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 1j3z_1_H DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.134 176.094 0.067 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 H N 0.543 119.589 119.070 -0.040 0.000 3.013 2 H HA 0.773 5.329 4.556 0.000 0.000 0.326 2 H C -1.472 173.829 175.328 -0.046 0.000 0.973 2 H CA -0.392 55.631 56.048 -0.042 0.000 1.369 2 H CB 1.161 30.903 29.762 -0.034 0.000 1.598 2 H HN 0.395 nan 8.280 nan 0.000 0.518 3 L N 3.821 124.739 121.223 -0.507 0.000 2.326 3 L HA 0.299 4.639 4.340 0.000 0.000 0.278 3 L C 0.937 177.479 176.870 -0.547 0.000 1.092 3 L CA 0.082 54.676 54.840 -0.410 0.000 0.810 3 L CB 1.547 43.442 42.059 -0.274 0.000 1.153 3 L HN 0.692 nan 8.230 nan 0.000 0.439 4 T N 3.909 118.279 114.554 -0.307 0.000 2.860 4 T HA 0.153 4.503 4.350 0.000 0.000 0.299 4 T C -1.611 172.996 174.700 -0.155 0.000 1.045 4 T CA -1.238 60.745 62.100 -0.195 0.000 1.071 4 T CB 1.010 69.822 68.868 -0.095 0.000 0.985 4 T HN 0.429 nan 8.240 nan 0.000 0.537 5 P HA -0.134 nan 4.420 nan 0.000 0.216 5 P C 1.431 178.689 177.300 -0.069 0.000 1.153 5 P CA 1.025 64.082 63.100 -0.073 0.000 0.858 5 P CB 0.107 31.782 31.700 -0.041 0.000 0.789 6 E N 0.352 120.516 120.200 -0.061 0.000 2.106 6 E HA -0.196 4.154 4.350 0.000 0.000 0.192 6 E C 1.809 178.369 176.600 -0.068 0.000 0.984 6 E CA 1.290 57.658 56.400 -0.053 0.000 0.806 6 E CB -1.047 28.628 29.700 -0.042 0.000 0.750 6 E HN 0.420 nan 8.360 nan 0.000 0.458 7 E N 1.307 121.453 120.200 -0.091 0.000 2.047 7 E HA -0.097 4.253 4.350 0.000 0.000 0.191 7 E C 2.146 178.665 176.600 -0.135 0.000 0.987 7 E CA 0.944 57.277 56.400 -0.113 0.000 0.799 7 E CB -0.037 29.584 29.700 -0.131 0.000 0.752 7 E HN 0.206 nan 8.360 nan 0.000 0.449 8 K N 0.483 120.799 120.400 -0.139 0.000 2.063 8 K HA -0.152 4.168 4.320 0.000 0.000 0.208 8 K C 2.441 178.984 176.600 -0.096 0.000 1.048 8 K CA 1.269 57.473 56.287 -0.139 0.000 0.928 8 K CB -0.252 32.170 32.500 -0.130 0.000 0.713 8 K HN -0.048 nan 8.250 nan 0.000 0.442 9 S N 0.477 116.135 115.700 -0.069 0.000 2.359 9 S HA -0.182 4.289 4.470 0.000 0.000 0.224 9 S C 2.057 176.646 174.600 -0.018 0.000 1.035 9 S CA 1.382 59.559 58.200 -0.037 0.000 1.018 9 S CB -0.229 62.952 63.200 -0.031 0.000 0.876 9 S HN 0.398 nan 8.310 nan 0.000 0.448 10 A N 0.674 123.476 122.820 -0.029 0.000 1.902 10 A HA -0.023 4.297 4.320 0.000 0.000 0.217 10 A C 2.339 179.957 177.584 0.058 0.000 1.181 10 A CA 1.829 53.868 52.037 0.004 0.000 0.623 10 A CB -1.025 17.966 19.000 -0.016 0.000 0.818 10 A HN 0.453 nan 8.150 nan 0.000 0.443 11 V N -0.391 119.492 119.914 -0.052 0.000 2.261 11 V HA -0.230 3.890 4.120 0.000 0.000 0.246 11 V C 2.770 178.940 176.094 0.126 0.000 1.047 11 V CA 2.527 64.756 62.300 -0.119 0.000 1.015 11 V CB -1.278 30.298 31.823 -0.411 0.000 0.642 11 V HN 0.606 nan 8.190 nan 0.000 0.446 12 T N 0.372 114.959 114.554 0.055 0.000 2.746 12 T HA -0.161 4.189 4.350 0.000 0.000 0.267 12 T C 2.069 176.869 174.700 0.166 0.000 1.039 12 T CA 1.614 63.780 62.100 0.110 0.000 1.142 12 T CB -0.485 68.404 68.868 0.035 0.000 0.866 12 T HN 0.563 nan 8.240 nan 0.000 0.444 13 A N 1.418 124.306 122.820 0.113 0.000 1.883 13 A HA -0.031 4.289 4.320 0.000 0.000 0.217 13 A C 2.323 179.971 177.584 0.108 0.000 1.186 13 A CA 1.225 53.317 52.037 0.092 0.000 0.624 13 A CB -0.930 18.099 19.000 0.050 0.000 0.822 13 A HN 0.442 nan 8.150 nan 0.000 0.444 14 L N -1.598 119.712 121.223 0.145 0.000 2.093 14 L HA -0.148 4.192 4.340 0.000 0.000 0.208 14 L C 2.473 179.455 176.870 0.187 0.000 1.085 14 L CA 1.547 56.417 54.840 0.050 0.000 0.755 14 L CB -0.444 41.679 42.059 0.107 0.000 0.904 14 L HN 0.798 nan 8.230 nan 0.000 0.435 15 W N 0.609 122.018 121.300 0.183 0.000 2.467 15 W HA -0.101 4.559 4.660 0.000 0.000 0.275 15 W C 1.844 178.458 176.519 0.160 0.000 1.239 15 W CA 1.106 58.584 57.345 0.222 0.000 1.266 15 W CB -0.111 29.500 29.460 0.251 0.000 1.112 15 W HN 0.238 nan 8.180 nan 0.000 0.576 16 G N 0.584 109.518 108.800 0.224 0.000 2.535 16 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 16 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 16 G C 1.406 176.339 174.900 0.054 0.000 1.122 16 G CA 0.501 45.671 45.100 0.118 0.000 0.769 16 G HN 0.236 nan 8.290 nan 0.000 0.549 17 K N -0.246 120.201 120.400 0.078 0.000 2.358 17 K HA 0.246 4.566 4.320 0.000 0.000 0.200 17 K C -0.133 176.540 176.600 0.122 0.000 1.030 17 K CA -0.252 56.124 56.287 0.147 0.000 1.097 17 K CB 1.412 34.087 32.500 0.292 0.000 0.862 17 K HN 0.095 nan 8.250 nan 0.000 0.534 18 V N 2.855 122.701 119.914 -0.114 0.000 2.498 18 V HA 0.040 4.160 4.120 0.000 0.000 0.279 18 V C 0.176 176.018 176.094 -0.419 0.000 1.048 18 V CA -0.794 61.285 62.300 -0.367 0.000 0.967 18 V CB 1.083 32.358 31.823 -0.912 0.000 0.988 18 V HN 0.241 nan 8.190 nan 0.000 0.473 19 N N 4.766 123.215 118.700 -0.418 0.000 2.482 19 N HA 0.089 4.829 4.740 0.000 0.000 0.242 19 N C 0.773 176.097 175.510 -0.310 0.000 1.100 19 N CA 0.031 52.890 53.050 -0.318 0.000 0.946 19 N CB 1.552 39.856 38.487 -0.306 0.000 1.227 