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 2qan_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 -1.394 113.160 114.554 0.000 0.000 2.906 2 T HA 0.271 4.621 4.350 0.000 0.000 0.329 2 T C 1.586 176.286 174.700 0.000 0.000 1.091 2 T CA 0.396 62.496 62.100 0.000 0.000 1.127 2 T CB 0.433 69.302 68.868 0.000 0.000 1.035 2 T HN 0.800 nan 8.240 nan 0.000 0.547 3 V N 3.456 123.370 119.914 0.000 0.000 2.233 3 V HA -0.341 3.779 4.120 0.000 0.000 0.252 3 V C 2.686 178.780 176.094 0.000 0.000 1.063 3 V CA 2.731 65.031 62.300 0.000 0.000 1.032 3 V CB -1.556 30.267 31.823 0.000 0.000 0.645 3 V HN 0.946 nan 8.190 nan 0.000 0.446 4 N N 0.046 118.746 118.700 0.000 0.000 2.064 4 N HA -0.298 4.442 4.740 0.000 0.000 0.200 4 N C 1.807 177.317 175.510 0.000 0.000 1.028 4 N CA 2.279 55.329 53.050 0.000 0.000 0.880 4 N CB -0.477 38.010 38.487 0.000 0.000 1.062 4 N HN 0.631 nan 8.380 nan 0.000 0.454 5 Q N 0.060 119.860 119.800 0.000 0.000 2.062 5 Q HA -0.186 4.154 4.340 0.000 0.000 0.209 5 Q C 2.165 178.165 176.000 0.001 0.000 0.996 5 Q CA 1.550 57.354 55.803 0.000 0.000 0.859 5 Q CB -0.464 28.274 28.738 0.000 0.000 0.920 5 Q HN 0.459 nan 8.270 nan 0.000 0.415 6 L N -0.014 121.209 121.223 0.001 0.000 2.083 6 L HA -0.159 4.181 4.340 0.000 0.000 0.209 6 L C 2.368 179.239 176.870 0.001 0.000 1.083 6 L CA 0.631 55.472 54.840 0.001 0.000 0.752 6 L CB -0.602 41.458 42.059 0.001 0.000 0.899 6 L HN 0.085 nan 8.230 nan 0.000 0.433 7 V N -0.011 119.903 119.914 0.001 0.000 2.490 7 V HA -0.223 3.897 4.120 0.000 0.000 0.250 7 V C 2.462 178.556 176.094 0.001 0.000 1.061 7 V CA 1.692 63.992 62.300 0.001 0.000 1.064 7 V CB -0.665 31.158 31.823 0.001 0.000 0.670 7 V HN 0.451 nan 8.190 nan 0.000 0.461 8 R N -0.202 120.299 120.500 0.001 0.000 2.223 8 R HA 0.143 4.483 4.340 0.000 0.000 0.198 8 R C 0.717 177.018 176.300 0.001 0.000 0.984 8 R CA 0.260 56.361 56.100 0.001 0.000 1.018 8 R CB 0.250 30.551 30.300 0.001 0.000 0.945 8 R HN 0.146 nan 8.270 nan 0.000 0.479 9 K N 0.716 121.117 120.400 0.001 0.000 2.950 9 K HA 0.264 4.584 4.320 0.000 0.000 0.199 9 K C -2.844 173.757 176.600 0.001 0.000 1.144 9 K CA -2.116 54.172 56.287 0.001 0.000 0.983 9 K CB 0.994 33.495 32.500 0.001 0.000 1.187 9 K HN -0.206 nan 8.250 nan 0.000 0.595 10 P HA -0.001 nan 4.420 nan 0.000 0.267 10 P C -0.382 176.918 177.300 0.001 0.000 1.195 10 P CA -0.078 63.022 63.100 0.001 0.000 0.773 10 P CB 0.494 32.195 31.700 0.001 0.000 0.837 11 R N 1.193 121.694 120.500 0.001 0.000 2.638 11 R HA 0.270 4.610 4.340 0.000 0.000 0.268 11 R C 0.132 176.433 176.300 0.001 0.000 1.006 11 R CA 0.279 56.379 56.100 0.001 0.000 1.088 11 R CB -0.325 29.976 30.300 0.001 0.000 0.950 11 R HN 0.500 nan 8.270 nan 0.000 0.419 12 A N 4.361 127.182 122.820 0.001 0.000 2.304 12 A HA 0.455 4.775 4.320 0.000 0.000 0.323 12 A C 0.521 178.106 177.584 0.002 0.000 1.195 12 A CA -0.827 51.211 52.037 0.002 0.000 0.826 12 A CB 0.854 19.855 19.000 0.002 0.000 1.184 12 A HN 0.574 nan 8.150 nan 0.000 0.496 13 R N 1.544 122.045 120.500 0.002 0.000 1.523 13 R HA 0.415 4.755 4.340 0.000 0.000 0.081 13 R C 0.227 176.529 176.300 0.003 0.000 0.519 13 R CA -0.074 56.027 56.100 0.002 0.000 2.012 13 R CB -0.611 29.691 30.300 0.003 0.000 0.617 13 R HN 0.814 nan 8.270 nan 0.000 0.747 14 K N -0.634 119.767 120.400 0.003 0.000 2.373 14 K HA 0.311 4.631 4.320 0.000 0.000 0.274 14 K C -0.738 175.864 176.600 0.005 0.000 1.024 14 K CA -0.647 55.642 56.287 0.004 0.000 0.867 14 K CB 0.892 33.394 32.500 0.003 0.000 1.524 14 K HN 0.308 nan 8.250 nan 0.000 0.406 15 V N -1.978 117.940 119.914 0.006 0.000 2.786 15 V HA 0.499 4.619 4.120 0.000 0.000 0.326 15 V C 0.185 176.284 176.094 0.008 0.000 1.185 15 V CA -0.513 61.791 62.300 0.007 0.000 1.355 15 V CB 0.335 32.163 31.823 0.008 0.000 1.275 15 V HN 0.855 nan 8.190 nan 0.000 0.611 16 A N 2.357 125.181 122.820 0.007 0.000 2.532 16 A HA 0.324 4.644 4.320 0.000 0.000 0.269 16 A C 0.808 178.398 177.584 0.011 0.000 1.079 16 A CA 0.413 52.454 52.037 0.008 0.000 0.800 16 A CB -0.300 18.703 19.000 0.006 0.000 1.000 16 A HN 0.925 nan 8.150 nan 0.000 0.522 17 K N 2.743 123.151 120.400 0.013 0.000 2.295 17 K HA 