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 1v7n_1_V DATA FIRST_RESID 7 DATA SEQUENCE cDLRVLSKLL RDSHVLHSRL SQcPEVHPLP TPVLLPAVDF SLGEWKTQME DATA SEQUENCE ETKAQDILGA VTLLLEGVMA ARGQLGPTcL SSLLGQLSGQ VRLLLGALQS DATA SEQUENCE LLGTQLPPRG RTTAHKDPNA IFLSFQHLLR GKVRFLMLVG GSTLc 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 7 c HA 0.000 nan 4.570 nan 0.000 0.325 7 c C 0.000 174.096 174.090 0.009 0.000 1.270 7 c CA 0.000 56.335 56.329 0.009 0.000 1.963 7 c CB 0.000 42.515 42.510 0.009 0.000 2.134 8 D N 3.036 123.443 120.400 0.011 0.000 2.264 8 D HA 0.401 5.041 4.640 -0.000 0.000 0.249 8 D C 0.510 176.817 176.300 0.012 0.000 1.070 8 D CA -0.372 53.635 54.000 0.011 0.000 0.912 8 D CB 1.319 42.127 40.800 0.013 0.000 1.193 8 D HN 0.519 nan 8.370 nan 0.000 0.427 9 L N 1.121 122.350 121.223 0.009 0.000 2.808 9 L HA 0.140 4.480 4.340 -0.000 0.000 0.246 9 L C 2.372 179.247 176.870 0.008 0.000 1.153 9 L CA -0.001 54.844 54.840 0.009 0.000 0.956 9 L CB 0.024 42.087 42.059 0.005 0.000 1.270 9 L HN 0.483 nan 8.230 nan 0.000 0.528 10 R N 0.120 120.625 120.500 0.010 0.000 2.153 10 R HA -0.220 4.120 4.340 -0.000 0.000 0.252 10 R C 1.866 178.175 176.300 0.014 0.000 1.158 10 R CA 2.425 58.532 56.100 0.011 0.000 0.975 10 R CB -2.343 27.965 30.300 0.013 0.000 0.871 10 R HN 0.497 nan 8.270 nan 0.000 0.450 11 V N -0.583 119.340 119.914 0.016 0.000 2.250 11 V HA -0.324 3.796 4.120 -0.000 0.000 0.240 11 V C 2.390 178.493 176.094 0.014 0.000 1.025 11 V CA 2.348 64.660 62.300 0.020 0.000 0.999 11 V CB -1.269 30.568 31.823 0.023 0.000 0.646 11 V HN 0.605 nan 8.190 nan 0.000 0.470 12 L N 0.353 121.581 121.223 0.008 0.000 2.010 12 L HA -0.225 4.115 4.340 -0.000 0.000 0.219 12 L C 2.654 179.519 176.870 -0.009 0.000 1.077 12 L CA 2.785 57.620 54.840 -0.009 0.000 0.773 12 L CB -0.708 41.346 42.059 -0.008 0.000 0.892 12 L HN 0.575 nan 8.230 nan 0.000 0.436 13 S N -0.283 115.418 115.700 0.001 0.000 2.359 13 S HA -0.282 4.188 4.470 -0.000 0.000 0.223 13 S C 2.313 176.921 174.600 0.014 0.000 1.039 13 S CA 2.180 60.383 58.200 0.005 0.000 1.042 13 S CB -0.527 62.675 63.200 0.004 0.000 0.915 13 S HN 0.676 nan 8.310 nan 0.000 0.439 14 K N 1.240 121.651 120.400 0.017 0.000 2.103 14 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 14 K C 1.920 178.542 176.600 0.036 0.000 1.048 14 K CA 1.444 57.748 56.287 0.028 0.000 0.930 14 K CB -1.129 31.389 32.500 0.030 0.000 0.716 14 K HN 0.199 nan 8.250 nan 0.000 0.444 15 L N 0.652 121.888 121.223 0.022 0.000 1.961 15 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 15 L C 2.519 179.386 176.870 -0.005 0.000 1.072 15 L CA 1.553 56.402 54.840 0.016 0.000 0.749 15 L CB -1.186 40.850 42.059 -0.040 0.000 0.889 15 L HN 0.465 nan 8.230 nan 0.000 0.432 16 L N 0.157 121.352 121.223 -0.047 0.000 2.056 16 L HA -0.373 3.967 4.340 -0.000 0.000 0.237 16 L C 2.966 179.915 176.870 0.132 0.000 1.106 16 L CA 2.545 57.387 54.840 0.004 0.000 0.829 16 L CB -0.505 41.583 42.059 0.048 0.000 0.924 16 L HN 0.485 nan 8.230 nan 0.000 0.447 17 R N -0.687 119.890 120.500 0.129 0.000 2.092 17 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 17 R C 1.709 178.096 176.300 0.145 0.000 1.119 17 R CA 1.569 57.760 56.100 0.152 0.000 0.970 17 R CB -1.150 29.195 30.300 0.075 0.000 0.864 17 R HN 0.495 nan 8.270 nan 0.000 0.440 18 D N 1.206 121.672 120.400 0.110 0.000 2.133 18 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 18 D C 1.895 178.290 176.300 0.159 0.000 0.997 18 D CA 1.685 55.756 54.000 0.118 0.000 0.840 18 D CB 0.015 40.878 40.800 0.105 0.000 0.947 18 D HN 0.249 nan 8.370 nan 0.000 0.452 19 S N -0.269 115.530 115.700 0.166 0.000 2.354 19 S HA -0.209 4.260 4.470 -0.000 0.000 0.219 19 S C 1.940 176.653 174.600 0.187 0.000 1.035 19 S CA 1.126 59.454 58.200 0.213 0.000 1.037 19 S CB -0.399 62.872 63.200 0.118 0.000 0.956 19 S HN 0.309 nan 8.310 nan 0.000 0.428 20 H N 0.497 119.658 119.070 0.152 0.000 2.325 20 H HA -0.109 4.446 4.556 -0.000 0.000 0.293 20 H C 2.336 177.705 175.328 0.068 0.000 1.106 20 H CA 1.868 57.978 56.048 0.105 0.000 1.247 20 H CB -0.916 28.871 29.762 0.041 0.000 1.359 20 H HN 0.291 nan 8.280 nan 0.000 0.488 21 V N 1.420 121.443 119.914 0.182 0.000 2.324 21 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 21 V C 2.858 178.999 176.094 0.079 0.000 1.060 21 V CA 1.493 63.855 62.300 0.103 0.000 1.042 21 V CB -0.693 31.185 31.823 0.092 0.000 0.650 21 V HN 0.248 nan 8.190 nan 0.000 0.450 22 L N -0.899 120.395 121.223 0.119 0.000 1.932 22 L HA -0.271 4.068 4.340 -0.000 0.000 0.217 22 L C 2.475 179.263 176.870 -0.136 0.000 1.077 22 L CA 2.524 57.413 54.840 0.082 0.000 0.765 22 L CB -1.172 41.064 42.059 0.296 0.000 0.888 22 L HN 0.441 nan 8.230 nan 0.000 0.433 23 H N -0.042 118.810 119.070 -0.364 0.000 2.312 23 H HA -0.289 4.267 4.556 -0.000 0.000 0.285 23 H C 2.407 177.534 175.328 -0.334 0.000 1.120 23 H CA 2.064 57.764 56.048 -0.581 0.000 1.179 23 H CB 0.151 29.782 29.762 -0.219 0.000 1.349 23 H HN 0.362 nan 8.280 nan 0.000 0.473 24 S N 0.603 116.303 115.700 0.000 0.000 2.359 24 