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 3fin_1_L DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGKATPAP PVGPALGQHG ANIMEFVKAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLIRKA AGLEKGAHKP GREKVGRITW DATA SEQUENCE EQVLEIAKQK MPDLNTTDLE AAARMIAGSA RSMGVEVV 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.006 0.000 0.988 2 K CA 0.000 56.290 56.287 0.006 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 K N 1.574 121.979 120.400 0.009 0.000 2.536 3 K HA 0.100 4.420 4.320 -0.000 0.000 0.335 3 K C -0.939 175.668 176.600 0.012 0.000 1.390 3 K CA -0.306 55.987 56.287 0.009 0.000 1.083 3 K CB 0.733 33.234 32.500 0.001 0.000 1.416 3 K HN 0.319 nan 8.250 nan 0.000 0.509 4 V N 2.171 122.097 119.914 0.021 0.000 2.299 4 V HA 0.274 4.394 4.120 -0.000 0.000 0.255 4 V C 0.786 176.890 176.094 0.016 0.000 1.100 4 V CA -0.951 61.364 62.300 0.024 0.000 0.938 4 V CB 0.276 32.122 31.823 0.039 0.000 1.139 4 V HN 0.263 nan 8.190 nan 0.000 0.490 5 V N 2.971 122.889 119.914 0.006 0.000 2.953 5 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 5 V C 0.753 176.837 176.094 -0.016 0.000 1.138 5 V CA 0.920 63.217 62.300 -0.005 0.000 1.266 5 V CB 0.277 32.108 31.823 0.012 0.000 0.923 5 V HN 1.473 nan 8.190 nan 0.000 0.505 6 A N 3.159 125.945 122.820 -0.058 0.000 2.573 6 A HA 0.531 4.851 4.320 -0.000 0.000 0.312 6 A C -0.782 176.687 177.584 -0.193 0.000 1.041 6 A CA -0.222 51.755 52.037 -0.100 0.000 0.880 6 A CB 0.520 19.455 19.000 -0.107 0.000 1.249 6 A HN 1.931 nan 8.150 nan 0.000 0.385 7 V N 0.885 120.665 119.914 -0.224 0.000 2.617 7 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 7 V C 0.394 176.306 176.094 -0.303 0.000 1.040 7 V CA -0.140 61.931 62.300 -0.382 0.000 1.149 7 V CB 0.645 31.994 31.823 -0.789 0.000 0.914 7 V HN 1.014 nan 8.190 nan 0.000 0.487 8 V N 6.073 125.842 119.914 -0.243 0.000 2.385 8 V HA 0.309 4.429 4.120 -0.000 0.000 0.269 8 V C 0.594 176.626 176.094 -0.103 0.000 1.043 8 V CA -0.562 61.650 62.300 -0.146 0.000 0.906 8 V CB 0.706 32.496 31.823 -0.056 0.000 0.995 8 V HN 0.965 nan 8.190 nan 0.000 0.467 9 K N 7.045 127.418 120.400 -0.046 0.000 2.284 9 K HA 0.618 4.938 4.320 -0.000 0.000 0.287 9 K C -0.648 175.942 176.600 -0.017 0.000 1.081 9 K CA -0.215 56.049 56.287 -0.038 0.000 0.910 9 K CB 0.693 33.179 32.500 -0.024 0.000 1.088 9 K HN 0.660 nan 8.250 nan 0.000 0.478 10 L N -0.079 121.123 121.223 -0.035 0.000 2.354 10 L HA 0.518 4.858 4.340 -0.000 0.000 0.264 10 L C -0.880 175.924 176.870 -0.109 0.000 1.008 10 L CA -1.322 53.490 54.840 -0.046 0.000 0.819 10 L CB 1.661 43.720 42.059 0.001 0.000 1.339 10 L HN 0.428 nan 8.230 nan 0.000 0.420 11 Q N 3.135 122.859 119.800 -0.127 0.000 2.322 11 Q HA 0.827 5.167 4.340 -0.000 0.000 0.265 11 Q C -1.284 174.604 176.000 -0.186 0.000 0.985 11 Q CA -0.532 55.166 55.803 -0.175 0.000 0.849 11 Q CB 2.730 31.346 28.738 -0.204 0.000 1.274 11 Q HN 0.563 nan 8.270 nan 0.000 0.449 12 L N 1.900 122.984 121.223 -0.231 0.000 2.600 12 L HA 0.507 4.847 4.340 -0.000 0.000 0.257 12 L C -2.359 174.394 176.870 -0.195 0.000 1.048 12 L CA -2.329 52.374 54.840 -0.227 0.000 0.869 12 L CB 2.298 44.145 42.059 -0.353 0.000 1.482 12 L HN 0.471 nan 8.230 nan 0.000 0.408 13 P HA 0.056 nan 4.420 nan 0.000 0.238 13 P C -0.162 177.087 177.300 -0.086 0.000 1.729 13 P CA 0.012 63.062 63.100 -0.083 0.000 1.055 13 P CB 0.020 31.696 31.700 -0.040 0.000 1.980 14 A N 1.711 124.465 122.820 -0.109 0.000 2.598 14 A HA 0.312 4.632 4.320 -0.000 0.000 0.239 14 A C 1.608 179.173 177.584 -0.032 0.000 1.032 14 A CA 1.073 53.059 52.037 -0.085 0.000 0.760 14 A CB -0.984 17.969 19.000 -0.078 0.000 0.946 14 A HN 0.661 nan 8.150 nan 0.000 0.512 15 G N 2.101 110.896 108.800 -0.007 0.000 2.339 15 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.209 15 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.209 15 G C 0.660 175.576 174.900 0.026 0.000 1.015 15 G CA 0.651 45.759 45.100 0.012 0.000 0.635 15 G HN 0.841 nan 8.290 nan 0.000 0.499 16 K N 0.172 120.584 120.400 0.021 0.000 2.958 16 K HA 0.863 5.183 4.320 -0.000 0.000 0.304 16 K C 0.530 177.180 176.600 0.082 0.000 0.995 16 K CA 0.673 56.984 56.287 0.040 0.000 1.492 16 K CB 0.196 32.711 32.500 0.026 0.000 1.842 16 K HN 1.679 nan 8.250 nan 0.000 0.725 17 A N -0.134 122.754 122.820 0.113 0.000 1.091 17 A HA 0.334 4.654 4.320 -0.000 0.000 0.196 17 A C -0.478 177.231 177.584 0.210 0.000 1.541 17 A CA -0.132 52.050 52.037 0.242 0.000 1.339 17 A CB -1.583 17.576 19.000 0.265 0.000 0.364 17 A HN 0.945 nan 8.150 nan 0.000 0.642 18 T N -1.386 113.299 114.554 0.218 0.000 5.258 18 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 18 T C -2.237 172.527 174.700 0.106 0.000 2.216 18 T CA 0.095 62.288 62.100 0.155 0.000 3.748 18 T CB -2.183 66.742 68.868 0.096 0.000 