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 2ae6_1_A DATA FIRST_RESID 2 DATA SEQUENCE STSLTIRLVA EADWPALHAL DQIIXXXXXX XXXXXXXSLA AYQEKXKDET DATA SEQUENCE IFVAISGQQL AGFIEVHPPT SLAAHQKQWL LSIGVSPDFQ DQGIGGSLLS DATA SEQUENCE YIKDXAEISG IHKLSLRVXA TNQEAIRFYE KHGFVQEAHF KEEFYINGHY DATA SEQUENCE CDDYQYAYFI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.016 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.206 63.200 0.011 0.000 0.593 3 T N 2.531 117.096 114.554 0.018 0.000 2.848 3 T HA 0.694 5.044 4.350 -0.000 0.000 0.285 3 T C -1.113 173.599 174.700 0.020 0.000 0.995 3 T CA -0.371 61.743 62.100 0.024 0.000 0.970 3 T CB 1.639 70.524 68.868 0.029 0.000 0.976 3 T HN 0.474 nan 8.240 nan 0.000 0.441 4 S N 3.075 118.786 115.700 0.018 0.000 2.500 4 S HA 0.758 5.227 4.470 -0.000 0.000 0.301 4 S C -1.357 173.241 174.600 -0.003 0.000 1.092 4 S CA -0.749 57.456 58.200 0.007 0.000 1.030 4 S CB 0.730 63.932 63.200 0.004 0.000 1.031 4 S HN 0.605 nan 8.310 nan 0.000 0.483 5 L N 4.516 125.732 121.223 -0.012 0.000 2.372 5 L HA 0.574 4.914 4.340 -0.000 0.000 0.274 5 L C -1.079 175.765 176.870 -0.043 0.000 0.988 5 L CA -0.154 54.665 54.840 -0.035 0.000 0.833 5 L CB 1.633 43.676 42.059 -0.026 0.000 1.236 5 L HN 0.650 nan 8.230 nan 0.000 0.410 6 T N 5.935 120.449 114.554 -0.067 0.000 2.829 6 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 6 T C -0.251 174.377 174.700 -0.121 0.000 0.999 6 T CA -0.256 61.802 62.100 -0.070 0.000 0.983 6 T CB 1.803 70.640 68.868 -0.051 0.000 0.968 6 T HN 0.414 nan 8.240 nan 0.000 0.446 7 I N 4.060 124.529 120.570 -0.167 0.000 2.436 7 I HA 0.668 4.838 4.170 -0.000 0.000 0.289 7 I C -0.051 175.849 176.117 -0.362 0.000 1.010 7 I CA -0.847 60.255 61.300 -0.329 0.000 1.098 7 I CB 1.543 39.220 38.000 -0.538 0.000 1.266 7 I HN 0.646 nan 8.210 nan 0.000 0.434 8 R N 4.310 124.668 120.500 -0.236 0.000 2.733 8 R HA 0.584 4.924 4.340 -0.000 0.000 0.272 8 R C -1.598 174.769 176.300 0.112 0.000 1.029 8 R CA -1.097 54.993 56.100 -0.016 0.000 0.888 8 R CB 0.834 31.138 30.300 0.006 0.000 1.251 8 R HN 0.310 nan 8.270 nan 0.000 0.464 9 L N 1.307 122.642 121.223 0.188 0.000 2.485 9 L HA 0.171 4.511 4.340 -0.000 0.000 0.275 9 L C 0.176 176.972 176.870 -0.123 0.000 1.207 9 L CA 0.132 54.944 54.840 -0.046 0.000 0.855 9 L CB 1.054 43.086 42.059 -0.046 0.000 1.114 9 L HN 0.540 nan 8.230 nan 0.000 0.485 10 V N 5.424 125.193 119.914 -0.242 0.000 3.032 10 V HA 0.429 4.549 4.120 -0.000 0.000 0.307 10 V C 0.380 176.373 176.094 -0.168 0.000 1.097 10 V CA 0.363 62.496 62.300 -0.278 0.000 1.191 10 V CB 0.821 32.366 31.823 -0.462 0.000 0.964 10 V HN 1.104 nan 8.190 nan 0.000 0.494 11 A N 3.936 126.650 122.820 -0.177 0.000 2.414 11 A HA 0.566 4.886 4.320 -0.000 0.000 0.306 11 A C 0.578 178.185 177.584 0.038 0.000 1.054 11 A CA -0.246 51.770 52.037 -0.036 0.000 0.724 11 A CB 1.282 20.265 19.000 -0.028 0.000 1.267 11 A HN 0.933 nan 8.150 nan 0.000 0.418 12 E N 1.074 121.398 120.200 0.206 0.000 2.164 12 E HA -0.353 3.997 4.350 -0.000 0.000 0.206 12 E C 2.063 178.830 176.600 0.278 0.000 1.032 12 E CA 2.028 58.640 56.400 0.353 0.000 0.832 12 E CB -0.198 29.606 29.700 0.174 0.000 0.742 12 E HN 0.815 nan 8.360 nan 0.000 0.460 13 A N 1.364 124.253 122.820 0.115 0.000 1.972 13 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 13 A C 1.618 179.221 177.584 0.033 0.000 1.169 13 A CA 1.715 53.792 52.037 0.066 0.000 0.635 13 A CB -0.233 18.782 19.000 0.026 0.000 0.810 13 A HN 0.147 nan 8.150 nan 0.000 0.446 14 D N -1.284 119.078 120.400 -0.063 0.000 2.224 14 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 14 D C 1.579 177.792 176.300 -0.144 0.000 0.965 14 D CA 0.722 54.618 54.000 -0.174 0.000 0.852 14 D CB -0.385 40.207 40.800 -0.347 0.000 0.947 14 D HN 0.752 nan 8.370 nan 0.000 0.494 15 W N 1.761 123.071 121.300 0.017 0.000 2.321 15 W HA -0.131 4.529 4.660 -0.000 0.000 0.306 15 W C -0.389 176.179 176.519 0.081 0.000 1.217 15 W CA 0.773 58.153 57.345 0.057 0.000 1.257 15 W CB -1.640 27.841 29.460 0.036 0.000 1.145 15 W HN 0.168 nan 8.180 nan 0.000 0.509 16 P HA -0.263 nan 4.420 nan 0.000 0.215 16 P C 1.383 178.762 177.300 0.132 0.000 1.157 16 P CA 3.009 66.211 63.100 0.170 0.000 0.874 16 P CB -0.461 31.303 31.700 0.107 0.000 0.790 17 A N -0.786 122.075 122.820 0.069 0.000 1.898 17 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 17 A C 2.299 179.881 177.584 -0.003 0.000 1.181 17 A CA 1.334 53.383 52.037 0.021 0.000 0.620 17 A CB -1.593 17.400 19.000 -0.011 0.000 0.819 17 A HN 0.074 nan 8.150 nan 0.000 0.442 18 L N -0.910 120.303 121.223 -0.016 0.000 2.042 18 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 18 L C 2.462 179.276 176.870 -0.094 0.000 1.076 18 L CA 2.341 57.150 54.840 -0.050 0.000 0.749 18 L CB -0.823 41.178 42.059 -0.097 0.000 0.893 18 L HN 0.682 