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 1n9k_1_B DATA FIRST_RESID 4 DATA SEQUENCE SPLNPGTNVA RLAEQAPIHW VSVAQIENSL AGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTF SPESEDYLKN PVFWEKMNNG WDEFSIPKEV ARQLIDMHVR DATA SEQUENCE RGDAIFFVTG RSPTKTETVS KTLADNFHIP ATNMNPVIFA GDKPGQNTKS DATA SEQUENCE QWLQDKNIRI FYGDSDNDIT AARDVGARGI RILRASNSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.005 0.000 1.055 4 S CA 0.000 58.203 58.200 0.006 0.000 1.107 4 S CB 0.000 63.204 63.200 0.006 0.000 0.593 5 P HA 0.270 nan 4.420 nan 0.000 0.268 5 P C 0.811 178.113 177.300 0.003 0.000 1.205 5 P CA -0.561 62.541 63.100 0.004 0.000 0.771 5 P CB 0.485 32.187 31.700 0.004 0.000 0.858 6 L N 1.674 122.898 121.223 0.003 0.000 2.083 6 L HA -0.062 4.278 4.340 0.001 0.000 0.209 6 L C 0.518 177.389 176.870 0.002 0.000 1.083 6 L CA 1.626 56.467 54.840 0.002 0.000 0.752 6 L CB -0.306 41.755 42.059 0.002 0.000 0.899 6 L HN 0.397 nan 8.230 nan 0.000 0.433 7 N N -0.099 118.603 118.700 0.002 0.000 2.746 7 N HA 0.265 5.006 4.740 0.001 0.000 0.250 7 N C -1.806 173.706 175.510 0.002 0.000 1.146 7 N CA -0.687 52.364 53.050 0.002 0.000 0.828 7 N CB 1.062 39.550 38.487 0.001 0.000 1.158 7 N HN 0.182 nan 8.380 nan 0.000 0.519 8 P HA 0.074 nan 4.420 nan 0.000 0.229 8 P C 0.816 178.118 177.300 0.003 0.000 1.160 8 P CA 0.583 63.685 63.100 0.003 0.000 0.777 8 P CB 0.543 32.246 31.700 0.004 0.000 0.814 9 G N -0.787 108.014 108.800 0.003 0.000 2.806 9 G HA2 -0.092 3.869 3.960 0.001 0.000 0.236 9 G HA3 -0.092 3.869 3.960 0.001 0.000 0.236 9 G C -0.423 174.478 174.900 0.003 0.000 1.387 9 G CA 0.012 45.113 45.100 0.003 0.000 0.884 9 G HN 0.613 nan 8.290 nan 0.000 0.560 10 T N -1.047 113.509 114.554 0.003 0.000 2.648 10 T HA 0.677 5.027 4.350 0.001 0.000 0.304 10 T C -0.733 173.970 174.700 0.004 0.000 1.312 10 T CA 0.535 62.638 62.100 0.004 0.000 1.023 10 T CB 1.436 70.306 68.868 0.004 0.000 1.612 10 T HN 2.068 nan 8.240 nan 0.000 0.487 11 N N -0.923 117.780 118.700 0.005 0.000 2.825 11 N HA 0.420 5.160 4.740 0.001 0.000 0.253 11 N C 0.010 175.523 175.510 0.005 0.000 1.426 11 N CA -0.663 52.390 53.050 0.005 0.000 0.851 11 N CB 1.164 39.654 38.487 0.005 0.000 1.470 11 N HN 0.298 nan 8.380 nan 0.000 0.517 12 V N -0.021 119.896 119.914 0.005 0.000 3.217 12 V HA 0.094 4.215 4.120 0.001 0.000 0.264 12 V C 1.950 178.049 176.094 0.007 0.000 1.135 12 V CA 1.826 64.130 62.300 0.005 0.000 1.142 12 V CB -1.166 30.660 31.823 0.004 0.000 0.754 12 V HN 0.840 nan 8.190 nan 0.000 0.484 13 A N 0.571 123.396 122.820 0.008 0.000 1.877 13 A HA -0.167 4.153 4.320 0.001 0.000 0.216 13 A C 2.301 179.892 177.584 0.012 0.000 1.186 13 A CA 1.544 53.587 52.037 0.010 0.000 0.620 13 A CB -0.433 18.572 19.000 0.009 0.000 0.822 13 A HN 0.514 nan 8.150 nan 0.000 0.443 14 R N -0.334 120.173 120.500 0.011 0.000 2.090 14 R HA 0.035 4.376 4.340 0.001 0.000 0.228 14 R C 2.043 178.352 176.300 0.014 0.000 1.110 14 R CA 1.056 57.164 56.100 0.013 0.000 0.973 14 R CB -0.816 29.490 30.300 0.011 0.000 0.869 14 R HN 0.541 nan 8.270 nan 0.000 0.440 15 L N 0.414 121.643 121.223 0.011 0.000 2.083 15 L HA -0.095 4.245 4.340 0.001 0.000 0.209 15 L C 2.351 179.228 176.870 0.011 0.000 1.083 15 L CA 1.372 56.218 54.840 0.009 0.000 0.752 15 L CB -0.431 41.632 42.059 0.006 0.000 0.899 15 L HN 0.167 nan 8.230 nan 0.000 0.433 16 A N -1.068 121.760 122.820 0.013 0.000 2.238 16 A HA -0.006 4.314 4.320 0.001 0.000 0.210 16 A C 0.977 178.575 177.584 0.024 0.000 1.179 16 A CA -0.258 51.788 52.037 0.015 0.000 0.827 16 A CB -0.228 18.780 19.000 0.013 0.000 0.856 16 A HN 0.340 nan 8.150 nan 0.000 0.488 17 E N 1.156 121.371 120.200 0.025 0.000 2.465 17 E HA 0.072 4.422 4.350 0.001 0.000 0.260 17 E C -0.621 176.008 176.600 0.048 0.000 0.980 17 E CA 0.219 56.638 56.400 0.032 0.000 0.927 17 E CB 0.297 30.014 29.700 0.028 0.000 0.934 17 E HN 0.305 nan 8.360 nan 0.000 0.459 18 Q N 1.745 121.579 119.800 0.058 0.000 2.337 18 Q HA 0.450 4.791 4.340 0.001 0.000 0.266 18 Q C -0.846 175.206 176.000 0.088 0.000 1.023 18 Q CA -0.730 55.129 55.803 0.093 0.000 0.829 18 Q CB 2.070 30.873 28.738 0.109 0.000 1.306 18 Q HN 0.634 nan 8.270 nan 0.000 0.449 19 A N 3.791 126.678 122.820 0.111 0.000 2.371 19 A HA 0.460 4.780 4.320 0.001 0.000 0.257 19 A C -1.866 175.752 177.584 0.056 0.000 1.089 19 A CA -1.029 51.048 52.037 0.067 0.000 0.794 19 A CB -0.189 18.846 19.000 0.058 0.000 1.029 19 A HN 0.439 nan 8.150 nan 0.000 0.488 20 P HA 0.225 nan 4.420 nan 0.000 0.252 20 P C -0.886 176.367 177.300 -0.078 0.000 1.727 20 P CA 0.139 63.231 63.100 -0.013 0.000 1.134 20 P CB -0.198 31.491 31.700 -0.018 0.000 1.876 21 I N 1.801 122.287 120.570 -0.141 0.000 2.392 21 I HA 0.195 4.366 4.170 0.001 0.000 0.295 21 I C 0.889 176.833 176.117 -0.288 0.000 0.985 21 I CA -1.053 60.018 61.300 -0.382 0.000 1.221 21 I CB 0.785 38.219 38.000 -0.943 0.000 1.366 21 I HN 0.378 nan 8.210 nan 0.000 0.467 22 H N 5.783 124.666 119.070 -0.311 0.000 3.224 22 H HA 0.123 4.680 4.556 0.001 0.000 0.265 22 H C -0.937 174.277 175.328 -0.190 0.000 1.461 22 H CA -0.507 55.439 56.048 -0.169 0.000 1.509 22 H CB 0.170 29.878 29.762 -0.091 0.000 1.686 22 H HN 0.470 nan 8.280 nan 0.000 0.514 23 W N 4.998 126.423 121.300 0.207 0.000 2.261 23 W HA 0.302 4.962 4.660 0.000 0.000 0.323 23 W C -0.264 176.308 176.519 0.089 0.000 1.243 23 W CA -0.530 56.871 57.345 0.095 0.000 1.210 23 W CB 0.984 30.489 29.460 0.074 0.000 1.149 23 W HN 0.276 nan 8.180 nan 0.000 0.562 24 V N 0.057 120.139 119.914 0.279 0.000 3.078 24 V HA 0.775 4.896 4.120 0.001 0.000 0.311 24 V C -0.197 175.979 176.094 0.137 0.000 1.138 24 V CA -1.148 61.243 62.300 0.151 0.000 1.007 24 V CB 1.307 33.136 31.823 0.011 0.000 1.045 24 V HN 0.541 nan 8.190 nan 0.000 0.432 25 S N 1.245 117.000 115.700 0.093 0.000 2.690 25 S HA 0.591 5.062 4.470 0.001 0.000 0.291 25 S C 0.906 175.533 174.600 0.046 0.000 1.138 25 S CA -0.085 58.151 58.200 0.059 0.000 1.013 25 S CB 1.483 64.708 63.200 0.041 0.000 1.053 25 S HN 1.027 nan 8.310 nan 0.000 0.539 26 V N 1.447 121.376 119.914 0.025 0.000 2.282 26 V HA -0.216 3.904 4.120 0.001 0.000 0.249 26 V C 2.970 179.067 176.094 0.005 0.000 1.057 26 V CA 2.550 64.856 62.300 0.010 0.000 1.032 26 V CB -1.743 30.073 31.823 -0.012 0.000 0.645 26 V HN 1.018 nan 8.190 nan 0.000 0.447 27 A N -0.808 122.017 122.820 0.008 0.000 1.902 27 A HA -0.305 4.016 4.320 0.001 0.000 0.217 27 A C 2.169 179.763 177.584 0.017 0.000 1.181 27 A CA 2.059 54.101 52.037 0.008 0.000 0.623 27 A CB -0.515 18.491 19.000 0.011 0.000 0.818 27 A HN 0.642 nan 8.150 nan 0.000 0.443 28 Q N -0.540 119.279 119.800 0.031 0.000 2.124 28 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 28 Q C 2.006 178.027 176.000 0.036 0.000 0.977 28 Q CA 1.542 57.369 55.803 0.040 0.000 0.850 28 Q CB -0.346 28.428 28.738 0.060 0.000 0.901 28 Q HN 0.750 nan 8.270 nan 0.000 0.429 29 I N 0.612 121.204 120.570 0.036 0.000 2.179 29 I HA -0.285 3.886 4.170 0.001 0.000 0.242 29 I C 2.525 178.652 176.117 0.017 0.000 1.088 29 I CA 1.300 62.625 61.300 0.042 0.000 1.357 29 I CB -0.270 37.781 38.000 0.084 0.000 1.051 29 I HN 0.294 nan 8.210 nan 0.000 0.409 30 E N 1.295 121.489 120.200 -0.011 0.000 2.058 30 E