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 3ong_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMSSLCLQRL QEERKKWRKD HPFGFYAKPV KKADGSMDLQ KWEAGIPGKE DATA SEQUENCE GTNWAGGVYP ITVEYPNEYP SKPPKVKFPA GFYHPNVYPS GTICLSILNE DATA SEQUENCE DQDWRPAITL KQIVLGVQDL LDSPNPNSPA QEPAWRSFSR NKAEYDKKVL DATA SEQUENCE LQAKQYS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.615 174.600 0.025 0.000 1.055 0 S CA 0.000 58.211 58.200 0.018 0.000 1.107 0 S CB 0.000 63.209 63.200 0.016 0.000 0.593 1 M N 3.518 123.136 119.600 0.030 0.000 2.235 1 M HA 0.411 4.891 4.480 0.000 0.000 0.351 1 M C 0.605 176.927 176.300 0.036 0.000 1.178 1 M CA -0.566 54.759 55.300 0.041 0.000 1.143 1 M CB 1.464 34.092 32.600 0.048 0.000 1.530 1 M HN 0.495 nan 8.290 nan 0.000 0.461 2 S N 0.987 116.711 115.700 0.041 0.000 2.572 2 S HA 0.023 4.493 4.470 0.000 0.000 0.279 2 S C 1.115 175.734 174.600 0.031 0.000 1.341 2 S CA -0.411 57.808 58.200 0.032 0.000 1.043 2 S CB 1.221 64.440 63.200 0.031 0.000 0.887 2 S HN 0.814 nan 8.310 nan 0.000 0.516 3 S N 1.143 116.857 115.700 0.022 0.000 2.402 3 S HA -0.159 4.312 4.470 0.000 0.000 0.233 3 S C 1.553 176.166 174.600 0.021 0.000 1.030 3 S CA 1.400 59.611 58.200 0.019 0.000 1.003 3 S CB -0.719 62.489 63.200 0.013 0.000 0.813 3 S HN 0.705 nan 8.310 nan 0.000 0.477 4 L N 0.956 122.190 121.223 0.018 0.000 2.072 4 L HA 0.039 4.380 4.340 0.000 0.000 0.205 4 L C 2.626 179.513 176.870 0.028 0.000 1.079 4 L CA 1.975 56.822 54.840 0.012 0.000 0.752 4 L CB -1.219 40.839 42.059 -0.003 0.000 0.906 4 L HN 0.546 nan 8.230 nan 0.000 0.436 5 C N -0.532 118.800 119.300 0.053 0.000 2.413 5 C HA -0.172 4.288 4.460 0.000 0.000 0.276 5 C C 2.741 177.788 174.990 0.096 0.000 1.248 5 C CA 1.111 60.197 59.018 0.115 0.000 1.742 5 C CB -1.090 26.730 27.740 0.132 0.000 2.017 5 C HN 0.612 nan 8.230 nan 0.000 0.481 6 L N 0.227 121.486 121.223 0.059 0.000 2.046 6 L HA -0.197 4.144 4.340 0.000 0.000 0.208 6 L C 2.830 179.727 176.870 0.045 0.000 1.077 6 L CA 2.046 56.913 54.840 0.045 0.000 0.747 6 L CB -0.890 41.189 42.059 0.034 0.000 0.896 6 L HN 0.534 nan 8.230 nan 0.000 0.432 7 Q N 0.173 119.997 119.800 0.039 0.000 2.046 7 Q HA -0.266 4.074 4.340 0.000 0.000 0.200 7 Q C 2.326 178.352 176.000 0.045 0.000 0.975 7 Q CA 1.640 57.464 55.803 0.034 0.000 0.836 7 Q CB 0.067 28.818 28.738 0.021 0.000 0.896 7 Q HN 0.189 nan 8.270 nan 0.000 0.428 8 R N 0.354 120.884 120.500 0.050 0.000 2.092 8 R HA -0.034 4.306 4.340 0.000 0.000 0.231 8 R C 2.077 178.442 176.300 0.108 0.000 1.119 8 R CA 1.167 57.305 56.100 0.064 0.000 0.970 8 R CB -0.528 29.782 30.300 0.015 0.000 0.864 8 R HN 0.350 nan 8.270 nan 0.000 0.440 9 L N 0.039 121.316 121.223 0.089 0.000 2.093 9 L HA -0.130 4.210 4.340 0.000 0.000 0.208 9 L C 2.467 179.400 176.870 0.106 0.000 1.085 9 L CA 1.494 56.329 54.840 -0.008 0.000 0.755 9 L CB -0.302 41.700 42.059 -0.094 0.000 0.904 9 L HN 0.331 nan 8.230 nan 0.000 0.435 10 Q N -0.420 119.436 119.800 0.092 0.000 2.119 10 Q HA -0.221 4.119 4.340 0.000 0.000 0.201 10 Q C 2.055 178.119 176.000 0.107 0.000 0.972 10 Q CA 1.381 57.241 55.803 0.096 0.000 0.847 10 Q CB 0.005 28.779 28.738 0.059 0.000 0.903 10 Q HN 0.506 nan 8.270 nan 0.000 0.433 11 E N 0.324 120.579 120.200 0.092 0.000 2.110 11 E HA -0.181 4.170 4.350 0.000 0.000 0.193 11 E C 1.963 178.640 176.600 0.129 0.000 0.988 11 E CA 0.656 57.111 56.400 0.091 0.000 0.804 11 E CB 0.147 29.886 29.700 0.064 0.000 0.745 11 E HN 0.246 nan 8.360 nan 0.000 0.458 12 E N 0.569 120.854 120.200 0.141 0.000 2.051 12 E HA -0.218 4.132 4.350 0.000 0.000 0.192 12 E C 2.085 178.881 176.600 0.326 0.000 0.991 12 E CA 0.934 57.438 56.400 0.173 0.000 0.799 12 E CB -0.188 29.529 29.700 0.028 0.000 0.748 12 E HN 0.168 nan 8.360 nan 0.000 0.449 13 R N 0.922 121.669 120.500 0.412 0.000 2.091 13 R HA -0.129 4.212 4.340 0.000 0.000 0.238 13 R C 2.299 178.767 176.300 0.281 0.000 1.136 13 R CA 1.444 57.797 56.100 0.422 0.000 0.959 13 R CB 0.023 30.449 30.300 0.210 0.000 0.856 13 R HN -0.124 nan 8.270 nan 0.000 0.437 14 K N 1.077 121.595 120.400 0.196 0.000 2.057 14 K HA -0.155 4.165 4.320 0.000 0.000 0.206 14 K C 1.926 178.621 176.600 0.157 0.000 1.050 14 K CA 1.556 57.928 56.287 0.142 0.000 0.935 14 K CB -0.134 32.424 32.500 0.097 0.000 0.715 14 K HN 0.205 nan 8.250 nan 0.000 0.439 15 K N -0.126 120.384 120.400 0.183 0.000 2.026 15 K HA -0.182 4.138 4.320 0.000 0.000 0.208 15 K C 2.058 178.786 176.600 0.214 0.000 1.048 15 K CA 1.365 57.753 56.287 0.169 0.000 0.929 15 K CB -0.358 32.241 32.500 0.165 0.000 0.713 15 K HN 0.294 nan 8.250 nan 0.000 0.439 16 W N 2.180 123.548 121.300 0.113 0.000 2.338 16 W HA -0.254 4.406 4.660 0.001 0.000 0.304 16 W C 1.700 178.253 176.519 0.057 0.000 1.212 16 W CA 1.305 58.723 57.345 0.121 0.000 1.264 16 W CB -0.118 29.454 29.460 0.186 0.000 1.142 16 W HN 0.121 nan 8.180 nan 0.000 0.512 17 R N 0.630 121.214 120.500 0.141 0.000 2.094 17 R HA -0.197 4.144 4.340 0.000 0.000 0.239 17 R C 2.165 178.449 176.300 -0.027 0.000 1.137 17 R CA 2.014 58.117 56.100 0.005 0.000 0.943 17 R CB -0.832 29.509 30.300 0.068 0.000 0.850 17 R HN 0.254 nan 8.270 nan 0.000 0.433 18 K N -0.259 120.154 120.400 0.021 0.000 2.025 18 K HA -0.114 4.206 4.320 0.000 0.000 0.207 18 K C 0.422 177.030 176.600 0.013 0.000 1.049 18 K CA 1.265 57.566 56.287 0.023 0.000 0.933 18 K