32 V CB -0.484 31.317 31.823 -0.038 0.000 0.724 32 V HN 1.299 nan 8.190 nan 0.000 0.467 33 C N 1.283 120.534 119.300 -0.082 0.000 2.485 33 C HA -0.193 4.267 4.460 -0.000 0.000 0.285 33 C C 1.462 176.352 174.990 -0.167 0.000 0.796 33 C CA 0.341 59.295 59.018 -0.106 0.000 2.852 33 C CB -1.885 25.798 27.740 -0.095 0.000 1.629 33 C HN 0.678 nan 8.230 nan 0.000 0.379 34 T N 5.505 119.976 114.554 -0.139 0.000 2.700 34 T HA 0.120 4.470 4.350 -0.000 0.000 0.226 34 T C 0.980 175.568 174.700 -0.188 0.000 1.209 34 T CA 1.006 63.010 62.100 -0.160 0.000 1.755 34 T CB -0.012 68.799 68.868 -0.095 0.000 1.080 34 T HN 0.804 nan 8.240 nan 0.000 0.380 35 R N 1.021 121.409 120.500 -0.186 0.000 2.832 35 R HA 0.579 4.919 4.340 -0.000 0.000 0.271 35 R C -0.916 175.215 176.300 -0.282 0.000 0.996 35 R CA -0.897 55.040 56.100 -0.272 0.000 0.977 35 R CB 1.089 31.143 30.300 -0.410 0.000 1.168 35 R HN 0.382 nan 8.270 nan 0.000 0.482 36 V N -0.510 119.234 119.914 -0.283 0.000 2.277 36 V HA 0.490 4.610 4.120 -0.000 0.000 0.269 36 V C -0.403 175.611 176.094 -0.134 0.000 1.036 36 V CA -0.778 61.422 62.300 -0.168 0.000 0.821 36 V CB -0.157 31.607 31.823 -0.098 0.000 1.052 36 V HN 0.548 nan 8.190 nan 0.000 0.462 37 Y N 2.773 123.084 120.300 0.019 0.000 2.496 37 Y HA 0.746 5.296 4.550 -0.000 0.000 0.325 37 Y C 1.084 177.007 175.900 0.038 0.000 1.271 37 Y CA -0.353 57.761 58.100 0.023 0.000 1.368 37 Y CB 2.287 40.748 38.460 0.002 0.000 1.415 37 Y HN 0.728 nan 8.280 nan 0.000 0.527 38 T N -1.154 113.557 114.554 0.262 0.000 3.050 38 T HA 0.408 4.758 4.350 -0.000 0.000 0.310 38 T C -0.620 174.101 174.700 0.036 0.000 0.978 38 T CA -0.834 61.339 62.100 0.122 0.000 1.013 38 T CB 0.731 69.665 68.868 0.110 0.000 1.000 38 T HN 0.717 nan 8.240 nan 0.000 0.447 39 T N 0.257 114.803 114.554 -0.013 0.000 2.938 39 T HA 0.810 5.160 4.350 -0.000 0.000 0.285 39 T C 0.151 174.817 174.700 -0.058 0.000 1.028 39 T CA -0.527 61.536 62.100 -0.061 0.000 1.005 39 T CB 1.514 70.329 68.868 -0.089 0.000 1.157 39 T HN 0.923 nan 8.240 nan 0.000 0.550 40 T N 0.558 115.075 114.554 -0.062 0.000 2.824 40 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 40 T C -2.483 172.185 174.700 -0.053 0.000 0.995 40 T CA -1.570 60.501 62.100 -0.048 0.000 1.009 40 T CB 0.853 69.697 68.868 -0.040 0.000 0.955 40 T HN 0.673 nan 8.240 nan 0.000 0.452 41 P HA 0.213 nan 4.420 nan 0.000 0.271 41 P C 0.085 177.365 177.300 -0.034 0.000 1.244 41 P CA -0.582 62.493 63.100 -0.042 0.000 0.793 41 P CB 1.039 32.725 31.700 -0.024 0.000 0.984 42 K N 0.441 120.823 120.400 -0.030 0.000 2.863 42 K HA 0.073 4.393 4.320 -0.000 0.000 0.304 42 K C 0.482 177.073 176.600 -0.015 0.000 1.015 42 K CA -0.356 55.917 56.287 -0.024 0.000 1.093 42 K CB 0.037 32.524 32.500 -0.023 0.000 1.345 42 K HN 0.249 nan 8.250 nan 0.000 0.500 43 K N -0.804 119.589 120.400 -0.012 0.000 2.284 43 K HA -0.204 4.116 4.320 -0.000 0.000 0.253 43 K C -1.702 174.895 176.600 -0.005 0.000 1.569 43 K CA 1.277 57.559 56.287 -0.007 0.000 0.772 43 K CB -2.192 30.305 32.500 -0.004 0.000 0.801 43 K HN 0.604 nan 8.250 nan 0.000 0.913 44 P HA -0.067 nan 4.420 nan 0.000 0.225 44 P C -0.065 177.236 177.300 0.001 0.000 