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 2db4_1_I DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVXT YAILGFVISF DATA SEQUENCE LLVLNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.424 176.300 0.206 0.000 1.140 1 M CA 0.000 55.389 55.300 0.148 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 M N 1.601 121.293 119.600 0.154 0.000 2.117 2 M HA -0.016 4.460 4.480 -0.006 0.000 0.262 2 M C 1.473 177.852 176.300 0.132 0.000 1.065 2 M CA 2.720 58.112 55.300 0.154 0.000 1.114 2 M CB -0.668 32.006 32.600 0.123 0.000 1.361 2 M HN 0.592 nan 8.290 nan 0.000 0.408 3 D N -1.652 118.819 120.400 0.118 0.000 2.144 3 D HA -0.245 4.391 4.640 -0.006 0.000 0.199 3 D C 1.938 178.309 176.300 0.119 0.000 0.984 3 D CA 1.295 55.355 54.000 0.099 0.000 0.834 3 D CB -0.235 40.617 40.800 0.086 0.000 0.955 3 D HN 0.513 nan 8.370 nan 0.000 0.465 4 Y N 0.777 121.098 120.300 0.034 0.000 2.145 4 Y HA -0.110 4.436 4.550 -0.006 0.000 0.286 4 Y C 1.805 177.725 175.900 0.033 0.000 1.145 4 Y CA 1.486 59.602 58.100 0.027 0.000 1.148 4 Y CB -0.394 38.077 38.460 0.018 0.000 0.981 4 Y HN 0.020 nan 8.280 nan 0.000 0.507 5 L N -0.315 120.849 121.223 -0.098 0.000 2.046 5 L HA -0.218 4.118 4.340 -0.006 0.000 0.208 5 L C 2.488 179.298 176.870 -0.099 0.000 1.077 5 L CA 1.454 56.194 54.840 -0.165 0.000 0.747 5 L CB -0.639 41.447 42.059 0.045 0.000 0.896 5 L HN 0.257 nan 8.230 nan 0.000 0.432 6 I N -0.026 120.538 120.570 -0.010 0.000 2.163 6 I HA -0.300 3.866 4.170 -0.006 0.000 0.243 6 I C 2.462 178.554 176.117 -0.041 0.000 1.085 6 I CA 2.164 63.465 61.300 0.001 0.000 1.347 6 I CB -0.442 37.573 38.000 0.024 0.000 1.044 6 I HN 0.440 nan 8.210 nan 0.000 0.408 7 T N -3.367 111.146 114.554 -0.068 0.000 3.040 7 T HA 0.102 4.448 4.350 -0.006 0.000 0.250 7 T C 1.199 175.832 174.700 -0.112 0.000 1.058 7 T CA 0.050 62.113 62.100 -0.062 0.000 0.988 7 T CB 0.333 69.191 68.868 -0.018 0.000 0.993 7 T HN 0.097 nan 8.240 nan 0.000 0.519 8 Q N 1.782 121.436 119.800 -0.244 0.000 2.182 8 Q HA 0.319 4.655 4.340 -0.006 0.000 0.305 8 Q C 0.063 175.895 176.000 -0.281 0.000 0.880 8 Q CA -0.176 55.442 55.803 -0.308 0.000 1.131 8 Q CB -0.265 28.128 28.738 -0.576 0.000 1.237 8 Q HN 0.678 nan 8.270 nan 0.000 0.447 9 N N 0.054 118.651 118.700 -0.171 0.000 2.735 9 N HA -0.188 4.549 4.740 -0.006 0.000 0.248 9 N C 0.468 175.904 175.510 -0.124 0.000 1.083 9 N CA 0.580 53.563 53.050 -0.112 0.000 0.703 9 N CB -0.585 37.855 38.487 -0.079 0.000 1.005 9 N HN 0.497 nan 8.380 nan 0.000 0.550 10 G N -0.822 107.881 108.800 -0.162 0.000 2.985 10 G HA2 0.171 4.127 3.960 -0.006 0.000 0.209 10 G HA3 0.171 4.127 3.960 -0.006 0.000 0.209 10 G C 1.393 176.265 174.900 -0.047 0.000 1.165 10 G CA 0.796 45.811 45.100 -0.142 0.000 0.776 10 G HN 0.419 nan 8.290 nan 0.000 0.541 11 G N 1.973 110.805 108.800 0.053 0.000 2.469 11 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.220 11 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.220 11 G C 1.839 176.837 174.900 0.162 0.000 1.136 11 G CA 1.278 46.496 45.100 0.198 0.000 0.759 11 G HN 0.570 nan 8.290 nan 0.000 0.562 12 M N 0.233 119.861 119.600 0.047 0.000 2.202 12 M HA -0.045 4.431 4.480 -0.006 0.000 0.262 12 M C 2.216 178.500 176.300 -0.025 0.000 1.063 12 M CA 1.626 56.934 55.300 0.013 0.000 1.097 12 M CB -0.761 31.824 32.600 -0.025 0.000 1.382 12 M HN 0.013 nan 8.290 nan 0.000 0.413 13 V N 0.974 120.814 119.914 -0.123 0.000 2.392 13 V HA -0.254 3.863 4.120 -0.006 0.000 0.249 13 V C 2.223 178.180 176.094 -0.229 0.000 1.059 13 V CA 2.082 64.244 62.300 -0.231 0.000 1.051 13 V CB -1.139 30.458 31.823 -0.377 0.000 0.658 13 V HN 0.473 nan 8.190 nan 0.000 0.455 14 F N 0.581 120.565 119.950 0.056 0.000 2.186 14 F HA -0.047 4.476 4.527 -0.006 0.000 0.299 14 F C 2.460 178.314 175.800 0.090 0.000 1.090 14 F CA 1.088 59.135 58.000 0.077 0.000 1.307 14 F CB -0.665 38.385 39.000 0.083 0.000 1.019 14 F HN 0.100 nan 8.300 nan 0.000 0.489 15 A N -0.106 122.852 122.820 0.230 0.000 1.969 15 A HA -0.083 4.234 4.320 -0.006 0.000 0.218 15 A C 2.278 179.868 177.584 0.010 0.000 1.169 15 A CA 1.545 53.639 52.037 0.096 0.000 0.635 15 A CB -1.051 17.912 19.000 -0.062 0.000 0.810 15 A HN 0.192 nan 8.150 nan 0.000 0.445 16 V N 0.089 120.013 119.914 0.015 0.000 2.323 16 V HA -0.216 3.900 4.120 -0.006 0.000 0.244 16 V C 2.527 178.646 176.094 0.041 0.000 1.041 16 V CA 1.705 64.011 62.300 0.010 0.000 1.025 16 V CB -0.718 31.101 31.823 -0.006 0.000 0.656 16 V HN 0.573 nan 8.190 nan 0.000 0.451 17 L N 0.143 121.406 121.223 0.067 0.000 2.043 17 L HA -0.238 4.098 4.340 -0.006 0.000 0.212 17 L C 2.757 179.714 176.870 0.144 0.000 1.075 17 L CA 1.742 56.650 54.840 0.114 0.000 0.752 17 L CB -0.843 41.314 42.059 0.163 0.000 0.891 17 L HN 0.399 nan 8.230 nan 0.000 0.432 18 A N -0.065 122.849 122.820 0.156 0.000 1.883 18 A HA -0.261 4.056 4.320 -0.006 0.000 0.217 18 A C 2.283 179.933 177.584 0.111 0.000 1.186 18 A CA 1.997 54.129 52.037 0.158 0.000 0.624 18 A CB -0.515 18.597 19.000 0.187 0.000 0.822 18 A HN 0.356 nan 8.150 nan 0.000 0.444 19 M N -0.528 119.106 119.600 0.058 0.000 2.108 19 M HA -0.168 4.308 4.480 -0.006 0.000 0.261 19 M C 2.528 178.855 176.300 0.046 0.000 1.066 19 M CA 1.505 56.824 55.300 0.031 0.000 1.107 19 M CB -0.475 32.122 32.600 -0.004 0.000 1.356 19 M HN 0.491 nan 8.290 nan 0.000 0.406 20 A N -0.024 122.826 122.820 0.052 0.000 1.877 