0.201 18 T HN 1.330 nan 8.240 nan 0.000 0.484 19 P HA 0.374 nan 4.420 nan 0.000 0.256 19 P C 1.620 178.953 177.300 0.054 0.000 1.189 19 P CA 0.823 63.956 63.100 0.054 0.000 0.808 19 P CB 0.589 32.305 31.700 0.027 0.000 0.793 20 A N 8.323 131.169 122.820 0.043 0.000 1.879 20 A HA -0.237 4.083 4.320 -0.000 0.000 0.234 20 A C -0.165 177.441 177.584 0.037 0.000 1.742 20 A CA 2.593 54.653 52.037 0.037 0.000 0.775 20 A CB -2.633 16.383 19.000 0.027 0.000 0.849 20 A HN 0.457 nan 8.150 nan 0.000 0.487 21 P HA -0.100 nan 4.420 nan 0.000 0.214 21 P C -1.284 176.035 177.300 0.032 0.000 1.162 21 P CA 2.457 65.572 63.100 0.025 0.000 0.879 21 P CB -1.142 30.567 31.700 0.015 0.000 0.786 22 P HA 0.017 nan 4.420 nan 0.000 0.229 22 P C 1.470 178.819 177.300 0.083 0.000 1.160 22 P CA 0.878 64.001 63.100 0.038 0.000 0.777 22 P CB 0.045 31.748 31.700 0.006 0.000 0.814 23 V N -1.296 118.682 119.914 0.107 0.000 3.562 23 V HA 0.198 4.318 4.120 -0.000 0.000 0.270 23 V C 2.421 178.586 176.094 0.118 0.000 1.418 23 V CA 1.023 63.422 62.300 0.164 0.000 1.033 23 V CB -0.023 31.965 31.823 0.276 0.000 0.820 23 V HN 0.086 nan 8.190 nan 0.000 0.441 24 G N 1.592 110.442 108.800 0.082 0.000 2.605 24 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.215 24 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.215 24 G C -0.556 174.376 174.900 0.053 0.000 1.279 24 G CA 1.122 46.256 45.100 0.057 0.000 0.831 24 G HN 0.429 nan 8.290 nan 0.000 0.560 25 P HA 0.006 nan 4.420 nan 0.000 0.208 25 P C 2.316 179.658 177.300 0.070 0.000 1.200 25 P CA 2.112 65.239 63.100 0.045 0.000 0.924 25 P CB -0.346 31.373 31.700 0.031 0.000 0.774 26 A N -0.194 122.672 122.820 0.076 0.000 1.906 26 A HA -0.309 4.011 4.320 -0.000 0.000 0.236 26 A C 2.242 179.928 177.584 0.171 0.000 1.793 26 A CA 2.647 54.755 52.037 0.118 0.000 0.813 26 A CB -1.892 17.170 19.000 0.103 0.000 0.841 26 A HN 0.088 nan 8.150 nan 0.000 0.491 27 L N -1.369 119.945 121.223 0.153 0.000 1.933 27 L HA -0.190 4.149 4.340 -0.000 0.000 0.220 27 L C 2.988 179.921 176.870 0.105 0.000 1.078 27 L CA 1.663 56.597 54.840 0.158 0.000 0.773 27 L CB -1.431 40.752 42.059 0.206 0.000 0.890 27 L HN 0.639 nan 8.230 nan 0.000 0.434 28 G N -1.135 107.707 108.800 0.071 0.000 2.624 28 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.221 28 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.221 28 G C 1.571 176.488 174.900 0.027 0.000 1.169 28 G CA 1.081 46.196 45.100 0.024 0.000 0.771 28 G HN 0.341 nan 8.290 nan 0.000 0.598 29 Q N -0.930 118.904 119.800 0.057 0.000 2.259 29 Q HA -0.002 4.338 4.340 -0.000 0.000 0.201 29 Q C 2.269 178.335 176.000 0.110 0.000 0.938 29 Q CA 1.073 56.913 55.803 0.061 0.000 0.872 29 Q CB -0.288 28.481 28.738 0.052 0.000 0.971 29 Q HN 0.683 nan 8.270 nan 0.000 0.494 30 H N -0.464 118.615 119.070 0.015 0.000 2.423 30 H HA 0.057 4.613 4.556 -0.000 0.000 0.297 30 H C 0.287 175.625 175.328 0.018 0.000 1.075 30 H CA 1.757 57.814 56.048 0.015 0.000 1.342 30 H CB 0.157 29.929 29.762 0.017 0.000 1.395 30 H HN 0.296 nan 8.280 nan 0.000 0.530 31 G N -1.653 107.108 108.800 -0.065 0.000 3.231 31 G HA2 0.480 4.440 3.960 -0.000 0.000 0.232 31 G HA3 0.480 4.440 3.960 -0.000 0.000 0.232 31 G C -0.396 174.471 174.900 -0.055 0.000 2.928 31 G CA -0.085 44.940 45.100 -0.126 0.000 0.879 31 G HN 0.740 nan 8.290 nan 0.000 0.424 32 A N 0.192 123.014 122.820 0.003 0.000 3.287 32 A HA 0.846 5.166 4.320 -0.000 0.000 0.299 32 A C -1.758 175.804 177.584 -0.037 0.000 1.086 32 A CA -0.700 51.373 52.037 0.059 0.000 0.586 32 A CB 0.718 19.912 19.000 0.324 0.000 1.539 32 A HN 0.542 nan 8.150 nan 0.000 0.694 33 N N 0.058 118.728 118.700 -0.051 0.000 2.519 33 N HA 0.463 5.203 4.740 -0.000 0.000 0.291 33 N C 0.820 176.308 175.510 -0.036 0.000 1.107 33 N CA -0.381 52.597 53.050 -0.119 0.000 0.904 33 N CB 1.307 39.611 38.487 -0.304 0.000 1.500 33 N HN 0.641 nan 8.380 nan 0.000 0.510 34 I N 0.975 121.548 120.570 0.006 0.000 3.257 34 I HA -0.377 3.793 4.170 -0.000 0.000 0.163 34 I C 2.362 178.479 176.117 -0.000 0.000 0.844 34 I CA 1.277 62.600 61.300 0.038 0.000 1.171 34 I CB -0.229 37.788 38.000 0.028 0.000 0.913 34 I HN 0.490 nan 8.210 nan 0.000 0.352 35 M N 0.091 119.680 119.600 -0.018 0.000 2.202 35 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 35 M C 2.188 178.439 176.300 -0.082 0.000 1.063 35 M CA 1.731 57.015 55.300 -0.027 0.000 1.097 35 M CB -1.196 31.392 32.600 -0.020 0.000 1.382 35 M HN 0.381 nan 8.290 nan 0.000 0.413 36 E N -0.931 119.177 120.200 -0.153 0.000 2.028 36 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 36 E C 2.071 178.546 176.600 -0.208 0.000 0.984 36 E CA 0.920 57.188 56.400 -0.220 0.000 0.800 36 E CB -0.259 29.213 29.700 -0.381 0.000 0.758 36 E HN 0.506 nan 8.360 nan 0.000 0.448 37 F N 0.477 120.196 119.950 -0.384 0.000 2.161 37 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 37 F C 2.392 177.601 175.800 -0.985 0.000 1.089 37 F CA 0.360 58.016 58.000 -0.573 0.000 1.282 37 F CB 0.141 38.796 39.000 -0.574 0.000 1.010 37 F HN -0.017 nan 8.300 nan 0.000 0.485 38 V N 0.533 120.128 119.914 -0.533 0.000 2.252 38 V HA -0.390 3.730 4.120 -0.000 0.000 0.249 38 V C 2.187 178.294 176.094 0.022 0.000 1.056 38 V CA 2.073 64.239 62.300 -0.225 0.000 1.022 38 V CB -0.460 31.393 31.823 0.051 0.000 0.641 38 V HN 0.286 nan 8.190 nan 0.000 0.445 39 K N -0.442 119.963 120.400 0.008 0.000 2.148 39 K HA -0.079 4.240 4.320 -0.000 0.000 0.204 39 K C 2.242 178.905 176.600 0.105 0.000 1.050 39 K CA 1.238 57.566 56.287 0.068 0.000 0.942 39 K CB -0.359 32.166 32.500 0.042 0.000 0.724 39 K HN 0.504 nan 8.250 nan 0.000 0.446 40 A N 1.553 124.430 122.820 0.096 0.000 1.883 40 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 40 A C 1.942 179.656 177.584 0.217 0.000 1.186 40 A CA 1.188 53.331 52.037 0.176 0.000 0.624 40 A CB -0.889 18.276 19.000 0.276 0.000 0.822 40 A HN 0.219 nan 8.150 nan 0.000 0.444 41 F N 0.373 120.397 119.950 0.123 0.000 2.024 41 F HA -0.375 4.152 4.527 -0.000 0.000 0.296 41 F C 2.623 178.456 175.800 0.054 0.000 1.137 41 F CA 1.258 59.296 58.000 0.065 0.000 1.200 41 F CB -0.523 38.508 39.000 0.053 0.000 0.954 41 F HN 0.291 nan 8.300 nan 0.000 0.497 42 N N 0.714 119.580 118.700 0.276 0.000 2.064 42 N HA -0.301 4.438 4.740 -0.000 0.000 0.200 42 N C 1.846 177.430 175.510 0.124 0.000 1.028 42 N CA 1.701 54.846 53.050 0.157 0.000 0.880 42 N CB -1.086 37.474 38.487 0.122 0.000 1.062 42 N HN 0.339 nan 8.380 nan 0.000 0.454 43 A N 0.939 123.834 122.820 0.124 0.000 1.923 43 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 43 A C 2.368 180.004 177.584 0.087 0.000 1.258 43 A CA 3.133 55.228 52.037 0.097 0.000 0.670 43 A CB -1.046 18.016 19.000 0.104 0.000 0.834 43 A HN 0.493 nan 8.150 nan 0.000 0.470 44 A N -1.387 121.498 122.820 0.109 0.000 1.864 44 A HA 0.103 4.423 4.320 -0.000 0.000 0.213 44 A C 2.339 179.956 177.584 0.056 0.000 1.266 44 A CA 2.307 54.391 52.037 0.079 0.000 0.612 44 A CB -1.496 17.557 19.000 0.088 0.000 0.940 44 A HN 0.976 nan 8.150 nan 0.000 0.463 45 T N -0.691 113.897 114.554 0.056 0.000 2.836 45 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 45 T C 1.743 176.458 174.700 0.025 0.000 1.080 45 T CA 1.905 64.015 62.100 0.018 0.000 1.128 45 T CB -0.949 67.914 68.868 -0.008 0.000 0.839 45 T HN 0.893 nan 8.240 nan 0.000 0.507 46 A N 2.313 125.158 122.820 0.042 0.000 2.023 46 A HA -0.255 4.065 4.320 -0.000 0.000 0.223 46 A C 2.169 179.767 177.584 0.022 0.000 1.180 46 A CA 2.086 54.144 52.037 0.035 0.000 0.659 46 A CB -0.644 18.380 19.000 0.039 0.000 0.817 46 A HN 0.641 nan 8.150 nan 0.000 0.466 47 N N -1.377 117.333 118.700 0.018 0.000 2.299 47 N HA 0.293 5.033 4.740 -0.000 0.000 0.246 47 N C -0.856 174.657 175.510 0.005 0.000 1.254 47 N CA -0.018 53.039 53.050 0.011 0.000 0.879 47 N CB 0.314 38.808 38.487 0.011 0.000 1.214 47 N HN 0.461 nan 8.380 nan 0.000 0.510 48 M N 0.012 119.613 119.600 0.001 0.000 2.164 48 M HA 0.341 4.821 4.480 -0.000 0.000 0.260 48 M C -0.740 175.551 176.300 -0.015 0.000 0.974 48 M CA -0.551 54.745 55.300 -0.008 0.000 1.020 48 M CB 2.317 34.909 32.600 -0.014 0.000 1.903 48 M HN 0.042 nan 8.290 nan 0.000 0.469 49 G N 1.780 110.573 108.800 -0.012 0.000 3.876 49 G HA2 0.327 4.287 3.960 -0.000 0.000 0.249 49 G HA3 0.327 4.287 3.960 -0.000 0.000 0.249 49 G C -0.852 174.045 174.900 -0.006 0.000 3.894 49 G CA -0.366 44.725 45.100 -0.015 0.000 0.527 49 G HN 0.721 nan 8.290 nan 0.000 0.244 50 D N -0.067 120.331 120.400 -0.003 0.000 3.220 50 D HA 0.046 4.686 4.640 -0.000 0.000 0.445 50 D C 1.153 177.461 176.300 0.014 0.000 0.966 50 D CA 0.619 54.622 54.000 0.005 0.000 0.984 50 D CB 0.261 41.064 40.800 0.006 0.000 1.740 50 D HN 0.706 nan 8.370 nan 0.000 0.291 51 A N 0.667 123.496 122.820 0.016 0.000 2.674 51 A HA 0.497 4.816 4.320 -0.000 0.000 0.274 51 A C 0.511 178.121 177.584 0.044 0.000 1.065 51 A CA -0.008 52.050 52.037 0.035 0.000 0.978 51 A CB 0.371 19.387 19.000 0.026 0.000 1.242 51 A HN 0.161 nan 8.150 nan 0.000 0.583 52 I N -1.748 118.830 120.570 0.013 0.000 8.970 52 I HA -0.208 3.962 4.170 -0.000 0.000 0.126 52 I C -0.779 175.301 176.117 -0.061 0.000 1.865 52 I CA -0.056 61.228 61.300 -0.027 0.000 2.038 52 I CB -0.611 37.375 38.000 -0.024 0.000 3.930 52 I HN -0.011 nan 8.210 nan 0.000 0.169 53 V N 6.466 126.316 119.914 -0.107 0.000 2.588 53 V HA 0.708 4.828 4.120 -0.000 0.000 0.304 53 V C -2.188 173.806 176.094 -0.166 0.000 1.042 53 V CA -1.036 61.192 62.300 -0.121 0.000 0.877 53 V CB 2.548 34.298 31.823 -0.120 0.000 0.996 53 V HN 0.623 nan 8.190 nan 0.000 0.425 54 P HA 0.682 nan 4.420 nan 0.000 0.306 