0.395 4.715 4.320 0.000 0.000 0.270 17 K C 0.433 177.046 176.600 0.021 0.000 1.011 17 K CA -0.114 56.184 56.287 0.019 0.000 0.953 17 K CB 0.294 32.808 32.500 0.023 0.000 0.956 17 K HN 0.408 nan 8.250 nan 0.000 0.477 18 S N 1.054 116.771 115.700 0.028 0.000 2.544 18 S HA -0.064 4.406 4.470 0.000 0.000 0.290 18 S C 0.795 175.415 174.600 0.033 0.000 1.276 18 S CA -0.236 57.984 58.200 0.033 0.000 1.075 18 S CB -0.313 62.913 63.200 0.044 0.000 0.849 18 S HN 0.772 nan 8.310 nan 0.000 0.494 19 N N 2.347 121.059 118.700 0.019 0.000 2.573 19 N HA -0.031 4.709 4.740 0.000 0.000 0.187 19 N C 0.001 175.501 175.510 -0.016 0.000 1.107 19 N CA 0.754 53.801 53.050 -0.005 0.000 0.918 19 N CB 0.066 38.543 38.487 -0.017 0.000 0.966 19 N HN 0.577 nan 8.380 nan 0.000 0.448 20 V N -1.073 118.870 119.914 0.049 0.000 2.555 20 V HA 0.404 4.524 4.120 0.000 0.000 0.283 20 V C -2.785 173.471 176.094 0.271 0.000 1.020 20 V CA -1.750 60.636 62.300 0.144 0.000 0.883 20 V CB 1.492 33.443 31.823 0.214 0.000 1.030 20 V HN -0.044 nan 8.190 nan 0.000 0.448 21 P HA 0.251 nan 4.420 nan 0.000 0.235 21 P C 0.811 178.151 177.300 0.065 0.000 1.765 21 P CA 0.276 63.486 63.100 0.184 0.000 1.034 21 P CB 0.805 32.651 31.700 0.243 0.000 1.984 22 A N 2.250 125.077 122.820 0.012 0.000 2.276 22 A HA 0.158 4.478 4.320 0.000 0.000 0.212 22 A C 0.728 178.178 177.584 -0.223 0.000 1.230 22 A CA -0.147 51.775 52.037 -0.193 0.000 0.844 22 A CB -0.928 17.986 19.000 -0.143 0.000 0.860 22 A HN 0.429 nan 8.150 nan 0.000 0.486 23 L N -2.398 118.694 121.223 -0.219 0.000 0.597 23 L HA -0.273 4.067 4.340 0.000 0.000 0.356 23 L C 0.587 177.375 176.870 -0.136 0.000 1.000 23 L CA 1.648 56.352 54.840 -0.227 0.000 1.223 23 L CB -0.700 41.133 42.059 -0.377 0.000 0.012 23 L HN 0.804 nan 8.230 nan 0.000 0.096 24 E N 1.459 121.596 120.200 -0.104 0.000 2.808 24 E HA -0.184 4.166 4.350 0.000 0.000 0.263 24 E C 0.828 177.397 176.600 -0.051 0.000 1.151 24 E CA 1.550 57.909 56.400 -0.068 0.000 0.750 24 E CB -1.431 28.226 29.700 -0.070 0.000 1.357 24 E HN 2.075 nan 8.360 nan 0.000 0.439 25 A N -1.706 121.086 122.820 -0.047 0.000 2.610 25 A HA -0.306 4.014 4.320 0.000 0.000 0.299 25 A C 0.470 178.036 177.584 -0.030 0.000 1.487 25 A CA 1.077 53.098 52.037 -0.027 0.000 0.743 25 A CB -2.339 16.651 19.000 -0.016 0.000 1.070 25 A HN 0.515 nan 8.150 nan 0.000 0.439 26 C N 1.035 120.307 119.300 -0.046 0.000 2.463 26 C HA 0.531 4.991 4.460 0.000 0.000 0.380 26 C C 0.462 175.433 174.990 -0.032 0.000 1.264 26 C CA -0.353 58.638 59.018 -0.045 0.000 2.161 26 C CB 0.766 28.466 27.740 -0.066 0.000 2.515 26 C HN 0.712 nan 8.230 nan 0.000 0.565 27 P HA -0.063 nan 4.420 nan 0.000 0.226 27 P C -0.138 177.154 177.300 -0.014 0.000 1.153 27 P CA 1.471 64.564 63.100 -0.011 0.000 0.777 27 P CB 0.352 32.046 31.700 -0.010 0.000 0.794 28 Q N -2.014 117.766 119.800 -0.032 0.000 2.647 28 Q HA 0.454 4.794 4.340 0.000 0.000 0.283 28 Q C -1.243 174.719 176.000 -0.064 0.000 0.943 28 Q CA -0.836 54.943 55.803 -0.041 0.000 0.813 28 Q CB 1.153 29.878 28.738 -0.022 0.000 1.477 28 Q HN -0.228 nan 8.270 nan 0.000 0.393 29 K N 0.916 121.268 120.400 -0.080 0.000 2.443 29 K HA 0.563 4.883 4.320 0.000 0.000 0.251 29 K C -1.047 175.518 176.600 -0.057 0.000 0.972 29 K CA -0.795 55.440 56.287 -0.087 0.000 0.833 29 K CB 3.140 35.554 32.500 -0.143 0.000 1.317 29 K HN 0.682 nan 8.250 nan 0.000 0.441 30 R N -0.106 120.370 120.500 -0.041 0.000 2.474 30 R HA 0.652 4.992 4.340 0.000 0.000 0.295 30 R C -0.385 175.909 176.300 -0.009 0.000 0.980 30 R CA -0.404 55.685 56.100 -0.018 0.000 0.934 30 R CB 1.303 31.596 30.300 -0.011 0.000 1.101 30 R HN 0.764 nan 8.270 nan 0.000 0.469 31 G N 0.672 109.476 108.800 0.007 0.000 2.619 31 G HA2 0.347 4.307 3.960 0.000 0.000 0.296 31 G HA3 0.347 4.307 3.960 0.000 0.000 0.296 31 G C 0.027 174.948 174.900 0.036 0.000 1.334 31 G CA -0.673 44.440 45.100 0.023 0.000 0.934 31 G HN 0.434 nan 8.290 nan 0.000 0.476 32 V N -0.245 119.698 119.914 0.047 0.000 2.951 32 V HA 0.057 4.177 4.120 0.000 0.000 0.255 32 V C 1.464 177.597 176.094 0.065 0.000 1.088 32 V CA 0.853 63.190 62.300 0.061 0.000 1.109 32 V CB -0.638 31.228 31.823 0.072 0.000 