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 1weh_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLLAVFVSSR LSPEDPLYAR WVRYGEVLAE EGFGLACGGY QGGXEALARG DATA SEQUENCE VKAKGGLVVG VTAPAFFPER RGPNPFVDLE LPAATLPQRI GRLLDLGAGY DATA SEQUENCE LALPGGVGTL AELVLAWNLL YLRRGVGRPL AVDPYWLGLL KAHGEIAPED DATA SEQUENCE VGLLRVVADE EDLRRFLRSL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.337 176.300 0.061 0.000 0.893 2 R CA 0.000 56.038 56.100 -0.104 0.000 0.921 2 R CB 0.000 30.183 30.300 -0.195 0.000 0.687 3 L N 1.743 123.070 121.223 0.174 0.000 2.341 3 L HA 0.621 4.962 4.340 0.001 0.000 0.267 3 L C -0.928 176.055 176.870 0.189 0.000 1.009 3 L CA -1.216 53.749 54.840 0.208 0.000 0.819 3 L CB 1.779 43.903 42.059 0.109 0.000 1.323 3 L HN 0.370 nan 8.230 nan 0.000 0.425 4 L N 2.138 123.416 121.223 0.091 0.000 2.287 4 L HA 0.732 5.073 4.340 0.001 0.000 0.287 4 L C -0.092 176.758 176.870 -0.032 0.000 1.022 4 L CA -0.092 54.702 54.840 -0.076 0.000 0.814 4 L CB 1.323 43.261 42.059 -0.201 0.000 1.217 4 L HN 0.674 nan 8.230 nan 0.000 0.420 5 A N 5.450 128.266 122.820 -0.007 0.000 2.289 5 A HA 0.690 5.011 4.320 0.001 0.000 0.298 5 A C -0.818 176.585 177.584 -0.303 0.000 1.208 5 A CA -0.454 51.581 52.037 -0.004 0.000 0.845 5 A CB 0.561 19.706 19.000 0.241 0.000 1.125 5 A HN 0.568 nan 8.150 nan 0.000 0.517 6 V N 2.998 122.735 119.914 -0.296 0.000 2.555 6 V HA 0.476 4.597 4.120 0.001 0.000 0.302 6 V C -0.727 175.197 176.094 -0.284 0.000 1.038 6 V CA -0.320 61.726 62.300 -0.423 0.000 0.887 6 V CB 1.257 32.941 31.823 -0.232 0.000 0.991 6 V HN 0.738 nan 8.190 nan 0.000 0.434 7 F N 3.827 123.740 119.950 -0.062 0.000 2.436 7 F HA 0.838 5.366 4.527 0.002 0.000 0.340 7 F C 0.023 175.786 175.800 -0.062 0.000 1.113 7 F CA -1.054 56.912 58.000 -0.058 0.000 1.022 7 F CB 1.979 40.931 39.000 -0.079 0.000 1.128 7 F HN 0.361 nan 8.300 nan 0.000 0.466 8 V N 1.602 121.594 119.914 0.130 0.000 3.225 8 V HA 0.345 4.466 4.120 0.001 0.000 0.293 8 V C -0.608 175.531 176.094 0.075 0.000 1.405 8 V CA -0.804 61.514 62.300 0.031 0.000 1.038 8 V CB 2.292 34.022 31.823 -0.155 0.000 1.123 8 V HN 0.802 nan 8.190 nan 0.000 0.447 9 S N 2.058 117.801 115.700 0.071 0.000 2.642 9 S HA 0.016 4.487 4.470 0.001 0.000 0.308 9 S C 1.363 176.016 174.600 0.087 0.000 1.255 9 S CA 0.704 58.956 58.200 0.086 0.000 1.057 9 S CB 0.667 63.914 63.200 0.079 0.000 0.785 9 S HN 1.762 nan 8.310 nan 0.000 0.500 10 S N 4.379 120.124 115.700 0.076 0.000 2.503 10 S HA 0.056 4.527 4.470 0.001 0.000 0.217 10 S C 1.480 176.115 174.600 0.057 0.000 0.999 10 S CA 0.101 58.334 58.200 0.056 0.000 0.914 10 S CB -0.131 63.072 63.200 0.004 0.000 0.782 10 S HN 0.915 nan 8.310 nan 0.000 0.520 11 R N 0.254 120.793 120.500 0.066 0.000 2.334 11 R HA 0.374 4.715 4.340 0.001 0.000 0.212 11 R C 0.273 176.618 176.300 0.076 0.000 0.897 11 R CA -0.549 55.587 56.100 0.060 0.000 1.056 11 R CB -0.622 29.707 30.300 0.050 0.000 1.046 11 R HN 0.318 nan 8.270 nan 0.000 0.513 12 L N 2.934 124.222 121.223 0.108 0.000 2.667 12 L HA -0.053 4.287 4.340 0.001 0.000 0.278 12 L C -0.003 176.957 176.870 0.150 0.000 1.217 12 L CA 0.703 55.626 54.840 0.138 0.000 0.935 12 L CB 0.856 43.040 42.059 0.209 0.000 1.193 12 L HN 0.257 nan 8.230 nan 0.000 0.493 13 S N 5.842 121.577 115.700 0.058 0.000 2.562 13 S HA 0.457 4.927 4.470 0.001 0.000 0.275 13 S C -1.578 172.910 174.600 -0.187 0.000 1.281 13 S CA -1.177 56.997 58.200 -0.044 0.000 1.045 13 S CB 1.182 64.347 63.200 -0.058 0.000 0.962 13 S HN 0.626 nan 8.310 nan 0.000 0.503 14 P HA -0.036 nan 4.420 nan 0.000 0.221 14 P C 0.472 177.499 177.300 -0.455 0.000 1.145 14 P CA 0.961 63.442 63.100 -1.031 0.000 0.795 14 P CB 0.133 31.331 31.700 -0.836 0.000 0.775 15 E N -1.259 118.791 120.200 -0.251 0.000 2.481 15 E HA -0.021 4.330 4.350 0.001 0.000 0.195 15 E C 0.555 177.088 176.600 -0.112 0.000 1.047 15 E CA 0.222 56.531 56.400 -0.151 0.000 0.867 15 E CB -0.651 28.981 29.700 -0.112 0.000 0.858 15 E HN 0.240 nan 8.360 nan 0.000 0.513 16 D N -0.014 120.325 120.400 -0.102 0.000 2.350 16 D HA 0.015 4.656 4.640 0.001 0.000 0.249 16 D C -1.716 174.515 176.300 -0.114 0.000 1.119 16 D CA -1.989 51.958 54.000 -0.087 0.000 0.886 16 D CB 1.470 42.234 40.800 -0.060 0.000 1.195 16 D HN -0.147 nan 8.370 nan 0.000 0.437 17 P HA -0.077 nan 4.420 nan 0.000 0.218 17 P C 1.554 178.658 177.300 -0.327 0.000 1.148 17 P CA 0.843 63.831 63.100 -0.186 0.000 0.822 17 P CB 0.235 31.836 31.700 -0.165 0.000 0.784 18 L N -2.838 118.124 121.223 -0.435 0.000 2.131 18 L HA -0.190 4.151 4.340 0.001 0.000 0.210 18 L C 2.445 178.692 176.870 -1.037 0.000 1.092 18 L CA 1.302 55.590 54.840 -0.921 0.000 0.759 18 L CB -0.924 40.639 42.059 -0.827 0.000 0.903 18 L HN -0.011 nan 8.230 nan 0.000 0.435 19 Y N 0.944 120.904 120.300 -0.567 0.000 2.128 19 Y HA -0.351 4.198 4.550 -0.002 0.000 0.284 19 Y C 2.578 178.298 175.900 -0.301 0.000 1.154 19 Y CA 1.736 59.632 58.100 -0.340 0.000 1.149 19 Y CB -0.126 38.232 38.460 -0.169 0.000 0.976 19 Y HN 0.124 nan 8.280 nan 0.000 0.505 20 A N 0.291 123.078 122.820 -0.055 0.000 1.972 20 A HA -0.178 4.142 4.320 0.001 0.000 0.219 20 A C 2.240 179.710 177.584 -0.190 0.000 1.169 20 A CA 1.658 53.655 52.037 -0.068 0.000 0.635 20 A CB -0.565 18.399 19.000 -0.059 0.000 0.810 20 A HN 0.533 nan 8.150 nan 0.000 0.446 21 R N -1.449 118.805 120.500 -0.411 0.000 2.092 21 R HA -0.151 4.190 4.340 0.001 0.000 0.231 21 R C 2.006 178.144 176.300 -0.270 0.000 1.119 21 R CA 1.573 57.404 56.100 -0.449 0.000 0.970 21 R CB -0.313 29.487 30.300 -0.833 0.000 0.864 21 R HN 0.836 nan 8.270 nan 0.000 0.440 22 W N -0.221 120.841 121.300 -0.398 0.000 2.467 22 W HA -0.070 4.592 4.660 0.004 0.000 0.275 22 W C 1.934 178.308 176.519 -0.242 0.000 1.239 22 W CA -0.368 