20 A HA -0.147 4.169 4.320 -0.006 0.000 0.216 20 A C 2.215 179.834 177.584 0.058 0.000 1.186 20 A CA 2.246 54.306 52.037 0.039 0.000 0.620 20 A CB -1.180 17.843 19.000 0.038 0.000 0.822 20 A HN 0.453 nan 8.150 nan 0.000 0.443 21 T N 0.427 115.067 114.554 0.144 0.000 2.652 21 T HA -0.071 4.275 4.350 -0.006 0.000 0.267 21 T C 2.250 177.076 174.700 0.211 0.000 1.039 21 T CA 1.819 64.080 62.100 0.268 0.000 1.153 21 T CB -0.560 68.488 68.868 0.301 0.000 0.863 21 T HN 0.614 nan 8.240 nan 0.000 0.428 22 A N 1.308 124.216 122.820 0.145 0.000 1.883 22 A HA -0.164 4.152 4.320 -0.006 0.000 0.217 22 A C 2.565 180.219 177.584 0.115 0.000 1.186 22 A CA 2.293 54.408 52.037 0.131 0.000 0.624 22 A CB -1.287 17.794 19.000 0.136 0.000 0.822 22 A HN 0.509 nan 8.150 nan 0.000 0.444 23 T N 0.124 114.729 114.554 0.085 0.000 2.701 23 T HA -0.043 4.303 4.350 -0.006 0.000 0.263 23 T C 1.862 176.563 174.700 0.002 0.000 1.040 23 T CA 1.434 63.581 62.100 0.078 0.000 1.147 23 T CB -0.393 68.519 68.868 0.073 0.000 0.865 23 T HN 0.394 nan 8.240 nan 0.000 0.426 24 I N 0.206 120.716 120.570 -0.099 0.000 2.113 24 I HA -0.146 4.021 4.170 -0.006 0.000 0.238 24 I C 2.091 178.012 176.117 -0.327 0.000 1.070 24 I CA 1.682 62.809 61.300 -0.289 0.000 1.332 24 I CB -0.402 37.279 38.000 -0.531 0.000 1.044 24 I HN 0.164 nan 8.210 nan 0.000 0.402 25 F N 0.787 120.656 119.950 -0.135 0.000 2.186 25 F HA -0.195 4.328 4.527 -0.006 0.000 0.299 25 F C 2.913 178.624 175.800 -0.147 0.000 1.090 25 F CA 1.352 59.220 58.000 -0.220 0.000 1.307 25 F CB -0.715 37.956 39.000 -0.549 0.000 1.019 25 F HN 0.132 nan 8.300 nan 0.000 0.489 26 S N -0.113 115.628 115.700 0.068 0.000 2.383 26 S HA -0.061 4.405 4.470 -0.006 0.000 0.227 26 S C 2.375 177.002 174.600 0.045 0.000 1.026 26 S CA 0.977 59.226 58.200 0.082 0.000 0.981 26 S CB -1.354 61.926 63.200 0.134 0.000 0.818 26 S HN 0.336 nan 8.310 nan 0.000 0.472 27 G N 1.979 110.787 108.800 0.014 0.000 2.418 27 G HA2 -0.052 3.904 3.960 -0.006 0.000 0.217 27 G HA3 -0.052 3.904 3.960 -0.006 0.000 0.217 27 G C 1.421 176.301 174.900 -0.033 0.000 1.158 27 G CA 0.925 46.017 45.100 -0.014 0.000 0.771 27 G HN 0.559 nan 8.290 nan 0.000 0.545 28 I N 1.289 121.827 120.570 -0.053 0.000 2.226 28 I HA -0.110 4.056 4.170 -0.006 0.000 0.245 28 I C 3.088 179.189 176.117 -0.028 0.000 1.100 28 I CA 1.017 62.286 61.300 -0.051 0.000 1.374 28 I CB -0.489 37.470 38.000 -0.068 0.000 1.057 28 I HN 0.247 nan 8.210 nan 0.000 0.413 29 G N -0.047 108.747 108.800 -0.011 0.000 2.446 29 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.217 29 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.217 29 G C 1.778 176.684 174.900 0.011 0.000 1.168 29 G CA 1.077 46.178 45.100 0.001 0.000 0.771 29 G HN 0.349 nan 8.290 nan 0.000 0.551 30 S N 0.904 116.610 115.700 0.010 0.000 2.355 30 S HA 0.052 4.518 4.470 -0.006 0.000 0.222 30 S C 2.829 177.421 174.600 -0.014 0.000 1.031 30 S CA 1.145 59.345 58.200 -0.001 0.000 0.993 30 S CB -0.438 62.754 63.200 -0.014 0.000 0.859 30 S HN 0.593 nan 8.310 nan 0.000 0.453 31 A N 1.808 124.615 122.820 -0.022 0.000 1.917 31 A HA -0.198 4.118 4.320 -0.006 0.000 0.219 31 A C 2.055 179.629 177.584 -0.017 0.000 1.182 31 A CA 1.707 53.729 52.037 -0.025 0.000 0.633 31 A CB -0.478 18.503 19.000 -0.032 0.000 0.819 31 A HN 0.447 nan 8.150 nan 0.000 0.448 32 K N -1.120 119.272 120.400 -0.013 0.000 2.025 32 K HA -0.071 4.245 4.320 -0.006 0.000 0.207 32 K C 2.230 178.831 176.600 0.002 0.000 1.049 32 K CA 1.083 57.366 56.287 -0.006 0.000 0.933 32 K CB -0.478 32.016 32.500 -0.009 0.000 0.714 32 K HN 0.464 nan 8.250 nan 0.000 0.438 33 G N 0.916 109.720 108.800 0.007 0.000 2.421 33 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.216 33 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.216 33 G C 1.575 176.479 174.900 0.007 0.000 1.171 33 G CA 0.729 45.838 45.100 0.015 0.000 0.775 33 G HN 0.092 nan 8.290 nan 0.000 0.543 34 V N 1.643 121.555 119.914 -0.003 0.000 2.392 34 V HA -0.087 4.029 4.120 -0.006 0.000 0.249 34 V C 3.083 179.173 176.094 -0.008 0.000 1.059 34 V CA 1.968 64.261 62.300 -0.012 0.000 1.051 34 V CB -1.001 30.808 31.823 -0.024 0.000 0.658 34 V HN 0.448 nan 8.190 nan 0.000 0.455 35 G N -0.725 108.071 108.800 -0.005 0.000 2.453 35 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.215 35 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.215 35 G C 1.644 176.546 174.900 0.004 0.000 1.201 35 G CA 1.117 46.215 45.100 -0.002 0.000 0.784 35 G HN 0.438 nan 8.290 nan 0.000 0.545 36 M N 0.747 120.351 119.600 0.007 0.000 2.108 36 M HA -0.105 4.371 4.480 -0.006 0.000 0.261 36 M C 2.441 178.749 176.300 0.014 0.000 1.066 36 M CA 2.133 57.440 55.300 0.012 0.000 1.107 36 M CB -0.389 32.221 32.600 0.016 0.000 1.356 36 M HN 0.224 nan 8.290 nan 0.000 0.406 37 T N -0.029 114.532 114.554 0.012 0.000 2.904 37 T HA -0.008 4.338 4.350 -0.006 0.000 0.267 37 T C 1.676 176.381 174.700 0.008 0.000 1.059 37 T CA 1.234 63.340 62.100 0.011 0.000 1.137 37 T CB -0.749 68.123 68.868 0.007 0.000 0.879 37 T HN 0.686 nan 8.240 nan 0.000 0.467 38 G N 1.468 110.272 108.800 0.006 0.000 2.422 38 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.218 38 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.218 38 G C 1.439 176.352 174.900 0.022 0.000 1.146 38 G CA 0.564 45.672 45.100 0.013 0.000 0.769 38 G HN 0.507 nan 8.290 nan 0.000 0.547 39 E N 