0.724 32 V HN 1.270 nan 8.190 nan 0.000 0.471 33 C N 1.401 120.735 119.300 0.056 0.000 2.767 33 C HA -0.213 4.247 4.460 0.000 0.000 0.283 33 C C 1.728 176.736 174.990 0.030 0.000 0.945 33 C CA 0.506 59.552 59.018 0.046 0.000 2.713 33 C CB -1.958 25.805 27.740 0.038 0.000 1.596 33 C HN 0.693 nan 8.230 nan 0.000 0.419 34 T N 2.797 117.375 114.554 0.039 0.000 2.588 34 T HA -0.102 4.248 4.350 0.000 0.000 0.261 34 T C 0.949 175.627 174.700 -0.035 0.000 1.069 34 T CA 1.973 64.087 62.100 0.023 0.000 1.172 34 T CB -0.056 68.843 68.868 0.052 0.000 0.863 34 T HN 0.858 nan 8.240 nan 0.000 0.408 35 R N 0.401 120.877 120.500 -0.041 0.000 2.912 35 R HA 0.569 4.909 4.340 0.000 0.000 0.262 35 R C -1.929 174.263 176.300 -0.179 0.000 1.057 35 R CA -0.918 55.079 56.100 -0.170 0.000 0.981 35 R CB 1.583 31.712 30.300 -0.284 0.000 1.201 35 R HN 0.154 nan 8.270 nan 0.000 0.484 36 V N 0.182 119.915 119.914 -0.303 0.000 2.482 36 V HA 0.613 4.733 4.120 0.000 0.000 0.295 36 V C -1.217 174.716 176.094 -0.267 0.000 1.026 36 V CA -0.743 61.464 62.300 -0.155 0.000 0.856 36 V CB 0.970 32.782 31.823 -0.018 0.000 1.001 36 V HN 0.649 nan 8.190 nan 0.000 0.424 37 Y N 2.492 122.826 120.300 0.056 0.000 2.679 37 Y HA 0.809 5.359 4.550 0.000 0.000 0.331 37 Y C 1.337 177.271 175.900 0.057 0.000 1.183 37 Y CA -0.121 58.009 58.100 0.050 0.000 1.290 37 Y CB 2.103 40.588 38.460 0.041 0.000 1.489 37 Y HN 0.778 nan 8.280 nan 0.000 0.583 38 T N -3.042 111.677 114.554 0.275 0.000 4.130 38 T HA 0.162 4.512 4.350 0.000 0.000 0.262 38 T C -0.323 174.453 174.700 0.125 0.000 0.951 38 T CA -0.391 61.808 62.100 0.165 0.000 1.180 38 T CB -1.211 67.734 68.868 0.128 0.000 1.009 38 T HN 0.714 nan 8.240 nan 0.000 0.536 39 T N 1.017 115.636 114.554 0.108 0.000 2.724 39 T HA 0.370 4.720 4.350 0.000 0.000 0.324 39 T C 0.680 175.396 174.700 0.027 0.000 1.071 39 T CA 0.353 62.473 62.100 0.034 0.000 1.061 39 T CB 0.444 69.297 68.868 -0.024 0.000 0.990 39 T HN 0.714 nan 8.240 nan 0.000 0.543 40 T N -0.121 114.435 114.554 0.003 0.000 2.909 40 T HA 0.580 4.930 4.350 0.000 0.000 0.286 40 T C -2.118 172.569 174.700 -0.021 0.000 1.002 40 T CA -1.655 60.444 62.100 -0.002 0.000 1.074 40 T CB 0.881 69.746 68.868 -0.004 0.000 0.984 40 T HN 0.694 nan 8.240 nan 0.000 0.495 41 P HA 0.220 nan 4.420 nan 0.000 0.282 41 P C 0.403 177.678 177.300 -0.042 0.000 1.286 41 P CA -0.592 62.479 63.100 -0.047 0.000 0.777 41 P CB 0.699 32.370 31.700 -0.049 0.000 1.184 42 K N 0.056 120.427 120.400 -0.048 0.000 3.018 42 K HA -0.009 4.311 4.320 0.000 0.000 0.341 42 K C 1.874 178.455 176.600 -0.031 0.000 1.018 42 K CA 0.525 56.787 56.287 -0.041 0.000 1.146 42 K CB -0.455 32.019 32.500 -0.045 0.000 1.160 42 K HN 0.397 nan 8.250 nan 0.000 0.471 43 K N 1.266 121.649 120.400 -0.028 0.000 1.965 43 K HA -0.054 4.266 4.320 0.000 0.000 0.214 43 K C -0.309 176.280 176.600 -0.018 0.000 1.042 43 K CA 0.899 57.173 56.287 -0.021 0.000 0.950 43 K CB -1.511 30.977 32.500 -0.020 0.000 0.733 43 K HN 0.336 nan 8.250 nan 0.000 0.441 44 P HA -0.167 nan 4.420 nan 0.000 0.215 44 P C -0.237 177.055 177.300 -0.014 0.000 1.153 44 P CA 1.334 64.425 63.100 -0.015 0.000 0.853 44 P CB -0.192 31.499 31.700 -0.015 0.000 0.788 45 N N -0.433 118.256 118.700 -0.018 0.000 2.413 45 N HA 0.321 5.061 4.740 0.000 0.000 0.266 45 N C -0.296 175.206 175.510 -0.014 0.000 1.238 45 N CA -0.327 52.713 53.050 -0.016 0.000 0.972 45 N CB 0.671 39.144 38.487 -0.023 0.000 1.210 45 N HN 0.000 nan 8.380 nan 0.000 0.547 46 S N -0.399 115.296 115.700 -0.009 0.000 2.584 46 S HA 0.671 5.141 4.470 0.000 0.000 0.280 46 S C -1.491 173.111 174.600 0.003 0.000 1.162 46 S CA -0.295 57.903 58.200 -0.004 0.000 0.951 46 S CB 0.843 64.042 63.200 -0.002 0.000 1.108 46 S HN 0.864 nan 8.310 nan 0.000 0.464 47 A N 3.445 126.270 122.820 0.007 0.000 2.696 47 A HA 0.624 4.944 4.320 0.000 0.000 0.296 47 A C -1.970 175.631 177.584 0.029 0.000 1.043 47 A CA -0.624 51.426 52.037 0.020 0.000 0.574 47 A CB 0.004 19.019 19.000 0.025 0.000 1.509 47 A HN 1.003 nan 8.150 nan 0.000 0.670 48 L N 0.653 121.906 121.223 0.049 0.000 2.839 48 L HA 0.335 4.675 4.340 0.000 0.000 0.259 48 L C -0.247 176.684 176.870 