19 N HN 0.407 nan 8.380 nan 0.000 0.508 20 V N 2.957 122.724 119.914 -0.245 0.000 2.490 20 V HA -0.206 3.914 4.120 0.000 0.000 0.250 20 V C 1.382 177.426 176.094 -0.083 0.000 1.061 20 V CA 1.507 63.721 62.300 -0.144 0.000 1.064 20 V CB -0.312 31.518 31.823 0.011 0.000 0.670 20 V HN 0.548 nan 8.190 nan 0.000 0.461 21 D N 0.056 120.404 120.400 -0.087 0.000 2.078 21 D HA -0.155 4.486 4.640 0.000 0.000 0.193 21 D C 2.216 178.462 176.300 -0.089 0.000 0.990 21 D CA 1.386 55.345 54.000 -0.067 0.000 0.827 21 D CB -0.239 40.523 40.800 -0.062 0.000 0.975 21 D HN 0.487 nan 8.370 nan 0.000 0.451 22 E N 0.117 120.239 120.200 -0.130 0.000 2.031 22 E HA -0.121 4.229 4.350 0.000 0.000 0.193 22 E C 2.261 178.770 176.600 -0.151 0.000 0.994 22 E CA 0.744 57.058 56.400 -0.144 0.000 0.800 22 E CB 0.070 29.653 29.700 -0.195 0.000 0.752 22 E HN 0.028 nan 8.360 nan 0.000 0.447 23 V N 0.554 120.349 119.914 -0.199 0.000 2.343 23 V HA -0.194 3.926 4.120 0.000 0.000 0.247 23 V C 2.292 178.323 176.094 -0.104 0.000 1.051 23 V CA 1.909 64.101 62.300 -0.180 0.000 1.036 23 V CB -0.903 30.776 31.823 -0.241 0.000 0.654 23 V HN 0.411 nan 8.190 nan 0.000 0.451 24 G N 0.190 108.946 108.800 -0.073 0.000 2.421 24 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 24 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 24 G C 1.654 176.529 174.900 -0.042 0.000 1.171 24 G CA 0.940 46.017 45.100 -0.039 0.000 0.775 24 G HN 0.573 nan 8.290 nan 0.000 0.543 25 G N 0.313 109.085 108.800 -0.047 0.000 2.440 25 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 25 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 25 G C 1.685 176.560 174.900 -0.042 0.000 1.154 25 G CA 1.128 46.204 45.100 -0.040 0.000 0.767 25 G HN 0.351 nan 8.290 nan 0.000 0.552 26 E N 0.708 120.876 120.200 -0.053 0.000 2.072 26 E HA -0.032 4.318 4.350 0.000 0.000 0.191 26 E C 2.940 179.516 176.600 -0.039 0.000 0.985 26 E CA 1.028 57.402 56.400 -0.044 0.000 0.801 26 E CB -0.427 29.244 29.700 -0.049 0.000 0.750 26 E HN 0.346 nan 8.360 nan 0.000 0.452 27 A N 0.944 123.736 122.820 -0.046 0.000 1.873 27 A HA -0.131 4.189 4.320 0.000 0.000 0.215 27 A C 2.237 179.808 177.584 -0.021 0.000 1.186 27 A CA 1.120 53.134 52.037 -0.038 0.000 0.616 27 A CB -0.569 18.397 19.000 -0.057 0.000 0.823 27 A HN 0.245 nan 8.150 nan 0.000 0.442 28 L N 0.117 121.327 121.223 -0.022 0.000 2.056 28 L HA 0.033 4.373 4.340 0.000 0.000 0.207 28 L C 2.398 179.250 176.870 -0.030 0.000 1.078 28 L CA 2.195 57.027 54.840 -0.014 0.000 0.749 28 L CB -1.040 41.011 42.059 -0.013 0.000 0.901 28 L HN 0.306 nan 8.230 nan 0.000 0.433 29 G N -0.696 108.085 108.800 -0.032 0.000 2.446 29 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 29 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 29 G C 1.760 176.635 174.900 -0.042 0.000 1.168 29 G CA 0.870 45.949 45.100 -0.035 0.000 0.771 29 G HN 0.391 nan 8.290 nan 0.000 0.551 30 R N -0.578 119.897 120.500 -0.041 0.000 2.115 30 R HA 0.062 4.402 4.340 0.000 0.000 0.230 30 R C 2.469 178.735 176.300 -0.058 0.000 1.111 30 R CA 0.780 56.844 56.100 -0.060 0.000 0.976 30 R CB -0.447 29.820 30.300 -0.056 0.000 0.870 30 R HN 0.362 nan 8.270 nan 0.000 0.445 31 L N 1.076 122.299 121.223 -0.000 0.000 2.013 31 L HA -0.192 4.148 4.340 0.000 0.000 0.212 31 L C 1.867 178.731 176.870 -0.011 0.000 1.073 31 L CA 1.781 56.658 54.840 0.062 0.000 0.753 31 L CB -0.265 41.839 42.059 0.074 0.000 0.890 31 L HN 0.158 nan 8.230 nan 0.000 0.432 32 L N -1.962 119.242 121.223 -0.031 0.000 2.217 32 L HA -0.127 4.213 4.340 0.000 0.000 0.211 32 L C 2.245 179.063 176.870 -0.086 0.000 1.107 32 L CA 0.464 55.280 54.840 -0.040 0.000 0.783 32 L CB -0.363 41.683 42.059 -0.022 0.000 0.919 32 L HN 0.150 nan 8.230 nan 0.000 0.442 33 V N -1.153 118.697 119.914 -0.106 0.000 2.379 33 V HA -0.137 3.983 4.120 0.000 0.000 0.243 33 V C 2.236 178.200 176.094 -0.217 0.000 1.035 33 V CA 1.011 63.236 62.300 -0.126 0.000 1.035 33 V CB 0.353 32.115 31.823 -0.101 0.000 0.673 33 V HN 0.147 nan 8.190 nan 0.000 0.457 34 V N -1.495 118.218 119.914 -0.335 0.000 2.488 34 V HA -0.061 4.059 4.120 0.000 0.000 0.246 34 V C 0.706 176.257 176.094 -0.906 0.000 1.046 34 V CA 1.178 63.112 62.300 -0.610 0.000 1.053 34 V CB -0.473 30.896 31.823 -0.758 0.000 0.679 34 V HN 0.602 nan 8.190 nan 0.000 0.458 35 Y N 0.449 120.481 120.300 -0.447 0.000 2.747 35 Y HA 0.389 4.939 4.550 0.000 0.000 0.362 35 Y C -1.735 173.570 175.900 -0.991 0.000 1.026 35 Y CA -2.970 54.472 58.100 -1.097 0.000 1.135 35 Y CB 0.400 38.208 38.460 -1.087 0.000 1.175 35 Y HN 0.154 nan 8.280 nan 0.000 0.643 36 P HA -0.165 nan 4.420 nan 0.000 0.225 36 P C 1.088 178.387 177.300 -0.001 0.000 1.148 36 P CA 1.278 64.302 63.100 -0.127 0.000 0.779 36 P CB -0.066 31.637 31.700 0.007 0.000 0.780 37 W N 1.116 122.469 121.300 0.087 0.000 2.421 37 W HA -0.103 4.557 4.660 -0.000 0.000 0.270 37 W C 1.597 178.146 176.519 0.050 0.000 1.233 37 W CA 1.491 58.862 57.345 0.043 0.000 1.226 37 W CB -2.511 26.968 29.460 0.033 0.000 1.121 37 W HN -0.056 nan 8.180 nan 0.000 0.579 