0.478 120.689 120.200 0.018 0.000 2.077 39 E HA -0.025 4.321 4.350 -0.006 0.000 0.193 39 E C 2.916 179.530 176.600 0.023 0.000 0.989 39 E CA 0.815 57.227 56.400 0.020 0.000 0.800 39 E CB -0.165 29.544 29.700 0.016 0.000 0.746 39 E HN 0.416 nan 8.360 nan 0.000 0.452 40 A N 1.383 124.216 122.820 0.022 0.000 1.930 40 A HA -0.035 4.281 4.320 -0.006 0.000 0.217 40 A C 2.367 179.968 177.584 0.029 0.000 1.175 40 A CA 1.476 53.527 52.037 0.024 0.000 0.627 40 A CB -0.523 18.490 19.000 0.023 0.000 0.815 40 A HN 0.281 nan 8.150 nan 0.000 0.443 41 A N -0.036 122.801 122.820 0.029 0.000 1.902 41 A HA 0.180 4.496 4.320 -0.006 0.000 0.217 41 A C 2.489 180.110 177.584 0.063 0.000 1.181 41 A CA 1.984 54.045 52.037 0.039 0.000 0.623 41 A CB -0.971 18.044 19.000 0.026 0.000 0.818 41 A HN 1.010 nan 8.150 nan 0.000 0.443 42 A N -0.103 122.751 122.820 0.057 0.000 1.902 42 A HA 0.161 4.477 4.320 -0.006 0.000 0.217 42 A C 2.498 180.108 177.584 0.043 0.000 1.181 42 A CA 2.062 54.133 52.037 0.056 0.000 0.623 42 A CB -0.992 18.034 19.000 0.043 0.000 0.818 42 A HN 1.038 nan 8.150 nan 0.000 0.443 43 A N -0.431 122.410 122.820 0.034 0.000 1.902 43 A HA -0.052 4.264 4.320 -0.006 0.000 0.217 43 A C 2.128 179.731 177.584 0.031 0.000 1.181 43 A CA 1.757 53.811 52.037 0.028 0.000 0.623 43 A CB -0.652 18.362 19.000 0.023 0.000 0.818 43 A HN 0.717 nan 8.150 nan 0.000 0.443 44 L N -0.097 121.148 121.223 0.037 0.000 2.042 44 L HA -0.123 4.214 4.340 -0.006 0.000 0.210 44 L C 2.321 179.219 176.870 0.046 0.000 1.076 44 L CA 2.807 57.671 54.840 0.040 0.000 0.749 44 L CB -1.077 41.008 42.059 0.044 0.000 0.893 44 L HN 0.352 nan 8.230 nan 0.000 0.432 45 T N -1.208 113.381 114.554 0.060 0.000 3.007 45 T HA -0.133 4.213 4.350 -0.006 0.000 0.270 45 T C 1.714 176.433 174.700 0.032 0.000 1.107 45 T CA 1.390 63.527 62.100 0.063 0.000 1.118 45 T CB -0.636 68.290 68.868 0.095 0.000 0.889 45 T HN 0.708 nan 8.240 nan 0.000 0.506 46 T N 0.296 114.865 114.554 0.026 0.000 2.962 46 T HA -0.071 4.275 4.350 -0.006 0.000 0.270 46 T C 2.108 176.815 174.700 0.012 0.000 1.088 46 T CA 1.431 63.539 62.100 0.014 0.000 1.127 46 T CB -0.263 68.612 68.868 0.013 0.000 0.883 46 T HN 0.504 nan 8.240 nan 0.000 0.493 47 S N 0.066 115.777 115.700 0.018 0.000 2.613 47 S HA 0.249 4.715 4.470 -0.006 0.000 0.235 47 S C 0.820 175.431 174.600 0.019 0.000 1.073 47 S CA -0.665 57.544 58.200 0.016 0.000 0.899 47 S CB 0.019 63.229 63.200 0.016 0.000 0.818 47 S HN 0.540 nan 8.310 nan 0.000 0.484 48 Q N 1.879 121.695 119.800 0.027 0.000 3.122 48 Q HA 0.368 4.704 4.340 -0.006 0.000 0.282 48 Q C -2.366 173.661 176.000 0.046 0.000 0.947 48 Q CA -1.876 53.946 55.803 0.032 0.000 0.812 48 Q CB 1.861 30.619 28.738 0.033 0.000 1.333 48 Q HN 0.345 nan 8.270 nan 0.000 0.430 49 P HA -0.202 nan 4.420 nan 0.000 0.230 49 P C 0.879 178.224 177.300 0.074 0.000 1.158 49 P CA 1.032 64.159 63.100 0.046 0.000 0.769 49 P CB 0.370 32.067 31.700 -0.006 0.000 0.807 50 E N 1.499 121.734 120.200 0.057 0.000 2.515 50 E HA -0.144 4.202 4.350 -0.006 0.000 0.201 50 E C 0.860 177.510 176.600 0.084 0.000 1.071 50 E CA 0.826 57.264 56.400 0.062 0.000 0.880 50 E CB -0.399 29.323 29.700 0.036 0.000 0.828 50 E HN 0.274 nan 8.360 nan 0.000 0.540 51 K N -0.105 120.354 120.400 0.098 0.000 2.399 51 K HA 0.124 4.441 4.320 -0.006 0.000 0.204 51 K C 0.986 177.647 176.600 0.102 0.000 1.023 51 K CA -0.356 55.978 56.287 0.078 0.000 1.127 51 K CB -0.081 32.451 32.500 0.054 0.000 0.856 51 K HN -0.013 nan 8.250 nan 0.000 0.514 52 F N 1.653 121.600 119.950 -0.004 0.000 2.065 52 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 52 F C 2.047 177.843 175.800 -0.008 0.000 1.112 52 F CA 2.112 60.109 58.000 -0.006 0.000 1.212 52 F CB -0.698 38.298 39.000 -0.008 0.000 0.975 52 F HN 0.077 nan 8.300 nan 0.000 0.476 53 G N -0.279 108.434 108.800 -0.146 0.000 2.469 53 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.219 53 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.219 53 G C 1.493 176.259 174.900 -0.225 0.000 1.150 53 G CA 0.901 45.854 45.100 -0.244 0.000 0.763 53 G HN 0.391 nan 8.290 nan 0.000 0.561 54 Q N 0.374 120.098 119.800 -0.126 0.000 2.123 54 Q HA 0.079 4.415 4.340 -0.006 0.000 0.199 54 Q C 2.990 178.923 176.000 -0.111 0.000 0.966 54 Q CA 1.253 56.999 55.803 -0.094 0.000 0.845 54 Q CB -0.707 28.005 28.738 -0.045 0.000 0.907 54 Q HN 0.451 nan 8.270 nan 0.000 0.439 55 A N 1.022 123.768 122.820 -0.123 0.000 1.883 55 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 55 A C 2.142 179.619 177.584 -0.178 0.000 1.186 55 A CA 1.445 53.417 52.037 -0.109 0.000 0.624 55 A CB -0.717 18.253 19.000 -0.050 0.000 0.822 55 A HN 0.327 nan 8.150 nan 0.000 0.444 56 L N -0.043 120.966 121.223 -0.357 0.000 2.046 56 L HA -0.100 4.237 4.340 -0.006 0.000 0.208 56 L C 2.246 178.987 176.870 -0.216 0.000 1.077 56 L CA 1.643 56.263 54.840 -0.367 0.000 0.747 56 L CB -0.465 41.197 42.059 -0.662 0.000 0.896 56 L HN 0.448 nan 8.230 nan 0.000 0.432 57 I N -1.085 119.370 120.570 -0.192 0.000 2.163 57 I HA -0.366 3.801 4.170 -0.006 0.000 0.243 57 I C 2.409 178.474 176.117 -0.086 0.000 1.085 57 I CA 1.518 62.745 61.300 -0.123 0.000 1.347 57 I CB -0.336 37.602 38.000 -0.103 0.000 1.044 57 I HN 0.265 nan 8.210 nan 0.000 0.408 58 L N 0.018 121.196 121.223 -0.075 0.000 2.079 58 L HA -0.274 4.062 4.340 -0.006 0.000 0.210 58 L C 2.696 179.544 176.870 -0.037 