56.734 57.345 -0.404 0.000 1.266 22 W CB -0.056 29.170 29.460 -0.389 0.000 1.112 22 W HN -0.125 nan 8.180 nan 0.000 0.576 23 V N 0.994 120.880 119.914 -0.047 0.000 2.295 23 V HA -0.318 3.802 4.120 0.001 0.000 0.246 23 V C 2.441 178.554 176.094 0.031 0.000 1.049 23 V CA 2.090 64.351 62.300 -0.065 0.000 1.024 23 V CB -0.767 31.010 31.823 -0.078 0.000 0.648 23 V HN 0.049 nan 8.190 nan 0.000 0.447 24 R N -0.486 120.054 120.500 0.066 0.000 2.096 24 R HA -0.179 4.162 4.340 0.001 0.000 0.235 24 R C 2.109 178.558 176.300 0.249 0.000 1.127 24 R CA 1.812 57.990 56.100 0.130 0.000 0.968 24 R CB -0.885 29.492 30.300 0.129 0.000 0.861 24 R HN 0.492 nan 8.270 nan 0.000 0.440 25 Y N -0.261 120.089 120.300 0.083 0.000 2.224 25 Y HA 0.034 4.579 4.550 -0.008 0.000 0.289 25 Y C 2.336 178.241 175.900 0.007 0.000 1.146 25 Y CA 1.270 59.404 58.100 0.058 0.000 1.182 25 Y CB -1.032 37.474 38.460 0.077 0.000 0.983 25 Y HN 0.281 nan 8.280 nan 0.000 0.524 26 G N -0.466 108.432 108.800 0.164 0.000 2.418 26 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 26 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 26 G C 1.567 176.498 174.900 0.053 0.000 1.158 26 G CA 0.871 46.010 45.100 0.065 0.000 0.771 26 G HN 0.414 nan 8.290 nan 0.000 0.545 27 E N -0.027 120.207 120.200 0.056 0.000 2.077 27 E HA -0.098 4.252 4.350 0.001 0.000 0.193 27 E C 2.732 179.360 176.600 0.046 0.000 0.989 27 E CA 1.036 57.463 56.400 0.045 0.000 0.800 27 E CB -0.183 29.544 29.700 0.044 0.000 0.746 27 E HN 0.293 nan 8.360 nan 0.000 0.452 28 V N 1.930 121.874 119.914 0.050 0.000 2.343 28 V HA -0.259 3.862 4.120 0.001 0.000 0.247 28 V C 2.466 178.569 176.094 0.015 0.000 1.051 28 V CA 1.890 64.202 62.300 0.021 0.000 1.036 28 V CB -0.616 31.199 31.823 -0.014 0.000 0.654 28 V HN 0.299 nan 8.190 nan 0.000 0.451 29 L N 0.577 121.805 121.223 0.009 0.000 2.131 29 L HA 0.056 4.397 4.340 0.001 0.000 0.210 29 L C 2.368 179.305 176.870 0.111 0.000 1.092 29 L CA 2.316 57.169 54.840 0.022 0.000 0.759 29 L CB -1.325 40.722 42.059 -0.020 0.000 0.903 29 L HN 0.093 nan 8.230 nan 0.000 0.435 30 A N 0.039 122.908 122.820 0.081 0.000 1.898 30 A HA -0.156 4.165 4.320 0.001 0.000 0.216 30 A C 2.228 179.853 177.584 0.069 0.000 1.181 30 A CA 1.647 53.731 52.037 0.079 0.000 0.620 30 A CB -0.648 18.384 19.000 0.054 0.000 0.819 30 A HN 0.626 nan 8.150 nan 0.000 0.442 31 E N -0.211 120.023 120.200 0.057 0.000 2.153 31 E HA -0.147 4.203 4.350 0.001 0.000 0.194 31 E C 1.276 177.910 176.600 0.057 0.000 0.988 31 E CA 0.952 57.379 56.400 0.045 0.000 0.811 31 E CB -0.061 29.660 29.700 0.034 0.000 0.746 31 E HN 0.486 nan 8.360 nan 0.000 0.466 32 E N -0.440 119.819 120.200 0.097 0.000 2.511 32 E HA -0.013 4.338 4.350 0.001 0.000 0.196 32 E C 1.039 177.749 176.600 0.183 0.000 1.066 32 E CA 0.599 57.089 56.400 0.149 0.000 0.871 32 E CB 0.586 30.393 29.700 0.179 0.000 0.863 32 E HN 0.412 nan 8.360 nan 0.000 0.520 33 G N 0.692 109.550 108.800 0.097 0.000 2.141 33 G HA2 -0.262 3.699 3.960 0.001 0.000 0.231 33 G HA3 -0.262 3.699 3.960 0.001 0.000 0.231 33 G C -0.023 174.770 174.900 -0.179 0.000 0.984 33 G CA -0.091 44.973 45.100 -0.059 0.000 0.660 33 G HN 0.174 nan 8.290 nan 0.000 0.525 34 F N 0.421 120.349 119.950 -0.037 0.000 2.483 34 F HA 0.730 5.258 4.527 0.002 0.000 0.329 34 F C 1.099 176.884 175.800 -0.024 0.000 1.064 34 F CA 0.058 58.035 58.000 -0.039 0.000 0.986 34 F CB 1.632 40.600 39.000 -0.053 0.000 1.218 34 F HN 0.188 nan 8.300 nan 0.000 0.484 35 G N 0.343 109.251 108.800 0.180 0.000 2.601 35 G HA2 0.599 4.560 3.960 0.001 0.000 0.317 35 G HA3 0.599 4.560 3.960 0.001 0.000 0.317 35 G C -2.083 172.884 174.900 0.112 0.000 1.246 35 G CA -0.636 44.528 45.100 0.106 0.000 1.012 35 G HN 0.571 nan 8.290 nan 0.000 0.494 36 L N -0.113 121.152 121.223 0.070 0.000 2.346 36 L HA 0.846 5.186 4.340 0.001 0.000 0.276 36 L C -0.063 176.834 176.870 0.044 0.000 1.006 36 L CA -0.782 54.086 54.840 0.046 0.000 0.817 36 L CB 1.815 43.891 42.059 0.028 0.000 1.272 36 L HN 0.734 nan 8.230 nan 0.000 0.421 37 A N 4.430 127.274 122.820 0.041 0.000 2.304 37 A HA 0.817 5.137 4.320 0.001 0.000 0.314 37 A C -0.415 177.196 177.584 0.046 0.000 1.187 37 A CA -0.021 52.048 52.037 0.053 0.000 0.810 37 A CB 0.478 19.529 19.000 0.085 0.000 1.183 37 A HN 1.224 nan 8.150 nan 0.000 0.487 38 C N -0.527 118.797 119.300 0.040 0.000 3.316 38 C HA 0.845 5.306 4.460 0.001 0.000 0.360 38 C C 1.375 176.378 174.990 0.022 0.000 1.560 38 C CA 0.110 59.155 59.018 0.044 0.000 1.229 38 C CB 1.170 28.918 27.740 0.014 0.000 1.823 38 C HN 1.223 nan 8.230 nan 0.000 0.440 39 G N -0.415 108.399 108.800 0.024 0.000 2.679 39 G HA2 0.391 4.352 3.960 0.001 0.000 0.212 39 G HA3 0.391 4.352 3.960 0.001 0.000 0.212 39 G C 1.475 176.240 174.900 -0.225 0.000 1.137 39 G CA 0.951 46.035 45.100 -0.028 0.000 0.787 39 G HN 2.561 nan 8.290 nan 0.000 0.534 40 G N -1.583 107.109 108.800 -0.181 0.000 2.168 40 G HA2 -0.342 3.618 3.960 0.001 0.000 0.263 40 G HA3 -0.342 3.618 3.960 0.001 0.000 0.263 40 G C 0.425 175.123 174.900 -0.335 0.000 0.977 40 G CA 0.938 45.872 45.100 -0.277 0.000 0.659 40 G HN 0.545 nan 8.290 nan 0.000 0.533 41 Y N -0.914 119.384 120.300 -0.004 0.000 3.136 41 Y HA 0.653 5.203 4.550 0.000 0.000 0.366 41 Y C 1.464 177.378 175.900 0.024 0.000 1.255 41 Y CA -0.682 57.406 58.100 -0.020 0.000 1.071 41 Y CB 0.090 38.475 38.460 -0.125 0.000 1.301 41 Y HN 0.144 nan 8.280 nan 0.000 0.848 42 Q N -0.353 119.581 119.800 0.225 0.000 2.394 42 Q HA 0.441 4.782 4.340 0.001 0.000 0.166 42 Q C 0.649 176.743 176.000 0.157 0.000 1.037 42 Q CA 0.489 56.395 55.803 0.172 0.000 1.023 42 Q CB -0.112 28.706 28.738 0.132 0.000 2.067 42 Q HN 0.790 nan 8.270 nan 0.000 0.502 43 G N -0.713 108.203 108.800 0.195 0.000 2.596 43 G HA2 -0.257 3.704 3.960 0.001 0.000 0.295 43 G HA3 -0.257 3.704 3.960 0.001 0.000 0.295 43 G C 0.434 175.435 174.900 0.167 0.000 1.240 43 G CA -0.228 45.000 45.100 0.215 0.000 0.985 43 G HN 0.881 nan 8.290 nan 0.000 0.555 47 A N 1.669 124.286 122.820 -0.339 0.000 1.883 47 A HA -0.088 4.232 4.320 0.001 0.000 0.217 47 A C 2.040 179.432 177.584 -0.321 0.000 1.186 47 A CA 1.546 53.183 52.037 -0.667 0.000 0.624 47 A CB -0.700 17.563 19.000 -1.229 0.000 0.822 47 A HN 0.283 nan 8.150 nan 0.000 0.444 48 L N -0.781 120.331 121.223 -0.186 0.000 2.017 48 L HA -0.196 4.145 4.340 0.001 0.000 0.208 48 L C 3.114 179.929 176.870 -0.091 0.000 1.073 48 L CA 1.144 55.929 54.840 -0.092 0.000 0.745 48 L CB -0.550 41.468 42.059 -0.069 0.000 0.894 48 L HN 0.434 nan 8.230 nan 0.000 0.432 49 A N 0.264 123.028 122.820 -0.092 0.000 1.902 49 A HA -0.216 4.105 4.320 0.001 0.000 0.217 49 A C 2.370 179.851 177.584 -0.172 0.000 1.181 49 A CA 1.608 53.619 52.037 -0.044 0.000 0.623 49 A CB -0.495 18.546 19.000 0.068 0.000 0.818 49 A HN 0.361 nan 8.150 nan 0.000 0.443 50 R N -0.810 119.394 120.500 -0.493 0.000 2.091 50 R HA -0.107 4.234 4.340 0.001 0.000 0.238 50 R C 2.388 178.518 176.300 -0.284 0.000 1.136 50 R CA 1.231 56.865 56.100 -0.776 0.000 0.959 50 R CB -0.750 29.068 30.300 -0.805 0.000 0.856 50 R HN 0.510 nan 8.270 nan 0.000 0.437 51 G N 0.778 109.474 108.800 -0.174 0.000 2.421 51 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 51 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 51 G C 1.521 176.410 174.900 -0.018 0.000 1.171 51 G CA 0.723 45.784 45.100 -0.064 0.000 0.775 51 G HN 0.123 nan 8.290 nan 0.000 0.543 52 V N 1.011 120.919 119.914 -0.010 0.000 2.287 52 V HA -0.147 3.974 4.120 0.001 0.000 0.248 52 V C 2.852 178.972 176.094 0.044 0.000 1.053 52 V CA 1.940 64.256 62.300 0.026 0.000 1.027 52 V CB -0.305 31.539 31.823 0.035 0.000 0.646 52 V HN 0.193 nan 8.190 nan 0.000 0.447 53 K N 0.495 120.931 120.400 0.060 0.000 2.148 53 K HA 0.012 4.333 4.320 0.001 0.000 0.204 53 K C 2.224 178.877 176.600 0.088 0.000 1.050 53 K CA 1.411 57.765 56.287 0.111 0.000 0.942 53 K CB -0.872 31.774 32.500 0.244 0.000 0.724 53 K HN 0.483 nan 8.250 nan 0.000 0.446 54 A N 1.463 124.315 122.820 0.054 0.000 2.019 54 A HA -0.117 4.204 4.320 0.001 0.000 0.219 54 A C 1.590 179.199 177.584 0.042 0.000 1.164 54 A CA 1.346 53.411 52.037 0.047 0.000 0.644 54 A CB -0.054 18.959 19.000 0.021 0.000 0.805 54 A HN 0.056 nan 8.150 nan 0.000 0.449 55 K N -1.215 119.208 120.400 0.039 0.000 2.437 55 K HA 0.243 4.563 4.320 0.001 0.000 0.205 55 K C 0.939 177.561 176.600 0.036 0.000 1.026 55 K CA 0.540 56.849 56.287 0.035 0.000 1.153 55 K CB -0.047 32.474 32.500 0.034 0.000 0.863 55 K HN 0.685 nan 8.250 nan 0.000 0.502 56 G N 1.065 109.891 108.800 0.043 0.000 2.148 56 G HA2 -0.261 3.699 3.960 0.001 0.000 0.254 56 G HA3 -0.261 3.699 3.960 0.001 0.000 0.254 56 G C 0.540 175.462 174.900 0.037 0.000 0.981 56 G CA 0.252 45.375 45.100 0.039 0.000 0.670 56 G HN 0.517 nan 8.290 nan 0.000 0.528 57 G N -1.100 107.726 108.800 0.044 0.000 2.588 57 G HA2 0.659 4.619 3.960 0.001 0.000 0.281 57 G HA3 0.659 4.619 3.960 0.001 0.000 0.281 57 G C -0.166 174.762 174.900 0.047 0.000 1.236 57 G CA -0.152 44.974 45.100 0.043 0.000 0.969 57 G HN 1.042 nan 8.290 nan 0.000 0.504 58 L N -0.222 121.027 121.223 0.044 0.000 2.322 58 L HA 0.696 5.037 4.340 0.001 0.000 0.279 58 L C -0.532 176.368 176.870 0.051 0.000 1.036 58 L CA -0.503 54.363 54.840 0.043 0.000 0.807 58 L CB 2.138 44.215 42.059 0.030 0.000 1.226 58 L HN 0.231 nan 8.230 nan 0.000 0.433 59 V N 5.414 125.360 119.914 0.053 0.000 2.483 59 V HA 0.496 4.617 4.120 0.001 0.000 0.297 59 V C -0.614 175.505 176.094 0.041 0.000 1.027 59 V CA -0.671 61.661 62.300 0.053 0.000 0.855 59 V CB 1.875 33.743 31.823 0.075 0.000 0.995 59 V HN 0.536 nan 8.190 nan 0.000 0.424 60 V N 3.581 123.516 119.914 0.034 0.000 2.398 60 V HA 0.770 4.890 4.120 0.001 0.000 0.286 60 V C 0.653 176.753 176.094 0.011 0.000 1.026 60 V CA -0.281 62.033 62.300 0.024 0.000 0.868 60 V CB 1.849 33.691 31.823 0.032 0.000 0.982 60 V HN 0.959 nan 8.190 nan 0.000 0.443 61 G N 3.333 112.126 108.800 -0.012 0.000 2.502 61 G HA2 0.536 4.496 3.960 0.001 0.000 0.311 61 G HA3 0.536 4.496 3.960 0.001 0.000 0.311 61 G C -0.823 174.037 174.900 -0.066 0.000 1.270 61 G CA -0.380 44.686 45.100 -0.056 0.000 0.948 61 G HN 0.541 nan 8.290 nan 0.000 0.487 62 V N 3.732 123.616 119.914 -0.051 0.000 2.284 62 V HA 0.257 4.377 4.120 0.001 0.000 0.260 62 V C 1.040 177.097 176.094 -0.062 0.000 1.084 62 V CA -0.508 61.776 62.300 -0.025 0.000 0.894 62 V CB -0.279 31.554 31.823 0.018 0.000 1.119 62 V HN 0.908 nan 8.190 nan 0.000 0.484 63 T N 1.503 116.002 114.554 -0.092 0.000 2.770 63 T HA 0.702 5.052 4.350 0.001 0.000 0.281 63 T C 0.263 175.071 174.700 0.179 0.000 0.981 63 T CA -0.139 61.901 62.100 -0.102 0.000 0.955 63 T CB 1.817 70.593 68.868 -0.153 0.000 1.060 63 T HN 0.862 nan 8.240 nan 0.000 0.531 64 A N 1.388 124.475 122.820 0.445 0.000 3.409 64 A HA 0.500 4.821 4.320 0.001 0.000 0.282 64 A C -1.534 176.424 177.584 0.623 0.000 1.064 64 A CA -1.110 51.231 52.037 0.507 0.000 0.889 64 A CB 0.435 19.722 19.000 0.478 0.000 1.251 64 A HN 0.621 nan 8.150 nan 0.000 0.538 65 P HA -0.290 nan 4.420 nan 0.000 0.216 65 P C 1.597 179.022 177.300 0.208 0.000 1.154 65 P CA 2.247 65.551 63.100 0.340 0.000 0.865 65 P CB 0.177 32.011 31.700 0.223 0.000 0.789 66 A N -0.937 121.955 122.820 0.121 0.000 1.978 66 A HA -0.153 4.167 4.320 0.001 0.000 0.220 66 A C 1.929 179.321 177.584 -0.321 0.000 1.170 66 A CA 1.430 53.386 52.037 -0.134 0.000 0.636 66 A CB -1.632 17.203 19.000 -0.274 0.000 0.810 66 A HN 0.152 nan 8.150 nan 0.000 0.448 67 F N -2.342 117.517 119.950 -0.151 0.000 