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 3fo2_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLLESGPG LVAPSQSLSI TcTVSGFSLT NYGVDWVRQP PGKGLEWVGV DATA SEQUENCE IWSGGSTNYN SALMSRLSIS KDNSKSQVFL KMNSLQTDDT AVYYcAKHWG DATA SEQUENCE GYYIPYGMDH WGQGTTVTVS SASTKGPSVF PLAPXXXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE P 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.256 176.300 -0.074 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 2 V N 2.220 122.026 119.914 -0.181 0.000 2.455 2 V HA 0.323 4.439 4.120 -0.007 0.000 0.273 2 V C 0.129 176.082 176.094 -0.235 0.000 1.045 2 V CA 0.197 62.327 62.300 -0.284 0.000 0.976 2 V CB 0.893 32.257 31.823 -0.765 0.000 0.993 2 V HN 0.358 nan 8.190 nan 0.000 0.475 3 Q N 4.230 123.995 119.800 -0.059 0.000 2.421 3 Q HA 0.779 5.115 4.340 -0.007 0.000 0.280 3 Q C -1.789 174.242 176.000 0.051 0.000 1.085 3 Q CA -0.832 54.966 55.803 -0.007 0.000 0.807 3 Q CB 2.884 31.618 28.738 -0.007 0.000 1.405 3 Q HN 0.537 nan 8.270 nan 0.000 0.419 4 L N 1.799 123.053 121.223 0.053 0.000 2.431 4 L HA 0.646 4.982 4.340 -0.007 0.000 0.266 4 L C -1.597 175.293 176.870 0.034 0.000 0.978 4 L CA -0.414 54.448 54.840 0.037 0.000 0.822 4 L CB 2.130 44.207 42.059 0.030 0.000 1.310 4 L HN 0.509 nan 8.230 nan 0.000 0.409 5 L N 1.959 123.188 121.223 0.011 0.000 2.476 5 L HA 0.633 4.969 4.340 -0.007 0.000 0.269 5 L C -1.022 175.868 176.870 0.034 0.000 0.965 5 L CA -0.143 54.714 54.840 0.029 0.000 0.845 5 L CB 1.824 43.894 42.059 0.018 0.000 1.259 5 L HN 0.528 nan 8.230 nan 0.000 0.403 6 E N 2.391 122.631 120.200 0.067 0.000 2.301 6 E HA 0.667 5.013 4.350 -0.007 0.000 0.275 6 E C -0.909 175.742 176.600 0.085 0.000 1.030 6 E CA -0.260 56.212 56.400 0.119 0.000 0.852 6 E CB 1.496 31.308 29.700 0.187 0.000 1.060 6 E HN 0.527 nan 8.360 nan 0.000 0.401 7 S N 0.885 116.640 115.700 0.092 0.000 2.594 7 S HA 0.840 5.306 4.470 -0.007 0.000 0.296 7 S C -0.409 174.210 174.600 0.031 0.000 1.124 7 S CA -0.750 57.479 58.200 0.048 0.000 1.011 7 S CB 1.772 64.998 63.200 0.042 0.000 1.016 7 S HN 0.629 nan 8.310 nan 0.000 0.485 8 G N 1.764 110.560 108.800 -0.006 0.000 2.687 8 G HA2 0.664 4.620 3.960 -0.007 0.000 0.291 8 G HA3 0.664 4.620 3.960 -0.007 0.000 0.291 8 G C -2.457 172.411 174.900 -0.053 0.000 1.420 8 G CA -0.993 44.082 45.100 -0.042 0.000 0.796 8 G HN 0.458 nan 8.290 nan 0.000 0.485 9 P HA 0.141 nan 4.420 nan 0.000 0.236 9 P C 1.472 178.730 177.300 -0.069 0.000 1.177 9 P CA 1.481 64.543 63.100 -0.064 0.000 0.773 9 P CB 0.583 32.244 31.700 -0.065 0.000 0.878 10 G N 0.334 109.089 108.800 -0.075 0.000 3.444 10 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.222 10 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.222 10 G C -0.304 174.549 174.900 -0.078 0.000 1.358 10 G CA 0.260 45.309 45.100 -0.085 0.000 0.880 10 G HN 0.541 nan 8.290 nan 0.000 0.555 11 L N 1.044 122.230 121.223 -0.062 0.000 2.381 11 L HA 0.825 5.160 4.340 -0.007 0.000 0.274 11 L C -0.437 176.426 176.870 -0.012 0.000 0.988 11 L CA -0.979 53.842 54.840 -0.032 0.000 0.824 11 L CB 2.282 44.337 42.059 -0.007 0.000 1.263 11 L HN 0.449 nan 8.230 nan 0.000 0.410 12 V N 3.844 123.759 119.914 0.002 0.000 2.789 12 V HA 0.858 4.973 4.120 -0.007 0.000 0.311 12 V C 0.083 176.193 176.094 0.027 0.000 1.073 12 V CA -0.572 61.727 62.300 -0.001 0.000 0.921 12 V CB 1.651 33.455 31.823 -0.032 0.000 1.009 12 V HN 0.959 nan 8.190 nan 0.000 0.426 13 A N 5.401 128.235 122.820 0.024 0.000 2.302 13 A HA 0.851 5.167 4.320 -0.007 0.000 0.285 13 A C -2.525 175.073 177.584 0.023 0.000 1.105 13 A CA -1.537 50.521 52.037 0.035 0.000 0.816 13 A CB 0.213 19.230 19.000 0.029 0.000 1.067 13 A HN 0.635 nan 8.150 nan 0.000 0.489 14 P HA 0.123 nan 4.420 nan 0.000 0.270 14 P C 0.729 178.035 177.300 0.009 0.000 1.223 14 P CA 1.351 64.464 63.100 0.021 0.000 0.785 14 P CB 0.920 32.636 31.700 0.026 0.000 0.923 15 S N -1.487 114.215 115.700 0.003 0.000 2.298 15 S HA -0.271 4.195 4.470 -0.007 0.000 0.240 15 S C 0.405 174.996 174.600 -0.014 0.000 1.197 15 S CA 1.318 59.515 58.200 -0.005 0.000 1.575 15 S CB -2.115 61.083 63.200 -0.003 0.000 2.016 15 S HN 0.620 nan 8.310 nan 0.000 0.604 16 Q N 0.963 120.754 119.800 -0.016 0.000 2.162 16 Q HA 0.743 5.078 4.340 -0.007 0.000 0.197 16 Q C -0.220 175.756 176.000 -0.041 0.000 1.013 16 Q CA -0.328 55.460 55.803 -0.026 0.000 1.040 16 Q CB 1.060 29.786 28.738 -0.020 0.000 1.114 16 Q HN 0.416 nan 8.270 nan 0.000 0.547 17 S N 0.258 115.926 115.700 -0.053 0.000 2.608 17 S HA 0.546 5.012 4.470 -0.007 0.000 0.291 17 S C -1.251 173.293 174.600 -0.094 0.000 1.146 17 S CA -0.641 57.514 58.200 -0.075 0.000 1.043 17 S CB 0.940 64.095 63.200 -0.075 0.000 1.037 17 S HN 0.362 nan 8.310 nan 0.000 0.520 18 L N 2.106 123.251 121.223 -0.131 0.000 2.362 18 L HA 0.708 5.044 4.340 -0.007 0.000 0.275 18 L C -0.916 175.836 176.870 -0.196 0.000 0.998 18 L CA 0.100 54.834 54.840 -0.177 0.000 0.820 18 L CB 1.803 43.712 42.059 -0.250 0.000 1.270 18 L HN 0.533 nan 8.230 nan 0.000 0.415 19 S N 6.031 121.628 115.700 -0.172 0.000 2.605 19 S HA 0.727 5.192 4.470 -0.007 0.000 0.308 19 S C -0.629 173.886 174.600 -0.143 0.000 1.113 19 S CA -0.379 57.731 58.200 -0.150 0.000 1.049 19 S CB 0.995 64.138 63.200 -0.095 0.000 1.001 19 S HN 0.531 nan 8.310 nan 0.000 0.480 20 I N 2.274 122.741 120.570 -0.172 0.000 2.509 20 I HA 0.427 4.593 4.170 -0.007 0.000 0.293 20 I C -0.228 175.933 176.117 0.073 0.000 1.020 20 I CA -0.512 60.723 61.300 -0.109 0.000 1.088 20 I CB 2.363 40.191 38.000 -0.287 0.000 1.267 20 I HN 0.401 nan 8.210 nan 0.000 0.430 21 T N 3.920 118.579 114.554 0.174 0.000 2.823 21 T HA 0.261 4.607 4.350 -0.007 0.000 0.279 21 T C -0.847 173.988 174.700 0.224 0.000 0.998 21 T CA -0.388 61.850 62.100 0.229 0.000 0.994 21 T CB 1.476 70.473 68.868 0.215 0.000 0.960 21 T HN 0.653 nan 8.240 nan 0.000 0.448 22 c N 4.253 122.953 118.600 0.168 0.000 2.281 22 c HA 0.655 5.220 4.570 -0.007 0.000 0.323 22 c C 0.305 174.335 174.090 -0.101 0.000 1.270 22 c CA -0.311 56.026 56.329 0.015 0.000 1.559 22 c CB -1.094 41.300 42.510 -0.195 0.000 2.239 22 c HN 0.924 nan 8.230 nan 0.000 0.488 23 T N 5.347 119.858 114.554 -0.071 0.000 2.795 23 T HA 0.549 4.895 4.350 -0.007 0.000 0.282 23 T C -0.241 174.394 174.700 -0.110 0.000 0.980 23 T CA -0.314 61.727 62.100 -0.100 0.000 1.012 23 T CB 1.426 70.260 68.868 -0.057 0.000 0.936 23 T HN 0.594 nan 8.240 nan 0.000 0.457 24 V N 2.132 121.940 119.914 -0.176 0.000 2.815 24 V HA 0.811 4.927 4.120 -0.007 0.000 0.314 24 V C -0.169 175.759 176.094 -0.277 0.000 1.064 24 V CA -0.500 61.660 62.300 -0.232 0.000 0.952 24 V CB 2.343 33.920 31.823 -0.409 0.000 1.020 24 V HN 0.914 nan 8.190 nan 0.000 0.439 25 S N 1.113 116.676 115.700 -0.228 0.000 2.541 25 S HA 0.646 5.112 4.470 -0.007 0.000 0.271 25 S C 0.440 174.987 174.600 -0.088 0.000 1.133 25 S CA 0.436 58.534 58.200 -0.170 0.000 0.876 25 S CB 1.569 64.717 63.200 -0.086 0.000 1.105 25 S HN 1.902 nan 8.310 nan 0.000 0.470 26 G N 1.802 110.556 108.800 -0.077 0.000 2.184 26 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.264 26 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.264 26 G C -0.167 174.807 174.900 0.124 0.000 0.975 26 G CA 1.036 46.143 45.100 0.012 0.000 0.642 26 G HN 1.565 nan 8.290 nan 0.000 0.536 27 F N -1.249 118.636 119.950 -0.109 0.000 2.711 27 F HA 0.856 5.379 