38 T N -1.545 112.940 114.554 -0.115 0.000 3.051 38 T HA -0.160 4.190 4.350 0.000 0.000 0.269 38 T C 1.479 176.330 174.700 0.253 0.000 1.127 38 T CA 1.371 63.544 62.100 0.121 0.000 1.107 38 T CB -0.536 68.380 68.868 0.079 0.000 0.898 38 T HN 0.463 nan 8.240 nan 0.000 0.517 39 Q N 1.008 120.897 119.800 0.149 0.000 2.439 39 Q HA -0.071 4.269 4.340 0.000 0.000 0.211 39 Q C 2.505 178.531 176.000 0.042 0.000 0.978 39 Q CA 0.868 56.788 55.803 0.194 0.000 0.897 39 Q CB -0.285 28.515 28.738 0.105 0.000 0.956 39 Q HN 0.764 nan 8.270 nan 0.000 0.483 40 R N -0.160 120.244 120.500 -0.161 0.000 2.159 40 R HA -0.141 4.199 4.340 0.000 0.000 0.237 40 R C 0.959 176.898 176.300 -0.601 0.000 1.131 40 R CA 1.404 57.263 56.100 -0.400 0.000 0.982 40 R CB -0.413 29.570 30.300 -0.528 0.000 0.868 40 R HN 0.186 nan 8.270 nan 0.000 0.453 41 F N -0.155 119.538 119.950 -0.429 0.000 2.780 41 F HA 0.202 4.729 4.527 0.000 0.000 0.299 41 F C 0.437 175.590 175.800 -1.079 0.000 1.146 41 F CA 0.165 57.672 58.000 -0.822 0.000 1.428 41 F CB 0.244 38.536 39.000 -1.181 0.000 1.115 41 F HN -0.099 nan 8.300 nan 0.000 0.583 42 F N -0.616 119.205 119.950 -0.215 0.000 2.835 42 F HA 0.269 4.796 4.527 0.000 0.000 0.342 42 F C 1.348 176.994 175.800 -0.256 0.000 1.202 42 F CA -0.784 56.894 58.000 -0.536 0.000 1.240 42 F CB -0.311 38.231 39.000 -0.764 0.000 1.005 42 F HN -0.178 nan 8.300 nan 0.000 0.507 43 E N 0.066 120.244 120.200 -0.036 0.000 2.204 43 E HA -0.168 4.182 4.350 0.000 0.000 0.195 43 E C 2.146 178.808 176.600 0.103 0.000 0.990 43 E CA 1.491 57.909 56.400 0.031 0.000 0.821 43 E CB -0.318 29.376 29.700 -0.009 0.000 0.750 43 E HN 0.427 nan 8.360 nan 0.000 0.477 44 S N -0.085 115.699 115.700 0.140 0.000 2.561 44 S HA -0.022 4.448 4.470 0.000 0.000 0.225 44 S C 1.474 176.309 174.600 0.392 0.000 0.977 44 S CA 0.019 58.356 58.200 0.228 0.000 0.926 44 S CB -0.305 63.029 63.200 0.222 0.000 0.769 44 S HN 0.005 nan 8.310 nan 0.000 0.533 45 F N 2.680 122.693 119.950 0.105 0.000 2.661 45 F HA 0.375 4.902 4.527 -0.000 0.000 0.298 45 F C 1.993 177.824 175.800 0.051 0.000 1.137 45 F CA -0.368 57.681 58.000 0.082 0.000 1.454 45 F CB -0.778 38.279 39.000 0.095 0.000 1.103 45 F HN 0.500 nan 8.300 nan 0.000 0.577 46 G N -0.020 108.915 108.800 0.226 0.000 2.503 46 G HA2 -0.260 3.700 3.960 0.000 0.000 0.235 46 G HA3 -0.260 3.700 3.960 0.000 0.000 0.235 46 G C -0.665 174.303 174.900 0.113 0.000 1.179 46 G CA -0.242 44.935 45.100 0.128 0.000 0.944 46 G HN 0.174 nan 8.290 nan 0.000 0.580 47 D N 1.374 121.821 120.400 0.078 0.000 2.358 47 D HA 0.457 5.097 4.640 0.000 0.000 0.258 47 D C 1.117 177.457 176.300 0.066 0.000 1.223 47 D CA 0.073 54.109 54.000 0.060 0.000 0.886 47 D CB 0.195 41.017 40.800 0.038 0.000 1.120 47 D HN 0.452 nan 8.370 nan 0.000 0.482 48 L N 2.973 124.236 121.223 0.066 0.000 3.202 48 L HA 0.099 4.439 4.340 0.000 0.000 0.278 48 L C 1.569 178.460 176.870 0.036 0.000 1.268 48 L CA -0.162 54.712 54.840 0.058 0.000 1.034 48 L CB 0.285 42.392 42.059 0.079 0.000 1.407 48 L HN 0.320 nan 8.230 nan 0.000 0.581 49 S N -1.932 113.785 115.700 0.029 0.000 2.528 49 S HA 0.074 4.545 4.470 0.000 0.000 0.219 49 S C 0.875 175.482 174.600 0.012 0.000 0.985 49 S CA 0.326 58.539 58.200 0.022 0.000 0.914 49 S CB -0.158 63.055 63.200 0.021 0.000 0.776 49 S HN 0.440 nan 8.310 nan 0.000 0.526 50 T N -2.994 111.564 114.554 0.007 0.000 2.864 50 T HA 0.581 4.931 4.350 0.000 0.000 0.299 50 T C -2.819 171.876 174.700 -0.008 0.000 1.166 50 T CA -1.620 60.479 62.100 -0.001 0.000 1.007 50 T CB 1.361 70.229 68.868 -0.001 0.000 1.219 50 T HN -0.252 nan 8.240 nan 0.000 0.506 51 P HA -0.025 nan 4.420 nan 0.000 0.215 51 P C 0.831 178.120 177.300 -0.018 0.000 1.153 51 P CA 1.076 64.161 63.100 -0.024 0.000 0.853 51 P CB 0.012 31.694 31.700 -0.031 0.000 0.788 52 D N -1.058 119.334 120.400 -0.013 0.000 2.183 52 D HA -0.050 4.590 4.640 0.000 0.000 0.203 52 D C 2.006 178.302 176.300 -0.007 0.000 0.969 52 D CA 1.226 55.219 54.000 -0.011 0.000 0.842 52 D CB -0.753 40.041 40.800 -0.010 0.000 0.957 52 D HN 0.026 nan 8.370 nan 0.000 0.484 53 A N 0.503 123.322 122.820 -0.002 0.000 1.902 53 A HA -0.151 4.169 4.320 0.000 0.000 0.217 53 A C 2.474 180.064 177.584 0.010 0.000 1.181 53 A CA 1.286 53.327 52.037 0.006 0.000 0.623 53 A CB -0.717 18.290 19.000 0.013 0.000 0.818 53 A HN 0.146 nan 8.150 nan 0.000 0.443 54 V N -0.018 119.900 119.914 0.007 0.000 2.270 54 V HA -0.261 3.860 4.120 0.000 0.000 0.245 54 V C 2.671 178.763 176.094 -0.003 0.000 1.043 54 V CA 1.984 64.290 62.300 0.008 0.000 1.014 54 V CB -0.668 31.153 31.823 -0.004 0.000 0.645 54 V HN 0.502 nan 8.190 nan 0.000 0.447 55 M N 0.602 120.194 119.600 -0.013 0.000 2.213 55 M HA -0.034 4.446 4.480 0.000 0.000 0.263 55 M C 2.079 178.368 176.300 -0.019 0.000 1.062 55 M CA 1.928 57.217 55.300 -0.019 0.000 1.105 55 M CB -1.632 30.956 32.600 -0.021 0.000 1.385 55 M HN 0.442 nan 8.290 nan 0.000 0.417 56 G N -0.032 108.758 108.800 -0.016 0.000 3.042 56 G HA2 -0.064 3.896 3.960 0.000 0.000 0.212 56 G HA3 -0.064 3.896 3.960 0.000 