2.664 67 F HA 0.226 4.754 4.527 0.002 0.000 0.296 67 F C 0.222 175.532 175.800 -0.817 0.000 1.125 67 F CA 0.312 58.009 58.000 -0.505 0.000 1.444 67 F CB 0.116 38.705 39.000 -0.684 0.000 1.114 67 F HN 0.133 nan 8.300 nan 0.000 0.576 68 F N -0.613 119.414 119.950 0.129 0.000 2.564 68 F HA 0.369 4.897 4.527 0.002 0.000 0.329 68 F C -2.031 173.766 175.800 -0.005 0.000 1.458 68 F CA -2.060 55.939 58.000 -0.001 0.000 1.117 68 F CB 0.172 39.064 39.000 -0.179 0.000 1.383 68 F HN -0.209 nan 8.300 nan 0.000 0.571 69 P HA -0.218 nan 4.420 nan 0.000 0.218 69 P C 1.213 178.560 177.300 0.078 0.000 1.146 69 P CA 1.512 64.656 63.100 0.073 0.000 0.813 69 P CB 0.128 31.840 31.700 0.019 0.000 0.778 70 E N -0.508 119.741 120.200 0.080 0.000 2.338 70 E HA -0.121 4.230 4.350 0.001 0.000 0.197 70 E C 0.563 177.196 176.600 0.055 0.000 1.007 70 E CA 0.752 57.190 56.400 0.063 0.000 0.849 70 E CB -0.679 29.058 29.700 0.062 0.000 0.774 70 E HN 0.196 nan 8.360 nan 0.000 0.506 71 R N 1.330 121.866 120.500 0.059 0.000 2.230 71 R HA 0.300 4.641 4.340 0.001 0.000 0.337 71 R C 0.220 176.589 176.300 0.114 0.000 1.063 71 R CA -0.544 55.565 56.100 0.015 0.000 0.935 71 R CB 0.616 30.764 30.300 -0.253 0.000 1.121 71 R HN -0.037 nan 8.270 nan 0.000 0.486 72 R N 1.065 121.625 120.500 0.100 0.000 2.204 72 R HA -0.135 4.205 4.340 0.001 0.000 0.253 72 R C 1.125 177.505 176.300 0.133 0.000 1.172 72 R CA 1.340 57.501 56.100 0.102 0.000 0.994 72 R CB -0.154 30.190 30.300 0.074 0.000 0.874 72 R HN 0.872 nan 8.270 nan 0.000 0.462 73 G N -2.417 106.500 108.800 0.194 0.000 2.327 73 G HA2 0.203 4.164 3.960 0.001 0.000 0.291 73 G HA3 0.203 4.164 3.960 0.001 0.000 0.291 73 G C -2.899 172.124 174.900 0.206 0.000 1.290 73 G CA -0.887 44.328 45.100 0.193 0.000 0.857 73 G HN -0.087 nan 8.290 nan 0.000 0.520 74 P HA 0.222 nan 4.420 nan 0.000 0.272 74 P C -0.087 177.247 177.300 0.057 0.000 1.240 74 P CA -0.264 62.823 63.100 -0.022 0.000 0.791 74 P CB 0.449 32.104 31.700 -0.075 0.000 0.978 75 N N 1.064 119.812 118.700 0.079 0.000 2.371 75 N HA 0.051 4.791 4.740 0.001 0.000 0.243 75 N C -1.928 173.611 175.510 0.049 0.000 1.287 75 N CA -1.131 51.995 53.050 0.126 0.000 0.911 75 N CB -1.124 37.500 38.487 0.228 0.000 1.142 75 N HN 0.197 nan 8.380 nan 0.000 0.451 76 P HA -0.074 nan 4.420 nan 0.000 0.223 76 P C -0.081 176.953 177.300 -0.443 0.000 1.144 76 P CA 1.148 64.056 63.100 -0.320 0.000 0.783 76 P CB -0.068 31.312 31.700 -0.533 0.000 0.771 77 F N -2.238 117.730 119.950 0.029 0.000 2.765 77 F HA 0.090 4.620 4.527 0.005 0.000 0.302 77 F C 0.925 176.733 175.800 0.014 0.000 1.111 77 F CA -0.180 57.835 58.000 0.024 0.000 1.359 77 F CB -0.391 38.628 39.000 0.031 0.000 1.097 77 F HN -0.357 nan 8.300 nan 0.000 0.577 78 V N 1.720 121.700 119.914 0.111 0.000 2.461 78 V HA 0.029 4.150 4.120 0.001 0.000 0.275 78 V C 0.664 176.777 176.094 0.033 0.000 1.047 78 V CA -0.205 62.133 62.300 0.063 0.000 0.955 78 V CB 1.110 32.946 31.823 0.021 0.000 0.988 78 V HN 0.204 nan 8.190 nan 0.000 0.471 79 D N 3.580 124.002 120.400 0.036 0.000 2.197 79 D HA 0.130 4.770 4.640 0.001 0.000 0.212 79 D C 0.298 176.607 176.300 0.014 0.000 0.963 79 D CA 1.103 55.118 54.000 0.024 0.000 0.864 79 D CB 0.548 41.366 40.800 0.030 0.000 1.009 79 D HN 0.318 nan 8.370 nan 0.000 0.479 80 L N 1.162 122.394 121.223 0.015 0.000 2.356 80 L HA 0.342 4.682 4.340 0.001 0.000 0.277 80 L C -0.128 176.744 176.870 0.004 0.000 0.996 80 L CA -0.581 54.266 54.840 0.011 0.000 0.822 80 L CB 2.843 44.910 42.059 0.015 0.000 1.256 80 L HN -0.177 nan 8.230 nan 0.000 0.413 81 E N 3.299 123.500 120.200 0.002 0.000 2.191 81 E HA 0.429 4.780 4.350 0.001 0.000 0.278 81 E C -1.443 175.160 176.600 0.005 0.000 0.972 81 E CA -0.810 55.585 56.400 -0.007 0.000 0.804 81 E CB 1.878 31.574 29.700 -0.007 0.000 1.110 81 E HN 0.389 nan 8.360 nan 0.000 0.394 82 L N 7.387 128.612 121.223 0.003 0.000 2.433 82 L HA 0.420 4.760 4.340 0.001 0.000 0.256 82 L C -2.598 174.288 176.870 0.027 0.000 1.063 82 L CA -2.232 52.619 54.840 0.019 0.000 0.922 82 L CB 1.318 43.391 42.059 0.022 0.000 1.238 82 L HN 0.370 nan 8.230 nan 0.000 0.466 83 P HA 0.279 nan 4.420 nan 0.000 0.271 83 P C -0.904 176.446 177.300 0.083 0.000 1.220 83 P CA -0.092 63.050 63.100 0.070 0.000 0.768 83 P CB 1.381 33.129 31.700 0.079 0.000 0.848 84 A N 3.067 125.954 122.820 0.112 0.000 2.340 84 A HA 0.623 4.944 4.320 0.001 0.000 0.331 84 A C 1.064 178.755 177.584 0.180 0.000 1.140 84 A CA -0.349 51.757 52.037 0.115 0.000 0.801 84 A CB 1.251 20.304 19.000 0.088 0.000 1.234 84 A HN 0.480 nan 8.150 nan 0.000 0.469 85 A N 0.917 123.837 122.820 0.166 0.000 2.147 85 A HA 0.439 4.760 4.320 0.001 0.000 0.211 85 A C 1.138 178.937 177.584 0.359 0.000 1.160 85 A CA 1.571 53.735 52.037 0.211 0.000 0.781 85 A CB -0.261 18.808 19.000 0.115 0.000 0.842 85 A HN 1.542 nan 8.150 nan 0.000 0.475 86 T N -4.769 109.947 114.554 0.270 0.000 2.883 86 T HA 0.566 4.917 4.350 0.001 0.000 0.296 86 T C 0.763 175.452 174.700 -0.018 0.000 1.117 86 T CA -0.609 61.638 62.100 0.245 0.000 1.006 86 T CB 0.779 69.736 68.868 0.148 0.000 1.191 86 T HN -0.056 nan 8.240 nan 0.000 0.508 87 L N 0.374 121.484 121.223 -0.189 0.000 2.056 87 L HA 0.083 4.423 4.340 0.001 0.000 0.207 87 L C -0.673 176.125 176.870 -0.120 0.000 1.078 87 L CA 1.054 55.747 54.840 -0.245 0.000 0.749 87 L CB -1.627 40.260 42.059 -0.286 0.000 0.901 87 L HN 0.508 nan 8.230 nan 0.000 0.433 88 P HA -0.209 nan 4.420 nan 0.000 0.216 88 P C 1.587 178.864 177.300 -0.039 0.000 1.150 88 P CA 1.256 64.322 63.100 -0.056 0.000 0.837 88 P CB 0.023 31.704 31.700 -0.031 0.000 0.786 89 Q N -0.384 119.409 119.800 -0.012 0.000 2.119 89 Q HA -0.199 4.141 4.340 0.001 0.000 0.201 89 Q C 2.438 178.439 176.000 0.001 0.000 0.972 89 Q CA 