HA -0.300 4.050 4.350 0.001 0.000 0.194 30 E C 2.090 178.685 176.600 -0.008 0.000 0.997 30 E CA 1.513 57.892 56.400 -0.036 0.000 0.801 30 E CB -0.200 29.471 29.700 -0.049 0.000 0.746 30 E HN 0.405 nan 8.360 nan 0.000 0.450 31 N N 0.248 118.951 118.700 0.004 0.000 2.094 31 N HA -0.198 4.543 4.740 0.001 0.000 0.191 31 N C 1.970 177.491 175.510 0.017 0.000 1.023 31 N CA 1.983 55.040 53.050 0.012 0.000 0.857 31 N CB -0.164 38.334 38.487 0.019 0.000 1.013 31 N HN 0.244 nan 8.380 nan 0.000 0.426 32 S N 0.271 115.984 115.700 0.023 0.000 2.447 32 S HA -0.025 4.445 4.470 0.001 0.000 0.233 32 S C 1.966 176.580 174.600 0.023 0.000 1.006 32 S CA 0.515 58.730 58.200 0.026 0.000 0.957 32 S CB -0.323 62.895 63.200 0.031 0.000 0.773 32 S HN 0.355 nan 8.310 nan 0.000 0.507 33 L N 1.093 122.329 121.223 0.022 0.000 2.592 33 L HA 0.385 4.725 4.340 0.001 0.000 0.227 33 L C 1.266 178.148 176.870 0.021 0.000 1.127 33 L CA -0.120 54.736 54.840 0.026 0.000 0.884 33 L CB -0.559 41.521 42.059 0.034 0.000 1.065 33 L HN 0.310 nan 8.230 nan 0.000 0.457 34 A N 0.424 123.253 122.820 0.015 0.000 2.546 34 A HA 0.368 4.688 4.320 0.001 0.000 0.243 34 A C 1.506 179.099 177.584 0.015 0.000 1.063 34 A CA 0.681 52.725 52.037 0.013 0.000 0.757 34 A CB -0.246 18.761 19.000 0.011 0.000 0.991 34 A HN 0.573 nan 8.150 nan 0.000 0.503 35 G N 2.068 110.877 108.800 0.016 0.000 2.180 35 G HA2 -0.273 3.687 3.960 0.001 0.000 0.263 35 G HA3 -0.273 3.687 3.960 0.001 0.000 0.263 35 G C 0.403 175.314 174.900 0.019 0.000 0.989 35 G CA 0.731 45.841 45.100 0.016 0.000 0.692 35 G HN 0.927 nan 8.290 nan 0.000 0.526 36 R N 0.974 121.488 120.500 0.023 0.000 2.390 36 R HA 0.387 4.727 4.340 0.001 0.000 0.291 36 R C -1.884 174.436 176.300 0.032 0.000 1.070 36 R CA -1.333 54.783 56.100 0.027 0.000 1.014 36 R CB 0.749 31.068 30.300 0.031 0.000 1.007 36 R HN 0.190 nan 8.270 nan 0.000 0.466 37 P HA 0.146 nan 4.420 nan 0.000 0.272 37 P C -2.492 174.835 177.300 0.045 0.000 1.230 37 P CA -1.442 61.679 63.100 0.034 0.000 0.788 37 P CB -0.353 31.364 31.700 0.028 0.000 0.949 38 P HA -0.032 nan 4.420 nan 0.000 0.263 38 P C -0.089 177.249 177.300 0.064 0.000 1.162 38 P CA 1.143 64.280 63.100 0.061 0.000 0.758 38 P CB -0.012 31.720 31.700 0.052 0.000 0.773 39 M N 1.081 120.728 119.600 0.078 0.000 2.716 39 M HA 0.806 5.286 4.480 0.001 0.000 0.278 39 M C -1.545 174.811 176.300 0.093 0.000 1.281 39 M CA -1.320 54.025 55.300 0.074 0.000 0.814 39 M CB 2.233 34.868 32.600 0.058 0.000 1.719 39 M HN 0.184 nan 8.290 nan 0.000 0.457 40 A N 1.765 124.647 122.820 0.104 0.000 2.301 40 A HA 0.730 5.050 4.320 0.001 0.000 0.298 40 A C -0.330 177.299 177.584 0.075 0.000 1.185 40 A CA -0.472 51.671 52.037 0.176 0.000 0.830 40 A CB 0.401 19.549 19.000 0.247 0.000 1.112 40 A HN 1.315 nan 8.150 nan 0.000 0.508 41 V N -0.101 119.849 119.914 0.059 0.000 3.078 41 V HA 1.030 5.150 4.120 0.001 0.000 0.311 41 V C 0.011 176.068 176.094 -0.061 0.000 1.138 41 V CA -0.064 62.158 62.300 -0.130 0.000 1.007 41 V CB 1.563 33.127 31.823 -0.432 0.000 1.045 41 V HN 1.535 nan 8.190 nan 0.000 0.432 42 G N 0.735 109.426 108.800 -0.182 0.000 2.660 42 G HA2 0.797 4.757 3.960 0.001 0.000 0.294 42 G HA3 0.797 4.757 3.960 0.001 0.000 0.294 42 G C -2.032 172.526 174.900 -0.569 0.000 1.369 42 G CA -0.720 44.358 45.100 -0.037 0.000 0.912 42 G HN 0.685 nan 8.290 nan 0.000 0.479 43 F N 0.163 119.933 119.950 -0.300 0.000 2.547 43 F HA 0.338 4.865 4.527 0.001 0.000 0.316 43 F C 0.143 175.856 175.800 -0.145 0.000 1.121 43 F CA -0.726 57.048 58.000 -0.377 0.000 0.911 43 F CB 2.488 41.391 39.000 -0.162 0.000 1.179 43 F HN 0.555 nan 8.300 nan 0.000 0.443 44 D N 1.954 122.266 120.400 -0.146 0.000 2.362 44 D HA 0.127 4.767 4.640 0.001 0.000 0.238 44 D C 0.701 177.167 176.300 0.276 0.000 1.212 44 D CA 0.519 54.647 54.000 0.213 0.000 0.902 44 D CB 0.840 41.737 40.800 0.162 0.000 1.180 44 D HN 0.495 nan 8.370 nan 0.000 0.445 45 I N -0.160 120.556 120.570 0.242 0.000 2.900 45 I HA 0.036 4.207 4.170 0.001 0.000 0.251 45 I C 0.306 176.541 176.117 0.197 0.000 1.102 45 I CA -0.015 61.407 61.300 0.203 0.000 1.457 45 I CB -0.003 38.076 38.000 0.131 0.000 1.285 45 I HN 0.311 nan 8.210 nan 0.000 0.459 46 D N 2.254 122.772 120.400 0.198 0.000 2.317 46 D HA 0.045 4.685 4.640 0.001 0.000 0.252 46 D C -0.145 176.265 176.300 0.183 0.000 1.174 46 D CA 0.531 54.643 54.000 0.188 0.000 0.866 46 D CB 1.129 42.012 40.800 0.138 0.000 1.127 46 D HN 0.173 nan 8.370 nan 0.000 0.467 47 D N 1.147 121.666 120.400 0.198 0.000 3.046 47 D HA -0.160 4.481 4.640 0.001 0.000 0.210 47 D C 1.018 177.436 176.300 0.197 0.000 1.124 47 D CA 1.356 55.488 54.000 0.220 0.000 0.986 47 D CB -0.748 40.172 40.800 0.200 0.000 1.118 47 D HN 0.393 nan 8.370 nan 0.000 0.416 48 T N -1.431 113.236 114.554 0.189 0.000 3.087 48 T HA 0.117 4.467 4.350 0.001 0.000 0.237 48 T C 1.930 176.727 174.700 0.161 0.000 0.990 48 T CA 1.292 63.495 62.100 0.171 0.000 1.160 48 T CB 0.548 69.522 68.868 0.176 0.000 0.923 48 T HN 0.172 nan 8.240 nan 0.000 0.442 49 V N -1.633 118.381 119.914 0.166 0.000 3.572 49 V HA 0.537 4.658 4.120 0.001 0.000 0.260 49 V C 0.165 176.454 176.094 0.326 0.000 1.324 49 V CA -0.097 62.283 62.300 0.132 0.000 1.068 49 V CB -0.067 31.676 31.823 -0.134 0.000 0.837 49 V HN 0.200 nan 8.190 nan 0.000 0.450 50 L N 1.060 122.446 121.223 0.271 0.000 2.356 50 L HA 0.526 4.866 4.340 0.001 0.000 0.277 50 L C -0.964 176.096 176.870 0.315 0.000 0.996 50 L CA -0.685 54.324 54.840 0.283 0.000 0.822 50 L CB 2.271 44.468 42.059 0.229 0.000 1.256 50 L HN 0.229 nan 8.230 nan 0.000 0.413 51 F N 2.929 122.985 119.950 0.178 0.000 2.509 51 F HA 0.092 4.620 4.527 0.001 0.000 0.350 51 F C 1.263 177.195 175.800 0.219 0.000 1.220 51 F CA -0.260 57.847 58.000 0.180 0.000 1.151 51 F CB 0.635 39.723 39.000 0.147 0.000 1.379 51 F HN 0.529 nan 8.300 nan 0.000 0.610 52 S N 0.752 116.497 115.700 0.074 0.000 2.577 52 S HA -0.009 4.461 4.470 0.001 0.000 0.219 52 S C 1.859 176.583 174.600 0.206 0.000 0.962 52 S CA 0.286 58.622 58.200 0.227 0.000 0.921 52 S CB -0.108 63.356 63.200 0.440 0.000 0.789 52 S HN 0.527 nan 8.310 nan 0.000 0.497 53 S N 3.582 119.112 115.700 -0.283 0.000 2.407 53 S HA -0.044 4.426 4.470 0.001 0.000 0.235 53 S C -0.782 173.874 174.600 0.094 0.000 1.036 53 S CA 1.710 59.806 58.200 -0.173 0.000 1.013 53 S CB -1.236 61.590 63.200 -0.624 0.000 0.820 53 S HN 0.527 nan 8.310 nan 0.000 0.476 54 P HA -0.057 nan 4.420 nan 0.000 0.214 54 P C 1.786 179.154 177.300 0.114 0.000 1.163 54 P CA 1.380 64.561 63.100 0.133 0.000 0.883 54 P CB -0.522 31.267 31.700 0.148 0.000 0.788 55 G N -0.986 107.909 108.800 0.158 0.000 2.491 55 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 55 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 55 G C 1.291 176.348 174.900 0.261 0.000 1.180 55 G CA 0.715 45.927 45.100 0.187 0.000 0.774 55 G HN 0.167 nan 8.290 nan 0.000 0.562 56 F N -0.602 119.558 119.950 0.350 0.000 2.171 56 F HA 0.022 4.550 4.527 0.001 0.000 0.300 56 F C 2.429 178.268 175.800 0.065 0.000 1.090 56 F CA 1.146 59.334 58.000 0.313 0.000 1.293 56 F CB -0.278 38.885 39.000 0.272 0.000 1.013 56 F HN 0.297 nan 8.300 nan 0.000 0.486 57 W N 1.645 122.986 121.300 0.068 