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 1jc5_1_F DATA FIRST_RESID 4 DATA SEQUENCE EDLFICIDHV AYACPDADEA SKYYQETFGW HELHREENPE QGVVEIMMAP DATA SEQUENCE AAKLTEHMTQ VQVMAPLNDE STVAKWLAKH NGRAGLHHMA WRVDDIDAVS DATA SEQUENCE ATLRERGVQL LYDEPKLGTG GNRINFMHPK SGKGVLIELT QYPK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.581 176.600 -0.032 0.000 1.382 4 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 4 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 5 D N 2.063 122.443 120.400 -0.034 0.000 2.371 5 D HA 0.148 4.788 4.640 0.001 0.000 0.256 5 D C 0.900 177.139 176.300 -0.102 0.000 1.193 5 D CA 0.342 54.320 54.000 -0.038 0.000 0.881 5 D CB 0.912 41.698 40.800 -0.022 0.000 1.143 5 D HN 0.355 nan 8.370 nan 0.000 0.473 6 L N 1.471 122.583 121.223 -0.186 0.000 2.446 6 L HA 0.096 4.437 4.340 0.001 0.000 0.219 6 L C 0.202 176.630 176.870 -0.737 0.000 1.116 6 L CA 0.558 55.111 54.840 -0.478 0.000 0.844 6 L CB 0.051 41.706 42.059 -0.673 0.000 0.970 6 L HN 0.193 nan 8.230 nan 0.000 0.457 7 F N -1.327 118.619 119.950 -0.007 0.000 2.520 7 F HA 0.349 4.876 4.527 0.001 0.000 0.322 7 F C 0.943 176.709 175.800 -0.056 0.000 1.103 7 F CA -0.766 57.219 58.000 -0.024 0.000 0.926 7 F CB 1.285 40.236 39.000 -0.082 0.000 1.154 7 F HN -0.245 nan 8.300 nan 0.000 0.453 8 I N 1.147 121.809 120.570 0.154 0.000 2.277 8 I HA -0.055 4.116 4.170 0.001 0.000 0.243 8 I C 0.519 176.710 176.117 0.124 0.000 1.094 8 I CA 0.886 62.247 61.300 0.102 0.000 1.393 8 I CB 0.075 38.094 38.000 0.032 0.000 1.078 8 I HN 0.739 nan 8.210 nan 0.000 0.417 9 C N -1.858 117.484 119.300 0.070 0.000 3.037 9 C HA 0.353 4.813 4.460 0.001 0.000 0.335 9 C C -0.667 174.300 174.990 -0.039 0.000 1.333 9 C CA -1.661 57.361 59.018 0.007 0.000 1.211 9 C CB 0.191 28.005 27.740 0.124 0.000 1.377 9 C HN 0.092 nan 8.230 nan 0.000 0.451 10 I N 1.977 122.507 120.570 -0.067 0.000 2.436 10 I HA 0.153 4.323 4.170 0.001 0.000 0.289 10 I C 1.224 177.412 176.117 0.118 0.000 1.083 10 I CA 0.619 61.935 61.300 0.026 0.000 1.372 10 I CB 0.772 38.795 38.000 0.038 0.000 1.408 10 I HN 0.890 nan 8.210 nan 0.000 0.516 11 D N 5.668 126.165 120.400 0.162 0.000 2.097 11 D HA -0.114 4.526 4.640 0.001 0.000 0.197 11 D C 0.409 176.895 176.300 0.310 0.000 0.984 11 D CA 1.605 55.742 54.000 0.228 0.000 0.826 11 D CB 0.367 41.348 40.800 0.302 0.000 0.973 11 D HN 0.668 nan 8.370 nan 0.000 0.460 12 H N -3.525 115.648 119.070 0.172 0.000 3.003 12 H HA 0.421 4.977 4.556 0.001 0.000 0.327 12 H C -1.654 173.731 175.328 0.094 0.000 1.353 12 H CA -1.013 55.117 56.048 0.137 0.000 1.142 12 H CB 0.394 30.228 29.762 0.120 0.000 1.864 12 H HN -0.181 nan 8.280 nan 0.000 0.529 13 V N 1.181 121.210 119.914 0.192 0.000 2.378 13 V HA 0.554 4.675 4.120 0.001 0.000 0.288 13 V C 0.543 176.666 176.094 0.049 0.000 1.016 13 V CA -0.429 61.912 62.300 0.067 0.000 0.840 13 V CB 0.807 32.686 31.823 0.094 0.000 0.994 13 V HN 0.960 nan 8.190 nan 0.000 0.431 14 A N 4.885 127.619 122.820 -0.143 0.000 2.366 14 A HA 0.645 4.966 4.320 0.001 0.000 0.272 14 A C -0.990 176.562 177.584 -0.054 0.000 1.135 14 A CA -0.186 51.749 52.037 -0.170 0.000 0.804 14 A CB 0.194 18.857 19.000 -0.563 0.000 1.064 14 A HN 0.952 nan 8.150 nan 0.000 0.499 15 Y N 2.566 122.771 120.300 -0.159 0.000 2.326 15 Y HA 0.579 5.129 4.550 0.001 0.000 0.331 15 Y C -0.061 175.732 175.900 -0.179 0.000 0.962 15 Y CA -0.967 57.052 58.100 -0.135 0.000 1.167 15 Y CB 0.998 39.407 38.460 -0.085 0.000 1.148 15 Y HN 0.861 nan 8.280 nan 0.000 0.463 16 A N 5.311 127.755 122.820 -0.625 0.000 2.301 16 A HA 0.799 5.120 4.320 0.001 0.000 0.312 16 A C -0.490 176.669 177.584 -0.709 0.000 1.182 16 A CA 0.177 51.838 52.037 -0.627 0.000 0.826 16 A CB -0.252 18.344 19.000 -0.674 0.000 1.134 16 A HN 1.273 nan 8.150 nan 0.000 0.501 17 C N -0.046 118.957 119.300 -0.495 0.000 3.332 17 C HA 0.754 5.214 4.460 0.001 0.000 0.329 17 C C -2.441 172.467 174.990 -0.136 0.000 1.434 17 C CA -1.120 57.693 59.018 -0.342 0.000 1.314 17 C CB 0.765 28.239 27.740 -0.444 0.000 1.664 17 C HN 0.505 nan 8.230 nan 0.000 0.457 18 P HA 0.075 nan 4.420 nan 0.000 0.217 18 P C -0.254 177.029 177.300 -0.029 0.000 1.151 18 P CA 1.698 64.783 63.100 -0.024 0.000 0.828 18 P CB 0.151 31.849 31.700 -0.004 0.000 0.788 19 D N -1.750 118.632 120.400 -0.030 0.000 2.479 19 D HA 0.295 4.936 4.640 0.001 0.000 0.246 19 D C 0.620 176.911 176.300 -0.016 0.000 1.336 19 D CA -0.474 53.514 54.000 -0.021 0.000 0.967 19 D CB 1.629 42.425 40.800 -0.007 0.000 1.275 19 D HN -0.161 nan 8.370 nan 0.000 0.577 20 A N 3.664 126.465 122.820 -0.033 0.000 1.902 20 A HA -0.174 4.146 4.320 0.001 0.000 0.217 20 A C 1.573 179.152 177.584 -0.009 0.000 1.181 20 A CA 1.358 53.377 52.037 -0.031 0.000 0.623 20 A CB -0.046 18.923 19.000 -0.052 0.000 0.818 20 A HN 0.588 nan 8.150 nan 0.000 0.443 21 D N -0.418 119.978 120.400 -0.007 0.000 2.178 21 D HA -0.104 4.536 4.640 0.001 0.000 0.202 21 D C 1.777 178.093 176.300 0.026 0.000 0.974 21 D CA 