0.000 1.081 58 L CA 1.433 56.248 54.840 -0.041 0.000 0.752 58 L CB -0.545 41.499 42.059 -0.024 0.000 0.896 58 L HN 0.375 nan 8.230 nan 0.000 0.433 59 Q N 0.226 119.992 119.800 -0.056 0.000 2.170 59 Q HA -0.197 4.139 4.340 -0.006 0.000 0.203 59 Q C 2.184 178.157 176.000 -0.046 0.000 0.976 59 Q CA 1.304 57.080 55.803 -0.045 0.000 0.858 59 Q CB 0.029 28.734 28.738 -0.054 0.000 0.907 59 Q HN 0.549 nan 8.270 nan 0.000 0.433 60 L N 0.305 121.490 121.223 -0.062 0.000 2.492 60 L HA -0.098 4.238 4.340 -0.006 0.000 0.223 60 L C 1.952 178.791 176.870 -0.052 0.000 1.132 60 L CA -0.238 54.564 54.840 -0.064 0.000 0.850 60 L CB -0.131 41.879 42.059 -0.081 0.000 0.966 60 L HN 0.253 nan 8.230 nan 0.000 0.454 61 L N 0.865 122.067 121.223 -0.035 0.000 2.012 61 L HA -0.112 4.224 4.340 -0.006 0.000 0.210 61 L C -0.507 176.361 176.870 -0.004 0.000 1.073 61 L CA 2.129 56.959 54.840 -0.017 0.000 0.748 61 L CB -1.647 40.412 42.059 0.000 0.000 0.891 61 L HN 0.169 nan 8.230 nan 0.000 0.431 62 P HA 0.069 nan 4.420 nan 0.000 0.256 62 P C 1.087 178.386 177.300 -0.002 0.000 1.335 62 P CA 0.627 63.737 63.100 0.018 0.000 0.808 62 P CB -0.290 31.424 31.700 0.023 0.000 1.305 63 G N -0.394 108.386 108.800 -0.034 0.000 2.939 63 G HA2 -0.091 3.865 3.960 -0.006 0.000 0.210 63 G HA3 -0.091 3.865 3.960 -0.006 0.000 0.210 63 G C 1.270 176.106 174.900 -0.106 0.000 1.160 63 G CA 0.535 45.596 45.100 -0.064 0.000 0.770 63 G HN 0.327 nan 8.290 nan 0.000 0.543 64 T N -1.586 112.895 114.554 -0.121 0.000 3.014 64 T HA -0.019 4.327 4.350 -0.006 0.000 0.263 64 T C 2.146 176.691 174.700 -0.257 0.000 1.078 64 T CA 0.972 62.897 62.100 -0.293 0.000 1.135 64 T CB -0.058 68.590 68.868 -0.367 0.000 0.895 64 T HN 0.194 nan 8.240 nan 0.000 0.480 65 Q N 1.606 121.420 119.800 0.024 0.000 2.077 65 Q HA 0.032 4.368 4.340 -0.006 0.000 0.206 65 Q C 2.623 178.695 176.000 0.119 0.000 0.989 65 Q CA 2.161 58.070 55.803 0.177 0.000 0.853 65 Q CB -1.112 27.717 28.738 0.153 0.000 0.907 65 Q HN 0.696 nan 8.270 nan 0.000 0.418 66 G N -0.147 108.671 108.800 0.030 0.000 2.432 66 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.219 66 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.219 66 G C 1.271 176.189 174.900 0.031 0.000 1.135 66 G CA 0.674 45.791 45.100 0.029 0.000 0.767 66 G HN 0.250 nan 8.290 nan 0.000 0.550 67 L N -1.134 120.034 121.223 -0.091 0.000 2.056 67 L HA -0.036 4.301 4.340 -0.006 0.000 0.207 67 L C 2.656 179.520 176.870 -0.010 0.000 1.078 67 L CA 0.914 55.679 54.840 -0.126 0.000 0.749 67 L CB -0.567 41.301 42.059 -0.318 0.000 0.901 67 L HN 0.223 nan 8.230 nan 0.000 0.433 68 Y N 0.214 120.518 120.300 0.008 0.000 2.165 68 Y HA -0.203 4.343 4.550 -0.006 0.000 0.286 68 Y C 2.657 178.731 175.900 0.290 0.000 1.155 68 Y CA 0.887 58.984 58.100 -0.005 0.000 1.164 68 Y CB -0.679 37.732 38.460 -0.082 0.000 0.978 68 Y HN 0.174 nan 8.280 nan 0.000 0.513 69 G N -0.474 108.559 108.800 0.388 0.000 2.418 69 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.217 69 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.217 69 G C 1.504 176.579 174.900 0.293 0.000 1.158 69 G CA 0.778 46.067 45.100 0.315 0.000 0.771 69 G HN 0.428 nan 8.290 nan 0.000 0.545 70 F N 1.345 121.375 119.950 0.133 0.000 2.095 70 F HA -0.138 4.386 4.527 -0.006 0.000 0.298 70 F C 2.693 178.607 175.800 0.190 0.000 1.104 70 F CA 1.641 59.706 58.000 0.108 0.000 1.232 70 F CB -0.295 38.720 39.000 0.026 0.000 0.987 70 F HN 0.008 nan 8.300 nan 0.000 0.475 71 V N 0.714 120.832 119.914 0.341 0.000 2.343 71 V HA -0.325 3.792 4.120 -0.006 0.000 0.247 71 V C 2.468 178.769 176.094 0.346 0.000 1.051 71 V CA 1.595 64.107 62.300 0.354 0.000 1.036 71 V CB -0.668 31.451 31.823 0.494 0.000 0.654 71 V HN 0.338 nan 8.190 nan 0.000 0.451 72 I N 0.599 121.397 120.570 0.380 0.000 2.179 72 I HA -0.232 3.934 4.170 -0.006 0.000 0.242 72 I C 2.733 178.916 176.117 0.111 0.000 1.088 72 I CA 2.052 63.498 61.300 0.243 0.000 1.357 72 I CB -1.643 36.508 38.000 0.252 0.000 1.051 72 I HN 0.320 nan 8.210 nan 0.000 0.409 73 A N 0.243 123.106 122.820 0.071 0.000 1.940 73 A HA -0.272 4.044 4.320 -0.006 0.000 0.219 73 A C 2.304 179.859 177.584 -0.048 0.000 1.176 73 A CA 1.542 53.571 52.037 -0.013 0.000 0.631 73 A CB -1.080 17.889 19.000 -0.050 0.000 0.814 73 A HN 0.386 nan 8.150 nan 0.000 0.446 74 F N 0.228 120.028 119.950 -0.251 0.000 2.186 74 F HA -0.037 4.487 4.527 -0.006 0.000 0.299 74 F C 1.869 177.659 175.800 -0.017 0.000 1.090 74 F CA 1.329 59.213 58.000 -0.194 0.000 1.307 74 F CB -0.157 38.638 39.000 -0.342 0.000 1.019 74 F HN 0.128 nan 8.300 nan 0.000 0.489 75 L N -0.314 120.934 121.223 0.041 0.000 2.093 75 L HA -0.224 4.112 4.340 -0.006 0.000 0.208 75 L C 2.364 179.139 176.870 -0.158 0.000 1.085 75 L CA 1.175 55.984 54.840 -0.052 0.000 0.755 75 L CB -0.593 41.445 42.059 -0.035 0.000 0.904 75 L HN 0.152 nan 8.230 nan 0.000 0.435 76 I N -1.133 119.340 120.570 -0.161 0.000 2.252 76 I HA -0.323 3.843 4.170 -0.006 0.000 0.245 76 I C 2.467 178.352 176.117 -0.386 0.000 1.102 76 I CA 1.283 62.373 61.300 -0.349 0.000 1.385 76 I CB -0.324 37.478 38.000 -0.330 0.000 1.064 76 I HN 0.138 nan 8.210 nan 0.000 0.414 77 F N 2.453 122.149 119.950 -0.424 0.000 2.091 77 F HA -0.253 4.270 4.527 -0.006 0.000 0.299 77 F C 2.315 177.859 175.800 -0.428 0.000 1.103 77 F CA 2.039 59.783 58.000 -0.426 0.000 1.228 77 F CB -0.377 38.342 39.000 -0.468 