0.000 2.381 57 W HA -0.170 4.491 4.660 0.001 0.000 0.301 57 W C 2.443 178.842 176.519 -0.200 0.000 1.205 57 W CA 1.398 58.688 57.345 -0.092 0.000 1.285 57 W CB -0.525 28.897 29.460 -0.064 0.000 1.133 57 W HN -0.026 nan 8.180 nan 0.000 0.521 58 R N 0.640 120.988 120.500 -0.254 0.000 2.081 58 R HA -0.125 4.216 4.340 0.001 0.000 0.235 58 R C 2.527 178.620 176.300 -0.345 0.000 1.131 58 R CA 2.040 57.842 56.100 -0.496 0.000 0.960 58 R CB -1.079 28.765 30.300 -0.760 0.000 0.856 58 R HN 0.261 nan 8.270 nan 0.000 0.436 59 G N 1.154 109.940 108.800 -0.024 0.000 2.491 59 G HA2 -0.348 3.613 3.960 0.001 0.000 0.218 59 G HA3 -0.348 3.613 3.960 0.001 0.000 0.218 59 G C 1.408 176.023 174.900 -0.476 0.000 1.180 59 G CA 1.079 46.279 45.100 0.166 0.000 0.774 59 G HN 0.331 nan 8.290 nan 0.000 0.562 60 K N 0.308 120.022 120.400 -1.144 0.000 2.032 60 K HA -0.093 4.227 4.320 0.001 0.000 0.209 60 K C 2.548 178.720 176.600 -0.715 0.000 1.048 60 K CA 1.510 57.002 56.287 -1.326 0.000 0.927 60 K CB -0.191 31.636 32.500 -1.122 0.000 0.712 60 K HN 0.216 nan 8.250 nan 0.000 0.441 61 K N -0.474 119.473 120.400 -0.755 0.000 2.057 61 K HA -0.088 4.233 4.320 0.001 0.000 0.207 61 K C 2.055 178.388 176.600 -0.446 0.000 1.049 61 K CA 1.816 57.718 56.287 -0.642 0.000 0.931 61 K CB -0.023 32.005 32.500 -0.787 0.000 0.714 61 K HN 0.191 nan 8.250 nan 0.000 0.440 62 T N 0.031 114.317 114.554 -0.446 0.000 2.857 62 T HA -0.059 4.291 4.350 0.001 0.000 0.266 62 T C 1.280 175.628 174.700 -0.587 0.000 1.048 62 T CA 1.234 63.019 62.100 -0.524 0.000 1.139 62 T CB -0.063 68.431 68.868 -0.624 0.000 0.874 62 T HN 0.107 nan 8.240 nan 0.000 0.455 63 F N 0.718 120.578 119.950 -0.151 0.000 2.637 63 F HA 0.279 4.807 4.527 0.001 0.000 0.284 63 F C 1.318 177.071 175.800 -0.078 0.000 1.105 63 F CA -0.243 57.713 58.000 -0.073 0.000 1.356 63 F CB 0.562 39.562 39.000 0.001 0.000 1.096 63 F HN 0.028 nan 8.300 nan 0.000 0.616 64 S N -0.560 115.152 115.700 0.020 0.000 2.605 64 S HA 0.288 4.758 4.470 0.001 0.000 0.142 64 S C -2.429 172.123 174.600 -0.081 0.000 1.452 64 S CA -0.924 57.284 58.200 0.013 0.000 1.240 64 S CB 0.413 63.686 63.200 0.121 0.000 1.538 64 S HN -0.172 nan 8.310 nan 0.000 0.394 65 P HA -0.079 nan 4.420 nan 0.000 0.220 65 P C 0.647 177.894 177.300 -0.087 0.000 1.144 65 P CA 1.365 64.364 63.100 -0.167 0.000 0.800 65 P CB 0.103 31.705 31.700 -0.164 0.000 0.772 66 E N -0.832 119.346 120.200 -0.038 0.000 2.526 66 E HA 0.126 4.476 4.350 0.001 0.000 0.208 66 E C 0.984 177.598 176.600 0.023 0.000 0.997 66 E CA 0.239 56.636 56.400 -0.005 0.000 0.961 66 E CB 0.500 30.200 29.700 -0.001 0.000 1.030 66 E HN 0.331 nan 8.360 nan 0.000 0.483 67 S N -0.203 115.521 115.700 0.039 0.000 2.840 67 S HA 0.409 4.879 4.470 0.001 0.000 0.307 67 S C 0.081 174.759 174.600 0.130 0.000 1.180 67 S CA -0.735 57.508 58.200 0.072 0.000 0.846 67 S CB 1.583 64.822 63.200 0.065 0.000 1.233 67 S HN -0.177 nan 8.310 nan 0.000 0.548 68 E N 0.660 120.938 120.200 0.130 0.000 2.411 68 E HA 0.224 4.574 4.350 0.001 0.000 0.204 68 E C -0.336 176.301 176.600 0.062 0.000 1.059 68 E CA -0.012 56.478 56.400 0.151 0.000 1.112 68 E CB 0.007 29.753 29.700 0.076 0.000 1.168 68 E HN 0.492 nan 8.360 nan 0.000 0.445 69 D N -0.037 120.428 120.400 0.108 0.000 2.234 69 D HA -0.117 4.523 4.640 0.001 0.000 0.205 69 D C 1.854 178.164 176.300 0.016 0.000 0.962 69 D CA 0.479 54.511 54.000 0.054 0.000 0.855 69 D CB -0.118 40.724 40.800 0.070 0.000 0.951 69 D HN 0.466 nan 8.370 nan 0.000 0.500 70 Y N 0.606 120.840 120.300 -0.110 0.000 2.241 70 Y HA -0.140 4.410 4.550 0.001 0.000 0.286 70 Y C 1.869 177.575 175.900 -0.324 0.000 1.166 70 Y CA 0.857 58.795 58.100 -0.269 0.000 1.203 70 Y CB -0.895 37.312 38.460 -0.423 0.000 0.977 70 Y HN -0.114 nan 8.280 nan 0.000 0.529 71 L N 0.405 121.114 121.223 -0.857 0.000 2.551 71 L HA -0.023 4.318 4.340 0.001 0.000 0.228 71 L C 1.533 178.517 176.870 0.191 0.000 1.153 71 L CA 1.135 55.707 54.840 -0.447 0.000 0.851 71 L CB -0.306 41.513 42.059 -0.401 0.000 0.959 71 L HN 0.196 nan 8.230 nan 0.000 0.451 72 K N -0.664 119.787 120.400 0.085 0.000 2.414 72 K HA 0.106 4.426 4.320 0.001 0.000 0.204 72 K C 0.241 176.934 176.600 0.155 0.000 1.026 72 K CA -0.225 56.166 56.287 0.173 0.000 1.108 72 K CB 0.272 32.826 32.500 0.090 0.000 0.855 72 K HN 0.009 nan 8.250 nan 0.000 0.517 73 N N 1.849 120.611 118.700 0.102 0.000 2.426 73 N HA 0.104 4.845 4.740 0.001 0.000 0.257 73 N C -1.886 173.662 175.510 0.063 0.000 1.002 73 N CA -2.247 50.814 53.050 0.019 0.000 0.942 73 N CB 1.345 39.760 38.487 -0.120 0.000 1.112 73 N HN -0.121 nan 8.380 nan 0.000 0.499 74 P HA -0.129 nan 4.420 nan 0.000 0.219 74 P C 1.167 178.433 177.300 -0.055 0.000 1.146 74 P CA 0.793 63.943 63.100 0.083 0.000 0.808 74 P CB 0.535 32.251 31.700 0.027 0.000 0.779 75 V N -0.589 119.229 119.914 -0.160 0.000 2.453 75 V HA -0.192 3.928 4.120 0.001 0.000 0.247 75 V C 2.408 178.217 176.094 -0.474 0.000 1.048 75 V CA 1.422 63.586 62.300 -0.227 0.000 1.049 75 V CB -1.503 30.256 31.823 -0.107 0.000 0.672 75 V HN -0.020 nan 8.190 nan 0.000 0.457 76 F N 0.475 119.854 119.950 -0.953 0.000 2.069 76 F HA -0.182 4.345 4.527 0.001 0.000 0.298 76 F C 2.031 177.437 175.800 -0.656 0.000 1.113 76 F CA 1.478 58.859 58.000 -1.032 0.000 1.214 76 F CB -0.630 37.758 39.000 -1.021 0.000 0.978 76 F HN 0.164 nan 8.300 nan 0.000 0.474 77 W N 0.971 121.873 121.300 -0.664 0.000 2.363 77 W HA -0.139 4.522 4.660 0.001 0.000 0.296 77 W C 2.642 178.818 176.519 -0.571 0.000 1.212 77 W CA 1.158 58.093 57.345 -0.683 0.000 1.260 77 W CB -0.569 28.702 29.460 -0.315 0.000 1.131 77 W HN 0.088 nan 8.180 nan 0.000 0.530 78 E N 1.327 121.391 120.200 -0.227 0.000 2.097 78 E HA -0.235 4.116 4.350 0.001 0.000 0.196 78 E C 1.789 178.155 176.600 -0.390 0.000 1.000 78 E CA 1.460 57.715 56.400 -0.241 0.000 0.804 78 E CB -0.123 29.471 29.700 -0.177 0.000 0.740 78 E HN 0.220 nan 8.360 nan 0.000 0.454 79 K N -0.133 119.886 120.400 -0.634 0.000 2.062 79 K HA -0.087 4.234 4.320 0.001 0.000 0.205 79 K C 2.191 178.147 176.600 -1.073 0.000 1.051 79 K CA 0.890 56.581 56.287 -0.993 0.000 0.941 79 K CB -0.356 31.225 32.500 -1.532 0.000 0.719 79 K HN 0.155 nan 8.250 nan 0.000 0.440 80 M N 1.975 120.965 119.600 -1.018 0.000 2.117 80 M HA -0.093 4.387 4.480 0.001 0.000 0.262 80 M C 0.997 177.163 176.300 -0.223 0.000 1.065 80 M CA 1.645 56.565 55.300 -0.634 0.000 1.114 80 M CB -0.270 31.629 32.600 -1.167 0.000 1.361 80 M HN -0.015 nan 8.290 nan 0.000 0.408 81 N N -0.028 118.563 118.700 -0.182 0.000 2.398 81 N HA 0.073 4.814 4.740 0.001 0.000 0.188 81 N C -0.032 175.456 175.510 -0.035 0.000 1.122 81 N CA 0.418 53.465 53.050 -0.005 0.000 0.866 81 N CB -0.065 38.450 38.487 0.047 0.000 0.970 81 N HN 0.455 nan 8.380 nan 0.000 0.462 82 N N -0.671 117.959 118.700 -0.116 0.000 2.433 82 N HA 0.240 4.981 4.740 0.001 0.000 0.270 82 N C 0.502 175.981 175.510 -0.052 0.000 1.354 82 N CA 0.161 53.162 53.050 -0.082 0.000 0.889 82 N CB 1.722 40.142 38.487 -0.111 0.000 1.285 82 N HN 0.245 nan 8.380 nan 0.000 0.503 83 G N -0.480 108.326 108.800 0.009 0.000 3.465 83 G HA2 -0.137 3.824 3.960 0.001 0.000 0.219 83 G HA3 -0.137 3.824 3.960 0.001 0.000 0.219 83 G C 0.445 175.539 