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 3h0p_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQFAFVFPGQ GSQSVGXLAE XAANYPIVEE TFAEASAALG YDLWALTQQG DATA SEQUENCE PAEELNKTWQ TQPALLTASV ALWRVWQQQG GKXPALXAGH SLGEYSALVC DATA SEQUENCE AGVINFADAV RLVEXRGKFX QEAVPEGTGG XSAIIGLDDA SIAKACEESA DATA SEQUENCE EGQVVSPVNF NSPGQVVIAG HKEAVERAGA ACKAAGAKRA LPLPVSVPSH DATA SEQUENCE CALXKPAADK LAVELAKITF SAPTVPVVNN VDVKCETDAA AIRDALVRQL DATA SEQUENCE YNPVQWTKSV EFIAAQGVEH LYEVGPGKVL TGLTKRIVDT LTASALNEPA DATA SEQUENCE ALSAALTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.594 174.700 -0.177 0.000 1.109 2 T CA 0.000 61.975 62.100 -0.208 0.000 1.349 2 T CB 0.000 68.556 68.868 -0.519 0.000 0.612 3 Q N 0.309 120.070 119.800 -0.065 0.000 2.188 3 Q HA 0.355 4.695 4.340 -0.001 0.000 0.212 3 Q C -0.384 175.705 176.000 0.148 0.000 0.846 3 Q CA -0.076 55.750 55.803 0.039 0.000 0.989 3 Q CB -0.143 28.655 28.738 0.100 0.000 1.114 3 Q HN 0.695 nan 8.270 nan 0.000 0.488 4 F N -1.741 118.277 119.950 0.113 0.000 2.603 4 F HA 0.905 5.432 4.527 0.000 0.000 0.317 4 F C -0.776 175.103 175.800 0.130 0.000 1.066 4 F CA -1.705 56.386 58.000 0.153 0.000 0.941 4 F CB 1.062 40.240 39.000 0.296 0.000 1.291 4 F HN -0.177 nan 8.300 nan 0.000 0.472 5 A N 1.695 124.752 122.820 0.395 0.000 2.384 5 A HA 0.832 5.152 4.320 -0.001 0.000 0.312 5 A C -2.002 175.941 177.584 0.599 0.000 1.113 5 A CA -0.592 51.633 52.037 0.314 0.000 0.779 5 A CB 1.119 20.225 19.000 0.178 0.000 1.307 5 A HN 0.630 nan 8.150 nan 0.000 0.436 6 F N 0.992 121.063 119.950 0.201 0.000 2.427 6 F HA 0.524 5.052 4.527 0.001 0.000 0.346 6 F C 0.278 176.076 175.800 -0.002 0.000 1.120 6 F CA -1.222 56.803 58.000 0.041 0.000 1.033 6 F CB 1.906 40.910 39.000 0.007 0.000 1.126 6 F HN 0.466 nan 8.300 nan 0.000 0.462 7 V N 1.462 121.381 119.914 0.008 0.000 2.555 7 V HA 0.665 4.784 4.120 -0.001 0.000 0.302 7 V C -1.098 174.899 176.094 -0.162 0.000 1.038 7 V CA -0.997 61.394 62.300 0.152 0.000 0.887 7 V CB 1.681 33.730 31.823 0.378 0.000 0.991 7 V HN 0.459 nan 8.190 nan 0.000 0.434 8 F N 5.471 125.501 119.950 0.135 0.000 2.467 8 F HA 0.720 5.246 4.527 -0.001 0.000 0.336 8 F C -2.126 173.655 175.800 -0.032 0.000 1.123 8 F CA -2.244 55.779 58.000 0.039 0.000 0.964 8 F CB 2.467 41.496 39.000 0.047 0.000 1.136 8 F HN 0.402 nan 8.300 nan 0.000 0.447 9 P HA 0.389 nan 4.420 nan 0.000 0.278 9 P C -0.349 176.955 177.300 0.007 0.000 1.258 9 P CA -0.159 62.902 63.100 -0.064 0.000 0.811 9 P CB 1.842 33.485 31.700 -0.095 0.000 1.063 10 G N -0.213 108.558 108.800 -0.048 0.000 3.217 10 G HA2 0.335 4.294 3.960 -0.001 0.000 0.213 10 G HA3 0.335 4.294 3.960 -0.001 0.000 0.213 10 G C -0.602 174.290 174.900 -0.012 0.000 1.294 10 G CA -0.491 44.628 45.100 0.032 0.000 0.987 10 G HN 0.491 nan 8.290 nan 0.000 0.584 11 Q N -0.507 119.305 119.800 0.020 0.000 2.304 11 Q HA 0.365 4.704 4.340 -0.001 0.000 0.315 11 Q C 1.207 177.180 176.000 -0.045 0.000 1.075 11 Q CA 2.365 58.164 55.803 -0.006 0.000 0.988 11 Q CB 0.336 29.083 28.738 0.015 0.000 1.146 11 Q HN 1.674 nan 8.270 nan 0.000 0.383 12 G N 1.802 110.572 108.800 -0.049 0.000 2.284 12 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 12 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 12 G C 0.899 175.761 174.900 -0.064 0.000 1.009 12 G CA 0.261 45.324 45.100 -0.062 0.000 0.625 12 G HN 0.580 nan 8.290 nan 0.000 0.501 13 S N 1.679 117.342 115.700 -0.062 0.000 2.558 13 S HA 0.150 4.619 4.470 -0.001 0.000 0.217 13 S C 1.242 175.826 174.600 -0.027 0.000 0.975 13 S CA 0.841 59.010 58.200 -0.052 0.000 0.912 13 S CB 0.074 63.239 63.200 -0.059 0.000 0.776 13 S HN 0.893 nan 8.310 nan 0.000 0.526 14 Q N 2.328 122.113 119.800 -0.024 0.000 2.417 14 Q HA 0.404 4.743 4.340 -0.001 0.000 0.241 14 Q C -0.385 175.596 176.000 -0.032 0.000 1.008 14 Q CA 0.000 55.794 55.803 -0.016 0.000 0.901 14 Q CB 0.686 29.413 28.738 -0.019 0.000 1.259 14 Q HN 0.223 nan 8.270 nan 0.000 0.489 15 S N -0.697 114.981 115.700 -0.037 0.000 2.543 15 S HA 0.349 4.819 4.470 -0.001 0.000 0.274 15 S C -0.770 173.785 174.600 -0.075 0.000 1.149 15 S CA -0.959 57.210 58.200 -0.052 0.000 0.866 15 S CB 0.849 64.023 63.200 -0.043 0.000 1.111 15 S HN 0.439 nan 8.310 nan 0.000 0.457 16 V N 2.734 122.596 119.914 -0.087 0.000 2.529 16 V HA 0.598 4.717 4.120 -0.001 0.000 0.292 16 V C 1.343 177.360 176.094 -0.128 0.000 1.028 16 V CA 1.709 63.938 62.300 -0.119 0.000 1.074 16 V CB -0.223 31.538 31.823 -0.105 0.000 0.958 16 V HN 1.863 nan 8.190 nan 0.000 0.481 20 A N -0.622 122.299 122.820 0.168 0.000 1.883 20 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 20 A C 1.312 178.999 177.584 0.171 0.000 1.186 20 A CA 1.399 53.555 52.037 0.197 0.000 0.624 20 A CB -0.195 18.838 19.000 0.054 0.000 0.822 20 A HN 0.338 nan 8.150 nan 0.000 0.444 24 A N 0.582 123.403 122.820 0.002 0.000 2.015 24 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 24 A C 1.741 179.259 177.584 -0.110 0.000 1.163 24 A CA 2.113 54.128 52.037 -0.036 0.000 0.646 24 A CB -0.514 18.479 19.000 -0.012 0.000 0.806 24 A HN 0.501 nan 8.150 nan 0.000 0.448 25 N N -1.300 117.297 118.700 -0.171 0.000 2.290 25 N HA 0.002 4.742 4.740 -0.001 0.000 0.179 25 N C -0.863 174.246 175.510 -0.667 0.000 1.016 25 N CA 0.776 53.555 53.050 -0.452 0.000 0.871 25 N CB 0.042 38.206 38.487 -0.539 0.000 0.987 25 N HN 0.411 nan 8.380 nan 0.000 0.431 26 Y N -0.734 119.547 120.300 -0.031 0.000 2.331 26 Y HA 0.396 4.946 4.550 -0.000 0.000 0.326 26 Y C -1.743 174.117 175.900 -0.067 0.000 1.020 26 Y CA -2.004 56.072 58.100 -0.041 0.000 1.136 26 Y CB 2.163 40.606 38.460 -0.028 0.000 1.157 26 Y HN -0.067 nan 8.280 nan 0.000 0.444 27 P HA -0.115 nan 4.420 nan 0.000 0.225 27 P C 1.621 178.910 177.300 -0.018 0.000 1.148 27 P CA 1.162 64.252 63.100 -0.016 0.000 0.779 27 P CB 0.526 32.217 31.700 -0.015 0.000 0.780 28 I N -0.965 119.623 120.570 0.031 0.000 2.614 28 I HA -0.175 3.994 4.170 -0.001 0.000 0.258 28 I C 1.709 177.832 176.117 0.011 0.000 1.189 28 I CA 0.828 62.134 61.300 0.010 0.000 1.462 28 I CB 0.056 38.053 38.000 -0.005 0.000 1.092 28 I HN -0.210 nan 8.210 nan 0.000 0.442 29 V N 0.839 120.760 119.914 0.011 0.000 2.237 29 V HA -0.300 3.820 4.120 -0.001 0.000 0.245 29 V C 2.234 178.310 176.094 -0.030 0.000 1.046 29 V CA 2.188 64.504 62.300 0.027 0.000 1.007 29 V CB -0.725 31.084 31.823 -0.023 0.000 0.638 29 V HN 0.434 nan 8.190 nan 0.000 0.445 30 E N -0.482 119.536 120.200 -0.304 0.000 2.204 30 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 30 E C 2.257 178.805 176.600 -0.087 0.000 0.989 30 E CA 0.895 57.047 56.400 -0.413 0.000 0.824 30 E CB -0.044 29.282 29.700 -0.624 0.000 0.756 30 E HN 0.665 nan 8.360 nan 0.000 0.477 31 E N -0.063 120.117 120.200 -0.033 0.000 2.072 31 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 31 E C 2.039 178.693 176.600 0.090 0.000 0.985 31 E CA 1.271 57.686 56.400 0.025 0.000 0.801 31 E CB 0.014 29.721 29.700 0.012 0.000 0.750 31 E HN 0.173 nan 8.360 nan 0.000 0.452 32 T N 0.891 115.506 114.554 0.101 0.000 2.684 32 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 32 T C 1.556 176.386 174.700 0.218 0.000 1.036 32 T CA 1.116 63.287 62.100 0.118 0.000 1.148 32 T CB -0.390 68.480 68.868 0.003 0.000 0.863 32 T HN 0.107 nan 8.240 nan 0.000 0.436 33 F N 1.427 121.448 119.950 0.118 0.000 2.216 33 F HA 0.027 4.553 4.527 -0.001 0.000 0.300 33 F C 2.606 178.472 175.800 0.110 0.000 1.085 33 F CA 0.691 58.790 58.000 0.164 0.000 1.326 33 F CB -0.434 38.694 39.000 0.213 0.000 1.027 33 F HN 0.129 nan 8.300 nan 0.000 0.497 34 A N -0.370 122.590 122.820 0.235 0.000 1.933 34 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 34 A C 2.112 179.755 177.584 0.097 0.000 1.175 34 A CA 1.826 53.945 52.037 0.136 0.000 0.628 34 A CB -0.765 18.285 19.000 0.084 0.000 0.814 34 A HN 0.435 nan 8.150 nan 0.000 0.444 35 E N -0.202 120.073 120.200 0.125 0.000 2.077 35 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 35 E C 2.149 178.738 176.600 -0.018 0.000 0.989 35 E CA 1.028 57.486 56.400 0.098 0.000 0.800 35 E CB -0.240 29.600 29.700 0.234 0.000 0.746 35 E HN 0.549 nan 8.360 nan 0.000 0.452 36 A N 0.354 123.157 122.820 -0.029 0.000 1.873 36 A HA -0.151 4.169 4.320 -0.001 0.000 0.215 36 A C 2.368 179.848 177.584 -0.173 0.000 1.186 36 A CA 1.716 53.624 52.037 -0.215 0.000 0.616 36 A CB -0.635 18.250 19.000 -0.190 0.000 0.823 36 A HN 0.264 nan 8.150 nan 0.000 0.442 37 S N -0.025 115.629 115.700 -0.078 0.000 2.387 37 S HA -0.138 4.332 4.470 -0.001 0.000 0.230 37 S C 2.237 176.774 174.600 -0.104 0.000 1.035 37 S CA 1.331 59.461 58.200 -0.116 0.000 1.014 37 S CB -0.471 62.739 63.200 0.016 0.000 0.836 37 S HN 0.811 nan 8.310 nan 0.000 0.466 38 A N 1.061 123.849 122.820 -0.054 0.000 1.969 38 A HA 0.186 4.505 4.320 -0.001 0.000 0.218 38 A C 2.261 179.805 177.584 -0.068 0.000 1.169 38 A CA 1.573 53.587 52.037 -0.039 0.000 0.635 38 A CB -0.764 18.228 19.000 -0.014 0.000 0.810 38 A HN 0.522 nan 8.150 nan 0.000 0.445 39 A N -0.788 121.964 122.820 -0.114 0.000 1.975 39 A HA 0.233 4.553 4.320 -0.001 0.000 0.215 39 A C 2.036 179.546 177.584 -0.125 0.000 1.170 39 A CA 1.020 52.983 52.037 -0.124 0.000 0.656 39 A CB -0.320 18.570 19.000 -0.183 0.000 0.821 39 A HN 0.433 nan 8.150 nan 0.000 0.449 40 L N -1.786 119.326 121.223 -0.185 0.000 2.249 40 L HA 0.196 4.536 4.340 -0.001 0.000 0.207 40 L C 1.794 178.608 176.870 -0.093 0.000 1.090 40 L CA 0.805 55.519 54.840 -0.210 0.000 0.802 40 L CB -0.109 41.627 42.059 -0.538 0.000 0.947 40 L HN 0.554 nan 8.230 nan 0.000 0.453 41 G N -0.506 108.245 108.800 -0.081 0.000 2.141 41 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.231 41 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.231 41 G C -0.089 174.904 174.900 0.155 0.000 0.984 41 G CA 0.180 45.307 45.100 0.045 0.000 0.660 41 G HN 0.432 nan 8.290 nan 0.000 0.525 42 Y N -2.106 118.224 120.300 0.050 0.000 2.638 42 Y HA 0.711 5.260 4.550 -0.000 0.000 0.335 42 Y C -0.904 175.047 175.900 0.084 0.000 1.155 42 Y CA -1.882 56.254 58.100 0.060 0.000 1.046 42 Y CB 0.779 39.273 38.460 0.057 0.000 1.303 42 Y HN -0.019 nan 8.280 nan 0.000 0.460 43 D N 2.429 123.002 120.400 0.288 0.000 2.383 43 D HA 0.053 4.692 4.640 -0.001 0.000 0.245 43 D C 0.581 177.060 176.300 0.299 0.000 1.263 43 D CA 0.136 54.270 54.000 0.223 0.000 0.936 43 D CB 1.088 42.008 40.800 0.200 0.000 1.053 43 D HN 0.745 nan 8.370 nan 0.000 0.507 44 L N 6.245 127.600 121.223 0.220 0.000 2.083 44 L HA -0.030 4.310 4.340 -0.001 0.000 0.209 44 L C 1.893 179.005 176.870 0.402 0.000 1.083 44 L CA 1.476 56.511 54.840 0.326 0.000 0.752 44 L CB -0.599 41.616 42.059 0.260 0.000 0.899 44 L HN 0.593 nan 8.230 nan 0.000 0.433 45 W N 0.299 121.712 121.300 0.189 0.000 2.355 45 W HA -0.255 4.405 4.660 -0.001 0.000 0.309 45 W C 2.183 178.655 176.519 -0.080 0.000 1.206 45 W CA 1.927 59.182 57.345 -0.151 0.000 1.284 45 W CB -0.234 29.090 29.460 -0.227 0.000 1.145 45 W HN 0.339 nan 8.180 nan 0.000 0.502 46 A N 1.077 123.921 122.820 0.040 0.000 1.908 46 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 46 A C 1.952 179.466 177.584 -0.118 0.000 1.181 46 A CA 1.948 53.947 52.037 -0.064 0.000 0.627 46 A CB -1.243 17.796 19.000 0.065 0.000 0.818 46 A HN 0.392 nan 8.150 nan 0.000 0.445 47 L N 0.610 121.826 121.223 -0.011 0.000 2.017 47 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 47 L C 2.668 179.468 176.870 -0.118 0.000 1.073 47 L CA 3.160 57.987 54.840 -0.022 0.000 0.745 47 L CB -1.207 40.908 42.059 0.093 0.000 0.894 47 L HN 0.559 nan 8.230 nan 0.000 0.432 48 T N -3.941 110.505 114.554 -0.181 0.000 2.915 48 T HA -0.140 4.210 4.350 -0.001 0.000 0.269 48 T C 1.744 176.198 174.700 -0.409 0.000 1.071 48 T CA 1.140 63.080 62.100 -0.267 0.000 1.132 48 T CB -0.323 68.364 68.868 -0.301 0.000 0.878 48 T HN 0.431 nan 8.240 nan 0.000 0.479 49 Q N 0.189 119.653 119.800 -0.561 0.000 2.250 49 Q HA 0.174 4.514 4.340 -0.001 0.000 0.200 49 Q C 2.201 178.035 176.000 -0.277 0.000 0.941 49 Q CA 0.849 56.346 55.803 -0.510 0.000 0.872 49 Q CB 0.020 28.343 28.738 -0.691 0.000 0.965 49 Q HN 0.578 nan 8.270 nan 0.000 0.480 50 Q N -0.657 119.014 119.800 -0.215 0.000 2.378 50 Q HA 0.229 4.569 4.340 -0.001 0.000 0.229 50 Q C 0.999 176.934 176.000 -0.109 0.000 0.882 50 Q CA 0.762 56.486 55.803 -0.132 0.000 0.936 50 Q CB 0.952 29.633 28.738 -0.096 0.000 1.092 50 Q HN 0.292 nan 8.270 nan 0.000 0.535 51 G N 2.416 111.146 108.800 -0.118 0.000 2.527 51 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.268 51 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.268 51 G C -2.232 172.618 174.900 -0.084 0.000 1.175 51 G CA -0.073 44.967 45.100 -0.100 0.000 0.962 51 G HN 0.264 nan 8.290 nan 0.000 0.560 52 P HA 0.482 nan 4.420 nan 0.000 0.273 52 P C 1.080 178.330 177.300 -0.083 0.000 1.250 52 P CA 0.851 63.907 63.100 -0.072 0.000 0.793 52 P CB 0.437 32.102 31.700 -0.059 0.000 1.011 53 A N 0.905 123.679 122.820 -0.076 0.000 1.948 53 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 53 A C 1.954 179.485 177.584 -0.089 0.000 1.177 53 A CA 1.994 53.983 52.037 -0.080 0.000 0.636 53 A CB -1.285 17.675 19.000 -0.066 0.000 0.815 53 A HN 0.564 nan 8.150 nan 0.000 0.449 54 E N 0.159 120.311 120.200 -0.080 0.000 2.118 54 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 54 E C 2.001 178.528 176.600 -0.123 0.000 0.992 54 E CA 1.423 57.772 56.400 -0.085 0.000 0.804 54 E CB -0.134 29.530 29.700 -0.060 