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 24 S C 1.894 176.470 174.600 -0.039 0.000 1.038 24 S CA 1.534 59.711 58.200 -0.038 0.000 1.051 24 S CB -0.373 62.809 63.200 -0.030 0.000 0.944 24 S HN 0.486 nan 8.310 nan 0.000 0.433 25 R N 0.710 121.182 120.500 -0.047 0.000 2.332 25 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 25 R C 2.159 178.424 176.300 -0.059 0.000 1.160 25 R CA 0.924 57.000 56.100 -0.041 0.000 1.020 25 R CB -0.624 29.663 30.300 -0.022 0.000 0.859 25 R HN 0.358 nan 8.270 nan 0.000 0.478 26 L N 0.730 121.885 121.223 -0.113 0.000 2.049 26 L HA -0.118 4.222 4.340 -0.000 0.000 0.203 26 L C 2.323 179.168 176.870 -0.041 0.000 1.074 26 L CA 2.037 56.809 54.840 -0.113 0.000 0.749 26 L CB -0.709 41.189 42.059 -0.268 0.000 0.907 26 L HN 0.155 nan 8.230 nan 0.000 0.439 27 S N 0.264 115.957 115.700 -0.012 0.000 2.441 27 S HA -0.327 4.143 4.470 -0.000 0.000 0.249 27 S C 1.016 175.616 174.600 -0.001 0.000 1.097 27 S CA 1.857 60.059 58.200 0.004 0.000 1.080 27 S CB -1.076 62.120 63.200 -0.006 0.000 0.914 27 S HN 0.759 nan 8.310 nan 0.000 0.464 28 Q N 0.053 119.849 119.800 -0.006 0.000 2.831 28 Q HA 0.657 4.996 4.340 -0.000 0.000 0.366 28 Q C -0.820 175.182 176.000 0.003 0.000 0.899 28 Q CA -0.494 55.309 55.803 0.000 0.000 0.987 28 Q CB -0.113 28.625 28.738 -0.001 0.000 1.382 28 Q HN 0.383 nan 8.270 nan 0.000 0.403 29 c N 1.380 119.984 118.600 0.007 0.000 2.335 29 c HA 0.688 5.257 4.570 -0.000 0.000 0.363 29 c C -1.394 172.709 174.090 0.021 0.000 1.198 29 c CA -1.039 55.297 56.329 0.013 0.000 2.279 29 c CB 0.681 43.201 42.510 0.017 0.000 2.334 29 c HN 0.605 nan 8.230 nan 0.000 0.559 30 P HA -0.099 nan 4.420 nan 0.000 0.280 30 P C -0.526 176.800 177.300 0.044 0.000 1.526 30 P CA 0.366 63.481 63.100 0.025 0.000 1.189 30 P CB 0.107 31.817 31.700 0.016 0.000 0.997 31 E N -0.725 119.503 120.200 0.047 0.000 2.672 31 E HA 0.101 4.451 4.350 -0.000 0.000 0.234 31 E C -0.335 176.353 176.600 0.147 0.000 1.162 31 E CA 0.147 56.603 56.400 0.093 0.000 0.952 31 E CB -0.759 28.949 29.700 0.013 0.000 0.987 31 E HN 0.111 nan 8.360 nan 0.000 0.507 32 V N 1.519 121.552 119.914 0.198 0.000 2.394 32 V HA 0.535 4.655 4.120 -0.000 0.000 0.282 32 V C -0.119 176.132 176.094 0.263 0.000 1.031 32 V CA -0.783 61.626 62.300 0.180 0.000 0.881 32 V CB 1.093 32.966 31.823 0.083 0.000 0.982 32 V HN 0.507 nan 8.190 nan 0.000 0.451 33 H N 3.467 122.546 119.070 0.016 0.000 2.960 33 H HA 0.702 5.258 4.556 -0.000 0.000 0.338 33 H C -2.199 173.140 175.328 0.020 0.000 1.261 33 H CA -0.915 55.142 56.048 0.016 0.000 1.136 33 H CB 1.872 31.641 29.762 0.013 0.000 1.875 33 H HN 0.576 nan 8.280 nan 0.000 0.550 34 P HA 0.033 nan 4.420 nan 0.000 0.321 34 P C -0.817 176.530 177.300 0.077 0.000 1.338 34 P CA -0.221 62.923 63.100 0.073 0.000 0.764 34 P CB 0.813 32.542 31.700 0.049 0.000 1.641 35 L N -0.273 120.983 121.223 0.055 0.000 2.346 35 L HA 0.365 4.704 4.340 -0.000 0.000 0.274 35 L C -1.438 175.451 176.870 0.032 0.000 1.007 35 L CA -2.379 52.485 54.840 0.041 0.000 0.818 35 L CB 0.336 42.415 42.059 0.032 0.000 1.284 35 L HN 0.179 nan 8.230 nan 0.000 0.424 36 P HA -0.103 nan 4.420 nan 0.000 0.211 36 P C -0.316 176.991 177.300 0.011 0.000 1.181 36 P CA 1.413 64.523 63.100 0.016 0.000 0.929 36 P CB -0.012 31.694 31.700 0.009 0.000 0.789 37 T N -2.515 112.043 114.554 0.007 0.000 2.779 37 T HA 0.462 4.812 4.350 -0.000 0.000 0.280 37 T C -2.758 171.943 174.700 0.003 0.000 0.987 37 T CA -2.539 59.562 62.100 0.002 0.000 0.966 37 T CB 1.006 69.872 68.868 -0.003 0.000 0.933 37 T HN -0.185 nan 8.240 nan 0.000 0.442 38 P HA 0.029 nan 4.420 nan 0.000 0.263 38 P C -0.604 176.695 177.300 -0.002 0.000 1.162 38 P CA 0.010 63.108 63.100 -0.005 0.000 0.758 38 P CB 0.366 32.051 31.700 -0.025 0.000 0.773 39 V N 4.701 124.623 119.914 0.012 0.000 2.667 39 V HA 0.332 4.452 4.120 -0.000 0.000 0.308 39 V C 0.201 176.309 176.094 0.022 0.000 1.048 39 V CA -0.714 61.592 62.300 0.010 0.000 0.928 39 V CB 1.645 33.471 31.823 0.005 0.000 1.004 39 V HN 0.277 nan 8.190 nan 0.000 0.444 40 L N 5.673 126.902 121.223 0.011 0.000 2.264 40 L HA 0.604 4.943 4.340 -0.000 0.000 0.289 40 L C -0.698 176.192 176.870 0.032 0.000 1.044 40 L CA -0.240 54.613 54.840 0.021 0.000 0.807 40 L CB 0.865 42.925 42.059 0.002 0.000 1.192 40 L HN 0.422 nan 8.230 nan 0.000 0.425 41 L N 3.609 124.879 121.223 0.078 0.000 2.301 41 L HA 0.634 4.974 4.340 -0.000 0.000 0.264 41 L C -2.459 174.449 176.870 0.062 0.000 1.016 41 L CA -2.261 52.608 54.840 0.048 0.000 0.821 41 L CB 1.439 43.513 42.059 0.026 0.000 1.346 41 L HN 0.308 nan 8.230 nan 0.000 0.429 42 P HA 0.114 nan 4.420 nan 0.000 0.271 42 P C -0.334 176.999 177.300 0.056 0.000 1.233 42 P CA -0.148 62.979 63.100 0.046 0.000 0.764 42 P CB 0.691 32.419 31.700 0.046 0.000 0.825 43 A N 3.814 126.664 122.820 0.051 0.000 2.582 43 A HA -0.040 4.280 4.320 -0.000 0.000 0.248 43 A C 0.462 178.069 177.584 0.038 0.000 1.127 43 A CA 0.206 52.272 52.037 0.048 0.000 0.822 43 A CB -0.246 18.770 19.000 0.026 0.000 1.069 43 A HN 0.393 nan 8.150 nan 0.000 0.522 44 V N 2.586 122.483 119.914 -0.029 0.000 