174.900 0.322 0.000 0.984 83 G CA -0.413 44.757 45.100 0.116 0.000 0.864 83 G HN 0.181 nan 8.290 nan 0.000 0.485 84 W N 2.664 124.026 121.300 0.103 0.000 2.468 84 W HA 0.186 4.846 4.660 0.001 0.000 0.262 84 W C 1.500 178.153 176.519 0.223 0.000 1.241 84 W CA 0.863 58.339 57.345 0.219 0.000 1.232 84 W CB -0.270 29.256 29.460 0.110 0.000 1.124 84 W HN 0.231 nan 8.180 nan 0.000 0.597 85 D N -0.039 120.550 120.400 0.314 0.000 2.351 85 D HA -0.137 4.504 4.640 0.001 0.000 0.216 85 D C 1.414 177.779 176.300 0.109 0.000 0.968 85 D CA 0.960 55.083 54.000 0.206 0.000 0.899 85 D CB -0.052 40.831 40.800 0.138 0.000 0.907 85 D HN 0.177 nan 8.370 nan 0.000 0.514 86 E N -0.439 119.781 120.200 0.034 0.000 2.338 86 E HA -0.089 4.262 4.350 0.001 0.000 0.197 86 E C 0.950 177.328 176.600 -0.370 0.000 1.007 86 E CA 0.432 56.709 56.400 -0.206 0.000 0.849 86 E CB -0.192 29.324 29.700 -0.307 0.000 0.774 86 E HN 0.339 nan 8.360 nan 0.000 0.506 87 F N -0.584 119.412 119.950 0.078 0.000 2.693 87 F HA 0.254 4.782 4.527 0.001 0.000 0.303 87 F C 0.648 176.512 175.800 0.106 0.000 1.097 87 F CA -0.141 57.898 58.000 0.066 0.000 1.330 87 F CB 0.393 39.410 39.000 0.028 0.000 1.067 87 F HN -0.301 nan 8.300 nan 0.000 0.565 88 S N 0.992 116.832 115.700 0.234 0.000 2.562 88 S HA 0.485 4.956 4.470 0.001 0.000 0.275 88 S C -0.055 174.661 174.600 0.194 0.000 1.281 88 S CA -0.345 58.000 58.200 0.243 0.000 1.045 88 S CB 0.904 64.234 63.200 0.215 0.000 0.962 88 S HN 0.010 nan 8.310 nan 0.000 0.503 89 I N 4.575 125.310 120.570 0.276 0.000 2.321 89 I HA 0.304 4.475 4.170 0.001 0.000 0.291 89 I C -2.318 173.898 176.117 0.165 0.000 0.998 89 I CA -2.416 58.996 61.300 0.188 0.000 1.227 89 I CB 1.366 39.482 38.000 0.193 0.000 1.368 89 I HN 0.333 nan 8.210 nan 0.000 0.466 90 P HA 0.076 nan 4.420 nan 0.000 0.268 90 P C -1.009 176.387 177.300 0.159 0.000 1.205 90 P CA -0.240 62.871 63.100 0.019 0.000 0.771 90 P CB 0.414 31.890 31.700 -0.373 0.000 0.858 91 K N 2.553 123.129 120.400 0.293 0.000 2.234 91 K HA 0.114 4.434 4.320 0.001 0.000 0.282 91 K C 1.164 177.897 176.600 0.221 0.000 1.039 91 K CA -0.243 56.179 56.287 0.227 0.000 0.928 91 K CB 0.810 33.427 32.500 0.196 0.000 1.039 91 K HN 0.443 nan 8.250 nan 0.000 0.470 92 E N 1.155 121.454 120.200 0.164 0.000 2.118 92 E HA -0.205 4.146 4.350 0.001 0.000 0.195 92 E C 1.731 178.370 176.600 0.065 0.000 0.992 92 E CA 1.049 57.531 56.400 0.137 0.000 0.804 92 E CB 0.047 29.850 29.700 0.172 0.000 0.741 92 E HN 0.425 nan 8.360 nan 0.000 0.458 93 V N 0.975 120.881 119.914 -0.013 0.000 2.469 93 V HA -0.250 3.870 4.120 0.001 0.000 0.251 93 V C 2.042 178.113 176.094 -0.039 0.000 1.064 93 V CA 2.092 64.360 62.300 -0.053 0.000 1.066 93 V CB -0.241 31.530 31.823 -0.087 0.000 0.667 93 V HN 0.319 nan 8.190 nan 0.000 0.461 94 A N -0.246 122.567 122.820 -0.013 0.000 1.930 94 A HA -0.076 4.245 4.320 0.001 0.000 0.215 94 A C 2.265 179.736 177.584 -0.187 0.000 1.176 94 A CA 1.241 53.165 52.037 -0.189 0.000 0.632 94 A CB -0.483 18.334 19.000 -0.305 0.000 0.819 94 A HN 0.568 nan 8.150 nan 0.000 0.445 95 R N -0.315 120.280 120.500 0.159 0.000 2.091 95 R HA -0.184 4.156 4.340 0.001 0.000 0.238 95 R C 2.383 178.738 176.300 0.091 0.000 1.136 95 R CA 1.906 58.153 56.100 0.245 0.000 0.959 95 R CB -0.350 30.108 30.300 0.263 0.000 0.856 95 R HN 0.675 nan 8.270 nan 0.000 0.437 96 Q N 0.301 120.129 119.800 0.047 0.000 2.119 96 Q HA -0.081 4.260 4.340 0.001 0.000 0.201 96 Q C 2.161 178.156 176.000 -0.009 0.000 0.972 96 Q CA 1.088 56.903 55.803 0.020 0.000 0.847 96 Q CB -0.004 28.738 28.738 0.006 0.000 0.903 96 Q HN 0.322 nan 8.270 nan 0.000 0.433 97 L N -0.050 121.149 121.223 -0.039 0.000 2.072 97 L HA -0.118 4.223 4.340 0.001 0.000 0.205 97 L C 2.196 179.130 176.870 0.107 0.000 1.079 97 L CA 0.791 55.629 54.840 -0.005 0.000 0.752 97 L CB -0.176 41.840 42.059 -0.073 0.000 0.906 97 L HN 0.236 nan 8.230 nan 0.000 0.436 98 I N -0.163 120.388 120.570 -0.033 0.000 2.226 98 I HA -0.296 3.875 4.170 0.001 0.000 0.245 98 I C 1.972 178.125 176.117 0.061 0.000 1.100 98 I CA 1.156 62.430 61.300 -0.043 0.000 1.374 98 I CB -0.325 37.489 38.000 -0.309 0.000 1.057 98 I HN 0.263 nan 8.210 nan 0.000 0.413 99 D N 0.351 120.785 120.400 0.056 0.000 2.144 99 D HA -0.200 4.440 4.640 0.001 0.000 0.199 99 D C 2.070 178.395 176.300 0.042 0.000 0.984 99 D CA 1.080 55.121 54.000 0.069 0.000 0.834 99 D CB -0.191 40.652 40.800 0.071 0.000 0.955 99 D HN 0.237 nan 8.370 nan 0.000 0.465 100 M N 0.063 119.667 119.600 0.007 0.000 2.123 100 M HA -0.140 4.340 4.480 0.001 0.000 0.263 100 M C 1.778 178.030 176.300 -0.081 0.000 1.069 100 M CA 1.532 56.793 55.300 -0.065 0.000 1.133 100 M CB -0.368 32.146 32.600 -0.144 0.000 1.356 100 M HN 0.082 nan 8.290 nan 0.000 0.415 101 H N -0.454 118.655 119.070 0.064 0.000 2.389 101 H HA -0.034 4.523 4.556 0.001 0.000 0.299 101 H C 2.280 177.640 175.328 0.055 0.000 1.081 101 H CA 1.594 57.689 56.048 0.078 0.000 1.345 101 H CB -0.380 29.461 29.762 0.131 0.000 1.393 101 H HN 0.266 nan 8.280 nan 0.000 0.520 102 V N 0.882 120.885 119.914 0.149 0.000 2.407 102 V HA -0.245 3.876 4.120 0.001 0.000 0.248 102 V C 2.640 178.774 176.094 0.067 0.000 1.055 102 V CA 1.690 64.046 62.300 0.093 0.000 1.049 102 V CB -0.451 31.421 31.823 0.081 0.000 0.662 102 V HN 0.251 nan 8.190 nan 0.000 0.455 103 R N -0.086 120.444 120.500 0.050 0.000 2.096 103 R HA -0.084 4.257 4.340 0.001 0.000 0.235 103 R C 2.356 178.675 176.300 0.031 0.000 1.127 103 R CA 1.273 57.392 56.100 0.031 0.000 0.968 103 R CB -0.125 30.183 30.300 0.013 0.000 0.861 103 R HN 0.424 nan 8.270 nan 0.000 0.440 104 R N -0.860 119.662 120.500 0.038 0.000 2.323 104 R HA 0.063 4.403 4.340 0.001 0.000 0.198 104 R C 0.805 177.142 176.300 0.061 0.000 0.988 104 R CA 0.598 56.726 56.100 0.046 0.000 1.041 104 R CB 0.319 30.654 30.300 0.059 0.000 0.926 104 R HN 0.447 nan 8.270 nan 0.000 0.476 105 G N 1.694 110.531 108.800 0.062 0.000 2.179 105 G HA2 -0.252 3.708 3.960 0.001 0.000 0.257 105 G HA3 -0.252 3.708 3.960 0.001 0.000 0.257 105 G C -0.411 174.529 174.900 0.067 0.000 1.010 105 G CA 0.205 45.339 45.100 0.056 0.000 0.736 105 G HN 0.279 nan 8.290 nan 0.000 0.513 106 D N 0.329 120.788 120.400 0.099 0.000 2.357 106 D HA 0.567 5.207 4.640 0.001 0.000 0.242 106 D C 0.816 177.148 176.300 0.054 0.000 1.153 106 D CA 0.776 54.840 54.000 0.107 0.000 0.918 106 D CB 1.127 42.042 40.800 0.193 0.000 1.181 106 D HN 0.639 nan 8.370 nan 0.000 0.435 107 A N 1.998 124.842 122.820 0.040 0.000 2.328 107 A HA 0.416 4.737 4.320 0.001 0.000 0.284 107 A C -0.186 177.329 177.584 -0.115 0.000 1.160 107 A CA -0.543 51.461 52.037 -0.055 0.000 0.818 107 A CB 0.233 19.239 19.000 0.010 0.000 1.087 107 A HN 0.391 nan 8.150 nan 0.000 0.504 108 I N 2.876 123.285 120.570 -0.268 0.000 2.312 108 I HA 0.356 4.526 4.170 0.001 0.000 0.290 108 I C -0.895 174.913 176.117 -0.515 0.000 1.008 108 I CA -0.049 61.090 61.300 -0.268 0.000 1.226 108 I CB 0.130 37.997 38.000 -0.222 0.000 1.371 108 I HN 0.461 nan 8.210 nan 0.000 0.468 109 F N 5.706 125.514 119.950 -0.237 0.000 2.492 109 F HA 0.567 5.094 4.527 0.001 0.000 0.327 109 F C -0.256 175.315 175.800 -0.383 0.000 1.079 109 F CA -0.613 57.267 58.000 -0.198 0.000 