0.000 0.212 56 G C 0.566 175.453 174.900 -0.022 0.000 1.166 56 G CA -0.276 44.812 45.100 -0.019 0.000 0.767 56 G HN 0.384 nan 8.290 nan 0.000 0.546 57 N N 1.308 119.998 118.700 -0.017 0.000 2.452 57 N HA 0.113 4.853 4.740 0.000 0.000 0.266 57 N C -1.486 173.988 175.510 -0.061 0.000 1.175 57 N CA -1.461 51.574 53.050 -0.024 0.000 0.945 57 N CB 2.088 40.579 38.487 0.007 0.000 1.063 57 N HN -0.103 nan 8.380 nan 0.000 0.472 58 P HA -0.086 nan 4.420 nan 0.000 0.220 58 P C 0.658 177.860 177.300 -0.162 0.000 1.148 58 P CA 1.433 64.476 63.100 -0.095 0.000 0.803 58 P CB 0.387 32.038 31.700 -0.082 0.000 0.782 59 K N -0.760 119.471 120.400 -0.282 0.000 2.167 59 K HA -0.006 4.315 4.320 0.000 0.000 0.203 59 K C 1.947 178.248 176.600 -0.498 0.000 1.052 59 K CA 0.758 56.688 56.287 -0.597 0.000 0.956 59 K CB -0.573 31.234 32.500 -1.156 0.000 0.735 59 K HN -0.019 nan 8.250 nan 0.000 0.451 60 V N 2.086 121.883 119.914 -0.196 0.000 2.295 60 V HA -0.266 3.854 4.120 0.000 0.000 0.246 60 V C 2.008 178.102 176.094 0.000 0.000 1.049 60 V CA 1.745 64.055 62.300 0.017 0.000 1.024 60 V CB -0.363 31.478 31.823 0.031 0.000 0.648 60 V HN 0.279 nan 8.190 nan 0.000 0.447 61 K N 0.283 120.660 120.400 -0.039 0.000 2.057 61 K HA -0.131 4.189 4.320 0.000 0.000 0.207 61 K C 2.309 178.898 176.600 -0.017 0.000 1.049 61 K CA 1.528 57.797 56.287 -0.031 0.000 0.931 61 K CB -0.429 32.046 32.500 -0.041 0.000 0.714 61 K HN 0.476 nan 8.250 nan 0.000 0.440 62 A N 0.861 123.663 122.820 -0.031 0.000 1.898 62 A HA -0.207 4.113 4.320 0.000 0.000 0.216 62 A C 1.972 179.601 177.584 0.074 0.000 1.181 62 A CA 1.709 53.746 52.037 -0.001 0.000 0.620 62 A CB -0.703 18.275 19.000 -0.037 0.000 0.819 62 A HN 0.329 nan 8.150 nan 0.000 0.442 63 H N -0.320 118.753 119.070 0.007 0.000 2.389 63 H HA 0.015 4.571 4.556 0.000 0.000 0.299 63 H C 2.182 177.571 175.328 0.101 0.000 1.081 63 H CA 1.558 57.676 56.048 0.118 0.000 1.345 63 H CB -0.547 29.382 29.762 0.278 0.000 1.393 63 H HN 0.350 nan 8.280 nan 0.000 0.520 64 G N 0.382 109.194 108.800 0.020 0.000 2.418 64 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 64 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 64 G C 1.724 176.605 174.900 -0.032 0.000 1.158 64 G CA 0.872 45.951 45.100 -0.035 0.000 0.771 64 G HN 0.459 nan 8.290 nan 0.000 0.545 65 K N 0.622 121.017 120.400 -0.009 0.000 2.057 65 K HA -0.124 4.196 4.320 0.000 0.000 0.207 65 K C 2.403 179.021 176.600 0.030 0.000 1.049 65 K CA 1.725 58.019 56.287 0.012 0.000 0.931 65 K CB -0.219 32.287 32.500 0.011 0.000 0.714 65 K HN 0.302 nan 8.250 nan 0.000 0.440 66 K N 0.284 120.691 120.400 0.012 0.000 2.026 66 K HA -0.117 4.203 4.320 0.000 0.000 0.208 66 K C 1.888 178.501 176.600 0.022 0.000 1.048 66 K CA 1.538 57.843 56.287 0.029 0.000 0.929 66 K CB -0.060 32.471 32.500 0.052 0.000 0.713 66 K HN 0.020 nan 8.250 nan 0.000 0.439 67 V N 1.468 121.331 119.914 -0.085 0.000 2.295 67 V HA -0.243 3.877 4.120 0.000 0.000 0.246 67 V C 2.291 178.455 176.094 0.116 0.000 1.049 67 V CA 1.586 63.878 62.300 -0.014 0.000 1.024 67 V CB -0.334 31.423 31.823 -0.109 0.000 0.648 67 V HN 0.431 nan 8.190 nan 0.000 0.447 68 L N 0.050 121.338 121.223 0.108 0.000 2.313 68 L HA 0.011 4.351 4.340 0.000 0.000 0.214 68 L C 2.387 179.460 176.870 0.338 0.000 1.119 68 L CA 1.404 56.375 54.840 0.219 0.000 0.809 68 L CB -0.897 41.251 42.059 0.147 0.000 0.933 68 L HN 0.483 nan 8.230 nan 0.000 0.449 69 G N -0.494 108.444 108.800 0.230 0.000 2.418 69 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 69 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 69 G C 1.686 176.728 174.900 0.237 0.000 1.158 69 G CA 0.760 45.995 45.100 0.225 0.000 0.771 69 G HN 0.484 nan 8.290 nan 0.000 0.545 70 A N 0.327 123.286 122.820 0.232 0.000 1.898 70 A HA 0.115 4.435 4.320 0.000 0.000 0.216 70 A C 2.149 179.949 177.584 0.359 0.000 1.181 70 A CA 1.452 53.637 52.037 0.247 0.000 0.620 70 A CB -0.550 18.609 19.000 0.265 0.000 0.819 70 A HN 0.383 nan 8.150 nan 0.000 0.442 71 F N 0.954 121.042 119.950 0.230 0.000 2.095 71 F HA -0.206 4.321 4.527 0.000 0.000 0.298 71 F C 2.739 178.592 175.800 0.087 0.000 1.104 71 F CA 2.018 60.129 58.000 0.184 0.000 1.232 71 F CB -0.430 38.620 39.000 0.083 0.000 0.987 71 F HN 0.243 nan 8.300 nan 0.000 0.475 72 S N -0.054 115.855 115.700 0.348 0.000 2.370 72 S HA -0.222 4.248 4.470 0.000 0.000 0.226 72 S C 1.829 176.452 174.600 0.038 0.000 1.033 72 S CA 1.855 60.187 58.200 0.220 0.000 1.011 72 S CB -0.664 62.921 63.200 0.642 0.000 0.852 72 S HN 0.503 nan 8.310 nan 0.000 0.457 73 D N 0.800 121.256 120.400 0.093 0.000 2.123 73 D HA -0.041 4.599 4.640 0.000 0.000 0.196 73 D C 2.075 178.367 176.300 -0.012 0.000 0.992 73 D CA 1.345 55.370 54.000 0.042 0.000 0.833 73 D CB -1.069 39.749 40.800 0.030 0.000 0.954 73 D HN 0.552 nan 8.370 nan 0.000 0.455 74 G N 0.448 109.199 108.800 -0.083 0.000 2.470 74 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 74 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 74 G C 1.604 176.424 174.900 -0.134 0.000 1.121 74 G CA 