0.103 0.000 1.369 48 L CA -0.716 54.163 54.840 0.065 0.000 0.845 48 L CB 0.564 42.662 42.059 0.064 0.000 1.181 48 L HN 0.552 nan 8.230 nan 0.000 0.529 49 R N 1.740 122.304 120.500 0.107 0.000 2.526 49 R HA -0.071 4.269 4.340 0.000 0.000 0.319 49 R C -0.026 176.443 176.300 0.281 0.000 0.888 49 R CA 0.575 56.810 56.100 0.226 0.000 1.127 49 R CB -0.355 29.949 30.300 0.007 0.000 0.888 49 R HN 0.202 nan 8.270 nan 0.000 0.410 50 K N 2.539 123.118 120.400 0.299 0.000 2.292 50 K HA 0.222 4.542 4.320 0.000 0.000 0.290 50 K C -0.245 176.417 176.600 0.103 0.000 1.083 50 K CA -0.322 56.017 56.287 0.086 0.000 0.918 50 K CB 0.743 33.140 32.500 -0.171 0.000 1.089 50 K HN 0.195 nan 8.250 nan 0.000 0.473 51 V N 1.663 121.682 119.914 0.174 0.000 3.234 51 V HA 0.521 4.641 4.120 0.000 0.000 0.317 51 V C -0.136 176.051 176.094 0.155 0.000 1.147 51 V CA -0.985 61.431 62.300 0.194 0.000 1.037 51 V CB 1.677 33.627 31.823 0.211 0.000 1.148 51 V HN 1.013 nan 8.190 nan 0.000 0.455 52 C N 0.750 120.146 119.300 0.161 0.000 3.006 52 C HA 0.691 5.151 4.460 0.000 0.000 0.359 52 C C -0.670 174.417 174.990 0.162 0.000 1.103 52 C CA -1.017 58.088 59.018 0.145 0.000 1.286 52 C CB 1.098 28.889 27.740 0.085 0.000 1.694 52 C HN 0.985 nan 8.230 nan 0.000 0.511 53 R N 2.631 123.237 120.500 0.177 0.000 2.248 53 R HA 0.643 4.983 4.340 0.000 0.000 0.328 53 R C -0.567 175.799 176.300 0.110 0.000 1.067 53 R CA -0.085 56.113 56.100 0.163 0.000 0.924 53 R CB 0.581 31.003 30.300 0.204 0.000 1.013 53 R HN 0.784 nan 8.270 nan 0.000 0.454 54 V N 4.730 124.709 119.914 0.108 0.000 2.732 54 V HA 0.409 4.529 4.120 0.000 0.000 0.310 54 V C 0.201 176.344 176.094 0.082 0.000 1.053 54 V CA -0.850 61.501 62.300 0.084 0.000 0.957 54 V CB 1.712 33.580 31.823 0.076 0.000 1.018 54 V HN 0.693 nan 8.190 nan 0.000 0.452 55 R N 3.294 123.835 120.500 0.069 0.000 2.332 55 R HA 0.486 4.826 4.340 0.000 0.000 0.306 55 R C -0.615 175.722 176.300 0.061 0.000 1.117 55 R CA -0.491 55.652 56.100 0.071 0.000 1.108 55 R CB 0.277 30.616 30.300 0.066 0.000 1.126 55 R HN 0.714 nan 8.270 nan 0.000 0.548 56 L N 2.096 123.358 121.223 0.066 0.000 2.489 56 L HA -0.060 4.280 4.340 0.000 0.000 0.285 56 L C 2.163 179.057 176.870 0.039 0.000 1.259 56 L CA 0.355 55.215 54.840 0.034 0.000 0.828 56 L CB 0.526 42.595 42.059 0.016 0.000 1.094 56 L HN 0.727 nan 8.230 nan 0.000 0.524 57 T N -1.622 112.936 114.554 0.007 0.000 2.708 57 T HA -0.192 4.158 4.350 0.000 0.000 0.266 57 T C 1.306 176.018 174.700 0.020 0.000 1.037 57 T CA 1.395 63.499 62.100 0.008 0.000 1.146 57 T CB -0.541 68.319 68.868 -0.013 0.000 0.865 57 T HN 0.777 nan 8.240 nan 0.000 0.435 58 N N 2.170 120.873 118.700 0.005 0.000 2.571 58 N HA 0.187 4.927 4.740 0.000 0.000 0.189 58 N C 1.207 176.806 175.510 0.148 0.000 1.154 58 N CA 0.605 53.670 53.050 0.024 0.000 0.907 58 N CB -0.911 37.523 38.487 -0.088 0.000 0.977 58 N HN 0.890 nan 8.380 nan 0.000 0.449 59 G N -0.535 108.367 108.800 0.170 0.000 2.452 59 G HA2 -0.208 3.752 3.960 0.000 0.000 0.275 59 G HA3 -0.208 3.752 3.960 0.000 0.000 0.275 59 G C -0.890 174.226 174.900 0.360 0.000 1.131 59 G CA -0.409 44.814 45.100 0.205 0.000 1.031 59 G HN 0.266 nan 8.290 nan 0.000 0.511 60 F N 0.561 120.512 119.950 0.003 0.000 2.622 60 F HA 0.355 4.882 4.527 0.000 0.000 0.338 60 F C 0.619 176.436 175.800 0.028 0.000 1.334 60 F CA -1.608 56.400 58.000 0.014 0.000 1.179 60 F CB 1.281 40.281 39.000 -0.001 0.000 1.471 60 F HN 0.380 nan 8.300 nan 0.000 0.576 61 E N 2.763 123.015 120.200 0.085 0.000 2.481 61 E HA 0.228 4.578 4.350 0.000 0.000 0.240 61 E C -0.264 176.398 176.600 0.104 0.000 1.193 61 E CA -0.021 56.428 56.400 0.081 0.000 0.955 61 E CB 0.238 29.964 29.700 0.044 0.000 1.006 61 E HN 0.408 nan 8.360 nan 0.000 0.483 62 V N 1.224 121.233 119.914 0.159 0.000 3.240 62 V HA 0.710 4.830 4.120 0.000 0.000 0.306 62 V C 0.147 176.360 176.094 0.199 0.000 1.227 62 V CA -0.289 62.145 62.300 0.223 0.000 1.047 62 V CB 1.649 33.719 31.823 0.410 0.000 1.203 62 V HN 0.580 nan 8.190 nan 0.000 0.471 63 T N -0.464 114.228 114.554 0.229 0.000 2.926 63 T HA 0.874 5.224 4.350 0.000 0.000 0.289 63 T C -0.438 174.391 174.700 0.215 0.000 1.054 