0.967 109 F CB 1.768 40.732 39.000 -0.061 0.000 1.169 109 F HN 0.153 nan 8.300 nan 0.000 0.472 110 F N 1.812 121.912 119.950 0.249 0.000 2.467 110 F HA 0.652 5.180 4.527 0.001 0.000 0.336 110 F C -0.633 175.226 175.800 0.098 0.000 1.123 110 F CA -1.131 56.975 58.000 0.176 0.000 0.964 110 F CB 1.763 40.792 39.000 0.049 0.000 1.136 110 F HN -0.016 nan 8.300 nan 0.000 0.447 111 V N 2.293 122.404 119.914 0.329 0.000 2.407 111 V HA 0.571 4.691 4.120 0.001 0.000 0.291 111 V C -0.241 175.940 176.094 0.145 0.000 1.018 111 V CA -0.548 61.842 62.300 0.150 0.000 0.842 111 V CB 1.695 33.609 31.823 0.152 0.000 0.996 111 V HN 0.811 nan 8.190 nan 0.000 0.426 112 T N 2.641 117.159 114.554 -0.060 0.000 2.908 112 T HA 0.604 4.954 4.350 0.001 0.000 0.290 112 T C 0.980 175.660 174.700 -0.033 0.000 1.034 112 T CA 0.324 62.392 62.100 -0.054 0.000 1.010 112 T CB 1.823 70.564 68.868 -0.211 0.000 1.068 112 T HN 0.818 nan 8.240 nan 0.000 0.481 113 G N 2.325 111.154 108.800 0.048 0.000 3.042 113 G HA2 0.149 4.110 3.960 0.001 0.000 0.212 113 G HA3 0.149 4.110 3.960 0.001 0.000 0.212 113 G C 0.571 175.476 174.900 0.009 0.000 1.166 113 G CA -0.298 44.832 45.100 0.050 0.000 0.767 113 G HN 0.655 nan 8.290 nan 0.000 0.546 114 R N 1.076 121.581 120.500 0.009 0.000 2.640 114 R HA 0.174 4.514 4.340 0.001 0.000 0.270 114 R C 0.180 176.225 176.300 -0.424 0.000 1.024 114 R CA -0.051 55.942 56.100 -0.178 0.000 1.085 114 R CB 0.455 30.832 30.300 0.128 0.000 0.963 114 R HN 0.119 nan 8.270 nan 0.000 0.426 115 S N 4.507 119.443 115.700 -1.273 0.000 2.552 115 S HA 0.066 4.537 4.470 0.001 0.000 0.289 115 S C -1.810 172.414 174.600 -0.626 0.000 1.304 115 S CA -0.849 56.770 58.200 -0.968 0.000 1.063 115 S CB 0.396 62.769 63.200 -1.379 0.000 0.848 115 S HN 0.462 nan 8.310 nan 0.000 0.499 116 P HA 0.269 nan 4.420 nan 0.000 0.277 116 P C -0.460 176.561 177.300 -0.466 0.000 1.240 116 P CA -0.373 62.348 63.100 -0.631 0.000 0.798 116 P CB 0.774 32.213 31.700 -0.435 0.000 0.979 117 T N -2.251 112.008 114.554 -0.491 0.000 2.887 117 T HA 0.355 4.706 4.350 0.001 0.000 0.292 117 T C 1.166 175.712 174.700 -0.258 0.000 1.087 117 T CA -0.940 60.988 62.100 -0.286 0.000 1.009 117 T CB 1.536 70.275 68.868 -0.216 0.000 1.203 117 T HN 0.218 nan 8.240 nan 0.000 0.518 118 K N 0.646 120.945 120.400 -0.168 0.000 2.020 118 K HA -0.033 4.287 4.320 0.001 0.000 0.212 118 K C 1.242 177.764 176.600 -0.130 0.000 1.050 118 K CA 1.944 58.153 56.287 -0.129 0.000 0.929 118 K CB -0.553 31.894 32.500 -0.089 0.000 0.714 118 K HN 0.873 nan 8.250 nan 0.000 0.443 119 T N -0.415 114.062 114.554 -0.127 0.000 2.888 119 T HA 0.481 4.832 4.350 0.001 0.000 0.288 119 T C -1.270 173.363 174.700 -0.111 0.000 1.063 119 T CA -1.095 60.945 62.100 -0.101 0.000 1.010 119 T CB 2.320 71.148 68.868 -0.067 0.000 1.214 119 T HN 0.197 nan 8.240 nan 0.000 0.533 120 E N -1.110 119.056 120.200 -0.057 0.000 2.381 120 E HA 0.449 4.800 4.350 0.001 0.000 0.286 120 E C -0.156 176.460 176.600 0.027 0.000 0.960 120 E CA -0.839 55.558 56.400 -0.004 0.000 0.793 120 E CB 0.990 30.725 29.700 0.058 0.000 1.225 120 E HN 0.697 nan 8.360 nan 0.000 0.420 121 T N -1.124 113.446 114.554 0.027 0.000 3.129 121 T HA 0.164 4.515 4.350 0.001 0.000 0.267 121 T C 1.159 175.873 174.700 0.024 0.000 1.018 121 T CA 0.347 62.458 62.100 0.019 0.000 0.903 121 T CB -0.108 68.762 68.868 0.003 0.000 1.067 121 T HN 0.231 nan 8.240 nan 0.000 0.549 122 V N 1.783 121.730 119.914 0.056 0.000 2.295 122 V HA -0.168 3.953 4.120 0.001 0.000 0.246 122 V C 2.912 178.988 176.094 -0.030 0.000 1.049 122 V CA 2.110 64.428 62.300 0.030 0.000 1.024 122 V CB -1.066 30.805 31.823 0.080 0.000 0.648 122 V HN 0.528 nan 8.190 nan 0.000 0.447 123 S N -0.419 115.284 115.700 0.004 0.000 2.374 123 S HA -0.296 4.174 4.470 0.001 0.000 0.227 123 S C 2.028 176.606 174.600 -0.037 0.000 1.037 123 S CA 2.174 60.361 58.200 -0.023 0.000 1.024 123 S CB -0.328 62.896 63.200 0.039 0.000 0.861 123 S HN 0.666 nan 8.310 nan 0.000 0.456 124 K N 0.641 121.031 120.400 -0.017 0.000 2.062 124 K HA -0.065 4.256 4.320 0.001 0.000 0.205 124 K C 2.077 178.650 176.600 -0.045 0.000 1.051 124 K CA 1.521 57.796 56.287 -0.021 0.000 0.941 124 K CB -0.372 32.122 32.500 -0.011 0.000 0.719 124 K HN 0.202 nan 8.250 nan 0.000 0.440 125 T N 1.898 116.420 114.554 -0.053 0.000 2.720 125 T HA -0.122 4.228 4.350 0.001 0.000 0.268 125 T C 1.721 176.354 174.700 -0.113 0.000 1.037 125 T CA 1.414 63.467 62.100 -0.078 0.000 1.144 125 T CB -0.109 68.724 68.868 -0.058 0.000 0.864 125 T HN 0.168 nan 8.240 nan 0.000 0.444 126 L N 0.469 121.621 121.223 -0.118 0.000 2.056 126 L HA -0.037 4.303 4.340 0.001 0.000 0.207 126 L C 3.032 179.903 176.870 0.002 0.000 1.078 126 L CA 1.157 55.935 54.840 -0.104 0.000 0.749 126 L CB -0.636 41.151 42.059 -0.454 0.000 0.901 126 L HN 0.232 nan 8.230 nan 0.000 0.433 127 A N -0.068 122.739 122.820 -0.022 0.000 1.902 127 A HA -0.216 4.104 4.320 0.001 0.000 0.217 127 A C 1.860 179.433 177.584 -0.019 0.000 1.181 127 A CA 1.992 54.043 52.037 0.023 0.000 0.623 127 A CB -0.457 18.558 19.000 0.024 0.000 0.818 127 A HN 0.339 nan 8.150 nan 0.000 0.443 128 D N 0.091 120.452 120.400 -0.064 0.000 2.091 128 D HA -0.102 4.538 4.640 0.001 0.000 0.199 128 D C 1.702 177.844 176.300 -0.262 0.000 0.980 128 D CA 1.261 55.202 54.000 -0.098 0.000 0.831 128 D CB -0.415 40.339 40.800 -0.077 0.000 0.987 128 D HN 0.327 nan 8.370 nan 0.000 0.460 129 N N -0.118 118.376 118.700 -0.343 0.000 2.166 129 N HA -0.097 4.643 4.740 0.001 0.000 0.186 129 N C 1.157 176.118 175.510 -0.915 0.000 1.019 129 N CA 0.659 53.347 53.050 -0.604 0.000 0.856 129 N CB -0.299 37.741 38.487 -0.745 0.000 0.993 129 N HN 0.195 nan 8.380 nan 0.000 0.426 130 F N -0.435 119.242 119.950 -0.455 0.000 2.693 130 F HA 0.191 4.718 4.527 0.001 0.000 0.303 130 F C 0.023 175.621 175.800 -0.338 0.000 1.097 130 F CA -0.322 57.439 58.000 -0.398 0.000 1.330 130 F CB -0.780 38.112 39.000 -0.179 0.000 1.067 130 F HN 0.070 nan 8.300 nan 0.000 0.565 131 H N -0.684 118.452 119.070 0.111 0.000 2.756 131 H HA -0.158 4.399 4.556 0.001 0.000 0.315 131 H C -0.217 175.160 175.328 0.082 0.000 1.210 131 H CA 0.031 56.121 56.048 0.070 0.000 1.150 131 H CB -2.231 27.562 29.762 0.051 0.000 1.463 131 H HN 0.211 nan 8.280 nan 0.000 0.427 132 I N 1.565 122.212 120.570 0.128 0.000 2.325 132 I HA 0.226 4.396 4.170 0.001 0.000 0.291 132 I C -1.771 174.395 176.117 0.081 0.000 1.019 132 I CA -1.911 59.455 61.300 0.110 0.000 1.302 132 I CB 0.953 39.023 38.000 0.115 0.000 1.401 132 I HN -0.048 nan 8.210 nan 0.000 0.485 133 P HA 0.059 nan 4.420 nan 0.000 0.268 133 P C 0.688 178.006 177.300 0.030 0.000 1.204 133 P CA -0.071 63.058 63.100 0.048 0.000 0.768 133 P CB 0.998 32.723 31.700 0.041 0.000 0.842 134 A N 3.103 125.938 122.820 0.026 0.000 1.985 134 A HA -0.293 4.027 4.320 0.001 0.000 0.223 134 A C 2.253 179.838 177.584 0.001 0.000 1.189 134 A CA 2.774 54.819 52.037 0.014 0.000 0.658 134 A CB -1.854 17.155 19.000 0.016 0.000 0.820 134 A HN 0.564 nan 8.150 nan 0.000 0.464 135 T N -1.169 113.388 114.554 0.004 0.000 2.951 135 T HA -0.076 4.275 4.350 0.001 0.000 0.268 135 T C 1.683 176.370 174.700 -0.022 0.000 1.073 135 T CA 1.547 63.645 62.100 -0.003 