1.156 44 P CA 0.715 63.814 63.100 -0.000 0.000 0.787 44 P CB -0.051 31.650 31.700 0.002 0.000 0.802 45 N N 1.124 119.826 118.700 0.003 0.000 2.412 45 N HA 0.036 4.776 4.740 -0.000 0.000 0.254 45 N C 0.133 175.644 175.510 0.001 0.000 1.232 45 N CA 0.821 53.875 53.050 0.006 0.000 0.880 45 N CB 0.306 38.799 38.487 0.010 0.000 1.076 45 N HN 0.009 nan 8.380 nan 0.000 0.458 46 S N 0.299 116.002 115.700 0.004 0.000 2.746 46 S HA 0.670 5.140 4.470 -0.000 0.000 0.273 46 S C -0.825 173.778 174.600 0.005 0.000 1.172 46 S CA -0.394 57.806 58.200 0.001 0.000 1.116 46 S CB 0.159 63.359 63.200 0.000 0.000 1.057 46 S HN 0.795 nan 8.310 nan 0.000 0.483 47 A N 3.486 126.308 122.820 0.002 0.000 3.281 47 A HA 0.759 5.079 4.320 -0.000 0.000 0.302 47 A C -2.100 175.485 177.584 0.001 0.000 1.115 47 A CA -0.764 51.277 52.037 0.008 0.000 0.595 47 A CB 0.406 19.418 19.000 0.020 0.000 1.518 47 A HN 1.259 nan 8.150 nan 0.000 0.674 48 L N -1.832 119.398 121.223 0.011 0.000 2.415 48 L HA 0.851 5.191 4.340 -0.000 0.000 0.268 48 L C -0.606 176.277 176.870 0.022 0.000 0.984 48 L CA -0.779 54.066 54.840 0.008 0.000 0.853 48 L CB 1.382 43.451 42.059 0.018 0.000 1.215 48 L HN 0.439 nan 8.230 nan 0.000 0.419 49 R N 2.092 122.580 120.500 -0.020 0.000 2.298 49 R HA 0.376 4.716 4.340 -0.000 0.000 0.310 49 R C -0.440 175.860 176.300 -0.000 0.000 1.068 49 R CA -0.451 55.624 56.100 -0.041 0.000 0.957 49 R CB 0.608 30.732 30.300 -0.294 0.000 1.003 49 R HN 0.378 nan 8.270 nan 0.000 0.454 50 K N 1.777 122.272 120.400 0.160 0.000 2.383 50 K HA 0.271 4.591 4.320 -0.000 0.000 0.286 50 K C -0.567 176.157 176.600 0.207 0.000 1.051 50 K CA 0.057 56.479 56.287 0.224 0.000 0.974 50 K CB 0.685 33.396 32.500 0.352 0.000 0.968 50 K HN 0.231 nan 8.250 nan 0.000 0.475 51 V N 2.135 122.117 119.914 0.113 0.000 3.078 51 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 51 V C -0.849 175.287 176.094 0.070 0.000 1.138 51 V CA -1.128 61.216 62.300 0.074 0.000 1.007 51 V CB 2.087 33.882 31.823 -0.046 0.000 1.045 51 V HN 0.978 nan 8.190 nan 0.000 0.432 52 C N 2.077 121.403 119.300 0.043 0.000 2.441 52 C HA 0.904 5.364 4.460 -0.000 0.000 0.318 52 C C -0.295 174.703 174.990 0.014 0.000 1.222 52 C CA -1.011 58.008 59.018 0.001 0.000 1.474 52 C CB 1.124 28.831 27.740 -0.054 0.000 2.125 52 C HN 0.971 nan 8.230 nan 0.000 0.479 53 R N 2.286 122.790 120.500 0.007 0.000 2.594 53 R HA 0.700 5.040 4.340 -0.000 0.000 0.272 53 R C -0.785 175.501 176.300 -0.024 0.000 1.074 53 R CA 0.083 56.190 56.100 0.011 0.000 1.105 53 R CB 0.369 30.680 30.300 0.018 0.000 1.008 53 R HN 0.838 nan 8.270 nan 0.000 0.472 54 V N 4.565 124.469 119.914 -0.016 0.000 2.851 54 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 54 V C -0.538 175.541 176.094 -0.026 0.000 1.129 54 V CA -0.944 61.335 62.300 -0.035 0.000 0.932 54 V CB 1.808 33.609 31.823 -0.037 0.000 1.024 54 V HN 0.761 nan 8.190 nan 0.000 0.426 55 R N 3.906 124.384 120.500 -0.036 0.000 2.229 55 R HA 0.682 5.022 4.340 -0.000 0.000 0.328 55 R C -0.996 175.291 176.300 -0.023 0.000 1.009 55 R CA -0.414 55.671 56.100 -0.024 0.000 0.864 55 R CB 0.727 31.008 30.300 -0.033 0.000 1.085 55 R HN 0.744 nan 8.270 nan 