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 2ix9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTQGISEDL YNRLVEMATI SQAAYADLcN IPSTIIKGEK IYNAQTDING DATA SEQUENCE WILRDDTSKE IITVFRGTGS DTNLQLDTNY TLTPFDTLPQ CNDCEVHGGY DATA SEQUENCE YIGWISVQDQ VESLVKQQAS QYPDYALTVT GHSLGASMAA LTAAQLSATY DATA SEQUENCE DNVRLYTFGE PRSGNQAFAS YMNDAFQVSS PETTQYFRVT HSNDGIPNLP DATA SEQUENCE PAEQGYAHGG VEYWSVDPYS AQNTFVcTGD EVQcCEAQGG QGVNDAHTTY DATA SEQUENCE FGMTSGAcTW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 S N -0.594 115.139 115.700 0.055 0.000 2.537 2 S HA 0.911 5.374 4.470 -0.011 0.000 0.270 2 S C -0.560 174.125 174.600 0.142 0.000 1.142 2 S CA 0.171 58.441 58.200 0.116 0.000 0.870 2 S CB 1.550 64.855 63.200 0.175 0.000 1.112 2 S HN 2.345 nan 8.310 nan 0.000 0.466 3 T N -1.109 113.540 114.554 0.159 0.000 2.906 3 T HA 0.643 4.986 4.350 -0.011 0.000 0.295 3 T C -1.114 173.616 174.700 0.050 0.000 1.075 3 T CA -0.693 61.468 62.100 0.101 0.000 1.005 3 T CB 1.885 70.784 68.868 0.051 0.000 1.136 3 T HN 0.853 nan 8.240 nan 0.000 0.498 4 Q N 0.619 120.332 119.800 -0.144 0.000 2.307 4 Q HA 0.554 4.887 4.340 -0.011 0.000 0.262 4 Q C -0.052 175.773 176.000 -0.292 0.000 0.961 4 Q CA -0.060 55.416 55.803 -0.546 0.000 0.882 4 Q CB 0.780 29.042 28.738 -0.793 0.000 1.264 4 Q HN 1.539 nan 8.270 nan 0.000 0.446 5 G N 3.253 111.904 108.800 -0.249 0.000 2.911 5 G HA2 -0.055 3.898 3.960 -0.011 0.000 0.686 5 G HA3 -0.055 3.898 3.960 -0.011 0.000 0.686 5 G C -0.808 174.102 174.900 0.016 0.000 1.136 5 G CA -0.273 44.764 45.100 -0.106 0.000 0.764 5 G HN 0.895 nan 8.290 nan 0.000 0.626 6 I N -0.869 119.740 120.570 0.067 0.000 3.108 6 I HA 0.913 5.076 4.170 -0.011 0.000 0.312 6 I C 0.661 176.824 176.117 0.077 0.000 1.095 6 I CA -0.717 60.661 61.300 0.129 0.000 1.000 6 I CB 2.172 40.319 38.000 0.243 0.000 1.229 6 I HN 1.117 nan 8.210 nan 0.000 0.454 7 S N 1.106 116.855 115.700 0.083 0.000 2.568 7 S HA 0.130 4.594 4.470 -0.011 0.000 0.282 7 S C 0.683 175.319 174.600 0.060 0.000 1.338 7 S CA -0.187 58.044 58.200 0.051 0.000 1.045 7 S CB 0.951 64.179 63.200 0.048 0.000 0.873 7 S HN 0.805 nan 8.310 nan 0.000 0.516 8 E N 1.290 121.509 120.200 0.032 0.000 2.118 8 E HA -0.195 4.148 4.350 -0.011 0.000 0.195 8 E C 1.126 177.762 176.600 0.059 0.000 0.992 8 E CA 1.533 57.965 56.400 0.053 0.000 0.804 8 E CB -0.195 29.513 29.700 0.013 0.000 0.741 8 E HN 0.701 nan 8.360 nan 0.000 0.458 9 D N 0.698 121.109 120.400 0.018 0.000 2.123 9 D HA -0.154 4.479 4.640 -0.011 0.000 0.196 9 D C 1.943 178.214 176.300 -0.048 0.000 0.992 9 D CA 0.677 54.667 54.000 -0.017 0.000 0.833 9 D CB -0.205 40.585 40.800 -0.016 0.000 0.954 9 D HN 0.077 nan 8.370 nan 0.000 0.455 10 L N -0.229 120.979 121.223 -0.024 0.000 2.027 10 L HA -0.139 4.194 4.340 -0.011 0.000 0.206 10 L C 2.211 179.012 176.870 -0.115 0.000 1.074 10 L CA 1.485 56.272 54.840 -0.088 0.000 0.745 10 L CB -1.001 41.035 42.059 -0.038 0.000 0.898 10 L HN 0.022 nan 8.230 nan 0.000 0.433 11 Y N 0.932 121.153 120.300 -0.131 0.000 2.081 11 Y HA -0.341 4.203 4.550 -0.010 0.000 0.280 11 Y C 2.355 178.090 175.900 -0.274 0.000 1.163 11 Y CA 2.447 60.448 58.100 -0.166 0.000 1.135 11 Y CB -0.679 37.728 38.460 -0.088 0.000 0.970 11 Y HN 0.436 nan 8.280 nan 0.000 0.498 12 N N -0.680 117.916 118.700 -0.173 0.000 2.149 12 N HA -0.212 4.521 4.740 -0.011 0.000 0.188 12 N C 1.859 177.139 175.510 -0.383 0.000 1.019 12 N CA 0.876 53.761 53.050 -0.275 0.000 0.857 12 N CB -0.102 38.315 38.487 -0.118 0.000 0.997 12 N HN 0.239 nan 8.380 nan 0.000 0.426 13 R N 1.103 121.394 120.500 -0.349 0.000 2.073 13 R HA -0.043 4.290 4.340 -0.011 0.000 0.234 13 R C 2.261 178.242 176.300 -0.533 0.000 1.134 13 R CA 0.838 56.686 56.100 -0.420 0.000 0.952 13 R CB -1.002 29.073 30.300 -0.374 0.000 0.850 13 R HN 0.338 nan 8.270 nan 0.000 0.433 14 L N 0.357 121.280 121.223 -0.500 0.000 2.012 14 L HA -0.175 4.158 4.340 -0.011 0.000 0.210 14 L C 2.542 179.052 176.870 -0.602 0.000 1.073 14 L CA 1.177 55.788 54.840 -0.382 0.000 0.748 14 L CB -0.752 41.122 42.059 -0.309 0.000 0.891 14 L HN -0.048 nan 8.230 nan 0.000 0.431 15 V N -0.059 119.253 119.914 -1.003 0.000 2.343 15 V HA -0.270 3.843 4.120 -0.011 0.000 0.247 15 V C 2.392 178.117 176.094 -0.614 0.000 1.051 15 V CA 1.830 63.550 62.300 -0.966 0.000 1.036 15 V CB -0.548 30.716 31.823 -0.931 0.000 0.654 15 V HN 0.453 nan 8.190 nan 0.000 0.451 16 E N -0.445 119.448 120.200 -0.511 0.000 2.058 16 E HA -0.232 4.112 4.350 -0.011 0.000 0.194 16 E C 2.274 178.618 176.600 -0.428 0.000 0.997 16 E CA 1.488 57.637 56.400 -0.418 0.000 0.801 16 E CB -0.196 29.289 29.700 -0.358 0.000 0.746 16 E HN 0.403 nan 8.360 nan 0.000 0.450 17 M N -0.017 119.324 119.600 -0.432 0.000 2.200 17 M HA -0.017 4.456 4.480 -0.011 0.000 0.265 17 M C 2.434 178.443 176.300 -0.485 0.000 1.066 17 M CA 0.979 56.089 55.300 -0.317 0.000 1.127 17 M CB -0.861 31.594 32.600 -0.242 0.000 1.379 17 M HN 0.110 nan 8.290 nan 0.000 0.420 18 A N 0.223 122.511 122.820 -0.887 0.000 1.902 18 A HA -0.145 4.168 4.320 -0.011 0.000 0.217 18 A C 2.321 179.422 177.584 -0.804 0.000 1.181 18 A CA 2.280 53.532 52.037 -1.308 0.000 0.623 18 A CB -1.123 17.337 19.000 -0.900 0.000 0.818 18 A HN 0.475 nan 8.150 nan 0.000 0.443 19 T N 0.441 114.573 114.554 -0.702 0.000 2.684 19 T HA -0.135 4.208 4.350 -0.011 0.000 0.267 19 T C 1.799 176.104 174.700 -0.658 0.000 1.036 19 T CA 1.645 63.251 62.100 -0.824 0.000 1.148 19 T CB -0.442 68.010 68.868 -0.693 0.000 0.863 19 T HN 0.438 nan 8.240 nan 0.000 0.436 20 I N 1.091 121.398 120.570 -0.439 0.000 2.286 20 I HA -0.169 3.994 4.170 -0.011 0.000 0.248 20 I C 2.702 178.684 176.117 -0.224 0.000 1.115 20 I CA 0.902 62.029 61.300 -0.288 0.000 1.392 20 I CB -0.351 37.519 38.000 -0.217 0.000 1.065 20 I HN 0.179 nan 8.210 nan 0.000 0.418 21 S N 0.114 115.667 115.700 -0.245 0.000 2.368 21 S HA -0.184 4.279 4.470 -0.011 0.000 0.225 21 S C 1.963 176.512 174.600 -0.086 0.000 1.030 21 S CA 1.123 59.250 58.200 -0.121 0.000 0.999 21 S CB -0.170 62.972 63.200 -0.095 0.000 0.844 21 S HN 0.434 nan 8.310 nan 0.000 0.459 22 Q N 0.623 120.284 119.800 -0.232 0.000 2.245 22 Q HA 0.191 4.524 4.340 -0.011 0.000 0.201 22 Q C 2.335 178.452 176.000 0.195 0.000 0.955 22 Q CA 1.014 56.771 55.803 -0.077 0.000 0.870 22 Q CB -0.518 27.957 28.738 -0.439 0.000 0.945 22 Q HN 0.565 nan 8.270 nan 0.000 0.461 23 A N 0.949 123.795 122.820 0.044 0.000 2.066 23 A HA 0.047 4.360 4.320 -0.011 0.000 0.218 23 A C 2.237 179.893 177.584 0.120 0.000 1.157 23 A CA 1.267 53.476 52.037 0.288 0.000 0.670 23 A CB -0.369 18.729 19.000 0.163 0.000 0.804 23 A HN 0.310 nan 8.150 nan 0.000 0.453 24 A N -1.333 121.510 122.820 0.039 0.000 2.070 24 A HA -0.074 4.240 4.320 -0.011 0.000 0.220 24 A C 1.804 179.488 177.584 0.167 0.000 1.159 24 A CA 1.204 53.288 52.037 0.078 0.000 0.656 24 A CB -0.778 18.272 19.000 0.083 0.000 0.800 24 A HN 0.626 nan 8.150 nan 0.000 0.453 25 Y N -1.192 119.232 120.300 0.208 0.000 2.561 25 Y HA 0.249 4.793 4.550 -0.011 0.000 0.291 25 Y C 1.577 177.581 175.900 0.174 0.000 1.141 25 Y CA 0.790 59.010 58.100 0.200 0.000 1.303 25 Y CB 0.166 38.724 38.460 0.163 0.000 1.015 25 Y HN 0.308 nan 8.280 nan 0.000 0.547 26 A N -0.109 122.878 122.820 0.278 0.000 3.176 26 A HA 0.358 4.671 4.320 -0.011 0.000 0.265 26 A C -0.065 177.581 177.584 0.104 0.000 0.936 26 A CA -0.145 51.996 52.037 0.174 0.000 1.033 26 A CB -0.323 18.748 19.000 0.118 0.000 1.158 26 A HN 0.240 nan 8.150 nan 0.000 0.485 27 D N 0.266 120.761 120.400 0.159 0.000 2.837 27 D HA -0.212 4.422 4.640 -0.011 0.000 0.230 27 D C 0.301 176.427 176.300 -0.290 0.000 1.152 27 D CA 1.433 55.471 54.000 0.062 0.000 0.736 27 D CB -1.892 38.980 40.800 0.119 0.000 1.084 27 D HN 1.076 nan 8.370 nan 0.000 0.429 28 L N -2.720 118.272 121.223 -0.385 0.000 3.608 28 L HA -0.299 4.035 4.340 -0.011 0.000 0.422 28 L C 1.059 177.834 176.870 -0.157 0.000 1.260 28 L CA 0.503 55.108 54.840 -0.393 0.000 0.889 28 L CB -2.788 38.819 42.059 -0.753 0.000 1.821 28 L HN 0.639 nan 8.230 nan 0.000 0.884 29 c N -1.069 117.513 118.600 -0.029 0.000 2.657 29 c HA 0.290 4.853 4.570 -0.011 0.000 0.420 29 c C 1.663 175.803 174.090 0.083 0.000 1.323 29 c CA -0.023 56.299 56.329 -0.012 0.000 1.894 29 c CB 0.665 43.141 42.510 -0.057 0.000 2.681 29 c HN 0.791 nan 8.230 nan 0.000 0.613 30 N N 0.139 118.847 118.700 0.013 0.000 2.714 30 N HA -0.209 4.525 4.740 -0.011 0.000 0.250 30 N C -0.142 175.464 175.510 0.161 0.000 1.117 30 N CA 1.564 54.647 53.050 0.055 0.000 0.719 30 N CB -1.746 36.709 38.487 -0.054 0.000 1.081 30 N HN 1.032 nan 8.380 nan 0.000 0.557 31 I N -2.690 117.918 120.570 0.064 0.000 2.764 31 I HA 0.506 4.670 4.170 -0.011 0.000 0.294 31 I C -1.590 174.506 176.117 -0.035 0.000 1.045 31 I CA -1.843 59.453 61.300 -0.007 0.000 1.340 31 I CB 0.216 38.159 38.000 -0.094 0.000 1.436 31 I HN -0.250 nan 8.210 nan 0.000 0.567 32 P HA -0.016 nan 4.420 nan 0.000 0.263 32 P C 0.644 177.908 177.300 -0.060 0.000 1.175 32 P CA 0.122 63.187 63.100 -0.060 0.000 0.761 32 P CB 0.646 32.297 31.700 -0.082 0.000 0.794 33 S N 0.640 116.311 115.700 -0.047 0.000 2.447 33 S HA -0.148 4.315 4.470 -0.011 0.000 0.233 33 S C 1.503 176.075 174.600 -0.047 0.000 1.006 33 S CA 1.426 59.599 58.200 -0.045 0.000 0.957 33 S CB -1.360 61.819 63.200 -0.034 0.000 0.773 33 S HN 0.601 nan 8.310 nan 0.000 0.507 34 T N -0.204 114.318 114.554 -0.052 0.000 3.163 34 T HA 0.295 4.638 4.350 -0.011 0.000 0.260 34 T C 0.590 175.252 174.700 -0.063 0.000 1.156 34 T CA -0.048 62.020 62.100 -0.054 0.000 1.072 34 T CB -0.765 68.067 68.868 -0.059 0.000 0.937 34 T HN 0.446 nan 8.240 nan 0.000 0.528 35 I N 1.640 122.167 120.570 -0.073 0.000 2.371 35 I HA 0.339 4.502 4.170 -0.011 0.000 0.290 35 I C -0.232 175.843 176.117 -0.069 0.000 1.028 35 I CA -0.992 60.260 61.300 -0.080 0.000 1.345 35 I CB 1.140 39.079 38.000 -0.102 0.000 1.407 35 I HN 0.094 nan 8.210 nan 0.000 0.501 36 I N 7.053 127.589 120.570 -0.057 0.000 2.312 36 I HA 0.146 4.309 4.170 -0.011 0.000 0.291 36 I C 0.363 176.456 176.117 -0.039 0.000 1.031 36 I CA -0.214 61.062 61.300 -0.040 0.000 1.293 36 I CB 0.612 38.595 38.000 -0.028 0.000 1.403 36 I HN 0.463 nan 8.210 nan 0.000 0.484 37 K N 5.438 125.814 120.400 -0.041 0.000 2.276 37 K HA 0.510 4.823 4.320 -0.011 0.000 0.285 37 K C 0.344 176.966 176.600 0.036 0.000 1.062 37 K CA -0.259 56.006 56.287 -0.037 0.000 0.918 37 K CB 0.762 33.204 32.500 -0.095 0.000 1.055 37 K HN 0.772 nan 8.250 nan 0.000 0.477 38 G N 2.675 111.524 108.800 0.082 0.000 2.695 38 G HA2 0.090 4.043 3.960 -0.011 0.000 0.213 38 G HA3 0.090 4.043 3.960 -0.011 0.000 0.213 38 G C -0.883 174.118 174.900 0.167 0.000 1.406 38 G CA -0.526 44.636 45.100 0.103 0.000 1.049 38 G HN 0.744 nan 8.290 nan 0.000 0.573 39 E N -0.282 119.989 120.200 0.118 0.000 2.415 39 E HA 0.194 4.537 4.350 -0.011 0.000 0.262 39 E C -0.208 176.430 176.600 0.063 0.000 1.038 39 E CA -0.355 56.098 56.400 0.088 0.000 0.921 39 E CB 0.535 30.262 29.700 0.045 0.000 0.950 39 E HN 0.218 nan 8.360 nan 0.000 0.438 40 K N 4.239 124.616 120.400 -0.038 0.000 2.349 40 K HA 0.179 4.492 4.320 -0.011 0.000 0.288 40 K C -0.877 175.580 176.600 -0.239 0.000 1.058 40 K CA -0.034 56.041 56.287 -0.354 0.000 0.953 40 K CB 0.305 32.601 32.500 -0.339 0.000 0.997 40 K HN 0.398 nan 8.250 nan 0.000 0.477 41 I N 5.512 125.901 120.570 -0.300 0.000 2.416 41 I HA 0.202 4.366 4.170 -0.011 0.000 0.288 41 I C -0.706 175.378 176.117 -0.056 0.000 1.051 41 I CA -0.444 60.779 61.300 -0.128 0.000 1.375 41 I CB 0.391 38.329 38.000 -0.103 0.000 1.407 41 I HN 0.574 nan 8.210 nan 0.000 0.516 42 Y N 7.179 127.398 120.300 -0.134 0.000 2.480 42 Y HA 0.358 4.900 4.550 -0.012 0.000 0.329 42 Y C -1.440 174.423 175.900 -0.061 0.000 1.127 42 Y CA -1.084 56.949 58.100 -0.112 0.000 1.037 42 Y CB 1.464 39.841 38.460 -0.138 0.000 1.320 42 Y HN 0.576 nan 8.280 nan 0.000 0.446 43 N N 3.991 122.278 118.700 -0.689 0.000 2.352 43 N HA 0.487 5.220 4.740 -0.011 0.000 0.291 43 N C -0.074 174.850 175.510 -0.977 0.000 1.040 43 N CA 0.500 53.138 53.050 -0.686 0.000 0.864 43 N CB 2.363 40.662 38.487 -0.314 0.000 1.440 43 N HN 0.906 nan 8.380 nan 0.000 0.483 44 A N 3.388 125.704 122.820 -0.839 0.000 1.930 44 A HA -0.160 4.154 4.320 -0.011 0.000 0.217 44 A C 1.742 179.209 177.584 -0.197 0.000 1.175 44 A CA 1.445 53.207 52.037 -0.458 0.000 0.627 44 A CB -0.165 18.768 19.000 -0.111 0.000 0.815 44 A HN 0.770 nan 8.150 nan 0.000 0.443 45 Q N -0.296 119.401 119.800 -0.172 0.000 2.079 45 Q HA -0.082 4.251 4.340 -0.011 0.000 0.200 45 Q C 2.072 178.029 176.000 -0.070 0.000 0.974 45 Q CA 2.144 57.893 55.803 -0.091 0.000 0.840 45 Q CB -0.540 28.148 28.738 -0.083 0.000 0.898 45 Q HN 0.805 nan 8.270 nan 0.000 0.430 46 T N -3.220 111.275 114.554 -0.098 0.000 3.044 46 T HA 0.093 4.436 4.350 -0.011 0.000 0.250 46 T C 0.366 175.055 174.700 -0.019 0.000 1.081 46 T CA 0.376 62.450 62.100 -0.044 0.000 1.040 46 T CB 0.058 68.903 68.868 -0.039 0.000 0.962 46 T HN 0.232 nan 8.240 nan 0.000 0.506 47 D N 0.608 120.967 120.400 -0.069 0.000 2.751 47 D HA -0.145 4.489 4.640 -0.011 0.000 0.233 47 D C -0.660 175.676 176.300 0.060 0.000 1.149 47 D CA 0.183 54.193 54.000 0.016 0.000 0.682 47 D CB -1.645 39.215 40.800 0.100 0.000 1.068 47 D HN 0.432 nan 8.370 nan 0.000 0.429 48 I N 1.300 121.870 120.570 -0.000 0.000 2.471 48 I HA 0.155 4.318 4.170 -0.011 0.000 0.286 48 I C 0.846 177.030 176.117 0.112 0.000 1.079 48 I CA 0.276 61.621 61.300 0.075 0.000 1.398 48 I CB 0.395 38.438 38.000 0.072 0.000 1.403 48 I HN 0.146 nan 8.210 nan 0.000 0.530 49 N N 4.668 123.442 118.700 0.122 0.000 2.314 49 N HA 0.734 5.467 4.740 -0.011 0.000 0.294 49 N C -0.085 175.367 175.510 -0.097 0.000 1.029 49 N CA -0.353 52.687 53.050 -0.016 0.000 0.845 49 N CB 3.006 41.462 38.487 -0.052 0.000 1.321 49 N HN 0.819 nan 8.380 nan 0.000 0.481 50 G N 0.715 109.285 108.800 -0.383 0.000 2.606 50 G HA2 0.561 4.514 3.960 -0.011 0.000 0.300 50 G HA3 0.561 4.514 3.960 -0.011 0.000 0.300 50 G C -2.126 172.439 174.900 -0.559 0.000 1.360 50 G CA -0.566 44.317 45.100 -0.362 0.000 0.783 50 G HN 0.390 nan 8.290 nan 0.000 0.484 51 W N -0.613 120.565 121.300 -0.204 0.000 3.167 51 W HA 0.539 5.195 4.660 -0.007 0.000 0.324 51 W C -1.086 175.338 176.519 -0.158 0.000 1.230 51 W CA -0.779 56.487 57.345 -0.133 0.000 1.184 51 W CB 2.309 31.715 29.460 -0.091 0.000 1.414 51 W HN 0.497 nan 8.180 nan 0.000 0.551 52 I N 3.036 123.689 120.570 0.140 0.000 2.392 52 I HA 0.516 4.679 4.170 -0.011 0.000 0.295 52 I C -0.886 175.283 176.117 0.087 0.000 0.985 52 I CA -0.447 60.896 61.300 0.072 0.000 1.221 52 I CB 0.877 38.904 38.000 0.045 0.000 1.366 52 I HN 0.253 nan 8.210 nan 0.000 0.467 53 L N 6.692 127.937 121.223 0.037 0.000 2.359 53 L HA 0.650 4.983 4.340 -0.011 0.000 0.256 53 L C -0.657 176.207 176.870 -0.012 0.000 1.026 53 L CA -0.940 53.901 54.840 0.002 0.000 0.828 53 L CB 2.152 44.190 42.059 -0.035 0.000 1.406 53 L HN 0.527 nan 8.230 nan 0.000 0.413 54 R N 0.347 120.827 120.500 -0.033 0.000 2.628 54 R HA 0.386 4.719 4.340 -0.011 0.000 0.288 54 R C -1.885 174.382 176.300 -0.055 0.000 0.980 54 R CA -0.565 55.508 56.100 -0.044 0.000 0.891 54 R CB 1.917 32.153 30.300 -0.107 0.000 1.188 54 R HN 0.614 nan 8.270 nan 0.000 0.450 55 D N 2.562 122.928 120.400 -0.057 0.000 2.454 55 D HA 0.139 4.772 4.640 -0.011 0.000 0.247 55 D C -0.241 175.983 176.300 -0.126 0.000 1.129 55 D CA -0.314 53.631 54.000 -0.091 0.000 0.877 55 D CB 1.421 42.152 40.800 -0.114 0.000 1.082 55 D HN 0.515 nan 8.370 nan 0.000 0.537 56 D N 1.427 121.782 120.400 -0.074 0.000 2.269 56 D HA -0.121 4.512 4.640 -0.011 0.000 0.208 56 D C 1.865 178.082 176.300 -0.137 0.000 0.963 56 D CA 1.067 55.032 54.000 -0.058 0.000 0.864 56 D CB 0.342 41.163 40.800 0.036 0.000 0.936 56 D HN 0.553 nan 8.370 nan 0.000 0.505 57 T N -1.460 113.022 114.554 -0.119 0.000 2.985 57 T HA -0.060 4.283 4.350 -0.011 0.000 0.266 57 T C 1.838 176.449 174.700 -0.149 0.000 1.076 57 T CA 1.116 63.150 62.100 -0.109 0.000 1.135 57 T CB -0.060 68.760 68.868 -0.081 0.000 0.890 57 T HN 0.048 nan 8.240 nan 0.000 0.480 58 S N 0.328 115.912 115.700 -0.193 0.000 2.539 58 S HA 0.314 4.777 4.470 -0.011 0.000 0.221 58 S C 0.393 174.802 174.600 -0.318 0.000 0.987 58 S CA -0.671 57.406 58.200 -0.204 0.000 0.929 58 S CB -0.501 62.600 63.200 -0.165 0.000 0.832 58 S HN 0.547 nan 8.310 nan 0.000 0.492 59 K N 1.960 122.021 120.400 -0.564 0.000 3.451 59 K HA -0.194 4.119 4.320 -0.011 0.000 0.273 59 K C -0.572 175.552 176.600 -0.793 0.000 0.944 59 K CA 1.201 56.756 56.287 -1.220 0.000 0.734 59 K CB -1.765 30.238 32.500 -0.828 0.000 1.437 59 K HN 0.932 nan 8.250 nan 0.000 0.454 60 E N 0.071 120.013 120.200 -0.429 0.000 2.314 60 E HA 0.542 4.885 4.350 -0.011 0.000 0.272 60 E C -0.692 175.967 176.600 0.098 0.000 0.884 60 E CA -1.094 55.275 56.400 -0.052 0.000 0.753 60 E CB 1.626 31.300 29.700 -0.044 0.000 1.213 60 E HN 0.148 nan 8.360 nan 0.000 0.432 61 I N 3.044 123.702 120.570 0.147 0.000 2.315 61 I HA 0.318 4.481 4.170 -0.011 0.000 0.291 61 I C -0.448 175.700 176.117 0.051 0.000 1.006 61 I CA -0.696 60.654 61.300 0.083 0.000 1.265 61 I CB 0.889 38.932 38.000 0.072 0.000 1.387 61 I HN 0.441 nan 8.210 nan 0.000 0.475 62 I N 5.681 126.266 120.570 0.025 0.000 2.362 62 I HA 0.286 4.449 4.170 -0.011 0.000 0.289 62 I C -0.198 175.927 176.117 0.012 0.000 0.994 62 I CA -0.248 61.065 61.300 0.022 0.000 1.158 62 I CB 1.781 39.775 38.000 -0.011 0.000 1.315 62 I HN 0.449 nan 8.210 nan 0.000 0.451 63 T N 5.967 120.531 114.554 0.016 0.000 2.758 63 T HA 0.424 4.767 4.350 -0.011 0.000 0.285 63 T C -0.553 174.083 174.700 -0.105 0.000 0.981 63 T CA -0.392 61.672 62.100 -0.060 0.000 0.965 63 T CB 1.553 70.404 68.868 -0.029 0.000 0.927 63 T HN 0.305 nan 8.240 nan 0.000 0.448 64 V N 5.015 124.822 119.914 -0.178 0.000 2.680 64 V HA 0.765 4.878 4.120 -0.011 0.000 0.309 64 V C -1.625 174.301 176.094 -0.280 0.000 1.052 64 V CA -0.948 61.292 62.300 -0.100 0.000 0.908 64 V CB 1.228 33.065 31.823 0.024 0.000 1.001 64 V HN 0.805 nan 8.190 nan 0.000 0.431 65 F N 5.172 125.189 119.950 0.112 0.000 2.495 65 F HA 0.612 5.136 4.527 -0.006 0.000 0.327 65 F C 0.442 176.250 175.800 0.014 0.000 1.103 65 F CA -0.611 57.432 58.000 0.071 0.000 0.949 65 F CB 1.593 40.620 