0.000 0.741 54 E HN 0.631 nan 8.360 nan 0.000 0.458 55 E N -0.115 120.008 120.200 -0.129 0.000 2.051 55 E HA -0.069 4.281 4.350 -0.001 0.000 0.189 55 E C 2.088 178.550 176.600 -0.229 0.000 0.979 55 E CA 0.333 56.626 56.400 -0.178 0.000 0.803 55 E CB -0.329 29.285 29.700 -0.143 0.000 0.761 55 E HN 0.177 nan 8.360 nan 0.000 0.451 56 L N 2.209 123.332 121.223 -0.167 0.000 2.127 56 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 56 L C 1.342 178.105 176.870 -0.179 0.000 1.089 56 L CA 1.555 56.305 54.840 -0.150 0.000 0.757 56 L CB -0.530 41.466 42.059 -0.105 0.000 0.899 56 L HN -0.018 nan 8.230 nan 0.000 0.434 57 N N -0.118 118.475 118.700 -0.179 0.000 2.494 57 N HA -0.050 4.690 4.740 -0.001 0.000 0.182 57 N C 0.181 175.539 175.510 -0.254 0.000 1.076 57 N CA 0.428 53.375 53.050 -0.171 0.000 0.908 57 N CB -0.192 38.223 38.487 -0.121 0.000 0.967 57 N HN 0.399 nan 8.380 nan 0.000 0.449 58 K N 0.645 120.791 120.400 -0.423 0.000 2.402 58 K HA 0.007 4.326 4.320 -0.001 0.000 0.285 58 K C 1.266 177.427 176.600 -0.731 0.000 1.054 58 K CA 0.071 55.894 56.287 -0.772 0.000 1.001 58 K CB 0.772 32.446 32.500 -1.377 0.000 0.946 58 K HN -0.104 nan 8.250 nan 0.000 0.473 59 T N 2.989 117.311 114.554 -0.385 0.000 2.778 59 T HA -0.165 4.185 4.350 -0.001 0.000 0.269 59 T C 1.242 175.898 174.700 -0.073 0.000 1.050 59 T CA 1.798 63.820 62.100 -0.130 0.000 1.137 59 T CB -0.097 68.791 68.868 0.032 0.000 0.860 59 T HN 0.781 nan 8.240 nan 0.000 0.468 60 W N 0.421 121.696 121.300 -0.040 0.000 2.937 60 W HA 0.226 4.885 4.660 -0.001 0.000 0.245 60 W C 1.724 178.241 176.519 -0.004 0.000 1.306 60 W CA 0.013 57.328 57.345 -0.050 0.000 1.470 60 W CB -0.175 29.245 29.460 -0.068 0.000 1.132 60 W HN 0.274 nan 8.180 nan 0.000 0.675 61 Q N 0.058 119.623 119.800 -0.392 0.000 2.423 61 Q HA 0.010 4.350 4.340 -0.001 0.000 0.231 61 Q C 1.948 177.888 176.000 -0.099 0.000 0.894 61 Q CA 1.252 56.939 55.803 -0.193 0.000 0.938 61 Q CB -0.027 28.498 28.738 -0.354 0.000 1.079 61 Q HN 0.187 nan 8.270 nan 0.000 0.552 62 T N 1.715 116.173 114.554 -0.160 0.000 2.746 62 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 62 T C 1.767 176.451 174.700 -0.027 0.000 1.039 62 T CA 1.261 63.311 62.100 -0.082 0.000 1.142 62 T CB -0.096 68.713 68.868 -0.097 0.000 0.866 62 T HN 0.247 nan 8.240 nan 0.000 0.444 63 Q N 0.376 120.157 119.800 -0.032 0.000 2.020 63 Q HA -0.061 4.278 4.340 -0.001 0.000 0.202 63 Q C -0.458 175.533 176.000 -0.015 0.000 0.982 63 Q CA 1.367 57.157 55.803 -0.023 0.000 0.838 63 Q CB -1.025 27.684 28.738 -0.050 0.000 0.899 63 Q HN 0.438 nan 8.270 nan 0.000 0.423 64 P HA -0.130 nan 4.420 nan 0.000 0.217 64 P C 0.857 178.162 177.300 0.010 0.000 1.150 64 P CA 1.750 64.838 63.100 -0.020 0.000 0.832 64 P CB -0.086 31.602 31.700 -0.021 0.000 0.787 65 A N 0.031 122.890 122.820 0.064 0.000 1.908 65 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 65 A C 2.374 180.036 177.584 0.129 0.000 1.181 65 A CA 1.465 53.591 52.037 0.147 0.000 0.627 65 A CB -1.598 17.493 19.000 0.151 0.000 0.818 65 A HN 0.121 nan 8.150 nan 0.000 0.445 66 L N -1.314 119.959 121.223 0.084 0.000 2.072 66 L HA -0.107 4.232 4.340 -0.001 0.000 0.205 66 L C 2.579 179.505 176.870 0.093 0.000 1.079 66 L CA 1.101 55.996 54.840 0.091 0.000 0.752 66 L CB -0.483 41.615 42.059 0.066 0.000 0.906 66 L HN 0.490 nan 8.230 nan 0.000 0.436 67 L N -0.411 120.854 121.223 0.069 0.000 1.989 67 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 67 L C 2.476 179.400 176.870 0.090 0.000 1.071 67 L CA 2.111 57.003 54.840 0.087 0.000 0.749 67 L CB -0.625 41.480 42.059 0.077 0.000 0.890 67 L HN 0.138 nan 8.230 nan 0.000 0.431 68 T N -0.019 114.546 114.554 0.018 0.000 2.684 68 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 68 T C 1.915 176.465 174.700 -0.251 0.000 1.036 68 T CA 1.407 63.419 62.100 -0.148 0.000 1.148 68 T CB -0.640 67.906 68.868 -0.537 0.000 0.863 68 T HN 0.556 nan 8.240 nan 0.000 0.436 69 A N 1.324 124.107 122.820 -0.062 0.000 1.908 69 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 69 A C 2.624 180.319 177.584 0.186 0.000 1.181 69 A CA 2.104 54.289 52.037 0.247 0.000 0.627 69 A CB -0.884 18.336 19.000 0.366 0.000 0.818 69 A HN 0.451 nan 8.150 nan 0.000 0.445 70 S N -0.667 115.130 115.700 0.161 0.000 2.368 70 S HA -0.093 4.377 4.470 -0.001 0.000 0.224 70 S C 1.880 176.620 174.600 0.232 0.000 1.029 70 S CA 1.276 59.611 58.200 0.225 0.000 0.988 70 S CB -0.382 63.035 63.200 0.363 0.000 0.838 70 S HN 0.336 nan 8.310 nan 0.000 0.462 71 V N 2.118 122.095 119.914 0.105 0.000 2.407 71 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 71 V C 2.621 178.747 176.094 0.054 0.000 1.055 71 V CA 1.624 63.933 62.300 0.014 0.000 1.049 71 V CB -1.193 30.420 31.823 -0.350 0.000 0.662 71 V HN 0.525 nan 8.190 nan 0.000 0.455 72 A N -0.034 122.797 122.820 0.018 0.000 1.883 72 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 72 A C 2.200 179.849 177.584 0.108 0.000 1.186 72 A CA 1.925 54.004 52.037 0.070 0.000 0.624 72 A CB -0.578 18.538 19.000 0.195 0.000 0.822 72 A HN 0.506 nan 8.150 nan 0.000 0.444 73 L N -1.562 119.748 121.223 0.146 0.000 2.083 73 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 73 L C 2.616 179.586 176.870 0.166 0.000 1.083 73 L CA 1.422 56.328 54.840 0.111 0.000 0.752 73 L CB -0.545 41.554 42.059 0.066 0.000 0.899 73 L HN 0.815 nan 8.230 nan 0.000 0.433 74 W N 1.798 123.137 121.300 0.065 0.000 2.355 74 W HA -0.207 4.451 4.660 -0.002 0.000 0.309 74 W C 2.403 179.013 176.519 0.151 0.000 1.206 74 W CA 1.348 58.789 57.345 0.161 0.000 1.284 74 W CB -0.160 29.416 29.460 0.193 0.000 1.145 74 W HN 0.093 nan 8.180 nan 0.000 0.502 75 R N 0.070 120.573 120.500 0.006 0.000 2.092 75 R HA -0.141 4.199 4.340 -0.001 0.000 0.231 75 R C 2.126 178.315 176.300 -0.184 0.000 1.119 75 R CA 1.688 57.697 56.100 -0.150 0.000 0.970 75 R CB -0.814 29.447 30.300 -0.065 0.000 0.864 75 R HN 0.115 nan 8.270 nan 0.000 0.440 76 V N 0.594 120.417 119.914 -0.151 0.000 2.295 76 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 76 V C 2.064 177.988 176.094 -0.284 0.000 1.049 76 V CA 1.588 63.691 62.300 -0.328 0.000 1.024 76 V CB -0.647 30.929 31.823 -0.411 0.000 0.648 76 V HN 0.551 nan 8.190 nan 0.000 0.447 77 W N 0.839 121.947 121.300 -0.320 0.000 2.335 77 W HA -0.257 4.402 4.660 -0.002 0.000 0.311 77 W C 2.373 178.706 176.519 -0.311 0.000 1.213 77 W CA 2.205 59.390 57.345 -0.266 0.000 1.274 77 W CB -0.250 29.136 29.460 -0.124 0.000 1.148 77 W HN 0.337 nan 8.180 nan 0.000 0.498 78 Q N -0.068 119.541 119.800 -0.319 0.000 2.084 78 Q HA -0.307 4.033 4.340 -0.001 0.000 0.202 78 Q C 2.325 178.131 176.000 -0.324 0.000 0.978 78 Q CA 1.924 57.486 55.803 -0.402 0.000 0.844 78 Q CB -0.620 27.840 28.738 -0.464 0.000 0.898 78 Q HN 0.455 nan 8.270 nan 0.000 0.426 79 Q N 0.247 119.876 119.800 -0.286 0.000 2.135 79 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 79 Q C 1.474 177.339 176.000 -0.226 0.000 0.981 79 Q CA 1.055 56.724 55.803 -0.223 0.000 0.856 79 Q CB 0.281 28.896 28.738 -0.206 0.000 0.902 79 Q HN 0.265 nan 8.270 nan 0.000 0.425 80 Q N -1.301 118.316 119.800 -0.306 0.000 2.403 80 Q HA 0.113 4.453 4.340 -0.001 0.000 0.203 80 Q C 0.877 176.675 176.000 -0.337 0.000 0.932 80 Q CA 0.850 56.482 55.803 -0.285 0.000 0.945 80 Q CB 1.043 29.597 28.738 -0.308 0.000 1.045 80 Q HN 0.596 nan 8.270 nan 0.000 0.511 81 G N 0.060 108.640 108.800 -0.368 0.000 2.157 81 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.239 81 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.239 81 G C 0.522 175.133 174.900 -0.481 0.000 0.982 81 G CA -0.193 44.707 45.100 -0.334 0.000 0.650 81 G HN 0.560 nan 8.290 nan 0.000 0.527 82 G N 0.421 108.685 108.800 -0.894 0.000 2.321 82 G HA2 0.405 4.365 3.960 -0.001 0.000 0.237 82 G HA3 0.405 4.365 3.960 -0.001 0.000 0.237 82 G C 0.503 175.147 174.900 -0.428 0.000 1.282 82 G CA 0.591 44.836 45.100 -1.425 0.000 0.886 82 G HN 0.593 nan 8.290 nan 0.000 0.528 86 A N 0.070 122.703 122.820 -0.313 0.000 2.014 86 A HA 0.299 4.618 4.320 -0.001 0.000 0.218 86 A C 0.754 178.298 177.584 -0.067 0.000 1.163 86 A CA 1.839 53.778 52.037 -0.163 0.000 0.652 86 A CB -0.250 18.661 19.000 -0.149 0.000 0.808 86 A HN 0.565 nan 8.150 nan 0.000 0.449 90 G N 0.151 109.232 108.800 0.467 0.000 2.659 90 G HA2 0.580 4.540 3.960 -0.001 0.000 0.296 90 G HA3 0.580 4.540 3.960 -0.001 0.000 0.296 90 G C -1.405 173.659 174.900 0.274 0.000 1.369 90 G CA -0.414 44.915 45.100 0.381 0.000 0.937 90 G HN 0.908 nan 8.290 nan 0.000 0.485 91 H N 1.518 120.542 119.070 -0.077 0.000 2.685 91 H HA 0.454 5.010 4.556 -0.001 0.000 0.286 91 H C 1.065 176.375 175.328 -0.032 0.000 1.102 91 H CA 0.839 56.757 56.048 -0.215 0.000 1.254 91 H CB 1.005 30.397 29.762 -0.617 0.000 1.397 91 H HN 0.750 nan 8.280 nan 0.000 0.473 92 S N 3.662 119.374 115.700 0.020 0.000 4.157 92 S HA -0.299 4.171 4.470 -0.001 0.000 0.542 92 S C 1.802 176.571 174.600 0.282 0.000 1.864 92 S CA 1.412 59.722 58.200 0.184 0.000 4.245 92 S CB -1.218 62.197 63.200 0.357 0.000 0.266 92 S HN 0.640 nan 8.310 nan 0.000 0.457 93 L N 2.637 124.028 121.223 0.281 0.000 2.081 93 L HA -0.021 4.319 4.340 -0.001 0.000 0.212 93 L C 2.465 179.504 176.870 0.282 0.000 1.080 93 L CA 3.119 58.127 54.840 0.280 0.000 0.754 93 L CB -2.094 40.049 42.059 0.140 0.000 0.893 93 L HN 0.811 nan 8.230 nan 0.000 0.433 94 G N -0.444 108.476 108.800 0.200 0.000 2.462 94 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.220 94 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.220 94 G C 1.396 176.341 174.900 0.075 0.000 1.121 94 G CA 0.651 45.855 45.100 0.175 0.000 0.758 94 G HN 0.574 nan 8.290 nan 0.000 0.559 95 E N -0.430 119.809 120.200 0.066 0.000 2.153 95 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 95 E C 2.069 178.534 176.600 -0.225 0.000 0.988 95 E CA 0.853 57.196 56.400 -0.095 0.000 0.811 95 E CB -0.214 29.398 29.700 -0.146 0.000 0.746 95 E HN 0.678 nan 8.360 nan 0.000 0.466 96 Y N 0.962 121.211 120.300 -0.085 0.000 2.200 96 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 96 Y C 2.787 178.561 175.900 -0.211 0.000 1.137 96 Y CA 1.109 59.144 58.100 -0.109 0.000 1.163 96 Y CB -0.180 38.258 38.460 -0.038 0.000 0.988 96 Y HN -0.055 nan 8.280 nan 0.000 0.518 97 S N 0.096 115.727 115.700 -0.114 0.000 2.359 97 S HA -0.272 4.198 4.470 -0.001 0.000 0.224 97 S C 2.370 176.481 174.600 -0.815 0.000 1.035 97 S CA 1.144 59.132 58.200 -0.352 0.000 1.018 97 S CB -0.797 62.248 63.200 -0.258 0.000 0.876 97 S HN 0.532 nan 8.310 nan 0.000 0.448 98 A N 1.521 123.692 122.820 -1.083 0.000 1.908 98 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 98 A C 2.141 179.383 177.584 -0.570 0.000 1.181 98 A CA 1.289 52.685 52.037 -1.068 0.000 0.627 98 A CB -0.810 17.860 19.000 -0.549 0.000 0.818 98 A HN 0.459 nan 8.150 nan 0.000 0.445 99 L N -0.655 120.322 121.223 -0.410 0.000 2.141 99 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 99 L C 2.455 179.141 176.870 -0.306 0.000 1.094 99 L CA 0.807 55.449 54.840 -0.331 0.000 0.763 99 L CB -0.465 41.390 42.059 -0.341 0.000 0.908 99 L HN 0.252 nan 8.230 nan 0.000 0.437 100 V N -1.167 118.578 119.914 -0.282 0.000 2.379 100 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 100 V C 2.512 178.441 176.094 -0.275 0.000 1.044 100 V CA 1.652 63.836 62.300 -0.192 0.000 1.036 100 V CB -0.292 31.492 31.823 -0.066 0.000 0.664 100 V HN 0.541 nan 8.190 nan 0.000 0.453 101 C N 0.478 119.471 119.300 -0.511 0.000 2.435 101 C HA 0.002 4.461 4.460 -0.001 0.000 0.279 101 C C 2.798 177.415 174.990 -0.621 0.000 1.321 101 C CA 0.634 59.102 59.018 -0.916 0.000 1.752 101 C CB -1.288 25.577 27.740 -1.458 0.000 1.959 101 C HN 0.590 nan 8.230 nan 0.000 0.500 102 A N -0.366 122.202 122.820 -0.420 0.000 2.238 102 A HA 0.422 4.742 4.320 -0.001 0.000 0.208 102 A C 1.785 179.299 177.584 -0.117 0.000 1.177 102 A CA 1.140 53.043 52.037 -0.223 0.000 0.804 102 A CB -0.836 18.046 19.000 -0.197 0.000 0.823 102 A HN 1.213 nan 8.150 nan 0.000 0.482 103 G N -1.845 106.889 108.800 -0.111 0.000 2.148 103 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.254 103 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.254 103 G C 0.873 175.722 174.900 -0.086 0.000 0.981 103 G CA 0.553 45.622 45.100 -0.052 0.000 0.670 103 G HN 0.619 nan 8.290 nan 0.000 0.528 104 V N -0.073 119.744 119.914 -0.163 0.000 2.446 104 V HA 0.261 4.380 4.120 -0.001 0.000 0.244 104 V C 1.508 177.403 176.094 -0.332 0.000 1.039 104 V CA 1.798 63.959 62.300 -0.231 0.000 1.045 104 V CB -0.058 31.576 31.823 -0.314 0.000 0.681 104 V HN 0.481 nan 8.190 nan 0.000 0.459 105 I N 0.713 121.082 120.570 -0.335 0.000 2.474 105 I HA 0.292 4.462 4.170 -0.001 0.000 0.294 105 I C -0.011 176.056 176.117 -0.084 0.000 1.005 105 I CA -0.439 60.688 61.300 -0.288 0.000 1.113 105 I CB 1.501 39.290 38.000 -0.351 0.000 1.289 105 I HN 0.146 nan 8.210 nan 0.000 0.436 106 N N 4.158 122.848 118.700 -0.017 0.000 2.458 106 N HA -0.083 4.657 4.740 -0.001 0.000 0.258 106 N C 0.727 176.294 175.510 0.095 0.000 1.219 106 N CA 0.248 53.328 53.050 0.050 0.000 0.902 106 N CB 0.812 39.327 38.487 0.047 0.000 1.076 106 N HN 0.599 nan 8.380 nan 0.000 0.455 107 F N 4.569 124.505 119.950 -0.024 0.000 2.069 107 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 107 F C 2.204 177.987 175.800 -0.028 0.000 1.113 107 F CA 2.025 60.008 58.000 -0.028 0.000 1.214 107 F CB -0.841 38.152 39.000 -0.013 0.000 0.978 107 