0.966 54.969 54.000 0.005 0.000 0.841 21 D CB -0.178 40.621 40.800 -0.002 0.000 0.953 21 D HN 0.417 nan 8.370 nan 0.000 0.478 22 E N 0.979 121.196 120.200 0.028 0.000 2.072 22 E HA -0.091 4.259 4.350 0.001 0.000 0.191 22 E C 2.105 178.759 176.600 0.089 0.000 0.985 22 E CA 0.613 57.038 56.400 0.042 0.000 0.801 22 E CB -0.211 29.502 29.700 0.022 0.000 0.750 22 E HN 0.198 nan 8.360 nan 0.000 0.452 23 A N 0.847 123.731 122.820 0.106 0.000 1.930 23 A HA -0.130 4.191 4.320 0.001 0.000 0.217 23 A C 2.394 180.074 177.584 0.160 0.000 1.175 23 A CA 1.784 53.935 52.037 0.190 0.000 0.627 23 A CB -0.488 18.655 19.000 0.238 0.000 0.815 23 A HN 0.248 nan 8.150 nan 0.000 0.443 24 S N -0.377 115.359 115.700 0.060 0.000 2.368 24 S HA -0.193 4.277 4.470 0.001 0.000 0.224 24 S C 2.128 176.797 174.600 0.115 0.000 1.029 24 S CA 1.839 60.067 58.200 0.047 0.000 0.988 24 S CB -0.323 62.888 63.200 0.018 0.000 0.838 24 S HN 0.603 nan 8.310 nan 0.000 0.462 25 K N -0.817 119.643 120.400 0.100 0.000 2.032 25 K HA -0.190 4.130 4.320 0.001 0.000 0.209 25 K C 2.079 178.740 176.600 0.102 0.000 1.048 25 K CA 1.729 58.068 56.287 0.086 0.000 0.927 25 K CB -0.497 32.045 32.500 0.070 0.000 0.712 25 K HN 0.514 nan 8.250 nan 0.000 0.441 26 Y N 0.481 120.775 120.300 -0.010 0.000 2.114 26 Y HA -0.279 4.271 4.550 0.001 0.000 0.284 26 Y C 1.917 177.709 175.900 -0.180 0.000 1.143 26 Y CA 1.703 59.733 58.100 -0.117 0.000 1.135 26 Y CB -0.715 37.676 38.460 -0.114 0.000 0.980 26 Y HN 0.105 nan 8.280 nan 0.000 0.499 27 Y N 0.929 121.087 120.300 -0.237 0.000 2.151 27 Y HA -0.328 4.223 4.550 0.001 0.000 0.284 27 Y C 2.629 178.477 175.900 -0.087 0.000 1.166 27 Y CA 2.220 60.199 58.100 -0.202 0.000 1.163 27 Y CB -0.669 37.763 38.460 -0.047 0.000 0.974 27 Y HN 0.313 nan 8.280 nan 0.000 0.511 28 Q N -0.764 119.096 119.800 0.101 0.000 1.994 28 Q HA -0.171 4.170 4.340 0.001 0.000 0.198 28 Q C 2.196 178.168 176.000 -0.046 0.000 0.976 28 Q CA 1.338 57.163 55.803 0.038 0.000 0.828 28 Q CB -0.154 28.607 28.738 0.038 0.000 0.894 28 Q HN 0.297 nan 8.270 nan 0.000 0.432 29 E N -0.095 120.059 120.200 -0.077 0.000 2.072 29 E HA -0.084 4.266 4.350 0.001 0.000 0.190 29 E C 1.998 178.498 176.600 -0.166 0.000 0.982 29 E CA 1.312 57.657 56.400 -0.091 0.000 0.803 29 E CB -0.030 29.639 29.700 -0.053 0.000 0.755 29 E HN 0.301 nan 8.360 nan 0.000 0.453 30 T N 0.376 114.706 114.554 -0.373 0.000 2.866 30 T HA 0.000 4.351 4.350 0.001 0.000 0.250 30 T C 1.426 175.918 174.700 -0.346 0.000 1.033 30 T CA 0.617 62.404 62.100 -0.521 0.000 1.145 30 T CB -0.202 67.969 68.868 -1.161 0.000 0.866 30 T HN 0.027 nan 8.240 nan 0.000 0.434 31 F N 1.067 120.802 119.950 -0.357 0.000 2.664 31 F HA 0.377 4.904 4.527 0.001 0.000 0.296 31 F C 2.075 177.901 175.800 0.043 0.000 1.125 31 F CA -0.332 57.547 58.000 -0.201 0.000 1.444 31 F CB -0.970 37.774 39.000 -0.427 0.000 1.114 31 F HN 0.354 nan 8.300 nan 0.000 0.576 32 G N -0.940 107.952 108.800 0.154 0.000 2.147 32 G HA2 -0.298 3.662 3.960 0.001 0.000 0.244 32 G HA3 -0.298 3.662 3.960 0.001 0.000 0.244 32 G C 0.079 174.997 174.900 0.031 0.000 1.005 32 G CA -0.181 44.956 45.100 0.062 0.000 0.713 32 G HN 0.190 nan 8.290 nan 0.000 0.515 33 W N 0.160 121.400 121.300 -0.101 0.000 2.030 33 W HA 0.710 5.370 4.660 0.000 0.000 0.371 33 W C 1.033 177.384 176.519 -0.280 0.000 1.456 33 W CA -0.207 57.117 57.345 -0.035 0.000 1.570 33 W CB 0.456 30.061 29.460 0.242 0.000 1.249 33 W HN 0.183 nan 8.180 nan 0.000 0.677 34 H N 0.616 119.874 119.070 0.312 0.000 2.600 34 H HA 0.171 4.727 4.556 0.001 0.000 0.357 34 H C -1.093 174.352 175.328 0.194 0.000 1.106 34 H CA -0.876 55.285 56.048 0.188 0.000 1.193 34 H CB 1.944 31.760 29.762 0.089 0.000 1.594 34 H HN 0.361 nan 8.280 nan 0.000 0.526 35 E N 3.719 124.060 120.200 0.236 0.000 2.152 35 E HA 0.130 4.481 4.350 0.001 0.000 0.285 35 E C 0.134 176.827 176.600 0.154 0.000 1.043 35 E CA -0.280 56.219 56.400 0.166 0.000 0.839 35 E CB 0.588 30.351 29.700 0.104 0.000 1.069 35 E HN 0.574 nan 8.360 nan 0.000 0.399 36 L N 3.562 124.875 121.223 0.150 0.000 2.463 36 L HA 0.234 4.574 4.340 0.001 0.000 0.219 36 L C 0.339 177.315 176.870 0.177 0.000 1.088 36 L CA -0.003 54.918 54.840 0.135 0.000 0.849 36 L CB 0.110 42.237 42.059 0.113 0.000 1.012 36 L HN 0.621 nan 8.230 nan 0.000 0.468 37 H N -0.600 118.484 119.070 0.022 0.000 3.081 37 H HA 0.466 5.023 4.556 0.001 0.000 0.322 37 H C -1.298 174.027 175.328 -0.005 0.000 1.266 37 H CA -0.941 55.108 56.048 0.001 0.000 1.279 37 H CB 1.431 31.182 29.762 -0.018 0.000 1.954 37 H HN -0.088 nan 8.280 nan 0.000 0.530 38 R N 2.905 123.071 120.500 -0.558 0.000 2.744 38 R HA 0.588 4.929 4.340 0.001 0.000 0.279 38 R C -1.370 174.592 176.300 -0.564 0.000 0.977 38 R CA -0.643 55.216 56.100 -0.402 0.000 0.906 38 R CB 1.918 32.101 30.300 -0.195 0.000 1.197 38 R HN 0.810 nan 8.270 nan 0.000 0.463 39 E N 1.817 121.830 120.200 -0.312 0.000 2.375 39 E HA 0.211 4.561 4.350 0.001 0.000 0.280 39 E C -1.786 174.754 176.600 -0.101 0.000 0.972 39 E CA -0.543 55.733 56.400 -0.207 0.000 0.782 39 E CB 2.050 31.654 29.700 -0.159 0.000 1.229 39 E HN 0.606 nan 8.360 nan 0.000 0.439 40 E N 2.264 122.425 120.200 -0.064 0.000 2.224 40 E HA 0.261 4.612 4.350 0.001 0.000 0.265 40 E C -1.167 175.420 176.600 -0.022 0.000 0.878 40 E CA -0.649 55.727 56.400 -0.041 0.000 0.759 40 E CB 1.877 31.554 29.700 -0.038 0.000 1.164 40 E HN 0.383 nan 8.360 nan 0.000 0.414 41 N N 4.611 123.301 118.700 -0.016 0.000 2.800 41 N HA 0.175 4.915 4.740 0.001 0.000 0.240 41 N C -1.757 173.748 175.510 -0.008 0.000 1.096 41 N CA -2.153 50.893 53.050 -0.007 0.000 0.877 41 N CB 0.857 39.345 38.487 0.002 0.000 1.138 41 N HN 0.234 nan 8.380 nan 0.000 0.509 42 P HA -0.221 nan 4.420 nan 0.000 0.220 42 P C 0.832 178.129 177.300 -0.005 0.000 1.144 42 P CA 1.140 64.236 63.100 -0.008 0.000 0.800 42 P CB 0.440 32.136 31.700 -0.007 0.000 0.772 43 E N 0.825 121.023 120.200 -0.004 0.000 2.006 43 E HA -0.202 4.149 4.350 0.001 0.000 0.192 43 E C 2.136 178.735 176.600 -0.001 0.000 0.993 43 E CA 1.063 57.462 56.400 -0.003 0.000 0.808 43 E CB -0.422 29.276 29.700 -0.003 0.000 0.764 43 E HN 0.195 nan 8.360 nan 0.000 0.449 44 Q N -0.667 119.133 119.800 0.000 0.000 2.437 44 Q HA 0.010 4.350 4.340 0.001 0.000 0.210 44 Q C 0.824 176.822 176.000 -0.004 0.000 0.972 44 Q CA 0.568 56.371 55.803 0.001 0.000 0.903 44 Q CB 0.220 28.961 28.738 0.005 0.000 0.967 44 Q HN 0.589 nan 8.270 nan 0.000 0.486 45 G N 0.459 109.256 108.800 -0.006 0.000 2.246 45 G HA2 -0.232 3.728 3.960 0.001 0.000 0.273 45 G HA3 -0.232 3.728 3.960 0.001 0.000 0.273 45 G C -0.276 174.615 174.900 -0.016 0.000 1.055 45 G CA 0.185 45.280 45.100 -0.008 0.000 0.851 45 G HN 0.187 nan 8.290 nan 0.000 0.500 46 V N -0.817 119.084 119.914 -0.021 0.000 2.876 46 V HA 0.782 4.903 4.120 0.001 0.000 0.312 46 V C 0.057 176.128 176.094 -0.039 0.000 1.085 46 V CA -0.635 61.644 62.300 -0.035 0.000 0.945 46 V CB 2.169 33.967 31.823 -0.041 0.000 1.017 46 V HN 0.796 nan 8.190 nan 0.000 0.428 47 V N 3.565 123.449 119.914 -0.051 0.000 2.409 47 V HA 0.644 4.764 4.120 0.001 0.000 0.291 47 V C -0.496 175.556 176.094 -0.069 0.000 1.020 47 V CA 0.023 62.289 62.300 -0.057 0.000 0.848 47 V CB 1.591 33.381 31.823 -0.054 0.000 0.990 47 V HN 1.028 nan 8.190 nan 0.000 0.430 48 E N 6.582 126.739 120.200 -0.072 0.000 2.222 48 E HA 0.619 4.969 4.350 0.001 0.000 0.267 48 E C -1.221 175.327 176.600 -0.087 0.000 0.884 48 E CA -0.661 55.695 56.400 -0.074 0.000 0.764 48 E CB 2.824 32.493 29.700 -0.052 0.000 1.169 48 E HN 0.657 nan 8.360 nan 0.000 0.413 49 I N 2.946 123.471 120.570 -0.075 0.000 2.499 49 I HA 0.280 4.451 4.170 0.001 0.000 0.288 49 I C -0.688 175.408 176.117 -0.035 0.000 1.048 49 I CA -0.934 60.328 61.300 -0.064 0.000 1.062 49 I CB 1.406 39.370 38.000 -0.059 0.000 1.238 49 I HN 0.357 nan 8.210 nan 0.000 0.426 50 M N 6.777 126.384 119.600 0.012 0.000 2.108 50 M HA 0.467 4.947 4.480 0.001 0.000 0.354 50 M C -0.495 175.868 176.300 0.105 0.000 1.229 50 M CA -0.150 55.178 55.300 0.046 0.000 1.081 50 M CB 1.071 33.713 32.600 0.071 0.000 1.606 50 M HN 0.397 nan 8.290 nan 0.000 0.467 51 M N 2.414 122.106 119.600 0.153 0.000 2.456 51 M HA 0.798 5.278 4.480 0.001 0.000 0.324 51 M C -0.434 176.157 176.300 0.484 0.000 1.124 51 M CA -0.656 54.829 55.300 0.309 0.000 0.959 51 M CB 1.805 34.559 32.600 0.257 0.000 1.692 51 M HN 0.706 nan 8.290 nan 0.000 0.444 52 A N 3.422 126.519 122.820 0.462 0.000 2.454 52 A HA 0.883 5.204 4.320 0.001 0.000 0.302 52 A C -2.275 175.148 177.584 -0.269 0.000 1.079 52 A CA -1.153 50.975 52.037 0.151 0.000 0.731 52 A CB 1.656 20.695 19.000 0.064 0.000 1.299 52 A HN 0.611 nan 8.150 nan 0.000 0.413 53 P HA 0.156 nan 4.420 nan 0.000 0.241 53 P C 0.349 177.414 177.300 -0.392 0.000 1.191 53 P CA 1.301 63.621 63.100 -1.300 0.000 0.771 53 P CB 0.397 31.368 31.700 -1.214 0.000 0.929 54 A N -0.810 121.890 122.820 -0.199 0.000 2.527 54 A HA 0.673 4.993 4.320 0.001 0.000 0.293 54 A C 1.216 178.537 177.584 -0.438 0.000 1.117 54 A CA -0.036 51.873 52.037 -0.214 0.000 0.723 54 A CB 0.982 19.868 19.000 -0.189 0.000 1.313 54 A HN -0.078 nan 8.150 nan 0.000 0.411 55 A N 0.134 122.472 122.820 -0.804 0.000 1.969 55 A HA 0.164 4.484 4.320 0.001 0.000 0.218 55 A C 0.850 178.281 177.584 -0.255 0.000 1.169 55 A CA 1.199 52.833 52.037 -0.671 0.000 0.635 55 A CB -0.142 18.531 19.000 -0.546 0.000 0.810 55 A HN 0.489 nan 8.150 nan 0.000 0.445 56 K N 0.049 120.333 120.400 -0.194 0.000 2.270 56 K HA 0.578 4.898 4.320 0.001 0.000 0.255 56 K C -1.111 175.441 176.600 -0.080 0.000 0.936 56 K CA -0.403 55.822 56.287 -0.103 0.000 0.809 56 K CB 1.740 34.190 32.500 -0.083 0.000 1.131 56 K HN 0.217 nan 8.250 nan 0.000 0.427 57 L N 2.512 123.710 121.223 -0.042 0.000 2.349 57 L HA 0.209 4.550 4.340 0.001 0.000 0.275 57 L C 1.129 177.986 176.870 -0.021 0.000 1.115 57 L CA -0.349 54.479 54.840 -0.021 0.000 0.820 57 L CB 0.705 42.775 42.059 0.018 0.000 1.135 57 L HN 0.717 nan 