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 1ykk_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.534 122.105 120.570 0.002 0.000 2.352 2 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 2 I C 0.134 176.253 176.117 0.003 0.000 1.036 2 I CA -0.121 61.180 61.300 0.002 0.000 1.336 2 I CB 0.509 38.511 38.000 0.003 0.000 1.407 2 I HN 0.268 nan 8.210 nan 0.000 0.497 3 E N 6.053 126.255 120.200 0.002 0.000 2.158 3 E HA 0.448 4.798 4.350 -0.000 0.000 0.271 3 E C -0.528 176.073 176.600 0.002 0.000 0.911 3 E CA -0.900 55.502 56.400 0.002 0.000 0.767 3 E CB 2.657 32.358 29.700 0.002 0.000 1.120 3 E HN 0.232 nan 8.360 nan 0.000 0.405 4 L N 1.460 122.685 121.223 0.003 0.000 2.569 4 L HA 0.385 4.725 4.340 -0.000 0.000 0.247 4 L C 0.426 177.297 176.870 0.003 0.000 1.135 4 L CA -0.709 54.133 54.840 0.003 0.000 0.812 4 L CB 0.224 42.285 42.059 0.004 0.000 1.431 4 L HN 0.453 nan 8.230 nan 0.000 0.499 5 L N 1.692 122.917 121.223 0.003 0.000 2.453 5 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 5 L C -1.824 175.048 176.870 0.004 0.000 1.182 5 L CA -1.459 53.383 54.840 0.003 0.000 0.858 5 L CB 0.121 42.182 42.059 0.003 0.000 1.120 5 L HN 0.468 nan 8.230 nan 0.000 0.474 6 P HA 0.091 nan 4.420 nan 0.000 0.275 6 P C -0.589 176.715 177.300 0.006 0.000 1.227 6 P CA -0.476 62.627 63.100 0.004 0.000 0.781 6 P CB 0.584 32.286 31.700 0.003 0.000 0.906 7 E N 1.305 121.509 120.200 0.008 0.000 2.392 7 E HA 0.057 4.407 4.350 -0.000 0.000 0.264 7 E C -0.490 176.117 176.600 0.013 0.000 1.024 7 E CA -0.203 56.205 56.400 0.013 0.000 0.903 7 E CB 0.391 30.101 29.700 0.017 0.000 0.963 7 E HN 0.355 nan 8.360 nan 0.000 0.432 8 T N 6.254 120.818 114.554 0.015 0.000 2.867 8 T HA 0.103 4.452 4.350 -0.000 0.000 0.297 8 T C -2.174 172.539 174.700 0.021 0.000 0.989 8 T CA -0.863 61.246 62.100 0.015 0.000 1.159 8 T CB 0.434 69.311 68.868 0.015 0.000 0.928 8 T HN 0.402 nan 8.240 nan 0.000 0.538 9 P HA 0.184 nan 4.420 nan 0.000 0.269 9 P C -0.195 177.121 177.300 0.027 0.000 1.209 9 P CA -0.306 62.803 63.100 0.016 0.000 0.776 9 P CB 0.540 32.245 31.700 0.008 0.000 0.876 10 S N 1.911 117.630 115.700 0.032 0.000 2.617 10 S HA 0.274 4.744 4.470 -0.000 0.000 0.269 10 S C -0.541 174.081 174.600 0.037 0.000 1.292 10 S CA -0.356 57.877 58.200 0.055 0.000 1.010 10 S CB 0.004 63.245 63.200 0.069 0.000 0.944 10 S HN 0.294 nan 8.310 nan 0.000 0.536 11 Q N 0.982 120.812 119.800 0.050 0.000 2.456 11 Q HA 0.286 4.626 4.340 -0.000 0.000 0.284 11 Q C -0.476 175.555 176.000 0.051 0.000 1.061 11 Q CA -0.611 55.212 55.803 0.033 0.000 0.799 11 Q CB 1.517 30.268 28.738 0.021 0.000 1.445 11 Q HN 0.783 nan 8.270 nan 0.000 0.411 12 T N -0.133 114.440 114.554 0.031 0.000 2.903 12 T HA 0.190 4.540 4.350 -0.000 0.000 0.314 12 T C 1.137 175.862 174.700 0.043 0.000 1.078 12 T CA 0.791 62.914 62.100 0.039 0.000 1.114 12 T CB 0.490 69.362 68.868 0.005 0.000 0.987 12 T HN 0.617 nan 8.240 nan 0.000 0.548 13 A N 3.134 125.997 122.820 0.071 0.000 2.066 13 A HA 0.473 4.793 4.320 -0.000 0.000 0.218 13 A C 1.435 178.989 177.584 -0.050 0.000 1.157 13 A CA 0.990 53.039 52.037 0.020 0.000 0.670 13 A CB -1.378 17.664 19.000 0.070 0.000 0.804 13 A HN 1.980 nan 8.150 nan 0.000 0.453 14 G N -1.354 107.415 108.800 -0.052 0.000 2.781 14 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.683 14 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.683 14 G C -1.231 173.555 174.900 -0.190 0.000 1.390 14 G CA -0.198 44.835 45.100 -0.112 0.000 0.850 14 G HN 0.174 nan 8.290 nan 0.000 0.557 15 P HA -0.048 nan 4.420 nan 0.000 0.221 15 P C 0.662 177.709 177.300 -0.421 0.000 1.150 15 P CA 1.551 64.382 63.100 -0.448 0.000 0.800 15 P CB 0.010 31.271 31.700 -0.731 0.000 0.787 16 Y N -0.941 119.313 120.300 -0.077 0.000 2.683 16 Y HA 0.165 4.715 4.550 -0.000 0.000 0.297 16 Y C 2.180 177.991 175.900 -0.148 0.000 1.147 16 Y CA -1.025 57.023 58.100 -0.087 0.000 1.274 16 Y CB -1.163 37.266 38.460 -0.052 0.000 1.143 16 Y HN -0.231 nan 8.280 nan 0.000 0.527 17 V N 0.134 119.950 119.914 -0.164 0.000 2.380 17 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 17 V C 1.865 177.803 176.094 -0.262 0.000 1.063 17 V CA 2.428 64.564 62.300 -0.272 0.000 1.055 17 V CB -0.250 31.357 31.823 -0.360 0.000 0.657 17 V HN 0.620 nan 8.190 nan 0.000 0.455 18 H N 0.158 119.190 119.070 -0.064 0.000 2.421 18 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 18 H C 2.224 177.508 175.328 -0.074 0.000 1.087 18 H CA 1.735 57.751 56.048 -0.054 0.000 1.330 18 H CB -0.283 29.514 29.762 0.058 0.000 1.388 18 H HN 0.683 nan 8.280 nan 0.000 0.526 19 I N -1.637 118.969 120.570 0.059 0.000 2.454 19 I HA -0.026 4.144 4.170 -0.000 0.000 0.254 19 I C 2.235 178.325 176.117 -0.046 0.000 1.156 19 I CA 1.799 63.099 61.300 -0.000 0.000 1.433 19 I CB -0.065 37.926 38.000 -0.014 0.000 1.082 19 I HN 0.130 nan 8.210 nan 0.000 0.432 20 G N 0.805 109.559 108.800 -0.077 0.000 2.709 20 G HA2 0.294 4.254 3.960 -0.000 0.000 0.208 20 G HA3 0.294 4.254 3.960 -0.000 0.000 0.208 20 G C 1.361 176.179 174.900 -0.136 0.000 1.129 20 G CA 0.021 45.060 45.100 -0.102 0.000 0.793 20 G HN 0.389 nan 8.290 nan 0.000 0.524 21 L N -0.274 120.825 121.223 -0.205 0.000 2.817 21 L HA 0.509 4.849 4.340 -0.000 0.000 0.248 21 L C 0.847 177.687 176.870 -0.050 0.000 1.133 21 L CA 0.205 54.895 54.840 -0.251 0.000 0.935 21 L CB 1.025 42.635 42.059 -0.748 0.000 1.266 21 L HN 0.173 nan 8.230 nan 0.000 0.535 22 A N -0.161 122.637 122.820 -0.036 0.000 3.422 22 A HA 0.404 4.724 4.320 -0.000 0.000 0.271 22 A C 0.396 177.847 177.584 -0.223 0.000 1.104 22 A CA -0.332 51.647 52.037 -0.096 0.000 0.899 22 A CB 0.043 19.153 19.000 0.183 0.000 1.309 22 A HN 0.060 nan 8.150 nan 0.000 0.580 23 L N 0.351 121.441 121.223 -0.222 0.000 2.043 23 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 23 L C 2.403 179.143 176.870 -0.216 0.000 1.075 23 L CA 2.522 57.257 54.840 -0.175 0.000 0.752 23 L CB -0.354 41.625 42.059 -0.134 0.000 0.891 23 L HN 0.817 nan 8.230 nan 0.000 0.432 24 E N -0.434 119.550 120.200 -0.361 0.000 2.072 24 E HA -0.207 4.142 4.350 -0.000 0.000 0.191 24 E C 2.189 178.639 176.600 -0.251 0.000 0.985 24 E CA 0.991 57.199 56.400 -0.320 0.000 0.801 24 E CB -0.045 29.382 29.700 -0.454 0.000 0.750 24 E HN 0.461 nan 8.360 nan 0.000 0.452 25 A N 0.596 123.208 122.820 -0.347 0.000 2.067 25 A HA 0.054 4.374 4.320 -0.000 0.000 0.219 25 A C 2.107 179.633 177.584 -0.096 0.000 1.158 25 A CA 1.279 53.206 52.037 -0.182 0.000 0.661 25 A CB -0.258 18.618 19.000 -0.207 0.000 0.801 25 A HN 0.342 nan 8.150 nan 0.000 0.452 26 A N -1.793 120.983 122.820 -0.073 0.000 2.275 26 A HA 0.433 4.753 4.320 -0.000 0.000 0.212 26 A C 1.759 179.343 177.584 0.000 0.000 1.201 26 A CA 1.055 53.107 52.037 0.025 0.000 0.843 26 A CB -0.826 18.206 19.000 0.054 0.000 0.873 26 A HN 1.742 nan 8.150 nan 0.000 0.492 27 G N -0.310 108.472 108.800 -0.031 0.000 2.166 27 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.260 27 