1.224 57.031 55.803 0.007 0.000 0.847 89 Q CB -0.206 28.553 28.738 0.035 0.000 0.903 89 Q HN 0.031 nan 8.270 nan 0.000 0.433 90 R N 0.217 120.711 120.500 -0.011 0.000 2.073 90 R HA -0.136 4.205 4.340 0.001 0.000 0.234 90 R C 2.225 178.506 176.300 -0.031 0.000 1.134 90 R CA 1.620 57.715 56.100 -0.009 0.000 0.952 90 R CB -0.287 30.000 30.300 -0.022 0.000 0.850 90 R HN 0.351 nan 8.270 nan 0.000 0.433 91 I N -0.044 120.480 120.570 -0.077 0.000 2.179 91 I HA -0.172 3.999 4.170 0.001 0.000 0.242 91 I C 2.517 178.585 176.117 -0.081 0.000 1.088 91 I CA 1.419 62.643 61.300 -0.126 0.000 1.357 91 I CB -0.757 37.130 38.000 -0.189 0.000 1.051 91 I HN 0.397 nan 8.210 nan 0.000 0.409 92 G N 0.850 109.619 108.800 -0.052 0.000 2.469 92 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 92 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 92 G C 1.829 176.736 174.900 0.012 0.000 1.136 92 G CA 0.621 45.709 45.100 -0.020 0.000 0.759 92 G HN 0.323 nan 8.290 nan 0.000 0.562 93 R N -0.408 120.104 120.500 0.020 0.000 2.075 93 R HA 0.150 4.491 4.340 0.001 0.000 0.232 93 R C 2.637 178.978 176.300 0.069 0.000 1.126 93 R CA 0.704 56.830 56.100 0.043 0.000 0.963 93 R CB -0.417 29.907 30.300 0.038 0.000 0.858 93 R HN 0.316 nan 8.270 nan 0.000 0.435 94 L N 0.614 121.879 121.223 0.070 0.000 2.046 94 L HA -0.198 4.143 4.340 0.001 0.000 0.208 94 L C 2.289 179.271 176.870 0.186 0.000 1.077 94 L CA 1.253 56.175 54.840 0.138 0.000 0.747 94 L CB -0.382 41.788 42.059 0.185 0.000 0.896 94 L HN 0.205 nan 8.230 nan 0.000 0.432 95 L N -0.734 120.544 121.223 0.093 0.000 2.056 95 L HA -0.211 4.129 4.340 0.001 0.000 0.207 95 L C 2.042 179.072 176.870 0.267 0.000 1.078 95 L CA 1.015 55.916 54.840 0.102 0.000 0.749 95 L CB -0.599 41.419 42.059 -0.067 0.000 0.901 95 L HN 0.262 nan 8.230 nan 0.000 0.433 96 D N -0.081 120.412 120.400 0.155 0.000 2.269 96 D HA -0.067 4.574 4.640 0.001 0.000 0.208 96 D C 2.348 178.727 176.300 0.133 0.000 0.963 96 D CA 0.880 54.961 54.000 0.135 0.000 0.864 96 D CB 0.139 40.989 40.800 0.084 0.000 0.936 96 D HN 0.298 nan 8.370 nan 0.000 0.505 97 L N 0.062 121.372 121.223 0.145 0.000 2.179 97 L HA 0.106 4.446 4.340 0.001 0.000 0.208 97 L C 1.477 178.425 176.870 0.131 0.000 1.096 97 L CA 0.346 55.258 54.840 0.120 0.000 0.779 97 L CB -0.127 41.998 42.059 0.109 0.000 0.922 97 L HN -0.051 nan 8.230 nan 0.000 0.443 98 G N -1.788 107.134 108.800 0.205 0.000 2.389 98 G HA2 0.434 4.395 3.960 0.001 0.000 0.317 98 G HA3 0.434 4.395 3.960 0.001 0.000 0.317 98 G C 0.522 175.407 174.900 -0.025 0.000 1.137 98 G CA 0.168 45.342 45.100 0.124 0.000 0.870 98 G HN 0.160 nan 8.290 nan 0.000 0.496 99 A N 0.759 123.536 122.820 -0.072 0.000 2.178 99 A HA 0.606 4.926 4.320 0.001 0.000 0.211 99 A C 1.231 178.614 177.584 -0.335 0.000 1.157 99 A CA 1.144 53.112 52.037 -0.115 0.000 0.780 99 A CB -0.097 18.928 19.000 0.041 0.000 0.828 99 A HN 1.515 nan 8.150 nan 0.000 0.476 100 G N -2.264 106.226 108.800 -0.516 0.000 2.623 100 G HA2 0.544 4.505 3.960 0.001 0.000 0.290 100 G HA3 0.544 4.505 3.960 0.001 0.000 0.290 100 G C -1.491 173.006 174.900 -0.671 0.000 1.437 100 G CA -0.622 44.083 45.100 -0.659 0.000 0.798 100 G HN 0.139 nan 8.290 nan 0.000 0.488 101 Y N -1.009 119.349 120.300 0.097 0.000 2.512 101 Y HA 0.742 5.292 4.550 0.000 0.000 0.348 101 Y C -0.522 175.257 175.900 -0.202 0.000 0.990 101 Y CA -1.212 56.803 58.100 -0.141 0.000 1.033 101 Y CB 2.851 41.246 38.460 -0.109 0.000 1.259 101 Y HN 0.538 nan 8.280 nan 0.000 0.461 102 L N 2.323 123.361 121.223 -0.309 0.000 2.406 102 L HA 0.885 5.226 4.340 0.001 0.000 0.272 102 L C -1.165 175.475 176.870 -0.384 0.000 0.980 102 L CA -0.699 53.940 54.840 -0.334 0.000 0.831 102 L CB 1.628 43.515 42.059 -0.287 0.000 1.253 102 L HN 0.708 nan 8.230 nan 0.000 0.406 103 A N 6.465 129.172 122.820 -0.187 0.000 2.273 103 A HA 0.671 4.992 4.320 0.001 0.000 0.320 103 A C -0.562 177.102 177.584 0.134 0.000 1.358 103 A CA -0.491 51.546 52.037 0.001 0.000 0.910 103 A CB -0.033 18.930 19.000 -0.062 0.000 1.159 103 A HN 0.762 nan 8.150 nan 0.000 0.526 104 L N 2.503 123.729 121.223 0.006 0.000 2.469 104 L HA 0.370 4.711 4.340 0.001 0.000 0.253 104 L C -2.075 174.825 176.870 0.051 0.000 1.143 104 L CA -2.311 52.415 54.840 -0.189 0.000 0.804 104 L CB 0.741 42.338 42.059 -0.770 0.000 1.214 104 L HN 0.365 nan 8.230 nan 0.000 0.476 105 P HA 0.140 nan 4.420 nan 0.000 0.265 105 P C -0.382 176.703 177.300 -0.358 0.000 1.193 105 P CA 0.234 62.798 63.100 -0.893 0.000 0.765 105 P CB 0.650 31.659 31.700 -1.152 0.000 0.823 106 G N 0.891 109.556 108.800 -0.226 0.000 2.490 106 G HA2 0.570 4.531 3.960 0.001 0.000 0.308 106 G HA3 0.570 4.531 3.960 0.001 0.000 0.308 106 G C -0.739 174.336 174.900 0.292 0.000 1.286 106 G CA -0.145 45.036 45.100 0.136 0.000 0.825 106 G HN 0.618 nan 8.290 nan 0.000 0.479 107 G N -1.586 107.386 108.800 0.286 0.000 2.782 107 G HA2 0.493 4.453 3.960 0.001 0.000 0.201 107 G HA3 0.493 4.453 3.960 0.001 0.000 0.201 107 G C 1.217 176.303 174.900 0.311 0.000 1.374 107 G CA 0.582 45.849 45.100 0.279 0.000 1.039 107 G HN 1.003 nan 8.290 nan 0.000 0.576 108 V N 1.087 121.121 119.914 0.200 0.000 2.380 108 V HA -0.141 3.979 4.120 0.001 0.000 0.251 108 V C 3.055 179.199 176.094 0.084 0.000 1.063 108 V CA 2.571 64.955 62.300 0.140 0.000 1.055 108 V CB -1.030 30.847 31.823 0.090 0.000 0.657 108 V HN 0.782 nan 8.190 nan 0.000 0.455 109 G N -0.881 107.970 108.800 0.084 0.000 2.408 109 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 109 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 109 G C 1.674 176.566 174.900 -0.012 0.000 1.150 109 G CA 1.401 46.519 45.100 0.030 0.000 0.776 109 G HN 0.482 nan 8.290 nan 0.000 0.542 110 T N 0.936 115.534 114.554 0.074 0.000 2.857 110 T