0.055 45.077 45.100 -0.130 0.000 0.766 74 G HN 0.276 nan 8.290 nan 0.000 0.553 75 L N 0.429 121.474 121.223 -0.296 0.000 2.456 75 L HA 0.061 4.401 4.340 0.000 0.000 0.224 75 L C 2.902 179.619 176.870 -0.255 0.000 1.148 75 L CA 0.529 55.146 54.840 -0.372 0.000 0.825 75 L CB -0.108 41.606 42.059 -0.576 0.000 0.937 75 L HN 0.301 nan 8.230 nan 0.000 0.450 76 A N -1.465 121.218 122.820 -0.228 0.000 2.251 76 A HA -0.026 4.294 4.320 0.000 0.000 0.209 76 A C 0.544 177.755 177.584 -0.622 0.000 1.187 76 A CA 0.381 52.191 52.037 -0.378 0.000 0.823 76 A CB -0.531 18.224 19.000 -0.408 0.000 0.846 76 A HN 0.491 nan 8.150 nan 0.000 0.486 77 H N -1.320 117.662 119.070 -0.146 0.000 2.676 77 H HA 0.281 4.837 4.556 0.000 0.000 0.238 77 H C 0.653 175.913 175.328 -0.113 0.000 1.276 77 H CA -0.525 55.447 56.048 -0.127 0.000 0.983 77 H CB 0.507 30.175 29.762 -0.156 0.000 2.000 77 H HN 0.162 nan 8.280 nan 0.000 0.584 78 L N 0.499 121.679 121.223 -0.071 0.000 2.191 78 L HA -0.100 4.240 4.340 0.000 0.000 0.212 78 L C 1.076 177.921 176.870 -0.041 0.000 1.103 78 L CA 1.560 56.349 54.840 -0.085 0.000 0.769 78 L CB -0.164 41.812 42.059 -0.139 0.000 0.908 78 L HN 0.441 nan 8.230 nan 0.000 0.438 79 D N -1.567 118.824 120.400 -0.016 0.000 2.340 79 D HA -0.006 4.634 4.640 0.000 0.000 0.220 79 D C 0.673 176.983 176.300 0.016 0.000 1.039 79 D CA 0.342 54.352 54.000 0.017 0.000 0.866 79 D CB 0.073 40.888 40.800 0.025 0.000 0.913 79 D HN 0.196 nan 8.370 nan 0.000 0.523 80 N N 0.155 118.866 118.700 0.018 0.000 2.628 80 N HA 0.113 4.853 4.740 0.000 0.000 0.299 80 N C 0.849 176.357 175.510 -0.004 0.000 1.834 80 N CA -0.022 53.030 53.050 0.003 0.000 0.871 80 N CB 0.008 38.501 38.487 0.009 0.000 1.377 80 N HN -0.089 nan 8.380 nan 0.000 0.493 81 L N 0.128 121.363 121.223 0.019 0.000 2.046 81 L HA -0.083 4.257 4.340 0.000 0.000 0.208 81 L C 1.972 178.918 176.870 0.126 0.000 1.077 81 L CA 1.139 56.042 54.840 0.105 0.000 0.747 81 L CB -0.131 41.988 42.059 0.101 0.000 0.896 81 L HN 0.246 nan 8.230 nan 0.000 0.432 82 K N 0.001 120.388 120.400 -0.022 0.000 2.057 82 K HA -0.118 4.202 4.320 0.000 0.000 0.207 82 K C 2.150 178.777 176.600 0.045 0.000 1.049 82 K CA 1.327 57.530 56.287 -0.139 0.000 0.931 82 K CB -0.493 31.657 32.500 -0.583 0.000 0.714 82 K HN 0.398 nan 8.250 nan 0.000 0.440 83 G N 0.204 108.997 108.800 -0.012 0.000 2.404 83 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 83 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 83 G C 1.564 176.426 174.900 -0.064 0.000 1.174 83 G CA 1.228 46.325 45.100 -0.006 0.000 0.780 83 G HN 0.269 nan 8.290 nan 0.000 0.537 84 T N -0.199 114.256 114.554 -0.165 0.000 2.867 84 T HA 0.008 4.358 4.350 0.000 0.000 0.268 84 T C 1.603 176.037 174.700 -0.442 0.000 1.057 84 T CA 0.699 62.560 62.100 -0.398 0.000 1.136 84 T CB -0.242 68.254 68.868 -0.620 0.000 0.874 84 T HN 0.179 nan 8.240 nan 0.000 0.466 85 F N 0.580 120.501 119.950 -0.047 0.000 2.727 85 F HA 0.511 5.038 4.527 0.000 0.000 0.302 85 F C 2.018 177.839 175.800 0.034 0.000 1.097 85 F CA -0.206 57.779 58.000 -0.024 0.000 1.330 85 F CB -0.398 38.568 39.000 -0.058 0.000 1.084 85 F HN 0.131 nan 8.300 nan 0.000 0.578 86 A N -0.021 122.916 122.820 0.196 0.000 1.892 86 A HA -0.222 4.098 4.320 0.000 0.000 0.218 86 A C 2.345 179.967 177.584 0.063 0.000 1.188 86 A CA 2.582 54.709 52.037 0.151 0.000 0.631 86 A CB -1.215 17.869 19.000 0.141 0.000 0.822 86 A HN 0.294 nan 8.150 nan 0.000 0.447 87 T N 0.205 114.784 114.554 0.043 0.000 2.720 87 T HA -0.106 4.244 4.350 0.000 0.000 0.268 87 T C 1.776 176.522 174.700 0.076 0.000 1.037 87 T CA 1.532 63.651 62.100 0.033 0.000 1.144 87 T CB -0.344 68.528 68.868 0.007 0.000 0.864 87 T HN 0.361 nan 8.240 nan 0.000 0.444 88 L N 0.504 121.808 121.223 0.135 0.000 2.156 88 L HA -0.048 4.293 4.340 0.000 0.000 0.208 88 L C 2.834 179.872 176.870 0.279 0.000 1.095 88 L CA 0.774 55.757 54.840 0.237 0.000 0.770 88 L CB -0.452 41.786 42.059 0.298 0.000 0.914 88 L HN 0.278 nan 8.230 nan 0.000 0.439 89 S N -0.038 115.763 115.700 0.168 0.000 2.353 89 S HA -0.291 4.179 4.470 0.000 0.000 0.222 89 S C 1.953 176.597 174.600 0.073 0.000 1.035 89 S CA 1.952 60.248 58.200 0.161 0.000 1.025 89 S CB -0.132 63.126 63.200 0.096 0.000 0.902 89 S HN 0.486 nan 8.310 nan 0.000 0.440 90 E N -0.130 120.076 120.200 0.010 0.000 2.085 90 E HA -0.185 4.165 4.350 0.000 0.000 0.194 90 E C 2.136 178.703 176.600 -0.055 0.000 0.994 90 E CA 1.366 57.739 56.400 -0.046 0.000 0.801 90 E CB -0.298 29.386 29.700 -0.027 0.000 0.743 90 E HN 0.513 nan 8.360 nan 0.000 0.453 91 L N 0.365 121.592 121.223 0.007 0.000 2.017 91 L HA -0.173 4.167 4.340 0.000 0.000 0.208 91 L C 2.020 178.838 176.870 -0.087 0.000 1.073 91 L CA 2.081 56.898 54.840 -0.038 0.000 0.745 91 L CB -0.407 41.643 42.059 -0.016 0.000 0.894 91 L HN 0.187 nan 8.230 nan 0.000 0.432 92 H N -2.198 116.870 119.070 -0.004 0.000 2.423 92 H HA -0.148 4.408 4.556 0.000 0.000 0.297 92 H C 2.326 177.604 175.328 -0.083 0.000 1.075 92 H CA 1.593 57.687 56.048 0.076 0.000 1.342 92 H CB -0.484 29.522 