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.260 27 G C -0.034 174.845 174.900 -0.035 0.000 0.986 27 G CA 0.382 45.466 45.100 -0.026 0.000 0.683 27 G HN 0.506 nan 8.290 nan 0.000 0.527 28 N N 1.124 119.795 118.700 -0.047 0.000 2.508 28 N HA 0.529 5.269 4.740 -0.000 0.000 0.285 28 N C -2.106 173.370 175.510 -0.056 0.000 1.144 28 N CA -1.550 51.471 53.050 -0.048 0.000 0.978 28 N CB 1.158 39.615 38.487 -0.049 0.000 1.180 28 N HN 0.121 nan 8.380 nan 0.000 0.484 29 P HA 0.035 nan 4.420 nan 0.000 0.268 29 P C -0.146 177.123 177.300 -0.052 0.000 1.204 29 P CA -0.079 62.994 63.100 -0.044 0.000 0.768 29 P CB 0.162 31.842 31.700 -0.034 0.000 0.842 30 T N 1.484 116.005 114.554 -0.055 0.000 2.874 30 T HA 0.439 4.789 4.350 -0.000 0.000 0.281 30 T C 0.541 175.221 174.700 -0.033 0.000 0.994 30 T CA -0.728 61.338 62.100 -0.057 0.000 1.015 30 T CB 1.159 69.984 68.868 -0.071 0.000 1.028 30 T HN 0.292 nan 8.240 nan 0.000 0.523 31 R N 0.253 120.738 120.500 -0.025 0.000 2.541 31 R HA 0.357 4.697 4.340 -0.000 0.000 0.254 31 R C 0.969 177.271 176.300 0.004 0.000 1.130 31 R CA -0.646 55.449 56.100 -0.009 0.000 1.152 31 R CB 0.267 30.565 30.300 -0.004 0.000 1.222 31 R HN 0.720 nan 8.270 nan 0.000 0.579 32 D N 0.473 120.880 120.400 0.013 0.000 2.092 32 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 32 D C -0.055 176.268 176.300 0.039 0.000 0.994 32 D CA 1.635 55.648 54.000 0.022 0.000 0.828 32 D CB 0.276 41.090 40.800 0.023 0.000 0.963 32 D HN 0.252 nan 8.370 nan 0.000 0.450 33 Q N 0.472 120.303 119.800 0.052 0.000 2.333 33 Q HA 0.333 4.673 4.340 -0.000 0.000 0.268 33 Q C -0.846 175.213 176.000 0.100 0.000 1.007 33 Q CA -0.483 55.373 55.803 0.087 0.000 0.810 33 Q CB 2.121 30.921 28.738 0.103 0.000 1.264 33 Q HN 0.090 nan 8.270 nan 0.000 0.452 34 E N 2.290 122.567 120.200 0.129 0.000 2.312 34 E HA 0.455 4.804 4.350 -0.000 0.000 0.267 34 E C -0.710 176.042 176.600 0.253 0.000 0.894 34 E CA -0.859 55.624 56.400 0.138 0.000 0.773 34 E CB 2.284 32.023 29.700 0.064 0.000 1.241 34 E HN 0.517 nan 8.360 nan 0.000 0.432 35 I N 1.889 122.610 120.570 0.251 0.000 2.291 35 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 35 I C 0.114 176.504 176.117 0.454 0.000 1.050 35 I CA -0.294 61.182 61.300 0.294 0.000 1.245 35 I CB 0.719 38.780 38.000 0.101 0.000 1.405 35 I HN 0.234 nan 8.210 nan 0.000 0.478 36 W N 5.515 126.904 121.300 0.148 0.000 3.698 36 W HA 0.174 4.833 4.660 -0.001 0.000 0.348 36 W C 0.642 177.208 176.519 0.078 0.000 1.157 36 W CA -0.663 56.742 57.345 0.101 0.000 0.951 36 W CB 1.348 30.872 29.460 0.107 0.000 1.671 36 W HN 0.547 nan 8.180 nan 0.000 0.615 37 N N 1.574 119.896 118.700 -0.630 0.000 2.571 37 N HA -0.072 4.668 4.740 -0.000 0.000 0.189 37 N C 0.089 175.559 175.510 -0.067 0.000 1.154 37 N CA 0.516 53.289 53.050 -0.462 0.000 0.907 37 N CB -0.291 37.786 38.487 -0.683 0.000 0.977 37 N HN 0.109 nan 8.380 nan 0.000 0.449 38 R N 0.415 120.943 120.500 0.047 0.000 2.565 38 R HA 0.281 4.621 4.340 -0.000 0.000 0.286 38 R C 0.541 176.871 176.300 0.049 0.000 1.256 38 R CA -0.327 55.832 56.100 0.099 0.000 1.238 38 R CB -0.026 30.335 30.300 0.102 0.000 1.153 38 R HN 0.050 nan 8.270 nan 0.000 0.553 39 L N 1.183 122.410 121.223 0.008 0.000 2.095 39 L HA 0.216 4.556 4.340 -0.000 0.000 0.204 39 L C 0.811 177.587 176.870 -0.156 0.000 1.080 39 L CA 1.357 56.102 54.840 -0.160 0.000 0.759 39 L CB -0.248 41.671 42.059 -0.234 0.000 0.914 39 L HN 0.484 nan 8.230 nan 0.000 0.439 40 A N -0.570 122.308 122.820 0.097 0.000 2.317 40 A HA 0.503 4.823 4.320 -0.000 0.000 0.327 40 A C -0.185 177.521 177.584 0.203 0.000 1.178 40 A CA -0.577 51.603 52.037 0.239 0.000 0.817 40 A CB 0.524 19.673 19.000 0.247 0.000 1.189 40 A HN 0.056 nan 8.150 nan 0.000 0.489 41 K N 2.469 122.986 120.400 0.195 0.000 2.118 41 K HA 0.307 4.627 4.320 -0.000 0.000 0.267 41 K C -1.855 174.875 176.600 0.217 0.000 0.991 41 K CA -1.790 54.587 56.287 0.150 0.000 0.916 41 K CB 1.184 33.740 32.500 0.094 0.000 1.041 41 K HN 0.308 nan 8.250 nan 0.000 0.455 42 P HA -0.248 nan 4.420 nan 0.000 0.219 42 P C 0.161 177.423 177.300 -0.064 0.000 1.151 42 P CA 1.479 64.570 63.100 -0.015 0.000 0.850 42 P CB 0.118 31.795 31.700 -0.038 0.000 0.784 43 D N -2.088 118.336 120.400 0.039 0.000 2.395 43 D HA 0.156 4.796 4.640 -0.000 0.000 0.226 43 D C 0.262 176.626 176.300 0.107 0.000 1.146 43 D CA -0.256 53.767 54.000 0.039 0.000 0.830 43 D CB -0.195 40.618 40.800 0.022 0.000 0.958 43 D HN 0.021 nan 8.370 nan 0.000 0.501 44 A N 2.114 125.073 122.820 0.231 0.000 2.354 44 A HA 0.495 4.815 4.320 -0.000 0.000 0.269 44 A C -2.171 175.529 177.584 0.193 0.000 1.109 44 A CA -1.170 50.988 52.037 0.202 0.000 0.800 44 A CB 0.360 19.480 19.000 0.199 0.000 1.045 44 A HN 0.081 nan 8.150 nan 0.000 0.489 45 P HA 0.477 nan 4.420 nan 0.000 0.274 45 P C 0.366 177.592 177.300 -0.125 0.000 1.231 45 P CA 1.036 64.117 63.100 -0.032 0.000 0.790 45 P CB 0.977 32.633 31.700 -0.074 0.000 0.951 46 G N 0.882 109.632 108.800 -0.083 0.000 2.525 46 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.685 46 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.685 46 G C -1.086 173.786 174.900 -0.046 0.000 1.290 46 G CA -0.756 44.262 45.100 -0.135 0.000 0.915 46 G HN 0.684 nan 8.290 nan 0.000 0.548 47 E N 0.497 120.647 120.200 -0.083 0.000 2.166 47 E HA 0.194 4.544 4.350 -0.000 0.000 0.279 47 E C 0.093 176.688 176.600 -0.008 0.000 1.095 47 E CA -0.440 55.953 56.400 -0.012 0.000 0.888 47 E CB -0.002 29.671 29.700 -0.046 0.000 1.041 47 E HN 0.466 nan 8.360 nan 0.000 0.414 48 H N 5.559 124.621 119.070 -0.013 0.000 2.899 48 H HA 0.131 4.687 4.556 -0.000 0.000 0.303 48 H C 0.371 175.731 175.328 0.054 0.000 1.042 48 H CA 0.207 56.272 56.048 0.029 0.000 1.479 48 H CB 0.228 30.015 29.762 0.042 0.000 1.493 48 H HN 0.475 nan 8.280 nan 0.000 0.534 49 I N 1.042 121.691 120.570 0.133 0.000 2.846 49 I HA 0.399 4.569 4.170 -0.000 0.000 0.307 49 I C -1.205 175.003 176.117 0.151 0.000 1.053 49 I CA -1.393 60.003 61.300 0.160 0.000 1.050 49 I CB 2.167 40.312 38.000 0.241 0.000 1.239 49 I HN 0.205 nan 8.210 nan 0.000 0.439 50 L N 5.068 126.363 121.223 0.120 0.000 2.313 50 L HA 0.634 4.974 4.340 -0.000 0.000 0.283 50 L C -1.377 175.530 176.870 0.062 0.000 1.013 50 L CA -0.463 54.389 54.840 0.020 0.000 0.816 50 L CB 1.429 43.477 42.059 -0.019 0.000 1.236 50 L HN 0.628 nan 8.230 nan 0.000 0.419 51 L N 6.267 127.512 121.223 0.037 0.000 2.322 51 L HA 0.654 4.994 4.340 -0.000 0.000 0.281 51 L C -1.087 175.708 176.870 -0.123 0.000 1.014 51 L CA -0.873 54.025 54.840 0.096 0.000 0.815 51 L CB 1.677 43.909 42.059 0.290 0.000 1.247 51 L HN 0.575 nan 8.230 nan 0.000 0.421 52 L N 1.302 122.309 121.223 -0.359 0.000 2.415 52 L HA 1.116 5.456 4.340 -0.000 0.000 0.256 52 L C -0.255 175.980 176.870 -1.057 0.000 1.010 52 L CA -0.604 53.790 54.840 -0.743 0.000 0.826 52 L CB 1.638 43.466 42.059 -0.385 0.000 1.405 52 L HN 0.561 nan 8.230 nan 0.000 0.410 53 G N -0.080 107.841 108.800 -1.465 0.000 2.466 53 G HA2 0.582 4.542 3.960 -0.000 0.000 0.291 53 G HA3 0.582 4.542 3.960 -0.000 0.000 0.291 53 G C -2.178 172.266 174.900 -0.760 0.000 1.460 53 G CA -0.663 43.847 45.100 -0.984 0.000 0.791 53 G HN 0.658 nan 8.290 nan 0.000 0.505 54 Q N -0.923 118.707 119.800 -0.284 0.000 2.377 54 Q HA 0.654 4.994 4.340 -0.000 0.000 0.271 54 Q C -0.953 174.955 176.000 -0.153 0.000 1.077 54 Q CA -0.978 54.680 55.803 -0.242 0.000 0.820 54 Q CB 3.281 31.792 28.738 -0.379 0.000 1.347 54 Q HN 0.396 nan 8.270 nan 0.000 0.444 55 V N 2.311 122.120 119.914 -0.174 0.000 2.370 55 V HA 0.391 4.511 4.120 -0.000 0.000 0.283 55 V C -1.178 174.765 176.094 -0.253 0.000 1.023 55 V CA -0.686 61.575 62.300 -0.065 0.000 0.857 55 V CB 0.334 32.197 31.823 0.068 0.000 0.985 55 V HN 0.617 nan 8.190 nan 0.000 0.443 56 Y N 2.631 122.953 120.300 0.037 0.000 2.409 56 Y HA 0.527 5.077 4.550 -0.000 0.000 0.339 56 Y C 0.502 176.415 175.900 0.023 0.000 1.033 56 Y CA -1.008 57.105 58.100 0.021 0.000 1.094 56 Y CB 1.445 39.901 38.460 -0.007 0.000 1.210 56 Y HN 0.832 nan 8.280 nan 0.000 0.456 57 D N -0.014 120.487 120.400 0.170 0.000 2.507 57 D HA 0.233 4.873 4.640 -0.000 0.000 0.280 57 D C 1.439 177.779 176.300 0.065 0.000 1.219 57 D CA -0.460 53.600 54.000 0.099 0.000 1.085 57 D CB 0.111 40.958 40.800 0.077 0.000 1.134 57 D HN 0.617 nan 8.370 nan 0.000 0.583 58 G N -1.433 107.384 108.800 0.029 0.000 2.559 58 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.216 58 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.216 58 G C 0.761 175.629 174.900 -0.055 0.000 1.126 58 G CA 0.097 45.194 45.100 -0.004 0.000 0.778 58 G HN 0.418 nan 8.290 nan 0.000 0.543 59 N N 0.178 118.814 118.700 -0.107 0.000 2.236 59 N HA 0.128 4.868 4.740 -0.000 0.000 0.196 59 N C 1.573 176.818 175.510 -0.440 0.000 1.114 59 N CA 0.702 53.589 53.050 -0.272 0.000 0.859 59 N CB 0.730 39.027 38.487 -0.316 0.000 0.982 59 N HN 0.327 nan 8.380 nan 0.000 0.493 60 G N 0.743 109.420 108.800 -0.204 0.000 2.143 60 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 60 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 60 G C -0.306 174.660 174.900 0.110 0.000 0.981 60 G CA 0.070 45.114 45.100 -0.093 0.000 0.665 60 G HN 0.546 nan 8.290 nan 0.000 0.528 61 H N -0.783 118.395 119.070 0.181 0.000 2.481 61 H HA 0.588 5.144 4.556 -0.000 0.000 0.339 61 H C 0.931 176.311 175.328 0.088 0.000 1.131 61 H CA -1.061 55.069 56.048 0.136 0.000 1.301 61 H CB 1.107 30.909 29.762 0.066 0.000 1.476 61 H HN 0.170 nan 8.280 nan 0.000 0.529 62 L N 2.496 123.785 121.223 0.111 0.000 2.453 62 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 62 L C -0.267 176.543 176.870 -0.099 0.000 1.182 62 L CA -0.369 54.391 54.840 -0.133 0.000 0.858 62 L CB 0.512 42.466 42.059 -0.175 0.000 1.120 62 L HN 0.373 nan 8.230 nan 0.000 0.474 63 V N 4.939 124.779 119.914 -0.123 0.000 2.304 63 V HA 0.198 4.318 4.120 -0.000 0.000 0.262 63 V C 0.914 176.937 176.094 -0.119 0.000 1.061 63 V CA -0.296 61.955 62.300 -0.082 0.000 0.872 63 V CB 0.628 32.439 31.823 -0.021 0.000 1.077 63 V HN 0.697 nan 8.190 nan 0.000 0.480 64 R N 2.271 122.621 120.500 -0.250 0.000 2.391 64 R HA 0.128 4.468 4.340 -0.000 0.000 0.249 64 R C 0.000 176.166 176.300 -0.224 0.000 0.957 64 R CA 0.244 56.123 56.100 -0.368 0.000 1.093 64 R CB 0.073 29.863 30.300 -0.850 0.000 1.156 64 R HN 0.854 nan 8.270 nan 0.000 0.526 65 D N -1.358 119.029 120.400 -0.022 0.000 2.594 65 D HA -0.029 4.611 4.640 -0.000 0.000 0.256 65 D C 0.070 176.471 176.300 0.169 0.000 1.393 65 D CA -0.422 53.673 54.000 0.158 0.000 0.797 65 D CB 0.030 40.898 40.800 0.112 0.000 1.110 65 D HN -0.026 nan 8.370 nan 0.000 0.495 66 S N -0.173 115.646 115.700 0.199 0.000 2.593 66 S HA 0.547 5.017 4.470 -0.000 0.000 0.269 66 S C -0.355 174.487 174.600 0.403 0.000 1.334 66 S CA -0.737 57.597 58.200 0.223 0.000 1.015 66 S CB 0.868 64.151 63.200 0.138 0.000 0.912 66 S HN 0.219 nan 8.310 nan 0.000 0.541 67 F N 1.561 121.622 119.950 0.186 0.000 2.562 67 F HA 0.687 5.214 4.527 -0.000 0.000 0.319 67 F C -1.916 173.986 175.800 0.169 0.000 1.154 67 F CA -1.292 56.831 58.000 0.205 0.000 0.931 67 F CB 1.118 40.219 39.000 0.168 0.000 1.198 67 F HN 0.540 nan 8.300 nan 0.000 0.444 68 L N 5.244 126.092 121.223 -0.626 0.000 2.365 68 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 68 L C -0.756 175.667 176.870 -0.746 0.000 1.000 68 L CA -0.462 54.038 54.840 -0.567 0.000 0.819 68 L CB 2.115 43.794 42.059 -0.635 0.000 1.284 68 L HN 0.526 nan 8.230 nan 0.000 0.418 69 E N 2.050 122.004 120.200 -0.410 0.000 2.176 69 E HA 0.614 4.964 4.350 -0.000 0.000 0.267 69 E C -1.151 175.332 176.600 -0.194 0.000 0.893 69 E CA -0.766 55.417 56.400 -0.361 0.000 0.761 69 E CB 2.755 32.454 29.700 -0.001 0.000 1.133 69 E HN 0.419 nan 8.360 nan 0.000 0.409 70 V N 0.318 120.050 119.914 -0.303 0.000 2.581 70 V HA 0.612 4.732 4.120 -0.000 0.000 0.303 70 V C -0.845 175.377 176.094 0.214 0.000 1.041 70 V CA -0.851 61.411 62.300 -0.062 0.000 0.907 70 V CB 1.899 33.637 31.823 -0.143 0.000 0.994 70 V HN 0.790 nan 8.190 nan 0.000 0.442 71 W N 5.977 127.351 121.300 0.123 0.000 2.756 71 W HA 0.640 5.300 4.660 0.000 0.000 0.333 71 W C -1.249 175.432 176.519 0.269 0.000 1.025 71 W CA -0.487 57.017 57.345 0.266 0.000 1.246 71 W CB 2.027 31.669 29.460 0.304 0.000 1.358 71 W HN 1.002 nan 8.180 nan 0.000 0.444 72 Q N 3.812 123.523 119.800 -0.148 0.000 2.456 72 Q HA 0.799 5.139 4.340 -0.000 0.000 0.284 72 Q C -1.328 174.317 176.000 -0.592 0.000 1.061 72 Q CA -0.965 54.688 55.803 -0.250 0.000 0.799 72 Q CB 2.126 30.797 28.738 -0.111 0.000 1.445 72 Q HN 0.340 nan 8.270 nan 0.000 0.411 73 A N 1.119 123.392 122.820 -0.911 0.000 2.272 73 A HA 0.498 4.818 4.320 -0.000 0.000 0.275 73 A C -0.421 176.839 177.584 -0.539 0.000 1.096 73 A CA -0.057 51.348 52.037 -1.052 0.000 0.822 73 A CB 0.119 18.426 19.000 -1.156 0.000 1.088 73 A HN 0.886 nan 8.150 nan 0.000 0.495 74 D N -0.203 119.885 120.400 -0.519 0.000 2.425 74 D HA 0.415 5.055 4.640 -0.000 0.000 0.274 74 D C 1.118 177.075 176.300 -0.573 0.000 1.242 74 D CA 0.180 53.725 54.000 -0.759 0.000 1.060 74 D CB 0.030 40.418 40.800 -0.687 0.000 1.112 74 D HN 0.445 nan 8.370 nan 0.000 0.561 75 A N -0.673 121.815 122.820 -0.552 0.000 2.070 75 A HA -0.163 4.156 4.320 -0.000 0.000 0.220 75 A C 1.450 178.869 177.584 -0.275 0.000 1.159 75 A CA 1.050 52.862 52.037 -0.375 0.000 0.656 75 A CB -0.710 18.096 19.000 -0.324 0.000 0.800 75 A HN 0.511 nan 8.150 nan 0.000 0.453 76 N N -0.697 117.846 118.700 -0.261 0.000 2.336 76 N HA 0.176 4.916 4.740 -0.000 0.000 0.189 76 N C 0.968 176.367 175.510 -0.185 0.000 1.113 76 N CA 0.885 53.823 53.050 -0.186 0.000 0.858 76 N CB 0.329 38.728 38.487 -0.146 0.000 0.970 76 N HN 0.596 nan 8.380 nan 0.000 0.471 77 G N 1.086 109.732 108.800 -0.255 0.000 2.182 77 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 77 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 77 G C -0.468 174.275 174.900 -0.261 