2.125 44 V HA 0.105 4.225 4.120 -0.000 0.000 0.263 44 V C -0.073 175.962 176.094 -0.099 0.000 1.365 44 V CA 0.212 62.431 62.300 -0.136 0.000 1.276 44 V CB -1.172 30.386 31.823 -0.441 0.000 1.350 44 V HN 0.990 nan 8.190 nan 0.000 0.487 45 D N 0.862 121.296 120.400 0.058 0.000 2.563 45 D HA -0.115 4.525 4.640 -0.000 0.000 0.229 45 D C 0.467 176.932 176.300 0.276 0.000 1.159 45 D CA 0.248 54.302 54.000 0.090 0.000 0.869 45 D CB 0.679 41.481 40.800 0.003 0.000 1.203 45 D HN 0.158 nan 8.370 nan 0.000 0.478 46 F N 0.561 120.506 119.950 -0.008 0.000 2.484 46 F HA 0.226 4.752 4.527 -0.000 0.000 0.268 46 F C 1.567 177.349 175.800 -0.029 0.000 0.965 46 F CA -0.142 57.855 58.000 -0.004 0.000 1.119 46 F CB -0.607 38.385 39.000 -0.013 0.000 1.153 46 F HN 0.430 nan 8.300 nan 0.000 0.689 47 S N 1.678 117.401 115.700 0.038 0.000 2.414 47 S HA 0.261 4.730 4.470 -0.000 0.000 0.290 47 S C 0.053 174.600 174.600 -0.088 0.000 1.160 47 S CA -0.382 57.776 58.200 -0.070 0.000 1.069 47 S CB -0.481 62.697 63.200 -0.038 0.000 1.012 47 S HN 0.186 nan 8.310 nan 0.000 0.510 48 L N 6.123 127.225 121.223 -0.202 0.000 2.803 48 L HA 0.276 4.616 4.340 -0.000 0.000 0.241 48 L C 1.717 178.522 176.870 -0.108 0.000 1.404 48 L CA -0.197 54.482 54.840 -0.269 0.000 1.211 48 L CB -0.959 40.711 42.059 -0.649 0.000 1.585 48 L HN 0.797 nan 8.230 nan 0.000 0.430 49 G N 0.653 109.441 108.800 -0.020 0.000 2.707 49 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.204 49 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.204 49 G C 1.245 176.190 174.900 0.076 0.000 1.435 49 G CA 0.426 45.541 45.100 0.026 0.000 0.890 49 G HN 0.557 nan 8.290 nan 0.000 0.552 50 E N -0.291 119.955 120.200 0.077 0.000 2.354 50 E HA -0.320 4.030 4.350 -0.000 0.000 0.214 50 E C 2.016 178.674 176.600 0.097 0.000 1.072 50 E CA 1.736 58.183 56.400 0.078 0.000 0.855 50 E CB -0.574 29.172 29.700 0.078 0.000 0.742 50 E HN 0.643 nan 8.360 nan 0.000 0.475 51 W N 2.225 123.486 121.300 -0.066 0.000 2.424 51 W HA -0.113 4.547 4.660 -0.000 0.000 0.323 51 W C 2.630 179.102 176.519 -0.078 0.000 1.175 51 W CA 1.883 59.180 57.345 -0.081 0.000 1.312 51 W CB -0.293 29.093 29.460 -0.124 0.000 1.186 51 W HN 0.013 nan 8.180 nan 0.000 0.463 52 K N 0.670 121.212 120.400 0.236 0.000 2.520 52 K HA -0.097 4.223 4.320 -0.000 0.000 0.197 52 K C 0.295 176.912 176.600 0.028 0.000 1.043 52 K CA 1.425 57.783 56.287 0.120 0.000 0.944 52 K CB -0.760 31.870 32.500 0.218 0.000 0.770 52 K HN 0.084 nan 8.250 nan 0.000 0.480 53 T N -0.835 113.722 114.554 0.005 0.000 2.733 53 T HA 0.480 4.830 4.350 -0.000 0.000 0.294 53 T C -0.617 174.033 174.700 -0.082 0.000 0.956 53 T CA -0.708 61.379 62.100 -0.023 0.000 0.987 53 T CB 0.985 69.854 68.868 0.002 0.000 0.920 53 T HN 0.308 nan 8.240 nan 0.000 0.470 54 Q N 1.331 121.070 119.800 -0.102 0.000 3.017 54 Q HA 0.036 4.376 4.340 -0.000 0.000 0.210 54 Q C -1.455 174.454 176.000 -0.152 0.000 0.979 54 Q CA -0.772 54.937 55.803 -0.155 0.000 0.952 54 Q CB 0.345 28.916 28.738 -0.277 0.000 2.163 54 Q HN 0.771 nan 8.270 nan 0.000 0.602 55 M N 1.579 121.095 119.600 -0.139 0.000 2.202 55 M HA 0.143 4.623 4.480 -0.000 0.000 0.316 55 M C 1.142 177.356 176.300 -0.142 0.000 1.138 55 M CA 0.311 55.547 55.300 -0.108 0.000 1.151 55 M CB 0.309 32.861 32.600 -0.080 0.000 1.422 55 M HN 0.458 nan 8.290 nan 0.000 0.471 56 E N 0.463 120.606 120.200 -0.096 0.000 2.472 56 E HA -0.153 4.197 4.350 -0.000 0.000 0.200 56 E C 1.069 177.618 176.600 -0.084 0.000 1.046 56 E CA 0.778 57.126 56.400 -0.086 0.000 0.871 56 E CB 0.025 29.705 29.700 -0.034 0.000 0.806 56 E HN 0.664 nan 8.360 nan 0.000 0.533 57 E N 0.021 120.170 120.200 -0.085 0.000 2.079 57 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 57 E C 1.779 178.331 176.600 -0.080 0.000 0.961 57 E CA 0.607 56.969 56.400 -0.063 0.000 0.823 57 E CB 0.256 29.928 29.700 -0.047 0.000 0.789 57 E HN 0.028 nan 8.360 nan 0.000 0.459 58 T N 1.615 116.103 114.554 -0.111 0.000 2.759 58 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 58 T C 1.706 176.296 174.700 -0.183 0.000 1.042 58 T CA 1.191 63.215 62.100 -0.127 0.000 1.140 58 T CB -0.054 68.728 68.868 -0.144 0.000 0.864 58 T HN 0.090 nan 8.240 nan 0.000 0.455 59 K N 0.807 121.023 120.400 -0.306 0.000 2.097 59 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 59 K C 2.591 179.126 176.600 -0.108 0.000 1.049 59 K CA 1.175 57.167 56.287 -0.490 0.000 0.933 59 K CB -0.216 31.845 32.500 -0.731 0.000 0.717 59 K HN 0.304 nan 8.250 nan 0.000 0.442 60 A N 1.545 124.334 122.820 -0.050 0.000 1.872 60 A HA -0.175 4.145 4.320 -0.000 0.000 0.214 60 A C 2.079 179.696 177.584 0.056 0.000 1.187 60 A CA 1.019 53.078 52.037 0.037 0.000 0.614 60 A CB -0.395 18.616 19.000 0.019 0.000 0.826 60 A HN 0.247 nan 8.150 nan 0.000 0.442 61 Q N -0.465 119.349 119.800 0.023 0.000 2.096 61 Q HA -0.299 4.041 4.340 -0.000 0.000 0.208 61 Q C 1.699 177.737 176.000 0.064 0.000 0.993 61 Q CA 2.099 57.920 55.803 0.030 0.000 0.862 61 Q CB -0.395 28.346 28.738 0.006 0.000 0.915 61 Q HN 0.672 nan 8.270 nan 0.000 0.416 62 D N 0.046 120.502 120.400 0.094 