0.000 0.453 56 L N 2.358 123.576 121.223 -0.008 0.000 2.448 56 L HA 0.371 4.711 4.340 -0.000 0.000 0.258 56 L C 2.034 178.902 176.870 -0.004 0.000 1.104 56 L CA -0.842 53.994 54.840 -0.006 0.000 0.800 56 L CB 0.864 42.925 42.059 0.003 0.000 1.241 56 L HN 0.701 nan 8.230 nan 0.000 0.472 57 T N -1.761 112.793 114.554 -0.000 0.000 2.652 57 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 57 T C 1.334 176.030 174.700 -0.008 0.000 1.039 57 T CA 1.629 63.727 62.100 -0.004 0.000 1.153 57 T CB -0.802 68.067 68.868 0.002 0.000 0.863 57 T HN 0.774 nan 8.240 nan 0.000 0.428 58 N N 2.302 121.017 118.700 0.025 0.000 2.635 58 N HA 0.188 4.928 4.740 -0.000 0.000 0.191 58 N C 1.444 176.887 175.510 -0.111 0.000 1.155 58 N CA 1.177 54.243 53.050 0.028 0.000 0.927 58 N CB -0.648 37.948 38.487 0.183 0.000 0.976 58 N HN 0.774 nan 8.380 nan 0.000 0.448 59 G N -0.327 108.415 108.800 -0.097 0.000 3.642 59 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.205 59 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.205 59 G C -0.014 174.803 174.900 -0.139 0.000 1.526 59 G CA -0.240 44.743 45.100 -0.195 0.000 1.097 59 G HN 0.276 nan 8.290 nan 0.000 0.596 60 F N 3.600 123.526 119.950 -0.040 0.000 2.452 60 F HA 0.213 4.740 4.527 -0.000 0.000 0.403 60 F C 1.352 177.120 175.800 -0.053 0.000 0.972 60 F CA 1.471 59.445 58.000 -0.042 0.000 1.194 60 F CB 0.152 39.120 39.000 -0.054 0.000 0.908 60 F HN 0.525 nan 8.300 nan 0.000 0.555 61 E N 2.734 123.011 120.200 0.129 0.000 2.014 61 E HA 0.552 4.902 4.350 -0.000 0.000 0.275 61 E C -1.135 175.512 176.600 0.078 0.000 0.997 61 E CA -0.831 55.609 56.400 0.067 0.000 0.804 61 E CB 0.958 30.679 29.700 0.034 0.000 1.090 61 E HN 0.365 nan 8.360 nan 0.000 0.401 62 V N 0.435 120.376 119.914 0.045 0.000 2.815 62 V HA 0.563 4.683 4.120 -0.000 0.000 0.314 62 V C 0.410 176.539 176.094 0.058 0.000 1.064 62 V CA -1.090 61.245 62.300 0.058 0.000 0.952 62 V CB 1.456 33.292 31.823 0.022 0.000 1.020 62 V HN 0.717 nan 8.190 nan 0.000 0.439 63 T N 0.141 114.752 114.554 0.094 0.000 2.897 63 T HA 0.590 4.940 4.350 -0.000 0.000 0.294 63 T C 0.050 174.822 174.700 0.120 0.000 1.004 63 T CA -0.281 61.868 62.100 0.081 0.000 1.106 63 T CB 1.314 70.219 68.868 0.063 0.000 0.949 63 T HN 1.084 nan 8.240 nan 0.000 0.520 64 S N 1.569 117.323 115.700 0.089 0.000 2.536 64 S HA 0.438 4.908 4.470 -0.000 0.000 0.287 64 S C -1.214 173.441 174.600 0.092 0.000 1.101 64 S CA -0.858 57.408 58.200 0.111 0.000 0.950 64 S CB 0.835 64.103 63.200 0.114 0.000 1.056 64 S HN 0.660 nan 8.310 nan 0.000 0.481 65 Y N 4.468 124.664 120.300 -0.175 0.000 2.425 65 Y HA 0.357 4.907 4.550 -0.000 0.000 0.331 65 Y C 0.280 176.172 175.900 -0.013 0.000 1.157 65 Y CA -0.817 57.170 58.100 -0.189 0.000 1.372 65 Y CB 0.300 38.431 38.460 -0.548 0.000 1.253 65 Y HN 0.583 nan 8.280 nan 0.000 0.536 66 I N 6.391 127.290 120.570 0.547 0.000 2.234 66 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 66 I C 1.059 177.243 176.117 0.111 0.000 1.131 66 I CA -0.454 61.002 61.300 0.261 0.000 1.335 66 I CB -0.523 37.598 38.000 0.202 0.000 1.511 66 I HN 0.732 nan 8.210 nan 0.000 0.588 67 G N 3.072 111.785 108.800 -0.145 0.000 