0.000 1.134 135 T CB -0.496 68.377 68.868 0.008 0.000 0.884 135 T HN 0.608 nan 8.240 nan 0.000 0.479 136 N N 0.050 118.737 118.700 -0.022 0.000 2.409 136 N HA 0.122 4.863 4.740 0.001 0.000 0.174 136 N C 0.597 176.041 175.510 -0.111 0.000 1.037 136 N CA 0.106 53.128 53.050 -0.047 0.000 0.898 136 N CB 0.011 38.494 38.487 -0.006 0.000 1.010 136 N HN 0.388 nan 8.380 nan 0.000 0.445 137 M N 1.512 121.070 119.600 -0.070 0.000 2.241 137 M HA 0.168 4.649 4.480 0.001 0.000 0.335 137 M C -0.896 175.319 176.300 -0.141 0.000 1.122 137 M CA 0.207 55.469 55.300 -0.064 0.000 1.164 137 M CB 0.568 33.180 32.600 0.019 0.000 1.459 137 M HN -0.059 nan 8.290 nan 0.000 0.461 138 N N 3.429 122.036 118.700 -0.154 0.000 2.287 138 N HA 0.456 5.197 4.740 0.001 0.000 0.289 138 N C -2.861 172.661 175.510 0.019 0.000 1.066 138 N CA -1.178 51.772 53.050 -0.167 0.000 0.841 138 N CB 1.703 39.860 38.487 -0.550 0.000 1.599 138 N HN 0.411 nan 8.380 nan 0.000 0.476 139 P HA -0.020 nan 4.420 nan 0.000 0.264 139 P C 0.028 177.394 177.300 0.111 0.000 1.183 139 P CA -0.057 63.094 63.100 0.085 0.000 0.763 139 P CB 0.578 32.324 31.700 0.075 0.000 0.807 140 V N 4.924 124.904 119.914 0.110 0.000 2.720 140 V HA -0.102 4.019 4.120 0.001 0.000 0.307 140 V C 0.890 176.960 176.094 -0.041 0.000 1.071 140 V CA 0.815 63.135 62.300 0.032 0.000 1.199 140 V CB -0.330 31.419 31.823 -0.123 0.000 0.900 140 V HN 0.348 nan 8.190 nan 0.000 0.494 141 I N 5.580 126.046 120.570 -0.172 0.000 2.321 141 I HA 0.335 4.505 4.170 0.001 0.000 0.291 141 I C -0.444 175.462 176.117 -0.352 0.000 0.998 141 I CA -0.046 61.050 61.300 -0.340 0.000 1.227 141 I CB 0.907 38.481 38.000 -0.709 0.000 1.368 141 I HN 0.423 nan 8.210 nan 0.000 0.466 142 F N 5.837 125.668 119.950 -0.197 0.000 2.335 142 F HA 0.523 5.051 4.527 0.001 0.000 0.365 142 F C 0.743 176.515 175.800 -0.046 0.000 1.122 142 F CA -0.402 57.537 58.000 -0.102 0.000 1.151 142 F CB 0.823 39.765 39.000 -0.096 0.000 1.282 142 F HN 0.450 nan 8.300 nan 0.000 0.513 143 A N 2.619 125.489 122.820 0.083 0.000 2.306 143 A HA 0.962 5.283 4.320 0.001 0.000 0.330 143 A C 0.245 177.910 177.584 0.134 0.000 1.146 143 A CA 0.109 52.263 52.037 0.196 0.000 0.827 143 A CB 1.103 20.241 19.000 0.231 0.000 1.178 143 A HN 0.910 nan 8.150 nan 0.000 0.490 144 G N -0.180 108.698 108.800 0.131 0.000 2.356 144 G HA2 0.413 4.374 3.960 0.001 0.000 0.281 144 G HA3 0.413 4.374 3.960 0.001 0.000 0.281 144 G C -1.377 173.550 174.900 0.045 0.000 1.246 144 G CA 0.148 45.288 45.100 0.067 0.000 0.889 144 G HN 0.850 nan 8.290 nan 0.000 0.486 145 D N -0.182 120.232 120.400 0.023 0.000 2.593 145 D HA 0.324 4.964 4.640 0.001 0.000 0.241 145 D C 0.418 176.720 176.300 0.004 0.000 1.257 145 D CA -0.294 53.711 54.000 0.008 0.000 0.828 145 D CB 0.710 41.511 40.800 0.001 0.000 1.049 145 D HN 0.346 nan 8.370 nan 0.000 0.490 146 K N 1.018 121.422 120.400 0.006 0.000 2.138 146 K HA 0.375 4.695 4.320 0.001 0.000 0.251 146 K C -2.418 174.181 176.600 -0.000 0.000 1.015 146 K CA -1.846 54.440 56.287 -0.002 0.000 0.917 146 K CB 0.457 32.950 32.500 -0.012 0.000 1.021 146 K HN -0.001 nan 8.250 nan 0.000 0.485 147 P HA 0.086 nan 4.420 nan 0.000 0.276 147 P C 0.042 177.340 177.300 -0.002 0.000 1.235 147 P CA 0.144 63.239 63.100 -0.007 0.000 0.772 147 P CB 0.824 32.519 31.700 -0.010 0.000 0.871 148 G N 1.328 110.128 108.800 -0.000 0.000 2.137 148 G HA2 -0.220 3.740 3.960 0.001 0.000 0.237 148 G HA3 -0.220 3.740 3.960 0.001 0.000 0.237 148 G C -0.134 174.793 174.900 0.046 0.000 1.002 148 G CA -0.304 44.804 45.100 0.013 0.000 0.702 148 G HN 0.589 nan 8.290 nan 0.000 0.515 149 Q N -0.673 119.155 119.800 0.046 0.000 2.387 149 Q HA 0.523 4.864 4.340 0.001 0.000 0.273 149 Q C -0.250 175.778 176.000 0.047 0.000 1.089 149 Q CA -0.804 55.064 55.803 0.108 0.000 0.824 149 Q CB 1.307 30.109 28.738 0.107 0.000 1.367 149 Q HN 0.434 nan 8.270 nan 0.000 0.443 150 N N -0.088 118.651 118.700 0.065 0.000 2.492 150 N HA 0.297 5.038 4.740 0.001 0.000 0.289 150 N C -0.471 175.054 175.510 0.025 0.000 1.133 150 N CA -0.499 52.456 53.050 -0.158 0.000 0.961 150 N CB 1.257 39.309 38.487 -0.724 0.000 1.186 150 N HN 0.539 nan 8.380 nan 0.000 0.493 151 T N -1.971 112.557 114.554 -0.044 0.000 2.748 151 T HA 0.027 4.378 4.350 0.001 0.000 0.304 151 T C 1.183 175.930 174.700 0.078 0.000 1.041 151 T CA -0.212 61.898 62.100 0.017 0.000 1.033 151 T CB 0.885 69.728 68.868 -0.042 0.000 0.995 151 T HN 0.588 nan 8.240 nan 0.000 0.536 152 K N 0.464 120.894 120.400 0.050 0.000 2.026 152 K HA -0.123 4.197 4.320 0.001 0.000 0.208 152 K C 2.448 178.987 176.600 -0.102 0.000 1.048 152 K CA 1.651 57.936 56.287 -0.004 0.000 0.929 152 K CB -0.566 31.871 32.500 -0.105 0.000 0.713 152 K HN 0.607 nan 8.250 nan 0.000 0.439 153 S N 1.184 116.801 115.700 -0.137 0.000 2.370 153 S HA -0.197 4.273 4.470 0.001 0.000 0.226 153 S C 1.905 176.415 174.600 -0.151 0.000 1.033 153 S CA 1.518 59.620 58.200 -0.163 0.000 1.011 153 S CB -0.332 62.781 63.200 -0.145 0.000 0.852 153 S HN 0.421 nan 8.310 nan 0.000 0.457 154 Q N -0.209 119.493 119.800 -0.163 0.000 2.096 154 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 154 Q C 1.971 177.804 176.000 -0.279 0.000 0.982 154 Q CA 1.610 57.264 55.803 -0.248 0.000 0.850 154 Q CB -0.300 28.237 28.738 -0.335 0.000 0.901 154 Q HN 0.648 nan 8.270 nan 0.000 0.422 155 W N 0.927 122.133 121.300 -0.157 0.000 2.381 155 W HA -0.115 4.545 4.660 0.001 0.000 0.301 155 W C 1.975 178.346 176.519 -0.246 0.000 1.205 155 W CA 0.466 57.702 57.345 -0.181 0.000 1.285 155 W CB -0.142 29.223 29.460 -0.159 0.000 1.133 155 W HN 0.092 nan 8.180 nan 0.000 0.521 156 L N -0.237 120.959 121.223 -0.045 0.000 1.989 156 L HA -0.291 4.049 4.340 0.001 0.000 0.211 156 L C 2.618 179.405 176.870 -0.138 0.000 1.071 156 L CA 1.510 56.257 54.840 -0.154 0.000 0.749 156 L CB -1.260 40.655 42.059 -0.240 0.000 0.890 156 L HN 0.014 nan 8.230 nan 0.000 0.431 157 Q N 0.619 120.339 119.800 -0.135 0.000 2.002 157 Q HA -0.289 4.051 4.340 0.001 0.000 0.204 157 Q C 1.889 177.816 176.000 -0.121 0.000 0.988 157 Q CA 2.273 58.001 55.803 -0.126 0.000 0.843 157 Q CB -0.649 28.010 28.738 -0.131 0.000 0.908 157 Q HN 0.421 nan 8.270 nan 0.000 0.420 158 D N -1.009 119.309 120.400 -0.137 0.000 2.133 158 D HA -0.183 4.457 4.640 0.001 0.000 0.195 158 D C 0.825 177.077 176.300 -0.080 0.000 0.997 158 D CA 1.158 55.087 54.000 -0.120 0.000 0.840 158 D CB 0.240 40.926 40.800 -0.190 0.000 0.947 158 D HN 0.112 nan 8.370 nan 0.000 0.452 159 K N 0.682 121.005 120.400 -0.128 0.000 2.404 159 K HA -0.004 4.316 4.320 0.001 0.000 0.194 159 K C 0.561 177.036 176.600 -0.207 0.000 1.023 159 K CA -0.204 55.916 56.287 -0.279 0.000 1.094 159 K CB -0.340 31.695 32.500 -0.775 0.000 0.841 159 K HN 0.091 nan 8.250 nan 0.000 0.523 160 N N 1.238 119.861 118.700 -0.129 0.000 2.721 160 N HA -0.219 4.521 4.740 0.001 0.000 0.249 160 N C -0.770 174.689 175.510 -0.085 0.000 1.072 160 N CA 0.271 53.270 53.050 -0.085 0.000 0.710 160 N CB -1.621 36.842 38.487 -0.040 0.000 0.993 160 N HN 0.273 nan 8.380 nan 0.000 0.547 161 I N 0.830 121.322 120.570 -0.130 0.000 2.587 161 I HA -0.074 4.097 4.170 0.001 0.000 0.284 161 I C 1.684 177.755 176.117 -0.077 0.000 1.134 161 