0.000 0.984 77 F HN 0.062 nan 8.300 nan 0.000 0.477 78 I N -1.757 118.480 120.570 -0.555 0.000 3.001 78 I HA -0.094 4.073 4.170 -0.006 0.000 0.268 78 I C 0.795 176.688 176.117 -0.373 0.000 1.267 78 I CA 1.516 62.503 61.300 -0.522 0.000 1.472 78 I CB -0.824 36.939 38.000 -0.396 0.000 1.089 78 I HN 0.159 nan 8.210 nan 0.000 0.468 79 N N 0.484 118.978 118.700 -0.342 0.000 2.203 79 N HA 0.298 5.034 4.740 -0.006 0.000 0.207 79 N C 1.490 176.850 175.510 -0.249 0.000 1.130 79 N CA -0.191 52.731 53.050 -0.214 0.000 0.861 79 N CB 0.511 38.953 38.487 -0.076 0.000 1.005 79 N HN 0.290 nan 8.380 nan 0.000 0.507 80 L N 0.166 121.160 121.223 -0.383 0.000 1.988 80 L HA 0.033 4.370 4.340 -0.006 0.000 0.207 80 L C 1.464 178.219 176.870 -0.190 0.000 1.071 80 L CA 1.190 55.832 54.840 -0.330 0.000 0.744 80 L CB -0.935 40.890 42.059 -0.389 0.000 0.893 80 L HN 0.298 nan 8.230 nan 0.000 0.433 81 G N -0.684 107.990 108.800 -0.209 0.000 2.642 81 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.231 81 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.231 81 G C 0.521 175.351 174.900 -0.117 0.000 1.338 81 G CA 0.098 45.117 45.100 -0.135 0.000 0.883 81 G HN 0.376 nan 8.290 nan 0.000 0.570 82 S N -1.113 114.541 115.700 -0.077 0.000 2.527 82 S HA 0.340 4.806 4.470 -0.006 0.000 0.227 82 S C 0.472 175.045 174.600 -0.044 0.000 1.059 82 S CA 1.236 59.399 58.200 -0.062 0.000 0.919 82 S CB 0.569 63.739 63.200 -0.051 0.000 0.805 82 S HN 1.070 nan 8.310 nan 0.000 0.500 83 D N 0.409 120.788 120.400 -0.034 0.000 2.340 83 D HA 0.598 5.235 4.640 -0.006 0.000 0.240 83 D C -1.252 175.044 176.300 -0.006 0.000 1.001 83 D CA -0.506 53.480 54.000 -0.023 0.000 0.888 83 D CB 2.101 42.888 40.800 -0.021 0.000 1.310 83 D HN 0.242 nan 8.370 nan 0.000 0.474 84 M N 2.168 121.772 119.600 0.006 0.000 2.333 84 M HA 0.157 4.633 4.480 -0.006 0.000 0.286 84 M C -1.082 175.244 176.300 0.043 0.000 1.113 84 M CA -0.452 54.872 55.300 0.040 0.000 0.959 84 M CB 1.813 34.456 32.600 0.073 0.000 1.776 84 M HN 0.454 nan 8.290 nan 0.000 0.492 85 S N 2.447 118.172 115.700 0.042 0.000 2.593 85 S HA 0.272 4.738 4.470 -0.006 0.000 0.269 85 S C 0.854 175.498 174.600 0.074 0.000 1.334 85 S CA -0.729 57.492 58.200 0.036 0.000 1.015 85 S CB 1.294 64.500 63.200 0.011 0.000 0.912 85 S HN 0.617 nan 8.310 nan 0.000 0.541 86 V N 2.461 122.421 119.914 0.076 0.000 2.407 86 V HA -0.148 3.969 4.120 -0.006 0.000 0.248 86 V C 2.505 178.603 176.094 0.005 0.000 1.055 86 V CA 1.770 64.136 62.300 0.110 0.000 1.049 86 V CB -0.894 30.992 31.823 0.106 0.000 0.662 86 V HN 0.817 nan 8.190 nan 0.000 0.455 87 V N -0.328 119.572 119.914 -0.023 0.000 2.255 87 V HA -0.393 3.723 4.120 -0.006 0.000 0.247 87 V C 2.424 178.477 176.094 -0.067 0.000 1.051 87 V CA 2.632 64.895 62.300 -0.062 0.000 1.018 87 V CB -0.665 31.125 31.823 -0.056 0.000 0.641 87 V HN 0.626 nan 8.190 nan 0.000 0.445 88 Q N -0.167 119.609 119.800 -0.040 0.000 2.084 88 Q HA -0.164 4.172 4.340 -0.006 0.000 0.202 88 Q C 2.260 178.276 176.000 0.026 0.000 0.978 88 Q CA 2.022 57.780 55.803 -0.074 0.000 0.844 88 Q CB -0.547 28.180 28.738 -0.018 0.000 0.898 88 Q HN 0.664 nan 8.270 nan 0.000 0.426 89 G N 0.998 109.904 108.800 0.176 0.000 2.446 89 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.217 89 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.217 89 G C 1.363 176.394 174.900 0.218 0.000 1.168 89 G CA 0.980 46.277 45.100 0.327 0.000 0.771 89 G HN 0.334 nan 8.290 nan 0.000 0.551 90 L N 0.426 121.645 121.223 -0.006 0.000 2.093 90 L HA -0.063 4.274 4.340 -0.006 0.000 0.208 90 L C 2.727 179.564 176.870 -0.055 0.000 1.085 90 L CA 0.736 55.501 54.840 -0.125 0.000 0.755 90 L CB -0.431 41.464 42.059 -0.274 0.000 0.904 90 L HN 0.118 nan 8.230 nan 0.000 0.435 91 N N 0.143 118.784 118.700 -0.098 0.000 2.104 91 N HA -0.194 4.542 4.740 -0.006 0.000 0.190 91 N C 1.821 177.249 175.510 -0.137 0.000 1.024 91 N CA 1.590 54.543 53.050 -0.163 0.000 0.853 91 N CB -0.438 37.880 38.487 -0.282 0.000 1.008 91 N HN 0.277 nan 8.380 nan 0.000 0.424 92 F N 0.499 120.451 119.950 0.004 0.000 2.146 92 F HA -0.099 4.424 4.527 -0.006 0.000 0.298 92 F C 2.207 178.035 175.800 0.046 0.000 1.096 92 F CA 0.167 58.177 58.000 0.017 0.000 1.275 92 F CB -0.263 38.752 39.000 0.026 0.000 1.008 92 F HN 0.003 nan 8.300 nan 0.000 0.480 93 L N 0.639 122.012 121.223 0.251 0.000 2.012 93 L HA -0.111 4.225 4.340 -0.006 0.000 0.210 93 L C 2.456 179.410 176.870 0.140 0.000 1.073 93 L CA 2.216 57.173 54.840 0.195 0.000 0.748 93 L CB -1.476 40.692 42.059 0.182 0.000 0.891 93 L HN 0.114 nan 8.230 nan 0.000 0.431 94 G N -1.294 107.553 108.800 0.080 0.000 2.418 94 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.217 94 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.217 94 G C 1.616 176.558 174.900 0.070 0.000 1.158 94 G CA 0.838 45.971 45.100 0.054 0.000 0.771 94 G HN 0.652 nan 8.290 nan 0.000 0.545 95 A N 1.177 124.037 122.820 0.067 0.000 1.978 95 A HA -0.059 4.257 4.320 -0.006 0.000 0.220 95 A C 2.689 180.339 177.584 0.110 0.000 1.170 95 A CA 2.601 54.681 52.037 0.072 0.000 0.636 95 A CB -0.608 18.438 19.000 0.077 0.000 0.810 95 A HN 0.799 nan 8.150 nan 0.000 0.448 96 S N -0.504 115.283 115.700 0.145 0.000 2.496 96 S HA 0.067 4.533 4.470 -0.006 0.000 0.224 96 S C 1.770 176.465 174.600 0.157 0.000 0.996 96 S CA 0.850 59.141 58.200 0.152 0.000 0.927 96 S CB -0.578 62.721 