4.527 -0.007 0.000 0.313 27 F C -0.427 175.368 175.800 -0.009 0.000 1.141 27 F CA -1.486 56.469 58.000 -0.075 0.000 0.941 27 F CB 1.132 39.974 39.000 -0.263 0.000 1.349 27 F HN 0.325 nan 8.300 nan 0.000 0.464 28 S N 1.194 116.946 115.700 0.086 0.000 2.489 28 S HA 0.512 4.977 4.470 -0.007 0.000 0.291 28 S C 0.633 175.303 174.600 0.117 0.000 1.151 28 S CA -0.772 57.419 58.200 -0.014 0.000 1.082 28 S CB 0.863 64.099 63.200 0.060 0.000 1.019 28 S HN 0.804 nan 8.310 nan 0.000 0.492 29 L N 3.585 124.779 121.223 -0.047 0.000 2.275 29 L HA -0.037 4.299 4.340 -0.007 0.000 0.215 29 L C 2.740 179.664 176.870 0.090 0.000 1.119 29 L CA 1.435 56.301 54.840 0.043 0.000 0.790 29 L CB -0.860 41.167 42.059 -0.054 0.000 0.919 29 L HN 0.887 nan 8.230 nan 0.000 0.443 30 T N -3.989 110.602 114.554 0.060 0.000 3.025 30 T HA -0.091 4.255 4.350 -0.007 0.000 0.270 30 T C 1.450 176.179 174.700 0.048 0.000 1.126 30 T CA 1.103 63.235 62.100 0.054 0.000 1.105 30 T CB -0.168 68.719 68.868 0.031 0.000 0.884 30 T HN 0.268 nan 8.240 nan 0.000 0.522 31 N N -0.461 118.282 118.700 0.071 0.000 2.273 31 N HA 0.203 4.939 4.740 -0.007 0.000 0.192 31 N C -0.993 174.345 175.510 -0.287 0.000 1.132 31 N CA 0.120 53.105 53.050 -0.108 0.000 0.887 31 N CB 0.652 39.055 38.487 -0.140 0.000 1.048 31 N HN 0.473 nan 8.380 nan 0.000 0.490 32 Y N -0.027 120.356 120.300 0.138 0.000 2.442 32 Y HA 0.570 5.115 4.550 -0.007 0.000 0.344 32 Y C 0.874 176.802 175.900 0.047 0.000 0.976 32 Y CA -1.335 56.836 58.100 0.119 0.000 1.040 32 Y CB 1.511 40.042 38.460 0.118 0.000 1.228 32 Y HN -0.174 nan 8.280 nan 0.000 0.451 33 G N 1.061 109.918 108.800 0.096 0.000 2.606 33 G HA2 0.474 4.430 3.960 -0.007 0.000 0.252 33 G HA3 0.474 4.430 3.960 -0.007 0.000 0.252 33 G C -1.172 173.285 174.900 -0.738 0.000 1.206 33 G CA -0.308 44.586 45.100 -0.344 0.000 0.861 33 G HN 0.445 nan 8.290 nan 0.000 0.561 34 V N 1.353 120.841 119.914 -0.709 0.000 2.686 34 V HA 0.302 4.417 4.120 -0.007 0.000 0.306 34 V C -0.899 174.876 176.094 -0.531 0.000 1.065 34 V CA -0.884 61.078 62.300 -0.563 0.000 0.894 34 V CB 2.066 33.662 31.823 -0.378 0.000 1.004 34 V HN 0.772 nan 8.190 nan 0.000 0.424 35 D N 2.393 122.536 120.400 -0.430 0.000 2.229 35 D HA 0.364 5.000 4.640 -0.007 0.000 0.249 35 D C -1.135 174.920 176.300 -0.408 0.000 1.027 35 D CA -0.177 53.676 54.000 -0.245 0.000 0.923 35 D CB 2.213 43.023 40.800 0.016 0.000 1.174 35 D HN 0.440 nan 8.370 nan 0.000 0.443 36 W N 0.847 122.030 121.300 -0.194 0.000 2.478 36 W HA 0.445 5.101 4.660 -0.007 0.000 0.318 36 W C -0.511 175.924 176.519 -0.139 0.000 1.062 36 W CA -0.554 56.718 57.345 -0.121 0.000 1.210 36 W CB 1.467 30.869 29.460 -0.096 0.000 1.325 36 W HN -0.067 nan 8.180 nan 0.000 0.496 37 V N 4.454 124.540 119.914 0.288 0.000 2.709 37 V HA 0.570 4.686 4.120 -0.007 0.000 0.308 37 V C -0.233 176.057 176.094 0.327 0.000 1.062 37 V CA -1.309 61.163 62.300 0.287 0.000 0.901 37 V CB 1.843 33.896 31.823 0.383 0.000 1.003 37 V HN 0.593 nan 8.190 nan 0.000 0.425 38 R N 3.163 123.747 120.500 0.140 0.000 2.832 38 R HA 0.828 5.164 4.340 -0.007 0.000 0.271 38 R C -0.960 175.357 176.300 0.027 0.000 0.996 38 R CA -0.918 55.123 56.100 -0.098 0.000 0.977 38 R CB 2.226 32.152 30.300 -0.623 0.000 1.168 38 R HN 0.640 nan 8.270 nan 0.000 0.482 39 Q N 2.178 121.974 119.800 -0.006 0.000 2.337 39 Q HA 0.411 4.746 4.340 -0.007 0.000 0.264 39 Q C -2.559 173.434 176.000 -0.011 0.000 1.007 39 Q CA -2.234 53.606 55.803 0.061 0.000 0.727 39 Q CB 2.350 31.209 28.738 0.202 0.000 1.256 39 Q HN 0.450 nan 8.270 nan 0.000 0.467 40 P HA 0.184 nan 4.420 nan 0.000 0.274 40 P C -2.579 174.740 177.300 0.031 0.000 1.231 40 P CA -1.392 61.709 63.100 0.003 0.000 0.790 40 P CB 0.021 31.730 31.700 0.015 0.000 0.951 41 P HA -0.018 nan 4.420 nan 0.000 0.256 41 P C 1.058 178.389 177.300 0.053 0.000 1.173 41 P CA 1.671 64.802 63.100 0.052 0.000 0.768 41 P CB -0.511 31.230 31.700 0.068 0.000 0.758 42 G N 1.582 110.412 108.800 0.051 0.000 2.184 42 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.264 42 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.264 42 G C 0.345 175.270 174.900 0.041 0.000 0.975 42 G CA 0.337 45.465 45.100 0.047 0.000 0.642 42 G HN 0.471 nan 8.290 nan 0.000 0.536 43 K N 0.075 120.500 120.400 0.042 0.000 2.354 43 K HA 0.765 5.081 4.320 -0.007 0.000 0.238 43 K C 1.116 177.740 176.600 0.041 0.000 1.068 43 K CA 0.039 56.350 56.287 0.040 0.000 0.925 43 K CB 0.218 32.742 32.500 0.041 0.000 1.286 43 K HN 0.398 nan 8.250 nan 0.000 0.500 44 G N -0.073 108.753 108.800 0.043 0.000 2.580 44 G HA2 0.385 4.341 3.960 -0.007 0.000 0.278 44 G HA3 0.385 4.341 3.960 -0.007 0.000 0.278 44 G C -0.519 174.419 174.900 0.064 0.000 1.212 44 G CA -0.691 44.436 45.100 0.045 0.000 0.939 44 G HN 0.339 nan 8.290 nan 0.000 0.513 45 L N 0.134 121.399 121.223 0.071 0.000 2.416 45 L HA 0.264 4.600 4.340 -0.007 0.000 0.272 45 L C 0.220 177.177 176.870 0.145 0.000 1.161 45 L CA 0.325 55.235 54.840 0.117 0.000 0.845 45 L CB 0.512 42.643 42.059 0.120 0.000 1.119 45 L HN 0.500 nan 8.230 nan 0.000 0.464 46 E N 2.056 122.358 120.200 0.169 0.000 2.224 46 E HA 0.153 4.499 4.350 -0.007 0.000 0.265 46 E C -1.441 175.317 176.600 0.264 0.000 0.878 46 E CA -0.702 55.813 56.400 0.192 0.000 0.759 46 E CB 1.910 31.683 29.700 0.122 0.000 1.164 46 E HN 0.419 nan 8.360 nan 0.000 0.414 47 W N 4.380 125.754 121.300 0.123 0.000 2.266 47 W HA 0.177 4.833 4.660 -0.007 0.000 0.317 47 W C -0.100 176.509 176.519 0.150 0.000 1.310 47 W CA -0.005 57.422 57.345 0.137 0.000 1.207 47 W CB 0.703 30.231 29.460 0.114 0.000 1.199 47 W HN 0.365 nan 8.180 nan 0.000 0.544 48 V N 5.411 125.035 119.914 -0.484 0.000 2.690 48 V HA 0.506 4.622 4.120 -0.007 0.000 0.240 48 V C 1.047 176.634 176.094 -0.845 0.000 1.078 48 V CA 1.026 63.074 62.300 -0.419 0.000 1.102 48 V CB -0.431 31.334 31.823 -0.097 0.000 0.800 48 V HN 0.799 nan 8.190 nan 0.000 0.479 49 G N -1.091 106.957 108.800 -1.253 0.000 2.441 49 G HA2 0.495 4.451 3.960 -0.007 0.000 0.294 49 G HA3 0.495 4.451 3.960 -0.007 0.000 0.294 49 G C -2.231 172.390 174.900 -0.465 0.000 1.393 49 G CA 0.263 44.778 45.100 -0.976 0.000 0.796 49 G HN 0.303 nan 8.290 nan 0.000 0.494 50 V N -0.065 119.744 119.914 -0.174 0.000 2.808 50 V HA 0.800 4.915 4.120 -0.007 0.000 0.308 50 V C -1.347 174.562 176.094 -0.308 0.000 1.099 50 V CA -0.893 61.286 62.300 -0.201 0.000 0.920 50 V CB 1.639 33.285 31.823 -0.294 0.000 1.014 50 V HN 1.019 nan 8.190 nan 0.000 0.425 51 I N 6.553 126.955 120.570 -0.280 0.000 2.362 51 I HA 0.546 4.712 4.170 -0.007 0.000 0.289 51 I C -0.590 175.395 176.117 -0.219 0.000 0.994 51 I CA -0.394 60.804 61.300 -0.171 0.000 1.158 51 I CB 0.908 38.905 38.000 -0.006 0.000 1.315 51 I HN 0.794 nan 8.210 nan 0.000 0.451 52 W N 4.779 126.109 121.300 0.050 0.000 2.086 52 W HA 0.210 4.866 4.660 -0.007 0.000 0.355 52 W C 1.880 178.428 176.519 0.049 0.000 1.313 52 W CA 0.004 57.389 57.345 0.067 0.000 1.358 52 W CB 0.538 30.056 29.460 0.097 0.000 1.166 52 W HN 0.623 nan 8.180 nan 0.000 0.630 53 S N -0.215 115.692 115.700 0.345 0.000 2.383 53 S HA -0.148 4.317 4.470 -0.007 0.000 0.229 53 S C 1.778 176.474 174.600 0.161 0.000 1.030 53 S CA 1.260 59.578 58.200 0.195 0.000 1.002 53 S CB -1.098 62.193 63.200 0.151 0.000 0.829 53 S HN 0.729 nan 8.310 nan 0.000 0.467 54 G N 0.153 109.063 108.800 0.183 0.000 2.744 54 G HA2 0.412 