0.000 1.042 77 G CA -0.113 44.826 45.100 -0.268 0.000 0.775 77 G HN 0.402 nan 8.290 nan 0.000 0.501 78 E N -0.986 119.041 120.200 -0.287 0.000 2.222 78 E HA 0.508 4.858 4.350 -0.000 0.000 0.267 78 E C -0.914 175.522 176.600 -0.273 0.000 0.884 78 E CA -0.984 55.306 56.400 -0.184 0.000 0.764 78 E CB 1.431 31.082 29.700 -0.082 0.000 1.169 78 E HN 0.266 nan 8.360 nan 0.000 0.413 79 Y N 1.834 122.083 120.300 -0.084 0.000 2.404 79 Y HA 0.067 4.617 4.550 0.000 0.000 0.344 79 Y C 0.319 176.210 175.900 -0.015 0.000 0.995 79 Y CA -0.481 57.529 58.100 -0.150 0.000 1.201 79 Y CB 0.870 39.272 38.460 -0.097 0.000 1.151 79 Y HN 0.198 nan 8.280 nan 0.000 0.517 80 Q N 4.140 124.000 119.800 0.100 0.000 2.503 80 Q HA 0.048 4.388 4.340 -0.000 0.000 0.227 80 Q C 0.376 176.562 176.000 0.310 0.000 1.109 80 Q CA -0.224 55.685 55.803 0.177 0.000 0.922 80 Q CB 0.679 29.513 28.738 0.160 0.000 1.249 80 Q HN 0.818 nan 8.270 nan 0.000 0.530 81 D N 0.695 121.332 120.400 0.394 0.000 2.234 81 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 81 D C 0.344 176.821 176.300 0.295 0.000 0.962 81 D CA 0.301 54.580 54.000 0.465 0.000 0.855 81 D CB 0.097 41.105 40.800 0.346 0.000 0.951 81 D HN 0.297 nan 8.370 nan 0.000 0.500 82 A N 0.571 123.518 122.820 0.210 0.000 2.785 82 A HA 0.129 4.449 4.320 -0.000 0.000 0.294 82 A C -0.707 176.973 177.584 0.159 0.000 1.597 82 A CA -0.444 51.687 52.037 0.156 0.000 1.283 82 A CB -1.498 17.564 19.000 0.103 0.000 1.088 82 A HN 0.289 nan 8.150 nan 0.000 0.568 83 Y N 3.288 123.647 120.300 0.098 0.000 2.496 83 Y HA 0.265 4.815 4.550 -0.000 0.000 0.334 83 Y C 0.295 176.241 175.900 0.076 0.000 1.080 83 Y CA 0.837 58.997 58.100 0.100 0.000 1.355 83 Y CB 0.252 38.779 38.460 0.112 0.000 1.193 83 Y HN 0.704 nan 8.280 nan 0.000 0.523 84 N N 5.514 124.004 118.700 -0.349 0.000 2.431 84 N HA 0.127 4.867 4.740 -0.000 0.000 0.275 84 N C -0.338 174.981 175.510 -0.319 0.000 1.091 84 N CA -0.484 52.454 53.050 -0.187 0.000 0.922 84 N CB 1.321 39.770 38.487 -0.064 0.000 1.666 84 N HN 0.817 nan 8.380 nan 0.000 0.484 85 L N 1.859 122.980 121.223 -0.170 0.000 2.465 85 L HA 0.059 4.399 4.340 -0.000 0.000 0.224 85 L C 1.544 178.374 176.870 -0.067 0.000 1.145 85 L CA 0.856 55.626 54.840 -0.116 0.000 0.834 85 L CB 0.067 42.130 42.059 0.006 0.000 0.944 85 L HN 0.579 nan 8.230 nan 0.000 0.451 86 E N -0.362 119.807 120.200 -0.051 0.000 2.358 86 E HA -0.027 4.322 4.350 -0.000 0.000 0.195 86 E C 0.230 176.815 176.600 -0.025 0.000 1.010 86 E CA -0.117 56.270 56.400 -0.023 0.000 0.856 86 E CB 0.166 29.861 29.700 -0.009 0.000 0.795 86 E HN 0.444 nan 8.360 nan 0.000 0.504 87 N N 0.438 119.105 118.700 -0.055 0.000 2.508 87 N HA 0.027 4.767 4.740 -0.000 0.000 0.264 87 N C 0.538 176.044 175.510 -0.008 0.000 1.216 87 N CA 0.197 53.227 53.050 -0.034 0.000 0.943 87 N CB 1.171 39.620 38.487 -0.065 0.000 1.113 87 N HN 0.015 nan 8.380 nan 0.000 0.447 88 A N 1.339 124.185 122.820 0.043 0.000 1.968 88 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 88 A C 0.343 178.024 177.584 0.162 0.000 1.169 88 A CA 1.088 53.179 52.037 0.090 0.000 0.638 88 A CB -0.143 18.913 19.000 0.094 0.000 0.812 88 A HN 0.574 nan 8.150 nan 0.000 0.446 89 F N -0.420 119.509 119.950 -0.035 0.000 2.581 89 F HA 0.538 5.065 4.527 -0.000 0.000 0.311 89 F C -1.498 174.273 175.800 -0.048 0.000 1.113 89 F CA -1.381 56.591 58.000 -0.046 0.000 0.935 89 F CB 1.561 40.519 39.000 -0.070 0.000 1.232 89 F HN -0.058 nan 8.300 nan 0.000 0.445 90 N N 3.056 121.232 118.700 -0.873 0.000 2.346 90 N HA 0.194 4.933 4.740 -0.000 0.000 0.289 90 N C -0.152 174.866 175.510 -0.820 0.000 1.027 90 N CA -0.325 52.394 53.050 -0.551 0.000 0.864 90 N CB 2.225 40.493 38.487 -0.365 0.000 1.370 90 N HN 0.571 nan 8.380 nan 0.000 0.481 91 S N 0.868 116.377 115.700 -0.319 0.000 2.481 91 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 91 S C 0.327 175.001 174.600 0.123 0.000 0.996 91 S CA 0.621 58.683 58.200 -0.230 0.000 0.942 91 S CB -0.078 62.875 63.200 -0.412 0.000 0.768 91 S HN 0.499 nan 8.310 nan 0.000 0.520 92 F N 0.585 120.686 119.950 0.252 0.000 2.483 92 F HA 0.687 5.214 4.527 -0.000 0.000 0.329 92 F C 0.346 176.277 175.800 0.218 0.000 1.064 92 F CA -0.391 57.835 58.000 0.376 0.000 0.986 92 F CB 1.508 40.763 39.000 0.425 0.000 1.218 92 F HN 0.002 nan 8.300 nan 0.000 0.484 93 G N 3.701 112.097 108.800 -0.673 0.000 2.579 93 G HA2 0.506 4.465 3.960 -0.000 0.000 0.292 93 G HA3 0.506 4.465 3.960 -0.000 0.000 0.292 93 G C -2.156 172.286 174.900 -0.762 0.000 1.484 93 G CA -1.162 43.644 45.100 -0.491 0.000 0.813 93 G HN 0.620 nan 8.290 nan 0.000 0.515 94 R N -0.036 120.183 120.500 -0.469 0.000 2.686 94 R HA 0.838 5.178 4.340 -0.000 0.000 0.286 94 R C -1.030 174.895 176.300 -0.626 0.000 0.969 94 R CA -0.766 55.062 56.100 -0.453 0.000 0.898 94 R CB 2.270 32.579 30.300 0.015 0.000 1.183 94 R HN 0.593 nan 8.270 nan 0.000 0.456 95 T N -0.305 113.849 114.554 -0.666 0.000 2.841 95 T HA 0.819 5.169 4.350 -0.000 0.000 0.296 95 T C -1.693 172.842 174.700 -0.274 0.000 1.166 95 T CA -0.407 61.251 62.100 -0.737 0.000 1.007 95 T CB 1.957 70.515 68.868 -0.516 0.000 1.253 95 T HN 0.754 nan 8.240 nan 0.000 0.511 96 A N 1.052 123.877 122.820 0.007 0.000 2.610 96 A HA 0.777 5.097 4.320 -0.000 0.000 0.291 96 A C -0.512 177.229 177.584 0.262 0.000 1.086 96 A CA -0.527 51.666 52.037 0.259 0.000 0.677 96 A CB 1.263 20.540 19.000 0.463 0.000 1.278 96 A HN 1.115 nan 8.150 nan 0.000 0.414 97 T N -0.352 114.362 114.554 0.267 0.000 2.779 97 T HA 0.716 5.066 4.350 -0.000 0.000 0.280 97 T C 0.161 174.962 174.700 0.168 0.000 0.987 97 T CA 0.177 62.399 62.100 0.203 0.000 0.966 97 T CB 0.980 69.951 68.868 0.171 0.000 0.933 97 T HN 1.487 nan 8.240 nan 0.000 0.442 98 T N 0.020 114.645 114.554 0.118 0.000 2.870 98 T HA 0.561 4.910 4.350 -0.000 0.000 0.277 98 T C 0.514 175.269 174.700 0.091 0.000 1.000 98 T CA -0.983 61.209 62.100 0.153 0.000 0.982 98 T CB 0.754 69.708 68.868 0.143 0.000 1.249 98 T HN 0.350 nan 8.240 nan 0.000 0.589 99 F N 0.387 120.400 119.950 0.105 0.000 2.325 99 F HA 0.119 4.645 4.527 -0.000 0.000 0.299 99 F C 1.819 177.656 175.800 0.061 0.000 1.090 99 F CA 0.795 58.842 58.000 0.078 0.000 1.392 99 F CB -0.207 38.839 39.000 0.076 0.000 1.053 99 F HN 0.560 nan 8.300 nan 0.000 0.521 100 D N -0.441 120.096 120.400 0.228 0.000 2.271 100 D HA 0.147 4.787 4.640 -0.000 0.000 0.206 100 D C 0.500 176.861 176.300 0.102 0.000 0.967 100 D CA 0.760 54.847 54.000 0.145 0.000 0.867 100 D CB 0.199 41.074 40.800 0.125 0.000 0.960 100 D HN 0.086 nan 8.370 nan 0.000 0.509 101 A N 0.018 122.895 122.820 0.096 0.000 2.745 101 A HA 0.572 4.892 4.320 -0.000 0.000 0.301 101 A C 1.008 178.620 177.584 0.047 0.000 1.188 101 A CA -0.543 51.537 52.037 0.072 0.000 0.746 101 A CB 0.816 19.875 19.000 0.098 0.000 1.207 101 A HN 0.106 nan 8.150 nan 0.000 0.432 102 G N 0.506 109.307 108.800 0.002 0.000 2.776 102 G HA2 0.173 4.133 3.960 -0.000 0.000 0.209 102 G HA3 0.173 4.133 3.960 -0.000 