2.265 67 G HA2 0.400 4.360 3.960 -0.000 0.000 0.240 67 G HA3 0.400 4.360 3.960 -0.000 0.000 0.240 67 G C 0.383 175.308 174.900 0.041 0.000 1.270 67 G CA 0.578 45.526 45.100 -0.253 0.000 0.901 67 G HN 0.838 nan 8.290 nan 0.000 0.507 68 G N 1.474 110.254 108.800 -0.033 0.000 2.375 68 G HA2 0.080 4.040 3.960 -0.000 0.000 0.663 68 G HA3 0.080 4.040 3.960 -0.000 0.000 0.663 68 G C -0.569 174.276 174.900 -0.091 0.000 1.391 68 G CA -0.910 44.097 45.100 -0.155 0.000 0.949 68 G HN 0.681 nan 8.290 nan 0.000 0.646 69 E N 0.631 120.735 120.200 -0.160 0.000 1.861 69 E HA 0.470 4.820 4.350 -0.000 0.000 0.263 69 E C 0.717 177.279 176.600 -0.064 0.000 1.137 69 E CA 0.484 56.829 56.400 -0.093 0.000 0.944 69 E CB 0.613 30.244 29.700 -0.116 0.000 1.092 69 E HN 1.980 nan 8.360 nan 0.000 0.420 70 G N 2.786 111.559 108.800 -0.045 0.000 3.399 70 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.685 70 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.685 70 G C -0.372 174.497 174.900 -0.051 0.000 0.952 70 G CA -0.243 44.799 45.100 -0.097 0.000 0.793 70 G HN 0.696 nan 8.290 nan 0.000 0.492 71 H N 0.174 119.257 119.070 0.022 0.000 3.209 71 H HA 0.785 5.341 4.556 -0.000 0.000 0.225 71 H C 1.207 176.548 175.328 0.021 0.000 1.599 71 H CA -0.112 55.952 56.048 0.026 0.000 1.691 71 H CB 0.581 30.369 29.762 0.044 0.000 1.473 71 H HN 0.587 nan 8.280 nan 0.000 0.981 72 N N -1.434 117.485 118.700 0.365 0.000 2.104 72 N HA 0.135 4.875 4.740 -0.000 0.000 0.227 72 N C -0.631 175.000 175.510 0.202 0.000 1.321 72 N CA -0.344 52.836 53.050 0.217 0.000 0.877 72 N CB 0.468 39.021 38.487 0.109 0.000 1.117 72 N HN 0.256 nan 8.380 nan 0.000 0.486 73 L N 1.013 122.323 121.223 0.144 0.000 2.536 73 L HA -0.021 4.319 4.340 -0.000 0.000 0.294 73 L C 0.745 177.635 176.870 0.033 0.000 1.257 73 L CA 0.413 55.245 54.840 -0.013 0.000 0.850 73 L CB 0.194 42.125 42.059 -0.212 0.000 1.105 73 L HN 0.402 nan 8.230 nan 0.000 0.517 74 Q N 1.116 120.919 119.800 0.006 0.000 3.016 74 Q HA 0.263 4.603 4.340 -0.000 0.000 0.209 74 Q C 0.780 176.769 176.000 -0.020 0.000 1.139 74 Q CA -0.399 55.414 55.803 0.017 0.000 0.342 74 Q CB 0.294 29.054 28.738 0.036 0.000 5.522 74 Q HN 0.553 nan 8.270 nan 0.000 0.305 75 E N 0.483 120.685 120.200 0.004 0.000 2.343 75 E HA 0.143 4.493 4.350 -0.000 0.000 0.223 75 E C 0.576 177.131 176.600 -0.075 0.000 0.977 75 E CA 0.267 56.651 56.400 -0.027 0.000 1.027 75 E CB -0.260 29.485 29.700 0.075 0.000 1.769 75 E HN 0.365 nan 8.360 nan 0.000 0.531 76 H N 1.831 120.886 119.070 -0.024 0.000 3.092 76 H HA 0.270 4.826 4.556 -0.000 0.000 0.263 76 H C -0.377 174.941 175.328 -0.016 0.000 1.611 76 H CA 0.023 56.059 56.048 -0.020 0.000 1.457 76 H CB -0.434 29.318 29.762 -0.016 0.000 1.731 76 H HN 0.012 nan 8.280 nan 0.000 0.532 77 S N 0.911 116.627 115.700 0.027 0.000 2.774 77 S HA 0.210 4.680 4.470 -0.000 0.000 0.297 77 S C 0.247 174.846 174.600 -0.001 0.000 1.143 77 S CA -1.067 57.144 58.200 0.018 0.000 1.090 77 S CB 1.081 64.284 63.200 0.005 0.000 1.019 77 S HN 0.290 nan 8.310 nan 0.000 0.482 78 V N 2.913 122.833 119.914 0.010 0.000 2.434 78 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 78 V C 0.365 176.459 