63.200 0.164 0.000 0.774 96 S HN 0.464 nan 8.310 nan 0.000 0.524 97 L N 1.266 122.595 121.223 0.177 0.000 2.056 97 L HA 0.038 4.374 4.340 -0.006 0.000 0.207 97 L C -0.552 176.471 176.870 0.255 0.000 1.078 97 L CA 1.077 56.070 54.840 0.255 0.000 0.749 97 L CB -1.910 40.299 42.059 0.251 0.000 0.901 97 L HN 0.246 nan 8.230 nan 0.000 0.433 98 P HA -0.224 nan 4.420 nan 0.000 0.213 98 P C 1.796 179.207 177.300 0.185 0.000 1.170 98 P CA 1.399 64.601 63.100 0.171 0.000 0.902 98 P CB 0.024 31.795 31.700 0.119 0.000 0.789 99 I N -0.479 120.196 120.570 0.175 0.000 2.286 99 I HA -0.197 3.969 4.170 -0.006 0.000 0.248 99 I C 2.022 178.231 176.117 0.152 0.000 1.115 99 I CA 1.146 62.567 61.300 0.203 0.000 1.392 99 I CB -1.326 36.840 38.000 0.276 0.000 1.065 99 I HN -0.164 nan 8.210 nan 0.000 0.418 100 A N -0.037 122.824 122.820 0.068 0.000 1.865 100 A HA -0.237 4.079 4.320 -0.006 0.000 0.217 100 A C 2.168 179.583 177.584 -0.283 0.000 1.191 100 A CA 2.349 54.295 52.037 -0.151 0.000 0.623 100 A CB -1.251 17.511 19.000 -0.397 0.000 0.826 100 A HN 0.453 nan 8.150 nan 0.000 0.444 101 F N -0.081 119.964 119.950 0.159 0.000 2.446 101 F HA -0.007 4.517 4.527 -0.006 0.000 0.292 101 F C 2.852 178.843 175.800 0.319 0.000 1.096 101 F CA 1.245 59.371 58.000 0.210 0.000 1.438 101 F CB -0.405 38.680 39.000 0.141 0.000 1.107 101 F HN 0.341 nan 8.300 nan 0.000 0.546 102 T N -2.134 112.633 114.554 0.356 0.000 2.821 102 T HA -0.060 4.286 4.350 -0.006 0.000 0.267 102 T C 2.339 177.206 174.700 0.277 0.000 1.046 102 T CA 1.244 63.528 62.100 0.306 0.000 1.139 102 T CB -1.132 67.881 68.868 0.242 0.000 0.871 102 T HN 0.266 nan 8.240 nan 0.000 0.454 103 G N 1.855 110.790 108.800 0.225 0.000 2.459 103 G HA2 -0.105 3.851 3.960 -0.006 0.000 0.217 103 G HA3 -0.105 3.851 3.960 -0.006 0.000 0.217 103 G C 1.441 176.431 174.900 0.150 0.000 1.183 103 G CA 1.038 46.252 45.100 0.189 0.000 0.776 103 G HN 0.484 nan 8.290 nan 0.000 0.552 104 L N -0.182 121.111 121.223 0.117 0.000 1.956 104 L HA 0.024 4.360 4.340 -0.006 0.000 0.216 104 L C 2.618 179.454 176.870 -0.056 0.000 1.073 104 L CA 1.912 56.747 54.840 -0.008 0.000 0.762 104 L CB -0.835 41.171 42.059 -0.089 0.000 0.889 104 L HN 0.222 nan 8.230 nan 0.000 0.433 105 F N -0.322 119.721 119.950 0.156 0.000 2.206 105 F HA -0.117 4.407 4.527 -0.006 0.000 0.298 105 F C 2.802 178.670 175.800 0.114 0.000 1.090 105 F CA 1.255 59.331 58.000 0.127 0.000 1.323 105 F CB -0.893 38.178 39.000 0.117 0.000 1.028 105 F HN 0.323 nan 8.300 nan 0.000 0.492 106 S N -0.168 115.716 115.700 0.305 0.000 2.402 106 S HA -0.054 4.412 4.470 -0.006 0.000 0.229 106 S C 2.353 177.056 174.600 0.172 0.000 1.021 106 S CA 1.019 59.362 58.200 0.238 0.000 0.974 106 S CB -1.241 62.115 63.200 0.261 0.000 0.800 106 S HN 0.325 nan 8.310 nan 0.000 0.484 107 G N 1.938 110.822 108.800 0.140 0.000 2.418 107 G HA2 -0.047 3.910 3.960 -0.006 0.000 0.217 107 G HA3 -0.047 3.910 3.960 -0.006 0.000 0.217 107 G C 1.418 176.361 174.900 0.071 0.000 1.158 107 G CA 0.941 46.096 45.100 0.092 0.000 0.771 107 G HN 0.561 nan 8.290 nan 0.000 0.545 108 I N 1.344 121.953 120.570 0.064 0.000 2.179 108 I HA -0.179 3.988 4.170 -0.006 0.000 0.242 108 I C 3.304 179.468 176.117 0.079 0.000 1.088 108 I CA 1.091 62.423 61.300 0.054 0.000 1.357 108 I CB -0.233 37.785 38.000 0.030 0.000 1.051 108 I HN 0.244 nan 8.210 nan 0.000 0.409 109 A N -0.084 122.803 122.820 0.112 0.000 1.902 109 A HA -0.285 4.031 4.320 -0.006 0.000 0.217 109 A C 2.312 179.952 177.584 0.094 0.000 1.181 109 A CA 1.829 53.930 52.037 0.107 0.000 0.623 109 A CB -0.740 18.338 19.000 0.130 0.000 0.818 109 A HN 0.510 nan 8.150 nan 0.000 0.443 110 Q N -0.633 119.229 119.800 0.103 0.000 2.124 110 Q HA -0.111 4.225 4.340 -0.006 0.000 0.202 110 Q C 2.029 178.071 176.000 0.070 0.000 0.977 110 Q CA 1.499 57.358 55.803 0.093 0.000 0.850 110 Q CB -0.523 28.274 28.738 0.098 0.000 0.901 110 Q HN 0.603 nan 8.270 nan 0.000 0.429 111 G N 0.939 109.774 108.800 0.059 0.000 2.440 111 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.218 111 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.218 111 G C 1.278 176.202 174.900 0.041 0.000 1.154 111 G CA 0.994 46.119 45.100 0.042 0.000 0.767 111 G HN 0.317 nan 8.290 nan 0.000 0.552 112 K N -0.150 120.277 120.400 0.046 0.000 2.097 112 K HA 0.019 4.335 4.320 -0.006 0.000 0.205 112 K C 2.561 179.185 176.600 0.040 0.000 1.050 112 K CA 0.954 57.265 56.287 0.039 0.000 0.938 112 K CB -0.171 32.352 32.500 0.039 0.000 0.718 112 K HN 0.239 nan 8.250 nan 0.000 0.442 113 V N 1.293 121.238 119.914 0.052 0.000 2.307 113 V HA -0.220 3.896 4.120 -0.006 0.000 0.245 113 V C 2.349 178.489 176.094 0.076 0.000 1.045 113 V CA 1.994 64.331 62.300 0.063 0.000 1.024 113 V CB -0.680 31.193 31.823 0.085 0.000 0.651 113 V HN 0.337 nan 8.190 nan 0.000 0.449 114 A N 0.213 123.073 122.820 0.067 0.000 1.908 114 A HA -0.149 4.168 4.320 -0.006 0.000 0.218 114 A C 2.434 180.045 177.584 0.045 0.000 1.181 114 A CA 2.224 54.294 52.037 0.055 0.000 0.627 114 A CB -0.853 18.170 19.000 0.037 0.000 0.818 114 A HN 0.574 nan 8.150 nan 0.000 0.445 115 A N -0.161 122.682 122.820 0.038 0.000 1.902 115 A HA 0.134 4.451 4.320 -0.006 0.000 0.217 115 A C 2.495 180.100 177.584 0.036 0.000 1.181 115 A CA 2.143 54.199 52.037 0.032 0.000 0.623 115 A CB -1.020 17.996 19.000 0.027 0.000 0.818 115 A HN 1.126 nan 8.150 nan 0.000 