29.762 0.406 0.000 1.395 92 H HN 0.547 nan 8.280 nan 0.000 0.530 93 C N 0.434 119.519 119.300 -0.357 0.000 2.541 93 C HA -0.113 4.347 4.460 0.000 0.000 0.282 93 C C 2.254 177.037 174.990 -0.345 0.000 1.263 93 C CA 1.284 59.858 59.018 -0.741 0.000 1.709 93 C CB -0.474 26.519 27.740 -1.244 0.000 2.097 93 C HN 0.551 nan 8.230 nan 0.000 0.480 94 D N 0.030 120.271 120.400 -0.265 0.000 2.162 94 D HA -0.025 4.615 4.640 0.000 0.000 0.203 94 D C 2.181 178.309 176.300 -0.287 0.000 0.967 94 D CA 1.203 55.100 54.000 -0.171 0.000 0.840 94 D CB -0.241 40.528 40.800 -0.052 0.000 0.972 94 D HN 0.412 nan 8.370 nan 0.000 0.482 95 K N -0.409 119.793 120.400 -0.329 0.000 2.262 95 K HA 0.273 4.593 4.320 0.000 0.000 0.200 95 K C 1.958 178.244 176.600 -0.524 0.000 1.058 95 K CA 0.251 56.332 56.287 -0.343 0.000 0.974 95 K CB 0.140 32.530 32.500 -0.182 0.000 0.910 95 K HN 0.029 nan 8.250 nan 0.000 0.484 96 L N 0.005 120.970 121.223 -0.430 0.000 2.477 96 L HA 0.124 4.464 4.340 0.000 0.000 0.220 96 L C -0.370 176.414 176.870 -0.142 0.000 1.106 96 L CA -0.005 54.669 54.840 -0.277 0.000 0.851 96 L CB -0.341 41.575 42.059 -0.239 0.000 0.994 96 L HN 0.365 nan 8.230 nan 0.000 0.462 97 H N -0.773 118.329 119.070 0.053 0.000 2.756 97 H HA -0.105 4.451 4.556 0.000 0.000 0.315 97 H C -0.357 175.106 175.328 0.224 0.000 1.210 97 H CA 0.144 56.265 56.048 0.120 0.000 1.150 97 H CB -2.119 27.706 29.762 0.104 0.000 1.463 97 H HN 0.075 nan 8.280 nan 0.000 0.427 98 V N 1.606 121.633 119.914 0.187 0.000 2.364 98 V HA 0.039 4.159 4.120 0.000 0.000 0.272 98 V C 0.965 177.064 176.094 0.008 0.000 1.036 98 V CA -0.621 61.618 62.300 -0.102 0.000 0.880 98 V CB 1.734 33.321 31.823 -0.394 0.000 0.991 98 V HN 0.303 nan 8.190 nan 0.000 0.460 99 D N 7.743 128.170 120.400 0.045 0.000 2.531 99 D HA 0.037 4.677 4.640 0.000 0.000 0.239 99 D C -1.510 174.520 176.300 -0.450 0.000 1.144 99 D CA -1.452 52.494 54.000 -0.090 0.000 0.869 99 D CB 1.748 42.565 40.800 0.029 0.000 1.160 99 D HN 0.241 nan 8.370 nan 0.000 0.484 100 P HA -0.140 nan 4.420 nan 0.000 0.223 100 P C 0.923 177.953 177.300 -0.450 0.000 1.144 100 P CA 0.793 63.467 63.100 -0.710 0.000 0.783 100 P CB 0.265 31.684 31.700 -0.469 0.000 0.771 101 E N 0.464 120.496 120.200 -0.280 0.000 2.209 101 E HA -0.212 4.138 4.350 0.000 0.000 0.196 101 E C 1.480 177.977 176.600 -0.173 0.000 0.993 101 E CA 1.559 57.868 56.400 -0.151 0.000 0.819 101 E CB -1.072 28.588 29.700 -0.067 0.000 0.745 101 E HN 0.260 nan 8.360 nan 0.000 0.477 102 N N -0.915 117.612 118.700 -0.288 0.000 2.149 102 N HA -0.150 4.590 4.740 0.000 0.000 0.188 102 N C 1.163 176.562 175.510 -0.185 0.000 1.019 102 N CA 1.492 54.393 53.050 -0.249 0.000 0.857 102 N CB -0.243 38.047 38.487 -0.330 0.000 0.997 102 N HN 0.174 nan 8.380 nan 0.000 0.426 103 F N 0.977 120.877 119.950 -0.084 0.000 2.186 103 F HA 0.020 4.547 4.527 0.000 0.000 0.299 103 F C 2.166 177.921 175.800 -0.074 0.000 1.090 103 F CA 0.737 58.679 58.000 -0.096 0.000 1.307 103 F CB -0.568 38.348 39.000 -0.141 0.000 1.019 103 F HN -0.041 nan 8.300 nan 0.000 0.489 104 R N 0.288 120.834 120.500 0.076 0.000 2.075 104 R HA -0.089 4.251 4.340 0.000 0.000 0.232 104 R C 2.235 178.524 176.300 -0.020 0.000 1.126 104 R CA 1.263 57.379 56.100 0.027 0.000 0.963 104 R CB -0.785 29.514 30.300 -0.002 0.000 0.858 104 R HN 0.305 nan 8.270 nan 0.000 0.435 105 L N 0.509 121.678 121.223 -0.090 0.000 2.017 105 L HA -0.196 4.144 4.340 0.000 0.000 0.208 105 L C 2.461 179.298 176.870 -0.056 0.000 1.073 105 L CA 0.787 55.511 54.840 -0.194 0.000 0.745 105 L CB -0.480 41.341 42.059 -0.397 0.000 0.894 105 L HN 0.174 nan 8.230 nan 0.000 0.432 106 L N 0.332 121.554 121.223 -0.002 0.000 2.042 106 L HA -0.115 4.226 4.340 0.000 0.000 0.210 106 L C 2.362 179.242 176.870 0.017 0.000 1.076 106 L CA 2.143 57.003 54.840 0.033 0.000 0.749 106 L CB -1.035 41.063 42.059 0.065 0.000 0.893 106 L HN 0.157 nan 8.230 nan 0.000 0.432 107 G N -0.855 107.963 108.800 0.031 0.000 2.440 107 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 107 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 107 G C 1.446 176.381 174.900 0.058 0.000 1.154 107 G CA 0.862 45.986 45.100 0.040 0.000 0.767 107 G HN 0.453 nan 8.290 nan 0.000 0.552 108 N N 0.377 119.113 118.700 0.059 0.000 2.120 108 N HA -0.101 4.640 4.740 0.000 0.000 0.188 108 N C 2.345 177.907 175.510 0.086 0.000 1.024 108 N CA 1.169 54.268 53.050 0.082 0.000 0.852 108 N CB -0.582 37.952 38.487 0.077 0.000 1.003 108 N HN 0.199 nan 8.380 nan 0.000 0.424 109 V N 1.432 121.397 119.914 0.085 0.000 2.343 109 V HA -0.167 3.953 4.120 0.000 0.000 0.247 109 V C 2.373 178.472 176.094 0.009 0.000 1.051 109 V CA 0.976 63.316 62.300 0.067 0.000 1.036 109 V CB -0.563 31.312 31.823 0.086 0.000 0.654 109 V HN 0.197 nan 8.190 nan 0.000 0.451 110 L N 0.153 121.368 121.223 -0.013 0.000 2.042 110 L HA -0.139 4.201 4.340 0.000 0.000 0.210 110 L C 2.367 179.207 176.870 -0.050 0.000 1.076 110 L CA 1.918 56.723 54.840 -0.057 0.000 0.749 110 L CB -0.583 41.400 42.059 -0.125 0.000 0.893 110 L