HA -0.058 4.293 4.350 0.001 0.000 0.266 110 T C 2.213 176.816 174.700 -0.160 0.000 1.048 110 T CA 0.950 63.084 62.100 0.057 0.000 1.139 110 T CB -0.134 68.920 68.868 0.309 0.000 0.874 110 T HN 0.138 nan 8.240 nan 0.000 0.455 111 L N 1.692 122.839 121.223 -0.126 0.000 2.046 111 L HA 0.106 4.447 4.340 0.001 0.000 0.208 111 L C 2.584 179.290 176.870 -0.273 0.000 1.077 111 L CA 1.757 56.383 54.840 -0.356 0.000 0.747 111 L CB -1.025 40.988 42.059 -0.077 0.000 0.896 111 L HN 0.208 nan 8.230 nan 0.000 0.432 112 A N -0.638 122.071 122.820 -0.186 0.000 1.908 112 A HA -0.257 4.063 4.320 0.001 0.000 0.218 112 A C 2.153 179.554 177.584 -0.305 0.000 1.181 112 A CA 2.034 53.956 52.037 -0.192 0.000 0.627 112 A CB -0.635 18.275 19.000 -0.150 0.000 0.818 112 A HN 0.641 nan 8.150 nan 0.000 0.445 113 E N -0.490 119.427 120.200 -0.470 0.000 2.047 113 E HA -0.114 4.237 4.350 0.001 0.000 0.191 113 E C 2.057 178.184 176.600 -0.787 0.000 0.987 113 E CA 0.968 56.853 56.400 -0.859 0.000 0.799 113 E CB -0.285 28.516 29.700 -1.497 0.000 0.752 113 E HN 0.633 nan 8.360 nan 0.000 0.449 114 L N 1.005 121.896 121.223 -0.554 0.000 1.989 114 L HA -0.207 4.133 4.340 0.001 0.000 0.211 114 L C 2.338 179.133 176.870 -0.124 0.000 1.071 114 L CA 1.232 55.905 54.840 -0.278 0.000 0.749 114 L CB -0.153 41.594 42.059 -0.520 0.000 0.890 114 L HN 0.032 nan 8.230 nan 0.000 0.431 115 V N 0.078 119.927 119.914 -0.110 0.000 2.407 115 V HA -0.310 3.811 4.120 0.001 0.000 0.248 115 V C 2.447 178.553 176.094 0.020 0.000 1.055 115 V CA 1.714 64.059 62.300 0.076 0.000 1.049 115 V CB -0.393 31.445 31.823 0.024 0.000 0.662 115 V HN 0.423 nan 8.190 nan 0.000 0.455 116 L N -0.145 121.020 121.223 -0.097 0.000 2.056 116 L HA -0.145 4.195 4.340 0.001 0.000 0.207 116 L C 2.672 179.516 176.870 -0.043 0.000 1.078 116 L CA 1.545 56.327 54.840 -0.096 0.000 0.749 116 L CB -0.555 41.407 42.059 -0.161 0.000 0.901 116 L HN 0.371 nan 8.230 nan 0.000 0.433 117 A N -0.882 121.898 122.820 -0.068 0.000 1.902 117 A HA -0.280 4.041 4.320 0.001 0.000 0.217 117 A C 1.990 179.699 177.584 0.210 0.000 1.181 117 A CA 1.471 53.510 52.037 0.002 0.000 0.623 117 A CB -1.036 17.939 19.000 -0.041 0.000 0.818 117 A HN 0.651 nan 8.150 nan 0.000 0.443 118 W N 1.737 123.033 121.300 -0.007 0.000 2.358 118 W HA -0.189 4.474 4.660 0.005 0.000 0.303 118 W C 1.931 178.489 176.519 0.065 0.000 1.208 118 W CA 1.533 58.895 57.345 0.028 0.000 1.274 118 W CB -0.722 28.720 29.460 -0.031 0.000 1.138 118 W HN 0.450 nan 8.180 nan 0.000 0.515 119 N N 0.588 119.350 118.700 0.104 0.000 2.094 119 N HA -0.206 4.534 4.740 0.001 0.000 0.191 119 N C 1.935 177.527 175.510 0.136 0.000 1.023 119 N CA 2.294 55.344 53.050 0.000 0.000 0.857 119 N CB -0.812 37.650 38.487 -0.042 0.000 1.013 119 N HN 0.291 nan 8.380 nan 0.000 0.426 120 L N 0.216 121.518 121.223 0.132 0.000 2.046 120 L HA -0.136 4.204 4.340 0.001 0.000 0.208 120 L C 2.385 179.347 176.870 0.153 0.000 1.077 120 L CA 0.796 55.714 54.840 0.130 0.000 0.747 120 L CB -0.391 41.746 42.059 0.131 0.000 0.896 120 L HN 0.187 nan 8.230 nan 0.000 0.432 121 L N -1.540 119.814 121.223 0.218 0.000 2.093 121 L HA -0.245 4.096 4.340 0.001 0.000 0.208 121 L C 2.628 179.611 176.870 0.189 0.000 1.085 121 L CA 1.099 56.069 54.840 0.217 0.000 0.755 121 L CB -0.655 41.581 42.059 0.296 0.000 0.904 121 L HN 0.245 nan 8.230 nan 0.000 0.435 122 Y N 0.879 121.213 120.300 0.056 0.000 2.274 122 Y HA -0.221 4.329 4.550 0.001 0.000 0.290 122 Y C 2.239 178.121 175.900 -0.030 0.000 1.145 122 Y CA 1.324 59.403 58.100 -0.036 0.000 1.203 122 Y CB -0.243 38.078 38.460 -0.232 0.000 0.984 122 Y HN 0.024 nan 8.280 nan 0.000 0.533 123 L N 0.400 121.540 121.223 -0.138 0.000 2.191 123 L HA -0.189 4.152 4.340 0.001 0.000 0.212 123 L C 0.893 177.653 176.870 -0.183 0.000 1.103 123 L CA 1.307 56.015 54.840 -0.220 0.000 0.769 123 L CB -0.498 41.531 42.059 -0.051 0.000 0.908 123 L HN 0.198 nan 8.230 nan 0.000 0.438 124 R N 0.463 120.906 120.500 -0.096 0.000 3.264 124 R HA -0.186 4.154 4.340 0.001 0.000 0.251 124 R C 0.081 176.355 176.300 -0.043 0.000 0.971 124 R CA 0.284 56.350 56.100 -0.056 0.000 0.658 124 R CB -1.322 28.926 30.300 -0.087 0.000 1.095 124 R HN 0.416 nan 8.270 nan 0.000 0.443 125 R N -0.196 120.292 120.500 -0.021 0.000 2.642 125 R HA 0.127 4.467 4.340 0.001 0.000 0.435 125 R C 0.881 177.184 176.300 0.005 0.000 1.046 125 R CA 0.382 56.474 56.100 -0.014 0.000 1.103 125 R CB 1.422 31.710 30.300 -0.019 0.000 1.425 125 R HN 0.525 nan 8.270 nan 0.000 0.586 126 G N 1.474 110.283 108.800 0.015 0.000 2.160 126 G HA2 -0.294 3.666 3.960 0.001 0.000 0.251 126 G HA3 -0.294 3.666 3.960 0.001 0.000 0.251 126 G C 0.288 175.209 174.900 0.035 0.000 1.008 126 G CA 0.603 45.717 45.100 0.024 0.000 0.724 126 G HN 0.269 nan 8.290 nan 0.000 0.514 127 V N -2.794 117.148 119.914 0.046 0.000 2.975 127 V HA 1.021 5.141 4.120 0.001 0.000 0.318 127 V C 1.294 177.446 176.094 0.097 0.000 1.077 127 V CA 0.081 62.418 62.300 0.061 0.000 1.000 127 V CB 1.314 33.168 31.823 0.052 0.000 1.066 127 V HN 2.280 nan 8.190 nan 0.000 0.452 128 G N 1.477 110.353 108.800 0.126 0.000 2.693 128 G HA2 0.009 3.969 3.960 0.001 0.000 0.226 128 G HA3 0.009 3.969 3.960 0.001 0.000 0.226 128 G C -0.544 174.470 174.900 0.191 0.000 1.354 128 G CA -0.007 45.217 45.100 0.207 0.000 0.873 128 G HN 1.104 nan 8.290 nan 0.000 0.562 129 R N -0.773 119.882 120.500 0.257 0.000 2.781 129 R HA 0.581 4.922 4.340 0.001 0.000 0.269 129 R C -2.832 173.500 176.300 0.054 0.000 1.025 129 R CA -1.640 54.477 56.100 0.029 0.000 0.914 129 R CB 0.535 30.675 30.300 -0.267 0.000 1.236 129 R HN 0.439 nan 8.270 nan 0.000 0.465 130 P HA 0.066 nan 4.420 nan 0.000 0.266 130 P C -0.756 176.697 177.300 0.255 0.000 1.195 130 P CA -0.132 63.035 