176.094 -0.001 0.000 1.005 78 V CA -0.436 61.865 62.300 0.002 0.000 1.089 78 V CB -1.412 30.416 31.823 0.009 0.000 0.978 78 V HN 0.877 nan 8.190 nan 0.000 0.474 79 I N 2.683 123.248 120.570 -0.008 0.000 2.863 79 I HA 0.784 4.954 4.170 -0.000 0.000 0.311 79 I C -0.576 175.540 176.117 -0.001 0.000 1.026 79 I CA -1.338 59.960 61.300 -0.003 0.000 1.077 79 I CB 2.071 40.065 38.000 -0.009 0.000 1.262 79 I HN 0.541 nan 8.210 nan 0.000 0.461 80 L N 4.235 125.462 121.223 0.007 0.000 2.309 80 L HA 0.593 4.933 4.340 -0.000 0.000 0.282 80 L C -0.716 176.165 176.870 0.019 0.000 1.036 80 L CA -0.281 54.564 54.840 0.009 0.000 0.806 80 L CB 1.348 43.414 42.059 0.012 0.000 1.220 80 L HN 0.673 nan 8.230 nan 0.000 0.429 81 I N 4.429 125.007 120.570 0.013 0.000 2.648 81 I HA 0.453 4.623 4.170 -0.000 0.000 0.304 81 I C 0.310 176.463 176.117 0.060 0.000 1.009 81 I CA -0.573 60.746 61.300 0.033 0.000 1.114 81 I CB 1.939 39.922 38.000 -0.030 0.000 1.293 81 I HN 0.862 nan 8.210 nan 0.000 0.449 82 R N 3.771 124.352 120.500 0.136 0.000 1.933 82 R HA 0.473 4.813 4.340 -0.000 0.000 0.167 82 R C -0.065 176.382 176.300 0.245 0.000 1.823 82 R CA 0.556 56.744 56.100 0.147 0.000 1.418 82 R CB 0.538 30.913 30.300 0.125 0.000 1.174 82 R HN 0.789 nan 8.270 nan 0.000 0.476 83 G N -0.205 108.789 108.800 0.324 0.000 2.243 83 G HA2 0.200 4.160 3.960 -0.000 0.000 0.231 83 G HA3 0.200 4.160 3.960 -0.000 0.000 0.231 83 G C -0.755 174.201 174.900 0.095 0.000 2.559 83 G CA -0.475 44.810 45.100 0.308 0.000 1.110 83 G HN 0.625 nan 8.290 nan 0.000 0.618 84 G N 0.883 109.757 108.800 0.124 0.000 2.753 84 G HA2 0.606 4.566 3.960 -0.000 0.000 0.282 84 G HA3 0.606 4.566 3.960 -0.000 0.000 0.282 84 G C 0.053 175.015 174.900 0.104 0.000 1.512 84 G CA -0.689 44.495 45.100 0.139 0.000 1.076 84 G HN 0.552 nan 8.290 nan 0.000 0.545 85 R N 1.475 121.958 120.500 -0.028 0.000 2.756 85 R HA 0.264 4.604 4.340 -0.000 0.000 0.264 85 R C -0.670 175.664 176.300 0.056 0.000 1.026 85 R CA 0.150 56.218 56.100 -0.052 0.000 1.121 85 R CB 0.641 30.897 30.300 -0.073 0.000 0.999 85 R HN 0.223 nan 8.270 nan 0.000 0.449 86 V N 4.644 124.573 119.914 0.026 0.000 2.376 86 V HA 0.160 4.280 4.120 -0.000 0.000 0.287 86 V C 0.365 176.474 176.094 0.024 0.000 1.015 86 V CA -0.688 61.658 62.300 0.076 0.000 0.834 86 V CB 1.326 33.192 31.823 0.073 0.000 1.001 86 V HN 0.736 nan 8.190 nan 0.000 0.428 87 K N 3.303 123.727 120.400 0.039 0.000 2.360 87 K HA 0.075 4.395 4.320 -0.000 0.000 0.225 87 K C -0.287 176.321 176.600 0.014 0.000 1.246 87 K CA 0.471 56.769 56.287 0.018 0.000 1.198 87 K CB -0.103 32.411 32.500 0.023 0.000 1.348 87 K HN 0.824 nan 8.250 nan 0.000 0.232 88 D N 0.015 120.410 120.400 -0.008 0.000 1.520 88 D HA 0.036 4.676 4.640 -0.000 0.000 0.776 88 D C -1.033 175.236 176.300 -0.052 0.000 0.570 88 D CA -0.166 53.821 54.000 -0.022 0.000 1.290 88 D CB 0.211 41.004 40.800 -0.013 0.000 1.181 88 D HN 0.181 nan 8.370 nan 0.000 0.425 89 L N 3.716 124.896 121.223 -0.071 0.000 2.264 89 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 89 L C -2.122 174.706 176.870 -0.069 0.000 1.044 89 L CA -1.568 53.214 54.840 -0.097 0.000 0.807 89 L CB 0.712 42.677 