HN 0.130 nan 8.230 nan 0.000 0.432 111 V N -1.060 118.866 119.914 0.020 0.000 2.332 111 V HA -0.374 3.746 4.120 0.000 0.000 0.248 111 V C 2.654 178.699 176.094 -0.083 0.000 1.055 111 V CA 1.943 64.272 62.300 0.048 0.000 1.038 111 V CB -0.913 31.038 31.823 0.215 0.000 0.651 111 V HN 0.668 nan 8.190 nan 0.000 0.450 112 C N -0.735 118.552 119.300 -0.022 0.000 2.429 112 C HA -0.110 4.351 4.460 0.000 0.000 0.277 112 C C 2.748 177.688 174.990 -0.083 0.000 1.262 112 C CA 0.890 59.883 59.018 -0.041 0.000 1.733 112 C CB -0.860 26.871 27.740 -0.014 0.000 2.010 112 C HN 0.451 nan 8.230 nan 0.000 0.483 113 V N 0.803 120.667 119.914 -0.083 0.000 2.427 113 V HA -0.179 3.941 4.120 0.000 0.000 0.248 113 V C 2.300 178.316 176.094 -0.130 0.000 1.051 113 V CA 1.677 63.942 62.300 -0.058 0.000 1.048 113 V CB -0.547 31.236 31.823 -0.066 0.000 0.666 113 V HN 0.553 nan 8.190 nan 0.000 0.456 114 L N 0.089 121.149 121.223 -0.272 0.000 2.056 114 L HA -0.132 4.208 4.340 0.000 0.000 0.207 114 L C 2.765 179.310 176.870 -0.543 0.000 1.078 114 L CA 1.542 56.152 54.840 -0.383 0.000 0.749 114 L CB -0.851 40.852 42.059 -0.593 0.000 0.901 114 L HN 0.349 nan 8.230 nan 0.000 0.433 115 A N -0.543 121.783 122.820 -0.824 0.000 1.908 115 A HA -0.311 4.009 4.320 0.000 0.000 0.218 115 A C 2.170 179.739 177.584 -0.024 0.000 1.181 115 A CA 2.064 53.874 52.037 -0.379 0.000 0.627 115 A CB -0.844 18.096 19.000 -0.099 0.000 0.818 115 A HN 0.486 nan 8.150 nan 0.000 0.445 116 H N -1.115 117.873 119.070 -0.137 0.000 2.353 116 H HA -0.165 4.391 4.556 0.000 0.000 0.300 116 H C 1.995 177.262 175.328 -0.101 0.000 1.090 116 H CA 2.091 58.086 56.048 -0.088 0.000 1.327 116 H CB -0.430 29.281 29.762 -0.085 0.000 1.383 116 H HN 0.715 nan 8.280 nan 0.000 0.508 117 H N -1.064 117.845 119.070 -0.269 0.000 2.372 117 H HA -0.087 4.469 4.556 0.000 0.000 0.301 117 H C 1.261 176.328 175.328 -0.435 0.000 1.065 117 H CA 1.438 57.199 56.048 -0.479 0.000 1.364 117 H CB -0.134 29.229 29.762 -0.665 0.000 1.406 117 H HN 0.347 nan 8.280 nan 0.000 0.521 118 F N 0.415 120.292 119.950 -0.122 0.000 2.664 118 F HA 0.170 4.697 4.527 0.000 0.000 0.296 118 F C 2.044 177.825 175.800 -0.033 0.000 1.125 118 F CA 0.775 58.729 58.000 -0.077 0.000 1.444 118 F CB -0.155 38.898 39.000 0.088 0.000 1.114 118 F HN 0.418 nan 8.300 nan 0.000 0.576 119 G N 0.752 109.636 108.800 0.140 0.000 2.611 119 G HA2 -0.453 3.507 3.960 0.000 0.000 0.301 119 G HA3 -0.453 3.507 3.960 0.000 0.000 0.301 119 G C 1.214 176.220 174.900 0.177 0.000 1.233 119 G CA 0.638 45.809 45.100 0.118 0.000 0.993 119 G HN 0.254 nan 8.290 nan 0.000 0.553 120 K N 0.739 121.211 120.400 0.120 0.000 2.281 120 K HA -0.059 4.261 4.320 0.000 0.000 0.203 120 K C 2.412 179.083 176.600 0.119 0.000 1.046 120 K CA 1.710 58.061 56.287 0.107 0.000 0.938 120 K CB -0.114 32.426 32.500 0.066 0.000 0.737 120 K HN 0.573 nan 8.250 nan 0.000 0.458 121 E N -0.270 120.021 120.200 0.152 0.000 2.268 121 E HA -0.153 4.197 4.350 0.000 0.000 0.195 121 E C -0.076 176.607 176.600 0.137 0.000 0.995 121 E CA 0.314 56.791 56.400 0.129 0.000 0.836 121 E CB 0.084 29.876 29.700 0.153 0.000 0.763 121 E HN 0.146 nan 8.360 nan 0.000 0.491 122 F N 3.004 122.987 119.950 0.056 0.000 2.659 122 F HA 0.096 4.623 4.527 0.000 0.000 0.360 122 F C 0.147 175.973 175.800 0.044 0.000 1.218 122 F CA -0.239 57.783 58.000 0.037 0.000 1.317 122 F CB -0.547 38.516 39.000 0.104 0.000 1.697 122 F HN -0.154 nan 8.300 nan 0.000 0.637 123 T N 1.262 115.748 114.554 -0.114 0.000 2.802 123 T HA 0.146 4.496 4.350 0.000 0.000 0.305 123 T C -1.522 173.061 174.700 -0.194 0.000 1.053 123 T CA -1.302 60.740 62.100 -0.097 0.000 1.058 123 T CB 0.876 69.704 68.868 -0.067 0.000 0.988 123 T HN 0.147 nan 8.240 nan 0.000 0.539 124 P HA -0.032 nan 4.420 nan 0.000 0.215 124 P C -1.444 175.784 177.300 -0.120 0.000 1.157 124 P CA 1.293 64.335 63.100 -0.096 0.000 0.874 124 P CB -1.201 30.477 31.700 -0.037 0.000 0.790 125 P HA -0.107 nan 4.420 nan 0.000 0.217 125 P C 1.611 178.840 177.300 -0.117 0.000 1.150 125 P CA 1.054 64.102 63.100 -0.087 0.000 0.832 125 P CB -0.483 31.180 31.700 -0.062 0.000 0.787 126 V N 0.063 119.869 119.914 -0.179 0.000 2.295 126 V HA -0.277 3.843 4.120 0.000 0.000 0.246 126 V C 2.749 178.667 176.094 -0.292 0.000 1.049 126 V CA 1.958 64.139 62.300 -0.198 0.000 1.024 126 V CB -1.293 30.380 31.823 -0.250 0.000 0.648 126 V HN 0.190 nan 8.190 nan 0.000 0.447 127 Q N 0.086 119.501 119.800 -0.642 0.000 2.061 127 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 127 Q C 2.259 178.231 176.000 -0.047 0.000 0.984 127 Q CA 2.264 57.778 55.803 -0.482 0.000 0.846 127 Q CB -0.315 28.223 28.738 -0.334 0.000 0.902 127 Q HN 0.624 nan 8.270 nan 0.000 0.421 128 A N 0.778 123.559 122.820 -0.064 0.000 1.908 128 A HA -0.163 4.157 4.320 0.000 0.000 0.218 128 A C 2.298 179.881 177.584 -0.001 0.000 1.181 128 A CA 1.870 53.900 52.037 -0.012 0.000 0.627 128 A CB -1.033 17.949 19.000 -0.030 0.000 0.818 128 A HN 0.595 nan 8.150 nan 0.000 0.445 129 A N -1.619 121.186 122.820 -0.026 0.000 1.902 