nan 8.230 nan 0.000 0.432 19 H N -0.606 118.380 119.070 -0.140 0.000 2.293 19 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 19 H C 2.107 177.255 175.328 -0.300 0.000 1.082 19 H CA 1.753 57.538 56.048 -0.438 0.000 1.308 19 H CB -0.174 29.496 29.762 -0.154 0.000 1.375 19 H HN 0.282 nan 8.280 nan 0.000 0.495 20 A N 1.055 123.751 122.820 -0.206 0.000 1.940 20 A HA -0.151 4.168 4.320 -0.000 0.000 0.219 20 A C 2.660 180.137 177.584 -0.178 0.000 1.176 20 A CA 1.675 53.593 52.037 -0.198 0.000 0.631 20 A CB -1.041 17.928 19.000 -0.051 0.000 0.814 20 A HN 0.557 nan 8.150 nan 0.000 0.446 21 L N -0.778 120.372 121.223 -0.122 0.000 2.044 21 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 21 L C 2.296 179.131 176.870 -0.059 0.000 1.075 21 L CA 2.097 56.912 54.840 -0.042 0.000 0.747 21 L CB -0.482 41.604 42.059 0.046 0.000 0.903 21 L HN 0.482 nan 8.230 nan 0.000 0.435 22 D N -0.508 119.801 120.400 -0.153 0.000 2.265 22 D HA -0.235 4.405 4.640 -0.000 0.000 0.208 22 D C 1.906 178.113 176.300 -0.156 0.000 0.977 22 D CA 1.047 54.968 54.000 -0.133 0.000 0.871 22 D CB 0.197 40.843 40.800 -0.257 0.000 0.925 22 D HN 0.531 nan 8.370 nan 0.000 0.485 23 Q N -0.432 119.218 119.800 -0.250 0.000 2.291 23 Q HA -0.058 4.282 4.340 -0.000 0.000 0.205 23 Q C 2.162 178.097 176.000 -0.109 0.000 0.970 23 Q CA 0.653 56.334 55.803 -0.204 0.000 0.876 23 Q CB 0.341 28.912 28.738 -0.278 0.000 0.935 23 Q HN 0.467 nan 8.270 nan 0.000 0.455 24 I N 0.030 120.553 120.570 -0.078 0.000 2.556 24 I HA -0.023 4.146 4.170 -0.000 0.000 0.251 24 I C 1.117 177.222 176.117 -0.019 0.000 1.105 24 I CA -0.233 61.042 61.300 -0.042 0.000 1.436 24 I CB -0.206 37.777 38.000 -0.028 0.000 1.139 24 I HN 0.085 nan 8.210 nan 0.000 0.438 40 L N 1.775 122.857 121.223 -0.235 0.000 2.044 40 L HA 0.416 4.756 4.340 -0.000 0.000 0.205 40 L C 2.508 179.285 176.870 -0.155 0.000 1.075 40 L CA 1.862 56.606 54.840 -0.161 0.000 0.747 40 L CB -0.290 41.709 42.059 -0.101 0.000 0.903 40 L HN 0.688 nan 8.230 nan 0.000 0.435 41 A N -1.743 120.990 122.820 -0.145 0.000 2.127 41 A HA 0.329 4.649 4.320 -0.000 0.000 0.204 41 A C 2.169 179.661 177.584 -0.154 0.000 1.243 41 A CA 0.608 52.548 52.037 -0.161 0.000 0.887 41 A CB -0.303 18.620 19.000 -0.128 0.000 0.933 41 A HN 0.395 nan 8.150 nan 0.000 0.479 42 A N -0.646 122.111 122.820 -0.105 0.000 1.865 42 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 42 A C 2.094 179.659 177.584 -0.032 0.000 1.191 42 A CA 1.841 53.843 52.037 -0.058 0.000 0.623 42 A CB -0.911 18.079 19.000 -0.017 0.000 0.826 42 A HN 0.690 nan 8.150 nan 0.000 0.444 43 Y N -0.039 120.184 120.300 -0.128 0.000 2.263 43 Y HA -0.129 4.421 4.550 -0.000 0.000 0.292 43 Y C 2.564 178.333 175.900 -0.219 0.000 1.130 43 Y CA 2.069 60.128 58.100 -0.069 0.000 1.179 43 Y CB -0.322 38.199 38.460 0.102 0.000 0.998 43 Y HN 0.483 nan 8.280 nan 0.000 0.532 44 Q N -0.185 119.394 119.800 -0.368 0.000 2.123 44 Q HA -0.190 4.150 4.340 -0.000 0.000 0.199 44 Q C 2.244 177.763 176.000 -0.801 0.000 0.966 44 Q CA 1.637 56.928 55.803 -0.854 0.000 0.845 44 Q CB -0.083 28.250 28.738 -0.675 0.000 0.907 44 Q HN 0.557 nan 8.270 nan 0.000 0.439 45 E N 0.360 120.282 120.200 -0.463 0.000 2.102 45 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 45 E C 0.420 176.842 176.600 -0.296 0.000 0.971 45 E CA 0.102 56.295 56.400 -0.344 0.000 0.821 45 E CB 0.251 29.815 29.700 -0.227 0.000 0.777 45 E HN 0.091 nan 8.360 nan 0.000 0.460 49 D N 1.594 121.935 120.400 -0.098 0.000 2.277 49 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 49 D C -0.131 176.144 176.300 -0.042 0.000 0.962 49 D CA 0.842 54.806 54.000 -0.060 0.000 0.865 49 D CB 0.378 41.141 40.800 -0.063 0.000 0.939 49 D HN 0.258 nan 8.370 nan 0.000 0.510 50 E N 1.151 121.323 120.200 -0.048 0.000 2.383 50 E HA 0.098 4.448 4.350 -0.000 0.000 0.264 50 E C -0.161 176.404 176.600 -0.058 0.000 1.050 50 E CA 0.249 56.625 56.400 -0.041 0.000 0.896 50 E CB 1.048 30.722 29.700 -0.043 0.000 0.982 50 E HN -0.105 nan 8.360 nan 0.000 0.424 51 T N 3.797 118.297 114.554 -0.090 0.000 2.863 51 T HA 0.400 4.750 4.350 -0.000 0.000 0.299 51 T C 0.436 174.966 174.700 -0.283 0.000 0.973 51 T CA -0.213 61.759 62.100 -0.212 0.000 0.994 51 T CB -0.423 68.321 68.868 -0.206 0.000 0.961 51 T HN 0.197 nan 8.240 nan 0.000 0.552 52 I N 3.401 123.742 120.570 -0.382 0.000 2.433 52 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 52 I C -0.637 175.159 176.117 -0.535 0.000 1.001 52 I CA -0.975 60.142 61.300 -0.305 0.000 1.119 52 I CB 1.474 39.332 38.000 -0.238 0.000 1.289 52 I HN 0.403 nan 8.210 nan 0.000 0.438 53 F N 5.122 125.057 119.950 -0.025 0.000 2.492 53 F HA 0.690 5.217 4.527 -0.000 0.000 0.327 53 F C 0.110 175.858 175.800 -0.086 0.000 1.079 53 F CA -1.002 56.955 58.000 -0.072 0.000 0.967 53 F CB 1.881 40.840 39.000 -0.068 0.000 1.169 53 F HN 0.144 nan 8.300 nan 0.000 0.472 54 V N -0.231 119.691 119.914 0.013 0.000 2.769 54 V HA 0.951 5.071 4.120 -0.000 0.000 0.312 54 V C -0.622 175.409 176.094 -0.105 0.000 1.061 54 V CA -1.195 61.077 62.300 -0.047 0.000 0.931 54 V CB 1.262 33.013 31.823 -0.120 0.000 1.010 54 V HN 0.979 nan 8.190 nan 0.000 0.433 55 A N 5.531 128.281 122.820 -0.117 0.000 2.260 55 A HA 0.828 5.148 4.320 -0.000 0.000 0.314 55 A C -0.472 176.992 177.584 -0.201 0.000 1.257 55 A CA -0.573 51.367 52.037 -0.162 0.000 0.871 55 A CB 0.297 19.200 19.000 -0.161 0.000 1.166 55 A HN 0.758 nan 8.150 nan 0.000 0.522 56 I N 2.163 122.623 120.570 -0.182 0.000 2.362 56 I HA 0.364 4.533 4.170 -0.000 0.000 0.289 56 I C 0.322 176.329 176.117 -0.183 0.000 0.994 56 I CA -0.128 61.057 61.300 -0.192 0.000 1.158 56 I CB 1.272 39.195 38.000 -0.128 0.000 1.315 56 I HN 0.531 nan 8.210 nan 0.000 0.451 57 S N 4.651 120.198 115.700 -0.256 0.000 2.566 57 S HA 0.689 5.159 4.470 -0.000 0.000 0.324 57 S C 0.554 175.137 174.600 -0.029 0.000 1.081 57 S CA 0.424 58.531 58.200 -0.156 0.000 1.105 57 S CB 0.661 63.693 63.200 -0.279 0.000 0.981 57 S HN 1.147 nan 8.310 nan 0.000 0.464 58 G N 4.201 113.008 108.800 0.012 0.000 2.574 58 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.301 58 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.301 58 G C 0.264 175.160 174.900 -0.006 0.000 1.166 58 G CA 0.668 45.783 45.100 0.025 0.000 0.971 58 G HN 0.734 nan 8.290 nan 0.000 0.542 59 Q N 0.643 120.443 119.800 0.000 0.000 2.115 59 Q HA 0.318 4.658 4.340 -0.000 0.000 0.249 59 Q C 0.393 176.377 176.000 -0.027 0.000 0.830 59 Q CA 0.050 55.842 55.803 -0.019 0.000 1.104 59 Q CB 0.290 29.024 28.738 -0.006 0.000 1.207 59 Q HN 0.682 nan 8.270 nan 0.000 0.464 60 Q N 0.427 120.205 119.800 -0.036 0.000 2.205 60 Q HA 0.382 4.721 4.340 -0.000 0.000 0.249 60 Q C -1.000 174.869 176.000 -0.219 0.000 0.948 60 Q CA -0.692 55.077 55.803 -0.058 0.000 0.895 60 Q CB 1.921 30.713 28.738 0.089 0.000 1.249 60 Q HN 0.186 nan 8.270 nan 0.000 0.458 61 L N 1.026 122.134 121.223 -0.191 0.000 2.278 61 L HA 0.344 4.684 4.340 -0.000 0.000 0.287 61 L C 0.066 176.690 176.870 -0.409 0.000 1.072 61 L CA 0.515 55.214 54.840 -0.236 0.000 0.819 61 L CB 0.668 42.654 42.059 -0.122 0.000 1.176 61 L HN 0.816 nan 8.230 nan 0.000 0.435 62 A N 3.607 126.087 122.820 -0.567 0.000 2.140 62 A HA 0.720 5.039 4.320 -0.000 0.000 0.209 62 A C 0.845 178.272 177.584 -0.261 0.000 1.181 62 A CA 0.660 52.236 52.037 -0.768 0.000 0.824 62 A CB -0.179 18.256 19.000 -0.943 0.000 0.879 62 A HN 0.931 nan 8.150 nan 0.000 0.480 63 G N -1.537 107.166 108.800 -0.163 0.000 2.320 63 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 63 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 63 G C -1.131 173.776 174.900 0.011 0.000 1.306 63 G CA -0.127 44.917 45.100 -0.094 0.000 0.836 63 G HN 1.094 nan 8.290 nan 0.000 0.517 64 F N -1.470 118.431 119.950 -0.081 0.000 2.668 64 F HA 0.870 5.397 4.527 -0.000 0.000 0.309 64 F C -1.431 174.363 175.800 -0.009 0.000 1.117 64 F CA -1.500 56.464 58.000 -0.059 0.000 0.951 64 F CB 1.792 40.749 39.000 -0.072 0.000 1.323 64 F HN 0.616 nan 8.300 nan 0.000 0.451 65 I N 2.044 122.737 120.570 0.205 0.000 2.498 65 I HA 0.414 4.583 4.170 -0.000 0.000 0.290 65 I C -1.302 175.018 176.117 0.338 0.000 1.032 65 I CA -0.363 61.050 61.300 0.188 0.000 1.073 65 I CB 1.529 39.603 38.000 0.123 0.000 1.251 65 I HN 0.828 nan 8.210 nan 0.000 0.426 66 E N 7.266 127.653 120.200 0.311 0.000 2.195 66 E HA 0.603 4.953 4.350 -0.000 0.000 0.271 66 E C -1.713 174.935 176.600 0.080 0.000 0.923 66 E CA -0.542 55.980 56.400 0.205 0.000 0.790 66 E CB 2.238 32.091 29.700 0.255 0.000 1.155 66 E HN 0.468 nan 8.360 nan 0.000 0.402 67 V N 1.160 121.038 119.914 -0.061 0.000 2.971 67 V HA 0.787 4.906 4.120 -0.000 0.000 0.309 67 V C -1.299 174.655 176.094 -0.233 0.000 1.130 67 V CA -0.779 61.344 62.300 -0.295 0.000 0.964 67 V CB 1.547 32.873 31.823 -0.829 0.000 1.029 67 V HN 0.962 nan 8.190 nan 0.000 0.427 68 H N 1.222 120.199 119.070 -0.155 0.000 3.037 68 H HA 0.790 5.346 4.556 -0.000 0.000 0.336 68 H C -3.433 172.020 175.328 0.208 0.000 1.323 68 H CA -1.957 54.101 56.048 0.016 0.000 1.159 68 H CB 1.317 31.093 29.762 0.024 0.000 1.882 68 H HN 0.480 nan 8.280 nan 0.000 0.535 69 P HA 0.006 nan 4.420 nan 0.000 0.266 69 P C -1.752 175.643 177.300 0.158 0.000 1.195 69 P CA -1.070 62.178 63.100 0.248 0.000 0.768 69 P CB 0.639 32.490 31.700 0.252 0.000 0.838 70 P HA -0.111 nan 4.420 nan 0.000 0.218 70 P C 0.387 177.696 177.300 0.016 0.000 1.149 70 P CA 1.696 64.743 63.100 -0.089 0.000 0.817 70 P CB 0.016 31.524 31.700 -0.319 0.000 0.785 71 T N -5.848 108.720 114.554 0.023 0.000 2.838 71 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 71 T C 0.817 175.629 174.700 0.186 0.000 