54 P C -1.671 175.567 177.300 -0.103 0.000 1.399 54 P CA -0.690 62.330 63.100 -0.133 0.000 0.992 54 P CB 2.681 34.318 31.700 -0.105 0.000 1.148 55 V N 2.003 121.853 119.914 -0.107 0.000 2.932 55 V HA 0.336 4.455 4.120 -0.000 0.000 0.307 55 V C -0.317 175.760 176.094 -0.028 0.000 1.147 55 V CA -0.622 61.651 62.300 -0.046 0.000 0.951 55 V CB 2.590 34.400 31.823 -0.022 0.000 1.031 55 V HN 0.558 nan 8.190 nan 0.000 0.426 56 E N 4.060 124.272 120.200 0.019 0.000 2.166 56 E HA 0.648 4.998 4.350 -0.000 0.000 0.275 56 E C -1.300 175.267 176.600 -0.056 0.000 0.941 56 E CA -0.548 55.839 56.400 -0.021 0.000 0.784 56 E CB 1.637 31.360 29.700 0.039 0.000 1.115 56 E HN 0.700 nan 8.360 nan 0.000 0.399 57 I N 1.030 121.429 120.570 -0.285 0.000 2.498 57 I HA 0.635 4.805 4.170 -0.000 0.000 0.290 57 I C -0.394 175.490 176.117 -0.387 0.000 1.032 57 I CA -0.566 60.345 61.300 -0.649 0.000 1.073 57 I CB 2.127 39.110 38.000 -1.695 0.000 1.251 57 I HN 0.380 nan 8.210 nan 0.000 0.426 58 T N 4.840 119.451 114.554 0.096 0.000 2.731 58 T HA 0.598 4.948 4.350 -0.000 0.000 0.300 58 T C -1.386 173.638 174.700 0.540 0.000 1.283 58 T CA -0.647 61.627 62.100 0.290 0.000 1.005 58 T CB 1.803 70.514 68.868 -0.261 0.000 1.420 58 T HN 0.570 nan 8.240 nan 0.000 0.503 59 I N 2.957 123.729 120.570 0.337 0.000 2.347 59 I HA 0.491 4.661 4.170 -0.000 0.000 0.283 59 I C -1.055 175.264 176.117 0.337 0.000 1.058 59 I CA -0.526 60.949 61.300 0.293 0.000 1.202 59 I CB 0.510 38.594 38.000 0.140 0.000 1.386 59 I HN 0.559 nan 8.210 nan 0.000 0.475 60 Y N 3.887 124.300 120.300 0.189 0.000 2.965 60 Y HA 0.716 5.266 4.550 -0.000 0.000 0.310 60 Y C 0.652 176.646 175.900 0.157 0.000 1.480 60 Y CA -0.545 57.667 58.100 0.187 0.000 1.094 60 Y CB 1.246 39.912 38.460 0.343 0.000 1.377 60 Y HN 0.511 nan 8.280 nan 0.000 0.514 61 A N 0.767 123.667 122.820 0.133 0.000 2.325 61 A HA 0.137 4.457 4.320 -0.000 0.000 0.283 61 A C 0.175 177.842 177.584 0.138 0.000 1.211 61 A CA 1.086 53.168 52.037 0.076 0.000 0.850 61 A CB -0.877 18.165 19.000 0.069 0.000 1.122 61 A HN 0.945 nan 8.150 nan 0.000 0.515 62 D N -2.229 118.211 120.400 0.068 0.000 3.006 62 D HA -0.196 4.444 4.640 -0.000 0.000 0.208 62 D C 0.144 176.460 176.300 0.028 0.000 1.116 62 D CA 1.654 55.678 54.000 0.039 0.000 0.998 62 D CB -1.340 39.486 40.800 0.043 0.000 1.124 62 D HN 0.736 nan 8.370 nan 0.000 0.413 63 R N -0.485 120.039 120.500 0.041 0.000 2.788 63 R HA -0.107 4.233 4.340 -0.000 0.000 0.258 63 R C -0.388 175.918 176.300 0.009 0.000 0.895 63 R CA 1.226 57.343 56.100 0.028 0.000 0.702 63 R CB -1.751 28.552 30.300 0.005 0.000 1.661 63 R HN 0.559 nan 8.270 nan 0.000 0.520 64 S N -0.124 115.605 115.700 0.049 0.000 2.655 64 S HA 0.647 5.117 4.470 -0.000 0.000 0.273 64 S C -1.225 173.437 174.600 0.103 0.000 1.177 64 S CA -1.105 57.060 58.200 -0.058 0.000 0.918 64 S CB 0.895 63.981 63.200 -0.191 0.000 1.217 64 S HN 0.515 nan 8.310 nan 0.000 0.492 65 F N 0.091 120.147 119.950 0.176 0.000 2.539 65 F HA 0.917 5.443 4.527 -0.000 0.000 0.328 65 F C 0.464 176.594 175.800 0.551 0.000 1.148 65 F CA 0.020 58.204 58.000 0.307 0.000 0.940 65 F CB 1.369 40.360 39.000 -0.016 0.000 1.194 65 F HN 1.183 nan 8.300 nan 0.000 0.438 66 T N 0.240 115.273 114.554 0.797 0.000 3.556 66 T HA 0.060 4.410 4.350 -0.000 0.000 0.102 66 T C 0.131 174.968 174.700 0.227 0.000 0.355 66 T CA 0.334 62.607 62.100 0.289 0.000 0.671 66 T CB -0.772 68.234 68.868 0.229 0.000 0.515 66 T HN 1.390 nan 8.240 nan 0.000 0.195 67 F N 0.566 120.531 119.950 0.025 0.000 2.480 67 F HA 0.093 4.620 4.527 -0.000 0.000 0.771 67 F C -1.616 174.162 175.800 -0.036 0.000 0.534 67 F CA 0.936 58.924 58.000 -0.020 0.000 0.876 67 F CB -0.738 38.209 39.000 -0.088 0.000 1.729 67 F HN 0.851 nan 8.300 nan 0.000 0.282 68 V N 1.091 121.072 119.914 0.113 0.000 2.711 68 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 68 V C -0.428 175.680 176.094 0.023 0.000 1.097 68 V CA -0.184 62.099 62.300 -0.029 0.000 0.906 68 V CB 1.321 33.080 31.823 -0.108 0.000 1.015 68 V HN 0.746 nan 8.190 nan 0.000 0.427 69 T N 1.254 115.806 114.554 -0.002 0.000 2.799 69 T HA 0.761 5.111 4.350 -0.000 0.000 0.286 69 T C -0.628 174.062 174.700 -0.018 0.000 0.973 69 T CA -0.671 61.425 62.100 -0.006 0.000 1.035 69 T CB 1.166 70.032 68.868 -0.002 0.000 0.932 69 T HN 0.685 nan 8.240 nan 0.000 0.469 70 K N 2.600 122.986 120.400 -0.023 0.000 2.615 70 K HA 0.383 4.703 4.320 -0.000 0.000 0.249 70 K C -0.463 176.122 176.600 -0.024 0.000 0.977 70 K CA -0.826 55.448 56.287 -0.021 0.000 0.833 70 K CB 1.815 34.305 32.500 -0.016 0.000 1.208 70 K HN 1.030 nan 8.250 nan 0.000 0.443 71 T N 1.088 115.631 114.554 -0.019 0.000 1.910 71 T HA -0.121 4.229 4.350 -0.000 0.000 0.425 71 T C -1.996 172.692 174.700 -0.019 0.000 1.011 71 T CA -0.781 61.310 62.100 -0.015 0.000 2.212 71 T CB -0.786 68.078 68.868 -0.007 0.000 1.335 71 T HN 0.392 nan 8.240 nan 0.000 0.394 72 P HA 0.188 nan 4.420 nan 0.000 0.257 72 P C -2.098 175.202 177.300 -0.001 0.000 1.269 72 P CA -1.059 62.026 63.100 -0.024 0.000 1.122 72 P CB -0.801 30.891 31.700 -0.013 0.000 1.285 73 P HA -0.296 nan 4.420 nan 0.000 0.265 73 P C 1.147 178.480 177.300 0.054 0.000 1.111 73 P CA 1.265 64.369 63.100 0.006 0.000 0.748 73 P CB 0.240 31.922 31.700 -0.029 0.000 0.697 74 A N 4.508 127.352 122.820 0.041 0.000 2.947 74 A HA -0.347 3.973 4.320 -0.000 0.000 0.212 74 A C 2.350 179.972 177.584 0.064 0.000 0.963 74 A CA 2.885 54.947 52.037 0.042 0.000 1.102 74 A CB -1.870 17.146 19.000 0.027 0.000 0.676 74 A HN 0.581 nan 8.150 nan 0.000 0.518 75 S N -1.629 114.107 115.700 0.061 0.000 2.429 75 S HA -0.324 4.146 4.470 -0.000 0.000 0.251 75 S C 1.764 176.395 174.600 0.052 0.000 1.104 75 S CA 2.431 60.658 58.200 0.046 0.000 1.130 75 S CB -0.852 62.380 63.200 0.053 0.000 1.000 75 S HN 0.549 nan 8.310 nan 0.000 0.449 76 Y N 1.083 121.373 120.300 -0.015 0.000 2.089 76 Y HA -0.024 4.526 4.550 -0.000 0.000 0.282 76 Y C 2.367 178.257 175.900 -0.016 0.000 1.139 76 Y CA 1.218 59.309 58.100 -0.015 0.000 1.123 76 Y CB -0.433 38.016 38.460 -0.017 0.000 0.980 76 Y HN 0.151 nan 8.280 nan 0.000 0.493 77 L N -0.456 120.860 121.223 0.155 0.000 2.187 77 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 77 L C 2.153 179.043 176.870 0.034 0.000 1.100 77 L CA 1.161 56.048 54.840 0.078 0.000 0.765 77 L CB -0.617 41.472 42.059 0.050 0.000 0.904 77 L HN 0.379 nan 8.230 nan 0.000 0.437 78 I N -0.154 120.430 120.570 0.023 0.000 2.052 78 I HA -0.410 3.760 4.170 -0.000 0.000 0.235 78 I C 2.739 178.838 176.117 -0.030 0.000 1.046 78 I CA 1.593 62.888 61.300 -0.008 0.000 1.308 78 I CB -0.205 37.784 38.000 -0.019 0.000 1.031 78 I HN 0.244 nan 8.210 nan 0.000 0.395 79 R N 0.348 120.810 120.500 -0.064 0.000 2.091 79 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 79 R C 2.243 178.512 176.300 -0.053 0.000 1.136 79 R CA 1.416 57.466 56.100 -0.083 0.000 0.959 79 R CB -0.373 29.836 30.300 -0.153 0.000 0.856 79 R HN 0.187 nan 8.270 nan 0.000 0.437 80 K N 0.653 121.035 120.400 -0.031 0.000 2.013 80 K HA -0.251 4.069 4.320 -0.000 0.000 0.225 80 K C 2.040 178.638 176.600 -0.004 0.000 1.056 80 K CA 2.297 58.584 56.287 -0.000 0.000 0.971 80 K CB -0.705 31.816 32.500 0.035 0.000 0.731 80 K HN 0.257 nan 8.250 nan 0.000 0.450 81 A N 0.253 123.072 122.820 -0.001 0.000 1.898 81 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 81 A C 2.263 179.842 177.584 -0.009 0.000 1.181 81 A CA 2.047 54.083 52.037 -0.001 0.000 0.620 81 A CB -1.096 17.906 19.000 0.003 0.000 0.819 81 A HN 0.374 nan 8.150 nan 0.000 0.442 82 A N -1.092 121.719 122.820 -0.016 0.000 1.877 82 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 82 A C 1.975 179.546 177.584 -0.023 0.000 1.301 82 A CA 2.703 54.727 52.037 -0.022 0.000 0.699 82 A CB -1.184 17.795 19.000 -0.035 0.000 0.844 82 A HN 1.961 nan 8.150 nan 0.000 0.464 83 G N -2.826 105.956 108.800 -0.030 0.000 3.034 83 G HA2 0.276 4.235 3.960 -0.000 0.000 0.222 83 G HA3 0.276 4.235 3.960 -0.000 0.000 0.222 83 G C -0.430 174.447 174.900 -0.038 0.000 0.980 83 G CA -0.065 45.018 45.100 -0.028 0.000 1.008 83 G HN 0.488 nan 8.290 nan 0.000 0.632 84 L N 0.015 121.208 121.223 -0.050 0.000 2.393 84 L HA 0.538 4.878 4.340 -0.000 0.000 0.260 84 L C 1.056 177.885 176.870 -0.067 0.000 1.002 84 L CA -1.054 53.749 54.840 -0.062 0.000 0.818 84 L CB 2.066 44.079 42.059 -0.076 0.000 1.369 84 L HN 0.142 nan 8.230 nan 0.000 0.412 85 E N 1.242 121.404 120.200 -0.063 0.000 2.306 85 E HA -0.028 4.322 4.350 -0.000 0.000 0.277 85 E C 0.418 176.974 176.600 -0.072 0.000 0.826 85 E CA 0.571 56.940 56.400 -0.052 0.000 1.583 85 E CB 0.206 29.882 29.700 -0.040 0.000 1.089 85 E HN 0.442 nan 8.360 nan 0.000 0.580 86 K N 0.256 120.620 120.400 -0.059 0.000 3.065 86 K HA 0.114 4.434 4.320 -0.000 0.000 0.355 86 K C 0.683 177.214 176.600 -0.115 0.000 1.026 86 K CA 0.157 56.408 56.287 -0.061 0.000 1.177 86 K CB -0.571 31.936 32.500 0.011 0.000 1.076 86 K HN 0.241 nan 8.250 nan 0.000 0.456 87 G N -0.634 108.131 108.800 -0.059 0.000 2.400 87 G HA2 0.373 4.332 3.960 -0.000 0.000 0.301 87 G HA3 0.373 4.332 3.960 -0.000 0.000 0.301 87 G C -0.052 174.838 174.900 -0.016 0.000 1.154 87 G CA -0.368 44.694 45.100 -0.064 0.000 0.852 87 G HN 0.530 nan 8.290 nan 0.000 0.511 88 A N 1.525 124.320 122.820 -0.042 0.000 2.190 88 A HA 0.206 4.525 4.320 -0.000 0.000 0.226 88 A C 1.258 178.875 177.584 0.054 0.000 1.402 88 A CA 0.849 52.860 52.037 -0.043 0.000 1.288 88 A CB -1.468 17.503 19.000 -0.048 0.000 0.833 88 A HN 1.097 nan 8.150 nan 0.000 0.564 89 H N -0.996 118.051 119.070 -0.038 0.000 5.318 89 H HA -0.212 