129 A HA -0.099 4.221 4.320 0.000 0.000 0.217 129 A C 2.099 179.625 177.584 -0.095 0.000 1.181 129 A CA 1.595 53.584 52.037 -0.081 0.000 0.623 129 A CB -0.794 18.134 19.000 -0.120 0.000 0.818 129 A HN 0.590 nan 8.150 nan 0.000 0.443 130 Y N 0.091 120.421 120.300 0.051 0.000 2.293 130 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 130 Y C 2.832 178.817 175.900 0.143 0.000 1.137 130 Y CA 1.567 59.760 58.100 0.155 0.000 1.202 130 Y CB -0.016 38.633 38.460 0.316 0.000 0.990 130 Y HN 0.318 nan 8.280 nan 0.000 0.537 131 Q N 0.512 120.448 119.800 0.226 0.000 2.084 131 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 131 Q C 2.080 178.135 176.000 0.091 0.000 0.978 131 Q CA 1.295 57.192 55.803 0.156 0.000 0.844 131 Q CB -0.278 28.529 28.738 0.115 0.000 0.898 131 Q HN 0.491 nan 8.270 nan 0.000 0.426 132 K N 0.103 120.527 120.400 0.039 0.000 2.032 132 K HA -0.110 4.210 4.320 0.000 0.000 0.209 132 K C 2.223 178.815 176.600 -0.014 0.000 1.048 132 K CA 1.273 57.558 56.287 -0.003 0.000 0.927 132 K CB -0.168 32.304 32.500 -0.046 0.000 0.712 132 K HN 0.030 nan 8.250 nan 0.000 0.441 133 V N 1.477 121.370 119.914 -0.034 0.000 2.295 133 V HA -0.226 3.894 4.120 0.000 0.000 0.246 133 V C 2.448 178.574 176.094 0.052 0.000 1.049 133 V CA 1.967 64.234 62.300 -0.055 0.000 1.024 133 V CB -0.533 31.200 31.823 -0.150 0.000 0.648 133 V HN 0.244 nan 8.190 nan 0.000 0.447 134 V N -0.794 119.223 119.914 0.172 0.000 2.427 134 V HA -0.111 4.010 4.120 0.000 0.000 0.248 134 V C 2.470 178.622 176.094 0.096 0.000 1.051 134 V CA 1.813 64.240 62.300 0.210 0.000 1.048 134 V CB -1.358 30.594 31.823 0.216 0.000 0.666 134 V HN 0.379 nan 8.190 nan 0.000 0.456 135 A N 1.508 124.368 122.820 0.067 0.000 1.902 135 A HA 0.033 4.353 4.320 0.000 0.000 0.217 135 A C 2.421 180.007 177.584 0.003 0.000 1.181 135 A CA 2.092 54.150 52.037 0.035 0.000 0.623 135 A CB -1.565 17.454 19.000 0.032 0.000 0.818 135 A HN 0.714 nan 8.150 nan 0.000 0.443 136 G N -0.637 108.155 108.800 -0.014 0.000 2.418 136 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 136 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 136 G C 1.505 176.355 174.900 -0.083 0.000 1.158 136 G CA 1.280 46.355 45.100 -0.042 0.000 0.771 136 G HN 0.327 nan 8.290 nan 0.000 0.545 137 V N 1.460 121.300 119.914 -0.125 0.000 2.358 137 V HA -0.089 4.031 4.120 0.000 0.000 0.246 137 V C 3.311 179.211 176.094 -0.323 0.000 1.047 137 V CA 1.944 64.059 62.300 -0.309 0.000 1.035 137 V CB -0.802 30.831 31.823 -0.317 0.000 0.658 137 V HN 0.473 nan 8.190 nan 0.000 0.452 138 A N 0.366 123.102 122.820 -0.140 0.000 1.902 138 A HA -0.276 4.044 4.320 0.000 0.000 0.217 138 A C 2.048 179.611 177.584 -0.035 0.000 1.181 138 A CA 2.308 54.308 52.037 -0.063 0.000 0.623 138 A CB -0.895 18.144 19.000 0.065 0.000 0.818 138 A HN 0.687 nan 8.150 nan 0.000 0.443 139 N N 0.008 118.695 118.700 -0.021 0.000 2.104 139 N HA -0.104 4.636 4.740 0.000 0.000 0.190 139 N C 1.950 177.484 175.510 0.040 0.000 1.024 139 N CA 1.032 54.091 53.050 0.014 0.000 0.853 139 N CB -0.243 38.246 38.487 0.003 0.000 1.008 139 N HN 0.514 nan 8.380 nan 0.000 0.424 140 A N 1.140 123.950 122.820 -0.018 0.000 1.898 140 A HA -0.058 4.262 4.320 0.000 0.000 0.216 140 A C 2.093 179.769 177.584 0.155 0.000 1.181 140 A CA 0.975 53.060 52.037 0.080 0.000 0.620 140 A CB -0.611 18.423 19.000 0.057 0.000 0.819 140 A HN 0.181 nan 8.150 nan 0.000 0.442 141 L N -0.958 120.165 121.223 -0.168 0.000 2.275 141 L HA -0.107 4.233 4.340 0.000 0.000 0.215 141 L C 2.811 179.713 176.870 0.053 0.000 1.119 141 L CA 0.759 55.410 54.840 -0.315 0.000 0.790 141 L CB -0.275 41.050 42.059 -1.224 0.000 0.919 141 L HN 0.440 nan 8.230 nan 0.000 0.443 142 A N -0.732 122.162 122.820 0.123 0.000 2.123 142 A HA -0.157 4.163 4.320 0.000 0.000 0.214 142 A C 2.155 179.903 177.584 0.273 0.000 1.152 142 A CA 0.729 52.846 52.037 0.133 0.000 0.728 142 A CB -0.651 18.372 19.000 0.037 0.000 0.814 142 A HN 0.595 nan 8.150 nan 0.000 0.464 143 H N -0.689 118.487 119.070 0.177 0.000 2.524 143 H HA 0.116 4.672 4.556 0.000 0.000 0.282 143 H C 0.491 175.936 175.328 0.195 0.000 1.016 143 H CA 1.251 57.390 56.048 0.152 0.000 1.270 143 H CB -0.012 29.804 29.762 0.090 0.000 1.394 143 H HN 0.226 nan 8.280 nan 0.000 0.568 144 K N 0.734 121.017 120.400 -0.196 0.000 2.387 144 K HA 0.041 4.361 4.320 0.000 0.000 0.198 144 K C -0.484 176.195 176.600 0.130 0.000 1.022 144 K CA -0.347 55.862 56.287 -0.130 0.000 1.128 144 K CB -0.098 32.275 32.500 -0.211 0.000 0.853 144 K HN 0.221 nan 8.250 nan 0.000 0.523 145 Y N 1.904 122.247 120.300 0.073 0.000 2.425 145 Y HA 0.001 4.552 4.550 0.000 0.000 0.331 145 Y C 1.100 177.086 175.900 0.144 0.000 1.157 145 Y CA 0.177 58.338 58.100 0.101 0.000 1.372 145 Y CB 0.379 38.884 38.460 0.075 0.000 1.253 145 Y HN 0.280 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.134 119.070 0.106 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.091 56.048 0.072 0.000 1.023 146 H CB 0.000 29.777 29.762 0.025 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496