0.000 0.209 102 G C 0.379 175.251 174.900 -0.046 0.000 1.145 102 G CA 0.592 45.665 45.100 -0.045 0.000 0.791 102 G HN 0.662 nan 8.290 nan 0.000 0.530 103 E N 0.476 120.661 120.200 -0.025 0.000 2.199 103 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 103 E C -0.264 176.343 176.600 0.012 0.000 0.899 103 E CA -1.321 55.026 56.400 -0.089 0.000 0.772 103 E CB 1.150 30.777 29.700 -0.122 0.000 1.155 103 E HN 0.321 nan 8.360 nan 0.000 0.408 104 W N 3.065 124.351 121.300 -0.023 0.000 2.449 104 W HA 0.547 5.207 4.660 0.000 0.000 0.331 104 W C -0.837 175.646 176.519 -0.060 0.000 1.119 104 W CA -0.832 56.490 57.345 -0.038 0.000 1.240 104 W CB 0.641 30.070 29.460 -0.052 0.000 1.251 104 W HN 0.471 nan 8.180 nan 0.000 0.576 105 T N 0.551 115.243 114.554 0.230 0.000 2.907 105 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 105 T C -1.468 173.271 174.700 0.065 0.000 1.043 105 T CA -0.877 61.261 62.100 0.063 0.000 1.003 105 T CB 2.341 71.188 68.868 -0.035 0.000 1.084 105 T HN 0.472 nan 8.240 nan 0.000 0.483 106 L N 2.048 123.252 121.223 -0.031 0.000 2.516 106 L HA 0.419 4.758 4.340 -0.000 0.000 0.267 106 L C -1.232 175.544 176.870 -0.156 0.000 0.957 106 L CA -0.455 54.364 54.840 -0.034 0.000 0.860 106 L CB 1.775 43.913 42.059 0.132 0.000 1.265 106 L HN 0.825 nan 8.230 nan 0.000 0.403 107 H N 3.366 122.470 119.070 0.057 0.000 2.597 107 H HA 0.563 5.119 4.556 -0.000 0.000 0.303 107 H C -0.445 174.937 175.328 0.089 0.000 1.057 107 H CA -0.187 55.914 56.048 0.088 0.000 1.261 107 H CB 1.769 31.585 29.762 0.089 0.000 1.397 107 H HN 0.612 nan 8.280 nan 0.000 0.461 108 T N 1.680 116.340 114.554 0.177 0.000 2.645 108 T HA 0.452 4.802 4.350 -0.000 0.000 0.300 108 T C -0.877 173.843 174.700 0.033 0.000 1.210 108 T CA -0.512 61.689 62.100 0.168 0.000 1.034 108 T CB 1.138 70.115 68.868 0.181 0.000 1.537 108 T HN 0.353 nan 8.240 nan 0.000 0.492 109 V N 0.139 120.032 119.914 -0.035 0.000 2.994 109 V HA 0.724 4.844 4.120 -0.000 0.000 0.318 109 V C -0.117 175.852 176.094 -0.208 0.000 1.085 109 V CA -1.104 61.045 62.300 -0.253 0.000 0.998 109 V CB 1.428 32.956 31.823 -0.491 0.000 1.063 109 V HN 0.955 nan 8.190 nan 0.000 0.447 110 K N 3.668 123.909 120.400 -0.265 0.000 2.383 110 K HA 0.345 4.665 4.320 -0.000 0.000 0.286 110 K C -2.255 174.124 176.600 -0.370 0.000 1.051 110 K CA -1.546 54.506 56.287 -0.393 0.000 0.974 110 K CB 0.694 32.899 32.500 -0.493 0.000 0.968 110 K HN 0.698 nan 8.250 nan 0.000 0.475 111 P HA 0.020 nan 4.420 nan 0.000 0.269 111 P C -0.104 177.014 177.300 -0.304 0.000 1.209 111 P CA -0.250 62.656 63.100 -0.324 0.000 0.776 111 P CB 0.923 32.451 31.700 -0.287 0.000 0.876 112 G N 1.091 109.703 108.800 -0.314 0.000 2.543 112 G HA2 0.390 4.350 3.960 -0.000 0.000 0.290 112 G HA3 0.390 4.350 3.960 -0.000 0.000 0.290 112 G C -0.529 174.253 174.900 -0.198 0.000 1.310 112 G CA -0.639 44.319 45.100 -0.237 0.000 1.025 112 G HN 0.370 nan 8.290 nan 0.000 0.502 113 V N 0.065 119.904 119.914 -0.126 0.000 2.583 113 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 113 V C 0.445 176.506 176.094 -0.056 0.000 1.051 113 V CA -0.329 61.932 62.300 -0.064 0.000 1.010 113 V CB 0.859 32.667 31.823 -0.025 0.000 0.988 113 V HN 0.672 nan 8.190 nan 0.000 0.478 114 V N 2.154 122.066 119.914 -0.002 0.000 2.735 114 V HA 0.677 4.797 4.120 -0.000 0.000 0.310 114 V C -0.393 175.752 176.094 0.085 0.000 1.061 114 V CA -1.108 61.220 62.300 0.047 0.000 0.913 114 V CB 2.035 33.926 31.823 0.113 0.000 1.005 114 V HN 0.720 nan 8.190 nan 0.000 0.428 115 N N 3.109 121.850 118.700 0.067 0.000 2.515 115 N HA 0.322 5.062 4.740 -0.000 0.000 0.279 115 N C -0.082 175.459 175.510 0.052 0.000 1.164 115 N CA -0.365 52.717 53.050 0.053 0.000 0.982 115 N CB 1.264 39.771 38.487 0.033 0.000 1.170 115 N HN 1.006 nan 8.380 nan 0.000 0.474 116 N N -0.102 118.615 118.700 0.029 0.000 2.381 116 N HA 0.150 4.890 4.740 -0.000 0.000 0.289 116 N C 0.773 176.284 175.510 0.001 0.000 1.288 116 N CA -0.313 52.740 53.050 0.005 0.000 0.960 116 N CB -0.302 38.175 38.487 -0.016 0.000 1.116 116 N HN 0.440 nan 8.380 nan 0.000 0.557 117 A N -1.086 121.726 122.820 -0.013 0.000 1.969 117 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 117 A C 1.927 179.509 177.584 -0.003 0.000 1.169 117 A CA 1.714 53.745 52.037 -0.009 0.000 0.635 117 A CB -1.219 17.770 19.000 -0.017 0.000 0.810 117 A HN 0.843 nan 8.150 nan 0.000 0.445 118 A N -1.748 121.069 122.820 -0.004 0.000 2.278 118 A HA 0.425 4.745 4.320 -0.000 0.000 0.212 118 A C 1.749 179.335 177.584 0.003 0.000 1.213 118 A CA 1.100 53.137 52.037 -0.001 0.000 0.840 118 A CB -0.975 18.024 19.000 -0.003 0.000 0.866 118 A HN 1.796 nan 8.150 nan 0.000 0.489 119 G N -1.491 107.313 108.800 0.006 0.000 2.179 119 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 119 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 119 G C 0.238 175.144 174.900 0.011 0.000 0.977 119 G CA 0.227 45.333 45.100 0.010 0.000 0.641 119 G HN 0.844 nan 8.290 nan 0.000 0.533 120 V N 3.182 123.102 119.914 0.010 0.000 2.488 120 V HA 0.400 4.520 4.120 -0.000 0.000 0.277 120 V C -1.191 174.916 176.094 0.021 0.000 1.046 120 V CA -1.280 61.027 62.300 0.012 0.000 0.986 120 V CB 1.218 33.045 31.823 0.007 0.000 0.989 120 V HN 0.254 nan 8.190 nan 0.000 0.475 121 P HA 0.160 nan 4.420 nan 0.000 0.271 121 P C -0.573 176.763 177.300 0.060 0.000 1.226 121 P CA 0.025 63.149 63.100 0.040 0.000 0.765 121 P CB 0.641 32.359 31.700 0.030 0.000 0.835 122 M N 2.433 122.089 119.600 0.093 0.000 2.314 122 M HA 0.437 4.917 4.480 -0.000 0.000 0.342 122 M C 0.848 177.274 176.300 0.210 0.000 1.171 122 M CA -0.687 54.699 55.300 0.144 0.000 1.098 122 M CB 1.491 34.185 32.600 0.157 0.000 1.559 122 M HN 0.334 nan 8.290 nan 0.000 0.459 123 A N 3.388 126.382 122.820 0.291 0.000 2.425 123 A HA 0.380 4.700 4.320 -0.000 0.000 0.242 123 A C -2.390 175.407 177.584 0.355 0.000 1.077 123 A CA -1.132 51.099 52.037 0.324 0.000 0.781 123 A CB -0.778 18.458 19.000 0.393 0.000 1.020 123 A HN 0.466 nan 8.150 nan 0.000 0.494 124 P HA 0.092 nan 4.420 nan 0.000 0.258 124 P C -0.585 176.797 177.300 0.136 0.000 1.187 124 P CA 1.019 64.193 63.100 0.122 0.000 0.767 124 P CB 0.106 31.855 31.700 0.080 0.000 0.770 125 H N 2.592 121.573 119.070 -0.147 0.000 2.985 125 H HA 0.609 5.164 4.556 -0.000 0.000 0.360 125 H C -1.267 173.909 175.328 -0.253 0.000 1.221 125 H CA -1.197 54.578 56.048 -0.455 0.000 1.121 125 H CB 1.234 30.472 29.762 -0.874 0.000 1.854 125 H HN 0.146 nan 8.280 nan 0.000 0.551 126 I N 2.105 122.531 120.570 -0.239 0.000 2.436 126 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 126 I C -0.499 175.629 176.117 0.018 0.000 1.010 126 I CA -0.831 60.400 61.300 -0.115 0.000 1.098 126 I CB 1.748 39.673 38.000 -0.125 0.000 1.266 126 I HN 0.418 nan 8.210 nan 0.000 0.434 127 N N 7.776 126.581 118.700 0.176 0.000 2.422 127 N HA 0.475 5.215 4.740 -0.000 0.000 0.264 127 N C -0.751 174.915 175.510 0.259 0.000 1.063 127 N CA -0.035 53.185 