63 T CA -0.145 62.062 62.100 0.179 0.000 1.015 63 T CB 1.411 70.344 68.868 0.109 0.000 1.167 63 T HN 1.873 nan 8.240 nan 0.000 0.526 64 S N 0.137 115.941 115.700 0.173 0.000 2.582 64 S HA 0.407 4.877 4.470 0.000 0.000 0.287 64 S C -1.362 173.355 174.600 0.195 0.000 1.146 64 S CA -1.067 57.240 58.200 0.177 0.000 0.941 64 S CB 0.436 63.757 63.200 0.203 0.000 1.115 64 S HN 0.791 nan 8.310 nan 0.000 0.458 65 Y N 2.645 122.967 120.300 0.037 0.000 2.426 65 Y HA 0.566 5.116 4.550 0.000 0.000 0.344 65 Y C -0.409 175.613 175.900 0.202 0.000 1.256 65 Y CA -0.723 57.443 58.100 0.109 0.000 1.451 65 Y CB 0.473 38.999 38.460 0.110 0.000 1.342 65 Y HN 0.672 nan 8.280 nan 0.000 0.600 66 I N 4.918 125.106 120.570 -0.638 0.000 2.460 66 I HA 0.322 4.492 4.170 0.000 0.000 0.277 66 I C 0.730 176.390 176.117 -0.762 0.000 1.057 66 I CA -0.322 60.662 61.300 -0.526 0.000 1.179 66 I CB 0.477 38.189 38.000 -0.481 0.000 1.329 66 I HN 0.750 nan 8.210 nan 0.000 0.478 67 G N 3.289 111.842 108.800 -0.411 0.000 2.750 67 G HA2 0.452 4.412 3.960 0.000 0.000 0.250 67 G HA3 0.452 4.412 3.960 0.000 0.000 0.250 67 G C 0.390 175.266 174.900 -0.039 0.000 1.230 67 G CA 0.314 45.342 45.100 -0.121 0.000 0.883 67 G HN 1.040 nan 8.290 nan 0.000 0.573 68 G N -0.940 107.796 108.800 -0.108 0.000 2.785 68 G HA2 -0.121 3.839 3.960 0.000 0.000 0.685 68 G HA3 -0.121 3.839 3.960 0.000 0.000 0.685 68 G C -0.217 174.566 174.900 -0.194 0.000 1.480 68 G CA -0.078 44.788 45.100 -0.389 0.000 0.915 68 G HN 0.839 nan 8.290 nan 0.000 0.576 69 E N 0.695 120.787 120.200 -0.179 0.000 2.257 69 E HA 0.482 4.832 4.350 0.000 0.000 0.278 69 E C 0.830 177.412 176.600 -0.030 0.000 1.049 69 E CA 0.317 56.669 56.400 -0.080 0.000 0.876 69 E CB 0.914 30.571 29.700 -0.072 0.000 1.035 69 E HN 2.118 nan 8.360 nan 0.000 0.419 70 G N 3.224 112.045 108.800 0.035 0.000 2.977 70 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 70 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 70 G C -0.349 174.649 174.900 0.163 0.000 1.088 70 G CA -0.150 45.017 45.100 0.113 0.000 0.845 70 G HN 0.772 nan 8.290 nan 0.000 0.565 71 H N 0.325 119.371 119.070 -0.039 0.000 3.971 71 H HA 0.766 5.322 4.556 0.000 0.000 0.370 71 H C 0.781 176.095 175.328 -0.024 0.000 1.647 71 H CA -0.161 55.867 56.048 -0.033 0.000 1.211 71 H CB 0.882 30.619 29.762 -0.041 0.000 1.343 71 H HN 1.038 nan 8.280 nan 0.000 0.748 72 N N -0.365 118.210 118.700 -0.208 0.000 2.002 72 N HA 0.058 4.798 4.740 0.000 0.000 0.222 72 N C -0.899 174.518 175.510 -0.153 0.000 1.396 72 N CA -0.216 52.694 53.050 -0.234 0.000 0.725 72 N CB -0.221 38.208 38.487 -0.097 0.000 1.183 72 N HN 0.413 nan 8.380 nan 0.000 0.540 73 L N 1.398 122.585 121.223 -0.059 0.000 2.455 73 L HA 0.168 4.508 4.340 0.000 0.000 0.272 73 L C 1.077 177.924 176.870 -0.037 0.000 1.174 73 L CA 0.340 55.193 54.840 0.022 0.000 0.869 73 L CB 0.571 42.714 42.059 0.140 0.000 1.130 73 L HN 0.159 nan 8.230 nan 0.000 0.474 74 Q N 1.753 121.523 119.800 -0.050 0.000 3.068 74 Q HA 0.119 4.459 4.340 0.000 0.000 0.219 74 Q C 0.602 176.535 176.000 -0.111 0.000 1.163 74 Q CA -0.526 55.228 55.803 -0.082 0.000 0.316 74 Q CB 0.279 28.967 28.738 -0.083 0.000 5.753 74 Q HN 0.603 nan 8.270 nan 0.000 0.323 75 E N 0.559 120.658 120.200 -0.169 0.000 2.797 75 E HA 0.003 4.353 4.350 0.000 0.000 0.315 75 E C 0.265 176.691 176.600 -0.290 0.000 0.666 75 E CA 0.463 56.666 56.400 -0.328 0.000 1.587 75 E CB -0.062 29.300 29.700 -0.564 0.000 1.775 75 E HN 0.320 nan 8.360 nan 0.000 0.522 76 H N 0.843 119.910 119.070 -0.006 0.000 3.268 76 H HA 0.282 4.838 4.556 0.000 0.000 0.213 76 H C -0.565 174.764 175.328 0.002 0.000 1.858 76 H CA 0.097 56.145 56.048 0.000 0.000 1.386 76 H CB -1.071 28.691 29.762 -0.000 0.000 1.734 76 H HN -0.049 nan 8.280 nan 0.000 0.612 77 S N 1.696 117.428 115.700 0.054 0.000 2.434 77 S HA 0.189 4.659 4.470 0.000 0.000 0.318 77 S C 0.693 175.320 174.600 0.046 0.000 1.062 77 S CA -0.770 57.455 58.200 0.042 0.000 1.116 77 S CB 1.311 64.522 63.200 0.018 0.000 0.977 77 S HN 0.174 nan 8.310 nan 0.000 0.480 78 V N 5.826 125.768 119.914 0.046 0.000 2.540 78 V HA 0.163 4.283 4.120 0.000 0.000 0.297 78 V C 0.461 176.573 