39.000 0.045 0.000 1.142 65 F HN 0.410 nan 8.300 nan 0.000 0.457 66 R N 1.397 121.981 120.500 0.141 0.000 2.491 66 R HA 0.405 4.739 4.340 -0.011 0.000 0.283 66 R C 0.591 176.834 176.300 -0.094 0.000 1.072 66 R CA -0.034 55.992 56.100 -0.123 0.000 1.048 66 R CB 0.576 30.826 30.300 -0.082 0.000 0.983 66 R HN 0.920 nan 8.270 nan 0.000 0.450 67 G N 1.301 109.940 108.800 -0.269 0.000 2.485 67 G HA2 -0.009 3.944 3.960 -0.011 0.000 0.260 67 G HA3 -0.009 3.944 3.960 -0.011 0.000 0.260 67 G C -0.672 174.403 174.900 0.291 0.000 1.459 67 G CA -0.477 44.698 45.100 0.126 0.000 1.060 67 G HN 0.569 nan 8.290 nan 0.000 0.546 68 T N 0.105 114.913 114.554 0.424 0.000 2.817 68 T HA 0.417 4.760 4.350 -0.011 0.000 0.295 68 T C 1.005 175.948 174.700 0.404 0.000 0.958 68 T CA 0.826 63.132 62.100 0.345 0.000 1.157 68 T CB 0.916 69.952 68.868 0.280 0.000 0.898 68 T HN 0.717 nan 8.240 nan 0.000 0.536 69 G N 1.974 110.956 108.800 0.304 0.000 3.979 69 G HA2 0.454 4.407 3.960 -0.011 0.000 0.287 69 G HA3 0.454 4.407 3.960 -0.011 0.000 0.287 69 G C 0.002 175.015 174.900 0.189 0.000 1.011 69 G CA -0.174 45.092 45.100 0.277 0.000 0.818 69 G HN 0.844 nan 8.290 nan 0.000 0.470 70 S N -1.433 114.367 115.700 0.166 0.000 2.587 70 S HA 0.337 4.800 4.470 -0.011 0.000 0.269 70 S C -0.414 174.254 174.600 0.114 0.000 1.154 70 S CA -0.536 57.741 58.200 0.128 0.000 0.824 70 S CB 1.532 64.805 63.200 0.122 0.000 1.118 70 S HN -0.176 nan 8.310 nan 0.000 0.462 71 D N 1.677 122.130 120.400 0.090 0.000 2.178 71 D HA -0.007 4.626 4.640 -0.011 0.000 0.201 71 D C 1.779 178.122 176.300 0.073 0.000 0.980 71 D CA 1.941 55.986 54.000 0.075 0.000 0.842 71 D CB -0.623 40.211 40.800 0.058 0.000 0.948 71 D HN 0.683 nan 8.370 nan 0.000 0.472 72 T N 0.568 115.166 114.554 0.073 0.000 2.665 72 T HA -0.172 4.171 4.350 -0.011 0.000 0.268 72 T C 1.671 176.421 174.700 0.083 0.000 1.035 72 T CA 1.364 63.504 62.100 0.066 0.000 1.151 72 T CB -0.453 68.451 68.868 0.061 0.000 0.862 72 T HN 0.302 nan 8.240 nan 0.000 0.438 73 N N 0.599 119.365 118.700 0.109 0.000 2.120 73 N HA -0.065 4.668 4.740 -0.011 0.000 0.188 73 N C 1.753 177.350 175.510 0.145 0.000 1.024 73 N CA 0.662 53.796 53.050 0.140 0.000 0.852 73 N CB -0.241 38.348 38.487 0.170 0.000 1.003 73 N HN 0.117 nan 8.380 nan 0.000 0.424 74 L N 1.935 123.234 121.223 0.127 0.000 2.127 74 L HA -0.190 4.143 4.340 -0.011 0.000 0.211 74 L C 2.105 179.024 176.870 0.081 0.000 1.089 74 L CA 1.584 56.491 54.840 0.112 0.000 0.757 74 L CB -0.428 41.686 42.059 0.092 0.000 0.899 74 L HN 0.202 nan 8.230 nan 0.000 0.434 75 Q N -0.926 118.913 119.800 0.065 0.000 2.124 75 Q HA -0.203 4.130 4.340 -0.011 0.000 0.202 75 Q C 2.236 178.263 176.000 0.045 0.000 0.977 75 Q CA 1.755 57.581 55.803 0.039 0.000 0.850 75 Q CB -0.256 28.501 28.738 0.031 0.000 0.901 75 Q HN 0.543 nan 8.270 nan 0.000 0.429 76 L N 0.588 121.858 121.223 0.078 0.000 2.027 76 L HA -0.179 4.154 4.340 -0.011 0.000 0.206 76 L C 2.003 178.910 176.870 0.062 0.000 1.074 76 L CA 0.877 55.767 54.840 0.084 0.000 0.745 76 L CB -0.521 41.623 42.059 0.142 0.000 0.898 76 L HN 0.133 nan 8.230 nan 0.000 0.433 77 D N 0.013 120.492 120.400 0.133 0.000 2.158 77 D HA -0.176 4.457 4.640 -0.011 0.000 0.197 77 D C 1.931 178.365 176.300 0.223 0.000 0.995 77 D CA 2.082 56.186 54.000 0.172 0.000 0.846 77 D CB -0.039 40.904 40.800 0.237 0.000 0.941 77 D HN 0.412 nan 8.370 nan 0.000 0.456 78 T N -2.373 112.237 114.554 0.093 0.000 3.145 78 T HA 0.049 4.392 4.350 -0.011 0.000 0.255 78 T C 0.457 175.017 174.700 -0.233 0.000 1.039 78 T CA -0.582 61.464 62.100 -0.090 0.000 0.928 78 T CB -0.059 68.736 68.868 -0.120 0.000 1.029 78 T HN -0.180 nan 8.240 nan 0.000 0.554 79 N N 1.187 119.837 118.700 -0.084 0.000 2.558 79 N HA 0.133 4.866 4.740 -0.011 0.000 0.233 79 N C -0.575 174.799 175.510 -0.226 0.000 1.038 79 N CA -0.910 52.056 53.050 -0.140 0.000 0.934 79 N CB 0.113 38.551 38.487 -0.082 0.000 1.175 79 N HN 0.142 nan 8.380 nan 0.000 0.512 80 Y N 1.034 121.117 120.300 -0.361 0.000 2.470 80 Y HA 0.193 4.737 4.550 -0.011 0.000 0.284 80 Y C 0.603 176.415 175.900 -0.146 0.000 1.188 80 Y CA -0.408 57.457 58.100 -0.391 0.000 1.269 80 Y CB -0.745 37.571 38.460 -0.240 0.000 1.094 80 Y HN 0.253 nan 8.280 nan 0.000 0.518 81 T N 2.827 117.373 114.554 -0.014 0.000 2.784 81 T HA 0.161 4.504 4.350 -0.011 0.000 0.291 81 T C 0.537 175.223 174.700 -0.024 0.000 0.942 81 T CA -0.167 61.931 62.100 -0.003 0.000 1.161 81 T CB 0.146 68.998 68.868 -0.026 0.000 0.885 81 T HN 0.058 nan 8.240 nan 0.000 0.534 82 L N 4.095 125.292 121.223 -0.042 0.000 2.455 82 L HA 0.196 4.529 4.340 -0.011 0.000 0.272 82 L C 0.761 177.544 176.870 -0.144 0.000 1.174 82 L CA 0.255 55.004 54.840 -0.153 0.000 0.869 82 L CB 0.286 42.182 42.059 -0.271 0.000 1.130 82 L HN 0.632 nan 8.230 nan 0.000 0.474 83 T N 4.117 118.558 114.554 -0.189 0.000 2.881 83 T HA 0.359 4.702 4.350 -0.011 0.000 0.290 83 T C -2.519 171.989 174.700 -0.320 0.000 1.000 83 T CA -1.390 60.570 62.100 -0.233 0.000 0.978 83 T CB 2.007 70.720 68.868 -0.258 0.000 0.997 83 T HN 0.240 nan 8.240 nan 0.000 0.443 84 P HA 0.083 nan 4.420 nan 0.000 0.265 84 P C -0.534 176.597 177.300 -0.282 0.000 1.193 84 P CA -0.376 62.605 63.100 -0.199 0.000 0.765 84 P CB 0.200 31.826 31.700 -0.122 0.000 0.823 85 F N 3.983 123.730 119.950 -0.338 0.000 2.661 85 F HA 0.089 4.609 4.527 -0.012 0.000 0.356 85 F C 0.760 176.537 175.800 -0.039 0.000 1.244 85 F CA -0.239 57.605 58.000 -0.260 0.000 1.290 85 F CB -0.807 38.074 39.000 -0.199 0.000 1.677 85 F HN 0.229 nan 8.300 nan 0.000 0.649 86 D N 0.438 120.835 120.400 -0.005 0.000 2.347 86 D HA -0.115 4.518 4.640 -0.011 0.000 0.215 86 D C 2.313 178.613 176.300 -0.001 0.000 0.976 86 D CA 1.246 55.254 54.000 0.013 0.000 0.884 86 D CB 0.096 40.933 40.800 0.061 0.000 0.915 86 D HN 0.490 nan 8.370 nan 0.000 0.526 87 T N -1.533 113.017 114.554 -0.007 0.000 3.035 87 T HA -0.053 4.290 4.350 -0.011 0.000 0.268 87 T C 0.954 175.540 174.700 -0.191 0.000 1.109 87 T CA 0.190 62.261 62.100 -0.048 0.000 1.119 87 T CB 0.173 69.120 68.868 0.132 0.000 0.900 87 T HN -0.032 nan 8.240 nan 0.000 0.503 88 L N 2.663 123.643 121.223 -0.406 0.000 2.529 88 L HA 0.443 4.776 4.340 -0.011 0.000 0.246 88 L C -2.164 174.592 176.870 -0.190 0.000 1.394 88 L CA -2.018 52.634 54.840 -0.314 0.000 0.906 88 L CB 1.729 43.514 42.059 -0.456 0.000 1.170 88 L HN -0.188 nan 8.230 nan 0.000 0.501 89 P HA -0.164 nan 4.420 nan 0.000 0.230 89 P C 0.783 178.062 177.300 -0.036 0.000 1.158 89 P CA 0.709 63.775 63.100 -0.057 0.000 0.769 89 P CB 0.178 31.858 31.700 -0.033 0.000 0.807 90 Q N -0.803 118.978 119.800 -0.032 0.000 2.437 90 Q HA -0.076 4.257 4.340 -0.011 0.000 0.210 90 Q C 0.750 176.749 176.000 -0.001 0.000 0.972 90 Q CA 0.525 56.334 55.803 0.010 0.000 0.903 90 Q CB -1.412 27.358 28.738 0.055 0.000 0.967 90 Q HN 0.148 nan 8.270 nan 0.000 0.486 91 C N 3.571 122.791 119.300 -0.134 0.000 2.305 91 C HA 0.207 4.660 4.460 -0.011 0.000 0.378 91 C C 0.415 175.392 174.990 -0.021 0.000 1.047 91 C CA -0.773 58.113 59.018 -0.219 0.000 1.385 91 C CB -2.155 25.364 27.740 -0.369 0.000 1.825 91 C HN 0.405 nan 8.230 nan 0.000 0.508 92 N N 3.493 122.214 118.700 0.035 0.000 2.440 92 N HA -0.029 4.704 4.740 -0.011 0.000 0.265 92 N C 0.187 175.720 175.510 0.039 0.000 1.239 92 N CA 0.675 53.748 53.050 0.037 0.000 0.909 92 N CB 0.322 38.839 38.487 0.050 0.000 1.066 92 N HN 0.699 nan 8.380 nan 0.000 0.474 93 D N 1.246 121.657 120.400 0.020 0.000 3.079 93 D HA -0.167 4.467 4.640 -0.011 0.000 0.214 93 D C -0.435 175.872 176.300 0.012 0.000 1.145 93 D CA 0.564 54.569 54.000 0.008 0.000 0.958 93 D CB -1.639 39.167 40.800 0.010 0.000 1.117 93 D HN 0.435 nan 8.370 nan 0.000 0.416 94 C N 1.591 120.914 119.300 0.040 0.000 2.632 94 C HA 0.344 4.797 4.460 -0.011 0.000 0.415 94 C C 0.940 175.913 174.990 -0.028 0.000 1.332 94 C CA -0.206 58.853 59.018 0.069 0.000 1.874 94 C CB 0.108 27.958 27.740 0.184 0.000 2.596 94 C HN 0.063 nan 8.230 nan 0.000 0.590 95 E N 1.211 121.337 120.200 -0.123 0.000 2.317 95 E HA 0.686 5.030 4.350 -0.011 0.000 0.270 95 E C -0.953 175.407 176.600 -0.400 0.000 0.885 95 E CA -0.603 55.652 56.400 -0.241 0.000 0.760 95 E CB 2.124 31.690 29.700 -0.224 0.000 1.227 95 E HN 0.579 nan 8.360 nan 0.000 0.434 96 V N -1.622 118.028 119.914 -0.441 0.000 3.102 96 V HA 0.394 4.507 4.120 -0.011 0.000 0.312 96 V C 0.019 176.049 176.094 -0.106 0.000 1.135 96 V CA -1.070 60.959 62.300 -0.453 0.000 1.022 96 V CB 1.720 33.103 31.823 -0.733 0.000 1.056 96 V HN 0.796 nan 8.190 nan 0.000 0.436 97 H N 1.317 120.400 119.070 0.021 0.000 3.192 97 H HA 0.014 4.563 4.556 -0.010 0.000 0.295 97 H C 1.360 176.717 175.328 0.048 0.000 0.943 97 H CA 1.350 57.480 56.048 0.136 0.000 1.416 97 H CB 1.279 31.126 29.762 0.142 0.000 1.434 97 H HN 1.057 nan 8.280 nan 0.000 0.565 98 G N 3.929 112.695 108.800 -0.057 0.000 2.418 98 G HA2 -0.233 3.720 3.960 -0.011 0.000 0.217 98 G HA3 -0.233 3.720 3.960 -0.011 0.000 0.217 98 G C 1.684 176.668 174.900 0.140 0.000 1.158 98 G CA 0.511 45.637 45.100 0.043 0.000 0.771 98 G HN 0.703 nan 8.290 nan 0.000 0.545 99 G N 0.026 108.870 108.800 