0.443 116 A N -0.569 122.275 122.820 0.040 0.000 1.972 116 A HA 0.123 4.439 4.320 -0.006 0.000 0.219 116 A C 2.331 179.953 177.584 0.064 0.000 1.169 116 A CA 1.816 53.878 52.037 0.042 0.000 0.635 116 A CB -1.231 17.786 19.000 0.028 0.000 0.810 116 A HN 0.745 nan 8.150 nan 0.000 0.446 117 G N -0.077 108.772 108.800 0.081 0.000 2.443 117 G HA2 -0.102 3.855 3.960 -0.006 0.000 0.219 117 G HA3 -0.102 3.855 3.960 -0.006 0.000 0.219 117 G C 1.335 176.273 174.900 0.063 0.000 1.131 117 G CA 0.895 46.053 45.100 0.096 0.000 0.775 117 G HN 0.372 nan 8.290 nan 0.000 0.547 118 I N 0.778 121.375 120.570 0.046 0.000 2.248 118 I HA -0.170 3.997 4.170 -0.006 0.000 0.248 118 I C 2.738 178.879 176.117 0.040 0.000 1.107 118 I CA 1.131 62.452 61.300 0.035 0.000 1.373 118 I CB -0.825 37.192 38.000 0.029 0.000 1.055 118 I HN 0.212 nan 8.210 nan 0.000 0.418 119 Q N 0.257 120.082 119.800 0.043 0.000 2.167 119 Q HA -0.065 4.271 4.340 -0.006 0.000 0.202 119 Q C 2.391 178.420 176.000 0.049 0.000 0.970 119 Q CA 1.123 56.950 55.803 0.041 0.000 0.855 119 Q CB -0.163 28.596 28.738 0.035 0.000 0.911 119 Q HN 0.543 nan 8.270 nan 0.000 0.438 120 I N 0.339 120.947 120.570 0.063 0.000 2.179 120 I HA -0.296 3.871 4.170 -0.006 0.000 0.242 120 I C 2.234 178.391 176.117 0.067 0.000 1.088 120 I CA 0.731 62.076 61.300 0.075 0.000 1.357 120 I CB -0.368 37.693 38.000 0.101 0.000 1.051 120 I HN 0.169 nan 8.210 nan 0.000 0.409 121 L N 1.285 122.541 121.223 0.055 0.000 2.079 121 L HA -0.176 4.160 4.340 -0.006 0.000 0.210 121 L C 2.509 179.404 176.870 0.042 0.000 1.081 121 L CA 2.132 56.998 54.840 0.044 0.000 0.752 121 L CB -0.859 41.217 42.059 0.029 0.000 0.896 121 L HN 0.202 nan 8.230 nan 0.000 0.433 122 A N -0.867 121.978 122.820 0.041 0.000 1.902 122 A HA -0.153 4.163 4.320 -0.006 0.000 0.217 122 A C 2.263 179.870 177.584 0.038 0.000 1.181 122 A CA 1.785 53.844 52.037 0.037 0.000 0.623 122 A CB -0.340 18.680 19.000 0.033 0.000 0.818 122 A HN 0.438 nan 8.150 nan 0.000 0.443 123 K N -1.154 119.272 120.400 0.043 0.000 2.244 123 K HA 0.125 4.441 4.320 -0.006 0.000 0.200 123 K C -0.063 176.571 176.600 0.057 0.000 1.052 123 K CA 0.569 56.881 56.287 0.042 0.000 0.980 123 K CB 0.336 32.858 32.500 0.036 0.000 0.838 123 K HN 0.173 nan 8.250 nan 0.000 0.481 124 K N 1.444 121.891 120.400 0.077 0.000 2.954 124 K HA 0.207 4.524 4.320 -0.006 0.000 0.171 124 K C -2.269 174.406 176.600 0.126 0.000 1.079 124 K CA -1.503 54.862 56.287 0.131 0.000 0.908 124 K CB 1.476 34.070 32.500 0.157 0.000 1.142 124 K HN -0.117 nan 8.250 nan 0.000 0.613 125 P HA -0.162 nan 4.420 nan 0.000 0.219 125 P C 0.539 177.844 177.300 0.007 0.000 1.146 125 P CA 1.208 64.331 63.100 0.038 0.000 0.808 125 P CB 0.406 32.120 31.700 0.024 0.000 0.779 126 E N -1.367 118.819 120.200 -0.023 0.000 2.478 126 E HA -0.113 4.233 4.350 -0.006 0.000 0.198 126 E C 1.058 177.483 176.600 -0.293 0.000 1.046 126 E CA 0.481 56.789 56.400 -0.153 0.000 0.870 126 E CB -0.310 29.274 29.700 -0.194 0.000 0.818 126 E HN 0.554 nan 8.360 nan 0.000 0.527 127 H N -1.104 117.960 119.070 -0.011 0.000 2.528 127 H HA 0.314 4.866 4.556 -0.006 0.000 0.282 127 H C 1.516 176.826 175.328 -0.031 0.000 1.097 127 H CA 0.298 56.333 56.048 -0.021 0.000 1.121 127 H CB 0.716 30.473 29.762 -0.008 0.000 1.590 127 H HN 0.129 nan 8.280 nan 0.000 0.553 128 A N 0.690 123.537 122.820 0.045 0.000 1.978 128 A HA -0.174 4.142 4.320 -0.006 0.000 0.220 128 A C 2.375 179.950 177.584 -0.014 0.000 1.170 128 A CA 1.988 54.037 52.037 0.019 0.000 0.636 128 A CB -0.682 18.318 19.000 0.000 0.000 0.810 128 A HN 0.265 nan 8.150 nan 0.000 0.448 129 T N 0.077 114.611 114.554 -0.035 0.000 2.737 129 T HA -0.184 4.162 4.350 -0.006 0.000 0.269 129 T C 1.837 176.469 174.700 -0.113 0.000 1.040 129 T CA 1.827 63.889 62.100 -0.063 0.000 1.142 129 T CB -0.237 68.593 68.868 -0.063 0.000 0.861 129 T HN 0.617 nan 8.240 nan 0.000 0.456 130 K N 0.515 120.838 120.400 -0.129 0.000 2.063 130 K HA -0.050 4.267 4.320 -0.006 0.000 0.208 130 K C 2.668 179.014 176.600 -0.423 0.000 1.048 130 K CA 1.253 57.346 56.287 -0.324 0.000 0.928 130 K CB -0.507 31.849 32.500 -0.240 0.000 0.713 130 K HN 0.397 nan 8.250 nan 0.000 0.442 131 G N 1.568 110.301 108.800 -0.112 0.000 2.418 131 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.217 131 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.217 131 G C 1.519 176.432 174.900 0.023 0.000 1.158 131 G CA 0.739 45.869 45.100 0.049 0.000 0.771 131 G HN 0.139 nan 8.290 nan 0.000 0.545 132 I N 0.529 121.079 120.570 -0.033 0.000 2.163 132 I HA -0.194 3.972 4.170 -0.006 0.000 0.243 132 I C 2.681 178.777 176.117 -0.034 0.000 1.085 132 I CA 0.993 62.277 61.300 -0.027 0.000 1.347 132 I CB -0.222 37.752 38.000 -0.044 0.000 1.044 132 I HN 0.154 nan 8.210 nan 0.000 0.408 133 I N 0.001 120.500 120.570 -0.117 0.000 2.179 133 I HA -0.304 3.862 4.170 -0.006 0.000 0.242 133 I C 2.403 178.506 176.117 -0.023 0.000 1.088 133 I CA 1.683 62.911 61.300 -0.121 0.000 1.357 133 I CB -0.407 37.465 38.000 -0.215 0.000 1.051 133 I HN 0.092 nan 8.210 nan 0.000 0.409 134 F N 0.802 120.766 119.950 0.022 0.000 2.095 134 F HA -0.313 4.210 4.527 -0.007 0.000 0.298 134 F C 2.689 178.509 175.800 0.033 0.000 1.104 134 F CA 0.936 58.953 58.000 0.028 0.000 1.232 134 F CB -0.480 38.535 39.000 0.025 0.000 0.987 134 F HN 0.062 nan 8.300 nan 0.000 0.475 135 A N 0.117 123.070 122.820 