4.367 3.960 -0.007 0.000 0.211 54 G HA3 0.412 4.367 3.960 -0.007 0.000 0.211 54 G C 1.048 176.030 174.900 0.137 0.000 1.143 54 G CA 0.191 45.371 45.100 0.133 0.000 0.788 54 G HN 1.376 nan 8.290 nan 0.000 0.534 55 G N -0.508 108.400 108.800 0.180 0.000 2.231 55 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.206 55 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.206 55 G C 0.718 175.726 174.900 0.180 0.000 0.996 55 G CA 0.576 45.770 45.100 0.156 0.000 0.645 55 G HN 1.390 nan 8.290 nan 0.000 0.498 56 S N 0.597 116.433 115.700 0.228 0.000 2.579 56 S HA 0.616 5.081 4.470 -0.007 0.000 0.275 56 S C 0.317 175.113 174.600 0.327 0.000 1.345 56 S CA 1.044 59.390 58.200 0.243 0.000 1.031 56 S CB 1.495 64.820 63.200 0.207 0.000 0.892 56 S HN 1.669 nan 8.310 nan 0.000 0.529 57 T N -0.214 114.449 114.554 0.182 0.000 2.916 57 T HA 0.694 5.040 4.350 -0.007 0.000 0.292 57 T C -1.081 173.551 174.700 -0.112 0.000 1.055 57 T CA -1.028 61.045 62.100 -0.045 0.000 1.009 57 T CB 1.060 69.756 68.868 -0.287 0.000 1.118 57 T HN 0.732 nan 8.240 nan 0.000 0.497 58 N N -0.182 118.390 118.700 -0.214 0.000 2.284 58 N HA 0.661 5.397 4.740 -0.007 0.000 0.289 58 N C -1.860 173.483 175.510 -0.278 0.000 1.179 58 N CA -0.748 52.242 53.050 -0.100 0.000 0.774 58 N CB 1.717 40.415 38.487 0.352 0.000 1.548 58 N HN 0.616 nan 8.380 nan 0.000 0.473 59 Y N -0.470 119.987 120.300 0.263 0.000 2.570 59 Y HA 0.417 4.963 4.550 -0.007 0.000 0.345 59 Y C 0.266 176.303 175.900 0.229 0.000 1.014 59 Y CA -1.104 57.041 58.100 0.075 0.000 1.063 59 Y CB 0.970 39.459 38.460 0.049 0.000 1.272 59 Y HN 0.449 nan 8.280 nan 0.000 0.477 60 N N 0.578 119.413 118.700 0.224 0.000 2.458 60 N HA -0.038 4.697 4.740 -0.007 0.000 0.258 60 N C 0.517 176.182 175.510 0.258 0.000 1.219 60 N CA 0.650 53.891 53.050 0.318 0.000 0.902 60 N CB 1.203 39.769 38.487 0.133 0.000 1.076 60 N HN 0.760 nan 8.380 nan 0.000 0.455 61 S N 3.408 119.258 115.700 0.250 0.000 2.356 61 S HA -0.152 4.314 4.470 -0.007 0.000 0.223 61 S C 1.886 176.559 174.600 0.120 0.000 1.032 61 S CA 1.401 59.706 58.200 0.175 0.000 1.005 61 S CB -0.383 62.908 63.200 0.152 0.000 0.867 61 S HN 0.787 nan 8.310 nan 0.000 0.449 62 A N 0.907 123.795 122.820 0.114 0.000 1.972 62 A HA 0.065 4.381 4.320 -0.007 0.000 0.219 62 A C 1.929 179.547 177.584 0.057 0.000 1.169 62 A CA 1.103 53.188 52.037 0.080 0.000 0.635 62 A CB -0.473 18.576 19.000 0.083 0.000 0.810 62 A HN 0.485 nan 8.150 nan 0.000 0.446 63 L N -0.808 120.448 121.223 0.056 0.000 2.616 63 L HA 0.123 4.459 4.340 -0.007 0.000 0.229 63 L C 2.410 179.256 176.870 -0.040 0.000 1.110 63 L CA 0.508 55.355 54.840 0.012 0.000 0.884 63 L CB -0.189 41.877 42.059 0.011 0.000 1.115 63 L HN 0.630 nan 8.230 nan 0.000 0.481 64 M N -1.059 118.534 119.600 -0.012 0.000 2.394 64 M HA -0.056 4.419 4.480 -0.007 0.000 0.264 64 M C 2.164 178.375 176.300 -0.148 0.000 1.073 64 M CA 1.874 57.117 55.300 -0.094 0.000 1.111 64 M CB -0.506 32.136 32.600 0.070 0.000 1.401 64 M HN 0.175 nan 8.290 nan 0.000 0.448 65 S N 1.151 116.808 115.700 -0.071 0.000 2.423 65 S HA -0.029 4.437 4.470 -0.007 0.000 0.231 65 S C 1.762 176.303 174.600 -0.097 0.000 1.014 65 S CA 0.618 58.778 58.200 -0.066 0.000 0.965 65 S CB -0.471 62.713 63.200 -0.028 0.000 0.785 65 S HN 0.711 nan 8.310 nan 0.000 0.495 66 R N 0.085 120.518 120.500 -0.112 0.000 2.509 66 R HA 0.502 4.838 4.340 -0.007 0.000 0.300 66 R C -0.559 175.642 176.300 -0.166 0.000 0.985 66 R CA -0.095 55.937 56.100 -0.114 0.000 1.092 66 R CB 0.296 30.550 30.300 -0.075 0.000 1.237 66 R HN 0.338 nan 8.270 nan 0.000 0.546 67 L N 1.388 122.451 121.223 -0.266 0.000 2.385 67 L HA 0.426 4.762 4.340 -0.007 0.000 0.273 67 L C -0.756 175.817 176.870 -0.496 0.000 0.990 67 L CA -0.610 54.021 54.840 -0.349 0.000 0.821 67 L CB 2.212 44.033 42.059 -0.397 0.000 1.279 67 L HN 0.066 nan 8.230 nan 0.000 0.412 68 S N 4.043 119.575 115.700 -0.281 0.000 2.536 68 S HA 0.742 5.208 4.470 -0.007 0.000 0.287 68 S C -0.929 173.716 174.600 0.076 0.000 1.101 68 S CA -0.747 57.383 58.200 -0.117 0.000 0.950 68 S CB 2.046 65.220 63.200 -0.044 0.000 1.056 68 S HN 0.443 nan 8.310 nan 0.000 0.481 69 I N 2.651 123.411 120.570 0.317 0.000 2.509 69 I HA 0.637 4.803 4.170 -0.007 0.000 0.293 69 I C 0.029 176.297 176.117 0.252 0.000 1.020 69 I CA -0.290 61.165 61.300 0.260 0.000 1.088 69 I CB 2.332 40.508 38.000 0.293 0.000 1.267 69 I HN 0.990 nan 8.210 nan 0.000 0.430 70 S N 5.001 120.867 115.700 0.276 0.000 2.720 70 S HA 0.840 5.306 4.470 -0.007 0.000 0.287 70 S C -1.034 173.757 174.600 0.318 0.000 1.168 70 S CA -0.901 57.467 58.200 0.281 0.000 0.832 70 S CB 2.562 65.923 63.200 0.269 0.000 1.166 70 S HN 0.698 nan 8.310 nan 0.000 0.493 71 K N -0.578 119.987 120.400 0.276 0.000 2.548 71 K HA 0.643 4.958 4.320 -0.007 0.000 0.282 71 K C -2.243 174.493 176.600 0.227 0.000 1.006 71 K CA -0.797 55.578 56.287 0.146 0.000 0.892 71 K CB 1.683 34.191 32.500 0.014 0.000 1.499 71 K HN 0.468 nan 8.250 nan 0.000 0.433 72 D N 0.570 121.045 120.400 0.125 0.000 2.421 72 D HA 0.250 4.886 4.640 -0.007 0.000 0.254 72 D C -0.280 176.034 176.300 0.023 0.000 1.238 72 D CA -0.384 53.696 54.000 0.135 0.000 0.919 72 D CB 1.192 42.138 40.800 0.244 0.000 1.152 72 D HN 0.563 nan 8.370 nan 0.000 0.552 73 N N 0.859 119.571 118.700 0.021 0.000 2.104 73 N HA -0.184 4.552 4.740 -0.007 0.000 0.190 73 N C 1.863 177.359 175.510 -0.024 0.000 1.024 73 N CA 1.475 54.519 53.050 -0.010 0.000 0.853 73 N CB -0.098 38.395 38.487 0.010 0.000 1.008 73 N HN 0.498 nan 8.380 nan 0.000 0.424 74 S N 0.426 116.126 115.700 0.000 0.000 2.382 74 S HA -0.050 4.415 4.470 -0.007 0.000 0.228 74 S C 1.598 176.188 174.600 -0.016 0.000 1.027 74 S CA 0.961 59.158 58.200 -0.005 0.000 0.991 74 S CB -0.174 63.033 63.200 0.011 0.000 0.823 74 S HN 0.264 nan 8.310 nan 0.000 0.469 75 K N 0.732 121.129 120.400 -0.005 0.000 2.404 75 K HA 0.282 4.598 4.320 -0.007 0.000 0.194 75 K C -0.011 176.548 176.600 -0.068 0.000 1.023 75 K CA 0.402 56.682 56.287 -0.011 0.000 1.094 75 K CB 0.131 32.660 32.500 0.048 0.000 0.841 75 K HN 0.289 nan 8.250 nan 0.000 0.523 76 S N 1.487 117.122 115.700 -0.109 0.000 3.682 76 S HA -0.179 4.287 4.470 -0.007 0.000 0.354 76 S C -0.561 173.908 174.600 -0.219 0.000 1.034 76 S CA 0.740 58.825 58.200 -0.191 0.000 1.084 76 S CB -1.121 61.946 63.200 -0.221 0.000 0.903 76 S HN 0.448 nan 8.310 nan 0.000 0.470 77 Q N -0.372 119.278 119.800 -0.250 0.000 2.375 77 Q HA 0.698 5.034 4.340 -0.007 0.000 0.271 77 Q C -0.694 174.907 176.000 -0.665 0.000 1.074 77 Q CA -0.776 54.765 55.803 -0.437 0.000 0.808 77 Q CB 2.354 30.811 28.738 -0.467 0.000 1.327 77 Q HN 0.227 nan 8.270 nan 0.000 0.441 78 V N 2.553 122.091 119.914 -0.627 0.000 2.604 78 V HA 0.576 4.692 4.120 -0.007 0.000 0.305 78 V C -1.121 174.747 176.094 -0.378 0.000 1.043 78 V CA -0.720 61.323 62.300 -0.428 0.000 0.888 78 V CB 1.169 32.914 31.823 -0.130 0.000 0.995 78 V HN 0.567 nan 8.190 nan 0.000 0.429 79 F N 4.089 124.186 119.950 0.245 0.000 2.507 79 F HA 0.696 5.219 4.527 -0.007 0.000 0.325 79 F C -0.239 175.579 175.800 0.031 0.000 1.116 79 F CA -0.690 57.393 58.000 0.138 0.000 0.930 79 F CB 1.750 40.778 39.000 0.046 0.000 1.146 79 F HN 0.315 nan 8.300 nan 0.000 0.447 80 L N 3.781 124.929 121.223 -0.125 0.000 2.329 80 L HA 0.641 4.977 4.340 -0.007 0.000 0.279 80 L C -0.995 175.689 176.870 -0.309 0.000 