8.230 nan 0.000 0.445 58 T N -2.008 112.534 114.554 -0.020 0.000 2.788 58 T HA 0.093 4.444 4.350 0.001 0.000 0.280 58 T C 0.942 175.626 174.700 -0.026 0.000 0.984 58 T CA -0.687 61.403 62.100 -0.016 0.000 0.972 58 T CB 1.454 70.322 68.868 -0.000 0.000 1.039 58 T HN 0.705 nan 8.240 nan 0.000 0.530 59 E N 0.069 120.236 120.200 -0.056 0.000 2.070 59 E HA -0.250 4.101 4.350 0.001 0.000 0.197 59 E C 0.851 177.266 176.600 -0.309 0.000 1.004 59 E CA 1.604 57.885 56.400 -0.200 0.000 0.805 59 E CB -0.163 29.365 29.700 -0.286 0.000 0.744 59 E HN 0.818 nan 8.360 nan 0.000 0.451 60 H N -0.981 118.073 119.070 -0.026 0.000 2.487 60 H HA 0.251 4.807 4.556 0.001 0.000 0.290 60 H C -0.273 175.050 175.328 -0.008 0.000 1.081 60 H CA -0.294 55.738 56.048 -0.026 0.000 1.116 60 H CB 0.079 29.819 29.762 -0.036 0.000 1.560 60 H HN 0.102 nan 8.280 nan 0.000 0.548 61 M N 2.031 121.676 119.600 0.074 0.000 2.251 61 M HA 0.094 4.574 4.480 0.001 0.000 0.346 61 M C -0.497 175.856 176.300 0.088 0.000 1.499 61 M CA 0.050 55.385 55.300 0.058 0.000 1.128 61 M CB 0.323 32.933 32.600 0.016 0.000 1.809 61 M HN 0.107 nan 8.290 nan 0.000 0.464 62 T N 5.440 120.056 114.554 0.104 0.000 2.884 62 T HA 0.226 4.576 4.350 0.001 0.000 0.298 62 T C -0.252 174.571 174.700 0.204 0.000 0.998 62 T CA -0.277 61.916 62.100 0.156 0.000 1.124 62 T CB 0.796 69.754 68.868 0.149 0.000 0.931 62 T HN 0.678 nan 8.240 nan 0.000 0.531 63 Q N 0.878 120.834 119.800 0.260 0.000 2.240 63 Q HA 0.678 5.018 4.340 0.001 0.000 0.260 63 Q C -0.962 175.244 176.000 0.343 0.000 1.018 63 Q CA -1.017 54.971 55.803 0.307 0.000 0.898 63 Q CB 1.826 30.703 28.738 0.232 0.000 1.301 63 Q HN 0.360 nan 8.270 nan 0.000 0.469 64 V N 1.491 121.616 119.914 0.351 0.000 2.384 64 V HA 0.201 4.321 4.120 0.001 0.000 0.287 64 V C -0.681 175.460 176.094 0.078 0.000 1.020 64 V CA -0.509 61.906 62.300 0.192 0.000 0.850 64 V CB 1.458 33.314 31.823 0.055 0.000 0.987 64 V HN 0.634 nan 8.190 nan 0.000 0.436 65 Q N 4.454 124.290 119.800 0.059 0.000 2.398 65 Q HA 0.475 4.816 4.340 0.001 0.000 0.251 65 Q C -1.195 174.789 176.000 -0.028 0.000 0.999 65 Q CA -0.446 55.341 55.803 -0.026 0.000 0.874 65 Q CB 1.603 30.285 28.738 -0.093 0.000 1.215 65 Q HN 0.600 nan 8.270 nan 0.000 0.470 66 V N 6.275 126.158 119.914 -0.052 0.000 2.488 66 V HA 0.260 4.380 4.120 0.001 0.000 0.277 66 V C 0.118 176.154 176.094 -0.097 0.000 1.046 66 V CA 0.133 62.413 62.300 -0.033 0.000 0.986 66 V CB 0.868 32.666 31.823 -0.042 0.000 0.989 66 V HN 0.867 nan 8.190 nan 0.000 0.475 67 M N 4.778 124.277 119.600 -0.169 0.000 2.383 67 M HA 0.821 5.301 4.480 0.001 0.000 0.325 67 M C -0.343 175.839 176.300 -0.198 0.000 1.092 67 M CA -0.326 54.862 55.300 -0.187 0.000 0.961 67 M CB 2.192 34.638 32.600 -0.257 0.000 1.672 67 M HN 0.660 nan 8.290 nan 0.000 0.438 68 A N 3.425 126.165 122.820 -0.133 0.000 2.539 68 A HA 0.976 5.297 4.320 0.001 0.000 0.296 68 A C -2.945 174.599 177.584 -0.066 0.000 1.073 68 A CA -1.519 50.457 52.037 -0.101 0.000 0.700 68 A CB 1.689 20.642 19.000 -0.079 0.000 1.296 68 A HN 0.520 nan 8.150 nan 0.000 0.405 69 P HA 0.261 nan 4.420 nan 0.000 0.278 69 P C -0.064 177.225 177.300 -0.019 0.000 1.238 69 P CA -0.168 62.920 63.100 -0.021 0.000 0.794 69 P CB 1.362 33.064 31.700 0.003 0.000 0.955 70 L N 2.033 123.246 121.223 -0.016 0.000 2.408 70 L HA 0.187 4.528 4.340 0.001 0.000 0.215 70 L C 0.545 177.410 176.870 -0.007 0.000 1.081 70 L CA 1.363 56.194 54.840 -0.014 0.000 0.840 70 L CB -0.950 41.100 42.059 -0.015 0.000 1.002 70 L HN 0.599 nan 8.230 nan 0.000 0.468 71 N N -4.216 114.482 118.700 -0.003 0.000 2.484 71 N HA 0.125 4.866 4.740 0.001 0.000 0.269 71 N C -0.060 175.454 175.510 0.007 0.000 1.237 71 N CA -0.558 52.493 53.050 0.001 0.000 0.838 71 N CB 0.226 38.714 38.487 0.000 0.000 1.593 71 N HN -0.246 nan 8.380 nan 0.000 0.485 72 D N 0.033 120.438 120.400 0.008 0.000 2.315 72 D HA -0.130 4.510 4.640 0.001 0.000 0.211 72 D C 0.279 176.589 176.300 0.017 0.000 0.977 72 D CA 1.346 55.354 54.000 0.014 0.000 0.894 72 D CB 0.204 41.010 40.800 0.010 0.000 0.910 72 D HN 0.612 nan 8.370 nan 0.000 0.490 73 E N 0.310 120.517 120.200 0.012 0.000 2.371 73 E HA -0.022 4.329 4.350 0.001 0.000 0.194 73 E C 0.901 177.512 176.600 0.017 0.000 1.012 73 E CA -0.109 56.299 56.400 0.013 0.000 0.860 73 E CB 0.040 29.745 29.700 0.008 0.000 0.811 73 E HN 0.150 nan 8.360 nan 0.000 0.502 74 S N -0.148 115.562 115.700 0.017 0.000 2.584 74 S HA -0.000 4.470 4.470 0.001 0.000 0.270 74 S C 1.574 176.196 174.600 0.037 0.000 1.346 74 S CA 0.171 58.382 58.200 0.018 0.000 1.018 74 S CB 1.169 64.373 63.200 0.008 0.000 0.899 74 S HN 0.273 nan 8.310 nan 0.000 0.542 75 T N -0.586 113.989 114.554 0.035 0.000 2.915 75 T HA -0.089 4.261 4.350 0.001 0.000 0.269 75 T C 1.620 176.393 174.700 0.122 0.000 1.071 75 T CA 1.162 63.303 62.100 0.068 0.000 1.132 75 T CB -0.861 68.033 68.868 0.043 0.000 0.878 75 T HN 0.458 nan 8.240 nan 0.000 0.479 76 V N 2.073 122.026 119.914 0.065 0.000 