0.000 2.123 62 D HA -0.113 4.526 4.640 -0.000 0.000 0.196 62 D C 1.808 178.210 176.300 0.169 0.000 0.992 62 D CA 0.985 55.080 54.000 0.159 0.000 0.833 62 D CB -0.033 40.947 40.800 0.300 0.000 0.954 62 D HN 0.225 nan 8.370 nan 0.000 0.455 63 I N -0.306 120.377 120.570 0.190 0.000 2.162 63 I HA -0.152 4.018 4.170 -0.000 0.000 0.238 63 I C 2.329 178.511 176.117 0.109 0.000 1.076 63 I CA 0.402 61.800 61.300 0.162 0.000 1.353 63 I CB -0.430 37.684 38.000 0.190 0.000 1.063 63 I HN 0.046 nan 8.210 nan 0.000 0.408 64 L N 1.677 122.955 121.223 0.091 0.000 2.043 64 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 64 L C 2.326 179.230 176.870 0.057 0.000 1.075 64 L CA 2.320 57.200 54.840 0.066 0.000 0.752 64 L CB -1.116 40.974 42.059 0.051 0.000 0.891 64 L HN 0.239 nan 8.230 nan 0.000 0.432 65 G N -0.921 107.915 108.800 0.060 0.000 2.679 65 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.217 65 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.217 65 G C 1.595 176.526 174.900 0.051 0.000 1.267 65 G CA 1.629 46.760 45.100 0.053 0.000 0.799 65 G HN 0.711 nan 8.290 nan 0.000 0.606 66 A N -0.153 122.707 122.820 0.067 0.000 1.870 66 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 66 A C 2.660 180.273 177.584 0.048 0.000 1.224 66 A CA 3.015 55.086 52.037 0.057 0.000 0.650 66 A CB -1.171 17.869 19.000 0.065 0.000 0.836 66 A HN 0.543 nan 8.150 nan 0.000 0.454 67 V N 0.600 120.552 119.914 0.063 0.000 2.233 67 V HA -0.366 3.754 4.120 -0.000 0.000 0.252 67 V C 3.034 179.136 176.094 0.013 0.000 1.063 67 V CA 3.083 65.418 62.300 0.058 0.000 1.032 67 V CB -1.864 30.011 31.823 0.086 0.000 0.645 67 V HN 0.918 nan 8.190 nan 0.000 0.446 68 T N -1.494 113.069 114.554 0.015 0.000 2.778 68 T HA -0.248 4.102 4.350 -0.000 0.000 0.269 68 T C 1.892 176.584 174.700 -0.014 0.000 1.050 68 T CA 2.014 64.112 62.100 -0.003 0.000 1.137 68 T CB -0.513 68.357 68.868 0.003 0.000 0.860 68 T HN 0.415 nan 8.240 nan 0.000 0.468 69 L N -0.366 120.855 121.223 -0.003 0.000 2.141 69 L HA 0.139 4.479 4.340 -0.000 0.000 0.209 69 L C 2.612 179.466 176.870 -0.028 0.000 1.094 69 L CA 0.914 55.749 54.840 -0.008 0.000 0.763 69 L CB -0.348 41.716 42.059 0.007 0.000 0.908 69 L HN 0.315 nan 8.230 nan 0.000 0.437 70 L N -0.296 120.907 121.223 -0.034 0.000 2.093 70 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 70 L C 2.409 179.204 176.870 -0.126 0.000 1.085 70 L CA 1.527 56.325 54.840 -0.070 0.000 0.755 70 L CB -0.335 41.689 42.059 -0.058 0.000 0.904 70 L HN 0.353 nan 8.230 nan 0.000 0.435 71 L N -0.280 120.873 121.223 -0.118 0.000 2.083 71 L HA -0.263 4.077 4.340 -0.000 0.000 0.209 71 L C 2.474 179.284 176.870 -0.100 0.000 1.083 71 L CA 1.298 56.060 54.840 -0.129 0.000 0.752 71 L CB -0.046 41.956 42.059 -0.096 0.000 0.899 71 L HN 0.360 nan 8.230 nan 0.000 0.433 72 E N -0.779 119.379 120.200 -0.070 0.000 2.016 72 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 72 E C 2.028 178.594 176.600 -0.058 0.000 0.985 72 E CA 0.878 57.246 56.400 -0.053 0.000 0.802 72 E CB -0.293 29.386 29.700 -0.034 0.000 0.762 72 E HN 0.535 nan 8.360 nan 0.000 0.448 73 G N 0.893 109.659 108.800 -0.056 0.000 2.649 73 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 73 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 73 G C 1.656 176.504 174.900 -0.087 0.000 1.189 73 G CA 1.588 46.653 45.100 -0.058 0.000 0.777 73 G HN 0.232 nan 8.290 nan 0.000 0.602 74 V N 0.937 120.773 119.914 -0.131 0.000 2.358 74 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 74 V C 2.979 178.994 176.094 -0.131 0.000 1.047 74 V CA 1.973 64.169 62.300 -0.173 0.000 1.035 74 V CB -0.383 31.292 31.823 -0.247 0.000 0.658 74 V HN 0.277 nan 8.190 nan 0.000 0.452 75 M N 0.306 119.843 119.600 -0.105 0.000 2.059 75 M HA -0.096 4.384 4.480 -0.000 0.000 0.259 75 M C 2.544 178.809 176.300 -0.058 0.000 1.072 75 M CA 2.177 57.431 55.300 -0.075 0.000 1.117 75 M CB -1.979 30.583 32.600 -0.064 0.000 1.320 75 M HN 0.346 nan 8.290 nan 0.000 0.408 76 A N 0.308 123.097 122.820 -0.052 0.000 2.001 76 A HA -0.231 4.089 4.320 -0.000 0.000 0.224 76 A C 2.398 179.960 177.584 -0.037 0.000 1.203 76 A CA 3.137 55.151 52.037 -0.039 0.000 0.667 76 A CB -1.115 17.864 19.000 -0.036 0.000 0.823 76 A HN 0.589 nan 8.150 nan 0.000 0.473 77 A N -1.874 120.916 122.820 -0.050 0.000 1.956 77 A HA 0.147 4.467 4.320 -0.000 0.000 0.212 77 A C 2.139 179.701 177.584 -0.036 0.000 1.188 77 A CA 1.058 53.069 52.037 -0.042 0.000 0.675 77 A CB -0.296 18.670 19.000 -0.057 0.000 0.845 77 A HN 0.491 nan 8.150 nan 0.000 0.455 78 R N -0.188 120.282 120.500 -0.049 0.000 2.083 78 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 78 R C 2.224 178.510 176.300 -0.024 0.000 1.137 78 R CA 1.333 57.413 56.100 -0.034 0.000 0.951 78 R CB -0.805 29.470 30.300 -0.041 0.000 0.851 78 R HN 0.525 nan 8.270 nan 0.000 0.434 79 G N 0.781 109.564 108.800 -0.028 0.000 2.935 79 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.222 79 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.222 79 G C 0.816 175.708 174.900 -0.015 0.000 1.258 79 G CA 1.500 46.587 45.100 -0.021 0.000 0.772 79 G HN 0.477 nan 8.290 nan 0.000 0.765 80 Q N -0.107 119.685 119.800 -0.012 0.000 2.440 80 Q HA -0.291 4.049 4.340 -0.000 0.000 0.228 80 Q C 1.688 177.686 176.000 -0.004 0.000 1.100 80 Q CA 2.224 58.023 55.803 -0.007 0.000 0.991 80 Q CB -1.214 27.522 28.738 -0.003 0.000 1.027 80 Q HN 0.679 nan 8.270 nan 0.000 0.528 81 L N -2.809 118.412 121.223 -0.002 0.000 2.492 81 L HA 0.750 5.089 4.340 -0.000 0.000 0.263 81 L C 0.811 177.680 176.870 -0.002 0.000 1.062 81 L CA -0.402 54.438 54.840 -0.000 0.000 0.817 81 L CB 0.430 42.492 42.059 0.007 0.000 1.441 81 L HN 0.084 nan 8.230 nan 0.000 0.493 82 G N -1.281 107.519 108.800 -0.001 0.000 2.574 82 G HA2 0.465 4.425 3.960 -0.000 0.000 0.248 82 G HA3 0.465 4.425 3.960 -0.000 0.000 0.248 82 G C -2.001 172.900 174.900 0.002 0.000 1.422 82 G CA -0.711 44.389 45.100 -0.002 0.000 1.051 82 G HN 0.661 nan 8.290 nan 0.000 0.560 83 P HA 0.081 nan 4.420 nan 0.000 0.258 83 P C 0.883 178.188 177.300 0.008 0.000 1.403 83 P CA 0.260 63.363 63.100 0.004 0.000 0.826 83 P CB -0.496 31.205 31.700 0.003 0.000 1.414 84 T N -2.474 112.086 114.554 0.010 0.000 2.689 84 T HA 0.024 4.374 4.350 -0.000 0.000 0.308 84 T C 1.415 176.129 174.700 0.023 0.000 1.021 84 T CA -0.186 61.923 62.100 0.014 0.000 0.973 84 T CB 0.461 69.337 68.868 0.012 0.000 1.113 84 T HN 0.086 nan 8.240 nan 0.000 0.522 85 c N 0.519 119.135 118.600 0.026 0.000 2.475 85 c HA 0.178 4.748 4.570 -0.000 0.000 0.279 85 c C 2.578 176.698 174.090 0.049 0.000 1.322 85 c CA 0.428 56.776 56.329 0.031 0.000 1.734 85 c CB -1.867 40.657 42.510 0.024 0.000 2.005 85 c HN 0.848 nan 8.230 nan 0.000 0.495 86 L N 0.459 121.717 121.223 0.058 0.000 1.943 86 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 86 L C 2.717 179.648 176.870 0.101 0.000 1.074 86 L CA 2.219 57.116 54.840 0.096 0.000 0.759 86 L CB -1.062 41.052 42.059 0.092 0.000 0.888 86 L HN 0.485 nan 8.230 nan 0.000 0.433 87 S N -0.055 115.680 115.700 0.059 0.000 2.320 87 S HA -0.423 4.046 4.470 -0.000 0.000 0.320 87 S C 2.038 176.661 174.600 0.038 0.000 1.090 87 S CA 3.012 61.231 58.200 0.033 0.000 1.631 87 S CB -0.908 62.304 63.200 0.020 0.000 1.389 87 S HN 0.785 nan 8.310 nan 0.000 0.474 88 S N 0.019 115.742 115.700 0.037 0.000 2.512 88 S HA -0.126 4.343 4.470 -0.000 0.000 0.253 88 S C 1.410 176.045 174.600 0.058 0.000 0.984 88 S CA 1.514 59.736 58.200 0.037 0.000 0.962 88 S CB -0.288 62.931 63.200 0.032 0.000 0.747 88 S HN 0.385 nan 8.310 nan 0.000 0.525 89 L N 0.037 121.316 121.223 0.094 0.000 2.435 89 L HA 0.437 4.777 4.340 -0.000 0.000 0.195 89 L C 2.298 179.273 176.870 0.174 0.000 1.072 89 L CA 0.671 55.609 54.840 0.164 0.000 0.833 89 L CB -0.689 41.503 42.059 0.221 0.000 1.081 89 L HN 0.222 nan 8.230 nan 0.000 0.485 90 L N -0.239 121.063 121.223 0.132 0.000 2.103 90 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 90 L C 2.321 179.141 176.870 -0.083 0.000 1.080 90 L CA 1.665 56.465 54.840 -0.067 0.000 0.764 90 L CB -1.503 40.517 42.059 -0.065 0.000 0.890 90 L HN 0.510 nan 8.230 nan 0.000 0.435 91 G N -0.597 108.190 108.800 -0.022 0.000 2.912 91 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.214 91 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.214 91 G C 1.307 176.196 174.900 -0.018 0.000 1.341 91 G CA 0.986 46.075 45.100 -0.018 0.000 0.794 91 G HN 0.378 nan 8.290 nan 0.000 0.691 92 Q N -0.387 119.429 119.800 0.026 0.000 2.152 92 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 92 Q C 2.592 178.608 176.000 0.026 0.000 0.985 92 Q CA 1.107 56.933 55.803 0.039 0.000 0.863 92 Q CB -0.254 28.527 28.738 0.072 0.000 0.904 92 Q HN 0.554 nan 8.270 nan 0.000 0.422 93 L N 0.175 121.405 121.223 0.012 0.000 1.944 93 L HA -0.300 4.040 4.340 -0.000 0.000 0.218 93 L C 2.544 179.265 176.870 -0.248 0.000 1.075 93 L CA 2.087 56.858 54.840 -0.115 0.000 0.767 93 L CB -0.764 41.077 42.059 -0.365 0.000 0.890 93 L HN 0.347 nan 8.230 nan 0.000 0.434 94 S N -0.173 115.370 115.700 -0.261 0.000 2.399 94 S HA -0.252 4.218 4.470 -0.000 0.000 0.235 94 S C 1.998 176.502 174.600 -0.159 0.000 1.063 94 S CA 1.771 59.830 58.200 -0.235 0.000 1.070 94 S CB -1.579 61.517 63.200 -0.173 0.000 0.904 94 S HN 0.684 nan 8.310 nan 0.000 0.456 95 G N 0.676 109.420 108.800 -0.093 0.000 2.514 95 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 95 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 95 G C 1.468 176.349 174.900 -0.031 0.000 1.198 95 G CA 1.068 46.141 45.100 -0.045 0.000 0.780 95 G HN 0.649 nan 8.290 nan 0.000 0.565 96 Q N -0.527 119.263 119.800 -0.017 0.000 2.062 96 Q HA -0.159 4.181 4.340 -0.000 0.000 0.209 96 Q C 2.880 178.893 176.000 0.021 0.000 0.996 96 Q CA 2.027 57.867 55.803 0.062 0.000 0.859 96 Q CB -0.363 28.462 28.738 0.145 0.000 0.920 96 Q HN 0.354 nan 8.270 nan 0.000 0.415 97 V N 0.362 120.096 119.914 -0.300 0.000 2.469 97 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 97 V C 2.179 178.223 176.094 -0.083 0.000 1.064 97 V CA 1.907 63.954 62.300 -0.421 0.000 1.066 97 V CB -0.494 30.994 31.823 -0.557 0.000 0.667 97 V HN 0.296 nan 8.190 nan 0.000 0.461 