1.014 80 L CA -0.530 54.016 54.840 -0.491 0.000 0.814 80 L CB 1.550 42.794 42.059 -1.358 0.000 1.257 80 L HN 0.710 nan 8.230 nan 0.000 0.424 81 K N 5.804 126.063 120.400 -0.236 0.000 2.507 81 K HA 0.527 4.842 4.320 -0.007 0.000 0.251 81 K C -1.722 174.757 176.600 -0.202 0.000 0.943 81 K CA -0.636 55.536 56.287 -0.191 0.000 0.794 81 K CB 1.886 34.313 32.500 -0.121 0.000 1.188 81 K HN 0.736 nan 8.250 nan 0.000 0.428 82 M N 3.847 123.328 119.600 -0.199 0.000 2.263 82 M HA 0.393 4.868 4.480 -0.007 0.000 0.295 82 M C -1.335 174.889 176.300 -0.127 0.000 1.028 82 M CA -0.714 54.485 55.300 -0.168 0.000 0.921 82 M CB 1.623 34.116 32.600 -0.178 0.000 1.601 82 M HN 0.600 nan 8.290 nan 0.000 0.440 83 N N 1.057 119.695 118.700 -0.103 0.000 2.447 83 N HA 0.408 5.144 4.740 -0.007 0.000 0.271 83 N C -0.547 174.928 175.510 -0.057 0.000 1.226 83 N CA -0.242 52.762 53.050 -0.077 0.000 0.980 83 N CB 1.144 39.590 38.487 -0.068 0.000 1.206 83 N HN 0.779 nan 8.380 nan 0.000 0.558 84 S N -0.492 115.182 115.700 -0.043 0.000 3.524 84 S HA -0.183 4.283 4.470 -0.007 0.000 0.377 84 S C 0.137 174.726 174.600 -0.019 0.000 0.949 84 S CA 0.075 58.258 58.200 -0.027 0.000 1.264 84 S CB -1.646 61.539 63.200 -0.024 0.000 0.918 84 S HN 0.374 nan 8.310 nan 0.000 0.517 85 L N 1.237 122.447 121.223 -0.021 0.000 2.499 85 L HA 0.101 4.437 4.340 -0.007 0.000 0.273 85 L C 1.038 177.914 176.870 0.010 0.000 1.195 85 L CA 0.513 55.348 54.840 -0.009 0.000 0.882 85 L CB 0.334 42.383 42.059 -0.017 0.000 1.133 85 L HN 0.491 nan 8.230 nan 0.000 0.483 86 Q N 1.324 121.138 119.800 0.024 0.000 2.241 86 Q HA 0.289 4.625 4.340 -0.007 0.000 0.262 86 Q C 0.898 176.928 176.000 0.048 0.000 1.014 86 Q CA -0.789 55.034 55.803 0.033 0.000 0.885 86 Q CB 1.440 30.197 28.738 0.032 0.000 1.311 86 Q HN 0.577 nan 8.270 nan 0.000 0.461 87 T N 0.288 114.873 114.554 0.051 0.000 2.699 87 T HA -0.198 4.147 4.350 -0.007 0.000 0.268 87 T C 0.861 175.603 174.700 0.069 0.000 1.036 87 T CA 1.758 63.896 62.100 0.064 0.000 1.147 87 T CB -0.264 68.640 68.868 0.059 0.000 0.862 87 T HN 0.577 nan 8.240 nan 0.000 0.446 88 D N 1.236 121.672 120.400 0.060 0.000 2.244 88 D HA -0.126 4.509 4.640 -0.007 0.000 0.197 88 D C 1.668 178.012 176.300 0.073 0.000 1.006 88 D CA 1.067 55.103 54.000 0.060 0.000 0.888 88 D CB -0.340 40.491 40.800 0.052 0.000 0.912 88 D HN 0.397 nan 8.370 nan 0.000 0.452 89 D N -0.459 119.995 120.400 0.090 0.000 2.363 89 D HA -0.027 4.608 4.640 -0.007 0.000 0.220 89 D C 0.147 176.561 176.300 0.191 0.000 0.994 89 D CA 0.316 54.402 54.000 0.144 0.000 0.890 89 D CB -0.225 40.655 40.800 0.133 0.000 0.906 89 D HN 0.090 nan 8.370 nan 0.000 0.530 90 T N 1.532 116.166 114.554 0.132 0.000 2.831 90 T HA 0.367 4.713 4.350 -0.007 0.000 0.291 90 T C 0.233 174.991 174.700 0.097 0.000 0.981 90 T CA 0.174 62.352 62.100 0.131 0.000 1.174 90 T CB 0.510 69.441 68.868 0.105 0.000 0.929 90 T HN 0.157 nan 8.240 nan 0.000 0.532 91 A N 3.264 126.155 122.820 0.119 0.000 2.544 91 A HA 0.593 4.908 4.320 -0.007 0.000 0.291 91 A C -1.013 176.573 177.584 0.003 0.000 1.055 91 A CA -0.814 51.200 52.037 -0.037 0.000 0.651 91 A CB 0.913 19.722 19.000 -0.319 0.000 1.296 91 A HN 0.543 nan 8.150 nan 0.000 0.431 92 V N 1.430 121.291 119.914 -0.088 0.000 2.432 92 V HA 0.351 4.466 4.120 -0.007 0.000 0.271 92 V C -1.027 174.922 176.094 -0.242 0.000 1.046 92 V CA 0.147 62.367 62.300 -0.134 0.000 0.945 92 V CB 0.155 31.850 31.823 -0.214 0.000 0.992 92 V HN 0.630 nan 8.190 nan 0.000 0.471 93 Y N 4.817 125.035 120.300 -0.136 0.000 2.328 93 Y HA 0.565 5.110 4.550 -0.008 0.000 0.337 93 Y C -0.201 175.717 175.900 0.029 0.000 1.008 93 Y CA -0.458 57.670 58.100 0.046 0.000 1.129 93 Y CB 1.044 39.554 38.460 0.083 0.000 1.185 93 Y HN 0.532 nan 8.280 nan 0.000 0.476 94 Y N 1.823 122.370 120.300 0.413 0.000 2.468 94 Y HA 0.556 5.102 4.550 -0.007 0.000 0.342 94 Y C 0.178 176.129 175.900 0.084 0.000 1.021 94 Y CA -1.281 57.001 58.100 0.303 0.000 1.079 94 Y CB 1.309 40.016 38.460 0.410 0.000 1.226 94 Y HN 0.682 nan 8.280 nan 0.000 0.460 95 c N 0.582 119.112 118.600 -0.117 0.000 2.397 95 c HA 1.018 5.584 4.570 -0.007 0.000 0.343 95 c C -0.144 173.679 174.090 -0.446 0.000 1.188 95 c CA -0.859 55.073 56.329 -0.662 0.000 1.992 95 c CB 0.462 42.274 42.510 -1.164 0.000 2.358 95 c HN 1.018 nan 8.230 nan 0.000 0.518 96 A N 1.859 124.310 122.820 -0.616 0.000 2.488 96 A HA 0.685 5.000 4.320 -0.007 0.000 0.298 96 A C -0.805 176.480 177.584 -0.498 0.000 1.044 96 A CA -0.496 51.098 52.037 -0.739 0.000 0.693 96 A CB 0.958 19.084 19.000 -1.456 0.000 1.272 96 A HN 1.034 nan 8.150 nan 0.000 0.402 97 K N 2.145 122.314 120.400 -0.385 0.000 2.249 97 K HA 0.303 4.618 4.320 -0.007 0.000 0.280 97 K C -0.438 176.102 176.600 -0.100 0.000 1.033 97 K CA -0.237 55.851 56.287 -0.330 0.000 0.946 97 K CB 0.221 32.378 32.500 -0.571 0.000 1.005 97 K HN 0.911 nan 8.250 nan 0.000 0.469 98 H N 1.983 121.009 119.070 -0.073 0.000 2.690 98 H HA 0.043 4.594 4.556 -0.007 0.000 0.365 98 H C -1.059 174.404 175.328 0.225 0.000 1.142 98 H CA -0.471 55.626 56.048 0.082 0.000 1.417 98 H CB 0.728 30.569 29.762 0.132 0.000 1.446 98 H HN 0.611 nan 8.280 nan 0.000 0.599 99 W N 1.974 123.374 121.300 0.167 0.000 3.042 99 W HA 0.413 5.069 4.660 -0.007 0.000 0.337 99 W C -0.605 175.934 176.519 0.033 0.000 1.086 99 W CA 0.330 57.744 57.345 0.115 0.000 1.236 99 W CB 1.167 30.659 29.460 0.053 0.000 1.381 99 W HN 1.006 nan 8.180 nan 0.000 0.472 100 G N 2.905 111.112 108.800 -0.988 0.000 2.758 100 G HA2 0.445 4.401 3.960 -0.007 0.000 0.686 100 G HA3 0.445 4.401 3.960 -0.007 0.000 0.686 100 G C 0.274 174.491 174.900 -1.138 0.000 1.389 100 G CA 0.082 44.324 45.100 -1.430 0.000 0.845 100 G HN 2.443 nan 8.290 nan 0.000 0.572 101 G N -0.799 107.049 108.800 -1.585 0.000 2.888 101 G HA2 0.136 4.092 3.960 -0.007 0.000 0.441 101 G HA3 0.136 4.092 3.960 -0.007 0.000 0.441 101 G C 0.334 175.016 174.900 -0.363 0.000 1.461 101 G CA 0.768 45.347 45.100 -0.868 0.000 0.897 101 G HN 2.184 nan 8.290 nan 0.000 0.547 102 Y N -0.304 119.797 120.300 -0.333 0.000 2.453 102 Y HA 0.329 4.875 4.550 -0.007 0.000 0.273 102 Y C 2.795 178.442 175.900 -0.422 0.000 1.130 102 Y CA 1.642 59.498 58.100 -0.406 0.000 1.271 102 Y CB -0.681 37.483 38.460 -0.494 0.000 1.253 102 Y HN 0.525 nan 8.280 nan 0.000 0.512 103 Y N 0.298 120.560 120.300 -0.063 0.000 2.365 103 Y HA 0.198 4.744 4.550 -0.007 0.000 0.293 103 Y C 0.501 176.311 175.900 -0.150 0.000 1.119 103 Y CA 0.722 58.674 58.100 -0.248 0.000 1.203 103 Y CB 0.308 38.565 38.460 -0.338 0.000 1.026 103 Y HN -0.164 nan 8.280 nan 0.000 0.549 104 I N 2.529 123.162 120.570 0.106 0.000 2.436 104 I HA 0.286 4.451 4.170 -0.007 0.000 0.289 104 I C -2.422 173.761 176.117 0.109 0.000 1.010 104 I CA -2.377 59.009 61.300 0.142 0.000 1.098 104 I CB 2.219 40.291 38.000 0.120 0.000 1.266 104 I HN -0.200 nan 8.210 nan 0.000 0.434 105 P HA 0.081 nan 4.420 nan 0.000 0.274 105 P C -0.210 177.188 177.300 0.162 0.000 1.231 105 P CA -0.119 62.959 63.100 -0.036 0.000 0.790 105 P CB 1.058 32.564 31.700 -0.323 0.000 0.951 106 Y N 0.495 120.796 120.300 0.002 0.000 2.337 106 Y HA 0.223 4.769 4.550 -0.007 0.000 0.293 106 Y C 1.832 177.854 175.900 0.203 0.000 1.123 106 Y CA 0.924 59.077 58.100 0.089 0.000 1.201 106 Y CB -0.564 37.929 38.460 0.056 0.000 1.011 106 Y HN 0.562 nan 8.280 nan 0.000 0.545 107 G N -1.324 