176.094 0.031 0.000 1.024 78 V CA 0.273 62.595 62.300 0.037 0.000 1.105 78 V CB -0.848 30.992 31.823 0.029 0.000 0.938 78 V HN 0.826 nan 8.190 nan 0.000 0.482 79 I N 2.759 123.347 120.570 0.030 0.000 3.264 79 I HA 0.773 4.943 4.170 0.000 0.000 0.315 79 I C -1.267 174.862 176.117 0.020 0.000 1.154 79 I CA -1.309 60.008 61.300 0.028 0.000 0.962 79 I CB 2.300 40.324 38.000 0.039 0.000 1.265 79 I HN 0.386 nan 8.210 nan 0.000 0.463 80 L N 2.756 123.991 121.223 0.019 0.000 2.334 80 L HA 0.606 4.946 4.340 0.000 0.000 0.276 80 L C -0.794 176.086 176.870 0.016 0.000 1.014 80 L CA -0.591 54.253 54.840 0.008 0.000 0.815 80 L CB 1.671 43.732 42.059 0.004 0.000 1.268 80 L HN 0.415 nan 8.230 nan 0.000 0.428 81 I N 3.822 124.389 120.570 -0.005 0.000 2.437 81 I HA 0.366 4.537 4.170 0.000 0.000 0.298 81 I C 0.870 176.999 176.117 0.020 0.000 0.984 81 I CA -0.092 61.212 61.300 0.006 0.000 1.214 81 I CB 1.561 39.508 38.000 -0.087 0.000 1.365 81 I HN 0.753 nan 8.210 nan 0.000 0.469 82 R N 3.091 123.643 120.500 0.087 0.000 2.191 82 R HA 0.272 4.612 4.340 0.000 0.000 0.196 82 R C 0.380 176.764 176.300 0.140 0.000 0.991 82 R CA 0.799 56.954 56.100 0.093 0.000 1.075 82 R CB 0.523 30.883 30.300 0.099 0.000 1.040 82 R HN 0.917 nan 8.270 nan 0.000 0.526 83 G N -0.343 108.606 108.800 0.248 0.000 2.830 83 G HA2 0.003 3.963 3.960 0.000 0.000 0.298 83 G HA3 0.003 3.963 3.960 0.000 0.000 0.298 83 G C -0.306 174.730 174.900 0.227 0.000 1.031 83 G CA -0.236 45.072 45.100 0.347 0.000 1.179 83 G HN 0.582 nan 8.290 nan 0.000 0.527 84 G N 1.988 110.896 108.800 0.180 0.000 2.562 84 G HA2 0.737 4.697 3.960 0.000 0.000 0.298 84 G HA3 0.737 4.697 3.960 0.000 0.000 0.298 84 G C 0.184 175.045 174.900 -0.064 0.000 1.499 84 G CA 0.046 45.243 45.100 0.162 0.000 1.036 84 G HN 1.337 nan 8.290 nan 0.000 0.543 85 R N 0.112 120.549 120.500 -0.104 0.000 2.740 85 R HA 0.291 4.631 4.340 0.000 0.000 0.263 85 R C -0.974 175.230 176.300 -0.159 0.000 0.997 85 R CA -0.025 55.969 56.100 -0.176 0.000 1.108 85 R CB 0.547 30.765 30.300 -0.136 0.000 0.969 85 R HN 0.117 nan 8.270 nan 0.000 0.431 86 V N 2.971 122.769 119.914 -0.193 0.000 2.483 86 V HA 0.143 4.263 4.120 0.000 0.000 0.297 86 V C 1.115 177.126 176.094 -0.138 0.000 1.027 86 V CA -0.784 61.413 62.300 -0.171 0.000 0.855 86 V CB 1.394 33.053 31.823 -0.273 0.000 0.995 86 V HN 0.963 nan 8.190 nan 0.000 0.424 87 K N 2.530 122.870 120.400 -0.100 0.000 2.002 87 K HA -0.155 4.165 4.320 0.000 0.000 0.209 87 K C 1.136 177.682 176.600 -0.090 0.000 1.048 87 K CA 2.015 58.252 56.287 -0.082 0.000 0.930 87 K CB 0.127 32.593 32.500 -0.057 0.000 0.714 87 K HN 0.748 nan 8.250 nan 0.000 0.438 88 D N 0.220 120.557 120.400 -0.105 0.000 2.392 88 D HA -0.047 4.593 4.640 0.000 0.000 0.228 88 D C -0.315 175.917 176.300 -0.114 0.000 1.003 88 D CA 0.607 54.546 54.000 -0.101 0.000 0.917 88 D CB 0.220 40.956 40.800 -0.106 0.000 0.890 88 D HN 0.075 nan 8.370 nan 0.000 0.532 89 L N 2.098 123.240 121.223 -0.134 0.000 2.401 89 L HA 0.301 4.641 4.340 0.000 0.000 0.263 89 L C -2.401 174.404 176.870 -0.108 0.000 1.004 89 L CA -1.765 53.001 54.840 -0.124 0.000 0.881 89 L CB 1.525 43.489 42.059 -0.159 0.000 1.219 89 L HN -0.232 nan 8.230 nan 0.000 0.441 90 P HA 0.231 nan 4.420 nan 0.000 0.271 90 P C 0.820 178.072 177.300 -0.080 0.000 1.216 90 P CA 0.622 63.674 63.100 -0.081 0.000 0.776 90 P CB 1.712 33.372 31.700 -0.066 0.000 0.881 91 G N 1.524 110.273 108.800 -0.084 0.000 2.284 91 G HA2 -0.222 3.738 3.960 0.000 0.000 0.247 91 G HA3 -0.222 3.738 3.960 0.000 0.000 0.247 91 G C -0.052 174.792 174.900 -0.094 0.000 1.012 91 G CA 0.097 45.152 45.100 -0.076 0.000 0.618 91 G HN 0.542 nan 8.290 nan 0.000 0.521 92 V N 1.116 120.963 119.914 -0.111 0.000 2.353 92 V HA 0.572 4.692 4.120 0.000 0.000 0.264 92 V C 1.036 176.989 176.094 -0.235 0.000 1.049 92 V CA 0.222 62.444 62.300 -0.130 0.000 0.896 92 V CB 0.999 32.762 31.823 -0.100 0.000 1.025 92 V HN 0.393 nan 8.190 nan 0.000 0.475 93 R N 2.465 122.727 120.500 -0.396 0.000 2.476 93 R HA 0.362 4.702 4.340 0.000 0.000 0.276 93 R C -0.714 175.209 176.300 -0.628 0.000 0.941 93 R CA 0.011 55.784 56.100 -0.546 0.000 1.088 93 R CB 0.497 