I CA -0.071 61.172 61.300 -0.096 0.000 1.410 161 I CB 0.572 38.507 38.000 -0.109 0.000 1.392 161 I HN 0.061 nan 8.210 nan 0.000 0.545 162 R N 6.414 126.876 120.500 -0.064 0.000 2.223 162 R HA 0.363 4.704 4.340 0.001 0.000 0.198 162 R C 0.022 176.256 176.300 -0.110 0.000 0.984 162 R CA 0.573 56.630 56.100 -0.071 0.000 1.018 162 R CB -0.027 30.248 30.300 -0.042 0.000 0.945 162 R HN 0.510 nan 8.270 nan 0.000 0.479 163 I N 0.262 120.731 120.570 -0.168 0.000 2.571 163 I HA 0.274 4.445 4.170 0.001 0.000 0.289 163 I C -1.403 174.485 176.117 -0.382 0.000 1.115 163 I CA -0.973 60.135 61.300 -0.320 0.000 1.045 163 I CB 2.468 40.211 38.000 -0.428 0.000 1.238 163 I HN -0.224 nan 8.210 nan 0.000 0.424 164 F N 6.649 126.273 119.950 -0.544 0.000 2.477 164 F HA 0.559 5.086 4.527 0.001 0.000 0.335 164 F C -1.283 174.219 175.800 -0.497 0.000 1.130 164 F CA -0.605 57.113 58.000 -0.470 0.000 0.948 164 F CB 1.086 39.934 39.000 -0.253 0.000 1.154 164 F HN 0.200 nan 8.300 nan 0.000 0.439 165 Y N 3.532 123.215 120.300 -1.028 0.000 2.330 165 Y HA 0.718 5.269 4.550 0.001 0.000 0.336 165 Y C 0.587 176.122 175.900 -0.608 0.000 1.036 165 Y CA -0.609 57.092 58.100 -0.666 0.000 1.125 165 Y CB 1.820 39.860 38.460 -0.699 0.000 1.194 165 Y HN 0.767 nan 8.280 nan 0.000 0.469 166 G N 1.279 110.035 108.800 -0.073 0.000 2.523 166 G HA2 0.223 4.184 3.960 0.001 0.000 0.291 166 G HA3 0.223 4.184 3.960 0.001 0.000 0.291 166 G C -0.830 174.124 174.900 0.090 0.000 1.450 166 G CA -0.686 44.416 45.100 0.004 0.000 0.790 166 G HN 0.519 nan 8.290 nan 0.000 0.496 167 D N -1.107 119.362 120.400 0.115 0.000 2.392 167 D HA 0.119 4.759 4.640 0.001 0.000 0.206 167 D C 0.717 177.072 176.300 0.092 0.000 1.046 167 D CA 0.214 54.276 54.000 0.102 0.000 0.865 167 D CB 0.565 41.428 40.800 0.105 0.000 0.969 167 D HN 0.187 nan 8.370 nan 0.000 0.509 168 S N 0.894 116.666 115.700 0.119 0.000 2.617 168 S HA 0.143 4.614 4.470 0.001 0.000 0.283 168 S C 0.432 175.127 174.600 0.159 0.000 1.189 168 S CA -0.636 57.629 58.200 0.108 0.000 1.036 168 S CB 2.115 65.394 63.200 0.133 0.000 1.014 168 S HN -0.056 nan 8.310 nan 0.000 0.522 169 D N 2.480 122.989 120.400 0.182 0.000 2.116 169 D HA -0.186 4.455 4.640 0.001 0.000 0.193 169 D C 1.725 178.142 176.300 0.195 0.000 0.998 169 D CA 1.806 56.011 54.000 0.342 0.000 0.836 169 D CB -0.530 40.506 40.800 0.393 0.000 0.951 169 D HN 0.752 nan 8.370 nan 0.000 0.449 170 N N 0.681 119.461 118.700 0.133 0.000 2.272 170 N HA -0.164 4.576 4.740 0.001 0.000 0.185 170 N C 0.968 176.514 175.510 0.061 0.000 1.014 170 N CA 1.316 54.405 53.050 0.064 0.000 0.870 170 N CB -0.199 38.334 38.487 0.075 0.000 0.975 170 N HN 0.088 nan 8.380 nan 0.000 0.433 171 D N 0.450 120.940 120.400 0.151 0.000 2.117 171 D HA -0.060 4.581 4.640 0.001 0.000 0.198 171 D C 1.852 178.257 176.300 0.176 0.000 0.982 171 D CA 0.781 54.942 54.000 0.268 0.000 0.828 171 D CB -0.041 40.983 40.800 0.373 0.000 0.967 171 D HN 0.293 nan 8.370 nan 0.000 0.464 172 I N 1.466 122.090 120.570 0.089 0.000 2.353 172 I HA -0.153 4.017 4.170 0.001 0.000 0.248 172 I C 2.537 178.537 176.117 -0.194 0.000 1.119 172 I CA 1.139 62.434 61.300 -0.008 0.000 1.417 172 I CB -1.606 36.432 38.000 0.063 0.000 1.078 172 I HN 0.059 nan 8.210 nan 0.000 0.421 173 T N -0.299 114.068 114.554 -0.311 0.000 2.867 173 T HA 0.009 4.360 4.350 0.001 0.000 0.268 173 T C 2.052 176.617 174.700 -0.225 0.000 1.057 173 T CA 1.029 62.902 62.100 -0.379 0.000 1.136 173 T CB -0.432 68.196 68.868 -0.400 0.000 0.874 173 T HN 0.265 nan 8.240 nan 0.000 0.466 174 A N 1.891 124.606 122.820 -0.176 0.000 1.898 174 A HA 0.406 4.727 4.320 0.001 0.000 0.216 174 A C 2.809 180.265 177.584 -0.213 0.000 1.181 174 A CA 1.630 53.549 52.037 -0.197 0.000 0.620 174 A CB -1.369 17.485 19.000 -0.242 0.000 0.819 174 A HN 0.681 nan 8.150 nan 0.000 0.442 175 A N -0.272 122.438 122.820 -0.183 0.000 1.858 175 A HA -0.160 4.160 4.320 0.001 0.000 0.216 175 A C 2.144 179.648 177.584 -0.134 0.000 1.190 175 A CA 1.994 53.946 52.037 -0.142 0.000 0.617 175 A CB -0.501 18.470 19.000 -0.047 0.000 0.827 175 A HN 0.363 nan 8.150 nan 0.000 0.443 176 R N 0.501 120.915 120.500 -0.145 0.000 2.113 176 R HA -0.163 4.177 4.340 0.001 0.000 0.244 176 R C 1.665 177.887 176.300 -0.130 0.000 1.142 176 R CA 1.860 57.874 56.100 -0.143 0.000 0.953 176 R CB -1.046 29.136 30.300 -0.196 0.000 0.860 176 R HN 0.599 nan 8.270 nan 0.000 0.438 177 D N -0.808 119.507 120.400 -0.143 0.000 2.133 177 D HA -0.137 4.503 4.640 0.001 0.000 0.195 177 D C 1.485 177.719 176.300 -0.109 0.000 0.997 177 D CA 1.826 55.753 54.000 -0.123 0.000 0.840 177 D CB -0.111 40.612 40.800 -0.128 0.000 0.947 177 D HN 0.312 nan 8.370 nan 0.000 0.452 178 V N -3.505 116.339 119.914 -0.118 0.000 3.444 178 V HA 0.512 4.633 4.120 0.001 0.000 0.308 178 V C 1.236 177.275 176.094 -0.092 0.000 1.371 178 V CA 0.505 62.741 62.300 -0.107 0.000 1.141 178 V CB 0.003 31.753 31.823 -0.122 0.000 1.037 178 V HN 0.222 nan 8.190 nan 0.000 0.433 179 G N 0.082 108.830 108.800 -0.088 0.000 2.160 179 G HA2 -0.092 3.868 3.960 0.001 0.000 0.251 179 G HA3 -0.092 3.868 3.960 0.001 0.000 0.251 179 G C 0.366 175.221 174.900 -0.074 0.000 1.008 179 G CA 0.458 45.514 45.100 -0.073 0.000 0.724 179 G HN 1.644 nan 8.290 nan 0.000 0.514 180 A N -0.596 122.171 122.820 -0.088 0.000 2.257 180 A HA 0.838 5.158 4.320 0.001 0.000 0.289 180 A C 0.729 178.261 177.584 -0.087 0.000 1.095 180 A CA 0.239 52.223 52.037 -0.088 0.000 0.836 180 A CB 0.444 19.386 19.000 -0.096 0.000 1.111 180 A HN 1.142 nan 8.150 nan 0.000 0.497 181 R N 0.772 121.212 120.500 -0.100 0.000 2.220 181 R HA 0.429 4.770 4.340 0.001 0.000 0.340 181 R C 0.231 176.446 176.300 -0.143 0.000 1.076 181 R CA 0.473 56.507 56.100 -0.111 0.000 0.920 181 R CB 0.035 30.266 30.300 -0.116 0.000 1.062 181 R HN 0.777 nan 8.270 nan 0.000 0.469 182 G N 5.375 114.115 108.800 -0.100 0.000 2.333 182 G HA2 0.405 4.365 3.960 0.001 0.000 0.290 182 G HA3 0.405 4.365 3.960 0.001 0.000 0.290 182 G C -0.390 174.447 174.900 -0.105 0.000 1.150 182 G CA -0.652 44.402 45.100 -0.077 0.000 0.895 182 G HN 0.624 nan 8.290 nan 0.000 0.444 183 I N 1.922 122.387 120.570 -0.176 0.000 2.406 183 I HA 0.330 4.500 4.170 0.001 0.000 0.290 183 I C 0.296 176.426 176.117 0.023 0.000 0.999 183 I CA -1.009 60.237 61.300 -0.091 0.000 1.124 183 I CB 2.042 39.974 38.000 -0.114 0.000 1.289 183 I HN 0.376 nan 8.210 nan 0.000 0.441 184 R N 6.282 126.804 120.500 0.037 0.000 2.390 184 R HA 0.549 4.889 4.340 0.001 0.000 0.291 184 R C -1.055 175.301 176.300 0.094 0.000 1.070 184 R CA 0.078 56.215 56.100 0.062 0.000 1.014 184 R CB 0.599 30.918 30.300 0.031 0.000 1.007 184 R HN 0.554 nan 8.270 nan 0.000 0.466 185 I N 5.433 126.064 120.570 0.103 0.000 2.441 185 I HA 0.238 4.408 4.170 0.001 0.000 0.295 185 I C -0.277 175.903 176.117 0.105 0.000 0.994 185 I CA -1.017 60.346 61.300 0.106 0.000 1.144 185 I CB 1.724 39.785 38.000 0.103 0.000 1.314 185 I HN 0.453 nan 8.210 nan 0.000 0.445 186 L N 5.779 127.072 121.223 0.117 0.000 2.410 186 L HA 0.299 4.640 4.340 0.001 0.000 0.273 186 L C 0.647 177.587 176.870 0.117 0.000 1.152 186 L CA -0.149 54.764 54.840 0.122 0.000 0.855 186 L CB 0.257 42.406 42.059 0.151 0.000 1.129 