107.734 108.800 0.430 0.000 2.488 107 G HA2 0.422 4.378 3.960 -0.007 0.000 0.301 107 G HA3 0.422 4.378 3.960 -0.007 0.000 0.301 107 G C -1.379 173.680 174.900 0.266 0.000 1.339 107 G CA -1.011 44.282 45.100 0.322 0.000 0.803 107 G HN -0.113 nan 8.290 nan 0.000 0.482 108 M N 2.281 122.004 119.600 0.206 0.000 2.131 108 M HA 0.221 4.697 4.480 -0.007 0.000 0.345 108 M C 0.736 177.108 176.300 0.120 0.000 1.060 108 M CA -0.707 54.657 55.300 0.107 0.000 1.011 108 M CB 1.434 33.991 32.600 -0.072 0.000 1.328 108 M HN 0.741 nan 8.290 nan 0.000 0.396 109 D N 0.478 120.898 120.400 0.032 0.000 2.144 109 D HA -0.124 4.512 4.640 -0.007 0.000 0.199 109 D C 0.020 176.136 176.300 -0.306 0.000 0.984 109 D CA 1.648 55.529 54.000 -0.198 0.000 0.834 109 D CB -0.044 40.563 40.800 -0.322 0.000 0.955 109 D HN 0.497 nan 8.370 nan 0.000 0.465 110 H N -2.092 116.958 119.070 -0.034 0.000 2.600 110 H HA 0.471 5.023 4.556 -0.007 0.000 0.357 110 H C -1.168 174.163 175.328 0.005 0.000 1.106 110 H CA -0.847 55.215 56.048 0.024 0.000 1.193 110 H CB 1.196 30.892 29.762 -0.111 0.000 1.594 110 H HN -0.041 nan 8.280 nan 0.000 0.526 111 W N 1.231 122.551 121.300 0.033 0.000 2.761 111 W HA 0.564 5.220 4.660 -0.007 0.000 0.340 111 W C 0.601 177.163 176.519 0.071 0.000 1.072 111 W CA -0.944 56.411 57.345 0.018 0.000 1.215 111 W CB 1.322 30.753 29.460 -0.048 0.000 1.420 111 W HN 0.750 nan 8.180 nan 0.000 0.519 112 G N 0.520 109.498 108.800 0.296 0.000 2.651 112 G HA2 0.074 4.030 3.960 -0.007 0.000 0.260 112 G HA3 0.074 4.030 3.960 -0.007 0.000 0.260 112 G C 0.364 175.471 174.900 0.345 0.000 1.216 112 G CA -0.379 44.867 45.100 0.243 0.000 0.913 112 G HN 0.636 nan 8.290 nan 0.000 0.535 113 Q N -0.483 119.452 119.800 0.226 0.000 2.364 113 Q HA 0.179 4.515 4.340 -0.007 0.000 0.207 113 Q C 1.341 177.449 176.000 0.180 0.000 0.970 113 Q CA 0.816 56.742 55.803 0.206 0.000 0.888 113 Q CB -0.082 28.719 28.738 0.105 0.000 0.951 113 Q HN 1.044 nan 8.270 nan 0.000 0.469 114 G N 0.000 108.853 108.800 0.088 0.000 2.690 114 G HA2 -0.183 3.772 3.960 -0.007 0.000 0.686 114 G HA3 -0.183 3.772 3.960 -0.007 0.000 0.686 114 G C -0.778 174.051 174.900 -0.118 0.000 1.277 114 G CA -0.293 44.642 45.100 -0.274 0.000 0.799 114 G HN 0.071 nan 8.290 nan 0.000 0.613 115 T N 0.104 114.604 114.554 -0.091 0.000 2.921 115 T HA 0.685 5.031 4.350 -0.007 0.000 0.297 115 T C 0.097 174.806 174.700 0.016 0.000 1.013 115 T CA 0.378 62.471 62.100 -0.013 0.000 0.990 115 T CB 1.288 70.177 68.868 0.036 0.000 1.023 115 T HN 1.006 nan 8.240 nan 0.000 0.447 116 T N 4.209 118.758 114.554 -0.008 0.000 2.727 116 T HA 0.454 4.799 4.350 -0.007 0.000 0.298 116 T C -0.114 174.597 174.700 0.018 0.000 0.942 116 T CA -0.388 61.716 62.100 0.006 0.000 0.997 116 T CB 0.455 69.303 68.868 -0.034 0.000 0.917 116 T HN 0.452 nan 8.240 nan 0.000 0.487 117 V N 4.613 124.582 119.914 0.093 0.000 2.370 117 V HA 0.388 4.503 4.120 -0.007 0.000 0.279 117 V C 0.487 176.620 176.094 0.065 0.000 1.029 117 V CA -0.685 61.647 62.300 0.054 0.000 0.870 117 V CB 1.433 33.283 31.823 0.045 0.000 0.984 117 V HN 0.869 nan 8.190 nan 0.000 0.451 118 T N 4.527 119.085 114.554 0.007 0.000 2.779 118 T HA 0.438 4.784 4.350 -0.007 0.000 0.280 118 T C -0.183 174.547 174.700 0.050 0.000 0.987 118 T CA -0.333 61.781 62.100 0.024 0.000 0.966 118 T CB 1.539 70.370 68.868 -0.060 0.000 0.933 118 T HN 0.335 nan 8.240 nan 0.000 0.442 119 V N 3.890 123.855 119.914 0.085 0.000 2.334 119 V HA 0.641 4.757 4.120 -0.007 0.000 0.267 119 V C 0.220 176.386 176.094 0.121 0.000 1.040 119 V CA -0.162 62.186 62.300 0.081 0.000 0.866 119 V CB 0.616 32.481 31.823 0.069 0.000 1.019 119 V HN 0.942 nan 8.190 nan 0.000 0.468 120 S N 2.953 118.736 115.700 0.139 0.000 2.547 120 S HA 0.351 4.817 4.470 -0.007 0.000 0.270 120 S C 0.723 175.411 174.600 0.145 0.000 1.150 120 S CA 0.111 58.422 58.200 0.184 0.000 0.850 120 S CB 2.153 65.581 63.200 0.380 0.000 1.118 120 S HN 0.849 nan 8.310 nan 0.000 0.461 121 S N 2.335 118.092 115.700 0.096 0.000 2.558 121 S HA 0.445 4.911 4.470 -0.007 0.000 0.217 121 S C 0.980 175.616 174.600 0.060 0.000 0.975 121 S CA 0.285 58.523 58.200 0.064 0.000 0.912 121 S CB -0.356 62.861 63.200 0.029 0.000 0.776 121 S HN 1.197 nan 8.310 nan 0.000 0.526 122 A N 2.233 125.090 122.820 0.062 0.000 2.366 122 A HA 0.587 4.902 4.320 -0.007 0.000 0.250 122 A C 0.662 178.331 177.584 0.142 0.000 1.099 122 A CA -0.015 52.023 52.037 0.002 0.000 0.794 122 A CB 0.015 18.839 19.000 -0.293 0.000 1.056 122 A HN 0.752 nan 8.150 nan 0.000 0.499 123 S N -0.469 115.301 115.700 0.117 0.000 2.608 123 S HA 0.557 5.022 4.470 -0.007 0.000 0.291 123 S C 0.108 174.879 174.600 0.285 0.000 1.146 123 S CA -0.446 57.854 58.200 0.167 0.000 1.043 123 S CB 0.910 64.167 63.200 0.095 0.000 1.037 123 S HN 0.733 nan 8.310 nan 0.000 0.520 124 T N 2.240 116.942 114.554 0.246 0.000 2.946 124 T HA 0.149 4.494 4.350 -0.007 0.000 0.312 124 T C -0.044 174.816 174.700 0.267 0.000 1.066 124 T CA 0.403 62.664 62.100 0.270 0.000 1.138 124 T CB -0.093 68.866 68.868 0.152 0.000 1.014 124 T HN 0.655 nan 8.240 nan 0.000 0.544 125 K N 1.325 121.932 120.400 0.344 0.000 2.535 125 K HA 0.506 4.821 4.320 -0.007 0.000 0.250 125 K C 0.027 176.790 176.600 0.272 0.000 0.948 125 K CA -0.667 55.772 56.287 0.253 0.000 0.796 125 K CB 1.452 34.070 32.500 0.196 0.000 1.216 125 K HN 0.756 nan 8.250 nan 0.000 0.432 126 G N 3.759 112.686 108.800 0.211 0.000 2.503 126 G HA2 0.335 4.291 3.960 -0.007 0.000 0.257 126 G HA3 0.335 4.291 3.960 -0.007 0.000 0.257 126 G C -2.414 172.507 174.900 0.036 0.000 1.214 126 G CA -0.967 44.231 45.100 0.163 0.000 0.839 126 G HN 0.418 nan 8.290 nan 0.000 0.559 127 P HA 0.249 nan 4.420 nan 0.000 0.277 127 P C -0.404 176.840 177.300 -0.092 0.000 1.240 127 P CA -0.389 62.683 63.100 -0.045 0.000 0.798 127 P CB 1.508 33.101 31.700 -0.178 0.000 0.979 128 S N 0.652 116.282 115.700 -0.116 0.000 2.499 128 S HA 0.364 4.829 4.470 -0.007 0.000 0.279 128 S C -0.082 174.171 174.600 -0.578 0.000 1.219 128 S CA -0.516 57.471 58.200 -0.354 0.000 1.062 128 S CB 0.450 63.471 63.200 -0.298 0.000 0.978 128 S HN 0.195 nan 8.310 nan 0.000 0.489 129 V N 5.051 124.554 119.914 -0.684 0.000 2.378 129 V HA 0.518 4.634 4.120 -0.007 0.000 0.288 129 V C -1.103 174.650 176.094 -0.570 0.000 1.016 129 V CA -0.596 61.410 62.300 -0.490 0.000 0.840 129 V CB 0.459 32.129 31.823 -0.255 0.000 0.994 129 V HN 0.720 nan 8.190 nan 0.000 0.431 130 F N 6.043 126.014 119.950 0.036 0.000 2.508 130 F HA 0.656 5.178 4.527 -0.008 0.000 0.325 130 F C -2.154 173.682 175.800 0.060 0.000 1.090 130 F CA -3.036 54.989 58.000 0.043 0.000 0.945 130 F CB 1.868 40.894 39.000 0.044 0.000 1.156 130 F HN 0.270 nan 8.300 nan 0.000 0.463 131 P HA 0.210 nan 4.420 nan 0.000 0.275 131 P C -0.915 176.496 177.300 0.185 0.000 1.227 131 P CA -0.108 63.109 63.100 0.195 0.000 0.781 131 P CB 1.205 33.003 31.700 0.163 0.000 0.906 132 L N 2.482 123.816 121.223 0.185 0.000 2.283 132 L HA 0.478 4.814 4.340 -0.007 0.000 0.281 132 L C 0.712 177.650 176.870 0.112 0.000 1.033 132 L CA -0.768 54.156 54.840 0.139 0.000 0.848 132 L CB 0.965 43.111 42.059 0.144 0.000 1.226 132 L HN 0.377 nan 8.230 nan 0.000 0.429 133 A N 5.834 128.705 122.820 0.085 0.000 2.331 133 A HA 0.694 5.009 4.320 -0.007 0.000 0.283 133 A C -1.925 175.683 177.584 0.040 0.000 1.142 133 A CA -1.147 50.932 52.037 