CB -0.016 32.502 32.500 0.031 0.000 0.714 18 K HN 0.036 nan 8.250 nan 0.000 0.438 19 D N 0.710 121.103 120.400 -0.012 0.000 2.378 19 D HA 0.050 4.690 4.640 0.000 0.000 0.265 19 D C -1.495 174.708 176.300 -0.162 0.000 1.229 19 D CA -0.550 53.418 54.000 -0.052 0.000 0.914 19 D CB 0.325 41.110 40.800 -0.024 0.000 1.140 19 D HN 0.209 nan 8.370 nan 0.000 0.516 20 H N 1.244 120.021 119.070 -0.488 0.000 2.717 20 H HA 0.650 5.206 4.556 0.000 0.000 0.366 20 H C -2.945 172.089 175.328 -0.491 0.000 1.132 20 H CA -2.261 53.262 56.048 -0.875 0.000 1.180 20 H CB 0.813 29.411 29.762 -1.941 0.000 1.678 20 H HN 0.069 nan 8.280 nan 0.000 0.537 21 P HA 0.096 nan 4.420 nan 0.000 0.271 21 P C -0.260 176.979 177.300 -0.102 0.000 1.216 21 P CA -0.426 62.459 63.100 -0.359 0.000 0.776 21 P CB 0.330 31.668 31.700 -0.604 0.000 0.881 22 F N 2.180 122.077 119.950 -0.089 0.000 2.612 22 F HA 0.261 4.789 4.527 0.000 0.000 0.389 22 F C 1.569 177.495 175.800 0.209 0.000 1.055 22 F CA 2.043 60.043 58.000 0.000 0.000 1.232 22 F CB -0.225 38.779 39.000 0.008 0.000 1.044 22 F HN 0.705 nan 8.300 nan 0.000 0.560 23 G N 4.167 112.663 108.800 -0.505 0.000 2.241 23 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 23 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 23 G C 0.070 174.932 174.900 -0.064 0.000 0.998 23 G CA -0.036 44.845 45.100 -0.366 0.000 0.621 23 G HN 0.576 nan 8.290 nan 0.000 0.519 24 F N 1.048 121.016 119.950 0.031 0.000 2.375 24 F HA 0.682 5.209 4.527 0.000 0.000 0.333 24 F C 0.563 176.647 175.800 0.472 0.000 1.104 24 F CA -0.704 57.422 58.000 0.209 0.000 1.149 24 F CB 0.745 39.952 39.000 0.344 0.000 1.190 24 F HN 0.326 nan 8.300 nan 0.000 0.533 25 Y N -0.017 120.641 120.300 0.598 0.000 2.492 25 Y HA 0.870 5.420 4.550 0.001 0.000 0.346 25 Y C -1.301 174.845 175.900 0.411 0.000 0.997 25 Y CA -2.103 56.332 58.100 0.559 0.000 1.025 25 Y CB 1.193 39.811 38.460 0.264 0.000 1.263 25 Y HN 0.756 nan 8.280 nan 0.000 0.454 26 A N 3.764 126.843 122.820 0.432 0.000 2.427 26 A HA 0.805 5.125 4.320 0.000 0.000 0.298 26 A C -1.478 176.081 177.584 -0.041 0.000 1.036 26 A CA -0.923 51.061 52.037 -0.088 0.000 0.701 26 A CB 1.808 20.292 19.000 -0.860 0.000 1.250 26 A HN 0.824 nan 8.150 nan 0.000 0.412 27 K N 2.562 122.936 120.400 -0.043 0.000 2.525 27 K HA 0.589 4.909 4.320 0.000 0.000 0.254 27 K C -3.153 173.170 176.600 -0.463 0.000 0.934 27 K CA -1.823 54.308 56.287 -0.261 0.000 0.802 27 K CB 2.568 35.016 32.500 -0.087 0.000 1.295 27 K HN 0.383 nan 8.250 nan 0.000 0.433 28 P HA -0.035 nan 4.420 nan 0.000 0.266 28 P C -0.631 176.484 177.300 -0.310 0.000 1.195 28 P CA -0.418 62.216 63.100 -0.776 0.000 0.768 28 P CB 0.623 31.853 31.700 -0.782 0.000 0.838 29 V N 4.088 123.904 119.914 -0.164 0.000 2.843 29 V HA 0.003 4.123 4.120 0.000 0.000 0.305 29 V C 0.907 176.952 176.094 -0.081 0.000 1.065 29 V CA 0.409 62.663 62.300 -0.077 0.000 1.116 29 V CB 0.161 31.973 31.823 -0.019 0.000 0.968 29 V HN 0.472 nan 8.190 nan 0.000 0.487 30 K N 3.238 123.602 120.400 -0.060 0.000 2.098 30 K HA 0.489 4.810 4.320 0.000 0.000 0.261 30 K C -0.457 176.124 176.600 -0.032 0.000 0.987 30 K CA -0.632 55.624 56.287 -0.051 0.000 0.916 30 K CB 1.332 33.803 32.500 -0.048 0.000 1.039 30 K HN 0.526 nan 8.250 nan 0.000 0.455 31 K N 0.091 120.474 120.400 -0.028 0.000 2.267 31 K HA 0.322 4.642 4.320 0.000 0.000 0.236 31 K C 0.829 177.420 176.600 -0.015 0.000 1.030 31 K CA -0.378 55.899 56.287 -0.018 0.000 0.930 31 K CB 1.123 33.614 32.500 -0.015 0.000 1.182 31 K HN 0.624 nan 8.250 nan 0.000 0.474 32 A N 0.901 123.715 122.820 -0.010 0.000 2.019 32 A HA -0.181 4.139 4.320 0.000 0.000 0.219 32 A C 1.230 178.808 177.584 -0.009 0.000 1.164 32 A CA 2.248 54.280 52.037 -0.008 0.000 0.644 32 A CB -0.744 18.253 19.000 -0.005 0.000 0.805 32 A HN 0.848 nan 8.150 nan 0.000 0.449 33 D N -3.073 117.320 120.400 -0.011 0.000 2.348 33 D HA 0.306 4.946 4.640 0.000 0.000 0.211 33 D C 1.209 177.500 176.300 -0.014 0.000 0.998 33 D CA 1.090 55.084 54.000 -0.011 0.000 0.873 33 D CB -0.224 40.570 40.800 -0.010 0.000 0.925 33 D HN 0.709 nan 8.370 nan 0.000 0.524 34 G N -0.227 108.563 108.800 -0.018 0.000 2.218 34 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 34 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 34 G C 0.452 175.335 174.900 -0.028 0.000 0.994 34 G CA 0.229 45.316 45.100 -0.022 0.000 0.637 34 G HN 0.823 nan 8.290 nan 0.000 0.505 35 S N 0.159 115.843 115.700 -0.027 0.000 2.669 35 S HA 0.805 5.275 4.470 0.000 0.000 0.270 35 S C 0.461 175.034 174.600 -0.044 0.000 1.225 35 S CA -0.482 57.698 58.200 -0.033 0.000 0.991 35 S CB 1.341 64.526 63.200 -0.025 0.000 0.987 35 S HN 0.357 nan 8.310 nan 0.000 0.552 36 M N 1.602 121.167 119.600 -0.058 0.000 2.367 36 M HA 0.308 4.789 4.480 0.000 0.000 0.339 36 M C -0.802 175.460 176.300 -0.064 0.000 1.177 36 M CA -0.476 54.774 55.300 -0.084 0.000 1.068 36 M CB 1.124 33.647 32.600 -0.129 0.000 1.602 36 M HN 0.736 nan 8.290 nan 0.000 0.457 37 D N 2.713 123.076 120.400 -0.062 0.000 2.427 37 D HA 0.255 4.895 4.640 0.000 0.000 0.226 37 D C 0.457 176.760 176.300 0.004 0.000 1.076 37 D CA -0.161 53.830 54.000 -0.015 0.000 0.849 37 D CB 0.830 41.634 40.800 0.006 0.000 1.052 37 D HN 0.550 nan 8.370 nan 0.000 0.515 38 L N 2.674 123.922 121.223 0.041 0.000 2.275 38 L HA -0.082 4.258 4.340 0.000 0.000 0.215 38 