2.358 76 V HA 0.022 4.142 4.120 0.001 0.000 0.246 76 V C 3.293 179.489 176.094 0.170 0.000 1.047 76 V CA 1.381 63.728 62.300 0.078 0.000 1.035 76 V CB -1.504 30.295 31.823 -0.040 0.000 0.658 76 V HN 0.659 nan 8.190 nan 0.000 0.452 77 A N 0.095 122.978 122.820 0.106 0.000 1.933 77 A HA -0.224 4.097 4.320 0.001 0.000 0.218 77 A C 2.306 179.968 177.584 0.129 0.000 1.175 77 A CA 1.924 54.022 52.037 0.101 0.000 0.628 77 A CB -0.412 18.621 19.000 0.055 0.000 0.814 77 A HN 0.560 nan 8.150 nan 0.000 0.444 78 K N -1.988 118.493 120.400 0.134 0.000 2.097 78 K HA -0.178 4.143 4.320 0.001 0.000 0.205 78 K C 1.803 178.511 176.600 0.181 0.000 1.050 78 K CA 1.427 57.786 56.287 0.119 0.000 0.938 78 K CB -0.241 32.317 32.500 0.096 0.000 0.718 78 K HN 0.717 nan 8.250 nan 0.000 0.442 79 W N 1.863 123.223 121.300 0.099 0.000 2.355 79 W HA -0.140 4.520 4.660 0.001 0.000 0.309 79 W C 1.566 178.234 176.519 0.248 0.000 1.206 79 W CA 1.219 58.676 57.345 0.187 0.000 1.284 79 W CB -0.227 29.361 29.460 0.213 0.000 1.145 79 W HN -0.093 nan 8.180 nan 0.000 0.502 80 L N 0.442 121.955 121.223 0.483 0.000 2.012 80 L HA -0.258 4.082 4.340 0.001 0.000 0.210 80 L C 2.716 179.637 176.870 0.087 0.000 1.073 80 L CA 1.638 56.653 54.840 0.292 0.000 0.748 80 L CB -1.399 40.804 42.059 0.240 0.000 0.891 80 L HN 0.128 nan 8.230 nan 0.000 0.431 81 A N -0.121 122.736 122.820 0.062 0.000 1.933 81 A HA -0.272 4.049 4.320 0.001 0.000 0.218 81 A C 2.373 179.906 177.584 -0.085 0.000 1.175 81 A CA 2.020 54.054 52.037 -0.005 0.000 0.628 81 A CB -0.486 18.515 19.000 0.003 0.000 0.814 81 A HN 0.364 nan 8.150 nan 0.000 0.444 82 K N -0.953 119.361 120.400 -0.143 0.000 2.147 82 K HA -0.182 4.139 4.320 0.001 0.000 0.205 82 K C 0.459 176.736 176.600 -0.539 0.000 1.049 82 K CA 1.517 57.606 56.287 -0.330 0.000 0.936 82 K CB -0.181 32.071 32.500 -0.414 0.000 0.722 82 K HN 0.660 nan 8.250 nan 0.000 0.446 83 H N 0.871 119.714 119.070 -0.377 0.000 2.550 83 H HA 0.229 4.785 4.556 0.001 0.000 0.304 83 H C -0.678 174.538 175.328 -0.186 0.000 1.086 83 H CA -0.321 55.515 56.048 -0.352 0.000 1.089 83 H CB -0.137 29.270 29.762 -0.591 0.000 1.528 83 H HN 0.188 nan 8.280 nan 0.000 0.539 84 N N 1.373 120.017 118.700 -0.092 0.000 2.689 84 N HA -0.214 4.526 4.740 0.001 0.000 0.263 84 N C 1.346 176.853 175.510 -0.005 0.000 0.987 84 N CA 1.300 54.323 53.050 -0.045 0.000 0.782 84 N CB -1.150 37.308 38.487 -0.048 0.000 0.903 84 N HN 0.922 nan 8.380 nan 0.000 0.547 85 G N -0.845 107.964 108.800 0.015 0.000 2.220 85 G HA2 -0.399 3.562 3.960 0.001 0.000 0.269 85 G HA3 -0.399 3.562 3.960 0.001 0.000 0.269 85 G C 0.222 175.159 174.900 0.061 0.000 0.977 85 G CA 0.711 45.835 45.100 0.039 0.000 0.634 85 G HN 0.630 nan 8.290 nan 0.000 0.539 86 R N 0.811 121.350 120.500 0.066 0.000 2.389 86 R HA 0.591 4.931 4.340 0.001 0.000 0.295 86 R C 0.733 177.125 176.300 0.153 0.000 1.075 86 R CA 0.214 56.369 56.100 0.092 0.000 1.005 86 R CB 0.913 31.262 30.300 0.081 0.000 0.987 86 R HN 0.463 nan 8.270 nan 0.000 0.452 87 A N 1.983 124.896 122.820 0.155 0.000 2.351 87 A HA 0.701 5.021 4.320 0.001 0.000 0.257 87 A C 0.407 178.156 177.584 0.275 0.000 1.087 87 A CA 0.286 52.410 52.037 0.145 0.000 0.798 87 A CB 0.932 19.951 19.000 0.032 0.000 1.033 87 A HN 0.823 nan 8.150 nan 0.000 0.488 88 G N -0.760 108.206 108.800 0.275 0.000 2.349 88 G HA2 0.451 4.412 3.960 0.001 0.000 0.294 88 G HA3 0.451 4.412 3.960 0.001 0.000 0.294 88 G C -1.122 173.954 174.900 0.293 0.000 1.380 88 G CA -1.058 44.276 45.100 0.390 0.000 0.811 88 G HN 0.754 nan 8.290 nan 0.000 0.519 89 L N 1.656 123.039 121.223 0.267 0.000 2.534 89 L HA 0.131 4.472 4.340 0.001 0.000 0.271 89 L C 1.628 178.521 176.870 0.038 0.000 1.178 89 L CA -0.467 54.466 54.840 0.155 0.000 0.907 89 L CB 0.675 42.815 42.059 0.134 0.000 1.164 89 L HN 0.773 nan 8.230 nan 0.000 0.482 90 H N 4.372 123.302 119.070 -0.233 0.000 2.361 90 H HA 0.113 4.669 4.556 0.001 0.000 0.308 90 H C 0.073 175.387 175.328 -0.024 0.000 1.053 90 H CA 0.914 56.731 56.048 -0.385 0.000 1.377 90 H CB 0.719 30.121 29.762 -0.600 0.000 1.434 90 H HN 0.786 nan 8.280 nan 0.000 0.548 91 H N -1.676 117.450 119.070 0.095 0.000 2.950 91 H HA 0.278 4.835 4.556 0.001 0.000 0.307 91 H C -1.347 174.012 175.328 0.052 0.000 1.403 91 H CA -0.914 55.176 56.048 0.070 0.000 1.145 91 H CB 1.010 30.870 29.762 0.163 0.000 1.844 91 H HN 0.073 nan 8.280 nan 0.000 0.515 92 M N 1.050 120.684 119.600 0.058 0.000 2.537 92 M HA 0.656 5.137 4.480 0.001 0.000 0.324 92 M C -0.474 175.767 176.300 -0.098 0.000 1.187 92 M CA -0.817 54.463 55.300 -0.033 0.000 0.993 92 M CB 2.206 34.831 32.600 0.042 0.000 1.666 92 M HN 0.745 nan 8.290 nan 0.000 0.461 93 A N 2.256 124.961 122.820 -0.192 0.000 2.343 93 A HA 0.738 5.059 4.320 0.001 0.000 0.308 93 A C -2.073 175.548 177.584 0.062 0.000 1.092 93 A CA -0.548 51.327 52.037 -0.270 0.000 0.751 93 A CB 0.853 19.415 19.000 -0.729 0.000 1.203 93 A HN 0.793 nan 8.150 nan 0.000 0.452 94 W N 1.728 122.939 