63.100 0.111 0.000 0.768 130 P CB 0.402 32.114 31.700 0.019 0.000 0.838 131 L N 3.072 124.472 121.223 0.295 0.000 2.376 131 L HA 0.746 5.087 4.340 0.001 0.000 0.275 131 L C -0.961 175.882 176.870 -0.045 0.000 0.987 131 L CA -0.693 54.283 54.840 0.227 0.000 0.828 131 L CB 1.267 43.469 42.059 0.239 0.000 1.249 131 L HN 0.394 nan 8.230 nan 0.000 0.409 132 A N 4.621 127.233 122.820 -0.347 0.000 2.340 132 A HA 0.874 5.195 4.320 0.001 0.000 0.331 132 A C -0.920 176.464 177.584 -0.333 0.000 1.140 132 A CA -0.121 51.563 52.037 -0.590 0.000 0.801 132 A CB 1.661 19.814 19.000 -1.412 0.000 1.234 132 A HN 1.335 nan 8.150 nan 0.000 0.469 133 V N -0.414 119.369 119.914 -0.217 0.000 2.876 133 V HA 0.577 4.698 4.120 0.001 0.000 0.312 133 V C -0.456 175.656 176.094 0.030 0.000 1.085 133 V CA -0.915 61.361 62.300 -0.041 0.000 0.945 133 V CB 1.840 33.672 31.823 0.015 0.000 1.017 133 V HN 0.908 nan 8.190 nan 0.000 0.428 134 D N 3.495 123.989 120.400 0.157 0.000 2.345 134 D HA 0.291 4.931 4.640 0.001 0.000 0.247 134 D C -1.718 174.680 176.300 0.164 0.000 1.108 134 D CA -1.391 52.685 54.000 0.127 0.000 0.894 134 D CB 2.277 43.135 40.800 0.097 0.000 1.203 134 D HN 0.389 nan 8.370 nan 0.000 0.430 135 P HA -0.209 nan 4.420 nan 0.000 0.218 135 P C 1.118 178.473 177.300 0.092 0.000 1.150 135 P CA 1.143 64.294 63.100 0.086 0.000 0.841 135 P CB -0.190 31.550 31.700 0.066 0.000 0.784 136 Y N -1.149 119.100 120.300 -0.086 0.000 2.096 136 Y HA -0.269 4.281 4.550 -0.001 0.000 0.278 136 Y C 1.938 177.676 175.900 -0.271 0.000 1.192 136 Y CA 1.721 59.682 58.100 -0.231 0.000 1.143 136 Y CB -1.104 37.126 38.460 -0.384 0.000 0.963 136 Y HN -0.033 nan 8.280 nan 0.000 0.505 137 W N 0.213 121.607 121.300 0.157 0.000 2.465 137 W HA -0.103 4.558 4.660 0.002 0.000 0.268 137 W C 1.952 178.412 176.519 -0.099 0.000 1.242 137 W CA 0.732 58.077 57.345 -0.001 0.000 1.248 137 W CB -0.229 29.252 29.460 0.035 0.000 1.118 137 W HN 0.076 nan 8.180 nan 0.000 0.587 138 L N -0.129 121.153 121.223 0.098 0.000 2.465 138 L HA 0.068 4.409 4.340 0.001 0.000 0.224 138 L C 2.381 179.241 176.870 -0.017 0.000 1.145 138 L CA 0.828 55.684 54.840 0.026 0.000 0.834 138 L CB -1.014 41.053 42.059 0.013 0.000 0.944 138 L HN 0.100 nan 8.230 nan 0.000 0.451 139 G N -0.318 108.434 108.800 -0.080 0.000 2.650 139 G HA2 -0.081 3.879 3.960 0.001 0.000 0.214 139 G HA3 -0.081 3.879 3.960 0.001 0.000 0.214 139 G C 1.324 176.159 174.900 -0.108 0.000 1.136 139 G CA 0.195 45.225 45.100 -0.117 0.000 0.789 139 G HN 0.240 nan 8.290 nan 0.000 0.536 140 L N -0.639 120.543 121.223 -0.069 0.000 2.588 140 L HA 0.524 4.865 4.340 0.001 0.000 0.194 140 L C 0.686 177.584 176.870 0.046 0.000 1.070 140 L CA 0.299 55.132 54.840 -0.012 0.000 0.852 140 L CB 0.020 42.105 42.059 0.044 0.000 1.199 140 L HN -0.073 nan 8.230 nan 0.000 0.486 141 L N 2.950 124.223 121.223 0.084 0.000 2.315 141 L HA 0.299 4.640 4.340 0.001 0.000 0.283 141 L C -0.367 176.540 176.870 0.062 0.000 1.089 141 L CA -0.005 54.883 54.840 0.080 0.000 0.833 141 L CB -0.001 42.044 42.059 -0.024 0.000 1.170 141 L HN 0.292 nan 8.230 nan 0.000 0.442 142 K N 2.465 122.930 120.400 0.109 0.000 2.522 142 K HA 0.803 5.124 4.320 0.001 0.000 0.275 142 K C -1.006 175.694 176.600 0.167 0.000 1.006 142 K CA -1.018 55.333 56.287 0.107 0.000 0.890 142 K CB 1.553 34.094 32.500 0.068 0.000 1.475 142 K HN 0.335 nan 8.250 nan 0.000 0.441 143 A N 1.462 124.374 122.820 0.154 0.000 2.531 143 A HA 0.159 4.479 4.320 0.001 0.000 0.236 143 A C -0.520 177.191 177.584 0.212 0.000 1.062 143 A CA 0.518 52.654 52.037 0.165 0.000 0.760 143 A CB -0.262 18.808 19.000 0.117 0.000 0.995 143 A HN 0.752 nan 8.150 nan 0.000 0.501 144 H N 1.030 120.133 119.070 0.055 0.000 3.184 144 H HA 0.391 4.948 4.556 0.001 0.000 0.317 144 H C 0.659 175.997 175.328 0.018 0.000 1.065 144 H CA 0.441 56.509 56.048 0.034 0.000 1.462 144 H CB 0.579 30.363 29.762 0.037 0.000 2.037 144 H HN 1.774 nan 8.280 nan 0.000 0.431 145 G N 4.498 113.107 108.800 -0.318 0.000 2.629 145 G HA2 -0.383 3.577 3.960 0.001 0.000 0.313 145 G HA3 -0.383 3.577 3.960 0.001 0.000 0.313 145 G C 0.884 175.735 174.900 -0.083 0.000 1.217 145 G CA 0.741 45.704 45.100 -0.227 0.000 0.994 145 G HN 0.680 nan 8.290 nan 0.000 0.549 146 E N 0.420 120.584 120.200 -0.060 0.000 2.478 146 E HA 0.083 4.434 4.350 0.001 0.000 0.198 146 E C 0.913 177.501 176.600 -0.020 0.000 1.046 146 E CA 0.209 56.592 56.400 -0.029 0.000 0.870 146 E CB 0.045 29.726 29.700 -0.032 0.000 0.818 146 E HN 0.452 nan 8.360 nan 0.000 0.527 147 I N 2.134 122.694 120.570 -0.017 0.000 2.308 147 I HA 0.121 4.292 4.170 0.001 0.000 0.293 147 I C 0.361 176.522 176.117 0.073 0.000 1.078 147 I CA -0.562 60.732 61.300 -0.009 0.000 1.292 147 I CB 0.647 38.659 38.000 0.019 0.000 1.423 147 I HN -0.054 nan 8.210 nan 0.000 0.493 148 A N 8.713 131.587 122.820 0.090 0.000 2.287 148 A HA 0.464 4.785 4.320 0.001 0.000 0.273 148 A C -1.702 175.967 177.584 0.142 0.000 1.091 148 A CA -1.296 50.803 52.037 0.105 0.000 0.817 148 A CB 0.111 19.169 19.000 0.097 0.000 1.069 148 A HN 0.473 nan 8.150 nan 0.000 0.492 149 P HA -0.122 nan 4.420 nan 0.000 0.216 149 P C 0.738 178.117 177.300 0.131 0.000 1.150 149 P CA 1.425 64.594 63.100 0.114 0.000 0.837 149 P CB 0.196 31.944 31.700 0.080 0.000 0.786 150 E N -0.730 119.545 120.200 0.125 0.000 2.150 150 E HA -0.152 4.199 4.350 0.001 0.000 0.193 150 E C 1.616 178.336 176.600 0.199 0.000 0.985 150 E CA 1.034 57.513 56.400 0.132 0.000 0.814 150 E CB -0.755 29.006 29.700 0.103 0.000 0.752 150 E HN 0.298 nan 8.360 nan 0.000 0.466 151 D N -0.346 120.207 120.400 0.256 0.000 2.123 151 D HA -0.087 4.553 4.640 0.001 0.000 0.200 151 D C 1.928 178.588 176.300 0.601 0.000 0.976 151 D CA 0.775 55.018 54.000 0.406 0.000 