42.059 -0.156 0.000 1.192 89 L HN -0.099 nan 8.230 nan 0.000 0.425 90 P HA 0.112 nan 4.420 nan 0.000 0.258 90 P C 0.873 178.149 177.300 -0.041 0.000 1.214 90 P CA 0.818 63.892 63.100 -0.045 0.000 0.872 90 P CB 0.717 32.392 31.700 -0.042 0.000 0.890 91 G N 3.342 112.118 108.800 -0.040 0.000 4.677 91 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.215 91 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.215 91 G C -0.008 174.859 174.900 -0.055 0.000 1.506 91 G CA -0.106 44.973 45.100 -0.034 0.000 1.016 91 G HN 0.500 nan 8.290 nan 0.000 0.653 92 V N 1.956 121.841 119.914 -0.050 0.000 3.160 92 V HA -0.113 4.007 4.120 -0.000 0.000 0.282 92 V C 1.499 177.512 176.094 -0.136 0.000 1.305 92 V CA 2.409 64.670 62.300 -0.064 0.000 1.365 92 V CB -0.149 31.613 31.823 -0.101 0.000 0.790 92 V HN 0.693 nan 8.190 nan 0.000 0.420 93 R N 3.121 123.474 120.500 -0.245 0.000 2.572 93 R HA 0.341 4.681 4.340 -0.000 0.000 0.370 93 R C -0.904 174.824 176.300 -0.954 0.000 1.005 93 R CA -0.095 55.633 56.100 -0.620 0.000 1.146 93 R CB 0.798 30.593 30.300 -0.841 0.000 1.390 93 R HN 0.742 nan 8.270 nan 0.000 0.553 94 Y N -1.470 118.817 120.300 -0.022 0.000 2.571 94 Y HA 0.397 4.947 4.550 -0.000 0.000 0.341 94 Y C -0.229 175.640 175.900 -0.051 0.000 1.076 94 Y CA -1.329 56.781 58.100 0.017 0.000 1.029 94 Y CB 1.185 39.654 38.460 0.017 0.000 1.308 94 Y HN -0.087 nan 8.280 nan 0.000 0.461 95 H N -0.481 118.714 119.070 0.208 0.000 2.567 95 H HA 0.548 5.104 4.556 -0.000 0.000 0.345 95 H C -0.453 174.938 175.328 0.105 0.000 1.169 95 H CA -0.925 55.208 56.048 0.141 0.000 1.227 95 H CB 1.628 31.417 29.762 0.046 0.000 1.607 95 H HN 0.624 nan 8.280 nan 0.000 0.534 96 T N -0.506 114.166 114.554 0.197 0.000 2.743 96 T HA 0.331 4.681 4.350 -0.000 0.000 0.293 96 T C 0.107 174.868 174.700 0.101 0.000 0.945 96 T CA -1.085 61.084 62.100 0.115 0.000 1.030 96 T CB -0.161 68.751 68.868 0.073 0.000 0.912 96 T HN 0.492 nan 8.240 nan 0.000 0.483 97 V N 2.515 122.471 119.914 0.069 0.000 2.434 97 V HA 0.319 4.439 4.120 -0.000 0.000 0.281 97 V C 0.669 176.787 176.094 0.041 0.000 1.005 97 V CA -0.905 61.418 62.300 0.038 0.000 1.089 97 V CB -0.584 31.251 31.823 0.020 0.000 0.978 97 V HN 0.743 nan 8.190 nan 0.000 0.474 98 R N 4.189 124.719 120.500 0.051 0.000 2.442 98 R HA 0.421 4.761 4.340 -0.000 0.000 0.291 98 R C 1.380 177.714 176.300 0.057 0.000 1.069 98 R CA 0.789 56.936 56.100 0.079 0.000 1.022 98 R CB 0.774 31.166 30.300 0.154 0.000 0.976 98 R HN 1.424 nan 8.270 nan 0.000 0.443 99 G N 0.816 109.648 108.800 0.053 0.000 2.176 99 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.232 99 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.232 99 G C -0.076 174.840 174.900 0.027 0.000 0.986 99 G CA 0.057 45.181 45.100 0.040 0.000 0.643 99 G HN 0.843 nan 8.290 nan 0.000 0.522 100 A N 0.476 123.312 122.820 0.025 0.000 2.342 100 A HA 0.942 5.262 4.320 -0.000 0.000 0.323 100 A C 0.910 178.505 177.584 0.018 0.000 1.125 100 A CA 0.253 52.300 52.037 0.018 0.000 0.785 100 A CB 1.316 20.324 19.000 0.014 0.000 1.221 100 A HN 1.390 nan 8.150 nan 0.000 0.463 101 L N 0.821 122.052 121.223 0.015 0.000 7.068 101 L HA -0.284 4.056 