F HN 0.673 nan 8.300 nan 0.000 0.474 108 A N -0.058 122.611 122.820 -0.252 0.000 1.933 108 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 108 A C 2.013 179.473 177.584 -0.206 0.000 1.175 108 A CA 1.936 53.769 52.037 -0.340 0.000 0.628 108 A CB -1.092 17.807 19.000 -0.168 0.000 0.814 108 A HN 0.460 nan 8.150 nan 0.000 0.444 109 D N 0.120 120.467 120.400 -0.088 0.000 2.104 109 D HA -0.097 4.542 4.640 -0.001 0.000 0.194 109 D C 2.256 178.532 176.300 -0.040 0.000 0.994 109 D CA 1.688 55.669 54.000 -0.031 0.000 0.830 109 D CB -0.458 40.359 40.800 0.028 0.000 0.959 109 D HN 0.419 nan 8.370 nan 0.000 0.452 110 A N 0.421 123.216 122.820 -0.043 0.000 1.902 110 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 110 A C 2.538 180.060 177.584 -0.104 0.000 1.181 110 A CA 1.261 53.290 52.037 -0.014 0.000 0.623 110 A CB -0.721 18.314 19.000 0.058 0.000 0.818 110 A HN 0.153 nan 8.150 nan 0.000 0.443 111 V N -0.049 119.727 119.914 -0.230 0.000 2.295 111 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 111 V C 2.653 178.642 176.094 -0.176 0.000 1.049 111 V CA 2.308 64.449 62.300 -0.265 0.000 1.024 111 V CB -0.790 30.756 31.823 -0.462 0.000 0.648 111 V HN 0.528 nan 8.190 nan 0.000 0.447 112 R N -0.620 119.788 120.500 -0.153 0.000 2.092 112 R HA -0.053 4.287 4.340 -0.001 0.000 0.231 112 R C 2.321 178.565 176.300 -0.094 0.000 1.119 112 R CA 1.214 57.252 56.100 -0.104 0.000 0.970 112 R CB -0.385 29.870 30.300 -0.076 0.000 0.864 112 R HN 0.415 nan 8.270 nan 0.000 0.440 113 L N 0.518 121.695 121.223 -0.077 0.000 1.989 113 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 113 L C 2.520 179.286 176.870 -0.174 0.000 1.071 113 L CA 1.458 56.256 54.840 -0.069 0.000 0.749 113 L CB -0.629 41.436 42.059 0.010 0.000 0.890 113 L HN 0.164 nan 8.230 nan 0.000 0.431 114 V N -2.595 117.178 119.914 -0.235 0.000 2.759 114 V HA -0.129 3.990 4.120 -0.001 0.000 0.256 114 V C 1.369 177.360 176.094 -0.172 0.000 1.080 114 V CA 0.729 62.850 62.300 -0.298 0.000 1.101 114 V CB -0.738 30.900 31.823 -0.308 0.000 0.698 114 V HN 0.454 nan 8.190 nan 0.000 0.477 118 G N 1.788 110.547 108.800 -0.068 0.000 2.418 118 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 118 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 118 G C 1.119 176.076 174.900 0.094 0.000 1.158 118 G CA 1.031 46.171 45.100 0.066 0.000 0.771 118 G HN 0.235 nan 8.290 nan 0.000 0.545 119 K N -0.533 119.833 120.400 -0.057 0.000 2.026 119 K HA -0.005 4.315 4.320 -0.001 0.000 0.208 119 K C 0.929 177.505 176.600 -0.040 0.000 1.048 119 K CA 0.429 56.612 56.287 -0.172 0.000 0.929 119 K CB -0.237 32.051 32.500 -0.354 0.000 0.713 119 K HN 0.241 nan 8.250 nan 0.000 0.439 123 E N -0.042 120.180 120.200 0.038 0.000 2.481 123 E HA 0.354 4.704 4.350 -0.001 0.000 0.198 123 E C 1.265 177.877 176.600 0.020 0.000 1.027 123 E CA 0.423 56.835 56.400 0.020 0.000 0.900 123 E CB 0.589 30.300 29.700 0.019 0.000 0.993 123 E HN 0.406 nan 8.360 nan 0.000 0.482 124 A N 1.404 124.240 122.820 0.026 0.000 1.865 124 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 124 A C 1.401 178.978 177.584 -0.011 0.000 1.191 124 A CA 1.454 53.492 52.037 0.002 0.000 0.623 124 A CB -0.421 18.580 19.000 0.002 0.000 0.826 124 A HN 0.187 nan 8.150 nan 0.000 0.444 125 V N -4.934 114.974 119.914 -0.009 0.000 2.960 125 V HA 0.663 4.783 4.120 -0.001 0.000 0.315 125 V C -3.136 172.960 176.094 0.004 0.000 1.087 125 V CA -2.986 59.308 62.300 -0.009 0.000 0.982 125 V CB 1.175 32.980 31.823 -0.030 0.000 1.039 125 V HN 0.117 nan 8.190 nan 0.000 0.437 126 P HA 0.097 nan 4.420 nan 0.000 0.266 126 P C -0.161 177.150 177.300 0.018 0.000 1.193 126 P CA 0.131 63.240 63.100 0.014 0.000 0.770 126 P CB 0.270 31.982 31.700 0.020 0.000 0.836 127 E N 1.619 121.829 120.200 0.017 0.000 2.529 127 E HA 0.100 4.450 4.350 -0.001 0.000 0.259 127 E C 1.030 177.645 176.600 0.024 0.000 0.966 127 E CA 0.877 57.291 56.400 0.022 0.000 0.937 127 E CB -0.498 29.215 29.700 0.021 0.000 0.923 127 E HN 0.766 nan 8.360 nan 0.000 0.468 128 G N 3.120 111.936 108.800 0.026 0.000 2.155 128 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.257 128 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.257 128 G C 0.701 175.622 174.900 0.033 0.000 0.983 128 G CA 0.854 45.970 45.100 0.026 0.000 0.676 128 G HN 0.712 nan 8.290 nan 0.000 0.528 129 T N -2.494 112.083 114.554 0.038 0.000 3.022 129 T HA 0.541 4.890 4.350 -0.001 0.000 0.250 129 T C 1.268 176.004 174.700 0.059 0.000 1.060 129 T CA 1.107 63.246 62.100 0.065 0.000 1.013 129 T CB 1.174 70.094 68.868 0.086 0.000 0.982 129 T HN 1.344 nan 8.240 nan 0.000 0.508 130 G N -0.713 108.098 108.800 0.018 0.000 2.597 130 G HA2 0.722 4.681 3.960 -0.001 0.000 0.317 130 G HA3 0.722 4.681 3.960 -0.001 0.000 0.317 130 G C -0.485 174.420 174.900 0.008 0.000 1.230 130 G CA -0.553 44.542 45.100 -0.009 0.000 0.996 130 G HN 0.610 nan 8.290 nan 0.000 0.490 134 A N 3.279 126.097 122.820 -0.004 0.000 2.302 134 A HA 0.664 4.984 4.320 -0.001 0.000 0.295 134 A C -0.158 177.426 177.584 0.001 0.000 1.235 134 A CA -0.338 51.696 52.037 -0.004 0.000 0.876 134 A CB -0.172 18.826 19.000 -0.004 0.000 1.133 134 A HN 0.613 nan 8.150 nan 0.000 0.533 135 I N 4.453 125.024 120.570 0.001 0.000 2.315 135 I HA 0.274 4.443 4.170 -0.001 0.000 0.291 135 I C -0.241 175.887 176.117 0.018 0.000 1.006 135 I CA -0.499 60.807 61.300 0.010 0.000 1.265 135 I CB 0.728 38.734 38.000 0.010 0.000 1.387 135 I HN 0.356 nan 8.210 nan 0.000 0.475 136 I N 4.191 124.772 120.570 0.019 0.000 2.441 136 I HA 0.409 4.578 4.170 -0.001 0.000 0.295 136 I C 1.028 177.160 176.117 0.026 0.000 0.994 136 I CA -0.598 60.716 61.300 0.024 0.000 1.144 136 I CB 1.027 39.038 38.000 0.018 0.000 1.314 136 I HN 0.833 nan 8.210 nan 0.000 0.445 137 G N 4.656 113.475 108.800 0.032 0.000 2.225 137 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.264 137 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.264 137 G C -0.677 174.243 174.900 0.032 0.000 1.060 137 G CA 0.011 45.130 45.100 0.031 0.000 0.833 137 G HN 0.554 nan 8.290 nan 0.000 0.498 138 L N 0.866 122.113 121.223 0.040 0.000 2.493 138 L HA 0.542 4.881 4.340 -0.001 0.000 0.265 138 L C 0.114 177.018 176.870 0.056 0.000 0.954 138 L CA -0.976 53.889 54.840 0.042 0.000 0.844 138 L CB 1.499 43.581 42.059 0.038 0.000 1.302 138 L HN 0.324 nan 8.230 nan 0.000 0.405 139 D N 2.004 122.435 120.400 0.052 0.000 2.419 139 D HA -0.067 4.573 4.640 -0.001 0.000 0.236 139 D C -0.130 176.221 176.300 0.084 0.000 1.165 139 D CA -0.136 53.901 54.000 0.062 0.000 0.882 139 D CB 1.027 41.854 40.800 0.045 0.000 1.201 139 D HN 0.560 nan 8.370 nan 0.000 0.443 140 D N 1.494 121.959 120.400 0.109 0.000 2.158 140 