98 R N -0.470 119.985 120.500 -0.076 0.000 2.105 98 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 98 R C 2.151 178.463 176.300 0.020 0.000 1.135 98 R CA 1.485 57.568 56.100 -0.028 0.000 0.967 98 R CB -0.355 29.926 30.300 -0.031 0.000 0.861 98 R HN 0.481 nan 8.270 nan 0.000 0.442 99 L N -0.183 121.071 121.223 0.051 0.000 2.093 99 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 99 L C 2.306 179.223 176.870 0.077 0.000 1.085 99 L CA 1.021 55.900 54.840 0.064 0.000 0.755 99 L CB -0.463 41.641 42.059 0.075 0.000 0.904 99 L HN 0.181 nan 8.230 nan 0.000 0.435 100 L N -0.423 120.870 121.223 0.117 0.000 1.994 100 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 100 L C 2.623 179.541 176.870 0.081 0.000 1.071 100 L CA 1.200 56.110 54.840 0.117 0.000 0.745 100 L CB -0.212 41.961 42.059 0.189 0.000 0.892 100 L HN 0.211 nan 8.230 nan 0.000 0.431 101 L N -0.266 120.997 121.223 0.068 0.000 1.997 101 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 101 L C 2.157 179.049 176.870 0.037 0.000 1.074 101 L CA 2.256 57.121 54.840 0.043 0.000 0.763 101 L CB -1.094 40.976 42.059 0.018 0.000 0.890 101 L HN 0.304 nan 8.230 nan 0.000 0.434 102 G N -1.596 107.224 108.800 0.033 0.000 2.941 102 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.206 102 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.206 102 G C 1.526 176.446 174.900 0.033 0.000 1.403 102 G CA 1.895 47.012 45.100 0.029 0.000 0.805 102 G HN 0.807 nan 8.290 nan 0.000 0.689 103 A N -0.248 122.595 122.820 0.037 0.000 1.813 103 A HA -0.313 4.007 4.320 -0.000 0.000 0.282 103 A C 2.415 180.023 177.584 0.039 0.000 2.939 103 A CA 2.768 54.828 52.037 0.040 0.000 0.824 103 A CB -0.995 18.035 19.000 0.050 0.000 0.815 103 A HN 0.555 nan 8.150 nan 0.000 0.565 104 L N -2.820 118.429 121.223 0.044 0.000 2.221 104 L HA -0.037 4.303 4.340 -0.000 0.000 0.202 104 L C 2.736 179.626 176.870 0.033 0.000 1.074 104 L CA 1.127 55.993 54.840 0.044 0.000 0.795 104 L CB -0.418 41.675 42.059 0.056 0.000 0.960 104 L HN 0.466 nan 8.230 nan 0.000 0.458 105 Q N -0.227 119.591 119.800 0.030 0.000 2.152 105 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 105 Q C 2.367 178.378 176.000 0.019 0.000 0.985 105 Q CA 1.995 57.811 55.803 0.022 0.000 0.863 105 Q CB -0.068 28.681 28.738 0.019 0.000 0.904 105 Q HN 0.383 nan 8.270 nan 0.000 0.422 106 S N 0.444 116.156 115.700 0.021 0.000 2.382 106 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 106 S C 1.679 176.289 174.600 0.017 0.000 1.027 106 S CA 0.822 59.032 58.200 0.018 0.000 0.991 106 S CB -0.128 63.084 63.200 0.020 0.000 0.823 106 S HN 0.381 nan 8.310 nan 0.000 0.469 107 L N 0.616 121.851 121.223 0.019 0.000 2.084 107 L HA 0.124 4.464 4.340 -0.000 0.000 0.202 107 L C 1.552 178.430 176.870 0.013 0.000 1.074 107 L CA 1.211 56.061 54.840 0.017 0.000 0.757 107 L CB -0.155 41.917 42.059 0.022 0.000 0.918 107 L HN 0.258 nan 8.230 nan 0.000 0.444 108 L N 0.387 121.618 121.223 0.013 0.000 2.554 108 L HA 0.176 4.516 4.340 -0.000 0.000 0.226 108 L C 1.434 178.308 176.870 0.007 0.000 1.137 108 L CA 0.725 55.570 54.840 0.008 0.000 0.863 108 L CB -0.495 41.569 42.059 0.009 0.000 0.985 108 L HN 0.530 nan 8.230 nan 0.000 0.451 109 G N 0.222 109.028 108.800 0.009 0.000 2.203 109 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.263 109 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.263 109 G C 0.328 175.232 174.900 0.007 0.000 1.012 109 G CA 0.673 45.778 45.100 0.008 0.000 0.749 109 G HN 0.424 nan 8.290 nan 0.000 0.512 110 T N -1.803 112.756 114.554 0.008 0.000 2.853 110 T HA 0.561 4.911 4.350 -0.000 0.000 0.311 110 T C -0.775 173.930 174.700 0.009 0.000 1.307 110 T CA -0.317 61.787 62.100 0.007 0.000 1.019 110 T CB 1.504 70.375 68.868 0.005 0.000 1.264 110 T HN 0.219 nan 8.240 nan 0.000 0.497 111 Q N 2.569 122.374 119.800 0.008 0.000 2.337 111 Q HA 0.414 4.754 4.340 -0.000 0.000 0.255 111 Q C -0.649 175.356 176.000 0.009 0.000 0.997 111 Q CA -0.678 55.130 55.803 0.009 0.000 0.925 111 Q CB 1.004 29.745 28.738 0.006 0.000 1.212 111 Q HN 0.426 nan 8.270 nan 0.000 0.436 112 L N 5.003 126.233 121.223 0.012 0.000 2.468 112 L HA 0.435 4.775 4.340 -0.000 0.000 0.254 112 L C -1.890 174.987 176.870 0.011 0.000 1.171 112 L CA -1.595 53.252 54.840 0.012 0.000 0.809 112 L CB -0.129 41.940 42.059 0.016 0.000 1.155 112 L HN 0.518 nan 8.230 nan 0.000 0.473 113 P HA 0.325 nan 4.420 nan 0.000 0.287 113 P C -2.779 174.528 177.300 0.012 0.000 1.270 113 P CA -1.956 61.149 63.100 0.008 0.000 0.844 113 P CB 0.187 31.891 31.700 0.006 0.000 1.068 114 P HA -0.018 nan 4.420 nan 0.000 0.261 114 P C -0.062 177.248 177.300 0.016 0.000 1.165 114 P CA 0.878 63.984 63.100 0.011 0.000 0.759 114 P CB 0.264 31.966 31.700 0.004 0.000 0.772 115 R N 1.269 121.784 120.500 0.024 0.000 2.741 115 R HA 0.703 5.043 4.340 -0.000 0.000 0.276 115 R C -0.903 175.421 176.300 0.039 0.000 1.028 115 R CA -0.206 55.911 56.100 0.028 0.000 0.865 115 R CB 0.606 30.922 30.300 0.027 0.000 1.268 115 R HN 0.732 nan 8.270 nan 0.000 0.475 116 G N 0.902 109.726 108.800 0.041 0.000 2.587 116 G HA2 