0.074 0.000 2.404 99 G HA2 -0.153 3.800 3.960 -0.011 0.000 0.215 99 G HA3 -0.153 3.800 3.960 -0.011 0.000 0.215 99 G C 1.598 176.605 174.900 0.178 0.000 1.174 99 G CA 0.804 45.964 45.100 0.099 0.000 0.780 99 G HN 0.534 nan 8.290 nan 0.000 0.537 100 Y N -1.367 119.182 120.300 0.415 0.000 2.293 100 Y HA -0.060 4.484 4.550 -0.010 0.000 0.291 100 Y C 2.529 178.560 175.900 0.218 0.000 1.137 100 Y CA 0.706 58.895 58.100 0.149 0.000 1.202 100 Y CB -0.264 38.158 38.460 -0.062 0.000 0.990 100 Y HN 0.216 nan 8.280 nan 0.000 0.537 101 Y N 0.839 121.302 120.300 0.272 0.000 2.181 101 Y HA -0.268 4.275 4.550 -0.011 0.000 0.288 101 Y C 2.110 178.159 175.900 0.249 0.000 1.146 101 Y CA 1.251 59.521 58.100 0.283 0.000 1.164 101 Y CB -0.564 38.020 38.460 0.207 0.000 0.982 101 Y HN 0.041 nan 8.280 nan 0.000 0.515 102 I N -0.389 120.293 120.570 0.187 0.000 2.226 102 I HA -0.292 3.871 4.170 -0.011 0.000 0.245 102 I C 2.667 178.788 176.117 0.007 0.000 1.100 102 I CA 1.398 62.727 61.300 0.049 0.000 1.374 102 I CB -1.023 37.027 38.000 0.083 0.000 1.057 102 I HN 0.357 nan 8.210 nan 0.000 0.413 103 G N 0.692 109.548 108.800 0.095 0.000 2.514 103 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.217 103 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.217 103 G C 1.517 176.449 174.900 0.054 0.000 1.198 103 G CA 0.755 45.905 45.100 0.084 0.000 0.780 103 G HN 0.624 nan 8.290 nan 0.000 0.565 104 W N 2.349 123.590 121.300 -0.099 0.000 2.333 104 W HA -0.199 4.453 4.660 -0.014 0.000 0.316 104 W C 2.444 178.868 176.519 -0.157 0.000 1.215 104 W CA 1.919 59.189 57.345 -0.124 0.000 1.278 104 W CB -0.204 29.218 29.460 -0.063 0.000 1.154 104 W HN 0.362 nan 8.180 nan 0.000 0.486 105 I N 1.242 121.464 120.570 -0.579 0.000 2.454 105 I HA -0.238 3.926 4.170 -0.011 0.000 0.254 105 I C 2.418 178.264 176.117 -0.451 0.000 1.156 105 I CA 2.018 62.900 61.300 -0.698 0.000 1.433 105 I CB -1.135 36.517 38.000 -0.580 0.000 1.082 105 I HN 0.004 nan 8.210 nan 0.000 0.432 106 S N 2.005 117.531 115.700 -0.291 0.000 2.423 106 S HA -0.087 4.377 4.470 -0.011 0.000 0.231 106 S C 1.722 176.198 174.600 -0.206 0.000 1.014 106 S CA 1.068 59.143 58.200 -0.208 0.000 0.965 106 S CB -0.668 62.446 63.200 -0.143 0.000 0.785 106 S HN 0.590 nan 8.310 nan 0.000 0.495 107 V N -1.777 118.002 119.914 -0.225 0.000 3.477 107 V HA 0.317 4.431 4.120 -0.011 0.000 0.297 107 V C 2.160 178.110 176.094 -0.240 0.000 1.433 107 V CA 0.389 62.604 62.300 -0.142 0.000 1.052 107 V CB -0.619 31.228 31.823 0.040 0.000 0.895 107 V HN 0.454 nan 8.190 nan 0.000 0.438 108 Q N 1.241 120.682 119.800 -0.599 0.000 2.077 108 Q HA -0.299 4.035 4.340 -0.011 0.000 0.206 108 Q C 1.775 177.579 176.000 -0.327 0.000 0.989 108 Q CA 2.758 58.045 55.803 -0.860 0.000 0.853 108 Q CB -0.122 27.889 28.738 -1.213 0.000 0.907 108 Q HN 0.672 nan 8.270 nan 0.000 0.418 109 D N -0.039 120.215 120.400 -0.244 0.000 2.117 109 D HA -0.183 4.450 4.640 -0.011 0.000 0.197 109 D C 1.793 178.064 176.300 -0.049 0.000 0.987 109 D CA 1.186 55.116 54.000 -0.117 0.000 0.829 109 D CB -0.228 40.508 40.800 -0.106 0.000 0.961 109 D HN 0.419 nan 8.370 nan 0.000 0.460 110 Q N 0.390 120.161 119.800 -0.048 0.000 2.079 110 Q HA -0.103 4.230 4.340 -0.011 0.000 0.200 110 Q C 2.131 178.155 176.000 0.041 0.000 0.974 110 Q CA 0.931 56.732 55.803 -0.003 0.000 0.840 110 Q CB 0.171 28.905 28.738 -0.008 0.000 0.898 110 Q HN 0.073 nan 8.270 nan 0.000 0.430 111 V N 1.304 121.264 119.914 0.076 0.000 2.261 111 V HA -0.276 3.837 4.120 -0.011 0.000 0.246 111 V C 2.029 178.225 176.094 0.170 0.000 1.047 111 V CA 2.248 64.648 62.300 0.167 0.000 1.015 111 V CB -0.598 31.434 31.823 0.348 0.000 0.642 111 V HN 0.413 nan 8.190 nan 0.000 0.446 112 E N -0.186 120.114 120.200 0.168 0.000 2.077 112 E HA -0.218 4.126 4.350 -0.011 0.000 0.193 112 E C 2.425 179.109 176.600 0.141 0.000 0.989 112 E CA 1.549 58.061 56.400 0.188 0.000 0.800 112 E CB -0.246 29.553 29.700 0.164 0.000 0.746 112 E HN 0.530 nan 8.360 nan 0.000 0.452 113 S N 0.397 116.151 115.700 0.090 0.000 2.368 113 S HA -0.086 4.378 4.470 -0.011 0.000 0.224 113 S C 1.996 176.640 174.600 0.072 0.000 1.029 113 S CA 0.664 58.906 58.200 0.071 0.000 0.988 113 S CB -0.094 63.131 63.200 0.042 0.000 0.838 113 S HN 0.137 nan 8.310 nan 0.000 0.462 114 L N 0.916 122.180 121.223 0.069 0.000 2.027 114 L HA -0.044 4.289 4.340 -0.011 0.000 0.206 114 L C 2.517 179.425 176.870 0.064 0.000 1.074 114 L CA 0.981 55.857 54.840 0.061 0.000 0.745 114 L CB -0.622 41.469 42.059 0.053 0.000 0.898 114 L HN 0.208 nan 8.230 nan 0.000 0.433 115 V N 0.057 120.015 119.914 0.073 0.000 2.343 115 V HA -0.311 3.802 4.120 -0.011 0.000 0.247 115 V C 2.587 178.702 176.094 0.034 0.000 1.051 115 V CA 1.850 64.169 62.300 0.031 0.000 1.036 115 V CB -0.569 31.269 31.823 0.025 0.000 0.654 115 V HN 0.446 nan 8.190 nan 0.000 0.451 116 K N -0.286 120.191 120.400 0.128 0.000 2.063 116 K HA -0.271 4.043 4.320 -0.011 0.000 0.208 116 K C 2.347 179.013 176.600 0.111 0.000 1.048 116 K CA 1.802 58.201 56.287 0.188 0.000 0.928 116 K CB -0.213 32.398 32.500 0.186 0.000 0.713 116 K HN 0.407 nan 8.250 nan 0.000 0.442 117 Q N 0.530 120.375 119.800 0.075 0.000 2.020 117 Q HA -0.199 4.135 4.340 -0.011 0.000 0.202 117 Q C 2.054 178.079 176.000 0.041 0.000 0.982 117 Q CA 1.632 57.465 55.803 0.049 0.000 0.838 117 Q CB -0.053 28.712 28.738 0.044 0.000 0.899 117 Q HN 0.402 nan 8.270 nan 0.000 0.423 118 Q N -0.229 119.607 119.800 0.060 0.000 2.079 118 Q HA -0.066 4.267 4.340 -0.011 0.000 0.200 118 Q C 2.002 178.054 176.000 0.088 0.000 0.974 118 Q CA 1.451 57.316 55.803 0.103 0.000 0.840 118 Q CB -0.438 28.358 28.738 0.095 0.000 0.898 118 Q HN 0.457 nan 8.270 nan 0.000 0.430 119 A N 0.643 123.477 122.820 0.022 0.000 1.933 119 A HA -0.157 4.157 4.320 -0.011 0.000 0.218 119 A C 2.440 180.049 177.584 0.042 0.000 1.175 119 A CA 1.855 53.892 52.037 0.001 0.000 0.628 119 A CB -0.463 18.451 19.000 -0.144 0.000 0.814 119 A HN 0.327 nan 8.150 nan 0.000 0.444 120 S N -0.851 114.877 115.700 0.046 0.000 2.383 120 S HA -0.189 4.274 4.470 -0.011 0.000 0.227 120 S C 2.077 176.625 174.600 -0.088 0.000 1.026 120 S CA 1.448 59.657 58.200 0.015 0.000 0.981 120 S CB -0.246 62.968 63.200 0.023 0.000 0.818 120 S HN 0.752 nan 8.310 nan 0.000 0.472 121 Q N -0.193 119.506 119.800 -0.169 0.000 2.123 121 Q HA -0.026 4.307 4.340 -0.011 0.000 0.199 121 Q C -0.319 175.242 176.000 -0.732 0.000 0.966 121 Q CA 1.081 56.614 55.803 -0.450 0.000 0.845 121 Q CB 0.112 28.523 28.738 -0.546 0.000 0.907 121 Q HN 0.621 nan 8.270 nan 0.000 0.439 122 Y N -0.079 120.082 120.300 -0.231 0.000 2.638 122 Y HA 0.299 4.860 4.550 0.019 0.000 0.367 122 Y C -1.890 173.894 175.900 -0.193 0.000 1.001 122 Y CA -2.074 55.774 58.100 -0.421 0.000 1.133 122 Y CB 1.296 39.170 38.460 -0.977 0.000 1.199 122 Y HN 0.220 nan 8.280 nan 0.000 0.642 123 P HA -0.103 nan 4.420 nan 0.000 0.226 123 P C 0.324 177.709 177.300 0.143 0.000 1.153 123 P CA 1.327 64.476 63.100 0.082 0.000 0.777 123 P CB 0.562 32.296 31.700 0.056 0.000 0.794 124 D N -1.877 118.641 120.400 0.197 0.000 2.349 124 D HA 0.004 4.637 4.640 -0.011 0.000 0.215 124 D C 0.399 176.901 176.300 0.337 0.000 1.016 124 D CA 0.322 54.464 54.000 0.237 0.000 0.870 124 D CB -0.262 40.672 40.800 0.224 0.000 0.917 124 D HN 0.162 nan 8.370 nan 0.000 0.524 125 Y N 1.375 121.732 120.300 0.094 0.000 2.304 125 Y HA 0.402 4.923 4.550 -0.047 0.000 0.327 125 Y C 0.898 176.828 175.900 0.050 0.000 1.209 125 Y CA -1.857 56.279 58.100 0.060 0.000 1.299 125 Y CB 0.470 38.956 38.460 0.044 0.000 1.249 125 Y HN -0.193 nan 8.280 nan 0.000 0.519 126 A N 3.923 126.837 122.820 0.157 0.000 2.445 126 A HA 0.370 4.683 4.320 -0.011 0.000 0.242 126 A C -0.433 177.226 177.584 0.125 0.000 1.075 126 A CA -0.431 51.681 52.037 0.125 0.000 0.777 126 A CB -0.186 18.874 19.000 0.101 0.000 1.013 126 A HN 0.769 nan 8.150 nan 0.000 0.493 127 L N 3.022 124.307 121.223 0.104 0.000 2.287 127 L HA 0.268 4.601 4.340 -0.011 0.000 0.280 127 L C -0.054 176.890 176.870 0.122 0.000 1.055 127 L CA -0.152 54.731 54.840 0.072 0.000 0.863 127 L CB 0.685 42.738 42.059 -0.010 0.000 1.245 127 L HN 0.698 nan 8.230 nan 0.000 0.432 128 T N 2.347 116.978 114.554 0.129 0.000 2.837 128 T HA 0.555 4.898 4.350 -0.011 0.000 0.285 128 T C -0.012 174.783 174.700 0.159 0.000 0.984 128 T CA -0.372 61.837 62.100 0.182 0.000 1.049 128 T CB 2.161 71.148 68.868 0.199 0.000 0.947 128 T HN 0.144 nan 8.240 nan 0.000 0.472 129 V N 2.405 122.426 119.914 0.179 0.000 2.656 129 V HA 0.829 4.942 4.120 -0.011 0.000 0.307 129 V C 0.118 176.332 176.094 0.200 0.000 1.051 129 V CA -0.667 61.735 62.300 0.169 0.000 0.893 129 V CB 2.025 33.944 31.823 0.160 0.000 0.999 129 V HN 0.971 nan 8.190 nan 0.000 0.426 130 T N 1.815 116.497 114.554 0.213 0.000 2.821 130 T HA 0.874 5.217 4.350 -0.011 0.000 0.306 130 T C -0.542 174.317 174.700 0.265 0.000 1.313 130 T CA 0.238 62.488 62.100 0.249 0.000 1.012 130 T CB 1.976 71.005 68.868 0.268 0.000 1.298 130 T HN 1.493 nan 8.240 nan 0.000 0.502 131 G N 1.306 110.284 108.800 0.297 0.000 2.338 131 G HA2 0.408 4.361 3.960 -0.011 0.000 0.295 131 G HA3 0.408 