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 140 D C 1.977 178.351 176.300 0.123 0.000 0.995 140 D CA 2.115 56.215 54.000 0.165 0.000 0.846 140 D CB -0.514 40.377 40.800 0.152 0.000 0.941 140 D HN 0.625 nan 8.370 nan 0.000 0.456 141 A N 0.538 123.402 122.820 0.074 0.000 1.858 141 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 141 A C 2.454 180.071 177.584 0.056 0.000 1.190 141 A CA 2.046 54.117 52.037 0.056 0.000 0.617 141 A CB -0.719 18.303 19.000 0.036 0.000 0.827 141 A HN 0.188 nan 8.150 nan 0.000 0.443 142 S N -0.093 115.638 115.700 0.051 0.000 2.370 142 S HA -0.126 4.344 4.470 -0.001 0.000 0.226 142 S C 1.808 176.437 174.600 0.050 0.000 1.033 142 S CA 1.526 59.753 58.200 0.044 0.000 1.011 142 S CB -0.532 62.691 63.200 0.039 0.000 0.852 142 S HN 0.527 nan 8.310 nan 0.000 0.457 143 I N 1.661 122.269 120.570 0.063 0.000 2.179 143 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 143 I C 2.755 178.910 176.117 0.062 0.000 1.088 143 I CA 1.128 62.464 61.300 0.060 0.000 1.357 143 I CB -0.607 37.435 38.000 0.069 0.000 1.051 143 I HN 0.271 nan 8.210 nan 0.000 0.409 144 A N 0.803 123.674 122.820 0.084 0.000 1.908 144 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 144 A C 2.406 180.024 177.584 0.058 0.000 1.181 144 A CA 2.024 54.110 52.037 0.081 0.000 0.627 144 A CB -0.561 18.498 19.000 0.098 0.000 0.818 144 A HN 0.360 nan 8.150 nan 0.000 0.445 145 K N -0.428 120.002 120.400 0.050 0.000 2.057 145 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 145 K C 2.158 178.779 176.600 0.035 0.000 1.049 145 K CA 1.192 57.502 56.287 0.039 0.000 0.931 145 K CB -0.329 32.191 32.500 0.034 0.000 0.714 145 K HN 0.368 nan 8.250 nan 0.000 0.440 146 A N 0.664 123.504 122.820 0.035 0.000 1.933 146 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 146 A C 2.384 179.986 177.584 0.030 0.000 1.175 146 A CA 1.640 53.694 52.037 0.029 0.000 0.628 146 A CB -0.922 18.094 19.000 0.028 0.000 0.814 146 A HN 0.557 nan 8.150 nan 0.000 0.444 147 C N -0.742 118.579 119.300 0.035 0.000 2.446 147 C HA -0.065 4.394 4.460 -0.001 0.000 0.277 147 C C 2.641 177.654 174.990 0.037 0.000 1.275 147 C CA 1.101 60.140 59.018 0.036 0.000 1.727 147 C CB -1.240 26.523 27.740 0.039 0.000 2.010 147 C HN 0.690 nan 8.230 nan 0.000 0.486 148 E N 0.746 120.969 120.200 0.038 0.000 2.077 148 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 148 E C 2.002 178.620 176.600 0.029 0.000 0.989 148 E CA 1.172 57.593 56.400 0.035 0.000 0.800 148 E CB -0.219 29.502 29.700 0.035 0.000 0.746 148 E HN 0.674 nan 8.360 nan 0.000 0.452 149 E N 0.188 120.404 120.200 0.026 0.000 2.204 149 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 149 E C 1.755 178.367 176.600 0.020 0.000 0.989 149 E CA 0.931 57.344 56.400 0.021 0.000 0.824 149 E CB 0.142 29.855 29.700 0.020 0.000 0.756 149 E HN 0.055 nan 8.360 nan 0.000 0.477 150 S N 0.158 115.872 115.700 0.023 0.000 2.517 150 S HA 0.162 4.631 4.470 -0.001 0.000 0.214 150 S C 1.858 176.472 174.600 0.024 0.000 0.991 150 S CA 0.291 58.504 58.200 0.022 0.000 0.906 150 S CB 0.524 63.739 63.200 0.025 0.000 0.789 150 S HN 0.299 nan 8.310 nan 0.000 0.513 151 A N 2.068 124.906 122.820 0.030 0.000 1.865 151 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 151 A C 0.944 178.539 177.584 0.019 0.000 1.191 151 A CA 1.329 53.388 52.037 0.036 0.000 0.623 151 A CB -0.585 18.440 19.000 0.043 0.000 0.826 151 A HN 0.514 nan 8.150 nan 0.000 0.444 152 E N -2.551 117.656 120.200 0.011 0.000 2.328 152 E HA -0.247 4.102 4.350 -0.001 0.000 0.233 152 E C 0.828 177.421 176.600 -0.013 0.000 1.219 152 E CA 0.422 56.821 56.400 -0.001 0.000 0.717 152 E CB -2.044 27.651 29.700 -0.007 0.000 1.210 152 E HN 1.575 nan 8.360 nan 0.000 0.381 153 G N -0.779 108.021 108.800 -0.001 0.000 2.241 153 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.244 153 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.244 153 G C 0.330 175.225 174.900 -0.007 0.000 0.998 153 G CA 0.576 45.672 45.100 -0.006 0.000 0.621 153 G HN 0.342 nan 8.290 nan 0.000 0.519 154 Q N -0.500 119.290 119.800 -0.016 0.000 2.222 154 Q HA 0.621 4.961 4.340 -0.001 0.000 0.211 154 Q C 0.061 176.173 176.000 0.188 0.000 1.013 154 Q CA -0.543 55.266 55.803 0.011 0.000 0.993 154 Q CB 1.732 30.417 28.738 -0.088 0.000 1.151 154 Q HN 0.184 nan 8.270 nan 0.000 0.544 155 V N 1.164 121.335 119.914 0.428 0.000 2.407 155 V HA 0.431 4.551 4.120 -0.001 0.000 0.278 155 V C -0.601 175.576 176.094 0.139 0.000 1.037 155 V CA -0.322 62.099 62.300 0.201 0.000 0.900 155 V CB 1.350 33.221 31.823 0.079 0.000 0.983 155 V HN 0.437 nan 8.190 nan 0.000 0.459 156 V N 4.845 124.811 119.914 0.087 0.000 2.739 156 V HA 0.677 4.797 4.120 -0.001 0.000 0.293 156 V C -0.702 175.420 176.094 0.046 0.000 1.199 156 V CA 0.189 62.524 62.300 0.059 0.000 0.931 156 V CB 2.290 34.148 31.823 0.058 0.000 1.052 156 V HN 0.934 nan 8.190 nan 0.000 0.441 157 S N 6.797 122.515 115.700 0.030 0.000 2.588 157 S HA 0.720 5.189 4.470 -0.001 0.000 0.275 157 S C -3.107 171.479 174.600 -0.025 0.000 1.130 157 S CA -1.196 57.018 58.200 0.024 0.000 0.855 157 S CB 2.769 65.995 63.200 0.042 0.000 1.116 157 S HN 0.639 nan 8.310 nan 0.000 0.472 158 P HA 0.176 nan 4.420 nan 0.000 0.276 158 P C 0.608 177.703 177.300 -0.341 0.000 1.264 158 P CA -0.256 62.696 63.100 -0.247 0.000 0.769 158 P CB 0.498 32.047 31.700 -0.252 0.000 0.840 159 V N 0.773 120.505 119.914 -0.304 0.000 3.307 159 V HA 0.355 4.474 4.120 -0.001 0.000 0.244 159 V C 0.068 176.027 176.094 -0.225 0.000 1.196 159 V CA 0.668 62.865 62.300 -0.171 0.000 1.132 159 V CB -0.227 31.607 31.823 0.018 0.000 0.875 159 V HN 0.179 nan 8.190 nan 0.000 0.468 160 N N 1.283 119.832 118.700 -0.252 0.000 2.518 160 N HA 0.487 5.227 4.740 -0.001 0.000 0.254 160 N C -1.380 174.032 175.510 -0.164 0.000 0.979 160 N CA -0.370 52.603 53.050 -0.127 0.000 0.930 160 N CB 0.946 39.472 38.487 0.064 0.000 1.152 160 N HN 0.340 nan 8.380 nan 0.000 0.505 161 F N 1.700 121.704 119.950 0.090 0.000 2.567 161 F HA 0.259 4.785 4.527 -0.001 0.000 0.352 161 F C 1.505 177.423 175.800 0.197 0.000 1.229 161 F CA -0.557 57.509 58.000 0.110 0.000 1.228 161 F CB -0.012 39.032 39.000 0.074 0.000 1.568 161 F HN 0.271 nan 8.300 nan 0.000 0.634 162 N N 0.626 119.509 118.700 0.305 0.000 2.171 162 N HA -0.075 4.665 4.740 -0.001 0.000 0.184 162 N C 0.558 176.267 175.510 0.332 0.000 1.021 162 N CA 0.988 54.237 53.050 0.331 0.000 0.854 162 N CB 0.110 38.700 38.487 0.170 0.000 0.994 162 N HN 0.514 nan 8.380 nan 0.000 0.426 163 S N -1.907 113.935 115.700 0.236 0.000 2.615 163 S HA 0.463 4.933 4.470 -0.001 0.000 0.268 163 S C -3.232 171.458 174.600 0.150 0.000 1.146 163 S CA -1.302 57.008 58.200 0.183 0.000 0.818 163 S CB 1.858 