4.343 4.556 -0.000 0.000 0.099 89 H C -0.069 175.245 175.328 -0.024 0.000 0.582 89 H CA 2.003 58.035 56.048 -0.027 0.000 1.143 89 H CB -0.345 29.404 29.762 -0.022 0.000 0.710 89 H HN 0.550 nan 8.280 nan 0.000 0.558 90 K N 0.217 120.675 120.400 0.097 0.000 2.565 90 K HA 0.267 4.587 4.320 -0.000 0.000 0.251 90 K C -3.023 173.587 176.600 0.016 0.000 0.956 90 K CA -1.365 54.946 56.287 0.039 0.000 0.809 90 K CB 3.382 35.904 32.500 0.036 0.000 1.267 90 K HN 0.023 nan 8.250 nan 0.000 0.438 91 P HA 0.235 nan 4.420 nan 0.000 0.300 91 P C 0.510 177.805 177.300 -0.009 0.000 1.326 91 P CA 0.326 63.422 63.100 -0.007 0.000 0.844 91 P CB 1.849 33.543 31.700 -0.011 0.000 0.992 92 G N 4.698 113.490 108.800 -0.013 0.000 5.045 92 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.229 92 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.229 92 G C 1.241 176.135 174.900 -0.009 0.000 1.440 92 G CA 0.206 45.298 45.100 -0.013 0.000 0.936 92 G HN 0.646 nan 8.290 nan 0.000 0.690 93 R N 2.329 122.825 120.500 -0.006 0.000 2.369 93 R HA 0.119 4.459 4.340 -0.000 0.000 0.200 93 R C 1.704 178.003 176.300 -0.002 0.000 1.046 93 R CA 1.752 57.849 56.100 -0.004 0.000 1.057 93 R CB -0.252 30.046 30.300 -0.003 0.000 0.888 93 R HN 0.692 nan 8.270 nan 0.000 0.474 94 E N -0.053 120.146 120.200 -0.002 0.000 2.536 94 E HA 0.061 4.411 4.350 -0.000 0.000 0.220 94 E C -0.494 176.102 176.600 -0.007 0.000 0.876 94 E CA -0.194 56.206 56.400 -0.001 0.000 1.190 94 E CB 0.538 30.241 29.700 0.005 0.000 1.191 94 E HN 0.087 nan 8.360 nan 0.000 0.557 95 K N 1.004 121.397 120.400 -0.010 0.000 4.192 95 K HA -0.166 4.154 4.320 -0.000 0.000 0.272 95 K C 0.722 177.313 176.600 -0.015 0.000 0.751 95 K CA 0.563 56.841 56.287 -0.014 0.000 0.611 95 K CB -1.038 31.454 32.500 -0.013 0.000 1.942 95 K HN 0.168 nan 8.250 nan 0.000 0.413 96 V N -3.545 116.359 119.914 -0.018 0.000 3.497 96 V HA 0.203 4.323 4.120 -0.000 0.000 0.272 96 V C 0.834 176.912 176.094 -0.026 0.000 1.474 96 V CA 0.374 62.662 62.300 -0.020 0.000 1.025 96 V CB 1.134 32.946 31.823 -0.019 0.000 0.820 96 V HN 0.290 nan 8.190 nan 0.000 0.437 97 G N 1.506 110.288 108.800 -0.030 0.000 2.347 97 G HA2 0.718 4.678 3.960 -0.000 0.000 0.314 97 G HA3 0.718 4.678 3.960 -0.000 0.000 0.314 97 G C -0.509 174.370 174.900 -0.034 0.000 1.126 97 G CA -0.627 44.452 45.100 -0.035 0.000 0.929 97 G HN 0.367 nan 8.290 nan 0.000 0.441 98 R N 2.339 122.821 120.500 -0.030 0.000 2.621 98 R HA 0.569 4.909 4.340 -0.000 0.000 0.284 98 R C -0.633 175.652 176.300 -0.026 0.000 0.998 98 R CA -0.731 55.351 56.100 -0.030 0.000 0.895 98 R CB 2.401 32.687 30.300 -0.023 0.000 1.195 98 R HN 0.419 nan 8.270 nan 0.000 0.450 99 I N 0.182 120.733 120.570 -0.032 0.000 3.654 99 I HA 0.507 4.677 4.170 -0.000 0.000 0.278 99 I C 0.198 176.306 176.117 -0.015 0.000 1.193 99 I CA -0.952 60.335 61.300 -0.022 0.000 1.087 99 I CB 2.478 40.462 38.000 -0.028 0.000 1.372 99 I HN 0.662 nan 8.210 nan 0.000 0.507 100 T N -3.668 110.890 114.554 0.007 0.000 2.907 100 T HA 0.287 4.637 4.350 -0.000 0.000 0.292 100 T C 0.255 175.013 174.700 0.098 0.000 1.043 100 T CA -0.658 61.472 62.100 0.050 0.000 1.003 100 T CB 1.505 70.423 68.868 0.083 0.000 1.084 100 T HN 0.650 nan 8.240 nan 0.000 0.483 101 W N 1.382 122.679 121.300 -0.004 0.000 2.274 101 W HA -0.246 4.414 4.660 -0.000 0.000 0.338 101 W C 2.377 178.894 176.519 -0.003 0.000 1.348 101 W CA 2.195 59.538 57.345 -0.003 0.000 1.202 101 W CB -0.173 29.286 29.460 -0.003 0.000 1.116 101 W HN 0.943 nan 8.180 nan 0.000 0.473 102 E N -0.703 119.712 120.200 0.357 0.000 1.997 102 E HA -0.392 3.958 4.350 -0.000 0.000 0.201 102 E C 2.130 178.810 176.600 0.133 0.000 1.011 102 E CA 1.506 58.021 56.400 0.192 0.000 0.847 102 E CB -1.119 28.640 29.700 0.099 0.000 0.787 102 E HN 0.337 nan 8.360 nan 0.000 0.472 103 Q N 1.667 121.523 119.800 0.093 0.000 2.224 103 Q HA -0.257 4.083 4.340 -0.000 0.000 0.213 103 Q C 2.159 178.193 176.000 0.057 0.000 0.998 103 Q CA 2.083 57.922 55.803 0.060 0.000 0.895 103 Q CB -0.493 28.272 28.738 0.045 0.000 0.926 103 Q HN 0.216 nan 8.270 nan 0.000 0.417 104 V N 1.899 121.854 119.914 0.067 0.000 2.216 104 V HA -0.306 3.814 4.120 -0.000 0.000 0.242 104 V C 2.755 178.882 176.094 0.055 0.000 1.042 104 V CA 2.116 64.440 62.300 0.040 0.000 0.991 104 V CB -0.845 30.979 31.823 0.002 0.000 0.633 104 V HN 0.427 nan 8.190 nan 0.000 0.449 105 L N 0.428 121.713 121.223 0.104 0.000 2.103 105 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 105 L C 2.576 179.492 176.870 0.076 0.000 1.080 105 L CA 2.488 57.395 54.840 0.111 0.000 0.764 105 L CB -1.373 40.807 42.059 0.202 0.000 0.890 105 L HN 0.623 nan 8.230 nan 0.000 0.435 106 E N 1.311 121.554 120.200 0.071 0.000 2.007 106 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 106 E C 2.153 