L C 2.142 179.233 176.870 0.369 0.000 1.119 38 L CA 0.834 55.767 54.840 0.155 0.000 0.790 38 L CB -0.001 42.121 42.059 0.104 0.000 0.919 38 L HN 0.490 nan 8.230 nan 0.000 0.443 39 Q N -0.480 119.461 119.800 0.234 0.000 2.389 39 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 39 Q C 0.503 176.700 176.000 0.327 0.000 0.944 39 Q CA 0.567 56.520 55.803 0.250 0.000 0.908 39 Q CB 0.491 29.304 28.738 0.124 0.000 1.002 39 Q HN 0.160 nan 8.270 nan 0.000 0.493 40 K N 0.086 120.694 120.400 0.346 0.000 2.502 40 K HA 0.208 4.528 4.320 0.000 0.000 0.254 40 K C -1.960 174.875 176.600 0.392 0.000 0.947 40 K CA -0.458 55.992 56.287 0.270 0.000 0.834 40 K CB 0.908 33.471 32.500 0.105 0.000 1.112 40 K HN -0.123 nan 8.250 nan 0.000 0.427 41 W N 2.030 123.305 121.300 -0.043 0.000 2.627 41 W HA 0.406 5.067 4.660 0.001 0.000 0.339 41 W C -0.133 176.331 176.519 -0.091 0.000 1.058 41 W CA -0.702 56.606 57.345 -0.061 0.000 1.223 41 W CB 1.264 30.682 29.460 -0.069 0.000 1.389 41 W HN 0.449 nan 8.180 nan 0.000 0.541 42 E N 1.233 121.515 120.200 0.137 0.000 2.179 42 E HA 0.731 5.081 4.350 0.000 0.000 0.275 42 E C -0.578 176.089 176.600 0.111 0.000 0.945 42 E CA -0.539 55.920 56.400 0.098 0.000 0.792 42 E CB 1.704 31.470 29.700 0.111 0.000 1.125 42 E HN 0.444 nan 8.360 nan 0.000 0.397 43 A N 1.848 124.657 122.820 -0.019 0.000 2.566 43 A HA 0.860 5.181 4.320 0.000 0.000 0.292 43 A C -0.778 176.473 177.584 -0.556 0.000 1.112 43 A CA -0.467 51.421 52.037 -0.248 0.000 0.707 43 A CB 2.034 20.897 19.000 -0.227 0.000 1.302 43 A HN 0.580 nan 8.150 nan 0.000 0.409 44 G N 0.441 108.606 108.800 -1.059 0.000 2.666 44 G HA2 0.556 4.516 3.960 0.000 0.000 0.303 44 G HA3 0.556 4.516 3.960 0.000 0.000 0.303 44 G C -1.035 173.580 174.900 -0.475 0.000 1.412 44 G CA -0.316 44.255 45.100 -0.881 0.000 0.979 44 G HN 0.449 nan 8.290 nan 0.000 0.507 45 I N 3.777 124.193 120.570 -0.256 0.000 2.330 45 I HA 0.341 4.511 4.170 0.000 0.000 0.289 45 I C -2.260 173.734 176.117 -0.204 0.000 1.001 45 I CA -3.189 57.962 61.300 -0.247 0.000 1.193 45 I CB 1.513 39.532 38.000 0.032 0.000 1.345 45 I HN 0.214 nan 8.210 nan 0.000 0.461 46 P HA 0.206 nan 4.420 nan 0.000 0.285 46 P C 0.213 177.521 177.300 0.013 0.000 1.259 46 P CA -0.157 62.808 63.100 -0.224 0.000 0.794 46 P CB 1.150 32.675 31.700 -0.292 0.000 0.940 47 G N 3.364 112.310 108.800 0.242 0.000 2.491 47 G HA2 0.087 4.048 3.960 0.000 0.000 0.238 47 G HA3 0.087 4.048 3.960 0.000 0.000 0.238 47 G C -0.144 174.899 174.900 0.238 0.000 1.277 47 G CA -0.467 44.876 45.100 0.404 0.000 0.851 47 G HN 0.391 nan 8.290 nan 0.000 0.573 48 K N 1.055 121.590 120.400 0.225 0.000 2.295 48 K HA 0.134 4.454 4.320 0.000 0.000 0.270 48 K C 0.291 177.004 176.600 0.188 0.000 1.011 48 K CA -0.286 56.111 56.287 0.185 0.000 0.953 48 K CB 0.707 33.304 32.500 0.162 0.000 0.956 48 K HN 0.435 nan 8.250 nan 0.000 0.477 49 E N 0.191 120.484 120.200 0.154 0.000 2.390 49 E HA 0.061 4.411 4.350 0.000 0.000 0.261 49 E C 0.850 177.526 176.600 0.127 0.000 1.076 49 E CA 0.373 56.853 56.400 0.135 0.000 0.905 49 E CB 0.901 30.669 29.700 0.113 0.000 0.984 49 E HN 0.843 nan 8.360 nan 0.000 0.427 50 G N 2.086 110.955 108.800 0.115 0.000 2.179 50 G HA2 -0.256 3.705 3.960 0.000 0.000 0.257 50 G HA3 -0.256 3.705 3.960 0.000 0.000 0.257 50 G C 0.244 175.223 174.900 0.131 0.000 1.010 50 G CA 0.829 45.993 45.100 0.106 0.000 0.736 50 G HN 0.454 nan 8.290 nan 0.000 0.513 51 T N -1.151 113.505 114.554 0.169 0.000 2.906 51 T HA 0.397 4.748 4.350 0.000 0.000 0.295 51 T C 1.145 175.986 174.700 0.235 0.000 1.061 51 T CA -0.231 62.009 62.100 0.233 0.000 1.000 51 T CB 1.314 70.360 68.868 0.297 0.000 1.103 51 T HN 0.173 nan 8.240 nan 0.000 0.486 52 N N 0.415 119.250 118.700 0.226 0.000 2.513 52 N HA -0.084 4.656 4.740 0.000 0.000 0.187 52 N C 0.516 176.023 175.510 -0.005 0.000 1.056 52 N CA 1.002 54.089 53.050 0.062 0.000 0.907 52 N CB 0.107 38.568 38.487 -0.044 0.000 0.954 52 N HN 0.610 nan 8.380 nan 0.000 0.445 53 W N 0.878 122.265 121.300 0.144 0.000 3.278 53 W HA 0.404 5.064 4.660 0.000 0.000 0.308 53 W C 0.727 177.404 176.519 0.263 0.000 1.253 53 W CA -0.669 56.815 57.345 0.230 0.000 1.759 53 W CB -0.183 29.404 29.460 0.212 0.000 1.093 53 W HN -0.119 nan 8.180 nan 0.000 0.648 54 A N 0.587 123.610 122.820 0.339 0.000 2.531 54 A HA 0.403 4.724 4.320 0.000 0.000 0.236 54 A C 1.601 179.287 177.584 0.170 0.000 1.062 54 A CA 1.111 53.286 52.037 0.230 0.000 0.760 54 A CB -0.423 18.677 19.000 0.166 0.000 0.995 54 A HN 0.997 nan 8.150 nan 0.000 0.501 55 G N 0.849 109.722 108.800 0.121 0.000 2.159 55 G HA2 0.107 4.068 3.960 0.000 0.000 0.256 55 G HA3 0.107 4.068 3.960 0.000 0.000 0.256 55 G C 0.686 175.600 174.900 0.022 0.000 0.977 55 G CA 0.576 45.717 45.100 0.067 0.000 0.652 55 G HN 2.106 nan 8.290 nan 0.000 0.531 56 G N -1.291 107.498 108.800 -0.018 0.000 2.482 56 G HA2 0.711 4.671 3.960 0.000 0.000 0.317 56 G HA3 0.711 4.671 3.960 0.000 0.000 0.317 56 G C -0.878 173.668 174.900 -0.589 0.000 1.241 56 G CA -0.271 44.670 45.100 -0.266 0.000 0.967 56 G HN 0.954 nan 8.290 nan 0.000 0.482 57 V N 2.018 121.603 119.914 -0.548 0.000 2.350 57 V HA 0.318 4.439 4.120 0.000 0.000 0.285 57 V C -1.269 174.570 176.094 -0.425 0.000 1.014 57 V CA -0.837 61.221 62.300 -0.403 0.000 0.831 57 V CB 0.602 32.371 31.823 -0.090 0.000 1.000 57 V HN 0.619 