4.361 3.960 -0.011 0.000 0.295 131 G C -2.102 172.992 174.900 0.324 0.000 1.461 131 G CA -0.682 44.581 45.100 0.272 0.000 0.817 131 G HN 0.925 nan 8.290 nan 0.000 0.556 132 H N 0.519 119.678 119.070 0.148 0.000 2.495 132 H HA 0.686 5.235 4.556 -0.012 0.000 0.348 132 H C 0.755 176.171 175.328 0.147 0.000 1.113 132 H CA 0.724 56.851 56.048 0.132 0.000 1.195 132 H CB 1.848 31.678 29.762 0.113 0.000 1.521 132 H HN 1.170 nan 8.280 nan 0.000 0.509 133 S N 2.731 118.213 115.700 -0.364 0.000 4.116 133 S HA -0.322 4.142 4.470 -0.011 0.000 0.623 133 S C 1.654 176.181 174.600 -0.123 0.000 1.933 133 S CA 1.323 59.426 58.200 -0.162 0.000 4.224 133 S CB -1.420 61.738 63.200 -0.070 0.000 0.208 133 S HN 0.753 nan 8.310 nan 0.000 0.527 134 L N 1.872 123.063 121.223 -0.054 0.000 2.079 134 L HA 0.064 4.397 4.340 -0.011 0.000 0.210 134 L C 2.335 179.037 176.870 -0.279 0.000 1.081 134 L CA 2.486 57.179 54.840 -0.245 0.000 0.752 134 L CB -1.061 41.045 42.059 0.079 0.000 0.896 134 L HN 0.715 nan 8.230 nan 0.000 0.433 135 G N -0.960 107.802 108.800 -0.064 0.000 2.432 135 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.219 135 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.219 135 G C 1.586 176.488 174.900 0.002 0.000 1.135 135 G CA 0.669 45.789 45.100 0.033 0.000 0.767 135 G HN 0.605 nan 8.290 nan 0.000 0.550 136 A N 0.586 123.373 122.820 -0.055 0.000 1.897 136 A HA 0.096 4.410 4.320 -0.011 0.000 0.215 136 A C 2.685 180.173 177.584 -0.160 0.000 1.181 136 A CA 2.084 54.091 52.037 -0.049 0.000 0.620 136 A CB -0.478 18.500 19.000 -0.035 0.000 0.821 136 A HN 0.287 nan 8.150 nan 0.000 0.443 137 S N -0.525 114.963 115.700 -0.354 0.000 2.371 137 S HA -0.091 4.372 4.470 -0.011 0.000 0.224 137 S C 2.057 176.422 174.600 -0.392 0.000 1.029 137 S CA 1.397 59.330 58.200 -0.446 0.000 0.978 137 S CB -0.291 62.309 63.200 -1.000 0.000 0.833 137 S HN 0.447 nan 8.310 nan 0.000 0.466 138 M N 1.437 120.758 119.600 -0.465 0.000 2.108 138 M HA -0.073 4.400 4.480 -0.011 0.000 0.261 138 M C 2.459 178.417 176.300 -0.571 0.000 1.066 138 M CA 1.478 56.431 55.300 -0.578 0.000 1.107 138 M CB -1.638 30.451 32.600 -0.852 0.000 1.356 138 M HN 0.376 nan 8.290 nan 0.000 0.406 139 A N 0.125 122.800 122.820 -0.242 0.000 1.902 139 A HA -0.027 4.286 4.320 -0.011 0.000 0.217 139 A C 2.443 179.963 177.584 -0.107 0.000 1.181 139 A CA 2.222 54.278 52.037 0.032 0.000 0.623 139 A CB -0.943 18.142 19.000 0.142 0.000 0.818 139 A HN 0.488 nan 8.150 nan 0.000 0.443 140 A N -0.666 122.049 122.820 -0.176 0.000 1.883 140 A HA -0.040 4.273 4.320 -0.011 0.000 0.217 140 A C 2.033 179.545 177.584 -0.120 0.000 1.186 140 A CA 1.791 53.704 52.037 -0.206 0.000 0.624 140 A CB -0.576 18.360 19.000 -0.107 0.000 0.822 140 A HN 0.403 nan 8.150 nan 0.000 0.444 141 L N -0.383 120.723 121.223 -0.194 0.000 2.093 141 L HA -0.102 4.231 4.340 -0.011 0.000 0.208 141 L C 2.728 179.298 176.870 -0.500 0.000 1.085 141 L CA 2.296 56.930 54.840 -0.344 0.000 0.755 141 L CB -1.125 40.623 42.059 -0.520 0.000 0.904 141 L HN 0.364 nan 8.230 nan 0.000 0.435 142 T N -0.629 113.634 114.554 -0.485 0.000 2.708 142 T HA -0.172 4.171 4.350 -0.011 0.000 0.266 142 T C 1.977 176.663 174.700 -0.023 0.000 1.037 142 T CA 1.339 63.244 62.100 -0.325 0.000 1.146 142 T CB -0.368 68.581 68.868 0.136 0.000 0.865 142 T HN 0.406 nan 8.240 nan 0.000 0.435 143 A N 1.472 124.309 122.820 0.028 0.000 1.902 143 A HA 0.137 4.451 4.320 -0.011 0.000 0.217 143 A C 2.645 180.411 177.584 0.304 0.000 1.181 143 A CA 1.881 54.009 52.037 0.151 0.000 0.623 143 A CB -1.145 17.822 19.000 -0.055 0.000 0.818 143 A HN 0.503 nan 8.150 nan 0.000 0.443 144 A N -0.784 122.177 122.820 0.235 0.000 1.865 144 A HA -0.262 4.051 4.320 -0.011 0.000 0.217 144 A C 2.182 179.991 177.584 0.376 0.000 1.191 144 A CA 2.264 54.538 52.037 0.394 0.000 0.623 144 A CB -0.644 18.640 19.000 0.473 0.000 0.826 144 A HN 0.570 nan 8.150 nan 0.000 0.444 145 Q N -0.214 119.740 119.800 0.258 0.000 2.050 145 Q HA -0.072 4.261 4.340 -0.011 0.000 0.202 145 Q C 1.923 178.077 176.000 0.257 0.000 0.980 145 Q CA 1.744 57.677 55.803 0.216 0.000 0.840 145 Q CB -0.430 28.407 28.738 0.166 0.000 0.898 145 Q HN 0.661 nan 8.270 nan 0.000 0.424 146 L N 0.254 121.647 121.223 0.284 0.000 2.083 146 L HA -0.177 4.156 4.340 -0.011 0.000 0.209 146 L C 2.497 179.567 176.870 0.332 0.000 1.083 146 L CA 1.386 56.448 54.840 0.369 0.000 0.752 146 L CB -0.803 41.460 42.059 0.340 0.000 0.899 146 L HN 0.377 nan 8.230 nan 0.000 0.433 147 S N 0.111 115.955 115.700 0.240 0.000 2.442 147 S HA -0.130 4.333 4.470 -0.011 0.000 0.236 147 S C 2.010 176.646 174.600 0.061 0.000 1.007 147 S CA 0.819 59.063 58.200 0.074 0.000 0.965 147 S CB -0.251 62.865 63.200 -0.140 0.000 0.773 147 S HN 0.360 nan 8.310 nan 0.000 0.504 148 A N 0.817 123.720 122.820 0.139 0.000 2.067 148 A HA 0.142 4.455 4.320 -0.011 0.000 0.217 148 A C 2.204 179.794 177.584 0.010 0.000 1.156 148 A CA 1.445 53.544 52.037 0.103 0.000 0.683 148 A CB -0.719 18.370 19.000 0.149 0.000 0.808 148 A HN 0.578 nan 8.150 nan 0.000 0.455 149 T N -2.083 112.451 114.554 -0.032 0.000 3.018 149 T HA 0.265 4.609 4.350 -0.011 0.000 0.246 149 T C -0.286 174.175 174.700 -0.398 0.000 1.026 149 T CA 0.431 62.367 62.100 -0.274 0.000 1.081 149 T CB -0.039 68.549 68.868 -0.467 0.000 0.970 149 T HN 0.370 nan 8.240 nan 0.000 0.475 150 Y N 1.853 122.180 120.300 0.044 0.000 2.446 150 Y HA 0.371 4.917 4.550 -0.006 0.000 0.345 150 Y C 0.590 176.493 175.900 0.006 0.000 0.984 150 Y CA -1.668 56.456 58.100 0.040 0.000 1.058 150 Y CB 1.190 39.691 38.460 0.069 0.000 1.220 150 Y HN 0.038 nan 8.280 nan 0.000 0.455 151 D N -1.027 119.463 120.400 0.150 0.000 2.339 151 D HA -0.069 4.565 4.640 -0.011 0.000 0.217 151 D C -0.028 176.306 176.300 0.058 0.000 1.050 151 D CA 0.340 54.372 54.000 0.054 0.000 0.856 151 D CB -0.243 40.575 40.800 0.029 0.000 0.922 151 D HN 0.529 nan 8.370 nan 0.000 0.518 152 N N 0.464 119.234 118.700 0.116 0.000 2.535 152 N HA 0.120 4.854 4.740 -0.011 0.000 0.294 152 N C -0.771 174.818 175.510 0.132 0.000 1.408 152 N CA -0.576 52.539 53.050 0.109 0.000 0.927 152 N CB 0.267 38.825 38.487 0.117 0.000 1.276 152 N HN -0.070 nan 8.380 nan 0.000 0.505 153 V N 0.416 120.418 119.914 0.145 0.000 2.607 153 V HA 0.422 4.536 4.120 -0.011 0.000 0.289 153 V C 0.341 176.647 176.094 0.354 0.000 1.053 153 V CA -0.580 61.862 62.300 0.237 0.000 0.996 153 V CB 1.015 33.011 31.823 0.289 0.000 0.995 153 V HN 0.359 nan 8.190 nan 0.000 0.476 154 R N 2.813 123.487 120.500 0.290 0.000 2.686 154 R HA 0.756 5.089 4.340 -0.011 0.000 0.283 154 R C -1.889 174.427 176.300 0.027 0.000 0.978 154 R CA -0.721 55.494 56.100 0.192 0.000 0.897 154 R CB 1.770 32.194 30.300 0.207 0.000 1.192 154 R HN 0.582 nan 8.270 nan 0.000 0.457 155 L N 4.013 125.096 121.223 -0.233 0.000 2.406 155 L HA 0.495 4.828 4.340 -0.011 0.000 0.272 155 L C -2.030 174.707 176.870 -0.222 0.000 0.980 155 L CA -0.371 54.286 54.840 -0.304 0.000 0.831 155 L CB 1.489 43.064 42.059 -0.807 0.000 1.253 155 L HN 0.611 nan 8.230 nan 0.000 0.406 156 Y N 2.871 123.197 120.300 0.043 0.000 2.328 156 Y HA 0.686 5.230 4.550 -0.009 0.000 0.333 156 Y C 0.423 176.190 175.900 -0.222 0.000 0.958 156 Y CA -0.576 57.506 58.100 -0.031 0.000 1.167 156 Y CB 2.095 40.547 38.460 -0.013 0.000 1.151 156 Y HN 0.661 nan 8.280 nan 0.000 0.470 157 T N -0.156 114.245 114.554 -0.255 0.000 2.908 157 T HA 0.797 5.140 4.350 -0.011 0.000 0.290 157 T C -1.126 173.168 174.700 -0.676 0.000 1.034 157 T CA -0.816 61.124 62.100 -0.267 0.000 1.010 157 T CB 1.206 70.062 68.868 -0.020 0.000 1.068 157 T HN 0.245 nan 8.240 nan 0.000 0.481 158 F N 0.491 120.435 119.950 -0.010 0.000 2.507 158 F HA 0.632 5.151 4.527 -0.013 0.000 0.328 158 F C 1.185 176.809 175.800 -0.293 0.000 1.136 158 F CA -0.481 57.365 58.000 -0.256 0.000 0.930 158 F CB 1.884 40.633 39.000 -0.418 0.000 1.166 158 F HN 1.100 nan 8.300 nan 0.000 0.436 159 G N 1.693 110.477 108.800 -0.027 0.000 2.305 159 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.287 159 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.287 159 G C 0.015 175.012 174.900 0.161 0.000 1.036 159 G CA 0.147 45.398 45.100 0.251 0.000 0.887 159 G HN 0.744 nan 8.290 nan 0.000 0.505 160 E N 0.659 120.912 120.200 0.087 0.000 2.324 160 E HA 0.301 4.644 4.350 -0.011 0.000 0.271 160 E C -1.732 174.965 176.600 0.161 0.000 1.028 160 E CA -1.851 54.591 56.400 0.070 0.000 0.890 160 E CB 0.835 30.580 29.700 0.074 0.000 1.004 160 E HN 0.222 nan 8.360 nan 0.000 0.431 161 P HA -0.048 nan 4.420 nan 0.000 0.270 161 P C -0.836 176.547 177.300 0.138 0.000 1.227 161 P CA 0.220 63.375 63.100 0.092 0.000 0.788 161 P CB 0.424 32.158 31.700 0.057 0.000 0.926 162 R N 0.978 121.406 120.500 -0.119 0.000 2.404 162 R HA 0.094 4.427 4.340 -0.011 0.000 0.315 162 R C 0.818 177.175 176.300 0.094 0.000 1.032 162 R CA 0.322 56.267 56.100 -0.258 0.000 0.992 162 R CB -0.263 29.808 30.300 -0.381 0.000 0.959 162 R HN 0.470 nan 8.270 nan 0.000 0.428 163 S N 1.105 116.935 115.700 0.217 0.000 2.528 163 S HA 0.136 4.599 4.470 -0.011 0.000 0.219 163 S C 0.754 175.502 174.600 0.246 0.000 0.985 