178.773 176.600 0.034 0.000 0.999 106 E CA 1.325 57.754 56.400 0.047 0.000 0.811 106 E CB -0.659 29.066 29.700 0.042 0.000 0.762 106 E HN 0.370 nan 8.360 nan 0.000 0.450 107 I N 1.632 122.220 120.570 0.030 0.000 2.229 107 I HA -0.371 3.799 4.170 -0.000 0.000 0.250 107 I C 2.601 178.729 176.117 0.019 0.000 1.096 107 I CA 1.193 62.506 61.300 0.021 0.000 1.358 107 I CB -0.656 37.353 38.000 0.016 0.000 1.047 107 I HN 0.311 nan 8.210 nan 0.000 0.422 108 A N 1.617 124.451 122.820 0.023 0.000 1.829 108 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 108 A C 2.260 179.856 177.584 0.020 0.000 1.207 108 A CA 2.295 54.344 52.037 0.020 0.000 0.622 108 A CB -0.764 18.251 19.000 0.025 0.000 0.846 108 A HN 0.373 nan 8.150 nan 0.000 0.447 109 K N -0.653 119.762 120.400 0.026 0.000 2.090 109 K HA -0.363 3.957 4.320 -0.000 0.000 0.218 109 K C 2.372 178.982 176.600 0.016 0.000 1.055 109 K CA 2.222 58.522 56.287 0.022 0.000 0.941 109 K CB -0.433 32.082 32.500 0.024 0.000 0.722 109 K HN 0.694 nan 8.250 nan 0.000 0.458 110 Q N 1.185 120.994 119.800 0.015 0.000 2.002 110 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 110 Q C 2.210 178.215 176.000 0.009 0.000 0.988 110 Q CA 1.849 57.659 55.803 0.012 0.000 0.843 110 Q CB -0.017 28.729 28.738 0.012 0.000 0.908 110 Q HN 0.262 nan 8.270 nan 0.000 0.420 111 K N -0.452 119.954 120.400 0.010 0.000 2.362 111 K HA -0.102 4.218 4.320 -0.000 0.000 0.200 111 K C 1.835 178.438 176.600 0.006 0.000 1.046 111 K CA 0.571 56.863 56.287 0.007 0.000 0.952 111 K CB 0.045 32.550 32.500 0.009 0.000 0.753 111 K HN 0.263 nan 8.250 nan 0.000 0.466 112 M N 0.575 120.179 119.600 0.007 0.000 2.320 112 M HA -0.210 4.270 4.480 -0.000 0.000 0.246 112 M C -1.313 174.989 176.300 0.003 0.000 1.116 112 M CA 1.579 56.883 55.300 0.006 0.000 1.028 112 M CB -1.881 30.724 32.600 0.009 0.000 1.371 112 M HN 0.030 nan 8.290 nan 0.000 0.403 113 P HA -0.190 nan 4.420 nan 0.000 0.217 113 P C 0.326 177.623 177.300 -0.005 0.000 0.876 113 P CA 1.415 64.513 63.100 -0.004 0.000 1.034 113 P CB -0.205 31.492 31.700 -0.005 0.000 0.655 114 D N -0.140 120.255 120.400 -0.008 0.000 2.886 114 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 114 D C -0.455 175.842 176.300 -0.004 0.000 1.117 114 D CA 0.252 54.247 54.000 -0.009 0.000 1.121 114 D CB -1.243 39.550 40.800 -0.011 0.000 1.186 114 D HN -0.157 nan 8.370 nan 0.000 0.440 115 L N 2.584 123.806 121.223 -0.002 0.000 2.298 115 L HA 0.353 4.693 4.340 -0.000 0.000 0.284 115 L C -0.811 176.060 176.870 0.001 0.000 1.013 115 L CA -0.842 53.998 54.840 0.001 0.000 0.824 115 L CB 0.542 42.603 42.059 0.003 0.000 1.221 115 L HN 0.157 nan 8.230 nan 0.000 0.418 116 N N 3.641 122.342 118.700 0.002 0.000 2.131 116 N HA -0.045 4.695 4.740 -0.000 0.000 0.276 116 N C 0.731 176.243 175.510 0.004 0.000 1.295 116 N CA 0.875 53.927 53.050 0.003 0.000 0.818 116 N CB -0.023 38.467 38.487 0.004 0.000 1.049 116 N HN 0.826 nan 8.380 nan 0.000 0.484 117 T N 0.074 114.631 114.554 0.004 0.000 13.957 117 T HA -0.290 4.060 4.350 -0.000 0.000 0.419 117 T C 0.019 174.722 174.700 0.005 0.000 1.441 117 T CA 2.318 64.421 62.100 0.005 0.000 2.339 117 T CB -2.015 66.857 68.868 0.006 0.000 2.770 117 T HN 1.885 nan 8.240 nan 0.000 0.371 118 T N -0.240 114.318 114.554 0.007 0.000 3.410 118 T HA 0.475 4.825 4.350 -0.000 0.000 0.441 118 T C -1.974 172.732 174.700 0.012 0.000 1.360 118 T CA -0.246 61.859 62.100 0.008 0.000 1.044 118 T CB 0.694 69.566 68.868 0.007 0.000 1.479 118 T HN 1.005 nan 8.240 nan 0.000 0.434 119 D N 0.935 121.344 120.400 0.015 0.000 2.787 119 D HA 0.416 5.056 4.640 -0.000 0.000 0.215 119 D C 1.337 177.653 176.300 0.027 0.000 1.246 119 D CA -0.835 53.177 54.000 0.020 0.000 0.798 119 D CB 1.262 42.074 40.800 0.020 0.000 1.649 119 D HN 0.610 nan 8.370 nan 0.000 0.507 120 L N 1.377 122.620 121.223 0.033 0.000 1.956 120 L HA -0.123 4.217 4.340 -0.000 0.000 0.216 120 L C 1.925 178.832 176.870 0.061 0.000 1.073 120 L CA 1.234 56.101 54.840 0.045 0.000 0.762 120 L CB -0.537 41.549 42.059 0.046 0.000 0.889 120 L HN 0.536 nan 8.230 nan 0.000 0.433 121 E N 0.561 120.802 120.200 0.069 0.000 2.118 121 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 121 E C 2.332 178.962 176.600 0.050 0.000 0.992 121 E CA 1.140 57.591 56.400 0.085 0.000 0.804 121 E CB -0.203 29.548 29.700 0.085 0.000 0.741 121 E HN 0.538 nan 8.360 nan 0.000 0.458 122 A N 1.773 124.614 122.820 0.035 0.000 1.851 122 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 122 A C 2.448 180.040 177.584 0.013 0.000 1.195 122 A CA 2.039 54.088 52.037 0.019 0.000 0.622 122 A CB -0.880 18.130 19.000 0.017 0.000 0.831 122 A HN 0.310 nan 8.150 nan 0.000 0.444 123 A N -0.346 122.484 122.820 0.017 0.000 1.877 123 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 123 A C 