186 L HN 0.551 nan 8.230 nan 0.000 0.463 187 R N 2.877 123.444 120.500 0.111 0.000 2.442 187 R HA 0.403 4.743 4.340 0.001 0.000 0.291 187 R C -0.112 176.277 176.300 0.150 0.000 1.069 187 R CA -0.432 55.747 56.100 0.132 0.000 1.022 187 R CB 0.840 31.191 30.300 0.084 0.000 0.976 187 R HN 0.748 nan 8.270 nan 0.000 0.443 188 A N 2.846 125.791 122.820 0.209 0.000 2.462 188 A HA 0.056 4.377 4.320 0.001 0.000 0.243 188 A C 1.144 178.833 177.584 0.175 0.000 1.076 188 A CA 0.274 52.421 52.037 0.183 0.000 0.773 188 A CB 0.391 19.491 19.000 0.165 0.000 1.010 188 A HN 0.993 nan 8.150 nan 0.000 0.493 189 S N 1.327 117.095 115.700 0.113 0.000 2.515 189 S HA -0.135 4.335 4.470 0.001 0.000 0.231 189 S C 0.899 175.561 174.600 0.103 0.000 0.987 189 S CA 0.927 59.182 58.200 0.092 0.000 0.936 189 S CB -0.433 62.802 63.200 0.060 0.000 0.766 189 S HN 0.894 nan 8.310 nan 0.000 0.528 190 N N 1.302 120.083 118.700 0.135 0.000 2.270 190 N HA 0.147 4.888 4.740 0.001 0.000 0.198 190 N C 0.156 175.876 175.510 0.351 0.000 1.117 190 N CA 0.025 53.173 53.050 0.163 0.000 0.845 190 N CB -0.290 38.245 38.487 0.079 0.000 0.980 190 N HN 0.278 nan 8.380 nan 0.000 0.486 191 S N 0.276 116.216 115.700 0.400 0.000 2.573 191 S HA 0.062 4.533 4.470 0.001 0.000 0.277 191 S C 1.296 175.983 174.600 0.145 0.000 1.346 191 S CA 0.179 58.548 58.200 0.282 0.000 1.034 191 S CB 0.374 63.713 63.200 0.233 0.000 0.879 191 S HN 0.513 nan 8.310 nan 0.000 0.528 192 T N 1.861 116.467 114.554 0.087 0.000 3.129 192 T HA 0.093 4.444 4.350 0.001 0.000 0.251 192 T C 0.262 175.096 174.700 0.223 0.000 1.117 192 T CA 0.050 62.233 62.100 0.138 0.000 1.034 192 T CB -0.260 68.719 68.868 0.185 0.000 0.968 192 T HN 0.574 nan 8.240 nan 0.000 0.526 193 Y N 2.911 123.228 120.300 0.029 0.000 2.477 193 Y HA 0.554 5.105 4.550 0.001 0.000 0.349 193 Y C -0.316 175.611 175.900 0.045 0.000 0.977 193 Y CA -1.959 56.155 58.100 0.024 0.000 1.214 193 Y CB 0.033 38.469 38.460 -0.040 0.000 1.124 193 Y HN -0.040 nan 8.280 nan 0.000 0.521 194 K N 6.039 126.564 120.400 0.208 0.000 2.482 194 K HA 0.486 4.806 4.320 0.001 0.000 0.257 194 K C -2.523 174.109 176.600 0.053 0.000 0.969 194 K CA -1.719 54.604 56.287 0.059 0.000 0.842 194 K CB 1.296 33.851 32.500 0.091 0.000 1.359 194 K HN 0.511 nan 8.250 nan 0.000 0.441 195 P HA 0.258 nan 4.420 nan 0.000 0.272 195 P C -0.141 177.112 177.300 -0.078 0.000 1.230 195 P CA -0.502 62.588 63.100 -0.017 0.000 0.788 195 P CB 0.470 32.166 31.700 -0.006 0.000 0.949 196 L N 2.188 123.384 121.223 -0.044 0.000 2.543 196 L HA 0.078 4.418 4.340 0.001 0.000 0.285 196 L C -1.708 175.122 176.870 -0.065 0.000 1.236 196 L CA -1.336 53.473 54.840 -0.052 0.000 0.871 196 L CB -0.858 41.202 42.059 0.000 0.000 1.121 196 L HN 0.313 nan 8.230 nan 0.000 0.501 197 P HA 0.074 nan 4.420 nan 0.000 0.274 197 P C -0.965 176.308 177.300 -0.044 0.000 1.237 197 P CA -0.506 62.557 63.100 -0.062 0.000 0.793 197 P CB 0.451 32.124 31.700 -0.044 0.000 0.977 198 Q N 0.980 120.739 119.800 -0.068 0.000 2.553 198 Q HA 0.335 4.676 4.340 0.001 0.000 0.221 198 Q C -0.164 175.774 176.000 -0.104 0.000 1.219 198 Q CA -0.223 55.530 55.803 -0.084 0.000 0.955 198 Q CB 0.160 28.828 28.738 -0.118 0.000 1.399 198 Q HN 0.463 nan 8.270 nan 0.000 0.551 199 A N 0.929 123.710 122.820 -0.065 0.000 2.561 199 A HA 0.365 4.685 4.320 0.001 0.000 0.251 199 A C 1.322 178.808 177.584 -0.163 0.000 1.062 199 A CA 1.030 53.019 52.037 -0.079 0.000 0.761 199 A CB -0.226 18.746 19.000 -0.047 0.000 0.986 199 A HN 0.931 nan 8.150 nan 0.000 0.510 200 G N 1.015 109.721 108.800 -0.156 0.000 2.195 200 G HA2 0.041 4.001 3.960 0.001 0.000 0.224 200 G HA3 0.041 4.001 3.960 0.001 0.000 0.224 200 G C 1.137 175.925 174.900 -0.187 0.000 0.990 200 G CA 0.789 45.776 45.100 -0.190 0.000 0.639 200 G HN 2.001 nan 8.290 nan 0.000 0.514 201 A N -0.410 122.239 122.820 -0.285 0.000 2.186 201 A HA 0.403 4.724 4.320 0.001 0.000 0.219 201 A C 1.539 178.723 177.584 -0.667 0.000 1.159 201 A CA 1.868 53.609 52.037 -0.493 0.000 0.680 201 A CB -0.467 18.133 19.000 -0.668 0.000 0.787 201 A HN 0.784 nan 8.150 nan 0.000 0.467 202 F N -1.393 118.534 119.950 -0.039 0.000 2.654 202 F HA 0.411 4.938 4.527 0.001 0.000 0.303 202 F C 1.674 177.455 175.800 -0.031 0.000 1.099 202 F CA -0.006 57.975 58.000 -0.030 0.000 1.270 202 F CB 0.023 39.008 39.000 -0.026 0.000 1.024 202 F HN 0.269 nan 8.300 nan 0.000 0.548 203 G N 0.572 109.407 108.800 0.057 0.000 2.148 203 G HA2 -0.271 3.689 3.960 0.001 0.000 0.254 203 G HA3 -0.271 3.689 3.960 0.001 0.000 0.254 203 G C 0.315 175.254 174.900 0.064 0.000 0.981 203 G CA 0.376 45.502 45.100 0.044 0.000 0.670 203 G HN 0.410 nan 8.290 nan 0.000 0.528 204 E N 1.051 121.289 120.200 0.064 0.000 2.345 204 E HA 0.375 4.726 4.350 0.001 0.000 0.259 204 E C 0.078 176.641 176.600 -0.061 0.000 1.117 204 E CA -0.504 55.913 56.400 0.028 0.000 0.913 204 E CB 0.816 30.551 29.700 0.059 0.000 1.057 204 E HN 0.475 nan 8.360 nan 0.000 0.432 205 E N 0.204 120.315 120.200 -0.148 0.000 2.414 205 E HA 0.203 4.554 4.350 0.001 0.000 0.263 205 E C -0.660 175.848 176.600 -0.153 0.000 1.000 205 E CA -0.119 56.111 56.400 -0.282 0.000 0.914 205 E CB 1.107 30.613 29.700 -0.323 0.000 0.948 205 E HN 0.259 nan 8.360 nan 0.000 0.444 206 V N 4.672 124.481 119.914 -0.175 0.000 2.540 206 V HA 0.306 4.426 4.120 0.001 0.000 0.302 206 V C 0.098 176.270 176.094 0.129 0.000 1.035 206 V CA -0.772 61.470 62.300 -0.096 0.000 0.873 206 V CB 1.375 32.974 31.823 -0.373 0.000 0.992 206 V HN 0.557 nan 8.190 nan 0.000 0.428 207 I N 4.631 125.312 120.570 0.186 0.000 2.496 207 I HA 0.220 4.391 4.170 0.001 0.000 0.285 207 I C 0.457 176.764 176.117 0.316 0.000 1.080 207 I CA -0.457 60.973 61.300 0.216 0.000 1.404 207 I CB 1.491 39.561 38.000 0.116 0.000 1.403 207 I HN 0.578 nan 8.210 nan 0.000 0.539 208 V N 4.166 124.221 119.914 0.236 0.000 2.740 208 V HA 0.172 4.292 4.120 0.001 0.000 0.303 208 V C 0.727 176.776 176.094 -0.076 0.000 1.054 208 V CA -0.630 61.677 62.300 0.011 0.000 1.106 208 V CB 0.651 32.398 31.823 -0.127 0.000 0.957 208 V HN 1.004 nan 8.190 nan 0.000 0.486 209 N N 1.754 120.363 118.700 -0.152 0.000 2.741 209 N HA -0.185 4.556 4.740 0.001 0.000 0.250 209 N C 0.926 176.217 175.510 -0.365 0.000 1.115 209 N CA 1.385 54.312 53.050 -0.207 0.000 0.724 209 N CB -1.825 36.550 38.487 -0.188 0.000 1.090 209 N HN 1.258 nan 8.380 nan 0.000 0.558 210 S N -0.658 114.949 115.700 -0.155 0.000 2.634 210 S HA 0.011 4.481 4.470 0.001 0.000 0.221 210 S C 1.393 175.943 174.600 -0.084 0.000 0.952 210 S CA 0.046 58.161 58.200 -0.141 0.000 0.930 210 S CB 0.287 63.487 63.200 0.000 0.000 0.780 210 S HN 0.420 nan 8.310 nan 0.000 0.498 211 E N 1.305 121.469 120.200 -0.060 0.000 2.418 211 E HA -0.060 4.290 4.350 0.001 0.000 0.197 211 E C 0.292 176.963 176.600 0.118 0.000 1.026 211 E CA 0.258 56.697 56.400 0.065 0.000 0.862 211 E CB -0.540 29.236 29.700 0.127 0.000 0.799 211 E HN 0.857 nan 8.360 nan 0.000 0.518 212 Y N 0.000 120.316 120.300 0.027 0.000 2.660 212 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 212 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 212 Y CB 0.000 38.442 38.460 -0.030 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758