0.222 0.000 1.902 135 A HA -0.091 4.226 4.320 -0.006 0.000 0.217 135 A C 2.275 179.921 177.584 0.104 0.000 1.181 135 A CA 1.508 53.629 52.037 0.139 0.000 0.623 135 A CB -1.170 17.888 19.000 0.097 0.000 0.818 135 A HN 0.328 nan 8.150 nan 0.000 0.443 136 A N -1.015 121.850 122.820 0.075 0.000 2.125 136 A HA -0.061 4.255 4.320 -0.006 0.000 0.219 136 A C 1.994 179.610 177.584 0.053 0.000 1.156 136 A CA 1.649 53.715 52.037 0.048 0.000 0.671 136 A CB -0.460 18.550 19.000 0.018 0.000 0.794 136 A HN 0.438 nan 8.150 nan 0.000 0.459 137 M N -0.246 119.406 119.600 0.087 0.000 2.319 137 M HA 0.021 4.497 4.480 -0.006 0.000 0.265 137 M C 1.002 177.361 176.300 0.098 0.000 1.068 137 M CA 0.563 55.915 55.300 0.086 0.000 1.118 137 M CB -1.284 31.397 32.600 0.137 0.000 1.395 137 M HN 0.154 nan 8.290 nan 0.000 0.435 141 Y N 2.049 122.381 120.300 0.053 0.000 2.395 141 Y HA 0.412 4.959 4.550 -0.006 0.000 0.293 141 Y C 2.727 178.666 175.900 0.066 0.000 1.123 141 Y CA 0.759 58.894 58.100 0.059 0.000 1.227 141 Y CB -0.246 38.255 38.460 0.068 0.000 1.012 141 Y HN 0.394 nan 8.280 nan 0.000 0.552 142 A N 0.604 123.500 122.820 0.127 0.000 1.930 142 A HA -0.100 4.216 4.320 -0.006 0.000 0.217 142 A C 2.134 179.667 177.584 -0.084 0.000 1.175 142 A CA 1.296 53.389 52.037 0.094 0.000 0.627 142 A CB -0.755 18.346 19.000 0.168 0.000 0.815 142 A HN 0.397 nan 8.150 nan 0.000 0.443 143 I N -0.059 120.400 120.570 -0.185 0.000 2.163 143 I HA -0.266 3.900 4.170 -0.006 0.000 0.243 143 I C 2.454 178.521 176.117 -0.082 0.000 1.085 143 I CA 1.354 62.487 61.300 -0.278 0.000 1.347 143 I CB -1.044 36.836 38.000 -0.199 0.000 1.044 143 I HN 0.302 nan 8.210 nan 0.000 0.408 144 L N 0.764 121.962 121.223 -0.042 0.000 2.046 144 L HA -0.140 4.197 4.340 -0.006 0.000 0.208 144 L C 2.805 179.711 176.870 0.059 0.000 1.077 144 L CA 1.670 56.521 54.840 0.018 0.000 0.747 144 L CB -1.273 40.818 42.059 0.053 0.000 0.896 144 L HN 0.300 nan 8.230 nan 0.000 0.432 145 G N -0.229 108.627 108.800 0.092 0.000 2.440 145 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.218 145 G HA3 -0.340 3.616 3.960 -0.006 0.000 0.218 145 G C 1.490 176.466 174.900 0.127 0.000 1.154 145 G CA 0.739 45.912 45.100 0.121 0.000 0.767 145 G HN 0.297 nan 8.290 nan 0.000 0.552 146 F N 1.386 121.301 119.950 -0.059 0.000 2.095 146 F HA -0.130 4.393 4.527 -0.006 0.000 0.298 146 F C 2.702 178.525 175.800 0.038 0.000 1.104 146 F CA 1.647 59.616 58.000 -0.051 0.000 1.232 146 F CB -0.452 38.345 39.000 -0.339 0.000 0.987 146 F HN 0.012 nan 8.300 nan 0.000 0.475 147 V N 0.859 120.739 119.914 -0.057 0.000 2.287 147 V HA -0.327 3.789 4.120 -0.006 0.000 0.248 147 V C 2.516 178.580 176.094 -0.050 0.000 1.053 147 V CA 1.760 63.993 62.300 -0.112 0.000 1.027 147 V CB -0.692 31.114 31.823 -0.028 0.000 0.646 147 V HN 0.340 nan 8.190 nan 0.000 0.447 148 I N -0.030 120.536 120.570 -0.007 0.000 2.226 148 I HA -0.193 3.973 4.170 -0.006 0.000 0.245 148 I C 2.609 178.730 176.117 0.007 0.000 1.100 148 I CA 1.647 62.955 61.300 0.013 0.000 1.374 148 I CB -1.378 36.642 38.000 0.033 0.000 1.057 148 I HN 0.290 nan 8.210 nan 0.000 0.413 149 S N 0.702 116.401 115.700 -0.001 0.000 2.359 149 S HA -0.199 4.267 4.470 -0.006 0.000 0.224 149 S C 1.959 176.528 174.600 -0.052 0.000 1.035 149 S CA 1.266 59.466 58.200 -0.001 0.000 1.018 149 S CB -0.516 62.708 63.200 0.040 0.000 0.876 149 S HN 0.378 nan 8.310 nan 0.000 0.448 150 F N 2.105 121.865 119.950 -0.317 0.000 2.095 150 F HA -0.141 4.382 4.527 -0.006 0.000 0.298 150 F C 1.896 177.606 175.800 -0.150 0.000 1.104 150 F CA 1.418 59.225 58.000 -0.321 0.000 1.232 150 F CB -0.300 38.374 39.000 -0.543 0.000 0.987 150 F HN 0.114 nan 8.300 nan 0.000 0.475 151 L N -0.421 120.864 121.223 0.102 0.000 2.046 151 L HA -0.255 4.081 4.340 -0.006 0.000 0.208 151 L C 2.409 179.256 176.870 -0.038 0.000 1.077 151 L CA 1.199 56.071 54.840 0.052 0.000 0.747 151 L CB -0.720 41.370 42.059 0.051 0.000 0.896 151 L HN 0.239 nan 8.230 nan 0.000 0.432 152 L N -1.294 119.902 121.223 -0.045 0.000 2.109 152 L HA -0.145 4.191 4.340 -0.006 0.000 0.207 152 L C 2.487 179.293 176.870 -0.106 0.000 1.086 152 L CA 0.524 55.324 54.840 -0.068 0.000 0.760 152 L CB -0.347 41.690 42.059 -0.036 0.000 0.910 152 L HN 0.029 nan 8.230 nan 0.000 0.437 153 V N 0.272 120.138 119.914 -0.081 0.000 2.295 153 V HA -0.299 3.817 4.120 -0.006 0.000 0.246 153 V C 2.361 178.409 176.094 -0.077 0.000 1.049 153 V CA 1.681 63.974 62.300 -0.012 0.000 1.024 153 V CB -0.396 31.419 31.823 -0.014 0.000 0.648 153 V HN 0.362 nan 8.190 nan 0.000 0.447 154 L N -0.041 121.074 121.223 -0.180 0.000 2.191 154 L HA -0.134 4.203 4.340 -0.006 0.000 0.212 154 L C 2.029 178.830 176.870 -0.115 0.000 1.103 154 L CA 1.422 56.173 54.840 -0.150 0.000 0.769 154 L CB -0.580 41.381 42.059 -0.164 0.000 0.908 154 L HN 0.447 nan 8.230 nan 0.000 0.438 155 N N -0.170 118.450 118.700 -0.133 0.000 2.336 155 N HA 0.112 4.848 4.740 -0.006 0.000 0.189 155 N C 0.789 176.174 175.510 -0.209 0.000 1.113 155 N CA 0.018 52.989 53.050 -0.133 0.000 0.858 155 N CB 0.550 38.977 38.487 -0.101 0.000 0.970 155 N HN 0.195 nan 8.380 nan 0.000 0.471 156 A N 0.000 122.613 122.820 -0.344 0.000 2.254 156 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 156 A CA 0.000 51.671 52.037 -0.610 0.000 0.836 156 A CB 0.000 18.130 19.000 -1.450 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486