163 S CA 0.459 58.816 58.200 0.262 0.000 0.914 163 S CB 0.761 64.103 63.200 0.238 0.000 0.776 163 S HN 0.880 nan 8.310 nan 0.000 0.526 164 G N 1.612 110.597 108.800 0.308 0.000 2.490 164 G HA2 0.349 4.302 3.960 -0.011 0.000 0.308 164 G HA3 0.349 4.302 3.960 -0.011 0.000 0.308 164 G C -1.555 173.332 174.900 -0.022 0.000 1.286 164 G CA -0.870 44.250 45.100 0.032 0.000 0.825 164 G HN 0.236 nan 8.290 nan 0.000 0.479 165 N N -0.734 117.887 118.700 -0.133 0.000 2.364 165 N HA 0.258 4.991 4.740 -0.011 0.000 0.264 165 N C 1.096 176.627 175.510 0.035 0.000 1.263 165 N CA -0.307 52.670 53.050 -0.122 0.000 0.959 165 N CB 0.812 39.193 38.487 -0.177 0.000 1.204 165 N HN 0.487 nan 8.380 nan 0.000 0.550 166 Q N -0.103 119.701 119.800 0.008 0.000 2.124 166 Q HA 0.005 4.338 4.340 -0.011 0.000 0.202 166 Q C 1.808 177.846 176.000 0.063 0.000 0.977 166 Q CA 2.263 58.087 55.803 0.035 0.000 0.850 166 Q CB -0.874 27.872 28.738 0.013 0.000 0.901 166 Q HN 0.744 nan 8.270 nan 0.000 0.429 167 A N -0.176 122.683 122.820 0.066 0.000 1.892 167 A HA -0.208 4.105 4.320 -0.011 0.000 0.218 167 A C 2.013 179.700 177.584 0.172 0.000 1.188 167 A CA 1.673 53.770 52.037 0.099 0.000 0.631 167 A CB -1.156 17.890 19.000 0.076 0.000 0.822 167 A HN 0.563 nan 8.150 nan 0.000 0.447 168 F N 0.903 120.860 119.950 0.012 0.000 2.102 168 F HA -0.057 4.462 4.527 -0.012 0.000 0.298 168 F C 2.561 178.424 175.800 0.105 0.000 1.105 168 F CA 1.099 59.112 58.000 0.022 0.000 1.239 168 F CB -0.682 38.262 39.000 -0.094 0.000 0.991 168 F HN 0.250 nan 8.300 nan 0.000 0.474 169 A N -0.734 122.097 122.820 0.019 0.000 1.902 169 A HA -0.173 4.141 4.320 -0.011 0.000 0.217 169 A C 2.393 179.971 177.584 -0.009 0.000 1.181 169 A CA 2.093 54.111 52.037 -0.033 0.000 0.623 169 A CB -1.260 17.773 19.000 0.055 0.000 0.818 169 A HN 0.427 nan 8.150 nan 0.000 0.443 170 S N -2.010 113.712 115.700 0.037 0.000 2.383 170 S HA -0.114 4.349 4.470 -0.011 0.000 0.227 170 S C 1.776 176.405 174.600 0.048 0.000 1.026 170 S CA 1.216 59.440 58.200 0.039 0.000 0.981 170 S CB -0.513 62.716 63.200 0.048 0.000 0.818 170 S HN 0.681 nan 8.310 nan 0.000 0.472 171 Y N 2.060 122.335 120.300 -0.042 0.000 2.128 171 Y HA -0.178 4.364 4.550 -0.012 0.000 0.284 171 Y C 2.247 178.115 175.900 -0.054 0.000 1.154 171 Y CA 1.561 59.639 58.100 -0.036 0.000 1.149 171 Y CB -0.232 38.226 38.460 -0.004 0.000 0.976 171 Y HN 0.128 nan 8.280 nan 0.000 0.505 172 M N 0.192 119.808 119.600 0.026 0.000 2.117 172 M HA -0.223 4.250 4.480 -0.011 0.000 0.262 172 M C 1.754 178.157 176.300 0.172 0.000 1.065 172 M CA 1.399 56.752 55.300 0.089 0.000 1.114 172 M CB -1.338 31.222 32.600 -0.066 0.000 1.361 172 M HN 0.343 nan 8.290 nan 0.000 0.408 173 N N 0.864 119.609 118.700 0.075 0.000 2.120 173 N HA -0.175 4.558 4.740 -0.011 0.000 0.188 173 N C 1.400 176.906 175.510 -0.007 0.000 1.024 173 N CA 1.572 54.655 53.050 0.055 0.000 0.852 173 N CB -0.555 37.937 38.487 0.008 0.000 1.003 173 N HN 0.411 nan 8.380 nan 0.000 0.424 174 D N 0.284 120.634 120.400 -0.083 0.000 2.084 174 D HA -0.012 4.621 4.640 -0.011 0.000 0.194 174 D C 1.777 177.943 176.300 -0.223 0.000 0.990 174 D CA 1.496 55.407 54.000 -0.149 0.000 0.826 174 D CB -0.186 40.497 40.800 -0.194 0.000 0.971 174 D HN 0.209 nan 8.370 nan 0.000 0.453 175 A N -0.696 121.911 122.820 -0.355 0.000 1.933 175 A HA -0.075 4.238 4.320 -0.011 0.000 0.218 175 A C 1.683 178.916 177.584 -0.586 0.000 1.175 175 A CA 1.011 52.723 52.037 -0.541 0.000 0.628 175 A CB -0.830 17.728 19.000 -0.737 0.000 0.814 175 A HN 0.375 nan 8.150 nan 0.000 0.444 176 F N -0.304 119.576 119.950 -0.117 0.000 2.639 176 F HA 0.226 4.745 4.527 -0.014 0.000 0.300 176 F C 0.543 176.290 175.800 -0.088 0.000 1.109 176 F CA 0.211 58.160 58.000 -0.086 0.000 1.335 176 F CB -0.144 38.822 39.000 -0.057 0.000 1.014 176 F HN 0.280 nan 8.300 nan 0.000 0.537 177 Q N -0.803 118.996 119.800 -0.002 0.000 2.468 177 Q HA -0.188 4.145 4.340 -0.011 0.000 0.289 177 Q C 1.018 177.011 176.000 -0.013 0.000 1.299 177 Q CA 0.268 56.059 55.803 -0.020 0.000 0.838 177 Q CB -2.001 26.724 28.738 -0.021 0.000 1.195 177 Q HN 0.352 nan 8.270 nan 0.000 0.456 178 V N -0.237 119.674 119.914 -0.006 0.000 3.041 178 V HA -0.194 3.919 4.120 -0.011 0.000 0.260 178 V C 2.216 178.281 176.094 -0.048 0.000 1.105 178 V CA 1.852 64.129 62.300 -0.038 0.000 1.125 178 V CB -0.028 31.774 31.823 -0.036 0.000 0.730 178 V HN 0.713 nan 8.190 nan 0.000 0.479 179 S N -0.645 115.034 115.700 -0.034 0.000 2.440 179 S HA -0.115 4.348 4.470 -0.011 0.000 0.240 179 S C 1.101 175.686 174.600 -0.025 0.000 1.014 179 S CA 1.240 59.422 58.200 -0.030 0.000 0.980 179 S CB -0.174 63.011 63.200 -0.024 0.000 0.775 179 S HN 0.507 nan 8.310 nan 0.000 0.499 180 S N 0.710 116.399 115.700 -0.020 0.000 2.538 180 S HA 0.591 5.054 4.470 -0.011 0.000 0.288 180 S C -2.628 171.973 174.600 0.002 0.000 1.108 180 S CA -1.640 56.556 58.200 -0.006 0.000 0.971 180 S CB 1.784 64.988 63.200 0.006 0.000 1.041 180 S HN -0.052 nan 8.310 nan 0.000 0.483 181 P HA 0.003 nan 4.420 nan 0.000 0.222 181 P C 0.635 178.005 177.300 0.117 0.000 1.147 181 P CA 0.832 63.977 63.100 0.075 0.000 0.790 181 P CB 0.189 31.938 31.700 0.081 0.000 0.780 182 E N -1.123 119.124 120.200 0.080 0.000 2.204 182 E HA -0.091 4.252 4.350 -0.011 0.000 0.194 182 E C 1.737 178.382 176.600 0.075 0.000 0.989 182 E CA 1.626 58.076 56.400 0.083 0.000 0.824 182 E CB -0.968 28.767 29.700 0.058 0.000 0.756 182 E HN 0.384 nan 8.360 nan 0.000 0.477 183 T N -4.132 110.450 114.554 0.047 0.000 2.985 183 T HA 0.112 4.455 4.350 -0.011 0.000 0.254 183 T C 1.117 175.822 174.700 0.009 0.000 1.021 183 T CA -0.039 62.081 62.100 0.033 0.000 0.957 183 T CB -0.021 68.856 68.868 0.014 0.000 1.047 183 T HN -0.048 nan 8.240 nan 0.000 0.511 184 T N 2.258 116.791 114.554 -0.034 0.000 2.946 184 T HA 0.062 4.406 4.350 -0.011 0.000 0.311 184 T C 0.597 175.117 174.700 -0.300 0.000 1.063 184 T CA 0.112 62.117 62.100 -0.157 0.000 1.139 184 T CB 0.448 69.170 68.868 -0.244 0.000 0.994 184 T HN 0.208 nan 8.240 nan 0.000 0.547 185 Q N 2.694 122.366 119.800 -0.213 0.000 2.171 185 Q HA 0.117 4.450 4.340 -0.011 0.000 0.218 185 Q C -1.039 174.763 176.000 -0.329 0.000 0.822 185 Q CA -0.073 55.640 55.803 -0.150 0.000 0.987 185 Q CB 0.681 29.541 28.738 0.202 0.000 1.144 185 Q HN 0.738 nan 8.270 nan 0.000 0.494 186 Y N 0.571 120.440 120.300 -0.720 0.000 2.338 186 Y HA 0.406 4.949 4.550 -0.012 0.000 0.328 186 Y C -1.608 173.882 175.900 -0.684 0.000 0.965 186 Y CA -2.384 55.305 58.100 -0.685 0.000 1.208 186 Y CB 0.072 38.208 38.460 -0.539 0.000 1.132 186 Y HN -0.160 nan 8.280 nan 0.000 0.469 187 F N 5.890 125.837 119.950 -0.005 0.000 2.325 187 F HA 0.472 4.993 4.527 -0.009 0.000 0.369 187 F C 0.542 176.346 175.800 0.007 0.000 1.095 187 F CA -0.655 57.338 58.000 -0.012 0.000 1.082 187 F CB 0.980 39.810 39.000 -0.283 0.000 1.289 187 F HN 0.337 nan 8.300 nan 0.000 0.462 188 R N 3.388 123.934 120.500 0.076 0.000 2.296 188 R HA 0.498 4.831 4.340 -0.011 0.000 0.327 188 R C -1.225 175.137 176.300 0.105 0.000 1.137 188 R CA -0.286 55.788 56.100 -0.044 0.000 1.020 188 R CB 0.385 30.484 30.300 -0.335 0.000 1.110 188 R HN 0.471 nan 8.270 nan 0.000 0.499 189 V N 4.279 124.235 119.914 0.070 0.000 2.465 189 V HA 0.310 4.423 4.120 -0.011 0.000 0.279 189 V C 0.537 176.861 176.094 0.385 0.000 1.045 189 V CA -0.397 62.064 62.300 0.268 0.000 0.938 189 V CB 1.342 33.300 31.823 0.226 0.000 0.986 189 V HN 0.884 nan 8.190 nan 0.000 0.467 190 T N 0.723 115.582 114.554 0.509 0.000 2.916 190 T HA 0.558 4.901 4.350 -0.011 0.000 0.292 190 T C -0.874 174.153 174.700 0.545 0.000 1.064 190 T CA -0.699 61.742 62.100 0.569 0.000 1.011 190 T CB 2.022 71.104 68.868 0.357 0.000 1.152 190 T HN 0.810 nan 8.240 nan 0.000 0.510 191 H N 0.879 120.061 119.070 0.186 0.000 2.840 191 H HA 0.437 4.987 4.556 -0.010 0.000 0.340 191 H C 0.896 176.250 175.328 0.044 0.000 1.004 191 H CA 0.015 55.952 56.048 -0.184 0.000 1.288 191 H CB 1.550 30.733 29.762 -0.966 0.000 1.607 191 H HN 1.205 nan 8.280 nan 0.000 0.522 192 S N 4.264 119.872 115.700 -0.153 0.000 4.137 192 S HA -0.407 4.056 4.470 -0.011 0.000 0.541 192 S C 0.869 175.582 174.600 0.188 0.000 1.855 192 S CA 1.659 59.789 58.200 -0.117 0.000 4.197 192 S CB -1.335 61.555 63.200 -0.517 0.000 0.627 192 S HN 0.927 nan 8.310 nan 0.000 0.490 193 N N 2.593 121.286 118.700 -0.011 0.000 2.380 193 N HA 0.245 4.979 4.740 -0.011 0.000 0.255 193 N C -0.586 174.950 175.510 0.043 0.000 1.158 193 N CA 0.316 53.393 53.050 0.045 0.000 0.878 193 N CB -0.412 38.089 38.487 0.022 0.000 1.138 193 N HN 0.665 nan 8.380 nan 0.000 0.509 194 D N 0.495 120.939 120.400 0.073 0.000 2.586 194 D HA 0.001 4.634 4.640 -0.011 0.000 0.234 194 D C 1.274 177.642 176.300 0.114 0.000 1.132 194 D CA 0.488 54.587 54.000 0.165 0.000 0.860 194 D CB 0.839 41.833 40.800 0.322 0.000 1.159 194 D HN 0.433 nan 8.370 nan 0.000 0.490 195 G N 3.961 112.805 108.800 0.074 0.000 2.511 195 G HA2 -0.135 3.818 3.960 -0.011 0.000 0.217 195 G HA3 -0.135 3.818 3.960 -0.011 0.000 0.217 195 G C 1.578 176.473 174.900 -0.008 0.000 1.133 195 G CA -0.001 45.114 45.100 0.024 