65.144 63.200 0.144 0.000 1.111 163 S HN -0.241 nan 8.310 nan 0.000 0.465 164 P HA 0.406 nan 4.420 nan 0.000 0.267 164 P C 1.051 178.400 177.300 0.081 0.000 1.205 164 P CA 1.575 64.730 63.100 0.091 0.000 0.765 164 P CB 0.281 32.016 31.700 0.059 0.000 0.828 165 G N 2.436 111.285 108.800 0.081 0.000 2.175 165 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 165 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 165 G C -0.147 174.790 174.900 0.062 0.000 0.982 165 G CA -0.304 44.834 45.100 0.063 0.000 0.641 165 G HN 0.594 nan 8.290 nan 0.000 0.527 166 Q N -0.080 119.768 119.800 0.080 0.000 2.589 166 Q HA 0.564 4.903 4.340 -0.001 0.000 0.245 166 Q C -1.128 174.918 176.000 0.078 0.000 0.931 166 Q CA -0.537 55.306 55.803 0.067 0.000 0.730 166 Q CB 2.850 31.627 28.738 0.065 0.000 1.315 166 Q HN 0.223 nan 8.270 nan 0.000 0.469 167 V N 2.250 122.188 119.914 0.040 0.000 2.531 167 V HA 0.426 4.546 4.120 -0.001 0.000 0.301 167 V C -0.135 175.924 176.094 -0.058 0.000 1.034 167 V CA -0.836 61.452 62.300 -0.021 0.000 0.865 167 V CB 2.086 33.898 31.823 -0.020 0.000 0.995 167 V HN 0.448 nan 8.190 nan 0.000 0.424 168 V N 6.177 126.039 119.914 -0.086 0.000 2.465 168 V HA 0.508 4.628 4.120 -0.001 0.000 0.279 168 V C 0.128 176.164 176.094 -0.097 0.000 1.045 168 V CA -0.350 61.914 62.300 -0.059 0.000 0.938 168 V CB 1.411 33.225 31.823 -0.016 0.000 0.986 168 V HN 0.809 nan 8.190 nan 0.000 0.467 169 I N 2.171 122.706 120.570 -0.058 0.000 2.707 169 I HA 1.028 5.197 4.170 -0.001 0.000 0.309 169 I C -0.108 175.999 176.117 -0.017 0.000 1.001 169 I CA -0.587 60.684 61.300 -0.050 0.000 1.129 169 I CB 2.020 40.002 38.000 -0.029 0.000 1.308 169 I HN 0.656 nan 8.210 nan 0.000 0.466 170 A N 2.496 125.312 122.820 -0.007 0.000 2.606 170 A HA 0.984 5.304 4.320 -0.001 0.000 0.293 170 A C -0.313 177.273 177.584 0.005 0.000 1.082 170 A CA -0.002 52.037 52.037 0.004 0.000 0.685 170 A CB 1.224 20.232 19.000 0.012 0.000 1.284 170 A HN 1.670 nan 8.150 nan 0.000 0.408 171 G N -0.499 108.295 108.800 -0.010 0.000 2.373 171 G HA2 0.396 4.356 3.960 -0.001 0.000 0.250 171 G HA3 0.396 4.356 3.960 -0.001 0.000 0.250 171 G C -1.070 173.798 174.900 -0.053 0.000 1.304 171 G CA -0.551 44.526 45.100 -0.039 0.000 0.948 171 G HN 1.163 nan 8.290 nan 0.000 0.474 172 H N 1.035 120.114 119.070 0.016 0.000 2.928 172 H HA 0.303 4.859 4.556 -0.001 0.000 0.338 172 H C 1.669 177.004 175.328 0.011 0.000 1.047 172 H CA 0.941 56.996 56.048 0.012 0.000 1.435 172 H CB 1.633 31.402 29.762 0.011 0.000 1.428 172 H HN 0.692 nan 8.280 nan 0.000 0.590 173 K N 2.410 122.887 120.400 0.129 0.000 2.044 173 K HA -0.257 4.063 4.320 -0.001 0.000 0.210 173 K C 1.135 177.774 176.600 0.066 0.000 1.049 173 K CA 2.075 58.406 56.287 0.074 0.000 0.927 173 K CB 0.153 32.685 32.500 0.054 0.000 0.713 173 K HN 0.601 nan 8.250 nan 0.000 0.443 174 E N 0.372 120.614 120.200 0.070 0.000 2.110 174 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 174 E C 1.875 178.500 176.600 0.042 0.000 0.988 174 E CA 1.331 57.755 56.400 0.041 0.000 0.804 174 E CB -0.283 29.429 29.700 0.020 0.000 0.745 174 E HN 0.487 nan 8.360 nan 0.000 0.458 175 A N 0.518 123.377 122.820 0.065 0.000 1.930 175 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 175 A C 2.430 180.044 177.584 0.050 0.000 1.175 175 A CA 1.185 53.258 52.037 0.060 0.000 0.627 175 A CB -0.575 18.482 19.000 0.095 0.000 0.815 175 A HN 0.160 nan 8.150 nan 0.000 0.443 176 V N 0.263 120.208 119.914 0.053 0.000 2.427 176 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 176 V C 2.524 178.634 176.094 0.026 0.000 1.051 176 V CA 1.976 64.297 62.300 0.035 0.000 1.048 176 V CB -0.637 31.205 31.823 0.032 0.000 0.666 176 V HN 0.503 nan 8.190 nan 0.000 0.456 177 E N 0.268 120.484 120.200 0.027 0.000 2.072 177 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 177 E C 2.408 179.019 176.600 0.018 0.000 0.985 177 E CA 1.061 57.473 56.400 0.020 0.000 0.801 177 E CB -0.268 29.443 29.700 0.020 0.000 0.750 177 E HN 0.563 nan 8.360 nan 0.000 0.452 178 R N 0.554 121.067 120.500 0.020 0.000 2.073 178 R HA -0.057 4.283 4.340 -0.001 0.000 0.234 178 R C 2.385 178.696 176.300 0.019 0.000 1.134 178 R CA 1.287 57.397 56.100 0.018 0.000 0.952 178 R CB -0.389 29.921 30.300 0.018 0.000 0.850 178 R HN 0.107 nan 8.270 nan 0.000 0.433 179 A N 0.806 123.640 122.820 0.022 0.000 1.933 179 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 179 A C 2.384 179.979 177.584 0.018 0.000 1.175 179 A CA 1.763 53.813 52.037 0.022 0.000 0.628 179 A CB -1.088 17.926 19.000 0.024 0.000 0.814 179 A HN 0.483 nan 8.150 nan 0.000 0.444 180 G N -0.459 108.351 108.800 0.016 0.000 2.421 180 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.216 180 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.216 180 G C 1.752 176.660 174.900 0.014 0.000 1.171 180 G CA 1.471 46.580 45.100 0.014 0.000 0.775 180 G HN 0.800 nan 8.290 nan 0.000 0.543 181 A N 1.082 123.910 122.820 0.014 0.000 1.902 181 A HA 0.299 4.619 4.320 -0.001 0.000 0.217 181 A C 2.804 180.396 177.584 0.014 0.000 1.181 181 A CA 2.205 54.250 52.037 0.013 0.000 0.623 181 A CB -0.732 18.275 19.000 0.012 0.000 0.818 181 A HN 0.771 nan 8.150 nan 0.000 0.443 182 A N -0.974 121.855 122.820 0.015 0.000 1.898 182 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 182 A C 2.296 179.891 177.584 0.018 0.000 1.181 182 A CA 1.609 53.656 52.037 0.016 0.000 0.620 182 A CB -1.277 17.733 19.000 0.018 0.000 0.819 182 A HN 0.589 nan 8.150 nan 0.000 0.442 183 C N -0.316 118.995 119.300 0.019 0.000 2.413 183 C HA -0.090 4.370 4.460 -0.001 0.000 0.276 183 C C 2.765 177.766 174.990 0.018 0.000 1.248 183 C CA 1.232 60.262 59.018 0.020 0.000 1.742 183 C CB -0.787 26.965 27.740 0.020 0.000 2.017 183 C HN 0.513 nan 8.230 nan 0.000 0.481 184 K N 1.218 121.627 120.400 0.016 0.000 2.026 184 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 184 K C 2.198 178.806 176.600 0.014 0.000 1.048 184 K CA 1.731 58.026 56.287 0.014 0.000 0.929 184 K CB -0.834 31.673 32.500 0.012 0.000 0.713 184 K HN 0.506 nan 8.250 nan 0.000 0.439 185 A N 1.101 123.929 122.820 0.014 0.000 2.070 185 A HA -0.029 4.291 4.320 -0.001 0.000 0.220 185 A C 2.118 179.711 177.584 0.014 0.000 1.159 185 A CA 1.703 53.748 52.037 0.013 0.000 0.656 185 A CB -0.319 18.688 19.000 0.012 0.000 0.800 185 A HN 0.300 nan 8.150 nan 0.000 0.453 186 A N -2.129 120.700 122.820 0.016 0.000 2.251 186 A HA 0.446 4.766 4.320 -0.001 0.000 0.209 186 A C 1.566 179.161 177.584 0.018 0.000 1.187 186 A CA 1.149 53.197 52.037 0.018 0.000 0.823 186 A CB -0.506 18.507 19.000 0.021 0.000 0.846 186 A HN 1.708 nan 8.150 nan 0.000 0.486 187 G N -2.216 106.594 108.800 0.017 0.000 2.205 187 G HA2 0.196 