121.300 -0.150 0.000 2.429 94 W HA 0.515 5.176 4.660 0.001 0.000 0.314 94 W C 0.561 177.130 176.519 0.084 0.000 1.062 94 W CA -1.181 56.114 57.345 -0.083 0.000 1.211 94 W CB 0.923 30.192 29.460 -0.320 0.000 1.305 94 W HN 0.712 nan 8.180 nan 0.000 0.476 95 R N 2.548 123.229 120.500 0.303 0.000 2.389 95 R HA 0.433 4.773 4.340 0.001 0.000 0.295 95 R C -0.362 176.067 176.300 0.215 0.000 1.075 95 R CA -0.113 56.103 56.100 0.194 0.000 1.005 95 R CB 0.796 31.108 30.300 0.020 0.000 0.987 95 R HN 0.413 nan 8.270 nan 0.000 0.452 96 V N 0.485 120.486 119.914 0.144 0.000 3.001 96 V HA 0.298 4.419 4.120 0.001 0.000 0.314 96 V C 0.131 176.227 176.094 0.003 0.000 1.099 96 V CA -0.744 61.591 62.300 0.059 0.000 0.989 96 V CB 2.021 33.858 31.823 0.024 0.000 1.040 96 V HN 0.794 nan 8.190 nan 0.000 0.434 97 D N 0.759 121.140 120.400 -0.032 0.000 2.183 97 D HA 0.001 4.642 4.640 0.001 0.000 0.205 97 D C 0.341 176.635 176.300 -0.010 0.000 0.962 97 D CA 1.348 55.330 54.000 -0.029 0.000 0.849 97 D CB 0.364 41.140 40.800 -0.040 0.000 0.978 97 D HN 0.800 nan 8.370 nan 0.000 0.488 98 D N 0.409 120.796 120.400 -0.021 0.000 2.358 98 D HA 0.019 4.659 4.640 0.001 0.000 0.253 98 D C 1.077 177.371 176.300 -0.010 0.000 1.288 98 D CA -0.464 53.529 54.000 -0.011 0.000 0.950 98 D CB 0.758 41.545 40.800 -0.021 0.000 1.197 98 D HN -0.039 nan 8.370 nan 0.000 0.550 99 I N 2.737 123.317 120.570 0.017 0.000 2.264 99 I HA -0.221 3.949 4.170 0.001 0.000 0.248 99 I C 1.273 177.399 176.117 0.015 0.000 1.111 99 I CA 1.425 62.740 61.300 0.026 0.000 1.382 99 I CB -0.074 37.957 38.000 0.051 0.000 1.060 99 I HN 0.448 nan 8.210 nan 0.000 0.418 100 D N 0.741 121.149 120.400 0.014 0.000 2.097 100 D HA -0.122 4.518 4.640 0.001 0.000 0.197 100 D C 2.166 178.464 176.300 -0.003 0.000 0.984 100 D CA 1.476 55.483 54.000 0.011 0.000 0.826 100 D CB -0.005 40.803 40.800 0.013 0.000 0.973 100 D HN 0.381 nan 8.370 nan 0.000 0.460 101 A N 1.130 123.941 122.820 -0.015 0.000 1.841 101 A HA -0.171 4.150 4.320 0.001 0.000 0.216 101 A C 2.613 180.172 177.584 -0.043 0.000 1.199 101 A CA 1.756 53.776 52.037 -0.028 0.000 0.621 101 A CB -1.047 17.931 19.000 -0.038 0.000 0.835 101 A HN 0.122 nan 8.150 nan 0.000 0.445 102 V N 0.134 120.006 119.914 -0.069 0.000 2.317 102 V HA -0.286 3.835 4.120 0.001 0.000 0.251 102 V C 2.803 178.869 176.094 -0.047 0.000 1.065 102 V CA 2.469 64.704 62.300 -0.107 0.000 1.049 102 V CB -1.020 30.693 31.823 -0.182 0.000 0.651 102 V HN 0.572 nan 8.190 nan 0.000 0.450 103 S N -0.156 115.535 115.700 -0.015 0.000 2.356 103 S HA -0.181 4.289 4.470 0.001 0.000 0.223 103 S C 2.237 176.837 174.600 -0.001 0.000 1.032 103 S CA 1.482 59.685 58.200 0.005 0.000 1.005 103 S CB -0.524 62.686 63.200 0.016 0.000 0.867 103 S HN 0.681 nan 8.310 nan 0.000 0.449 104 A N 1.229 124.046 122.820 -0.005 0.000 1.877 104 A HA -0.131 4.190 4.320 0.001 0.000 0.216 104 A C 2.339 179.919 177.584 -0.006 0.000 1.186 104 A CA 2.159 54.194 52.037 -0.004 0.000 0.620 104 A CB -1.442 17.556 19.000 -0.005 0.000 0.822 104 A HN 0.491 nan 8.150 nan 0.000 0.443 105 T N 0.556 115.101 114.554 -0.015 0.000 2.684 105 T HA -0.120 4.230 4.350 0.001 0.000 0.267 105 T C 1.820 176.521 174.700 0.002 0.000 1.036 105 T CA 1.555 63.646 62.100 -0.014 0.000 1.148 105 T CB -0.404 68.443 68.868 -0.035 0.000 0.863 105 T HN 0.362 nan 8.240 nan 0.000 0.436 106 L N 0.221 121.450 121.223 0.010 0.000 2.056 106 L HA -0.061 4.279 4.340 0.001 0.000 0.207 106 L C 2.931 179.812 176.870 0.018 0.000 1.078 106 L CA 1.331 56.192 54.840 0.035 0.000 0.749 106 L CB -0.454 41.642 42.059 0.060 0.000 0.901 106 L HN 0.166 nan 8.230 nan 0.000 0.433 107 R N -0.017 120.485 120.500 0.004 0.000 2.091 107 R HA -0.229 4.111 4.340 0.001 0.000 0.238 107 R C 2.174 178.474 176.300 0.001 0.000 1.136 107 R CA 1.648 57.744 56.100 -0.006 0.000 0.959 107 R CB -0.338 29.958 30.300 -0.008 0.000 0.856 107 R HN 0.398 nan 8.270 nan 0.000 0.437 108 E N 1.003 121.206 120.200 0.004 0.000 2.265 108 E HA -0.176 4.174 4.350 0.001 0.000 0.196 108 E C 1.254 177.861 176.600 0.011 0.000 0.996 108 E CA 0.952 57.356 56.400 0.006 0.000 0.832 108 E CB 0.180 29.882 29.700 0.005 0.000 0.756 108 E HN 0.252 nan 8.360 nan 0.000 0.491 109 R N -1.249 119.260 120.500 0.016 0.000 2.359 109 R HA 0.151 4.491 4.340 0.001 0.000 0.231 109 R C 0.967 177.280 176.300 0.022 0.000 0.913 109 R CA 0.474 56.588 56.100 0.023 0.000 1.075 109 R CB 0.818 31.140 30.300 0.036 0.000 1.087 109 R HN 0.288 nan 8.270 nan 0.000 0.515 110 G N 0.386 109.195 108.800 0.014 0.000 2.176 110 G HA2 -0.247 3.714 3.960 0.001 0.000 0.232 110 G HA3 -0.247 3.714 3.960 0.001 0.000 0.232 110 G C 0.215 175.116 174.900 0.003 0.000 0.986 110 G CA -0.166 44.940 45.100 0.011 0.000 0.643 110 G HN 0.122 nan 8.290 nan 0.000 0.522 111 V N 2.748 122.663 119.914 0.000 0.000 2.637 111 V HA 0.388 4.508 4.120 0.001 0.000 0.296 111 V C 0.438 176.487 176.094 -0.074 0.000 1.046 111 V CA -0.067 62.221 62.300 -0.020 0.000 1.066 111 V CB 