0.000 0.792 195 G HN 0.557 nan 8.290 nan 0.000 0.539 196 I N 1.797 122.324 120.570 -0.071 0.000 2.252 196 I HA -0.030 4.133 4.170 -0.011 0.000 0.245 196 I C -0.447 175.683 176.117 0.021 0.000 1.102 196 I CA 0.431 61.657 61.300 -0.123 0.000 1.385 196 I CB -1.802 35.935 38.000 -0.439 0.000 1.064 196 I HN 0.061 nan 8.210 nan 0.000 0.414 197 P HA -0.084 nan 4.420 nan 0.000 0.229 197 P C 0.915 178.362 177.300 0.244 0.000 1.150 197 P CA 1.083 64.313 63.100 0.218 0.000 0.765 197 P CB -0.169 31.600 31.700 0.115 0.000 0.783 198 N N -0.977 117.773 118.700 0.084 0.000 2.336 198 N HA 0.086 4.819 4.740 -0.011 0.000 0.189 198 N C 0.307 175.788 175.510 -0.049 0.000 1.113 198 N CA 0.452 53.517 53.050 0.025 0.000 0.858 198 N CB 0.395 38.887 38.487 0.008 0.000 0.970 198 N HN 0.265 nan 8.380 nan 0.000 0.471 199 L N 0.901 122.074 121.223 -0.083 0.000 2.362 199 L HA 0.491 4.824 4.340 -0.011 0.000 0.271 199 L C -2.441 174.201 176.870 -0.380 0.000 1.002 199 L CA -2.107 52.609 54.840 -0.206 0.000 0.818 199 L CB 2.358 44.361 42.059 -0.093 0.000 1.298 199 L HN -0.294 nan 8.230 nan 0.000 0.420 200 P HA 0.110 nan 4.420 nan 0.000 0.270 200 P C -2.561 174.477 177.300 -0.438 0.000 1.223 200 P CA -1.022 61.518 63.100 -0.932 0.000 0.785 200 P CB -0.273 30.416 31.700 -1.684 0.000 0.923 201 P HA -0.010 nan 4.420 nan 0.000 0.268 201 P C 0.478 177.765 177.300 -0.022 0.000 1.205 201 P CA 0.316 63.368 63.100 -0.080 0.000 0.771 201 P CB 0.240 31.931 31.700 -0.015 0.000 0.858 202 A N 3.742 126.556 122.820 -0.011 0.000 1.948 202 A HA -0.245 4.068 4.320 -0.011 0.000 0.220 202 A C 1.842 179.452 177.584 0.043 0.000 1.177 202 A CA 1.980 54.031 52.037 0.024 0.000 0.636 202 A CB -1.208 17.793 19.000 0.000 0.000 0.815 202 A HN 0.729 nan 8.150 nan 0.000 0.449 203 E N -0.332 119.886 120.200 0.030 0.000 2.338 203 E HA -0.210 4.133 4.350 -0.011 0.000 0.197 203 E C 1.455 178.084 176.600 0.049 0.000 1.007 203 E CA 1.126 57.544 56.400 0.029 0.000 0.849 203 E CB -0.325 29.386 29.700 0.019 0.000 0.774 203 E HN 0.766 nan 8.360 nan 0.000 0.506 204 Q N 0.129 119.986 119.800 0.094 0.000 2.365 204 Q HA 0.124 4.457 4.340 -0.011 0.000 0.203 204 Q C 0.496 176.568 176.000 0.120 0.000 0.929 204 Q CA 0.354 56.241 55.803 0.140 0.000 0.948 204 Q CB 0.664 29.527 28.738 0.209 0.000 1.043 204 Q HN 0.565 nan 8.270 nan 0.000 0.505 205 G N -0.009 108.824 108.800 0.055 0.000 2.134 205 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.209 205 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.209 205 G C -0.584 174.203 174.900 -0.188 0.000 0.993 205 G CA -0.519 44.535 45.100 -0.077 0.000 0.669 205 G HN 0.269 nan 8.290 nan 0.000 0.519 206 Y N 0.380 120.637 120.300 -0.071 0.000 2.457 206 Y HA 0.718 5.261 4.550 -0.012 0.000 0.333 206 Y C 0.537 176.380 175.900 -0.095 0.000 1.119 206 Y CA 0.120 58.166 58.100 -0.090 0.000 1.143 206 Y CB 2.233 40.608 38.460 -0.142 0.000 1.230 206 Y HN 0.650 nan 8.280 nan 0.000 0.469 207 A N 1.721 124.580 122.820 0.064 0.000 2.549 207 A HA 0.554 4.867 4.320 -0.011 0.000 0.297 207 A C -1.669 175.914 177.584 -0.001 0.000 1.061 207 A CA -0.800 51.242 52.037 0.008 0.000 0.690 207 A CB 1.002 20.020 19.000 0.031 0.000 1.287 207 A HN 0.765 nan 8.150 nan 0.000 0.402 208 H N 0.345 119.448 119.070 0.054 0.000 2.511 208 H HA 0.568 5.118 4.556 -0.011 0.000 0.346 208 H C 0.792 176.117 175.328 -0.005 0.000 1.128 208 H CA 0.906 56.973 56.048 0.031 0.000 1.342 208 H CB 1.777 31.524 29.762 -0.024 0.000 1.470 208 H HN 0.934 nan 8.280 nan 0.000 0.546 209 G N -0.318 108.568 108.800 0.142 0.000 2.938 209 G HA2 0.527 4.480 3.960 -0.011 0.000 0.258 209 G HA3 0.527 4.480 3.960 -0.011 0.000 0.258 209 G C -0.139 174.557 174.900 -0.340 0.000 1.356 209 G CA -0.245 44.859 45.100 0.006 0.000 1.052 209 G HN 0.861 nan 8.290 nan 0.000 0.550 210 G N -2.632 105.853 108.800 -0.525 0.000 2.781 210 G HA2 0.156 4.109 3.960 -0.011 0.000 0.683 210 G HA3 0.156 4.109 3.960 -0.011 0.000 0.683 210 G C -0.529 174.056 174.900 -0.525 0.000 1.390 210 G CA -0.299 44.180 45.100 -1.036 0.000 0.850 210 G HN 1.365 nan 8.290 nan 0.000 0.557 211 V N 0.972 120.627 119.914 -0.431 0.000 2.465 211 V HA 0.461 4.575 4.120 -0.011 0.000 0.279 211 V C 0.844 176.742 176.094 -0.327 0.000 1.045 211 V CA 0.153 62.263 62.300 -0.318 0.000 0.938 211 V CB 1.510 33.187 31.823 -0.244 0.000 0.986 211 V HN 0.852 nan 8.190 nan 0.000 0.467 212 E N 3.911 123.913 120.200 -0.330 0.000 2.229 212 E HA 0.265 4.608 4.350 -0.011 0.000 0.283 212 E C -1.613 174.824 176.600 -0.272 0.000 1.030 212 E CA -0.478 55.798 56.400 -0.206 0.000 0.836 212 E CB 0.642 30.237 29.700 -0.175 0.000 1.068 212 E HN 0.635 nan 8.360 nan 0.000 0.401 213 Y N 4.241 124.649 120.300 0.180 0.000 2.402 213 Y HA 0.211 4.756 4.550 -0.008 0.000 0.332 213 Y C -0.750 175.400 175.900 0.417 0.000 0.960 213 Y CA -0.817 57.468 58.100 0.309 0.000 1.228 213 Y CB 0.625 39.279 38.460 0.323 0.000 1.120 213 Y HN 0.546 nan 8.280 nan 0.000 0.491 214 W N 4.928 126.405 121.300 0.295 0.000 2.288 214 W HA 0.470 5.123 4.660 -0.012 0.000 0.325 214 W C -0.298 176.422 176.519 0.335 0.000 1.019 214 W CA -1.358 56.133 57.345 0.242 0.000 1.403 214 W CB 1.261 30.789 29.460 0.114 0.000 1.226 214 W HN 0.325 nan 8.180 nan 0.000 0.391 215 S N 5.467 121.288 115.700 0.202 0.000 2.448 215 S HA 0.495 4.958 4.470 -0.011 0.000 0.279 215 S C -0.603 173.889 174.600 -0.181 0.000 1.195 215 S CA -0.391 57.855 58.200 0.077 0.000 1.051 215 S CB -0.040 63.143 63.200 -0.028 0.000 0.948 215 S HN 0.256 nan 8.310 nan 0.000 0.493 216 V N 5.027 124.799 119.914 -0.238 0.000 2.612 216 V HA 0.405 4.519 4.120 -0.011 0.000 0.301 216 V C -0.125 175.949 176.094 -0.033 0.000 1.046 216 V CA -1.016 61.099 62.300 -0.308 0.000 0.946 216 V CB 1.869 33.413 31.823 -0.464 0.000 1.003 216 V HN 0.769 nan 8.190 nan 0.000 0.459 217 D N 3.707 124.101 120.400 -0.009 0.000 2.304 217 D HA 0.376 5.010 4.640 -0.011 0.000 0.247 217 D C -2.200 174.093 176.300 -0.012 0.000 1.089 217 D CA -0.955 53.077 54.000 0.055 0.000 0.910 217 D CB 0.835 41.683 40.800 0.081 0.000 1.199 217 D HN 0.378 nan 8.370 nan 0.000 0.426 218 P HA 0.119 nan 4.420 nan 0.000 0.281 218 P C -0.629 176.603 177.300 -0.114 0.000 1.252 218 P CA -0.477 62.551 63.100 -0.120 0.000 0.778 218 P CB -0.003 31.589 31.700 -0.180 0.000 0.895 219 Y N 0.841 121.175 120.300 0.056 0.000 2.610 219 Y HA 0.450 4.994 4.550 -0.011 0.000 0.332 219 Y C 0.492 176.473 175.900 0.134 0.000 1.201 219 Y CA -0.633 57.549 58.100 0.136 0.000 1.465 219 Y CB 0.034 38.603 38.460 0.182 0.000 1.283 219 Y HN 0.579 nan 8.280 nan 0.000 0.563 220 S N 1.154 116.966 115.700 0.187 0.000 2.627 220 S HA 0.625 5.088 4.470 -0.011 0.000 0.268 220 S C 0.306 174.536 174.600 -0.617 0.000 1.130 220 S CA -0.687 57.315 58.200 -0.331 0.000 0.819 220 S CB 0.813 63.863 63.200 -0.251 0.000 1.100 220 S HN 1.266 nan 8.310 nan 0.000 0.465 221 A N 0.888 123.041 122.820 -1.112 0.000 1.908 221 A HA -0.095 4.218 4.320 -0.011 0.000 0.218 221 A C 2.052 179.518 177.584 -0.197 0.000 1.181 221 A CA 2.014 53.736 52.037 -0.525 0.000 0.627 221 A CB -1.247 17.533 19.000 -0.367 0.000 0.818 221 A HN 0.838 nan 8.150 nan 0.000 0.445 222 Q N -0.739 118.933 119.800 -0.212 0.000 2.224 222 Q HA -0.082 4.251 4.340 -0.011 0.000 0.203 222 Q C 0.456 176.356 176.000 -0.166 0.000 0.970 222 Q CA 1.022 56.731 55.803 -0.155 0.000 0.865 222 Q CB -0.038 28.617 28.738 -0.138 0.000 0.922 222 Q HN 0.550 nan 8.270 nan 0.000 0.445 223 N N 0.282 118.911 118.700 -0.118 0.000 2.320 223 N HA 0.056 4.790 4.740 -0.011 0.000 0.237 223 N C -1.022 174.518 175.510 0.049 0.000 1.129 223 N CA 0.262 53.271 53.050 -0.068 0.000 0.854 223 N CB 1.009 39.484 38.487 -0.020 0.000 1.083 223 N HN -0.032 nan 8.380 nan 0.000 0.504 224 T N 0.758 115.356 114.554 0.074 0.000 2.770 224 T HA 0.415 4.758 4.350 -0.011 0.000 0.283 224 T C -0.128 174.690 174.700 0.197 0.000 0.988 224 T CA -0.392 61.868 62.100 0.267 0.000 0.957 224 T CB 0.672 69.798 68.868 0.430 0.000 0.930 224 T HN -0.101 nan 8.240 nan 0.000 0.443 225 F N 1.762 121.836 119.950 0.206 0.000 2.379 225 F HA 0.497 5.017 4.527 -0.012 0.000 0.332 225 F C 0.353 176.269 175.800 0.194 0.000 1.096 225 F CA -1.077 57.058 58.000 0.224 0.000 1.105 225 F CB 1.016 40.228 39.000 0.352 0.000 1.189 225 F HN 0.177 nan 8.300 nan 0.000 0.515 226 V N 2.465 122.526 119.914 0.245 0.000 2.328 226 V HA 0.305 4.418 4.120 -0.011 0.000 0.278 226 V C -0.670 175.426 176.094 0.004 0.000 1.021 226 V CA -0.733 61.553 62.300 -0.023 0.000 0.838 226 V CB 0.790 32.591 31.823 -0.037 0.000 0.999 226 V HN 0.811 nan 8.190 nan 0.000 0.447 227 c N 4.288 122.836 118.600 -0.086 0.000 2.319 227 c HA 0.784 5.347 4.570 -0.011 0.000 0.323 227 c C 0.713 174.725 174.090 -0.131 0.000 1.277 227 c CA -0.624 55.666 56.329 -0.064 0.000 1.517 227 c CB 0.809 43.273 42.510 -0.077 0.000 2.206 227 c HN 0.957 nan 8.230 nan 0.000 0.486 228 T N 0.233 114.731 114.554 -0.093 0.000 2.932 228 T HA 0.921 5.264 4.350 -0.011 0.000 0.289 228 T C 0.139 174.794 174.700 -0.076 0.000 1.039 228 T CA 0.428 62.470 62.100 -0.097 0.000 1.024 228 T CB 1.685 70.509 68.868 -0.075 0.000 1.090 228 T HN 2.116 nan 8.240 nan 0.000 0.496 