nan 8.190 nan 0.000 0.433 58 Y N 6.632 126.927 120.300 -0.009 0.000 2.353 58 Y HA 0.476 5.026 4.550 0.001 0.000 0.340 58 Y C -2.086 173.725 175.900 -0.148 0.000 0.972 58 Y CA -3.326 54.705 58.100 -0.115 0.000 1.157 58 Y CB 1.224 39.726 38.460 0.070 0.000 1.157 58 Y HN 0.417 nan 8.280 nan 0.000 0.495 59 P HA 0.246 nan 4.420 nan 0.000 0.282 59 P C -0.567 176.641 177.300 -0.153 0.000 1.262 59 P CA -0.022 63.028 63.100 -0.084 0.000 0.773 59 P CB 1.140 32.838 31.700 -0.003 0.000 0.879 60 I N 0.146 120.571 120.570 -0.242 0.000 2.846 60 I HA 0.724 4.895 4.170 0.000 0.000 0.307 60 I C -0.251 175.735 176.117 -0.219 0.000 1.053 60 I CA -0.980 60.102 61.300 -0.363 0.000 1.050 60 I CB 2.514 40.177 38.000 -0.561 0.000 1.239 60 I HN 0.206 nan 8.210 nan 0.000 0.439 61 T N 1.365 115.789 114.554 -0.217 0.000 2.823 61 T HA 0.707 5.057 4.350 0.000 0.000 0.279 61 T C -0.512 174.052 174.700 -0.227 0.000 0.998 61 T CA -0.707 61.303 62.100 -0.150 0.000 0.994 61 T CB 1.666 70.475 68.868 -0.098 0.000 0.960 61 T HN 0.471 nan 8.240 nan 0.000 0.448 62 V N 3.276 123.058 119.914 -0.220 0.000 2.350 62 V HA 0.390 4.510 4.120 0.000 0.000 0.285 62 V C -0.148 175.675 176.094 -0.451 0.000 1.014 62 V CA -0.724 61.323 62.300 -0.422 0.000 0.831 62 V CB 0.983 32.472 31.823 -0.556 0.000 1.000 62 V HN 0.956 nan 8.190 nan 0.000 0.433 63 E N 4.342 124.261 120.200 -0.468 0.000 2.133 63 E HA 0.450 4.801 4.350 0.000 0.000 0.274 63 E C -1.548 174.763 176.600 -0.481 0.000 0.930 63 E CA -0.587 55.610 56.400 -0.338 0.000 0.770 63 E CB 1.758 31.344 29.700 -0.190 0.000 1.104 63 E HN 0.616 nan 8.360 nan 0.000 0.403 64 Y N 3.654 123.789 120.300 -0.275 0.000 2.326 64 Y HA 0.219 4.769 4.550 0.001 0.000 0.337 64 Y C -1.825 173.967 175.900 -0.180 0.000 1.023 64 Y CA -2.358 55.531 58.100 -0.352 0.000 1.143 64 Y CB 0.721 38.864 38.460 -0.529 0.000 1.183 64 Y HN 0.397 nan 8.280 nan 0.000 0.485 65 P HA 0.058 nan 4.420 nan 0.000 0.274 65 P C -0.112 177.239 177.300 0.085 0.000 1.237 65 P CA -0.270 62.842 63.100 0.020 0.000 0.793 65 P CB 1.068 32.760 31.700 -0.014 0.000 0.977 66 N N 0.964 119.698 118.700 0.057 0.000 2.348 66 N HA -0.155 4.585 4.740 0.000 0.000 0.185 66 N C 0.813 176.374 175.510 0.084 0.000 1.019 66 N CA 1.305 54.395 53.050 0.066 0.000 0.880 66 N CB -0.237 38.273 38.487 0.038 0.000 0.965 66 N HN 0.556 nan 8.380 nan 0.000 0.437 67 E N -0.735 119.518 120.200 0.087 0.000 2.474 67 E HA 0.027 4.377 4.350 0.000 0.000 0.195 67 E C -0.151 176.525 176.600 0.126 0.000 1.039 67 E CA -0.386 56.063 56.400 0.082 0.000 0.881 67 E CB -0.143 29.586 29.700 0.048 0.000 0.970 67 E HN 0.328 nan 8.360 nan 0.000 0.486 68 Y N 2.898 123.223 120.300 0.041 0.000 2.904 68 Y HA -0.033 4.517 4.550 0.000 0.000 0.336 68 Y C -1.579 174.375 175.900 0.090 0.000 1.263 68 Y CA -1.372 56.781 58.100 0.089 0.000 1.547 68 Y CB 0.813 39.339 38.460 0.111 0.000 1.272 68 Y HN -0.006 nan 8.280 nan 0.000 0.596 69 P HA 0.070 nan 4.420 nan 0.000 0.262 69 P C 0.923 178.288 177.300 0.108 0.000 1.304 69 P CA 0.535 63.312 63.100 -0.538 0.000 0.859 69 P CB 0.527 31.847 31.700 -0.634 0.000 1.310 70 S N -0.017 115.744 115.700 0.102 0.000 2.370 70 S HA -0.066 4.404 4.470 0.000 0.000 0.226 70 S C 1.015 175.787 174.600 0.287 0.000 1.033 70 S CA 1.174 59.482 58.200 0.180 0.000 1.011 70 S CB -0.259 62.993 63.200 0.086 0.000 0.852 70 S HN 0.285 nan 8.310 nan 0.000 0.457 71 K N 1.363 121.836 120.400 0.122 0.000 2.156 71 K HA 0.387 4.708 4.320 0.000 0.000 0.250 71 K C -2.776 173.514 176.600 -0.517 0.000 0.955 71 K CA -2.370 53.834 56.287 -0.138 0.000 0.855 71 K CB 1.123 33.564 32.500 -0.098 0.000 1.101 71 K HN 0.075 nan 8.250 nan 0.000 0.434 72 P HA 0.187 nan 4.420 nan 0.000 0.274 72 P C -2.649 174.211 177.300 -0.734 0.000 1.246 72 P CA -1.515 60.572 63.100 -1.687 0.000 0.795 72 P CB -0.148 30.702 31.700 -1.416 0.000 1.006 73 P HA 0.242 nan 4.420 nan 0.000 0.274 73 P C -0.474 176.534 177.300 -0.487 0.000 1.246 73 P CA -0.159 62.564 63.100 -0.627 0.000 0.795 73 P CB 0.493 31.623 31.700 -0.949 0.000 1.006 74 K N 0.667 120.811 120.400 -0.428 0.000 2.234 74 K HA 0.446 4.767 4.320 0.000 0.000 0.277 74 K C -0.897 175.504 176.600 -0.332 0.000 1.038 74 K CA -0.721 55.379 56.287 -0.313 0.000 0.888 74 K CB 1.075 33.435 32.500 -0.233 0.000 1.091 74 K HN 0.186 nan 8.250 nan 0.000 0.467 75 V N 4.179 123.916 119.914 -0.295 0.000 2.448 75 V HA 0.352 4.473 4.120 0.000 0.000 0.295 75 V C -0.442 175.472 176.094 -0.301 0.000 1.025 75 V CA -0.857 61.246 62.300 -0.329 0.000 0.859 75 V CB 1.420 33.033 31.823 -0.349 0.000 0.988 75 V HN 0.675 nan 8.190 nan 0.000 0.431 76 K N 4.370 124.577 120.400 -0.321 0.000 2.482 76 K HA 0.583 4.903 4.320 0.000 0.000 0.251 76 K C -1.165 175.226 176.600 -0.348 0.000 0.936 76 K CA -0.634 55.504 56.287 -0.249 0.000 0.791 76 K CB 2.391 34.821 32.500 -0.116 0.000 1.213 76 K HN 0.338 nan 8.250 nan 0.000 0.428 77 F N 2.161 121.972 119.950 -0.231 0.000 2.426 77 F HA 0.199 4.726 4.527 0.000 0.000 0.309 77 F C -1.591 174.133 175.800 -0.127 0.000 1.246 77 F CA -1.617 56.168 58.000 -0.359 0.000 1.229 77 F CB -0.251 38.306 39.000 -0.738 0.000 1.255 77 F HN 0.319 nan 8.300 nan 0.000 0.558 78 P HA 0.138 nan 4.420 nan 0.000 0.269 78 P C -1.249 176.218 177.300 0.278 0.000 1.209 78 P CA -0.272 62.967 63.100 0.232 0.000 0.776 78 P CB 0.357 32.257 31.700 0.334 0.000 0.876 79 A N 2.549 