30.398 30.300 -0.666 0.000 1.216 93 R HN 0.626 nan 8.270 nan 0.000 0.533 94 Y N -1.180 119.081 120.300 -0.065 0.000 2.602 94 Y HA 0.493 5.043 4.550 0.000 0.000 0.342 94 Y C -0.240 175.620 175.900 -0.068 0.000 1.029 94 Y CA -1.526 56.557 58.100 -0.027 0.000 1.080 94 Y CB 1.315 39.791 38.460 0.026 0.000 1.284 94 Y HN -0.109 nan 8.280 nan 0.000 0.485 95 H N -0.634 118.581 119.070 0.241 0.000 2.589 95 H HA 0.403 4.959 4.556 0.000 0.000 0.351 95 H C -0.789 174.604 175.328 0.110 0.000 1.074 95 H CA -1.033 55.114 56.048 0.164 0.000 1.203 95 H CB 1.479 31.318 29.762 0.129 0.000 1.558 95 H HN 0.677 nan 8.280 nan 0.000 0.522 96 T N 1.171 115.870 114.554 0.241 0.000 2.769 96 T HA 0.145 4.495 4.350 0.000 0.000 0.293 96 T C 0.389 175.136 174.700 0.079 0.000 0.931 96 T CA -0.861 61.314 62.100 0.124 0.000 1.139 96 T CB 0.095 69.014 68.868 0.085 0.000 0.881 96 T HN 0.178 nan 8.240 nan 0.000 0.532 97 V N 5.708 125.654 119.914 0.053 0.000 2.458 97 V HA 0.099 4.219 4.120 0.000 0.000 0.287 97 V C 1.267 177.371 176.094 0.016 0.000 1.009 97 V CA -0.149 62.161 62.300 0.017 0.000 1.091 97 V CB -0.588 31.240 31.823 0.010 0.000 0.960 97 V HN 0.791 nan 8.190 nan 0.000 0.476 98 R N 3.721 124.225 120.500 0.006 0.000 2.441 98 R HA 0.454 4.794 4.340 0.000 0.000 0.284 98 R C 1.365 177.682 176.300 0.028 0.000 1.070 98 R CA 0.504 56.624 56.100 0.034 0.000 1.047 98 R CB 0.878 31.227 30.300 0.082 0.000 1.016 98 R HN 1.052 nan 8.270 nan 0.000 0.477 99 G N 0.568 109.389 108.800 0.035 0.000 2.225 99 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 99 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 99 G C 0.125 175.036 174.900 0.017 0.000 0.988 99 G CA 0.159 45.275 45.100 0.027 0.000 0.625 99 G HN 0.852 nan 8.290 nan 0.000 0.527 100 A N -0.081 122.749 122.820 0.015 0.000 2.282 100 A HA 0.922 5.242 4.320 0.000 0.000 0.319 100 A C 1.273 178.866 177.584 0.014 0.000 1.121 100 A CA 0.317 52.360 52.037 0.011 0.000 0.836 100 A CB 0.741 19.745 19.000 0.007 0.000 1.146 100 A HN 1.470 nan 8.150 nan 0.000 0.494 101 L N -0.829 120.400 121.223 0.011 0.000 6.855 101 L HA -0.362 3.978 4.340 0.000 0.000 0.055 101 L C 0.973 177.852 176.870 0.015 0.000 1.527 101 L CA 1.117 55.965 54.840 0.012 0.000 1.709 101 L CB -0.718 41.349 42.059 0.014 0.000 2.675 101 L HN 0.850 nan 8.230 nan 0.000 1.057 102 D N -0.600 119.811 120.400 0.018 0.000 2.309 102 D HA -0.041 4.599 4.640 0.000 0.000 0.212 102 D C 0.695 177.007 176.300 0.020 0.000 0.968 102 D CA 0.966 54.977 54.000 0.018 0.000 0.882 102 D CB -0.430 40.384 40.800 0.023 0.000 0.918 102 D HN 0.382 nan 8.370 nan 0.000 0.503 103 C N 2.128 121.444 119.300 0.026 0.000 2.576 103 C HA 0.343 4.803 4.460 0.000 0.000 0.401 103 C C 1.589 176.598 174.990 0.031 0.000 1.314 103 C CA -0.597 58.442 59.018 0.035 0.000 1.855 103 C CB -1.040 26.726 27.740 0.043 0.000 2.537 103 C HN 0.375 nan 8.230 nan 0.000 0.578 104 S N 5.398 121.117 115.700 0.031 0.000 2.484 104 S HA 0.752 5.222 4.470 0.000 0.000 0.256 104 S C 0.278 174.901 174.600 0.039 0.000 1.223 104 S CA 0.158 58.374 58.200 0.026 0.000 1.002 104 S CB 0.398 63.608 63.200 0.016 0.000 1.043 104 S HN 1.359 nan 8.310 nan 0.000 0.517 105 G N -1.126 107.696 108.800 0.037 0.000 2.619 105 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 105 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 105 G C -1.147 173.778 174.900 0.043 0.000 1.334 105 G CA -0.884 44.248 45.100 0.053 0.000 0.934 105 G HN 0.795 nan 8.290 nan 0.000 0.476 106 V N 1.582 121.527 119.914 0.052 0.000 2.458 106 V HA 0.111 4.231 4.120 0.000 0.000 0.287 106 V C 0.366 176.457 176.094 -0.005 0.000 1.009 106 V CA -0.148 62.148 62.300 -0.005 0.000 1.091 106 V CB -0.214 31.555 31.823 -0.090 0.000 0.960 106 V HN 0.813 nan 8.190 nan 0.000 0.476 107 K N 2.949 123.341 120.400 -0.013 0.000 2.126 107 K HA 0.494 4.814 4.320 0.000 0.000 0.257 107 K C 0.161 176.750 176.600 -0.019 0.000 1.007 107 K CA -0.602 55.679 56.287 -0.010 0.000 0.928 107 K CB 0.160 32.654 32.500 -0.009 0.000 1.013 107 K HN 0.495 nan 8.250 nan 0.000 0.473 108 D N -1.932 118.461 120.400 -0.012 0.000 3.046 108 D HA -0.194 4.446 4.640 0.000 0.000 0.210 108 D C -0.581 175.708 