0.831 151 D CB -0.178 40.797 40.800 0.293 0.000 0.974 151 D HN 0.047 nan 8.370 nan 0.000 0.469 152 V N 1.091 121.273 119.914 0.447 0.000 2.490 152 V HA -0.129 3.991 4.120 0.001 0.000 0.250 152 V C 2.440 178.595 176.094 0.101 0.000 1.061 152 V CA 1.839 64.291 62.300 0.254 0.000 1.064 152 V CB -0.882 31.041 31.823 0.166 0.000 0.670 152 V HN 0.237 nan 8.190 nan 0.000 0.461 153 G N -0.460 108.424 108.800 0.139 0.000 2.559 153 G HA2 -0.124 3.837 3.960 0.001 0.000 0.216 153 G HA3 -0.124 3.837 3.960 0.001 0.000 0.216 153 G C 1.443 176.399 174.900 0.094 0.000 1.126 153 G CA 0.285 45.438 45.100 0.090 0.000 0.778 153 G HN 0.507 nan 8.290 nan 0.000 0.543 154 L N -0.084 121.236 121.223 0.161 0.000 2.376 154 L HA 0.200 4.540 4.340 0.001 0.000 0.219 154 L C 0.848 177.759 176.870 0.067 0.000 1.133 154 L CA -0.015 54.927 54.840 0.169 0.000 0.816 154 L CB -0.189 42.068 42.059 0.331 0.000 0.933 154 L HN 0.112 nan 8.230 nan 0.000 0.449 155 L N 0.881 122.067 121.223 -0.061 0.000 2.313 155 L HA 0.198 4.538 4.340 0.001 0.000 0.282 155 L C 0.360 177.174 176.870 -0.095 0.000 1.092 155 L CA -0.069 54.669 54.840 -0.171 0.000 0.831 155 L CB 0.520 42.361 42.059 -0.364 0.000 1.159 155 L HN 0.119 nan 8.230 nan 0.000 0.442 156 R N 2.048 122.495 120.500 -0.089 0.000 2.500 156 R HA 0.564 4.905 4.340 0.001 0.000 0.275 156 R C -0.845 175.363 176.300 -0.154 0.000 1.051 156 R CA -0.711 55.337 56.100 -0.087 0.000 1.088 156 R CB 1.719 31.994 30.300 -0.042 0.000 1.063 156 R HN 0.325 nan 8.270 nan 0.000 0.511 157 V N 2.675 122.520 119.914 -0.114 0.000 2.398 157 V HA 0.302 4.423 4.120 0.001 0.000 0.286 157 V C -0.456 175.563 176.094 -0.125 0.000 1.026 157 V CA -0.661 61.577 62.300 -0.103 0.000 0.868 157 V CB 1.809 33.606 31.823 -0.042 0.000 0.982 157 V HN 0.419 nan 8.190 nan 0.000 0.443 158 V N 4.473 124.302 119.914 -0.142 0.000 2.349 158 V HA 0.532 4.653 4.120 0.001 0.000 0.284 158 V C 0.691 176.786 176.094 0.002 0.000 1.014 158 V CA 0.275 62.498 62.300 -0.128 0.000 0.826 158 V CB 1.334 32.996 31.823 -0.268 0.000 1.009 158 V HN 0.991 nan 8.190 nan 0.000 0.431 159 A N 3.994 126.841 122.820 0.046 0.000 2.229 159 A HA 0.438 4.759 4.320 0.001 0.000 0.211 159 A C 0.478 178.186 177.584 0.207 0.000 1.193 159 A CA 0.759 52.869 52.037 0.121 0.000 0.879 159 A CB 0.097 19.142 19.000 0.075 0.000 0.911 159 A HN 0.827 nan 8.150 nan 0.000 0.492 160 D N -2.543 117.959 120.400 0.170 0.000 2.677 160 D HA 0.186 4.827 4.640 0.001 0.000 0.298 160 D C 0.433 176.765 176.300 0.053 0.000 1.250 160 D CA 0.033 54.166 54.000 0.222 0.000 0.888 160 D CB -0.139 40.739 40.800 0.129 0.000 1.397 160 D HN 0.104 nan 8.370 nan 0.000 0.461 161 E N -0.397 119.853 120.200 0.083 0.000 2.204 161 E HA -0.220 4.131 4.350 0.001 0.000 0.195 161 E C 0.908 177.447 176.600 -0.102 0.000 0.990 161 E CA 0.869 57.204 56.400 -0.108 0.000 0.821 161 E CB -0.142 29.580 29.700 0.035 0.000 0.750 161 E HN 0.368 nan 8.360 nan 0.000 0.477 162 E N 1.372 121.552 120.200 -0.034 0.000 2.072 162 E HA -0.144 4.207 4.350 0.001 0.000 0.191 162 E C 1.702 178.278 176.600 -0.040 0.000 0.985 162 E CA 1.014 57.398 56.400 -0.027 0.000 0.801 162 E CB -0.198 29.501 29.700 -0.003 0.000 0.750 162 E HN 0.339 nan 8.360 nan 0.000 0.452 163 D N 0.599 120.971 120.400 -0.045 0.000 2.117 163 D HA -0.141 4.499 4.640 0.001 0.000 0.197 163 D C 2.058 178.317 176.300 -0.069 0.000 0.987 163 D CA 0.437 54.410 54.000 -0.045 0.000 0.829 163 D CB -0.276 40.494 40.800 -0.049 0.000 0.961 163 D HN 0.079 nan 8.370 nan 0.000 0.460 164 L N 1.179 122.300 121.223 -0.171 0.000 2.012 164 L HA -0.143 4.197 4.340 0.001 0.000 0.210 164 L C 2.155 178.962 176.870 -0.104 0.000 1.073 164 L CA 1.699 56.408 54.840 -0.218 0.000 0.748 164 L CB -0.275 41.468 42.059 -0.526 0.000 0.891 164 L HN -0.126 nan 8.230 nan 0.000 0.431 165 R N -0.946 119.494 120.500 -0.100 0.000 2.081 165 R HA -0.112 4.229 4.340 0.001 0.000 0.235 165 R C 2.368 178.650 176.300 -0.031 0.000 1.131 165 R CA 1.611 57.675 56.100 -0.060 0.000 0.960 165 R CB -0.360 29.916 30.300 -0.039 0.000 0.856 165 R HN 0.382 nan 8.270 nan 0.000 0.436 166 R N -0.375 120.120 120.500 -0.008 0.000 2.096 166 R HA -0.137 4.204 4.340 0.001 0.000 0.235 166 R C 2.123 178.441 176.300 0.029 0.000 1.127 166 R CA 1.386 57.492 56.100 0.009 0.000 0.968 166 R CB -0.377 29.935 30.300 0.019 0.000 0.861 166 R HN 0.170 nan 8.270 nan 0.000 0.440 167 F N 1.621 121.497 119.950 -0.124 0.000 2.075 167 F HA -0.151 4.376 4.527 0.001 0.000 0.297 167 F C 1.889 177.579 175.800 -0.183 0.000 1.113 167 F CA 1.422 59.334 58.000 -0.147 0.000 1.218 167 F CB -0.370 38.521 39.000 -0.182 0.000 0.984 167 F HN -0.117 nan 8.300 nan 0.000 0.472 168 L N -0.047 121.005 121.223 -0.286 0.000 2.083 168 L HA -0.199 4.141 4.340 0.001 0.000 0.209 168 L C 2.526 179.268 176.870 -0.213 0.000 1.083 168 L CA 1.429 55.972 54.840 -0.495 0.000 0.752 168 L CB -0.627 41.160 42.059 -0.455 0.000 0.899 168 L HN 0.048 nan 8.230 nan 0.000 0.433 169 R N -0.293 120.151 120.500 -0.094 0.000 2.237 169 R HA -0.084 4.256 4.340 0.001 0.000 0.219 169 R C 2.270 178.538 176.300 -0.055 0.000 1.080 169 R CA 1.263 57.351 56.100 -0.019 0.000 0.995 169 R CB -0.208 30.087 30.300 -0.010 0.000 0.875 169 R HN 0.433 nan 8.270 nan 0.000 0.462 170 S N -0.386 115.234 115.700 -0.133 0.000 2.548 170 S HA 0.144 4.614 4.470 0.001 0.000 0.215 170 S C 0.915 175.410 174.600 -0.175 0.000 0.976 170 S CA -0.337 57.784 58.200 -0.131 0.000 0.908 170 S CB 0.074 63.202 63.200 -0.121 0.000 0.781 170 S HN 0.046 nan 8.310 nan 0.000 0.519 171 L N 0.000 121.090 121.223 -0.222 0.000 2.949 171 L HA 0.000 4.341 4.340 0.001 0.000 0.249 171 L CA 0.000 54.723 54.840 -0.194 0.000 0.813 171 L CB 0.000 41.920 42.059 -0.231 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502