1.113 71 T CA -0.493 61.705 62.100 0.163 0.000 1.008 71 T CB 1.231 70.259 68.868 0.268 0.000 1.259 71 T HN -0.318 nan 8.240 nan 0.000 0.520 72 S N -0.261 115.532 115.700 0.154 0.000 2.561 72 S HA 0.252 4.722 4.470 -0.000 0.000 0.225 72 S C 0.851 175.528 174.600 0.127 0.000 0.977 72 S CA -0.223 58.054 58.200 0.127 0.000 0.926 72 S CB -0.876 62.377 63.200 0.088 0.000 0.769 72 S HN 0.465 nan 8.310 nan 0.000 0.533 73 L N 1.161 122.477 121.223 0.154 0.000 2.490 73 L HA 0.049 4.389 4.340 -0.000 0.000 0.274 73 L C 1.606 178.545 176.870 0.114 0.000 1.201 73 L CA -0.390 54.517 54.840 0.111 0.000 0.869 73 L CB 0.321 42.426 42.059 0.078 0.000 1.123 73 L HN 0.154 nan 8.230 nan 0.000 0.484 74 A N 3.480 126.342 122.820 0.070 0.000 1.940 74 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 74 A C 2.270 179.889 177.584 0.059 0.000 1.176 74 A CA 1.804 53.879 52.037 0.063 0.000 0.631 74 A CB -0.580 18.443 19.000 0.038 0.000 0.814 74 A HN 0.915 nan 8.150 nan 0.000 0.446 75 A N -1.797 121.038 122.820 0.025 0.000 2.121 75 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 75 A C 1.727 179.329 177.584 0.031 0.000 1.154 75 A CA 1.447 53.479 52.037 -0.009 0.000 0.679 75 A CB -0.793 18.163 19.000 -0.074 0.000 0.795 75 A HN 0.764 nan 8.150 nan 0.000 0.458 76 H N -1.451 117.653 119.070 0.055 0.000 2.551 76 H HA 0.113 4.669 4.556 -0.000 0.000 0.271 76 H C 1.141 176.515 175.328 0.077 0.000 0.984 76 H CA -0.161 55.930 56.048 0.071 0.000 1.164 76 H CB 0.435 30.249 29.762 0.088 0.000 1.437 76 H HN 0.359 nan 8.280 nan 0.000 0.550 77 Q N 0.287 120.193 119.800 0.177 0.000 2.444 77 Q HA 0.000 4.340 4.340 -0.000 0.000 0.206 77 Q C 0.672 176.712 176.000 0.066 0.000 0.948 77 Q CA 0.639 56.521 55.803 0.132 0.000 0.946 77 Q CB 0.314 29.117 28.738 0.108 0.000 1.027 77 Q HN 0.468 nan 8.270 nan 0.000 0.513 78 K N 0.336 120.767 120.400 0.052 0.000 2.498 78 K HA 0.156 4.476 4.320 -0.000 0.000 0.207 78 K C 0.223 176.801 176.600 -0.037 0.000 1.033 78 K CA -0.062 56.214 56.287 -0.019 0.000 1.138 78 K CB 0.736 33.235 32.500 -0.001 0.000 0.860 78 K HN 0.081 nan 8.250 nan 0.000 0.490 79 Q N 0.248 120.045 119.800 -0.005 0.000 2.372 79 Q HA 0.240 4.580 4.340 -0.000 0.000 0.273 79 Q C -1.692 174.363 176.000 0.092 0.000 1.078 79 Q CA -0.844 54.966 55.803 0.011 0.000 0.806 79 Q CB 1.604 30.387 28.738 0.074 0.000 1.332 79 Q HN 0.027 nan 8.270 nan 0.000 0.435 80 W N 4.050 125.356 121.300 0.010 0.000 2.532 80 W HA 0.432 5.092 4.660 -0.000 0.000 0.321 80 W C -0.748 175.740 176.519 -0.051 0.000 1.037 80 W CA -1.015 56.323 57.345 -0.011 0.000 1.220 80 W CB 1.210 30.695 29.460 0.041 0.000 1.361 80 W HN 0.545 nan 8.180 nan 0.000 0.468 81 L N 6.630 127.886 121.223 0.055 0.000 2.290 81 L HA 0.373 4.713 4.340 -0.000 0.000 0.284 81 L C -0.406 176.411 176.870 -0.089 0.000 1.078 81 L CA -0.679 54.118 54.840 -0.071 0.000 0.815 81 L CB 0.663 42.568 42.059 -0.257 0.000 1.162 81 L HN 0.372 nan 8.230 nan 0.000 0.435 82 L N 2.941 124.177 121.223 0.020 0.000 2.334 82 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 82 L C -0.610 176.288 176.870 0.047 0.000 1.013 82 L CA -0.194 54.676 54.840 0.050 0.000 0.816 82 L CB 2.075 44.218 42.059 0.140 0.000 1.278 82 L HN 0.466 nan 8.230 nan 0.000 0.431 83 S N 3.463 119.214 115.700 0.085 0.000 2.594 83 S HA 0.749 5.219 4.470 -0.000 0.000 0.296 83 S C -0.469 174.156 174.600 0.041 0.000 1.124 83 S CA -0.435 57.822 58.200 0.095 0.000 1.011 83 S CB 1.100 64.401 63.200 0.168 0.000 1.016 83 S HN 0.604 nan 8.310 nan 0.000 0.485 84 I N 2.106 122.637 120.570 -0.065 0.000 2.441 84 I HA 0.678 4.848 4.170 -0.000 0.000 0.295 84 I C 0.438 176.241 176.117 -0.524 0.000 0.994 84 I CA -0.522 60.609 61.300 -0.280 0.000 1.144 84 I CB 2.006 39.914 38.000 -0.154 0.000 1.314 84 I HN 0.819 nan 8.210 nan 0.000 0.445 85 G N 5.202 113.348 108.800 -1.090 0.000 2.643 85 G HA2 0.642 4.602 3.960 -0.000 0.000 0.305 85 G HA3 0.642 4.602 3.960 -0.000 0.000 0.305 85 G C -1.373 173.159 174.900 -0.614 0.000 1.387 85 G CA -0.322 44.230 45.100 -0.913 0.000 0.982 85 G HN 0.325 nan 8.290 nan 0.000 0.501 86 V N 1.179 120.910 119.914 -0.305 0.000 2.540 86 V HA 0.566 4.685 4.120 -0.000 0.000 0.302 86 V C 0.676 176.736 176.094 -0.058 0.000 1.035 86 V CA -0.944 61.250 62.300 -0.176 0.000 0.873 86 V CB 1.639 33.357 31.823 -0.174 0.000 0.992 86 V HN 0.857 nan 8.190 nan 0.000 0.428 87 S N 5.078 120.796 115.700 0.031 0.000 2.560 87 S HA 0.190 4.660 4.470 -0.000 0.000 0.284 87 S C -1.352 173.300 174.600 0.087 0.000 1.327 87 S CA -0.647 57.618 58.200 0.110 0.000 1.055 87 S CB 1.043 64.401 63.200 0.263 0.000 0.868 87 S HN 0.629 nan 8.310 nan 0.000 0.506 88 P HA -0.035 nan 4.420 nan 0.000 0.221 88 P C 0.236 177.512 177.300 -0.040 0.000 1.145 88 P CA 0.964 64.059 63.100 -0.009 0.000 0.795 88 P CB 0.058 31.747 31.700 -0.018 0.000 0.775 89 D N -2.164 118.216 120.400 -0.035 0.000 2.339 89 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 89 D C 0.182 176.132 176.300 -0.582 0.000 1.050 89 D CA 0.528 54.371 54.000 -0.263 0.000 0.856 89 D CB -0.054 40.579 40.800 -0.278 0.000 0.922 89 D HN 0.267 nan 8.370 nan 0.000 0.518 90 F N 1.014 120.936 119.950 -0.047 0.000 2.749 90 F HA 0.187 4.714 4.527 -0.000 0.000 0.380 90 F C 0.676 176.436 175.800 -0.065 0.000 1.365 90 F CA -0.716 57.254 58.000 -0.051 0.000 1.186 90 F CB 0.432 39.402 39.000 -0.049 0.000 1.080 90 F HN -0.392 nan 8.300 nan 0.000 0.513 91 Q N 0.708 120.516 119.800 0.013 0.000 2.417 91 Q HA 0.088 4.428 4.340 -0.000 0.000 0.241 91 Q C 0.364 176.351 176.000 -0.023 0.000 1.008 91 Q CA 0.358 56.148 55.803 -0.023 0.000 0.901 91 Q CB 0.515 29.224 28.738 -0.050 0.000 1.259 91 Q HN 0.365 nan 8.270 nan 0.000 0.489 92 D N 1.103 121.483 120.400 -0.034 0.000 2.701 92 D HA -0.210 4.430 4.640 -0.000 0.000 0.235 92 D C 0.138 176.437 176.300 -0.002 0.000 1.155 92 D CA 1.136 55.121 54.000 -0.024 0.000 0.649 92 D CB -1.008 39.776 40.800 -0.027 0.000 1.050 92 D HN 0.696 nan 8.370 nan 0.000 0.425 93 Q N -1.763 118.045 119.800 0.013 0.000 2.089 93 Q HA 0.446 4.786 4.340 -0.000 0.000 0.248 93 Q C 1.052 177.070 176.000 0.030 0.000 0.828 93 Q CA -0.055 55.766 55.803 0.031 0.000 1.102 93 Q CB 0.557 29.331 28.738 0.061 0.000 1.221 93 Q HN 0.158 nan 8.270 nan 0.000 0.455 94 G N 1.529 110.343 108.800 0.023 0.000 2.179 94 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 94 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 94 G C 0.705 175.618 174.900 0.022 0.000 1.010 94 G CA 0.494 45.618 45.100 0.040 0.000 0.736 94 G HN 0.411 nan 8.290 nan 0.000 0.513 95 I N 0.932 121.494 120.570 -0.013 0.000 2.142 95 I HA -0.099 4.071 4.170 -0.000 0.000 0.240 95 I C 3.023 179.102 176.117 -0.062 0.000 1.078 95 I CA 2.091 63.362 61.300 -0.047 0.000 1.343 95 I CB -1.719 36.239 38.000 -0.071 0.000 1.046 95 I HN 0.275 nan 8.210 nan 0.000 0.405 96 G N 0.876 109.613 108.800 -0.106 0.000 2.476 96 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 96 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 96 G C 1.752 176.710 174.900 0.096 0.000 1.164 96 G CA 1.069 46.097 45.100 -0.120 0.000 0.768 96 G HN 0.495 nan 8.290 nan 0.000 0.560 97 G N 0.691 109.579 108.800 0.148 0.000 2.422 97 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 97 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 97 G C 2.238 177.160 174.900 0.037 0.000 1.146 97 G CA 1.959 47.083 45.100 0.039 0.000 0.769 97 G HN 0.744 nan 8.290 nan 0.000 0.547 98 S N 0.229 115.954 115.700 0.042 0.000 2.387 98 S HA 0.016 4.486 4.470 -0.000 0.000 0.226 98 S C 2.246 176.864 174.600 0.030 0.000 1.026 98 S CA 0.837 59.058 58.200 0.035 0.000 0.972 98 S CB -0.269 62.938 63.200 0.012 0.000 0.814 98 S HN 0.047 nan 8.310 nan 0.000 0.477 99 L N 0.810 122.032 121.223 -0.002 0.000 2.083 99 L HA 0.154 4.494 4.340 -0.000 0.000 0.209 99 L C 2.441 179.342 176.870 0.052 0.000 1.083 99 L CA 1.139 55.982 54.840 0.006 0.000 0.752 99 L CB -1.502 40.536 42.059 -0.034 0.000 0.899 99 L HN 0.341 nan 8.230 nan 0.000 0.433 100 L N -1.171 120.055 121.223 0.005 0.000 2.056 100 L HA -0.138 4.201 4.340 -0.000 0.000 0.207 100 L C 2.765 179.637 176.870 0.002 0.000 1.078 100 L CA 1.719 56.548 54.840 -0.019 0.000 0.749 100 L CB -0.930 40.986 42.059 -0.237 0.000 0.901 100 L HN 0.285 nan 8.230 nan 0.000 0.433 101 S N -1.850 113.863 115.700 0.021 0.000 2.382 101 S HA -0.284 4.186 4.470 -0.000 0.000 0.228 101 S C 2.136 176.762 174.600 0.044 0.000 1.027 101 S CA 1.481 59.702 58.200 0.035 0.000 0.991 101 S CB -0.502 62.734 63.200 0.059 0.000 0.823 101 S HN 0.593 nan 8.310 nan 0.000 0.469 102 Y N 0.693 120.956 120.300 -0.061 0.000 2.220 102 Y HA 0.031 4.581 4.550 -0.000 0.000 0.291 102 Y C 1.997 177.818 175.900 -0.132 0.000 1.129 102 Y CA 1.384 59.425 58.100 -0.098 0.000 1.161 102 Y CB -0.379 38.004 38.460 -0.128 0.000 0.997 102 Y HN 0.302 nan 8.280 nan 0.000 0.522 103 I N 0.932 121.511 120.570 0.016 0.000 2.394 103 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 103 I C 2.058 178.196 176.117 0.035 0.000 1.136 103 I CA 1.493 62.787 61.300 -0.010 0.000 1.425 103 I CB -0.487 37.580 38.000 0.112 0.000 1.079 103 I HN 0.152 nan 8.210 nan 0.000 0.425 104 K N 0.097 120.496 120.400 -0.002 0.000 2.097 104 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 104 K C 0.708 177.290 176.600 -0.031 0.000 1.050 104 K CA 0.739 57.024 56.287 -0.002 0.000 0.938 104 K CB -0.265 32.195 32.500 -0.067 0.000 0.718 104 K HN 0.323 nan 8.250 nan 0.000 0.442 108 E N 0.531 120.675 120.200 -0.094 0.000 2.085 108 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 108 E C 1.833 178.400 176.600 -0.055 0.000 0.994 108 E CA 2.032 58.394 56.400 -0.063 0.000 0.801 108 E CB -0.213 29.465 29.700 -0.037 0.000 0.743 108 E HN 0.855 nan 8.360 nan 0.000 0.453 109 I N -1.714 118.827 120.570 -0.047 0.000 2.617 109 I HA -0.024 4.146 4.170 -0.000 0.000 0.256 109 I C 1.869 177.979 176.117 -0.011 0.000 1.167 109 I CA 0.956 62.244 61.300 -0.020 0.000 1.469 109 I CB 0.169 38.166 38.000 -0.006 0.000 1.098 109 I HN -0.170 nan 8.210 nan 0.000 0.436 110 S N 1.026 116.707 115.700 -0.032 0.000 2.561 110 S HA 0.239 4.708 4.470 -0.000 0.000 0.225 110 S C 1.671 176.215 174.600 -0.093 0.000 0.977 110 S CA 0.735 58.917 58.200 -0.029 0.000 0.926 110 S CB -0.561 62.623 63.200 -0.027 0.000 0.769 110 S HN 0.947 nan 8.310 nan 0.000 0.533 111 G N 1.350 110.086 108.800 -0.106 0.000 2.136 111 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.242 111 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.242 111 G C 0.017 174.832 174.900 -0.141 0.000 0.989 111 G CA -0.340 44.706 45.100 -0.090 0.000 0.682 111 G HN 0.428 nan 8.290 nan 0.000 0.522 112 I N 0.739 121.140 120.570 -0.282 0.000 2.416 112 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 112 I C 1.433 177.453 176.117 -0.161 0.000 1.051 112 I CA 0.023 61.094 61.300 -0.382 0.000 1.375 112 I CB 1.147 38.578 38.000 -0.949 0.000 1.407 112 I HN 0.240 nan 8.210 nan 0.000 0.516 113 H N 6.262 125.229 119.070 -0.171 0.000 2.520 113 H HA 0.218 4.773 4.556 -0.000 0.000 0.279 113 H C 0.292 175.576 175.328 -0.074 0.000 0.990 113 H CA 0.977 56.980 56.048 -0.075 0.000 1.288 113 H CB 0.554 30.307 29.762 -0.015 0.000 1.446 113 H HN 0.538 nan 8.280 nan 0.000 0.538 114 K N 0.338 120.671 120.400 -0.111 0.000 2.525 114 K HA 0.334 4.654 4.320 -0.000 0.000 0.254 114 K C -1.744 174.771 176.600 -0.140 0.000 0.934 114 K CA -0.644 55.490 56.287 -0.256 0.000 0.802 114 K CB 1.447 33.830 32.500 -0.196 0.000 1.295 114 K HN 0.097 nan 8.250 nan 0.000 0.433 115 L N 2.473 123.609 121.223 -0.145 0.000 2.325 115 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 115 L C -0.184 176.730 176.870 0.074 0.000 1.023 115 L CA -0.773 54.105 54.840 0.064 0.000 0.811 115 L CB 1.844 44.016 42.059 0.188 0.000 1.249 115 L HN 0.813 nan 8.230 nan 0.000 0.431 116 S N 2.513 118.318 115.700 0.175 0.000 2.607 116 S HA 0.927 5.397 4.470 -0.000 0.000 0.273 116 S C -0.926 173.766 174.600 0.152 0.000 1.148 116 S CA -0.826 57.488 58.200 0.191 0.000 0.833 116 S CB 2.446 65.706 63.200 0.100 0.000 1.130 116 S HN 0.719 nan 8.310 nan 0.000 0.470 117 L N -1.855 119.436 121.223 0.113 0.000 2.838 117 L HA 0.758 5.098 4.340 -0.000 0.000 0.266 117 L C -1.424 175.507 176.870 0.102 0.000 1.040 117 L CA -1.331 53.525 54.840 0.026 0.000 0.906 117 L CB 1.654 43.616 42.059 -0.161 0.000 1.501 117 L HN 0.737 nan 8.230 nan 0.000 0.407 118 R N 0.656 121.228 120.500 0.120 0.000 2.604 118 R HA 0.874 5.214 4.340 -0.000 0.000 0.287 118 R C -1.012 175.398 176.300 0.184 0.000 0.970 118 R CA -0.759 55.473 56.100 0.221 0.000 0.946 118 R CB 2.443 32.903 30.300 0.267 0.000 1.127 118 R HN 0.558 nan 8.270 nan 0.000 0.473 122 T N -1.384 113.210 114.554 0.067 0.000 3.088 122 T HA 0.080 4.430 4.350 -0.000 0.000 0.259 122 T C 0.654 175.407 174.700 0.088 0.000 1.122 122 T CA 0.967 63.115 62.100 0.080 0.000 1.095 122 T CB -0.403 68.502 68.868 0.062 0.000 0.930 122 T HN 0.230 nan 8.240 nan 0.000 0.508 123 N N 2.533 121.297 118.700 0.105 0.000 2.895 123 N HA 0.081 4.821 4.740 -0.000 0.000 0.277 123 N C 1.132 176.709 175.510 0.112 0.000 1.185 123 N CA -0.112 52.995 53.050 0.096 0.000 1.106 123 N CB 0.365 38.910 38.487 0.097 0.000 1.422 123 N HN 0.582 nan 8.380 nan 0.000 0.521 124 Q N 1.406 121.260 119.800 0.091 0.000 2.124 124 Q HA -0.210 4.129 4.340 -0.000 0.000 0.202 124 Q C 1.337 177.376 176.000 0.065 0.000 0.977 124 Q CA 1.493 57.349 55.803 0.087 0.000 0.850 124 Q CB 0.192 28.970 28.738 0.067 0.000 0.901 124 Q HN 0.771 nan 8.270 nan 0.000 0.429 125 E N -0.548 119.678 120.200 0.043 0.000 2.072 125 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 125 E C 1.852 178.471 176.600 0.033 0.000 0.982 125 E CA 0.957 57.370 56.400 0.022 0.000 0.803 125 E CB -0.298 29.393 29.700 -0.015 0.000 0.755 125 E HN 0.344 nan 8.360 nan 0.000 0.453 126 A N 1.485 124.334 122.820 0.048 0.000 1.930 126 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 126 A C 2.236 179.922 177.584 0.171 0.000 1.175 126 A CA 1.116 53.222 52.037 0.115 0.000 0.627 126 A CB -0.602 18.502 19.000 0.173 0.000 0.815 126 A HN 0.310 nan 8.150 nan 0.000 0.443 127 I N -0.848 119.779 120.570 0.095 0.000 2.127 127 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 127 I C 2.815 178.899 176.117 -0.055 0.000 1.075 127 I CA 1.581 62.868 61.300 -0.021 0.000 1.334 127 I CB -0.295 37.765 38.000 0.100 0.000 1.040 127 I HN 0.285 nan 8.210 nan 0.000 0.405 128 R N -0.238 120.274 120.500 0.020 0.000 2.081 128 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 128 