0.070 0.000 0.812 133 A CB -0.123 18.916 19.000 0.064 0.000 1.074 133 A HN 0.465 nan 8.150 nan 0.000 0.497 143 T N 1.130 115.672 114.554 -0.020 0.000 2.841 143 T HA 0.727 5.073 4.350 -0.007 0.000 0.283 143 T C -0.756 173.918 174.700 -0.043 0.000 1.000 143 T CA 0.406 62.485 62.100 -0.034 0.000 0.977 143 T CB 1.736 70.586 68.868 -0.030 0.000 0.979 143 T HN 0.878 nan 8.240 nan 0.000 0.446 144 A N 2.224 125.002 122.820 -0.069 0.000 2.356 144 A HA 0.868 5.184 4.320 -0.007 0.000 0.310 144 A C -0.254 177.255 177.584 -0.124 0.000 1.075 144 A CA -0.793 51.194 52.037 -0.083 0.000 0.746 144 A CB 1.054 20.003 19.000 -0.085 0.000 1.221 144 A HN 0.998 nan 8.150 nan 0.000 0.443 145 A N 1.972 124.735 122.820 -0.095 0.000 2.301 145 A HA 0.760 5.076 4.320 -0.007 0.000 0.312 145 A C -0.288 177.223 177.584 -0.121 0.000 1.182 145 A CA -0.322 51.650 52.037 -0.109 0.000 0.826 145 A CB 0.073 19.047 19.000 -0.044 0.000 1.134 145 A HN 1.865 nan 8.150 nan 0.000 0.501 146 L N -0.069 121.040 121.223 -0.189 0.000 2.359 146 L HA 1.085 5.421 4.340 -0.007 0.000 0.256 146 L C 0.015 176.833 176.870 -0.087 0.000 1.026 146 L CA -0.302 54.462 54.840 -0.127 0.000 0.828 146 L CB 1.744 43.696 42.059 -0.178 0.000 1.406 146 L HN 1.031 nan 8.230 nan 0.000 0.413 147 G N -1.211 107.674 108.800 0.141 0.000 2.606 147 G HA2 0.612 4.567 3.960 -0.007 0.000 0.300 147 G HA3 0.612 4.567 3.960 -0.007 0.000 0.300 147 G C -2.076 173.102 174.900 0.462 0.000 1.360 147 G CA -0.556 44.755 45.100 0.351 0.000 0.783 147 G HN 0.792 nan 8.290 nan 0.000 0.484 148 c N -0.418 118.429 118.600 0.411 0.000 2.608 148 c HA 0.638 5.204 4.570 -0.007 0.000 0.325 148 c C -0.662 173.550 174.090 0.204 0.000 1.147 148 c CA -0.599 55.871 56.329 0.235 0.000 1.359 148 c CB 0.806 43.357 42.510 0.067 0.000 1.912 148 c HN 0.796 nan 8.230 nan 0.000 0.466 149 L N 4.927 126.267 121.223 0.195 0.000 2.255 149 L HA 0.647 4.983 4.340 -0.007 0.000 0.289 149 L C -0.529 176.433 176.870 0.153 0.000 1.046 149 L CA 0.249 55.216 54.840 0.211 0.000 0.816 149 L CB 0.954 43.180 42.059 0.279 0.000 1.197 149 L HN 0.504 nan 8.230 nan 0.000 0.427 150 V N 5.993 125.988 119.914 0.135 0.000 2.288 150 V HA 0.403 4.518 4.120 -0.007 0.000 0.266 150 V C 0.176 176.397 176.094 0.211 0.000 1.048 150 V CA -0.557 61.792 62.300 0.080 0.000 0.842 150 V CB 0.474 32.313 31.823 0.026 0.000 1.064 150 V HN 0.757 nan 8.190 nan 0.000 0.472 151 K N 2.852 123.356 120.400 0.174 0.000 2.259 151 K HA 0.478 4.793 4.320 -0.007 0.000 0.249 151 K C -0.651 176.073 176.600 0.207 0.000 0.942 151 K CA -0.533 55.890 56.287 0.227 0.000 0.816 151 K CB 1.113 33.788 32.500 0.291 0.000 1.155 151 K HN 0.558 nan 8.250 nan 0.000 0.428 152 D N 1.906 122.391 120.400 0.142 0.000 2.778 152 D HA -0.206 4.430 4.640 -0.007 0.000 0.246 152 D C -1.324 175.050 176.300 0.122 0.000 1.107 152 D CA 1.228 55.275 54.000 0.079 0.000 0.732 152 D CB -1.493 39.362 40.800 0.092 0.000 1.055 152 D HN 0.508 nan 8.370 nan 0.000 0.429 153 Y N -1.573 118.758 120.300 0.053 0.000 2.562 153 Y HA 0.813 5.360 4.550 -0.005 0.000 0.343 153 Y C -0.997 175.045 175.900 0.237 0.000 1.025 153 Y CA -1.701 56.388 58.100 -0.019 0.000 1.082 153 Y CB 1.640 39.892 38.460 -0.346 0.000 1.264 153 Y HN -0.046 nan 8.280 nan 0.000 0.478 154 F N 3.319 123.404 119.950 0.226 0.000 2.650 154 F HA 0.645 5.169 4.527 -0.004 0.000 0.310 154 F C -2.989 173.073 175.800 0.436 0.000 1.112 154 F CA -2.217 55.968 58.000 0.307 0.000 0.986 154 F CB 2.317 41.409 39.000 0.154 0.000 1.285 154 F HN 0.442 nan 8.300 nan 0.000 0.440 155 P HA 0.200 nan 4.420 nan 0.000 0.302 155 P C -0.852 176.454 177.300 0.010 0.000 1.307 155 P CA -0.213 62.464 63.100 -0.705 0.000 0.754 155 P CB 0.821 32.044 31.700 -0.796 0.000 1.298 156 E N 0.248 120.315 120.200 -0.222 0.000 2.422 156 E HA 0.144 4.490 4.350 -0.007 0.000 0.260 156 E C -1.836 174.738 176.600 -0.043 0.000 1.108 156 E CA -0.705 55.620 56.400 -0.127 0.000 0.943 156 E CB -0.455 29.041 29.700 -0.340 0.000 0.961 156 E HN 0.413 nan 8.360 nan 0.000 0.443 157 P HA 0.324 nan 4.420 nan 0.000 0.289 157 P C -0.892 176.421 177.300 0.021 0.000 1.302 157 P CA -0.683 62.420 63.100 0.004 0.000 0.923 157 P CB 1.348 33.029 31.700 -0.031 0.000 1.238 158 V N 0.703 120.553 119.914 -0.108 0.000 2.513 158 V HA 0.499 4.615 4.120 -0.007 0.000 0.299 158 V C 0.589 176.616 176.094 -0.111 0.000 1.035 158 V CA -0.328 61.854 62.300 -0.197 0.000 0.889 158 V CB 1.624 33.132 31.823 -0.526 0.000 0.988 158 V HN 0.809 nan 8.190 nan 0.000 0.440 159 T N 1.879 116.378 114.554 -0.091 0.000 2.867 159 T HA 0.791 5.136 4.350 -0.007 0.000 0.282 159 T C -0.755 173.892 174.700 -0.088 0.000 1.000 159 T CA -0.636 61.425 62.100 -0.065 0.000 1.042 159 T CB 1.643 70.482 68.868 -0.048 0.000 0.973 159 T HN 0.338 nan 8.240 nan 0.000 0.465 160 V N 3.072 122.945 119.914 -0.068 0.000 2.588 160 V HA 0.757 4.873 4.120 -0.007 0.000 0.304 160 V C 0.137 176.181 176.094 -0.084 0.000 1.042 160 V CA -0.701 61.532 62.300 -0.111 0.000 0.877 160 V CB 1.762 33.540 31.823 -0.075 0.000 0.996 160 V HN 1.308 nan 8.190 nan 0.000 0.425 161 S N 2.618 118.215 115.700 -0.172 0.000 2.704 161 S HA 0.834 5.299 4.470 -0.007 0.000 0.296 161 S C -1.786 172.638 174.600 -0.294 0.000 1.138 161 S CA -0.809 57.342 58.200 -0.082 0.000 0.875 161 S CB 1.978 65.165 63.200 -0.022 0.000 1.151 161 S HN 0.517 nan 8.310 nan 0.000 0.500 162 W N 0.678 121.988 121.300 0.017 0.000 2.683 162 W HA 0.538 5.193 4.660 -0.008 0.000 0.329 162 W C -0.384 176.161 176.519 0.044 0.000 1.037 162 W CA -0.243 57.130 57.345 0.046 0.000 1.232 162 W CB 0.974 30.473 29.460 0.065 0.000 1.390 162 W HN 0.837 nan 8.180 nan 0.000 0.465 163 N N 1.852 120.686 118.700 0.224 0.000 2.725 163 N HA -0.238 4.497 4.740 -0.007 0.000 0.251 163 N C 0.174 175.724 175.510 0.066 0.000 1.031 163 N CA 1.663 54.788 53.050 0.125 0.000 0.720 163 N CB -1.709 36.859 38.487 0.136 0.000 0.930 163 N HN 0.522 nan 8.380 nan 0.000 0.543 164 S N -2.991 112.726 115.700 0.028 0.000 3.587 164 S HA -0.131 4.335 4.470 -0.007 0.000 0.337 164 S C 1.399 176.014 174.600 0.024 0.000 1.119 164 S CA 1.765 59.968 58.200 0.006 0.000 0.976 164 S CB -1.594 61.605 63.200 -0.002 0.000 0.922 164 S HN 1.705 nan 8.310 nan 0.000 0.503 165 G N -0.465 108.368 108.800 0.055 0.000 2.194 165 G HA2 -0.102 3.854 3.960 -0.007 0.000 0.236 165 G HA3 -0.102 3.854 3.960 -0.007 0.000 0.236 165 G C 0.878 175.817 174.900 0.065 0.000 0.987 165 G CA 0.853 45.988 45.100 0.060 0.000 0.635 165 G HN 1.701 nan 8.290 nan 0.000 0.520 166 A N -0.897 121.964 122.820 0.068 0.000 2.015 166 A HA 0.512 4.828 4.320 -0.007 0.000 0.219 166 A C 1.162 178.790 177.584 0.073 0.000 1.163 166 A CA 1.623 53.694 52.037 0.057 0.000 0.646 166 A CB 0.025 19.052 19.000 0.045 0.000 0.806 166 A HN 1.125 nan 8.150 nan 0.000 0.448 167 L N -0.678 120.617 121.223 0.120 0.000 2.276 167 L HA 0.490 4.825 4.340 -0.007 0.000 0.286 167 L C 0.920 177.847 176.870 0.095 0.000 1.024 167 L CA 0.557 55.467 54.840 0.118 0.000 0.826 167 L CB 1.445 43.621 42.059 0.195 0.000 1.211 167 L HN 0.156 nan 8.230 nan 0.000 0.422 168 T N 0.456 115.028 114.554 0.030 0.000 3.057 168 T HA 0.211 4.557 4.350 -0.007 0.000 0.254 168 T C 0.509 175.174 174.700 -0.058 0.000 0.965 168 T CA 0.265 62.368 62.100 0.005 0.000 0.978 168 T CB 0.219 69.093 68.868 0.010 0.000 1.169 168 T HN 0.521 nan 8.240 nan 0.000 0.489 169 S N 0.958 116.621 115.700 -0.063 0.000 2.531 169 S HA 0.473 4.939 4.470 -0.007 0.000 0.279 169 S C 1.289 175.798 174.600 -0.152 0.000 1.305 169 S CA 0.319 58.462 58.200 -0.094 0.000 1.058 169 S CB 0.650 63.814 63.200 -0.061 0.000 0.899 169 S HN 0.903 nan 8.310 nan 0.000 0.493 170 G N 1.622 110.296 108.800 -0.209 0.000 2.148 170 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.254 170 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.254 170 G C 0.037 174.695 174.900 -0.403 0.000 0.981 170 G CA -0.007 44.930 45.100 -0.272 0.000 0.670 170 G HN 0.691 nan 8.290 nan 0.000 0.528 171 V N 2.390 122.061 119.914 -0.405 0.000 2.461 171 V HA 0.476 4.592 4.120 -0.007 0.000 0.275 171 V C 0.126 175.904 176.094 -0.526 0.000 1.047 171 V CA -0.605 61.483 62.300 -0.355 0.000 0.955 171 V CB 1.306 33.044 31.823 -0.142 0.000 0.988 171 V HN 0.354 nan 8.190 nan 0.000 0.471 172 H N 2.538 121.523 119.070 -0.141 0.000 2.708 172 H HA 0.362 4.914 4.556 -0.007 0.000 0.320 172 H C -0.343 174.835 175.328 -0.251 0.000 0.991 172 H CA -0.409 55.473 56.048 -0.277 0.000 1.243 172 H CB 1.779 31.258 29.762 -0.472 0.000 1.446 172 H HN 0.506 nan 8.280 nan 0.000 0.502 173 T N 5.148 119.660 114.554 -0.071 0.000 2.753 173 T HA 0.250 4.596 4.350 -0.007 0.000 0.297 173 T C 0.387 175.060 174.700 -0.045 0.000 0.981 173 T CA -0.461 61.655 62.100 0.027 0.000 0.956 173 T CB -0.045 68.874 68.868 0.084 0.000 0.936 173 T HN 0.177 nan 8.240 nan 0.000 0.463 174 F N 4.127 124.157 119.950 0.132 0.000 2.410 174 F HA 0.344 4.867 4.527 -0.006 0.000 0.334 174 F C -1.521 174.339 175.800 0.100 0.000 1.134 174 F CA -2.161 55.902 58.000 0.105 0.000 1.227 174 F CB 0.022 39.078 39.000 0.093 0.000 1.194 174 F HN 0.349 nan 8.300 nan 0.000 0.571 175 P HA 0.125 nan 4.420 nan 0.000 0.266 175 P C -0.881 176.551 177.300 0.220 0.000 1.195 175 P CA -0.296 62.920 63.100 0.194 0.000 0.768 175 P CB 0.367 32.162 31.700 0.159 0.000 0.838 176 A N 2.741 125.680 122.820 0.199 0.000 2.425 176 A HA 0.327 4.643 4.320 -0.007 0.000 0.242 176 A C -0.095 177.637 177.584 0.247 0.000 1.077 176 A CA -0.092 52.092 52.037 0.245 0.000 0.781 176 A CB 0.069 19.216 19.000 0.245 0.000 1.020 176 A HN 0.391 nan 8.150 nan 0.000 0.494 177 V N 2.454 122.509 119.914 0.234 0.000 2.513 177 V HA 0.341 4.456 4.120 -0.007 0.000 0.299 177 V C -0.431 175.737 176.094 0.124 0.000 1.035 177 V CA -0.592 61.805 62.300 0.162 0.000 0.889 177 V CB 1.521 33.394 31.823 0.083 0.000 0.988 177 V HN 0.801 nan 8.190 nan 0.000 0.440 178 L N 5.490 126.721 121.223 0.013 0.000 2.265 178 L HA 0.458 4.794 4.340 -0.007 0.000 0.288 178 L C 0.152 176.913 176.870 -0.182 0.000 1.058 178 L CA 0.525 55.193 54.840 -0.287 0.000 0.809 178 L CB 0.990 42.851 42.059 -0.329 0.000 1.179 178 L HN 0.716 nan 8.230 nan 0.000 0.429 179 Q N 1.656 121.332 119.800 -0.208 0.000 2.199 179 Q HA 0.268 4.604 4.340 -0.007 0.000 0.232 179 Q C 1.201 177.121 176.000 -0.134 0.000 0.969 179 Q CA 0.221 55.947 55.803 -0.127 0.000 0.925 179 Q CB 1.133 29.811 28.738 -0.101 0.000 1.198 179 Q HN 0.810 nan 8.270 nan 0.000 0.494 180 S N -0.835 114.809 115.700 -0.093 0.000 2.447 180 S HA -0.152 4.313 4.470 -0.007 0.000 0.233 180 S C 1.673 176.214 174.600 -0.099 0.000 1.006 180 S CA 1.217 59.365 58.200 -0.086 0.000 0.957 180 S CB -0.311 62.853 63.200 -0.060 0.000 0.773 180 S HN 0.632 nan 8.310 nan 0.000 0.507 181 S N 0.570 116.206 115.700 -0.107 0.000 2.515 181 S HA 0.365 4.831 4.470 -0.007 0.000 0.231 181 S C 1.698 176.194 174.600 -0.174 0.000 0.987 181 S CA 0.510 58.641 58.200 -0.116 0.000 0.936 181 S CB -0.825 62.319 63.200 -0.093 0.000 0.766 181 S HN 1.483 nan 8.310 nan 0.000 0.528 182 G N 0.511 109.181 108.800 -0.217 0.000 2.157 182 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.248 182 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.248 182 G C -0.144 174.517 174.900 -0.398 0.000 0.979 182 G CA 0.267 45.175 45.100 -0.320 0.000 0.650 182 G HN 0.535 nan 8.290 nan 0.000 0.529 183 L N -0.277 120.767 121.223 -0.297 0.000 2.331 183 L HA 0.672 5.008 4.340 -0.007 0.000 0.275 183 L C 0.361 177.022 176.870 -0.348 0.000 1.022 183 L CA -1.512 53.187 54.840 -0.234 0.000 0.812 183 L CB 1.085 43.075 42.059 -0.116 0.000 1.257 183 L HN 0.047 nan 8.230 nan 0.000 0.435 184 Y N 0.676 120.767 120.300 -0.349 0.000 2.307 184 Y HA 0.417 4.964 4.550 -0.004 0.000 0.324 184 Y C 0.577 176.194 175.900 -0.472 0.000 1.238 184 Y CA 0.180 57.965 58.100 -0.525 0.000 1.280 184 Y CB 1.793 39.655 38.460 -0.997 0.000 1.248 184 Y HN 0.498 nan 8.280 nan 0.000 0.508 185 S N 2.945 118.658 115.700 0.022 0.000 2.541 185 S HA 0.848 5.314 4.470 -0.007 0.000 0.271 185 S C -1.748 172.999 174.600 0.245 0.000 1.133 185 S CA -0.635 57.667 58.200 0.169 0.000 0.876 185 S CB 0.655 63.925 63.200 0.116 0.000 1.105 185 S HN 0.606 nan 8.310 nan 0.000 0.470 186 L N 0.845 122.244 121.223 0.293 0.000 2.600 186 L HA 0.994 5.330 4.340 -0.007 0.000 0.257 186 L C -0.760 176.251 176.870 0.234 0.000 1.048 186 L CA -0.668 54.328 54.840 0.260 0.000 0.869 186 L CB 1.388 43.624 42.059 0.295 0.000 1.482 186 L HN 0.667 nan 8.230 nan 0.000 0.408 187 S N -0.752 115.108 115.700 0.266 0.000 2.548 187 S HA 0.854 5.319 4.470 -0.007 0.000 0.286 187 S C -0.715 174.129 174.600 0.408 0.000 1.098 187 S CA -0.449 57.922 58.200 0.285 0.000 0.930 187 S CB 1.571 64.903 63.200 0.221 0.000 1.070 187 S HN 1.021 nan 8.310 nan 0.000 0.480 188 S N 1.009 116.928 115.700 0.364 0.000 2.472 188 S HA 0.771 5.237 4.470 -0.007 0.000 0.303 188 S C -0.464 174.413 174.600 0.462 0.000 1.099 188 S CA -0.465 57.982 58.200 0.412 0.000 1.077 188 S CB 0.655 64.105 63.200 0.416 0.000 1.031 188 S HN 1.588 nan 8.310 nan 0.000 0.487 189 V N 2.419 122.527 119.914 0.323 0.000 2.914 189 V HA 0.973 5.089 4.120 -0.007 0.000 0.314 189 V C -0.673 175.317 176.094 -0.172 0.000 1.084 189 V CA -0.707 61.671 62.300 0.130 0.000 0.963 189 V CB 1.457 33.396 31.823 0.193 0.000 1.025 189 V HN 0.686 nan 8.190 nan 0.000 0.432 190 V N 1.938 121.572 119.914 -0.468 0.000 2.789 190 V HA 0.724 4.840 4.120 -0.007 0.000 0.311 190 V C -0.290 175.553 176.094 -0.419 0.000 1.073 190 V CA 0.116 62.052 62.300 -0.608 0.000 0.921 190 V CB 2.482 33.618 31.823 -1.145 0.000 1.009 190 V HN 1.228 nan 8.190 nan 0.000 0.426 191 T N 5.134 119.506 114.554 -0.303 0.000 2.771 191 T HA 0.712 5.058 4.350 -0.007 0.000 0.281 191 T C -0.735 173.830 174.700 -0.225 0.000 0.982 191 T CA -0.015 61.959 62.100 -0.210 0.000 0.978 191 T CB 0.940 69.745 68.868 -0.105 0.000 0.930 191 T HN 1.211 nan 8.240 nan 0.000 0.447 192 V N 3.196 122.974 119.914 -0.227 0.000 3.160 192 V HA 0.847 4.962 4.120 -0.007 0.000 0.310 192 V C -3.054 172.979 176.094 -0.102 0.000 1.181 192 V CA -3.123 59.062 62.300 -0.190 0.000 1.047 192 V CB 1.745 33.353 31.823 -0.359 0.000 1.068 192 V HN 0.533 nan 8.190 nan 0.000 0.441 193 P HA 0.302 nan 4.420 nan 0.000 0.271 193 P C 0.779 178.079 177.300 0.000 0.000 1.226 193 P CA 0.207 63.302 63.100 -0.009 0.000 0.765 193 P CB 1.082 32.794 31.700 0.020 0.000 0.835 194 S N 2.166 117.861 115.700 -0.007 0.000 2.359 194 S HA -0.215 4.250 4.470 -0.007 0.000 0.224 194 S C 1.938 176.554 174.600 0.026 0.000 1.035 194 S CA 1.831 60.032 58.200 0.002 0.000 1.018 194 S CB -1.451 61.748 63.200 -0.002 0.000 0.876 194 S HN 0.641 nan 8.310 nan 0.000 0.448 195 S N 2.756 118.471 115.700 0.025 0.000 2.413 195 S HA -0.207 4.259 4.470 -0.007 0.000 0.237 195 S C 