1.533 33.357 31.823 0.002 0.000 0.968 111 V HN 0.406 nan 8.190 nan 0.000 0.483 112 Q N 5.003 124.717 119.800 -0.144 0.000 2.271 112 Q HA 0.609 4.949 4.340 0.001 0.000 0.258 112 Q C -0.786 174.888 176.000 -0.544 0.000 0.936 112 Q CA -0.391 55.210 55.803 -0.338 0.000 0.909 112 Q CB 2.376 30.892 28.738 -0.370 0.000 1.253 112 Q HN 0.578 nan 8.270 nan 0.000 0.440 113 L N 1.737 122.677 121.223 -0.473 0.000 2.332 113 L HA 0.383 4.723 4.340 0.001 0.000 0.269 113 L C 1.510 178.205 176.870 -0.292 0.000 1.016 113 L CA -0.657 53.993 54.840 -0.317 0.000 0.809 113 L CB 1.127 43.114 42.059 -0.120 0.000 1.280 113 L HN 0.525 nan 8.230 nan 0.000 0.447 114 L N 0.226 121.389 121.223 -0.100 0.000 2.049 114 L HA 0.001 4.341 4.340 0.001 0.000 0.203 114 L C -0.117 176.747 176.870 -0.010 0.000 1.074 114 L CA 1.116 55.933 54.840 -0.039 0.000 0.749 114 L CB 0.212 42.067 42.059 -0.340 0.000 0.907 114 L HN 0.409 nan 8.230 nan 0.000 0.439 115 Y N 0.113 120.487 120.300 0.122 0.000 2.334 115 Y HA 0.166 4.716 4.550 0.001 0.000 0.328 115 Y C 1.079 177.015 175.900 0.059 0.000 1.130 115 Y CA -1.644 56.510 58.100 0.089 0.000 1.163 115 Y CB 0.405 38.921 38.460 0.093 0.000 1.207 115 Y HN 0.020 nan 8.280 nan 0.000 0.471 116 D N 0.783 121.309 120.400 0.209 0.000 2.178 116 D HA -0.098 4.542 4.640 0.001 0.000 0.201 116 D C 0.142 176.509 176.300 0.112 0.000 0.980 116 D CA 1.478 55.549 54.000 0.119 0.000 0.842 116 D CB 0.313 41.165 40.800 0.088 0.000 0.948 116 D HN 0.538 nan 8.370 nan 0.000 0.472 117 E N -0.788 119.496 120.200 0.139 0.000 2.288 117 E HA 0.392 4.742 4.350 0.001 0.000 0.268 117 E C -2.546 174.141 176.600 0.144 0.000 0.885 117 E CA -2.416 54.047 56.400 0.105 0.000 0.767 117 E CB 2.087 31.822 29.700 0.058 0.000 1.220 117 E HN -0.233 nan 8.360 nan 0.000 0.427 118 P HA 0.041 nan 4.420 nan 0.000 0.266 118 P C -1.022 176.335 177.300 0.094 0.000 1.193 118 P CA 0.047 63.230 63.100 0.140 0.000 0.770 118 P CB 0.497 32.251 31.700 0.090 0.000 0.836 119 K N 1.994 122.466 120.400 0.121 0.000 2.281 119 K HA 0.541 4.861 4.320 0.001 0.000 0.242 119 K C -1.157 175.471 176.600 0.047 0.000 0.971 119 K CA -0.912 55.372 56.287 -0.005 0.000 0.834 119 K CB 0.625 33.019 32.500 -0.176 0.000 1.181 119 K HN 0.160 nan 8.250 nan 0.000 0.435 120 L N 2.291 123.521 121.223 0.011 0.000 2.331 120 L HA 0.457 4.798 4.340 0.001 0.000 0.278 120 L C 0.602 177.503 176.870 0.052 0.000 1.106 120 L CA 0.834 55.691 54.840 0.029 0.000 0.824 120 L CB 0.902 42.965 42.059 0.008 0.000 1.142 120 L HN 0.820 nan 8.230 nan 0.000 0.443 121 G N 1.671 110.509 108.800 0.064 0.000 3.194 121 G HA2 0.456 4.416 3.960 0.001 0.000 0.160 121 G HA3 0.456 4.416 3.960 0.001 0.000 0.160 121 G C -0.602 174.328 174.900 0.049 0.000 1.267 121 G CA 0.193 45.343 45.100 0.082 0.000 0.962 121 G HN 0.566 nan 8.290 nan 0.000 0.612 122 T N -2.675 111.905 114.554 0.044 0.000 2.806 122 T HA 0.467 4.818 4.350 0.001 0.000 0.290 122 T C 1.141 175.811 174.700 -0.050 0.000 0.966 122 T CA 0.749 62.861 62.100 0.019 0.000 1.060 122 T CB 1.052 69.943 68.868 0.038 0.000 0.927 122 T HN 2.169 nan 8.240 nan 0.000 0.485 123 G N 1.616 110.376 108.800 -0.067 0.000 2.148 123 G HA2 0.115 4.075 3.960 0.001 0.000 0.254 123 G HA3 0.115 4.075 3.960 0.001 0.000 0.254 123 G C 1.027 175.859 174.900 -0.113 0.000 0.981 123 G CA 0.384 45.397 45.100 -0.146 0.000 0.670 123 G HN 2.409 nan 8.290 nan 0.000 0.528 124 G N -1.397 107.369 108.800 -0.057 0.000 2.157 124 G HA2 -0.278 3.683 3.960 0.001 0.000 0.248 124 G HA3 -0.278 3.683 3.960 0.001 0.000 0.248 124 G C 0.177 175.067 174.900 -0.018 0.000 0.979 124 G CA 0.461 45.541 45.100 -0.033 0.000 0.650 124 G HN 1.049 nan 8.290 nan 0.000 0.529 125 N N 0.708 119.394 118.700 -0.023 0.000 2.492 125 N HA 0.294 5.034 4.740 0.001 0.000 0.260 125 N C 0.618 176.165 175.510 0.061 0.000 1.215 125 N CA 0.261 53.327 53.050 0.027 0.000 0.923 125 N CB 0.401 38.914 38.487 0.043 0.000 1.092 125 N HN 0.441 nan 8.380 nan 0.000 0.448 126 R N 1.923 122.472 120.500 0.082 0.000 2.265 126 R HA 0.518 4.858 4.340 0.001 0.000 0.319 126 R C 0.290 176.647 176.300 0.096 0.000 1.006 126 R CA -0.451 55.697 56.100 0.081 0.000 0.880 126 R CB 0.808 31.151 30.300 0.071 0.000 1.077 126 R HN 0.618 nan 8.270 nan 0.000 0.454 127 I N -1.254 119.383 120.570 0.111 0.000 3.145 127 I HA 0.646 4.816 4.170 0.001 0.000 0.313 127 I C -1.007 175.200 176.117 0.150 0.000 1.122 127 I CA -1.027 60.323 61.300 0.084 0.000 0.987 127 I CB 2.814 40.849 38.000 0.059 0.000 1.236 127 I HN 0.424 nan 8.210 nan 0.000 0.453 128 N N 0.756 119.439 118.700 -0.028 0.000 3.116 128 N HA 0.595 5.335 4.740 0.001 0.000 0.244 128 N C -2.172 173.140 175.510 -0.330 0.000 1.485 128 N CA -0.398 52.661 53.050 0.014 0.000 0.884 128 N CB 2.137 40.662 38.487 0.062 0.000 1.415 128 N HN 0.626 nan 8.380 nan 0.000 0.524 129 F N 0.607 120.410 119.950 -0.245 0.000 2.588 129 F HA 0.566 5.093 4.527 0.001 0.000 0.310 129 F C 0.424 176.116 175.800 -0.181 0.000 1.082 129 F CA -0.611 57.258 58.000 -0.218 0.000 0.929 129 F CB 1.604 40.445 39.000 -0.264 0.000 1.254 129 F HN 0.188 nan 8.300 nan 0.000 0.455 130 M N 1.971 121.583 119.600 0.020 0.000 2.274 130 M HA 0.299 4.779 4.480 0.001 0.000 0.344 130 M C -0.193 176.153 176.300 0.076 0.000 1.161 130 M CA -0.288 54.995 55.300 -0.028 0.000 1.126 130 M CB 0.792 33.343 32.600 -0.081 0.000 1.522 130 M HN 0.576 nan 8.290 nan 0.000 0.461 131 H N 2.081 121.132 119.070 -0.031 0.000 2.897 131 H HA -0.003 4.553 4.556 0.001 0.000 0.347 131 H C -1.608 173.701 175.328 -0.032 0.000 1.068 131 H CA -1.406 54.621 56.048 -0.034 0.000 1.426 131 H CB 0.311 30.058 29.762 -0.025 0.000 1.410 131 H HN 0.440 nan 8.280 nan 0.000 0.597 132 P HA -0.272 nan 4.420 nan 0.000 0.218 132 P C 1.232 178.554 177.300 0.036 0.000 1.154 132 P CA 1.511 64.631 63.100 0.033 0.000 0.872 132 P CB 0.280 31.985 31.700 0.009 0.000 0.790 133 K N -0.604 119.829 120.400 0.055 0.000 2.032 133 K HA -0.069 4.252 4.320 0.001 0.000 0.209 133 K C 2.176 178.801 176.600 0.042 0.000 1.048 133 K CA 1.488 57.803 56.287 0.047 0.000 0.927 133 K CB -1.406 31.130 32.500 0.060 0.000 0.712 133 K HN 0.139 nan 8.250 nan 0.000 0.441 134 S N 0.353 116.083 115.700 0.051 0.000 2.419 134 S HA -0.078 4.393 4.470 0.001 0.000 0.233 134 S C 1.843 176.440 174.600 -0.004 0.000 1.016 134 S CA 1.277 59.489 58.200 0.019 0.000 0.974 134 S CB -0.229 62.969 63.200 -0.004 0.000 0.786 134 S HN 0.588 nan 8.310 nan 0.000 0.492 135 G N 0.428 109.219 108.800 -0.015 0.000 3.042 135 G HA2 0.078 4.038 3.960 0.001 0.000 0.212 135 G HA3 0.078 4.038 3.960 0.001 0.000 0.212 135 G C 0.023 174.916 174.900 -0.012 0.000 1.166 135 G CA -0.332 44.737 45.100 -0.051 0.000 0.767 135 G HN 0.187 nan 8.290 nan 0.000 0.546 136 K N -0.444 119.962 120.400 0.011 0.000 3.244 136 K HA -0.202 4.118 4.320 0.001 0.000 0.270 136 K C 1.319 177.932 176.600 0.022 0.000 1.016 136 K CA 1.017 57.317 56.287 0.022 0.000 0.754 136 K CB -1.814 30.704 32.500 0.030 0.000 1.326 136 K HN 1.167 nan 8.250 nan 0.000 0.465 137 G N -1.297 107.515 108.800 0.020 0.000 4.240 137 G HA2 -0.317 3.644 3.960 0.001 0.000 0.254 137 G HA3 -0.317 3.644 3.960 0.001 0.000 0.254 137 G C 0.156 175.071 174.900 0.025 0.000 1.712 137 G CA 0.024 45.140 45.100 0.026 0.000 1.374 137 G HN 0.791 nan 8.290 nan 0.000 0.631 138 V N 2.976 122.905 119.914 0.024 0.000 2.814 138 V HA 0.456 4.576 4.120 0.001 0.000 0.307 138 V C 0.736 176.826 176.094 -0.007 0.000 1.089 138 V CA 0.571 62.883 62.300 0.020 0.000 1.212 138 V CB 1.194 33.029 31.823 0.018 0.000 0.912 138 V HN 1.282 nan 8.190 nan 0.000 0.497 139 L N 8.052 129.285 121.223 0.016 0.000 2.278 139 L HA 0.526 4.866 4.340 0.001 0.000 0.287 139 L C -0.245 176.627 176.870 0.003 0.000 1.072 139 L CA 0.442 55.296 54.840 0.023 0.000 0.819 139 L CB 0.343 42.419 42.059 0.029 0.000 1.176 139 L HN 0.608 nan 8.230 nan 0.000 0.435 140 I N 5.164 125.656 120.570 -0.130 0.000 2.362 140 I HA 0.358 4.528 4.170 0.001 0.000 0.289 140 I C -0.030 175.874 176.117 -0.354 0.000 0.994 140 I CA -0.510 60.558 61.300 -0.386 0.000 1.158 140 I CB 1.577 39.109 38.000 -0.779 0.000 1.315 140 I HN 0.635 nan 8.210 nan 0.000 0.451 141 E N 7.460 127.415 120.200 -0.407 0.000 2.242 141 E HA 0.552 4.903 4.350 0.001 0.000 0.275 141 E C -1.471 174.884 176.600 -0.407 0.000 1.002 141 E CA -0.657 55.352 56.400 -0.653 0.000 0.841 141 E CB 1.425 30.598 29.700 -0.878 0.000 1.109 141 E HN 0.523 nan 8.360 nan 0.000 0.394 142 L N 2.885 123.920 121.223 -0.313 0.000 2.317 142 L HA 0.466 4.806 4.340 0.001 0.000 0.281 142 L C 0.003 176.859 176.870 -0.024 0.000 1.024 142 L CA -0.630 54.190 54.840 -0.033 0.000 0.810 142 L CB 1.917 44.002 42.059 0.042 0.000 1.240 142 L HN 0.542 nan 8.230 nan 0.000 0.427 143 T N 2.388 117.001 114.554 0.099 0.000 3.071 143 T HA 0.239 4.589 4.350 0.001 0.000 0.311 143 T C -1.175 173.643 174.700 0.197 0.000 1.042 143 T CA -0.507 61.676 62.100 0.139 0.000 1.028 143 T CB 1.549 70.532 68.868 0.190 0.000 1.068 143 T HN 0.669 nan 8.240 nan 0.000 0.451 144 Q N 3.820 123.731 119.800 0.185 0.000 2.274 144 Q HA 0.434 4.774 4.340 0.001 0.000 0.260 144 Q C -1.162 175.023 176.000 0.309 0.000 0.974 144 Q CA -0.755 55.163 55.803 0.192 0.000 0.876 144 Q CB 0.968 29.775 28.738 0.115 0.000 1.297 144 Q HN 0.654 nan 8.270 nan 0.000 0.446 145 Y N 3.236 123.558 120.300 0.036 0.000 2.336 145 Y HA 0.164 4.714 4.550 0.001 0.000 0.331 145 Y C -1.741 174.168 175.900 0.014 0.000 1.211 145 Y CA -2.348 55.766 58.100 0.024 0.000 1.346 145 Y CB 0.366 38.834 38.460 0.013 0.000 1.271 145 Y HN 0.473 nan 8.280 nan 0.000 0.538 146 P HA 0.078 nan 4.420 nan 0.000 0.266 146 P C -0.895 176.435 177.300 0.049 0.000 1.419 146 P CA 0.307 63.429 63.100 0.037 0.000 1.112 146 P CB 0.153 31.840 31.700 -0.022 0.000 1.438 147 K N 0.000 120.438 120.400 0.063 0.000 2.780 147 K HA 0.000 4.320 4.320 0.001 0.000 0.191 147 K CA 0.000 56.317 56.287 0.050 0.000 0.838 147 K CB 0.000 32.538 32.500 0.064 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543