53.050 0.283 0.000 0.959 127 N CB 1.773 40.502 38.487 0.404 0.000 1.087 127 N HN 0.429 nan 8.380 nan 0.000 0.483 128 I N 0.848 121.570 120.570 0.254 0.000 2.474 128 I HA 0.219 4.389 4.170 -0.000 0.000 0.294 128 I C 0.006 176.265 176.117 0.237 0.000 1.005 128 I CA -0.569 60.837 61.300 0.177 0.000 1.113 128 I CB 1.830 39.901 38.000 0.118 0.000 1.289 128 I HN 0.199 nan 8.210 nan 0.000 0.436 129 S N 5.865 121.648 115.700 0.139 0.000 2.478 129 S HA 0.564 5.034 4.470 -0.000 0.000 0.312 129 S C -0.847 173.679 174.600 -0.122 0.000 1.094 129 S CA -0.441 57.772 58.200 0.023 0.000 1.081 129 S CB 1.522 64.797 63.200 0.125 0.000 1.007 129 S HN 0.380 nan 8.310 nan 0.000 0.475 130 L N 4.788 125.846 121.223 -0.274 0.000 2.305 130 L HA 0.744 5.083 4.340 -0.000 0.000 0.284 130 L C -1.779 174.885 176.870 -0.344 0.000 1.013 130 L CA -0.136 54.585 54.840 -0.197 0.000 0.819 130 L CB 0.192 42.189 42.059 -0.104 0.000 1.227 130 L HN 0.492 nan 8.230 nan 0.000 0.417 131 F N 4.289 124.256 119.950 0.028 0.000 2.546 131 F HA 0.943 5.470 4.527 -0.001 0.000 0.320 131 F C 0.329 176.182 175.800 0.088 0.000 1.076 131 F CA -0.061 57.993 58.000 0.089 0.000 0.928 131 F CB 2.038 41.171 39.000 0.221 0.000 1.189 131 F HN 0.750 nan 8.300 nan 0.000 0.465 132 A N 1.468 124.419 122.820 0.219 0.000 2.452 132 A HA 0.596 4.916 4.320 -0.000 0.000 0.294 132 A C -1.320 176.289 177.584 0.041 0.000 1.010 132 A CA -1.312 50.789 52.037 0.105 0.000 0.613 132 A CB 1.052 20.095 19.000 0.070 0.000 1.363 132 A HN 0.830 nan 8.150 nan 0.000 0.463 133 R N 0.229 120.725 120.500 -0.006 0.000 2.590 133 R HA 0.505 4.845 4.340 -0.000 0.000 0.274 133 R C 0.965 177.254 176.300 -0.018 0.000 1.061 133 R CA 0.522 56.604 56.100 -0.030 0.000 1.081 133 R CB 0.310 30.571 30.300 -0.064 0.000 0.984 133 R HN 2.544 nan 8.270 nan 0.000 0.448 134 G N 2.228 111.015 108.800 -0.022 0.000 2.241 134 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 134 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 134 G C 0.063 174.940 174.900 -0.038 0.000 0.998 134 G CA 0.065 45.150 45.100 -0.024 0.000 0.621 134 G HN 0.574 nan 8.290 nan 0.000 0.519 135 I N 2.240 122.787 120.570 -0.037 0.000 2.337 135 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 135 I C 1.108 177.199 176.117 -0.043 0.000 1.041 135 I CA -0.890 60.369 61.300 -0.069 0.000 1.199 135 I CB 1.178 39.121 38.000 -0.096 0.000 1.370 135 I HN -0.020 nan 8.210 nan 0.000 0.470 136 N N 5.228 123.894 118.700 -0.055 0.000 2.142 136 N HA 0.009 4.749 4.740 -0.000 0.000 0.186 136 N C 0.356 175.850 175.510 -0.026 0.000 1.023 136 N CA 1.316 54.346 53.050 -0.033 0.000 0.852 136 N CB 0.494 38.956 38.487 -0.042 0.000 0.998 136 N HN 0.500 nan 8.380 nan 0.000 0.424 137 I N 1.645 122.163 120.570 -0.087 0.000 2.533 137 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 137 I C -0.271 175.681 176.117 -0.274 0.000 1.056 137 I CA -0.905 60.321 61.300 -0.124 0.000 1.057 137 I CB 1.357 39.253 38.000 -0.174 0.000 1.240 137 I HN 0.144 nan 8.210 nan 0.000 0.423 138 H N 6.698 125.532 119.070 -0.394 0.000 3.016 138 H HA 0.126 4.682 4.556 -0.000 0.000 0.345 138 H C -1.313 173.600 175.328 -0.692 0.000 1.066 138 H CA -0.118 55.497 56.048 -0.721 0.000 1.390 138 H CB 0.324 29.263 29.762 -1.372 0.000 1.344 138 H HN 0.496 nan 8.280 nan 0.000 0.605 139 L N 3.511 124.357 121.223 -0.627 0.000 2.295 139 L HA 0.233 4.572 4.340 -0.000 0.000 0.285 139 L C 0.450 177.121 176.870 -0.330 0.000 1.035 139 L CA -0.578 53.901 54.840 -0.602 0.000 0.806 139 L CB 0.896 42.382 42.059 -0.955 0.000 1.214 139 L HN 0.562 nan 8.230 nan 0.000 0.426 140 H N 1.498 120.570 119.070 0.004 0.000 2.458 140 H HA 0.494 5.050 4.556 -0.000 0.000 0.330 140 H C -0.357 175.261 175.328 0.484 0.000 1.111 140 H CA -0.150 56.049 56.048 0.251 0.000 1.245 140 H CB 2.302 32.190 29.762 0.210 0.000 1.456 140 H HN 0.525 nan 8.280 nan 0.000 0.488 141 T N 2.027 116.960 114.554 0.632 0.000 2.754 141 T HA 0.510 4.859 4.350 -0.000 0.000 0.296 141 T C -0.977 174.042 174.700 0.532 0.000 1.205 141 T CA -0.767 61.658 62.100 0.542 0.000 1.009 141 T CB 1.869 70.960 68.868 0.372 0.000 1.368 141 T HN 0.617 nan 8.240 nan 0.000 0.509 142 R N 0.979 121.763 120.500 0.473 0.000 2.686 142 R HA 0.613 4.953 4.340 -0.000 0.000 0.283 142 R C -1.320 174.905 176.300 -0.126 0.000 0.978 142 R CA -0.806 55.408 56.100 0.189 0.000 0.897 142 R CB 2.059 32.467 30.300 0.179 0.000 1.192 142 R HN 0.519 nan 8.270 nan 0.000 0.457 143 L N 3.582 124.493 121.223 -0.519 0.000 2.276 143 L HA 0.469 4.809 4.340 -0.000 0.000 0.286 143 L C -1.406 174.906 176.870 -0.930 0.000 1.024 143 L CA -0.473 53.743 54.840 -1.041 0.000 0.826 143 L CB 0.394 41.783 42.059 -1.116 0.000 1.211 143 L HN 0.581 nan 8.230 nan 0.000 0.422 144 Y N 3.697 123.606 120.300 -0.652 0.000 2.568 144 Y HA 0.545 5.095 4.550 -0.000 0.000 0.327 144 Y C -0.470 174.982 175.900 -0.746 0.000 1.163 144 Y CA -0.275 57.508 58.100 -0.528 0.000 1.219 144 Y CB 1.586 39.951 38.460 -0.159 0.000 1.308 144 Y HN 0.362 nan 8.280 nan 0.000 0.503 145 F N 0.383 120.354 119.950 0.035 0.000 2.480 145 F HA 0.226 4.753 4.527 -0.000 0.000 0.329 145 F C 0.878 176.731 175.800 0.088 0.000 1.091 145 F CA -1.134 56.830 58.000 -0.059 0.000 0.972 145 F CB 1.092 39.912 39.000 -0.301 0.000 1.150 145 F HN 0.540 nan 8.300 nan 0.000 0.467 146 D N -0.168 120.434 120.400 0.336 0.000 2.269 146 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 146 D C 0.932 177.357 176.300 0.209 0.000 0.963 146 D CA 1.071 55.214 54.000 0.239 0.000 0.864 146 D CB -0.500 40.425 40.800 0.208 0.000 0.936 146 D HN 0.581 nan 8.370 nan 0.000 0.505 147 D N 0.083 120.640 120.400 0.262 0.000 2.328 147 D HA -0.073 4.567 4.640 -0.000 0.000 0.226 147 D C 0.370 176.747 176.300 0.129 0.000 1.066 147 D CA 0.108 54.213 54.000 0.175 0.000 0.861 147 D CB -0.202 40.706 40.800 0.180 0.000 0.912 147 D HN 0.133 nan 8.370 nan 0.000 0.521 148 E N 0.284 120.575 120.200 0.153 0.000 2.815 148 E HA 0.316 4.666 4.350 -0.000 0.000 0.211 148 E C 1.138 177.799 176.600 0.103 0.000 1.004 148 E CA -0.299 56.174 56.400 0.121 0.000 1.173 148 E CB 0.942 30.740 29.700 0.164 0.000 1.163 148 E HN 0.279 nan 8.360 nan 0.000 0.449 149 A N 0.665 123.535 122.820 0.082 0.000 1.917 149 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 149 A C 2.107 179.713 177.584 0.036 0.000 1.182 149 A CA 1.558 53.628 52.037 0.055 0.000 0.633 149 A CB -0.188 18.840 19.000 0.047 0.000 0.819 149 A HN 0.256 nan 8.150 nan 0.000 0.448 150 Q N -1.079 118.742 119.800 0.035 0.000 2.079 150 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 150 Q C 2.387 178.402 176.000 0.026 0.000 0.974 150 Q CA 1.382 57.200 55.803 0.024 0.000 0.840 150 Q CB -0.320 28.431 28.738 0.021 0.000 0.898 150 Q HN 0.702 nan 8.270 nan 0.000 0.430 151 A N 0.884 123.729 122.820 0.042 0.000 1.968 151 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 151 A C 1.629 179.243 177.584 0.050 0.000 1.169 151 A CA 1.107 53.176 52.037 0.054 0.000 0.638 151 A CB -0.229 18.817 19.000 0.077 0.000 0.812 151 A HN 0.261 nan 8.150 nan 0.000 0.446 152 N N 0.662 119.384 118.700 0.037 0.000 2.270 152 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 152 N C 1.688 177.153 175.510 -0.076 0.000 1.016 152 N CA 1.342 54.368 53.050 -0.041 0.000 0.870 152 N CB -0.431 38.030 38.487 -0.043 0.000 0.979 152 N HN 0.460 nan 8.380 nan 0.000 0.431 153 A N 0.646 123.447 122.820 -0.032 0.000 2.067 153 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 153 A C 1.925 179.493 177.584 -0.026 0.000 1.156 153 A CA 1.009 53.027 52.037 -0.031 0.000 0.683 153 A CB 0.058 19.050 19.000 -0.013 0.000 0.808 153 A HN 0.031 nan 8.150 nan 0.000 0.455 154 K N -1.063 119.329 120.400 -0.014 0.000 2.361 154 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 154 K C 0.335 176.932 176.600 -0.005 0.000 1.032 154 K CA -0.038 56.245 56.287 -0.005 0.000 1.048 154 K CB -0.506 31.998 32.500 0.007 0.000 0.842 154 K HN 0.431 nan 8.250 nan 0.000 0.526 155 C N 4.619 123.910 119.300 -0.014 0.000 2.633 155 C HA 0.062 4.522 4.460 -0.000 0.000 0.415 155 C C -0.669 174.307 174.990 -0.024 0.000 1.393 155 C CA -1.463 57.552 59.018 -0.005 0.000 1.700 155 C CB 0.348 28.075 27.740 -0.022 0.000 2.541 155 C HN 0.294 nan 8.230 nan 0.000 0.603 156 P HA -0.073 nan 4.420 nan 0.000 0.221 156 P C 1.417 178.698 177.300 -0.032 0.000 1.150 156 P CA 1.334 64.422 63.100 -0.019 0.000 0.800 156 P CB 0.117 31.808 31.700 -0.015 0.000 0.787 157 V N -0.129 119.757 119.914 -0.046 0.000 2.446 157 V HA -0.125 3.995 4.120 -0.000 0.000 0.244 157 V C 2.562 178.645 176.094 -0.019 0.000 1.039 157 V CA 1.043 63.299 62.300 -0.075 0.000 1.045 157 V CB -1.064 30.660 31.823 -0.166 0.000 0.681 157 V HN 0.008 nan 8.190 nan 0.000 0.459 158 L N 0.580 121.763 121.223 -0.066 0.000 2.141 158 L HA 0.005 4.344 4.340 -0.000 0.000 0.209 158 L C 1.945 178.780 176.870 -0.059 0.000 1.094 158 L CA 1.662 56.426 54.840 -0.126 0.000 0.763 158 L CB -0.925 40.896 42.059 -0.396 0.000 0.908 158 L HN 0.313 nan 8.230 nan 0.000 0.437 159 N N -0.892 117.781 118.700 -0.045 0.000 2.461 159 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 159 N C 1.589 177.101 175.510 0.002 0.000 1.134 159 N CA 0.415 53.451 53.050 -0.023 0.000 0.878 159 N CB 0.185 38.657 38.487 -0.024 0.000 0.972 159 N HN 0.378 nan 8.380 nan 0.000 0.456 160 L N 0.361 121.597 121.223 0.023 0.000 2.492 160 L HA 0.181 4.521 4.340 -0.000 0.000 0.223 160 L C 0.401 177.311 176.870 0.067 0.000 1.132 160 L CA 0.256 55.123 54.840 0.045 0.000 0.850 160 L CB 0.123 42.217 42.059 0.058 0.000 0.966 160 L HN -0.020 nan 8.230 nan 0.000 0.454 161 I N 0.183 120.793 120.570 0.067 0.000 2.322 161 I HA -0.010 4.160 4.170 -0.000 0.000 0.292 161 I C 1.257 177.386 176.117 0.021 0.000 1.060 161 I CA -0.058 61.275 61.300 0.055 0.000 1.309 161 I CB 0.985 39.014 38.000 0.050 0.000 1.415 161 I HN 0.139 nan 8.210 nan 0.000 0.492 162 E N 4.095 124.306 120.200 0.018 0.000 2.065 162 E HA -0.205 4.144 4.350 -0.000 0.000 0.201 162 E C 0.265 176.864 176.600 -0.002 0.000 1.016 162 E CA 1.154 57.558 56.400 0.008 0.000 0.818 162 E CB 0.080 29.785 29.700 0.008 0.000 0.749 162 E HN 0.569 nan 8.360 nan 0.000 0.453 163 Q N 0.379 120.175 119.800 -0.006 0.000 2.303 163 Q HA 0.099 4.439 4.340 -0.000 0.000 0.257 163 Q C -1.750 174.239 176.000 -0.018 0.000 0.941 163 Q CA -1.843 53.952 55.803 -0.013 0.000 0.931 163 Q CB 1.130 29.859 28.738 -0.015 0.000 1.215 163 Q HN 0.111 nan 8.270 nan 0.000 0.437 164 P HA -0.177 nan 4.420 nan 0.000 0.221 164 P C 0.441 177.726 177.300 -0.024 0.000 1.145 164 P CA 1.206 64.292 63.100 -0.022 0.000 0.795 164 P CB 0.627 32.316 31.700 -0.019 0.000 0.775 165 Q N -0.476 119.310 119.800 -0.023 0.000 2.245 165 Q HA 0.011 4.351 4.340 -0.000 0.000 0.201 165 Q C 2.354 178.334 176.000 -0.033 0.000 0.955 165 Q CA 1.064 56.852 55.803 -0.025 0.000 0.870 165 Q CB -0.377 28.347 28.738 -0.025 0.000 0.945 165 Q HN 0.282 nan 8.270 nan 0.000 0.461 166 R N -0.071 120.407 120.500 -0.037 0.000 2.200 166 R HA 0.105 4.445 4.340 -0.000 0.000 0.208 166 R C 1.866 178.136 176.300 -0.049 0.000 1.033 166 R CA 0.454 56.523 56.100 -0.052 0.000 1.000 166 R CB 0.091 30.357 30.300 -0.056 0.000 0.906 166 R HN 0.194 nan 8.270 nan 0.000 0.462 167 R N 0.872 121.350 120.500 -0.038 0.000 2.148 167 R HA -0.086 4.253 4.340 -0.000 0.000 0.227 167 R C 1.709 177.994 176.300 -0.026 0.000 1.103 167 R CA 1.029 57.104 56.100 -0.042 0.000 0.983 167 R CB -0.035 30.227 30.300 -0.062 0.000 0.874 167 R HN 0.340 nan 8.270 nan 0.000 0.451 168 E N 0.067 120.257 120.200 -0.016 0.000 2.204 168 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 168 E C 1.832 178.454 176.600 0.037 0.000 0.990 168 E CA 1.623 58.028 56.400 0.009 0.000 0.821 168 E CB -0.059 29.641 29.700 -0.000 0.000 0.750 168 E HN 0.430 nan 8.360 nan 0.000 0.477 169 T N -0.999 113.562 114.554 0.012 0.000 3.035 169 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 169 T C 1.674 176.457 174.700 0.139 0.000 1.109 169 T CA 0.530 62.633 62.100 0.006 0.000 1.119 169 T CB -0.068 68.748 68.868 -0.088 0.000 0.900 169 T HN 0.089 nan 8.240 nan 0.000 0.503 170 L N -0.033 121.310 121.223 0.200 0.000 2.607 170 L HA 0.466 4.806 4.340 -0.000 0.000 0.228 170 L C 0.431 177.504 176.870 0.338 0.000 1.123 170 L CA -0.073 54.998 54.840 0.386 0.000 0.890 170 L CB 0.034 42.284 42.059 0.319 0.000 1.103 170 L HN 0.273 nan 8.230 nan 0.000 0.468 171 I N 1.000 121.718 120.570 0.248 0.000 2.304 171 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 171 I C 0.598 176.849 176.117 0.224 0.000 1.018 171 I CA -0.343 61.057 61.300 0.168 0.000 1.260 171 I CB 1.393 39.459 38.000 0.110 0.000 1.390 171 I HN -0.037 nan 8.210 nan 0.000 0.475 172 A N 5.564 128.467 122.820 0.140 0.000 2.409 172 A HA 0.588 4.908 4.320 -0.000 0.000 0.262 172 A C 0.381 178.150 177.584 0.309 0.000 1.113 172 A CA -0.491 51.694 52.037 0.247 0.000 0.790 172 A CB 0.219 19.258 19.000 0.065 0.000 1.046 172 A HN 0.732 nan 8.150 nan 0.000 0.496 173 K N 2.599 123.166 120.400 0.278 0.000 2.234 173 K HA 0.420 4.740 4.320 -0.000 0.000 0.282 173 K C 0.213 176.942 176.600 0.214 0.000 1.039 173 K CA -0.475 55.944 56.287 0.221 0.000 0.928 173 K CB 0.368 32.943 32.500 0.126 0.000 1.039 173 K HN 0.892 nan 8.250 nan 0.000 0.470 174 R N 1.262 121.846 120.500 0.140 0.000 2.442 174 R HA 0.415 4.755 4.340 -0.000 0.000 0.291 174 R C 0.043 176.270 176.300 -0.122 0.000 1.069 174 R CA 0.381 56.390 56.100 -0.153 0.000 1.022 174 R CB -0.290 29.905 30.300 -0.175 0.000 0.976 174 R HN 0.998 nan 8.270 nan 0.000 0.443 175 C N 0.698 119.887 119.300 -0.184 0.000 3.311 175 C HA 0.651 5.111 4.460 -0.000 0.000 0.366 175 C C -1.224 173.689 174.990 -0.128 0.000 1.694 175 C CA -1.010 57.944 59.018 -0.108 0.000 1.244 175 C CB 1.635 29.341 27.740 -0.057 0.000 2.038 175 C HN 0.808 nan 8.230 nan 0.000 0.436 176 E N -0.006 120.146 120.200 -0.079 0.000 2.246 176 E HA 0.628 4.978 4.350 -0.000 0.000 0.266 176 E C -1.557 175.018 176.600 -0.040 0.000 