229 G N 0.965 109.722 108.800 -0.072 0.000 2.610 229 G HA2 -0.041 3.912 3.960 -0.011 0.000 0.304 229 G HA3 -0.041 3.912 3.960 -0.011 0.000 0.304 229 G C -0.551 174.316 174.900 -0.054 0.000 1.309 229 G CA 0.004 45.071 45.100 -0.054 0.000 0.906 229 G HN 0.734 nan 8.290 nan 0.000 0.521 230 D N 0.440 120.816 120.400 -0.040 0.000 2.469 230 D HA 0.178 4.811 4.640 -0.011 0.000 0.213 230 D C 0.765 177.047 176.300 -0.031 0.000 1.135 230 D CA 0.121 54.104 54.000 -0.029 0.000 0.834 230 D CB 0.403 41.193 40.800 -0.018 0.000 1.009 230 D HN 0.432 nan 8.370 nan 0.000 0.507 231 E N 0.634 120.809 120.200 -0.041 0.000 2.392 231 E HA 0.131 4.474 4.350 -0.011 0.000 0.259 231 E C 0.148 176.710 176.600 -0.064 0.000 1.108 231 E CA -0.276 56.097 56.400 -0.046 0.000 0.916 231 E CB 1.859 31.532 29.700 -0.045 0.000 0.989 231 E HN -0.166 nan 8.360 nan 0.000 0.432 232 V N 3.018 122.893 119.914 -0.065 0.000 2.439 232 V HA 0.060 4.173 4.120 -0.011 0.000 0.271 232 V C 0.423 176.440 176.094 -0.128 0.000 1.040 232 V CA 0.469 62.716 62.300 -0.088 0.000 1.002 232 V CB -0.201 31.579 31.823 -0.071 0.000 1.000 232 V HN 0.615 nan 8.190 nan 0.000 0.477 233 Q N 3.404 123.089 119.800 -0.193 0.000 2.756 233 Q HA 0.545 4.878 4.340 -0.011 0.000 0.295 233 Q C -0.261 175.451 176.000 -0.479 0.000 0.903 233 Q CA -0.677 54.961 55.803 -0.275 0.000 0.768 233 Q CB 1.245 29.858 28.738 -0.209 0.000 1.472 233 Q HN 0.538 nan 8.270 nan 0.000 0.416 234 c N -1.198 116.926 118.600 -0.794 0.000 0.168 234 c HA -0.340 4.224 4.570 -0.011 0.000 0.017 234 c C 2.304 175.455 174.090 -1.564 0.000 0.171 234 c CA 0.510 55.834 56.329 -1.675 0.000 0.499 234 c CB -1.888 39.998 42.510 -1.040 0.000 3.212 234 c HN 1.214 nan 8.230 nan 0.000 1.118 235 C N 1.593 120.061 119.300 -1.388 0.000 2.413 235 C HA -0.092 4.361 4.460 -0.011 0.000 0.276 235 C C 2.274 177.078 174.990 -0.310 0.000 1.248 235 C CA 2.433 61.096 59.018 -0.590 0.000 1.742 235 C CB -1.900 25.724 27.740 -0.193 0.000 2.017 235 C HN 0.836 nan 8.230 nan 0.000 0.481 236 E N 0.706 120.731 120.200 -0.292 0.000 2.409 236 E HA 0.075 4.418 4.350 -0.011 0.000 0.198 236 E C 1.896 178.407 176.600 -0.150 0.000 1.024 236 E CA 1.019 57.328 56.400 -0.150 0.000 0.861 236 E CB -0.232 29.414 29.700 -0.091 0.000 0.788 236 E HN 0.758 nan 8.360 nan 0.000 0.521 237 A N 0.198 122.883 122.820 -0.226 0.000 2.308 237 A HA 0.018 4.332 4.320 -0.011 0.000 0.217 237 A C 1.430 178.944 177.584 -0.117 0.000 1.216 237 A CA 0.061 51.997 52.037 -0.167 0.000 0.864 237 A CB 0.217 19.094 19.000 -0.205 0.000 0.902 237 A HN -0.008 nan 8.150 nan 0.000 0.499 238 Q N -1.006 118.730 119.800 -0.106 0.000 2.424 238 Q HA 0.128 4.461 4.340 -0.011 0.000 0.204 238 Q C 1.247 177.240 176.000 -0.012 0.000 0.933 238 Q CA 0.750 56.534 55.803 -0.032 0.000 0.929 238 Q CB -0.000 28.753 28.738 0.026 0.000 1.037 238 Q HN 0.940 nan 8.270 nan 0.000 0.511 239 G N 0.796 109.583 108.800 -0.021 0.000 2.143 239 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.248 239 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.248 239 G C 0.518 175.420 174.900 0.004 0.000 0.991 239 G CA 0.046 45.141 45.100 -0.009 0.000 0.689 239 G HN 0.553 nan 8.290 nan 0.000 0.522 240 G N -0.690 108.116 108.800 0.009 0.000 2.432 240 G HA2 0.433 4.387 3.960 -0.011 0.000 0.239 240 G HA3 0.433 4.387 3.960 -0.011 0.000 0.239 240 G C 0.055 174.966 174.900 0.019 0.000 1.291 240 G CA -0.048 45.064 45.100 0.021 0.000 0.863 240 G HN 0.318 nan 8.290 nan 0.000 0.560 241 Q N 1.285 121.099 119.800 0.023 0.000 2.394 241 Q HA 0.453 4.786 4.340 -0.011 0.000 0.259 241 Q C 0.917 176.931 176.000 0.024 0.000 1.021 241 Q CA 0.426 56.242 55.803 0.021 0.000 0.805 241 Q CB 1.245 29.996 28.738 0.021 0.000 1.226 241 Q HN 1.132 nan 8.270 nan 0.000 0.476 242 G N 1.844 110.652 108.800 0.014 0.000 2.582 242 G HA2 -0.306 3.647 3.960 -0.011 0.000 0.288 242 G HA3 -0.306 3.647 3.960 -0.011 0.000 0.288 242 G C -0.280 174.612 174.900 -0.013 0.000 1.247 242 G CA -0.237 44.865 45.100 0.003 0.000 0.972 242 G HN 0.470 nan 8.290 nan 0.000 0.557 243 V N 3.054 122.979 119.914 0.017 0.000 2.405 243 V HA 0.485 4.598 4.120 -0.011 0.000 0.264 243 V C 0.447 176.612 176.094 0.119 0.000 1.048 243 V CA 0.396 62.745 62.300 0.080 0.000 0.966 243 V CB 0.240 32.141 31.823 0.131 0.000 1.015 243 V HN 1.073 nan 8.190 nan 0.000 0.477 244 N N 2.762 121.561 118.700 0.166 0.000 2.761 244 N HA 0.354 5.087 4.740 -0.011 0.000 0.283 244 N C 0.301 175.909 175.510 0.163 0.000 1.377 244 N CA -1.013 52.116 53.050 0.131 0.000 0.791 244 N CB 0.761 39.302 38.487 0.089 0.000 1.540 244 N HN 0.164 nan 8.380 nan 0.000 0.539 245 D N -0.032 120.437 120.400 0.114 0.000 2.149 245 D HA -0.115 4.518 4.640 -0.011 0.000 0.198 245 D C 1.647 178.033 176.300 0.144 0.000 0.990 245 D CA 1.966 56.034 54.000 0.113 0.000 0.839 245 D CB -0.506 40.341 40.800 0.079 0.000 0.948 245 D HN 0.698 nan 8.370 nan 0.000 0.460 246 A N 0.233 123.121 122.820 0.113 0.000 1.972 246 A HA -0.239 4.074 4.320 -0.011 0.000 0.219 246 A C 2.019 179.774 177.584 0.284 0.000 1.169 246 A CA 1.851 53.940 52.037 0.087 0.000 0.635 246 A CB -0.770 18.118 19.000 -0.187 0.000 0.810 246 A HN 0.294 nan 8.150 nan 0.000 0.446 247 H N 0.673 119.882 119.070 0.232 0.000 2.357 247 H HA -0.097 4.453 4.556 -0.010 0.000 0.301 247 H C 2.289 177.945 175.328 0.546 0.000 1.082 247 H CA 2.427 58.719 56.048 0.407 0.000 1.342 247 H CB -0.307 29.622 29.762 0.279 0.000 1.389 247 H HN 0.517 nan 8.280 nan 0.000 0.511 248 T N -3.387 111.312 114.554 0.241 0.000 3.088 248 T HA 0.048 4.391 4.350 -0.011 0.000 0.259 248 T C 0.444 175.152 174.700 0.014 0.000 1.122 248 T CA 0.672 62.824 62.100 0.086 0.000 1.095 248 T CB -0.156 68.759 68.868 0.077 0.000 0.930 248 T HN 0.201 nan 8.240 nan 0.000 0.508 249 T N 1.947 116.546 114.554 0.075 0.000 2.963 249 T HA 0.464 4.807 4.350 -0.011 0.000 0.328 249 T C -1.741 172.785 174.700 -0.290 0.000 1.048 249 T CA -0.520 61.548 62.100 -0.054 0.000 1.033 249 T CB 0.386 69.243 68.868 -0.018 0.000 1.010 249 T HN 0.195 nan 8.240 nan 0.000 0.469 250 Y N 1.547 121.589 120.300 -0.430 0.000 2.335 250 Y HA 0.460 5.003 4.550 -0.011 0.000 0.338 250 Y C 0.485 175.956 175.900 -0.716 0.000 0.977 250 Y CA -1.758 55.947 58.100 -0.658 0.000 1.114 250 Y CB 0.646 38.865 38.460 -0.402 0.000 1.182 250 Y HN 0.701 nan 8.280 nan 0.000 0.463 251 F N 1.729 121.246 119.950 -0.722 0.000 3.079 251 F HA -0.273 4.250 4.527 -0.008 0.000 0.274 251 F C 1.476 176.557 175.800 -1.198 0.000 0.940 251 F CA 1.076 58.405 58.000 -1.119 0.000 0.932 251 F CB -1.613 37.020 39.000 -0.612 0.000 0.891 251 F HN 0.865 nan 8.300 nan 0.000 0.722 252 G N -0.796 107.461 108.800 -0.904 0.000 2.184 252 G HA2 -0.353 3.600 3.960 -0.011 0.000 0.264 252 G HA3 -0.353 3.600 3.960 -0.011 0.000 0.264 252 G C 0.182 175.033 174.900 -0.081 0.000 0.975 252 G CA 0.306 45.251 45.100 -0.259 0.000 0.642 252 G HN 0.470 nan 8.290 nan 0.000 0.536 253 M N 1.895 121.409 119.600 -0.144 0.000 2.088 253 M HA 0.386 4.859 4.480 -0.011 0.000 0.346 253 M C -0.055 176.232 176.300 -0.022 0.000 1.111 253 M CA -0.178 55.112 55.300 -0.016 0.000 1.017 253 M CB 1.569 34.010 32.600 -0.265 0.000 1.568 253 M HN 0.047 nan 8.290 nan 0.000 0.445 254 T N 1.628 116.251 114.554 0.115 0.000 2.845 254 T HA 0.226 4.569 4.350 -0.011 0.000 0.288 254 T C 0.313 175.050 174.700 0.063 0.000 0.980 254 T CA -0.518 61.604 62.100 0.037 0.000 1.071 254 T CB 0.869 69.760 68.868 0.038 0.000 0.941 254 T HN 0.622 nan 8.240 nan 0.000 0.487 255 S N 2.274 117.887 115.700 -0.144 0.000 2.673 255 S HA 0.292 4.755 4.470 -0.011 0.000 0.308 255 S C 1.644 176.196 174.600 -0.081 0.000 1.246 255 S CA 0.588 58.623 58.200 -0.275 0.000 1.077 255 S CB -0.243 62.452 63.200 -0.841 0.000 0.814 255 S HN 1.199 nan 8.310 nan 0.000 0.503 256 G N 2.344 111.269 108.800 0.208 0.000 2.175 256 G HA2 -0.319 3.634 3.960 -0.011 0.000 0.265 256 G HA3 -0.319 3.634 3.960 -0.011 0.000 0.265 256 G C 0.905 175.824 174.900 0.031 0.000 0.979 256 G CA 0.453 45.670 45.100 0.195 0.000 0.663 256 G HN 1.053 nan 8.290 nan 0.000 0.533 257 A N -0.847 121.970 122.820 -0.004 0.000 1.930 257 A HA 0.252 4.566 4.320 -0.011 0.000 0.217 257 A C 2.303 179.575 177.584 -0.521 0.000 1.175 257 A CA 2.011 53.929 52.037 -0.199 0.000 0.627 257 A CB -0.573 18.384 19.000 -0.072 0.000 0.815 257 A HN 1.776 nan 8.150 nan 0.000 0.443 258 c N -0.985 116.888 118.600 -1.211 0.000 4.397 258 c HA -0.139 4.424 4.570 -0.011 0.000 0.291 258 c C 1.570 175.022 174.090 -1.062 0.000 1.408 258 c CA 1.134 56.654 56.329 -1.348 0.000 1.971 258 c CB -3.175 38.984 42.510 -0.584 0.000 1.258 258 c HN 0.881 nan 8.230 nan 0.000 0.795 259 T N -3.624 110.374 114.554 -0.927 0.000 3.145 259 T HA 0.341 4.685 4.350 -0.011 0.000 0.255 259 T C 0.206 174.777 174.700 -0.215 0.000 1.039 259 T CA 0.294 62.150 62.100 -0.407 0.000 0.928 259 T CB 0.052 68.799 68.868 -0.201 0.000 1.029 259 T HN 0.834 nan 8.240 nan 0.000 0.554 260 W N 0.000 121.273 121.300 -0.045 0.000 2.388 260 W HA 0.000 4.651 4.660 -0.015 0.000 0.303 260 W CA 0.000 57.315 57.345 -0.050 0.000 1.226 260 W CB 0.000 29.418 29.460 -0.071 0.000 1.126 260 W HN 0.000 nan 8.180 nan 0.000 0.535