4.340 -0.000 0.000 0.053 101 L C 1.059 177.938 176.870 0.016 0.000 1.863 101 L CA 1.941 56.789 54.840 0.013 0.000 1.534 101 L CB -1.635 40.431 42.059 0.011 0.000 2.856 101 L HN 0.877 nan 8.230 nan 0.000 1.121 102 D N -0.312 120.096 120.400 0.015 0.000 2.249 102 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 102 D C 0.973 177.286 176.300 0.021 0.000 0.962 102 D CA 0.845 54.855 54.000 0.017 0.000 0.860 102 D CB -0.096 40.713 40.800 0.015 0.000 0.955 102 D HN 0.423 nan 8.370 nan 0.000 0.505 103 C N 2.354 121.666 119.300 0.019 0.000 2.638 103 C HA 0.279 4.739 4.460 -0.000 0.000 0.410 103 C C 0.876 175.890 174.990 0.039 0.000 1.404 103 C CA -0.632 58.402 59.018 0.027 0.000 1.651 103 C CB -1.582 26.174 27.740 0.027 0.000 2.495 103 C HN 0.310 nan 8.230 nan 0.000 0.606 104 S N 5.276 121.006 115.700 0.050 0.000 2.525 104 S HA 0.577 5.047 4.470 -0.000 0.000 0.278 104 S C 0.318 174.955 174.600 0.062 0.000 1.234 104 S CA 0.007 58.237 58.200 0.051 0.000 1.058 104 S CB 1.389 64.618 63.200 0.049 0.000 0.983 104 S HN 1.321 nan 8.310 nan 0.000 0.495 105 G N 2.648 111.483 108.800 0.058 0.000 2.343 105 G HA2 0.403 4.363 3.960 -0.000 0.000 0.254 105 G HA3 0.403 4.363 3.960 -0.000 0.000 0.254 105 G C 0.067 175.004 174.900 0.062 0.000 1.277 105 G CA -0.638 44.506 45.100 0.073 0.000 0.909 105 G HN 0.983 nan 8.290 nan 0.000 0.502 106 V N 2.092 122.046 119.914 0.066 0.000 2.975 106 V HA -0.028 4.092 4.120 -0.000 0.000 0.300 106 V C 0.554 176.648 176.094 0.000 0.000 1.186 106 V CA 0.244 62.549 62.300 0.007 0.000 1.311 106 V CB -0.124 31.647 31.823 -0.087 0.000 0.917 106 V HN 0.929 nan 8.190 nan 0.000 0.512 107 K N 2.514 122.905 120.400 -0.015 0.000 2.098 107 K HA 0.493 4.813 4.320 -0.000 0.000 0.258 107 K C 0.051 176.638 176.600 -0.021 0.000 0.973 107 K CA -0.641 55.640 56.287 -0.010 0.000 0.898 107 K CB 0.411 32.907 32.500 -0.006 0.000 1.057 107 K HN 0.648 nan 8.250 nan 0.000 0.447 108 D N -0.530 119.864 120.400 -0.011 0.000 3.076 108 D HA -0.164 4.476 4.640 -0.000 0.000 0.218 108 D C -0.473 175.817 176.300 -0.016 0.000 1.156 108 D CA 0.755 54.747 54.000 -0.013 0.000 0.921 108 D CB -0.375 40.414 40.800 -0.018 0.000 1.113 108 D HN 0.468 nan 8.370 nan 0.000 0.418 109 R N 0.323 120.814 120.500 -0.014 0.000 2.641 109 R HA 0.349 4.689 4.340 -0.000 0.000 0.269 109 R C 1.361 177.668 176.300 0.012 0.000 1.074 109 R CA 0.264 56.360 56.100 -0.007 0.000 1.133 109 R CB 1.113 31.419 30.300 0.010 0.000 1.029 109 R HN 0.061 nan 8.270 nan 0.000 0.488 110 K N 0.299 120.709 120.400 0.018 0.000 2.757 110 K HA 0.066 4.386 4.320 -0.000 0.000 0.201 110 K C -0.164 176.454 176.600 0.030 0.000 1.495 110 K CA 0.078 56.377 56.287 0.020 0.000 1.090 110 K CB -0.107 32.400 32.500 0.011 0.000 1.796 110 K HN 0.347 nan 8.250 nan 0.000 0.523 111 Q N 1.124 120.943 119.800 0.032 0.000 2.296 111 Q HA 0.485 4.825 4.340 -0.000 0.000 0.262 111 Q C -0.904 175.138 176.000 0.069 0.000 0.981 111 Q CA 0.576 56.402 55.803 0.039 0.000 0.905 111 Q CB 0.751 29.508 28.738 0.031 0.000 1.186 111 Q HN 0.380 nan 8.270 nan 0.000 0.399 112 A N 4.357 127.209 122.820 0.054 0.000 2.514 112 A HA -0.203 4.117 4.320 -0.000 0.000 0.290 112 A C 0.256 