0.021 3.981 3.960 -0.000 0.000 0.686 116 G HA3 0.021 3.981 3.960 -0.000 0.000 0.686 116 G C -1.478 173.445 174.900 0.039 0.000 1.236 116 G CA -0.590 44.540 45.100 0.051 0.000 0.820 116 G HN 0.816 nan 8.290 nan 0.000 0.645 117 R N -0.201 120.322 120.500 0.038 0.000 2.401 117 R HA 0.606 4.946 4.340 -0.000 0.000 0.299 117 R C 0.907 177.222 176.300 0.025 0.000 1.064 117 R CA 0.116 56.232 56.100 0.027 0.000 1.000 117 R CB 0.657 30.971 30.300 0.023 0.000 0.973 117 R HN 1.002 nan 8.270 nan 0.000 0.438 118 T N -1.080 113.485 114.554 0.019 0.000 2.905 118 T HA 0.719 5.069 4.350 -0.000 0.000 0.283 118 T C -0.108 174.598 174.700 0.010 0.000 1.031 118 T CA -0.553 61.561 62.100 0.025 0.000 1.002 118 T CB 1.931 70.813 68.868 0.024 0.000 1.200 118 T HN 0.749 nan 8.240 nan 0.000 0.560 119 T N -1.992 112.574 114.554 0.019 0.000 2.900 119 T HA 0.749 5.099 4.350 -0.000 0.000 0.303 119 T C -0.571 174.028 174.700 -0.169 0.000 1.142 119 T CA -0.849 61.204 62.100 -0.078 0.000 1.007 119 T CB 1.277 70.088 68.868 -0.095 0.000 1.156 119 T HN 1.136 nan 8.240 nan 0.000 0.490 120 A N 2.211 124.849 122.820 -0.304 0.000 2.289 120 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 120 A C -0.425 176.887 177.584 -0.453 0.000 1.208 120 A CA -0.563 51.325 52.037 -0.248 0.000 0.845 120 A CB 0.085 18.998 19.000 -0.145 0.000 1.125 120 A HN 0.891 nan 8.150 nan 0.000 0.517 121 H N 2.218 121.275 119.070 -0.022 0.000 2.840 121 H HA 0.246 4.802 4.556 -0.000 0.000 0.340 121 H C 0.006 175.325 175.328 -0.015 0.000 1.004 121 H CA -0.495 55.541 56.048 -0.020 0.000 1.288 121 H CB 2.226 31.973 29.762 -0.024 0.000 1.607 121 H HN 0.798 nan 8.280 nan 0.000 0.522 122 K N 0.636 121.091 120.400 0.093 0.000 2.137 122 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 122 K C 0.336 176.981 176.600 0.076 0.000 1.052 122 K CA 0.362 56.687 56.287 0.063 0.000 0.961 122 K CB 0.299 32.822 32.500 0.039 0.000 0.741 122 K HN 0.387 nan 8.250 nan 0.000 0.452 123 D N 1.045 121.504 120.400 0.098 0.000 2.389 123 D HA -0.014 4.626 4.640 -0.000 0.000 0.263 123 D C -1.968 174.356 176.300 0.040 0.000 1.255 123 D CA -1.711 52.326 54.000 0.062 0.000 0.914 123 D CB 1.118 41.951 40.800 0.055 0.000 1.116 123 D HN -0.058 nan 8.370 nan 0.000 0.502 124 P HA -0.104 nan 4.420 nan 0.000 0.223 124 P C 0.503 177.872 177.300 0.114 0.000 1.144 124 P CA 0.990 64.133 63.100 0.071 0.000 0.783 124 P CB 0.120 31.879 31.700 0.098 0.000 0.771 125 N N 0.221 118.935 118.700 0.023 0.000 2.135 125 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 125 N C 1.844 177.326 175.510 -0.047 0.000 1.027 125 N CA 0.860 53.858 53.050 -0.088 0.000 0.849 125 N CB -0.665 37.772 38.487 -0.083 0.000 1.002 125 N HN 0.032 nan 8.380 nan 0.000 0.425 126 A N 2.285 125.044 122.820 -0.103 0.000 2.093 126 A HA -0.176 4.144 4.320 -0.000 0.000 0.222 126 A C 2.154 179.592 177.584 -0.244 0.000 1.162 126 A CA 1.055 52.923 52.037 -0.281 0.000 0.655 126 A CB -0.822 17.797 19.000 -0.636 0.000 0.805 126 A HN 0.532 nan 8.150 nan 0.000 0.461 127 I N -2.977 117.501 120.570 -0.152 0.000 2.206 127 I HA -0.136 4.034 4.170 -0.000 0.000 0.239 127 I C 2.129 178.133 176.117 -0.189 0.000 1.078 127 I CA 1.717 62.904 61.300 -0.188 0.000 1.367 127 I CB -0.767 37.080 38.000 -0.254 0.000 1.078 127 I HN 0.223 nan 8.210 nan 0.000 0.413 128 F N 1.344 121.213 119.950 -0.135 0.000 2.063 128 F HA -0.325 4.203 4.527 0.000 0.000 0.297 128 F C 2.609 178.412 175.800 0.004 0.000 1.099 128 F CA 1.898 59.845 58.000 -0.088 0.000 1.220 128 F CB -1.128 37.713 39.000 -0.265 0.000 0.972 128 F HN 0.135 nan 8.300 nan 0.000 0.487 129 L N -0.257 121.059 121.223 0.155 0.000 1.957 129 L HA -0.350 3.990 4.340 -0.000 0.000 0.228 129 L C 2.674 179.599 176.870 0.091 0.000 1.086 129 L CA 2.375 57.275 54.840 0.100 0.000 0.796 129 L CB -1.615 40.447 42.059 0.004 0.000 0.900 129 L HN 0.247 nan 8.230 nan 0.000 0.439 130 S N -1.020 114.700 115.700 0.034 0.000 2.392 130 S HA -0.244 4.226 4.470 -0.000 0.000 0.232 130 S C 1.850 176.555 174.600 0.175 0.000 1.041 130 S CA 1.413 59.651 58.200 0.063 0.000 1.026 130 S CB -0.399 62.803 63.200 0.002 0.000 0.845 130 S HN 0.392 nan 8.310 nan 0.000 0.465 131 F N 2.399 122.322 119.950 -0.047 0.000 2.011 131 F HA -0.199 4.328 4.527 -0.000 0.000 0.296 131 F C 2.386 178.179 175.800 -0.011 0.000 1.144 131 F CA 2.202 60.177 58.000 -0.041 0.000 1.185 131 F CB -1.487 37.476 39.000 -0.063 0.000 0.961 131 F HN 0.357 nan 8.300 nan 0.000 0.485 132 Q N -1.000 118.772 119.800 -0.048 0.000 2.062 132 Q HA -0.334 4.006 4.340 -0.000 0.000 0.209 132 Q C 2.292 178.284 176.000 -0.013 0.000 0.996 132 Q CA 2.085 57.795 55.803 -0.155 0.000 0.859 132 Q CB -1.074 27.579 28.738 -0.143 0.000 0.920 132 Q HN 0.633 nan 8.270 nan 0.000 0.415 133 H N 0.621 119.678 119.070 -0.021 0.000 2.362 133 H HA -0.194 4.362 4.556 -0.000 0.000 0.294 133 H C 1.985 177.305 175.328 -0.014 0.000 1.113 133 H CA 1.809 57.856 56.048 -0.001 0.000 1.253 133 H CB 0.102 29.856 29.762 -0.013 0.000 1.363 133 H HN 0.176 nan 8.280 nan 0.000 0.494 134 L N 0.196 121.345 121.223 -0.123 0.000 2.131 134 