125.493 122.820 0.207 0.000 2.524 79 A HA 0.431 4.751 4.320 0.000 0.000 0.250 79 A C 1.455 179.175 177.584 0.225 0.000 1.078 79 A CA 0.828 52.982 52.037 0.195 0.000 0.761 79 A CB -1.425 17.655 19.000 0.133 0.000 1.012 79 A HN 0.860 nan 8.150 nan 0.000 0.500 80 G N 1.408 110.353 108.800 0.241 0.000 2.176 80 G HA2 -0.219 3.742 3.960 0.000 0.000 0.232 80 G HA3 -0.219 3.742 3.960 0.000 0.000 0.232 80 G C 0.166 175.235 174.900 0.282 0.000 0.986 80 G CA 0.081 45.317 45.100 0.227 0.000 0.643 80 G HN 1.167 nan 8.290 nan 0.000 0.522 81 F N 1.299 121.363 119.950 0.190 0.000 2.607 81 F HA 0.460 4.988 4.527 0.000 0.000 0.374 81 F C 0.597 176.505 175.800 0.181 0.000 1.104 81 F CA -0.290 57.814 58.000 0.173 0.000 1.296 81 F CB 0.324 39.380 39.000 0.095 0.000 1.085 81 F HN 0.189 nan 8.300 nan 0.000 0.584 82 Y N 7.429 127.411 120.300 -0.530 0.000 2.454 82 Y HA 0.329 4.880 4.550 0.000 0.000 0.345 82 Y C -0.722 175.113 175.900 -0.108 0.000 0.970 82 Y CA -0.290 57.655 58.100 -0.259 0.000 1.204 82 Y CB -0.238 38.040 38.460 -0.303 0.000 1.122 82 Y HN 0.600 nan 8.280 nan 0.000 0.514 83 H N 6.882 125.778 119.070 -0.290 0.000 3.121 83 H HA 0.185 4.741 4.556 0.000 0.000 0.337 83 H C -2.658 172.610 175.328 -0.100 0.000 1.198 83 H CA -1.578 54.412 56.048 -0.097 0.000 1.274 83 H CB 2.747 32.543 29.762 0.057 0.000 1.954 83 H HN 0.326 nan 8.280 nan 0.000 0.531 84 P HA -0.034 nan 4.420 nan 0.000 0.219 84 P C 0.145 177.409 177.300 -0.059 0.000 1.146 84 P CA 1.429 64.465 63.100 -0.108 0.000 0.808 84 P CB 0.259 31.909 31.700 -0.084 0.000 0.779 85 N N -1.752 117.040 118.700 0.154 0.000 2.203 85 N HA 0.113 4.853 4.740 0.000 0.000 0.207 85 N C -0.720 174.791 175.510 0.002 0.000 1.130 85 N CA -0.175 52.896 53.050 0.035 0.000 0.861 85 N CB 0.535 39.074 38.487 0.086 0.000 1.005 85 N HN -0.088 nan 8.380 nan 0.000 0.507 86 V N 1.844 121.822 119.914 0.106 0.000 2.370 86 V HA 0.224 4.344 4.120 0.000 0.000 0.283 86 V C -0.224 175.918 176.094 0.079 0.000 1.023 86 V CA -0.884 61.495 62.300 0.133 0.000 0.857 86 V CB 0.141 32.161 31.823 0.329 0.000 0.985 86 V HN 0.120 nan 8.190 nan 0.000 0.443 87 Y N 6.287 126.645 120.300 0.096 0.000 2.607 87 Y HA 0.097 4.647 4.550 0.000 0.000 0.348 87 Y C -0.986 174.973 175.900 0.099 0.000 1.261 87 Y CA -0.989 57.152 58.100 0.068 0.000 1.480 87 Y CB 0.044 38.526 38.460 0.037 0.000 1.358 87 Y HN 0.477 nan 8.280 nan 0.000 0.630 88 P HA -0.202 nan 4.420 nan 0.000 0.218 88 P C 1.326 178.732 177.300 0.177 0.000 1.146 88 P CA 2.285 65.504 63.100 0.198 0.000 0.813 88 P CB 0.050 31.842 31.700 0.153 0.000 0.778 89 S N -2.245 113.553 115.700 0.163 0.000 2.489 89 S HA 0.158 4.629 4.470 0.000 0.000 0.228 89 S C 1.773 176.455 174.600 0.136 0.000 0.995 89 S CA 1.025 59.290 58.200 0.108 0.000 0.934 89 S CB -0.968 62.252 63.200 0.033 0.000 0.771 89 S HN 0.292 nan 8.310 nan 0.000 0.522 90 G N 0.129 109.050 108.800 0.202 0.000 2.238 90 G HA2 -0.205 3.756 3.960 0.000 0.000 0.217 90 G HA3 -0.205 3.756 3.960 0.000 0.000 0.217 90 G C 0.207 175.211 174.900 0.173 0.000 0.996 90 G CA -0.072 45.156 45.100 0.214 0.000 0.632 90 G HN 0.606 nan 8.290 nan 0.000 0.503 91 T N 2.496 117.144 114.554 0.156 0.000 2.866 91 T HA 0.379 4.729 4.350 0.000 0.000 0.293 91 T C 0.955 175.750 174.700 0.158 0.000 1.005 91 T CA 0.475 62.650 62.100 0.125 0.000 1.162 91 T CB 0.504 69.460 68.868 0.148 0.000 0.968 91 T HN 0.377 nan 8.240 nan 0.000 0.530 92 I N 2.814 123.397 120.570 0.022 0.000 2.441 92 I HA 0.159 4.330 4.170 0.000 0.000 0.287 92 I C 0.405 176.510 176.117 -0.020 0.000 1.049 92 I CA -0.575 60.721 61.300 -0.006 0.000 1.381 92 I CB 0.550 38.474 38.000 -0.127 0.000 1.409 92 I HN 0.572 nan 8.210 nan 0.000 0.523 93 C N 7.854 127.124 119.300 -0.051 0.000 2.256 93 C HA 0.527 4.988 4.460 0.000 0.000 0.333 93 C C 0.223 175.176 174.990 -0.060 0.000 1.183 93 C CA -0.406 58.570 59.018 -0.070 0.000 1.692 93 C CB -1.256 26.379 27.740 -0.174 0.000 2.274 93 C HN 0.571 nan 8.230 nan 0.000 0.509 94 L N 2.599 123.796 121.223 -0.043 0.000 2.436 94 L HA 0.283 4.623 4.340 0.000 0.000 0.268 94 L C 1.260 178.127 176.870 -0.005 0.000 0.974 94 L CA -0.087 54.736 54.840 -0.029 0.000 0.826 94 L CB 2.051 44.091 42.059 -0.032 0.000 1.291 94 L HN 0.643 nan 8.230 nan 0.000 0.406 95 S N 2.634 118.336 115.700 0.004 0.000 2.387 95 S HA -0.179 4.291 4.470 0.000 0.000 0.230 95 S C 1.655 176.291 174.600 0.061 0.000 1.035 95 S CA 2.204 60.417 58.200 0.023 0.000 1.014 95 S CB -0.248 62.962 63.200 0.016 0.000 0.836 95 S HN 0.614 nan 8.310 nan 0.000 0.466 96 I N -1.358 119.256 120.570 0.072 0.000 2.830 96 I HA 0.054 4.225 4.170 0.000 0.000 0.263 96 I C 1.342 177.602 176.117 0.238 0.000 1.230 96 I CA 1.135 62.522 61.300 0.144 0.000 1.480 96 I CB -0.352 37.716 38.000 0.113 0.000 1.095 96 I HN 0.190 nan 8.210 nan 0.000 0.455 97 L N 0.828 122.111 121.223 0.101 0.000 2.607 97 L HA 0.242 4.582 4.340 0.000 0.000 0.228 97 L C 0.454 177.298 176.870 -0.044 0.000 1.123 97 L CA -0.023 54.815 54.840 -0.004 0.000 0.890 97 L CB -0.543 41.465 42.059 -0.086 0.000 1.103 97 L HN 0.240 nan 8.230 nan 0.000 0.468 98 N N 1.106 119.830 118.700 0.041 0.000 2.457 98 N HA 0.011 4.751 4.740 0.000 0.000 0.250 98 N C 0.806 176.370 175.510 0.089 0.000 0.982 98 N CA 0.105 53.171 53.050 0.027 0.000 0.941 98 N CB 1.413 39.916 38.487 0.027 0.000 1.120 98 N HN 0.120 nan 8.380 nan 0.000 0.505 