R C 2.325 178.637 176.300 0.019 0.000 1.131 128 R CA 1.824 57.936 56.100 0.020 0.000 0.960 128 R CB -0.533 29.790 30.300 0.038 0.000 0.856 128 R HN 0.255 nan 8.270 nan 0.000 0.436 129 F N 0.480 120.341 119.950 -0.148 0.000 2.046 129 F HA -0.268 4.259 4.527 -0.000 0.000 0.297 129 F C 1.738 177.372 175.800 -0.277 0.000 1.123 129 F CA 1.549 59.409 58.000 -0.233 0.000 1.199 129 F CB -0.556 38.187 39.000 -0.429 0.000 0.972 129 F HN -0.043 nan 8.300 nan 0.000 0.474 130 Y N 0.577 120.730 120.300 -0.245 0.000 2.224 130 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 130 Y C 2.521 178.296 175.900 -0.208 0.000 1.146 130 Y CA 1.764 59.567 58.100 -0.495 0.000 1.182 130 Y CB -0.660 37.353 38.460 -0.746 0.000 0.983 130 Y HN 0.187 nan 8.280 nan 0.000 0.524 131 E N 0.306 120.467 120.200 -0.064 0.000 2.072 131 E HA -0.231 4.118 4.350 -0.000 0.000 0.191 131 E C 2.088 178.709 176.600 0.035 0.000 0.985 131 E CA 1.177 57.610 56.400 0.054 0.000 0.801 131 E CB -0.125 29.600 29.700 0.041 0.000 0.750 131 E HN 0.369 nan 8.360 nan 0.000 0.452 132 K N 0.667 121.033 120.400 -0.057 0.000 2.103 132 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 132 K C 1.409 177.865 176.600 -0.241 0.000 1.048 132 K CA 1.366 57.568 56.287 -0.143 0.000 0.930 132 K CB -0.037 32.356 32.500 -0.178 0.000 0.716 132 K HN 0.205 nan 8.250 nan 0.000 0.444 133 H N -0.944 118.015 119.070 -0.183 0.000 2.567 133 H HA 0.128 4.683 4.556 -0.000 0.000 0.294 133 H C 0.639 176.043 175.328 0.128 0.000 1.050 133 H CA 0.637 56.610 56.048 -0.126 0.000 1.168 133 H CB 0.568 30.112 29.762 -0.363 0.000 1.422 133 H HN 0.615 nan 8.280 nan 0.000 0.562 134 G N 0.888 109.841 108.800 0.255 0.000 2.143 134 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 134 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 134 G C -0.147 175.030 174.900 0.462 0.000 0.981 134 G CA -0.289 45.010 45.100 0.332 0.000 0.665 134 G HN 0.183 nan 8.290 nan 0.000 0.528 135 F N 0.392 120.522 119.950 0.301 0.000 2.399 135 F HA 0.546 5.073 4.527 -0.000 0.000 0.342 135 F C 1.005 177.024 175.800 0.365 0.000 1.106 135 F CA -0.346 57.866 58.000 0.354 0.000 1.196 135 F CB 1.529 40.720 39.000 0.318 0.000 1.163 135 F HN 0.334 nan 8.300 nan 0.000 0.547 136 V N 1.031 121.229 119.914 0.473 0.000 2.667 136 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 136 V C -0.418 175.773 176.094 0.161 0.000 1.048 136 V CA -1.150 61.342 62.300 0.321 0.000 0.928 136 V CB 1.527 33.459 31.823 0.183 0.000 1.004 136 V HN 0.798 nan 8.190 nan 0.000 0.444 137 Q N 1.859 121.570 119.800 -0.148 0.000 2.289 137 Q HA 0.197 4.537 4.340 -0.000 0.000 0.273 137 Q C 0.378 176.232 176.000 -0.244 0.000 1.029 137 Q CA 0.221 55.676 55.803 -0.580 0.000 0.896 137 Q CB 0.903 29.238 28.738 -0.671 0.000 1.182 137 Q HN 0.930 nan 8.270 nan 0.000 0.385 138 E N 1.932 122.006 120.200 -0.211 0.000 2.465 138 E HA 0.244 4.594 4.350 -0.000 0.000 0.209 138 E C -0.720 175.798 176.600 -0.136 0.000 0.951 138 E CA 0.082 56.430 56.400 -0.087 0.000 0.997 138 E CB 1.192 30.900 29.700 0.012 0.000 1.025 138 E HN 0.606 nan 8.360 nan 0.000 0.500 139 A N 0.952 123.629 122.820 -0.239 0.000 2.547 139 A HA 0.450 4.770 4.320 -0.000 0.000 0.297 139 A C -1.692 175.692 177.584 -0.334 0.000 1.056 139 A CA -0.636 51.137 52.037 -0.439 0.000 0.688 139 A CB 1.279 19.754 19.000 -0.875 0.000 1.282 139 A HN 0.158 nan 8.150 nan 0.000 0.400 140 H N 2.039 120.863 119.070 -0.411 0.000 2.866 140 H HA 0.526 5.082 4.556 -0.000 0.000 0.287 140 H C -1.869 173.315 175.328 -0.239 0.000 1.106 140 H CA -1.489 54.478 56.048 -0.135 0.000 1.396 140 H CB -0.092 29.718 29.762 0.080 0.000 1.469 140 H HN 0.416 nan 8.280 nan 0.000 0.500 141 F N 4.414 124.503 119.950 0.231 0.000 2.404 141 F HA 0.297 4.824 4.527 -0.000 0.000 0.359 141 F C 0.931 176.754 175.800 0.038 0.000 1.134 141 F CA -0.509 57.522 58.000 0.053 0.000 1.160 141 F CB 0.680 39.657 39.000 -0.038 0.000 1.186 141 F HN 0.140 nan 8.300 nan 0.000 0.526 142 K N 3.019 123.481 120.400 0.103 0.000 2.143 142 K HA 0.195 4.515 4.320 -0.000 0.000 0.272 142 K C 0.149 176.773 176.600 0.041 0.000 1.001 142 K CA -0.650 55.654 56.287 0.028 0.000 0.915 142 K CB 0.802 33.234 32.500 -0.112 0.000 1.047 142 K HN 0.628 nan 8.250 nan 0.000 0.458 143 E N 1.399 121.649 120.200 0.084 0.000 2.228 143 E HA -0.273 4.077 4.350 -0.000 0.000 0.213 143 E C 0.249 176.914 176.600 0.107 0.000 1.282 143 E CA 0.466 56.935 56.400 0.115 0.000 0.707 143 E CB -0.683 28.981 29.700 -0.059 0.000 1.150 143 E HN 0.604 nan 8.360 nan 0.000 0.362 144 E N -0.026 120.219 120.200 0.074 0.000 2.162 144 E HA 0.131 4.480 4.350 -0.000 0.000 0.193 144 E C -0.084 176.352 176.600 -0.273 0.000 0.953 144 E CA 0.837 57.130 56.400 -0.178 0.000 0.849 144 E CB 0.435 29.936 29.700 -0.331 0.000 0.810 144 E HN 0.305 nan 8.360 nan 0.000 0.470 145 F N 0.630 120.691 