0.880 176 E CA -0.418 55.943 56.400 -0.064 0.000 0.762 176 E CB 2.297 31.966 29.700 -0.051 0.000 1.180 176 E HN 0.552 nan 8.360 nan 0.000 0.416 177 V N 3.901 123.796 119.914 -0.031 0.000 2.350 177 V HA 0.162 4.282 4.120 -0.000 0.000 0.285 177 V C -0.096 175.998 176.094 0.000 0.000 1.014 177 V CA -0.609 61.681 62.300 -0.016 0.000 0.831 177 V CB 1.300 33.112 31.823 -0.019 0.000 1.000 177 V HN 0.868 nan 8.190 nan 0.000 0.433 178 D N 4.506 124.908 120.400 0.002 0.000 2.689 178 D HA -0.190 4.450 4.640 -0.000 0.000 0.237 178 D C 1.225 177.530 176.300 0.008 0.000 1.148 178 D CA 1.311 55.317 54.000 0.009 0.000 0.656 178 D CB -0.622 40.190 40.800 0.021 0.000 1.050 178 D HN 1.383 nan 8.370 nan 0.000 0.426 179 G N 0.220 109.020 108.800 -0.001 0.000 2.198 179 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 179 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 179 G C 0.150 175.049 174.900 -0.002 0.000 1.025 179 G CA 1.076 46.173 45.100 -0.004 0.000 0.769 179 G HN 0.578 nan 8.290 nan 0.000 0.507 180 K N 0.045 120.444 120.400 -0.001 0.000 2.426 180 K HA 0.673 4.993 4.320 -0.000 0.000 0.251 180 K C 0.328 176.920 176.600 -0.015 0.000 0.941 180 K CA -0.370 55.922 56.287 0.008 0.000 0.808 180 K CB 1.139 33.660 32.500 0.036 0.000 1.265 180 K HN 0.002 nan 8.250 nan 0.000 0.432 181 T N 2.276 116.819 114.554 -0.018 0.000 2.853 181 T HA 0.488 4.837 4.350 -0.000 0.000 0.298 181 T C -0.489 174.169 174.700 -0.071 0.000 0.978 181 T CA 0.225 62.282 62.100 -0.073 0.000 1.152 181 T CB 0.473 69.310 68.868 -0.052 0.000 0.914 181 T HN 0.612 nan 8.240 nan 0.000 0.539 182 A N 3.396 126.112 122.820 -0.174 0.000 2.566 182 A HA 0.805 5.124 4.320 -0.000 0.000 0.292 182 A C -1.850 175.577 177.584 -0.262 0.000 1.112 182 A CA -0.870 51.104 52.037 -0.106 0.000 0.707 182 A CB 1.388 20.357 19.000 -0.052 0.000 1.302 182 A HN 0.746 nan 8.150 nan 0.000 0.409 183 Y N -0.235 120.111 120.300 0.076 0.000 2.442 183 Y HA 0.636 5.186 4.550 -0.000 0.000 0.344 183 Y C 0.242 176.178 175.900 0.061 0.000 0.976 183 Y CA -0.434 57.735 58.100 0.115 0.000 1.040 183 Y CB 2.187 40.789 38.460 0.236 0.000 1.228 183 Y HN 0.766 nan 8.280 nan 0.000 0.451 184 R N 3.200 123.826 120.500 0.210 0.000 2.295 184 R HA 0.485 4.825 4.340 -0.000 0.000 0.324 184 R C -2.003 174.433 176.300 0.227 0.000 0.968 184 R CA -0.513 55.653 56.100 0.110 0.000 0.837 184 R CB 0.549 30.872 30.300 0.039 0.000 1.133 184 R HN 0.620 nan 8.270 nan 0.000 0.450 185 F N 4.786 124.729 119.950 -0.012 0.000 2.532 185 F HA 0.354 4.881 4.527 -0.000 0.000 0.365 185 F C -1.109 174.760 175.800 0.116 0.000 1.112 185 F CA -1.097 56.954 58.000 0.084 0.000 1.082 185 F CB 0.918 40.027 39.000 0.181 0.000 1.319 185 F HN 0.492 nan 8.300 nan 0.000 0.457 186 D N 6.163 126.445 120.400 -0.197 0.000 2.210 186 D HA 0.400 5.040 4.640 -0.000 0.000 0.249 186 D C -0.096 175.999 176.300 -0.342 0.000 1.062 186 D CA 0.179 54.102 54.000 -0.129 0.000 0.891 186 D CB 2.210 43.053 40.800 0.073 0.000 1.186 186 D HN 0.404 nan 8.370 nan 0.000 0.432 187 I N 2.112 122.607 120.570 -0.124 0.000 2.362 187 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 187 I C 0.353 176.526 176.117 0.093 0.000 0.994 187 I CA -0.633 60.597 61.300 -0.116 0.000 1.158 187 I CB 1.256 39.268 38.000 0.020 0.000 1.315 187 I HN -0.047 nan 8.210 nan 0.000 0.451 188 R N 6.417 126.941 120.500 0.040 0.000 2.275 188 R HA 0.437 4.777 4.340 -0.000 0.000 0.326 188 R C 0.727 177.115 176.300 0.147 0.000 0.973 188 R CA -0.439 55.720 56.100 0.098 0.000 0.854 188 R CB 1.340 31.635 30.300 -0.008 0.000 1.156 188 R HN 0.686 nan 8.270 nan 0.000 0.487 189 I N 0.801 121.502 120.570 0.218 0.000 2.315 189 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 189 I C 1.015 177.260 176.117 0.214 0.000 1.117 189 I CA 1.383 62.853 61.300 0.283 0.000 1.404 189 I CB 0.052 38.120 38.000 0.114 0.000 1.071 189 I HN 0.498 nan 8.210 nan 0.000 0.419 190 Q N -0.109 119.759 119.800 0.113 0.000 2.340 190 Q HA 0.474 4.814 4.340 -0.000 0.000 0.276 190 Q C -0.364 175.649 176.000 0.022 0.000 1.048 190 Q CA 0.136 55.977 55.803 0.063 0.000 0.832 190 Q CB 2.246 31.006 28.738 0.038 0.000 1.373 190 Q HN 0.295 nan 8.270 nan 0.000 0.409 191 G N 2.454 111.256 108.800 0.005 0.000 2.464 191 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 191 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 191 G C -0.879 174.000 174.900 -0.036 0.000 1.186 191 G CA -0.192 44.896 45.100 -0.020 0.000 1.010 191 G HN 0.683 nan 8.290 nan 0.000 0.585 192 E N 1.718 121.887 120.200 -0.052 0.000 2.292 192 E HA 0.400 4.750 4.350 -0.000 0.000 0.265 192 E C 1.213 177.767 176.600 -0.077 0.000 1.093 192 E CA 1.172 57.535 56.400 -0.062 0.000 0.922 192 E CB -0.447 29.211 29.700 -0.070 0.000 1.001 192 E HN 2.276 nan 8.360 nan 0.000 0.444 193 G N 4.064 112.821 108.800 -0.072 0.000 2.182 193 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.248 193 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.248 193 G C 0.070 174.913 174.900 -0.095 0.000 1.042 193 G CA 0.367 45.417 45.100 -0.083 0.000 0.775 193 G HN 0.659 nan 8.290 nan 0.000 0.501 194 E N 0.867 121.017 120.200 -0.082 0.000 2.465 194 E HA 0.271 4.621 4.350 -0.000 0.000 0.260 194 E C 0.717 177.203 176.600 -0.191 0.000 0.980 194 E CA 0.412 56.760 56.400 -0.087 0.000 0.927 194 E CB 0.260 29.937 29.700 -0.038 0.000 0.934 194 E HN 0.257 nan 8.360 nan 0.000 0.459 195 T N 3.389 117.756 114.554 -0.311 0.000 2.901 195 T HA 0.083 4.432 4.350 -0.000 0.000 0.301 195 T C -0.093 174.073 174.700 -0.890 0.000 1.012 195 T CA -0.665 61.100 62.100 -0.559 0.000 1.135 195 T CB 0.908 69.393 68.868 -0.639 0.000 0.936 195 T HN 0.256 nan 8.240 nan 0.000 0.539 196 V N 4.652 124.178 119.914 -0.645 0.000 2.479 196 V HA 0.194 4.314 4.120 -0.000 0.000 0.281 196 V C -0.227 175.299 176.094 -0.948 0.000 1.031 196 V CA 0.137 62.052 62.300 -0.642 0.000 1.038 196 V CB -0.678 30.866 31.823 -0.465 0.000 0.981 196 V HN 0.619 nan 8.190 nan 0.000 0.478 197 F N 4.778 124.491 119.950 -0.396 0.000 2.492 197 F HA 0.707 5.234 4.527 -0.000 0.000 0.327 197 F C -0.071 175.499 175.800 -0.383 0.000 1.079 197 F CA -0.914 56.880 58.000 -0.343 0.000 0.967 197 F CB 1.363 40.274 39.000 -0.149 0.000 1.169 197 F HN 0.259 nan 8.300 nan 0.000 0.472 198 F N 0.480 120.618 119.950 0.314 0.000 2.497 198 F HA 0.489 5.015 4.527 -0.001 0.000 0.331 198 F C -0.235 175.596 175.800 0.052 0.000 1.060 198 F CA -0.989 57.140 58.000 0.214 0.000 0.989 198 F CB 1.163 40.365 39.000 0.337 0.000 1.245 198 F HN 0.255 nan 8.300 nan 0.000 0.486 199 D N 0.765 121.318 120.400 0.255 0.000 2.787 199 D HA 0.556 5.196 4.640 -0.000 0.000 0.246 199 D C -1.260 175.078 176.300 0.063 0.000 1.150 199 D CA -0.204 53.781 54.000 -0.025 0.000 0.864 199 D CB 1.153 41.967 40.800 0.023 0.000 1.481 199 D HN 0.298 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.932 119.950 -0.030 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 200 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574