99 E N 2.036 122.256 120.200 0.034 0.000 2.153 99 E HA -0.157 4.193 4.350 0.000 0.000 0.194 99 E C -0.295 176.372 176.600 0.112 0.000 0.988 99 E CA 1.044 57.505 56.400 0.101 0.000 0.811 99 E CB 0.350 30.049 29.700 -0.001 0.000 0.746 99 E HN 0.544 nan 8.360 nan 0.000 0.466 100 D N -0.309 120.128 120.400 0.061 0.000 2.328 100 D HA 0.027 4.667 4.640 0.000 0.000 0.226 100 D C 0.923 177.252 176.300 0.047 0.000 1.066 100 D CA 0.363 54.391 54.000 0.047 0.000 0.861 100 D CB 0.511 41.326 40.800 0.024 0.000 0.912 100 D HN 0.315 nan 8.370 nan 0.000 0.521 101 Q N -0.539 119.301 119.800 0.067 0.000 1.981 101 Q HA 0.096 4.437 4.340 0.000 0.000 0.157 101 Q C 0.226 176.263 176.000 0.062 0.000 0.503 101 Q CA -0.154 55.681 55.803 0.054 0.000 0.695 101 Q CB 0.527 29.291 28.738 0.043 0.000 1.038 101 Q HN -0.110 nan 8.270 nan 0.000 0.388 102 D N -0.442 120.009 120.400 0.085 0.000 2.433 102 D HA 0.039 4.680 4.640 0.000 0.000 0.211 102 D C -0.744 175.615 176.300 0.099 0.000 1.114 102 D CA -0.239 53.801 54.000 0.066 0.000 0.837 102 D CB 0.425 41.254 40.800 0.047 0.000 0.984 102 D HN 0.215 nan 8.370 nan 0.000 0.505 103 W N 2.729 124.019 121.300 -0.017 0.000 2.251 103 W HA 0.217 4.877 4.660 0.000 0.000 0.327 103 W C -0.547 175.961 176.519 -0.019 0.000 1.361 103 W CA 0.176 57.512 57.345 -0.016 0.000 1.234 103 W CB 0.390 29.842 29.460 -0.012 0.000 1.212 103 W HN -0.198 nan 8.180 nan 0.000 0.557 104 R N 6.688 126.608 120.500 -0.967 0.000 2.673 104 R HA 0.201 4.542 4.340 0.000 0.000 0.281 104 R C -1.483 173.983 176.300 -1.390 0.000 0.991 104 R CA -1.634 53.930 56.100 -0.894 0.000 0.896 104 R CB 2.180 32.212 30.300 -0.446 0.000 1.201 104 R HN 0.224 nan 8.270 nan 0.000 0.457 105 P HA -0.202 nan 4.420 nan 0.000 0.220 105 P C 0.801 177.797 177.300 -0.508 0.000 1.144 105 P CA 1.253 63.990 63.100 -0.605 0.000 0.800 105 P CB 0.226 31.769 31.700 -0.261 0.000 0.772 106 A N -0.847 121.714 122.820 -0.432 0.000 2.119 106 A HA -0.024 4.296 4.320 0.000 0.000 0.217 106 A C 1.157 178.599 177.584 -0.235 0.000 1.153 106 A CA 0.159 52.036 52.037 -0.267 0.000 0.692 106 A CB -1.225 17.656 19.000 -0.199 0.000 0.799 106 A HN 0.111 nan 8.150 nan 0.000 0.458 107 I N 2.196 122.546 120.570 -0.367 0.000 2.741 107 I HA 0.003 4.173 4.170 0.000 0.000 0.288 107 I C 1.314 177.423 176.117 -0.012 0.000 1.192 107 I CA 0.767 61.945 61.300 -0.202 0.000 1.426 107 I CB 0.641 38.489 38.000 -0.254 0.000 1.367 107 I HN 0.383 nan 8.210 nan 0.000 0.563 108 T N 3.606 118.183 114.554 0.040 0.000 2.862 108 T HA 0.315 4.666 4.350 0.000 0.000 0.276 108 T C 1.230 176.007 174.700 0.129 0.000 0.974 108 T CA -0.807 61.355 62.100 0.103 0.000 0.966 108 T CB 0.901 69.824 68.868 0.092 0.000 1.072 108 T HN 0.498 nan 8.240 nan 0.000 0.538 109 L N 0.282 121.585 121.223 0.134 0.000 2.083 109 L HA -0.055 4.286 4.340 0.000 0.000 0.209 109 L C 2.872 179.836 176.870 0.157 0.000 1.083 109 L CA 1.694 56.578 54.840 0.073 0.000 0.752 109 L CB -0.515 41.516 42.059 -0.046 0.000 0.899 109 L HN 0.894 nan 8.230 nan 0.000 0.433 110 K N -0.106 120.457 120.400 0.272 0.000 2.020 110 K HA -0.318 4.003 4.320 0.000 0.000 0.212 110 K C 2.066 178.704 176.600 0.063 0.000 1.050 110 K CA 2.155 58.567 56.287 0.207 0.000 0.929 110 K CB -0.230 32.338 32.500 0.115 0.000 0.714 110 K HN 0.324 nan 8.250 nan 0.000 0.443 111 Q N 0.428 120.261 119.800 0.054 0.000 2.112 111 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 111 Q C 2.119 178.139 176.000 0.033 0.000 0.987 111 Q CA 2.106 57.926 55.803 0.028 0.000 0.858 111 Q CB -0.117 28.636 28.738 0.025 0.000 0.905 111 Q HN 0.448 nan 8.270 nan 0.000 0.420 112 I N -0.111 120.487 120.570 0.048 0.000 2.202 112 I HA -0.249 3.922 4.170 0.000 0.000 0.242 112 I C 2.332 178.453 176.117 0.006 0.000 1.091 112 I CA 1.188 62.503 61.300 0.024 0.000 1.368 112 I CB -0.370 37.630 38.000 0.001 0.000 1.058 112 I HN 0.236 nan 8.210 nan 0.000 0.410 113 V N -1.062 118.870 119.914 0.030 0.000 2.515 113 V HA -0.176 3.944 4.120 0.000 0.000 0.250 113 V C 2.228 178.414 176.094 0.153 0.000 1.058 113 V CA 1.310 63.673 62.300 0.104 0.000 1.064 113 V CB -0.888 31.068 31.823 0.221 0.000 0.675 113 V HN 0.341 nan 8.190 nan 0.000 0.461 114 L N 1.268 122.504 121.223 0.021 0.000 2.083 114 L HA 0.029 4.369 4.340 0.000 0.000 0.209 114 L C 2.838 179.748 176.870 0.067 0.000 1.083 114 L CA 1.692 56.552 54.840 0.034 0.000 0.752 114 L CB -1.122 40.913 42.059 -0.039 0.000 0.899 114 L HN 0.502 nan 8.230 nan 0.000 0.433 115 G N -0.606 108.216 108.800 0.038 0.000 2.418 115 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 115 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 115 G C 1.583 176.489 174.900 0.011 0.000 1.158 115 G CA 0.815 45.929 45.100 0.023 0.000 0.771 115 G HN 0.184 nan 8.290 nan 0.000 0.545 116 V N 0.488 120.405 119.914 0.006 0.000 2.343 116 V HA -0.240 3.880 4.120 0.000 0.000 0.247 116 V C 2.759 178.855 176.094 0.004 0.000 1.051 116 V CA 2.235 64.519 62.300 -0.025 0.000 1.036 116 V CB -0.449 31.326 31.823 -0.081 0.000 0.654 116 V HN 0.477 nan 8.190 nan 0.000 0.451 117 Q N -0.216 119.637 119.800 0.088 0.000 2.084 117 Q HA -0.274 4.067 4.340 0.000 0.000 0.202 117 Q C 1.941 177.957 176.000 0.026 0.000 0.978 117 Q CA 2.117 57.981 55.803 0.102 0.000 0.844 117 Q CB -0.130 28.774 28.738 0.277 0.000 0.898 117 Q HN 0.633 nan 8.270 nan 0.000 0.426 118 D N 0.157 