1.846 176.475 174.600 0.049 0.000 1.044 195 S CA 1.543 59.762 58.200 0.031 0.000 1.024 195 S CB -1.030 62.184 63.200 0.023 0.000 0.829 195 S HN 0.749 nan 8.310 nan 0.000 0.475 196 S N 0.658 116.402 115.700 0.074 0.000 2.593 196 S HA 0.238 4.703 4.470 -0.007 0.000 0.217 196 S C 1.347 176.048 174.600 0.168 0.000 0.966 196 S CA -0.114 58.153 58.200 0.111 0.000 0.914 196 S CB -0.447 62.845 63.200 0.154 0.000 0.776 196 S HN 0.301 nan 8.310 nan 0.000 0.523 197 L N 1.744 123.052 121.223 0.142 0.000 2.456 197 L HA 0.245 4.581 4.340 -0.007 0.000 0.224 197 L C 2.241 179.176 176.870 0.108 0.000 1.148 197 L CA 1.249 56.180 54.840 0.151 0.000 0.825 197 L CB -1.018 41.092 42.059 0.085 0.000 0.937 197 L HN 0.574 nan 8.230 nan 0.000 0.450 198 G N -2.454 106.391 108.800 0.075 0.000 2.784 198 G HA2 -0.039 3.916 3.960 -0.007 0.000 0.208 198 G HA3 -0.039 3.916 3.960 -0.007 0.000 0.208 198 G C 1.525 176.445 174.900 0.033 0.000 1.120 198 G CA 0.806 45.935 45.100 0.049 0.000 0.774 198 G HN 0.400 nan 8.290 nan 0.000 0.528 199 T N -2.763 111.809 114.554 0.029 0.000 3.042 199 T HA 0.248 4.593 4.350 -0.007 0.000 0.245 199 T C 0.959 175.641 174.700 -0.030 0.000 1.029 199 T CA 0.151 62.254 62.100 0.004 0.000 1.120 199 T CB 0.250 69.121 68.868 0.005 0.000 0.917 199 T HN 0.174 nan 8.240 nan 0.000 0.467 200 Q N 1.989 121.758 119.800 -0.052 0.000 2.309 200 Q HA 0.504 4.840 4.340 -0.007 0.000 0.264 200 Q C -0.774 175.062 176.000 -0.274 0.000 1.008 200 Q CA -0.742 54.940 55.803 -0.201 0.000 0.853 200 Q CB 1.929 30.476 28.738 -0.319 0.000 1.314 200 Q HN 0.519 nan 8.270 nan 0.000 0.448 201 T N -0.005 114.371 114.554 -0.298 0.000 2.882 201 T HA 0.468 4.814 4.350 -0.007 0.000 0.287 201 T C -0.954 173.506 174.700 -0.400 0.000 0.992 201 T CA -0.284 61.692 62.100 -0.207 0.000 1.076 201 T CB 0.479 69.300 68.868 -0.077 0.000 0.961 201 T HN 0.389 nan 8.240 nan 0.000 0.490 202 Y N 1.954 122.327 120.300 0.123 0.000 2.331 202 Y HA 0.632 5.177 4.550 -0.007 0.000 0.334 202 Y C 0.002 176.049 175.900 0.246 0.000 0.960 202 Y CA -1.260 56.971 58.100 0.218 0.000 1.130 202 Y CB 1.471 40.065 38.460 0.224 0.000 1.164 202 Y HN 0.616 nan 8.280 nan 0.000 0.458 203 I N 3.757 124.531 120.570 0.340 0.000 2.545 203 I HA 0.429 4.594 4.170 -0.007 0.000 0.292 203 I C -0.694 175.357 176.117 -0.110 0.000 1.040 203 I CA -0.962 60.406 61.300 0.114 0.000 1.068 203 I CB 1.550 39.568 38.000 0.030 0.000 1.251 203 I HN 0.670 nan 8.210 nan 0.000 0.424 204 c N 2.863 121.176 118.600 -0.478 0.000 2.319 204 c HA 0.622 5.188 4.570 -0.007 0.000 0.335 204 c C -0.362 173.418 174.090 -0.516 0.000 1.274 204 c CA -0.836 54.880 56.329 -1.022 0.000 1.806 204 c CB -0.404 41.184 42.510 -1.536 0.000 2.329 204 c HN 0.791 nan 8.230 nan 0.000 0.524 205 N N 2.084 120.514 118.700 -0.449 0.000 2.425 205 N HA 0.606 5.342 4.740 -0.007 0.000 0.268 205 N C -1.020 174.342 175.510 -0.247 0.000 0.991 205 N CA -0.449 52.447 53.050 -0.257 0.000 0.931 205 N CB 1.796 40.183 38.487 -0.168 0.000 1.130 205 N HN 0.650 nan 8.380 nan 0.000 0.493 206 V N 2.116 121.911 119.914 -0.198 0.000 2.487 206 V HA 0.430 4.546 4.120 -0.007 0.000 0.298 206 V C -0.577 175.440 176.094 -0.128 0.000 1.028 206 V CA -0.755 61.438 62.300 -0.177 0.000 0.860 206 V CB 1.542 33.251 31.823 -0.191 0.000 0.991 206 V HN 0.673 nan 8.190 nan 0.000 0.427 207 N N 2.364 120.998 118.700 -0.110 0.000 2.354 207 N HA 0.348 5.084 4.740 -0.007 0.000 0.287 207 N C -0.962 174.525 175.510 -0.039 0.000 1.016 207 N CA -0.451 52.557 53.050 -0.071 0.000 0.871 207 N CB 1.162 39.609 38.487 -0.067 0.000 1.299 207 N HN 0.809 nan 8.380 nan 0.000 0.482 208 H N 3.863 122.848 119.070 -0.140 0.000 2.675 208 H HA 0.228 4.780 4.556 -0.007 0.000 0.258 208 H C 0.284 175.563 175.328 -0.082 0.000 1.271 208 H CA -0.283 55.679 56.048 -0.143 0.000 1.462 208 H CB 0.737 30.403 29.762 -0.161 0.000 1.467 208 H HN 0.578 nan 8.280 nan 0.000 0.501 209 K N 2.490 122.747 120.400 -0.239 0.000 2.074 209 K HA -0.118 4.197 4.320 -0.007 0.000 0.209 209 K C -0.988 175.441 176.600 -0.285 0.000 1.048 209 K CA 1.520 57.680 56.287 -0.211 0.000 0.926 209 K CB -0.638 31.776 32.500 -0.144 0.000 0.713 209 K HN 0.459 nan 8.250 nan 0.000 0.444 210 P HA -0.138 nan 4.420 nan 0.000 0.218 210 P C 1.128 178.270 177.300 -0.264 0.000 1.148 210 P CA 1.447 64.334 63.100 -0.354 0.000 0.822 210 P CB 0.062 31.529 31.700 -0.389 0.000 0.784 211 S N -2.723 112.777 115.700 -0.333 0.000 2.577 211 S HA 0.112 4.578 4.470 -0.007 0.000 0.219 211 S C 0.653 175.238 174.600 -0.026 0.000 0.962 211 S CA -0.272 57.905 58.200 -0.039 0.000 0.921 211 S CB -1.180 62.144 63.200 0.207 0.000 0.789 211 S HN -0.068 nan 8.310 nan 0.000 0.497 212 N N 2.125 120.778 118.700 -0.080 0.000 2.716 212 N HA -0.135 4.601 4.740 -0.007 0.000 0.250 212 N C -0.378 175.122 175.510 -0.017 0.000 1.033 212 N CA 1.439 54.460 53.050 -0.048 0.000 0.727 212 N CB -1.730 36.738 38.487 -0.032 0.000 0.950 212 N HN 0.893 nan 8.380 nan 0.000 0.541 213 T N -2.719 111.837 114.554 0.004 0.000 2.823 213 T HA 0.675 5.021 4.350 -0.007 0.000 0.279 213 T C -0.129 174.568 174.700 -0.004 0.000 0.998 213 T CA -0.781 61.332 62.100 0.021 0.000 0.994 213 T CB 2.496 71.405 68.868 0.068 0.000 0.960 213 T HN 0.119 nan 8.240 nan 0.000 0.448 214 K N 2.145 122.530 120.400 -0.025 0.000 2.471 214 K HA 0.680 4.996 4.320 -0.007 0.000 0.252 214 K C -1.572 174.994 176.600 -0.057 0.000 0.938 214 K CA -0.852 55.407 56.287 -0.046 0.000 0.796 214 K CB 2.535 35.009 32.500 -0.044 0.000 1.161 214 K HN 0.532 nan 8.250 nan 0.000 0.425 215 V N 2.631 122.496 119.914 -0.081 0.000 2.638 215 V HA 0.339 4.454 4.120 -0.007 0.000 0.306 215 V C -1.225 174.802 176.094 -0.112 0.000 1.052 215 V CA -1.004 61.240 62.300 -0.093 0.000 0.885 215 V CB 2.132 33.886 31.823 -0.114 0.000 0.999 215 V HN 0.717 nan 8.190 nan 0.000 0.424 216 D N 3.252 123.594 120.400 -0.096 0.000 2.278 216 D HA 0.584 5.220 4.640 -0.007 0.000 0.245 216 D C -0.535 175.711 176.300 -0.089 0.000 1.052 216 D CA -0.573 53.363 54.000 -0.106 0.000 0.834 216 D CB 2.501 43.254 40.800 -0.077 0.000 1.194 216 D HN 0.390 nan 8.370 nan 0.000 0.481 217 K N 1.194 121.530 120.400 -0.107 0.000 2.463 217 K HA 0.257 4.572 4.320 -0.007 0.000 0.255 217 K C -0.694 175.898 176.600 -0.013 0.000 0.942 217 K CA -0.668 55.585 56.287 -0.057 0.000 0.814 217 K CB 1.445 33.905 32.500 -0.066 0.000 1.122 217 K HN 0.079 nan 8.250 nan 0.000 0.425 218 K N 3.079 123.498 120.400 0.032 0.000 2.339 218 K HA 0.237 4.553 4.320 -0.007 0.000 0.286 218 K C -0.947 175.729 176.600 0.127 0.000 1.050 218 K CA -0.458 55.878 56.287 0.083 0.000 0.956 218 K CB 0.708 33.246 32.500 0.064 0.000 0.990 218 K HN 0.342 nan 8.250 nan 0.000 0.475 219 V N 5.047 125.085 119.914 0.208 0.000 2.347 219 V HA 0.245 4.361 4.120 -0.007 0.000 0.280 219 V C -0.366 175.848 176.094 0.200 0.000 1.021 219 V CA -0.563 61.872 62.300 0.225 0.000 0.847 219 V CB 1.108 33.129 31.823 0.329 0.000 0.990 219 V HN 0.807 nan 8.190 nan 0.000 0.444 220 E N 4.944 125.230 120.200 0.143 0.000 2.277 220 E HA 0.532 4.878 4.350 -0.007 0.000 0.266 220 E C -2.438 174.217 176.600 0.091 0.000 0.901 220 E CA -1.846 54.625 56.400 0.118 0.000 0.782 220 E CB 1.998 31.755 29.700 0.094 0.000 1.228 220 E HN 0.461 nan 8.360 nan 0.000 0.424 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.133 63.100 0.056 0.000 0.800 221 P CB 0.000 31.730 31.700 0.051 0.000 0.726