119.950 0.186 0.000 2.444 145 F HA 0.302 4.829 4.527 -0.000 0.000 0.342 145 F C -0.663 175.212 175.800 0.126 0.000 1.121 145 F CA -1.379 56.703 58.000 0.137 0.000 0.997 145 F CB 1.151 40.186 39.000 0.058 0.000 1.130 145 F HN -0.084 nan 8.300 nan 0.000 0.454 146 Y N 5.531 125.908 120.300 0.128 0.000 2.365 146 Y HA 0.510 5.060 4.550 -0.000 0.000 0.340 146 Y C -0.723 175.042 175.900 -0.225 0.000 1.016 146 Y CA -0.828 57.119 58.100 -0.256 0.000 1.196 146 Y CB 0.351 38.639 38.460 -0.288 0.000 1.167 146 Y HN 0.284 nan 8.280 nan 0.000 0.509 147 I N 6.343 126.382 120.570 -0.885 0.000 2.503 147 I HA 0.105 4.275 4.170 -0.000 0.000 0.282 147 I C -0.065 175.400 176.117 -1.086 0.000 1.059 147 I CA -0.930 59.907 61.300 -0.771 0.000 1.081 147 I CB 1.159 38.849 38.000 -0.517 0.000 1.210 147 I HN 0.772 nan 8.210 nan 0.000 0.450 148 N N 4.953 123.184 118.700 -0.781 0.000 2.678 148 N HA -0.228 4.512 4.740 -0.000 0.000 0.268 148 N C 1.071 176.267 175.510 -0.523 0.000 1.010 148 N CA 1.583 54.322 53.050 -0.518 0.000 0.784 148 N CB -0.476 37.857 38.487 -0.257 0.000 0.905 148 N HN 1.141 nan 8.380 nan 0.000 0.552 149 G N -0.865 107.477 108.800 -0.764 0.000 2.258 149 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.233 149 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.233 149 G C -0.153 174.592 174.900 -0.258 0.000 1.006 149 G CA 0.694 45.615 45.100 -0.299 0.000 0.620 149 G HN 1.234 nan 8.290 nan 0.000 0.511 150 H N -1.582 117.210 119.070 -0.464 0.000 2.679 150 H HA 0.761 5.317 4.556 -0.000 0.000 0.367 150 H C -0.899 174.219 175.328 -0.349 0.000 1.162 150 H CA -1.489 54.409 56.048 -0.250 0.000 1.181 150 H CB 0.940 30.647 29.762 -0.091 0.000 1.693 150 H HN 0.184 nan 8.280 nan 0.000 0.538 151 Y N 0.501 120.904 120.300 0.172 0.000 2.320 151 Y HA 0.438 4.988 4.550 -0.000 0.000 0.334 151 Y C -0.173 175.833 175.900 0.176 0.000 1.055 151 Y CA -0.534 57.664 58.100 0.164 0.000 1.143 151 Y CB 1.267 39.825 38.460 0.164 0.000 1.193 151 Y HN 0.664 nan 8.280 nan 0.000 0.477 152 C N 3.101 122.582 119.300 0.302 0.000 2.456 152 C HA 0.435 4.895 4.460 -0.000 0.000 0.325 152 C C -0.378 174.750 174.990 0.229 0.000 1.217 152 C CA -1.158 58.012 59.018 0.254 0.000 1.687 152 C CB 0.963 28.845 27.740 0.237 0.000 2.270 152 C HN 0.703 nan 8.230 nan 0.000 0.499 153 D N 1.129 121.628 120.400 0.164 0.000 2.348 153 D HA 0.537 5.177 4.640 -0.000 0.000 0.249 153 D C -0.643 175.687 176.300 0.051 0.000 1.110 153 D CA 0.189 54.260 54.000 0.118 0.000 0.967 153 D CB 0.833 41.715 40.800 0.138 0.000 1.139 153 D HN 0.585 nan 8.370 nan 0.000 0.466 154 D N -1.127 119.295 120.400 0.037 0.000 2.756 154 D HA 0.318 4.958 4.640 -0.000 0.000 0.226 154 D C -1.507 174.806 176.300 0.021 0.000 1.186 154 D CA -0.478 53.583 54.000 0.101 0.000 0.845 154 D CB 0.979 41.981 40.800 0.337 0.000 1.610 154 D HN 0.225 nan 8.370 nan 0.000 0.465 155 Y N 0.439 120.879 120.300 0.233 0.000 2.528 155 Y HA 0.467 5.017 4.550 -0.000 0.000 0.335 155 Y C 0.274 176.269 175.900 0.158 0.000 1.093 155 Y CA -0.958 57.178 58.100 0.060 0.000 1.134 155 Y CB 1.843 40.303 38.460 -0.000 0.000 1.253 155 Y HN 0.184 nan 8.280 nan 0.000 0.478 156 Q N 1.557 121.450 119.800 0.156 0.000 2.316 156 Q HA 0.404 4.744 4.340 -0.000 0.000 0.264 156 Q C -2.041 173.926 176.000 -0.056 0.000 0.987 156 Q CA -0.662 55.247 55.803 0.176 0.000 0.852 156 Q CB 1.172 30.060 28.738 0.249 0.000 1.287 156 Q HN 0.680 nan 8.270 nan 0.000 0.448 157 Y N 0.874 121.260 120.300 0.142 0.000 2.446 157 Y HA 0.754 5.303 4.550 -0.000 0.000 0.338 157 Y C -0.132 175.920 175.900 0.253 0.000 1.055 157 Y CA -0.507 57.703 58.100 0.183 0.000 1.101 157 Y CB 2.342 40.894 38.460 0.153 0.000 1.221 157 Y HN 0.700 nan 8.280 nan 0.000 0.460 158 A N 2.329 125.373 122.820 0.374 0.000 2.475 158 A HA 0.683 5.003 4.320 -0.000 0.000 0.301 158 A C -2.426 175.024 177.584 -0.223 0.000 1.059 158 A CA -0.657 51.410 52.037 0.050 0.000 0.710 158 A CB 1.136 20.029 19.000 -0.178 0.000 1.288 158 A HN 0.674 nan 8.150 nan 0.000 0.408 159 Y N 0.788 120.587 120.300 -0.834 0.000 2.391 159 Y HA 0.674 5.224 4.550 -0.000 0.000 0.341 159 Y C -1.681 173.715 175.900 -0.841 0.000 0.965 159 Y CA -1.200 56.305 58.100 -0.993 0.000 1.067 159 Y CB 1.443 38.910 38.460 -1.655 0.000 1.199 159 Y HN 0.537 nan 8.280 nan 0.000 0.450 160 F N 7.105 126.453 119.950 -1.003 0.000 2.361 160 F HA 0.352 4.879 4.527 -0.000 0.000 0.364 160 F C 0.206 175.527 175.800 -0.799 0.000 1.120 160 F CA -0.716 56.843 58.000 -0.735 0.000 1.102 160 F CB 0.315 38.990 39.000 -0.542 0.000 1.183 160 F HN 0.305 nan 8.300 nan 0.000 0.476 161 I N 0.000 120.349 120.570 -0.368 0.000 2.984 161 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 161 I CA 0.000 61.206 61.300 -0.157 0.000 1.566 161 I CB 0.000 37.944 38.000 -0.094 0.000 1.214 161 I HN 0.000 nan 8.210 nan 0.000 0.494