120.581 120.400 0.041 0.000 2.182 118 D HA -0.154 4.486 4.640 0.000 0.000 0.201 118 D C 1.602 177.897 176.300 -0.009 0.000 0.986 118 D CA 0.593 54.608 54.000 0.025 0.000 0.847 118 D CB 0.007 40.827 40.800 0.034 0.000 0.942 118 D HN 0.173 nan 8.370 nan 0.000 0.467 119 L N -0.111 121.085 121.223 -0.046 0.000 2.156 119 L HA -0.042 4.298 4.340 0.000 0.000 0.208 119 L C 1.662 178.471 176.870 -0.101 0.000 1.095 119 L CA 0.882 55.686 54.840 -0.060 0.000 0.770 119 L CB -0.332 41.666 42.059 -0.103 0.000 0.914 119 L HN 0.002 nan 8.230 nan 0.000 0.439 120 L N -0.309 120.726 121.223 -0.312 0.000 2.010 120 L HA -0.295 4.045 4.340 0.000 0.000 0.219 120 L C 2.005 178.520 176.870 -0.591 0.000 1.077 120 L CA 2.288 56.684 54.840 -0.742 0.000 0.773 120 L CB -0.991 40.508 42.059 -0.934 0.000 0.892 120 L HN 0.404 nan 8.230 nan 0.000 0.436 121 D N -2.421 117.820 120.400 -0.265 0.000 2.398 121 D HA 0.072 4.712 4.640 0.000 0.000 0.210 121 D C -0.013 176.386 176.300 0.165 0.000 1.094 121 D CA 0.183 54.224 54.000 0.068 0.000 0.839 121 D CB 0.352 41.239 40.800 0.145 0.000 0.963 121 D HN 0.075 nan 8.370 nan 0.000 0.506 122 S N 1.335 117.098 115.700 0.105 0.000 2.128 122 S HA 0.340 4.810 4.470 0.000 0.000 0.157 122 S C -2.580 172.061 174.600 0.069 0.000 1.650 122 S CA -0.957 57.307 58.200 0.107 0.000 1.269 122 S CB 1.250 64.501 63.200 0.085 0.000 1.227 122 S HN 0.093 nan 8.310 nan 0.000 0.405 123 P HA 0.065 nan 4.420 nan 0.000 0.265 123 P C -0.234 177.043 177.300 -0.039 0.000 1.187 123 P CA -0.058 62.973 63.100 -0.115 0.000 0.766 123 P CB 0.343 31.671 31.700 -0.619 0.000 0.820 124 N N 4.145 122.838 118.700 -0.011 0.000 2.439 124 N HA 0.158 4.898 4.740 0.000 0.000 0.249 124 N C -1.575 173.887 175.510 -0.080 0.000 1.003 124 N CA -2.533 50.509 53.050 -0.013 0.000 0.942 124 N CB 0.628 39.098 38.487 -0.028 0.000 1.115 124 N HN 0.168 nan 8.380 nan 0.000 0.505 125 P HA -0.094 nan 4.420 nan 0.000 0.219 125 P C 0.155 177.324 177.300 -0.219 0.000 1.146 125 P CA 1.009 64.103 63.100 -0.009 0.000 0.808 125 P CB 0.400 32.251 31.700 0.251 0.000 0.779 126 N N -0.192 118.430 118.700 -0.129 0.000 2.471 126 N HA 0.036 4.777 4.740 0.000 0.000 0.205 126 N C -0.088 175.310 175.510 -0.186 0.000 1.251 126 N CA 0.527 53.497 53.050 -0.132 0.000 0.843 126 N CB -0.095 38.353 38.487 -0.064 0.000 1.044 126 N HN 0.021 nan 8.380 nan 0.000 0.461 127 S N 0.811 116.333 115.700 -0.297 0.000 2.593 127 S HA 0.166 4.636 4.470 0.000 0.000 0.178 127 S C -2.770 171.538 174.600 -0.487 0.000 1.114 127 S CA -0.688 57.323 58.200 -0.315 0.000 1.199 127 S CB 1.498 64.567 63.200 -0.218 0.000 1.564 127 S HN 0.100 nan 8.310 nan 0.000 0.407 128 P HA 0.388 nan 4.420 nan 0.000 0.279 128 P C 0.181 177.206 177.300 -0.459 0.000 1.318 128 P CA -0.103 62.521 63.100 -0.793 0.000 0.819 128 P CB 1.209 32.227 31.700 -1.136 0.000 0.927 129 A N 3.466 126.041 122.820 -0.409 0.000 2.259 129 A HA 0.095 4.415 4.320 0.000 0.000 0.213 129 A C 0.956 178.418 177.584 -0.202 0.000 1.209 129 A CA 0.385 52.142 52.037 -0.467 0.000 0.910 129 A CB 0.082 18.538 19.000 -0.908 0.000 0.946 129 A HN 0.523 nan 8.150 nan 0.000 0.497 130 Q N 0.263 119.996 119.800 -0.111 0.000 2.394 130 Q HA 0.280 4.620 4.340 0.000 0.000 0.261 130 Q C 0.324 176.357 176.000 0.056 0.000 1.023 130 Q CA -0.253 55.552 55.803 0.004 0.000 0.720 130 Q CB 1.181 29.921 28.738 0.003 0.000 1.241 130 Q HN 0.529 nan 8.270 nan 0.000 0.483 131 E N 3.621 123.869 120.200 0.080 0.000 2.038 131 E HA -0.170 4.180 4.350 0.000 0.000 0.195 131 E C -1.017 175.681 176.600 0.164 0.000 1.000 131 E CA 1.605 58.081 56.400 0.127 0.000 0.803 131 E CB -0.111 29.650 29.700 0.102 0.000 0.750 131 E HN 0.560 nan 8.360 nan 0.000 0.448 132 P HA -0.114 nan 4.420 nan 0.000 0.217 132 P C 0.882 178.295 177.300 0.188 0.000 1.150 132 P CA 1.923 65.120 63.100 0.162 0.000 0.832 132 P CB -0.065 31.739 31.700 0.172 0.000 0.787 133 A N -1.306 121.572 122.820 0.097 0.000 1.968 133 A HA -0.152 4.168 4.320 0.000 0.000 0.217 133 A C 2.172 179.824 177.584 0.114 0.000 1.169 133 A CA 0.837 52.832 52.037 -0.070 0.000 0.638 133 A CB -1.790 16.895 19.000 -0.524 0.000 0.812 133 A HN 0.292 nan 8.150 nan 0.000 0.446 134 W N 0.648 121.912 121.300 -0.060 0.000 2.418 134 W HA -0.096 4.565 4.660 0.000 0.000 0.292 134 W C 2.279 178.825 176.519 0.044 0.000 1.213 134 W CA 1.201 58.520 57.345 -0.044 0.000 1.283 134 W CB -0.187 29.235 29.460 -0.064 0.000 1.119 134 W HN 0.308 nan 8.180 nan 0.000 0.542 135 R N 0.222 120.790 120.500 0.113 0.000 2.082 135 R HA -0.168 4.172 4.340 0.000 0.000 0.234 135 R C 2.413 178.693 176.300 -0.033 0.000 1.136 135 R CA 2.351 58.465 56.100 0.023 0.000 0.935 135 R CB -0.818 29.535 30.300 0.088 0.000 0.842 135 R HN 0.038 nan 8.270 nan 0.000 0.430 136 S N 0.468 116.213 115.700 0.074 0.000 2.382 136 S HA -0.161 4.310 4.470 0.000 0.000 0.228 136 S C 1.511 176.104 174.600 -0.013 0.000 1.027 136 S CA 1.196 59.466 58.200 0.115 0.000 0.991 136 S CB -0.361 63.038 63.200 0.332 0.000 0.823 136 S HN 0.324 nan 8.310 nan 0.000 0.469 137 F N 2.330 122.059 119.950 -0.368 0.000 2.134 137 F HA -0.122 4.405 4.527 0.000 0.000 0.299 137 F C 2.300 177.733 175.800 -0.612 0.000 1.097 137 F CA 1.370 58.879 58.000 -0.818 0.000 1.264 137 F CB -0.283 38.079 39.000 -1.062 0.000 1.001 137 F HN 0.087 nan 8.300 nan 0.000 0.479 138 S N -0.063 115.311 115.700 -0.543 0.000 