176.300 -0.018 0.000 1.124 108 D CA 1.238 55.229 54.000 -0.014 0.000 0.986 108 D CB -0.606 40.183 40.800 -0.019 0.000 1.118 108 D HN 0.592 nan 8.370 nan 0.000 0.416 109 R N 0.626 121.115 120.500 -0.018 0.000 2.543 109 R HA 0.316 4.656 4.340 0.000 0.000 0.277 109 R C 1.050 177.354 176.300 0.005 0.000 1.074 109 R CA 0.376 56.465 56.100 -0.018 0.000 1.076 109 R CB 0.594 30.888 30.300 -0.010 0.000 0.993 109 R HN -0.141 nan 8.270 nan 0.000 0.459 110 K N 2.186 122.592 120.400 0.009 0.000 2.642 110 K HA 0.126 4.446 4.320 0.000 0.000 0.214 110 K C -0.132 176.484 176.600 0.028 0.000 1.451 110 K CA 0.285 56.582 56.287 0.016 0.000 0.917 110 K CB -0.198 32.307 32.500 0.008 0.000 1.779 110 K HN 0.569 nan 8.250 nan 0.000 0.447 111 Q N 0.880 120.697 119.800 0.027 0.000 2.332 111 Q HA 0.388 4.728 4.340 0.000 0.000 0.263 111 Q C -0.422 175.619 176.000 0.069 0.000 0.979 111 Q CA 0.365 56.191 55.803 0.038 0.000 0.885 111 Q CB 0.718 29.475 28.738 0.031 0.000 1.218 111 Q HN 0.406 nan 8.270 nan 0.000 0.405 112 A N 2.462 125.324 122.820 0.070 0.000 2.360 112 A HA -0.261 4.059 4.320 0.000 0.000 0.289 112 A C 0.657 178.321 177.584 0.134 0.000 1.437 112 A CA 0.982 53.077 52.037 0.096 0.000 0.734 112 A CB -1.019 18.067 19.000 0.143 0.000 1.145 112 A HN 0.965 nan 8.150 nan 0.000 0.374 113 R N 0.203 120.752 120.500 0.083 0.000 2.100 113 R HA -0.001 4.339 4.340 0.000 0.000 0.220 113 R C 2.478 178.813 176.300 0.058 0.000 1.091 113 R CA 1.253 57.404 56.100 0.084 0.000 0.986 113 R CB -0.187 30.143 30.300 0.050 0.000 0.888 113 R HN 0.698 nan 8.270 nan 0.000 0.444 114 S N 1.197 116.908 115.700 0.018 0.000 2.380 114 S HA -0.175 4.295 4.470 0.000 0.000 0.229 114 S C 0.512 175.077 174.600 -0.059 0.000 1.050 114 S CA 1.443 59.632 58.200 -0.017 0.000 1.100 114 S CB -0.211 62.971 63.200 -0.030 0.000 0.984 114 S HN 0.304 nan 8.310 nan 0.000 0.434 115 K N 0.311 120.633 120.400 -0.131 0.000 2.355 115 K HA 0.151 4.471 4.320 0.000 0.000 0.270 115 K C -0.240 176.184 176.600 -0.294 0.000 1.003 115 K CA 0.047 56.103 56.287 -0.385 0.000 0.957 115 K CB 0.015 32.110 32.500 -0.674 0.000 0.939 115 K HN 0.427 nan 8.250 nan 0.000 0.482 116 Y N -1.116 119.164 120.300 -0.034 0.000 4.841 116 Y HA -0.239 4.311 4.550 0.000 0.000 0.242 116 Y C 0.829 176.717 175.900 -0.019 0.000 1.002 116 Y CA 0.406 58.487 58.100 -0.032 0.000 2.011 116 Y CB -2.355 36.088 38.460 -0.029 0.000 1.554 116 Y HN 1.076 nan 8.280 nan 0.000 0.618 117 G N 0.628 109.461 108.800 0.055 0.000 2.344 117 G HA2 0.010 3.970 3.960 0.000 0.000 0.204 117 G HA3 0.010 3.970 3.960 0.000 0.000 0.204 117 G C -0.633 174.301 174.900 0.057 0.000 0.347 117 G CA 0.294 45.418 45.100 0.040 0.000 1.000 117 G HN 0.890 nan 8.290 nan 0.000 0.408 118 V N 4.159 124.102 119.914 0.049 0.000 2.577 118 V HA 0.301 4.421 4.120 0.000 0.000 0.294 118 V C 0.322 176.433 176.094 0.028 0.000 1.052 118 V CA -1.489 60.837 62.300 0.042 0.000 0.891 118 V CB 1.729 33.584 31.823 0.055 0.000 1.017 118 V HN 0.763 nan 8.190 nan 0.000 0.436 119 K N 2.438 122.850 120.400 0.020 0.000 2.286 119 K HA 0.219 4.539 4.320 0.000 0.000 0.256 119 K C 0.507 177.116 176.600 0.014 0.000 0.999 119 K CA -0.511 55.785 56.287 0.014 0.000 0.908 119 K CB 1.034 33.540 32.500 0.010 0.000 0.981 119 K HN 0.742 nan 8.250 nan 0.000 0.500 120 R N 2.467 122.974 120.500 0.011 0.000 2.585 120 R HA -0.040 4.300 4.340 0.000 0.000 0.275 120 R C -1.161 175.144 176.300 0.009 0.000 1.018 120 R CA -0.723 55.383 56.100 0.010 0.000 1.072 120 R CB 0.254 30.559 30.300 0.008 0.000 0.953 120 R HN 0.390 nan 8.270 nan 0.000 0.419 121 P HA -0.199 nan 4.420 nan 0.000 0.211 121 P C -0.376 176.927 177.300 0.005 0.000 1.179 121 P CA 1.957 65.061 63.100 0.007 0.000 0.910 121 P CB 0.183 31.887 31.700 0.006 0.000 0.785 122 K N -2.979 117.424 120.400 0.005 0.000 3.061 122 K HA 0.571 4.891 4.320 0.000 0.000 0.274 122 K C 0.051 176.653 176.600 0.003 0.000 2.613 122 K CA 0.026 56.315 56.287 0.004 0.000 1.510 122 K CB -0.060 32.441 32.500 0.003 0.000 2.856 122 K HN 0.220 nan 8.250 nan 0.000 0.406 123 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 52.039 52.037 0.003 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