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 134 L C 2.849 179.630 176.870 -0.150 0.000 1.087 134 L CA 0.462 55.200 54.840 -0.169 0.000 0.767 134 L CB -0.423 41.610 42.059 -0.044 0.000 0.917 134 L HN 0.204 nan 8.230 nan 0.000 0.441 135 L N -0.423 120.683 121.223 -0.195 0.000 1.990 135 L HA -0.263 4.076 4.340 -0.000 0.000 0.213 135 L C 2.958 179.771 176.870 -0.095 0.000 1.072 135 L CA 1.612 56.329 54.840 -0.204 0.000 0.755 135 L CB -0.479 41.359 42.059 -0.368 0.000 0.889 135 L HN 0.264 nan 8.230 nan 0.000 0.432 136 R N -0.590 119.874 120.500 -0.060 0.000 2.055 136 R HA -0.033 4.306 4.340 -0.000 0.000 0.226 136 R C 1.790 178.093 176.300 0.004 0.000 1.135 136 R CA 0.963 57.068 56.100 0.008 0.000 0.959 136 R CB -0.477 29.875 30.300 0.087 0.000 0.854 136 R HN 0.411 nan 8.270 nan 0.000 0.431 137 G N 0.713 109.452 108.800 -0.101 0.000 2.961 137 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.150 137 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.150 137 G C 0.601 175.458 174.900 -0.072 0.000 1.864 137 G CA 0.087 45.120 45.100 -0.111 0.000 0.992 137 G HN 0.113 nan 8.290 nan 0.000 0.458 138 K N -0.861 119.369 120.400 -0.284 0.000 2.206 138 K HA -0.223 4.097 4.320 -0.000 0.000 0.211 138 K C 2.459 179.110 176.600 0.085 0.000 1.047 138 K CA 1.647 57.781 56.287 -0.254 0.000 0.933 138 K CB -0.539 31.705 32.500 -0.426 0.000 0.721 138 K HN 0.165 nan 8.250 nan 0.000 0.471 139 V N 0.675 120.609 119.914 0.033 0.000 2.221 139 V HA -0.290 3.830 4.120 -0.000 0.000 0.240 139 V C 2.394 178.551 176.094 0.105 0.000 1.041 139 V CA 2.126 64.468 62.300 0.071 0.000 0.991 139 V CB -0.603 31.223 31.823 0.006 0.000 0.634 139 V HN 0.390 nan 8.190 nan 0.000 0.450 140 R N -0.226 120.317 120.500 0.072 0.000 2.122 140 R HA -0.264 4.076 4.340 -0.000 0.000 0.236 140 R C 2.192 178.562 176.300 0.116 0.000 1.129 140 R CA 2.534 58.669 56.100 0.058 0.000 0.925 140 R CB -0.863 29.449 30.300 0.020 0.000 0.850 140 R HN 0.334 nan 8.270 nan 0.000 0.431 141 F N 0.729 120.702 119.950 0.038 0.000 2.304 141 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 141 F C 1.924 177.824 175.800 0.167 0.000 1.052 141 F CA 1.486 59.543 58.000 0.096 0.000 1.389 141 F CB -0.181 38.876 39.000 0.095 0.000 1.081 141 F HN 0.219 nan 8.300 nan 0.000 0.538 142 L N 0.081 121.508 121.223 0.340 0.000 2.056 142 L HA -0.082 4.258 4.340 -0.000 0.000 0.202 142 L C 2.004 178.961 176.870 0.145 0.000 1.086 142 L CA 1.444 56.437 54.840 0.255 0.000 0.758 142 L CB -0.467 41.727 42.059 0.224 0.000 0.912 142 L HN 0.123 nan 8.230 nan 0.000 0.446 143 M N -1.047 118.616 119.600 0.105 0.000 2.581 143 M HA 0.130 4.610 4.480 -0.000 0.000 0.224 143 M C 1.097 177.420 176.300 0.038 0.000 1.171 143 M CA 0.853 56.191 55.300 0.062 0.000 0.993 143 M CB -0.605 32.026 32.600 0.052 0.000 1.685 143 M HN 0.151 nan 8.290 nan 0.000 0.479 144 L N 0.138 121.383 121.223 0.037 0.000 1.868 144 L HA 0.088 4.428 4.340 -0.000 0.000 0.222 144 L C 1.055 177.933 176.870 0.013 0.000 1.108 144 L CA 0.718 55.562 54.840 0.006 0.000 0.822 144 L CB -0.426 41.617 42.059 -0.026 0.000 0.891 144 L HN 0.189 nan 8.230 nan 0.000 0.441 145 V N 1.860 121.785 119.914 0.018 0.000 2.906 145 V HA -0.113 4.007 4.120 -0.000 0.000 0.265 145 V C 1.403 177.510 176.094 0.020 0.000 0.954 145 V CA 1.036 63.349 62.300 0.022 0.000 1.161 145 V CB -1.118 30.730 31.823 0.041 0.000 0.849 145 V HN 0.847 nan 8.190 nan 0.000 0.460 146 G N 5.202 114.009 108.800 0.012 0.000 2.879 146 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.353 146 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.353 146 G C 1.653 176.562 174.900 0.014 0.000 1.182 146 G CA 1.013 46.119 45.100 0.010 0.000 0.957 146 G HN 2.560 nan 8.290 nan 0.000 0.587 147 G N -1.464 107.345 108.800 0.016 0.000 2.160 147 G HA2 0.062 4.022 3.960 -0.000 0.000 0.251 147 G HA3 0.062 4.022 3.960 -0.000 0.000 0.251 147 G C 0.944 175.857 174.900 0.021 0.000 1.008 147 G CA 1.569 46.682 45.100 0.022 0.000 0.724 147 G HN 2.448 nan 8.290 nan 0.000 0.514 148 S N -0.361 115.348 115.700 0.015 0.000 3.368 148 S HA -0.030 4.440 4.470 -0.000 0.000 0.127 148 S C 1.092 175.703 174.600 0.018 0.000 0.284 148 S CA 1.613 59.822 58.200 0.014 0.000 1.420 148 S CB -0.985 62.221 63.200 0.010 0.000 0.683 148 S HN 1.525 nan 8.310 nan 0.000 0.215 149 T N 0.280 114.847 114.554 0.023 0.000 2.750 149 T HA 0.374 4.723 4.350 -0.000 0.000 0.351 149 T C 0.024 174.739 174.700 0.025 0.000 1.082 149 T CA -0.400 61.717 62.100 0.028 0.000 1.022 149 T CB 0.181 69.070 68.868 0.034 0.000 1.249 149 T HN 0.463 nan 8.240 nan 0.000 0.520 150 L N 2.047 123.287 121.223 0.028 0.000 2.337 150 L HA 0.424 4.764 4.340 -0.000 0.000 0.269 150 L C 0.041 176.926 176.870 0.025 0.000 1.018 150 L CA -0.569 54.287 54.840 0.026 0.000 0.876 150 L CB -0.296 41.780 42.059 0.028 0.000 1.236 150 L HN 0.896 nan 8.230 nan 0.000 0.436 151 c N 0.000 118.613 118.600 0.021 0.000 2.653 151 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 151 c CA 0.000 56.341 56.329 0.019 0.000 1.963 151 c CB 0.000 42.520 42.510 0.016 0.000 2.134 151 c HN 0.000 nan 8.230 nan 0.000 0.568