177.891 177.584 0.085 0.000 1.435 112 A CA 1.080 53.149 52.037 0.054 0.000 0.728 112 A CB -1.425 17.616 19.000 0.068 0.000 1.128 112 A HN 0.966 nan 8.150 nan 0.000 0.394 113 R N 0.176 120.710 120.500 0.056 0.000 2.312 113 R HA 0.121 4.461 4.340 -0.000 0.000 0.205 113 R C 1.969 178.274 176.300 0.009 0.000 0.904 113 R CA 0.730 56.873 56.100 0.072 0.000 1.052 113 R CB 0.051 30.389 30.300 0.062 0.000 1.014 113 R HN 0.560 nan 8.270 nan 0.000 0.503 114 S N 1.353 117.035 115.700 -0.030 0.000 2.402 114 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 114 S C 0.496 175.033 174.600 -0.104 0.000 1.030 114 S CA 1.463 59.630 58.200 -0.055 0.000 1.003 114 S CB -0.040 63.123 63.200 -0.061 0.000 0.813 114 S HN 0.311 nan 8.310 nan 0.000 0.477 115 K N -0.334 119.951 120.400 -0.192 0.000 2.156 115 K HA 0.467 4.787 4.320 -0.000 0.000 0.254 115 K C -0.623 175.739 176.600 -0.398 0.000 0.950 115 K CA -0.817 55.233 56.287 -0.394 0.000 0.849 115 K CB 0.804 32.931 32.500 -0.621 0.000 1.100 115 K HN 0.022 nan 8.250 nan 0.000 0.434 116 Y N -0.508 119.770 120.300 -0.037 0.000 4.879 116 Y HA -0.205 4.345 4.550 -0.000 0.000 0.247 116 Y C 0.804 176.697 175.900 -0.011 0.000 0.985 116 Y CA 0.682 58.768 58.100 -0.024 0.000 2.000 116 Y CB -2.559 35.887 38.460 -0.024 0.000 1.519 116 Y HN 1.052 nan 8.280 nan 0.000 0.613 117 G N 0.484 109.325 108.800 0.068 0.000 2.266 117 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.269 117 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.269 117 G C -0.297 174.638 174.900 0.059 0.000 0.863 117 G CA 0.444 45.571 45.100 0.046 0.000 1.268 117 G HN 0.721 nan 8.290 nan 0.000 0.426 118 V N 2.215 122.165 119.914 0.060 0.000 2.487 118 V HA 0.395 4.515 4.120 -0.000 0.000 0.298 118 V C 0.565 176.679 176.094 0.033 0.000 1.028 118 V CA -1.064 61.267 62.300 0.051 0.000 0.860 118 V CB 1.815 33.676 31.823 0.064 0.000 0.991 118 V HN 0.558 nan 8.190 nan 0.000 0.427 119 K N 2.761 123.176 120.400 0.025 0.000 2.138 119 K HA 0.393 4.713 4.320 -0.000 0.000 0.251 119 K C 0.485 177.095 176.600 0.016 0.000 1.015 119 K CA -0.761 55.536 56.287 0.017 0.000 0.917 119 K CB 0.915 33.424 32.500 0.014 0.000 1.021 119 K HN 0.645 nan 8.250 nan 0.000 0.485 120 R N 2.684 123.191 120.500 0.012 0.000 2.537 120 R HA -0.015 4.325 4.340 -0.000 0.000 0.281 120 R C -1.768 174.538 176.300 0.010 0.000 0.988 120 R CA -0.797 55.309 56.100 0.010 0.000 1.077 120 R CB 0.004 30.308 30.300 0.007 0.000 0.932 120 R HN 0.489 nan 8.270 nan 0.000 0.409 121 P HA 0.081 nan 4.420 nan 0.000 0.339 121 P C -1.192 176.112 177.300 0.006 0.000 1.413 121 P CA 0.089 63.194 63.100 0.008 0.000 0.833 121 P CB 0.191 31.895 31.700 0.007 0.000 2.004 122 K N -1.810 118.593 120.400 0.005 0.000 2.604 122 K HA 0.630 4.950 4.320 -0.000 0.000 0.313 122 K C -0.973 175.628 176.600 0.003 0.000 1.206 122 K CA -0.586 55.703 56.287 0.004 0.000 1.059 122 K CB 0.481 32.983 32.500 0.004 0.000 1.363 122 K HN 0.747 nan 8.250 nan 0.000 0.494 123 A N 0.000 122.822 122.820 0.003 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.038 52.037 0.002 0.000 0.836 123 A CB 0.000 19.001 19.000 0.002 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486