2.556 180.144 177.584 0.007 0.000 1.186 123 A CA 2.424 54.469 52.037 0.012 0.000 0.620 123 A CB -1.221 17.790 19.000 0.017 0.000 0.822 123 A HN 1.198 nan 8.150 nan 0.000 0.443 124 A N -0.007 122.826 122.820 0.022 0.000 1.873 124 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 124 A C 2.233 179.787 177.584 -0.049 0.000 1.193 124 A CA 1.988 54.031 52.037 0.010 0.000 0.629 124 A CB -0.599 18.443 19.000 0.070 0.000 0.826 124 A HN 0.569 nan 8.150 nan 0.000 0.447 125 R N -0.994 119.478 120.500 -0.047 0.000 2.096 125 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 125 R C 2.366 178.630 176.300 -0.060 0.000 1.139 125 R CA 1.960 58.015 56.100 -0.074 0.000 0.952 125 R CB -0.506 29.770 30.300 -0.040 0.000 0.854 125 R HN 0.625 nan 8.270 nan 0.000 0.436 126 M N 0.182 119.762 119.600 -0.033 0.000 2.082 126 M HA -0.235 4.245 4.480 -0.000 0.000 0.258 126 M C 2.279 178.559 176.300 -0.033 0.000 1.069 126 M CA 1.801 57.087 55.300 -0.025 0.000 1.102 126 M CB -0.571 32.023 32.600 -0.010 0.000 1.336 126 M HN 0.143 nan 8.290 nan 0.000 0.404 127 I N 0.406 120.954 120.570 -0.037 0.000 2.069 127 I HA -0.317 3.853 4.170 -0.000 0.000 0.237 127 I C 2.851 178.928 176.117 -0.067 0.000 1.053 127 I CA 1.520 62.794 61.300 -0.042 0.000 1.311 127 I CB -0.830 37.146 38.000 -0.040 0.000 1.030 127 I HN 0.312 nan 8.210 nan 0.000 0.398 128 A N 1.110 123.867 122.820 -0.105 0.000 1.884 128 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 128 A C 2.408 179.935 177.584 -0.095 0.000 1.197 128 A CA 2.428 54.385 52.037 -0.133 0.000 0.637 128 A CB -1.657 17.218 19.000 -0.208 0.000 0.827 128 A HN 0.523 nan 8.150 nan 0.000 0.450 129 G N -0.299 108.454 108.800 -0.079 0.000 2.511 129 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 129 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 129 G C 2.038 176.914 174.900 -0.040 0.000 1.218 129 G CA 2.369 47.436 45.100 -0.056 0.000 0.788 129 G HN 0.988 nan 8.290 nan 0.000 0.560 130 S N 1.354 117.036 115.700 -0.030 0.000 2.382 130 S HA 0.124 4.594 4.470 -0.000 0.000 0.228 130 S C 2.622 177.207 174.600 -0.024 0.000 1.027 130 S CA 1.587 59.777 58.200 -0.017 0.000 0.991 130 S CB -0.567 62.632 63.200 -0.002 0.000 0.823 130 S HN 0.704 nan 8.310 nan 0.000 0.469 131 A N 2.825 125.623 122.820 -0.035 0.000 1.873 131 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 131 A C 2.381 179.938 177.584 -0.046 0.000 1.193 131 A CA 1.845 53.855 52.037 -0.044 0.000 0.629 131 A CB -0.828 18.140 19.000 -0.053 0.000 0.826 131 A HN 0.582 nan 8.150 nan 0.000 0.447 132 R N -0.831 119.640 120.500 -0.048 0.000 2.097 132 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 132 R C 2.611 178.891 176.300 -0.033 0.000 1.135 132 R CA 1.599 57.673 56.100 -0.043 0.000 0.934 132 R CB -0.769 29.504 30.300 -0.045 0.000 0.846 132 R HN 0.510 nan 8.270 nan 0.000 0.431 133 S N 0.029 115.713 115.700 -0.027 0.000 2.414 133 S HA -0.286 4.184 4.470 -0.000 0.000 0.241 133 S C 1.718 176.306 174.600 -0.019 0.000 1.079 133 S CA 1.825 60.015 58.200 -0.017 0.000 1.087 133 S CB -0.201 62.995 63.200 -0.008 0.000 0.927 133 S HN 0.275 nan 8.310 nan 0.000 0.456 134 M N -0.145 119.437 119.600 -0.030 0.000 2.102 134 M HA 0.132 4.612 4.480 -0.000 0.000 0.259 134 M C 1.575 177.853 176.300 -0.036 0.000 1.083 134 M CA 2.424 57.698 55.300 -0.043 0.000 1.141 134 M CB -0.783 31.772 32.600 -0.075 0.000 1.318 134 M HN 0.467 nan 8.290 nan 0.000 0.421 135 G N -0.629 108.147 108.800 -0.040 0.000 4.199 135 G HA2 0.087 4.047 3.960 -0.000 0.000 0.220 135 G HA3 0.087 4.047 3.960 -0.000 0.000 0.220 135 G C -0.559 174.316 174.900 -0.041 0.000 0.841 135 G CA -0.037 45.042 45.100 -0.034 0.000 0.973 135 G HN 0.308 nan 8.290 nan 0.000 0.743 136 V N 2.661 122.546 119.914 -0.048 0.000 2.162 136 V HA 0.330 4.450 4.120 -0.000 0.000 0.255 136 V C 0.308 176.370 176.094 -0.052 0.000 1.304 136 V CA -0.254 62.016 62.300 -0.051 0.000 1.198 136 V CB -0.089 31.700 31.823 -0.056 0.000 1.333 136 V HN 0.352 nan 8.190 nan 0.000 0.493 137 E N 1.621 121.791 120.200 -0.049 0.000 2.283 137 E HA 0.441 4.791 4.350 -0.000 0.000 0.271 137 E C -0.154 176.408 176.600 -0.065 0.000 1.031 137 E CA -0.874 55.493 56.400 -0.055 0.000 0.868 137 E CB 2.445 32.119 29.700 -0.043 0.000 1.094 137 E HN 0.459 nan 8.360 nan 0.000 0.401 138 V N 0.355 120.217 119.914 -0.087 0.000 2.397 138 V HA 0.367 4.487 4.120 -0.000 0.000 0.262 138 V C -0.029 176.018 176.094 -0.078 0.000 1.047 138 V CA -0.006 62.226 62.300 -0.113 0.000 1.003 138 V CB -0.380 31.330 31.823 -0.187 0.000 1.037 138 V HN 0.426 nan 8.190 nan 0.000 0.480 139 V N 0.000 119.884 119.914 -0.050 0.000 2.409 139 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 139 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 139 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556