2.458 138 S HA 0.027 4.498 4.470 0.000 0.000 0.223 138 S C 1.444 175.834 174.600 -0.350 0.000 1.019 138 S CA 0.689 58.563 58.200 -0.543 0.000 0.937 138 S CB -0.052 62.806 63.200 -0.569 0.000 0.788 138 S HN 0.575 nan 8.310 nan 0.000 0.511 139 R N -0.223 120.127 120.500 -0.250 0.000 2.549 139 R HA 0.372 4.712 4.340 0.000 0.000 0.399 139 R C -0.169 176.065 176.300 -0.111 0.000 0.964 139 R CA -0.105 55.901 56.100 -0.156 0.000 1.173 139 R CB -0.051 30.186 30.300 -0.105 0.000 1.535 139 R HN 0.033 nan 8.270 nan 0.000 0.551 140 N N 0.693 119.323 118.700 -0.116 0.000 2.453 140 N HA 0.075 4.815 4.740 0.000 0.000 0.267 140 N C 0.755 176.244 175.510 -0.035 0.000 1.482 140 N CA 0.643 53.660 53.050 -0.056 0.000 0.841 140 N CB 1.203 39.684 38.487 -0.010 0.000 1.408 140 N HN 0.294 nan 8.380 nan 0.000 0.490 141 K N 0.157 120.495 120.400 -0.104 0.000 2.242 141 K HA -0.098 4.222 4.320 0.000 0.000 0.206 141 K C 1.853 178.471 176.600 0.030 0.000 1.045 141 K CA 1.904 58.136 56.287 -0.092 0.000 0.930 141 K CB -0.859 31.518 32.500 -0.205 0.000 0.726 141 K HN 0.379 nan 8.250 nan 0.000 0.462 142 A N 0.483 123.304 122.820 0.002 0.000 1.930 142 A HA -0.045 4.275 4.320 0.000 0.000 0.215 142 A C 2.194 179.785 177.584 0.011 0.000 1.176 142 A CA 1.608 53.648 52.037 0.005 0.000 0.632 142 A CB -0.143 18.847 19.000 -0.016 0.000 0.819 142 A HN 0.749 nan 8.150 nan 0.000 0.445 143 E N -1.583 118.632 120.200 0.024 0.000 2.107 143 E HA -0.211 4.139 4.350 0.000 0.000 0.191 143 E C 1.742 178.369 176.600 0.045 0.000 0.982 143 E CA 1.116 57.525 56.400 0.015 0.000 0.809 143 E CB -0.321 29.392 29.700 0.022 0.000 0.756 143 E HN 0.678 nan 8.360 nan 0.000 0.459 144 Y N 1.954 122.258 120.300 0.008 0.000 2.114 144 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 144 Y C 1.739 177.657 175.900 0.030 0.000 1.143 144 Y CA 2.320 60.476 58.100 0.092 0.000 1.135 144 Y CB -0.243 38.289 38.460 0.120 0.000 0.980 144 Y HN 0.082 nan 8.280 nan 0.000 0.499 145 D N 0.256 120.701 120.400 0.074 0.000 2.149 145 D HA -0.189 4.451 4.640 0.000 0.000 0.198 145 D C 2.340 178.534 176.300 -0.176 0.000 0.990 145 D CA 2.084 56.049 54.000 -0.059 0.000 0.839 145 D CB -0.415 40.402 40.800 0.028 0.000 0.948 145 D HN 0.524 nan 8.370 nan 0.000 0.460 146 K N 1.526 121.840 120.400 -0.143 0.000 2.026 146 K HA -0.121 4.199 4.320 0.000 0.000 0.208 146 K C 2.023 178.466 176.600 -0.261 0.000 1.048 146 K CA 1.184 57.371 56.287 -0.167 0.000 0.929 146 K CB -0.601 31.826 32.500 -0.122 0.000 0.713 146 K HN 0.035 nan 8.250 nan 0.000 0.439 147 K N 0.305 120.489 120.400 -0.360 0.000 2.155 147 K HA 0.006 4.326 4.320 0.000 0.000 0.203 147 K C 2.166 178.420 176.600 -0.577 0.000 1.052 147 K CA 1.152 57.117 56.287 -0.537 0.000 0.948 147 K CB -0.288 31.673 32.500 -0.898 0.000 0.728 147 K HN 0.238 nan 8.250 nan 0.000 0.448 148 V N 1.873 121.422 119.914 -0.608 0.000 2.343 148 V HA -0.223 3.897 4.120 0.000 0.000 0.247 148 V C 2.373 178.120 176.094 -0.579 0.000 1.051 148 V CA 1.397 63.224 62.300 -0.790 0.000 1.036 148 V CB -0.395 30.844 31.823 -0.974 0.000 0.654 148 V HN 0.210 nan 8.190 nan 0.000 0.451 149 L N -0.972 120.023 121.223 -0.381 0.000 2.056 149 L HA -0.172 4.168 4.340 0.000 0.000 0.207 149 L C 2.408 179.163 176.870 -0.191 0.000 1.078 149 L CA 1.419 56.119 54.840 -0.234 0.000 0.749 149 L CB -0.457 41.503 42.059 -0.165 0.000 0.901 149 L HN 0.286 nan 8.230 nan 0.000 0.433 150 L N -0.583 120.506 121.223 -0.223 0.000 2.083 150 L HA -0.272 4.068 4.340 0.000 0.000 0.209 150 L C 2.695 179.461 176.870 -0.174 0.000 1.083 150 L CA 1.368 56.095 54.840 -0.189 0.000 0.752 150 L CB -0.244 41.687 42.059 -0.214 0.000 0.899 150 L HN 0.386 nan 8.230 nan 0.000 0.433 151 Q N -0.694 118.974 119.800 -0.219 0.000 2.123 151 Q HA -0.163 4.177 4.340 0.000 0.000 0.199 151 Q C 2.214 178.287 176.000 0.121 0.000 0.966 151 Q CA 1.343 57.079 55.803 -0.112 0.000 0.845 151 Q CB 0.004 28.596 28.738 -0.243 0.000 0.907 151 Q HN 0.522 nan 8.270 nan 0.000 0.439 152 A N 0.707 123.566 122.820 0.065 0.000 1.972 152 A HA -0.180 4.140 4.320 0.000 0.000 0.219 152 A C 2.210 179.858 177.584 0.107 0.000 1.169 152 A CA 2.011 54.179 52.037 0.218 0.000 0.635 152 A CB -0.910 18.161 19.000 0.118 0.000 0.810 152 A HN 0.431 nan 8.150 nan 0.000 0.446 153 K N -0.369 120.038 120.400 0.011 0.000 2.155 153 K HA -0.038 4.282 4.320 0.000 0.000 0.203 153 K C 1.984 178.556 176.600 -0.046 0.000 1.052 153 K CA 1.456 57.732 56.287 -0.019 0.000 0.948 153 K CB -0.720 31.751 32.500 -0.049 0.000 0.728 153 K HN 0.698 nan 8.250 nan 0.000 0.448 154 Q N -1.505 118.240 119.800 -0.092 0.000 2.167 154 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 154 Q C 0.143 175.954 176.000 -0.315 0.000 0.970 154 Q CA 1.296 56.953 55.803 -0.245 0.000 0.855 154 Q CB 0.079 28.593 28.738 -0.373 0.000 0.911 154 Q HN 0.756 nan 8.270 nan 0.000 0.438 155 Y N 0.064 120.413 120.300 0.082 0.000 2.736 155 Y HA 0.299 4.849 4.550 0.000 0.000 0.293 155 Y C 0.276 176.140 175.900 -0.059 0.000 1.062 155 Y CA -0.634 57.493 58.100 0.045 0.000 1.247 155 Y CB 0.482 39.011 38.460 0.115 0.000 1.200 155 Y HN -0.053 nan 8.280 nan 0.000 0.552 156 S N 0.000 115.742 115.700 0.070 0.000 2.498 156 S HA 0.000 4.470 4.470 0.000 0.000 0.327 156 S CA 0.000 58.217 58.200 0.028 0.000 1.107 156 S CB 0.000 63.210 63.200 0.017 0.000 0.593 156 S HN 0.000 nan 8.310 nan 0.000 0.517