4.155 3.960 -0.001 0.000 0.180 187 G HA3 0.196 4.155 3.960 -0.001 0.000 0.180 187 G C 0.369 175.280 174.900 0.018 0.000 1.004 187 G CA -0.038 45.072 45.100 0.017 0.000 0.670 187 G HN 1.420 nan 8.290 nan 0.000 0.496 188 A N 0.528 123.360 122.820 0.019 0.000 2.511 188 A HA 0.606 4.926 4.320 -0.001 0.000 0.242 188 A C 1.354 178.948 177.584 0.016 0.000 1.069 188 A CA 1.330 53.379 52.037 0.020 0.000 0.763 188 A CB 0.478 19.490 19.000 0.020 0.000 1.001 188 A HN 0.484 nan 8.150 nan 0.000 0.498 189 K N 1.262 121.672 120.400 0.017 0.000 2.097 189 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 189 K C 0.672 177.279 176.600 0.012 0.000 1.050 189 K CA 1.587 57.882 56.287 0.014 0.000 0.938 189 K CB -0.025 32.483 32.500 0.014 0.000 0.718 189 K HN 0.874 nan 8.250 nan 0.000 0.442 190 R N -2.041 118.467 120.500 0.012 0.000 2.712 190 R HA 0.544 4.884 4.340 -0.001 0.000 0.272 190 R C -1.972 174.334 176.300 0.010 0.000 1.032 190 R CA -0.878 55.228 56.100 0.010 0.000 0.874 190 R CB 1.310 31.614 30.300 0.008 0.000 1.256 190 R HN -0.038 nan 8.270 nan 0.000 0.468 191 A N 2.340 125.165 122.820 0.008 0.000 2.375 191 A HA 0.586 4.905 4.320 -0.001 0.000 0.291 191 A C -1.052 176.535 177.584 0.005 0.000 1.160 191 A CA -0.794 51.247 52.037 0.008 0.000 0.747 191 A CB 0.866 19.871 19.000 0.009 0.000 1.170 191 A HN 0.547 nan 8.150 nan 0.000 0.458 192 L N 3.804 125.029 121.223 0.003 0.000 2.345 192 L HA 0.382 4.722 4.340 -0.001 0.000 0.274 192 L C -2.548 174.322 176.870 0.000 0.000 0.999 192 L CA -1.996 52.844 54.840 0.001 0.000 0.849 192 L CB 1.927 43.986 42.059 -0.001 0.000 1.220 192 L HN 0.378 nan 8.230 nan 0.000 0.422 193 P HA 0.061 nan 4.420 nan 0.000 0.265 193 P C -0.424 176.875 177.300 -0.002 0.000 1.193 193 P CA -0.181 62.920 63.100 0.001 0.000 0.765 193 P CB 0.553 32.255 31.700 0.003 0.000 0.823 194 L N 6.508 127.729 121.223 -0.002 0.000 2.466 194 L HA 0.235 4.575 4.340 -0.001 0.000 0.257 194 L C -0.980 175.886 176.870 -0.006 0.000 1.189 194 L CA -0.956 53.880 54.840 -0.006 0.000 0.813 194 L CB -0.599 41.458 42.059 -0.004 0.000 1.118 194 L HN 0.399 nan 8.230 nan 0.000 0.471 195 P HA 0.045 nan 4.420 nan 0.000 0.245 195 P C -0.249 177.044 177.300 -0.012 0.000 1.212 195 P CA 0.110 63.202 63.100 -0.014 0.000 0.774 195 P CB -0.142 31.545 31.700 -0.021 0.000 0.999 196 V N -1.937 117.972 119.914 -0.008 0.000 2.953 196 V HA 0.410 4.530 4.120 -0.001 0.000 0.304 196 V C 1.181 177.279 176.094 0.005 0.000 1.073 196 V CA 0.182 62.480 62.300 -0.003 0.000 1.064 196 V CB 1.160 32.983 31.823 -0.000 0.000 1.047 196 V HN 0.057 nan 8.190 nan 0.000 0.478 197 S N 0.846 116.554 115.700 0.013 0.000 2.523 197 S HA 0.298 4.768 4.470 -0.001 0.000 0.217 197 S C 0.295 174.906 174.600 0.018 0.000 0.996 197 S CA -0.101 58.110 58.200 0.019 0.000 0.921 197 S CB 0.188 63.406 63.200 0.030 0.000 0.829 197 S HN 0.694 nan 8.310 nan 0.000 0.495 198 V N 4.847 124.770 119.914 0.016 0.000 2.394 198 V HA 0.417 4.537 4.120 -0.001 0.000 0.282 198 V C -2.364 173.723 176.094 -0.012 0.000 1.031 198 V CA -1.909 60.395 62.300 0.007 0.000 0.881 198 V CB 1.286 33.120 31.823 0.018 0.000 0.982 198 V HN 0.221 nan 8.190 nan 0.000 0.451 199 P HA 0.213 nan 4.420 nan 0.000 0.244 199 P C -0.036 177.239 177.300 -0.042 0.000 1.769 199 P CA -0.086 62.995 63.100 -0.032 0.000 1.102 199 P CB 0.240 31.906 31.700 -0.057 0.000 1.937 200 S N 2.349 118.012 115.700 -0.061 0.000 2.579 200 S HA 0.060 4.530 4.470 -0.001 0.000 0.275 200 S C 0.726 175.258 174.600 -0.113 0.000 1.345 200 S CA -0.035 58.050 58.200 -0.192 0.000 1.031 200 S CB -0.315 62.701 63.200 -0.306 0.000 0.892 200 S HN 0.528 nan 8.310 nan 0.000 0.529 201 H N -2.493 116.610 119.070 0.055 0.000 2.899 201 H HA -0.169 4.386 4.556 -0.001 0.000 0.282 201 H C 0.296 175.650 175.328 0.043 0.000 1.198 201 H CA 0.851 56.924 56.048 0.041 0.000 1.140 201 H CB -2.406 27.362 29.762 0.011 0.000 1.317 201 H HN 0.812 nan 8.280 nan 0.000 0.375 202 C N -3.755 115.620 119.300 0.125 0.000 3.161 202 C HA 0.878 5.337 4.460 -0.001 0.000 0.330 202 C C 2.155 177.230 174.990 0.142 0.000 1.396 202 C CA -0.143 58.942 59.018 0.112 0.000 1.536 202 C CB 1.358 29.130 27.740 0.053 0.000 1.978 202 C HN 0.341 nan 8.230 nan 0.000 0.454 203 A N 0.533 123.427 122.820 0.123 0.000 1.986 203 A HA 0.042 4.361 4.320 -0.001 0.000 0.220 203 A C 1.188 178.781 177.584 0.014 0.000 1.171 203 A CA 1.367 53.465 52.037 0.102 0.000 0.640 203 A CB -0.955 18.089 19.000 0.073 0.000 0.811 203 A HN 0.798 nan 8.150 nan 0.000 0.451 207 P HA -0.030 nan 4.420 nan 0.000 0.216 207 P C 1.029 178.253 177.300 -0.126 0.000 1.150 207 P CA 2.233 65.258 63.100 -0.125 0.000 0.837 207 P CB -0.059 31.586 31.700 -0.093 0.000 0.786 208 A N 0.109 122.889 122.820 -0.066 0.000 1.902 208 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 208 A C 2.340 179.921 177.584 -0.006 0.000 1.181 208 A CA 2.099 54.129 52.037 -0.012 0.000 0.623 208 A CB -1.570 17.482 19.000 0.086 0.000 0.818 208 A HN 0.202 nan 8.150 nan 0.000 0.443 209 A N -0.068 122.764 122.820 0.020 0.000 1.930 209 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 209 A C 1.759 179.343 177.584 -0.001 0.000 1.175 209 A CA 1.793 53.879 52.037 0.082 0.000 0.627 209 A CB -0.515 18.595 19.000 0.185 0.000 0.815 209 A HN 0.461 nan 8.150 nan 0.000 0.443 210 D N -0.020 120.325 120.400 -0.092 0.000 2.117 210 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 210 D C 1.927 178.128 176.300 -0.165 0.000 0.987 210 D CA 1.378 55.309 54.000 -0.116 0.000 0.829 210 D CB -0.239 40.478 40.800 -0.138 0.000 0.961 210 D HN 0.495 nan 8.370 nan 0.000 0.460 211 K N 0.055 120.273 120.400 -0.303 0.000 2.057 211 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 211 K C 2.105 178.468 176.600 -0.395 0.000 1.050 211 K CA 0.254 56.204 56.287 -0.562 0.000 0.935 211 K CB -0.158 31.611 32.500 -1.218 0.000 0.715 211 K HN 0.027 nan 8.250 nan 0.000 0.439 212 L N 1.356 122.498 121.223 -0.134 0.000 2.046 212 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 212 L C 2.229 179.174 176.870 0.125 0.000 1.077 212 L CA 1.706 56.669 54.840 0.205 0.000 0.747 212 L CB -0.609 41.615 42.059 0.274 0.000 0.896 212 L HN 0.122 nan 8.230 nan 0.000 0.432 213 A N -1.360 121.491 122.820 0.052 0.000 1.978 213 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 213 A C 2.250 179.837 177.584 0.005 0.000 1.170 213 A CA 1.878 53.933 52.037 0.030 0.000 0.636 213 A CB -0.997 18.010 19.000 0.013 0.000 0.810 213 A HN 0.321 nan 8.150 nan 0.000 0.448 214 V N 0.170 120.076 119.914 -0.014 0.000 2.270 214 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 214 V C 2.543 178.654 176.094 0.029 0.000 1.043 214 V CA 2.073 64.365 62.300 -0.014 0.000 1.014 214 V CB -0.657 31.139 31.823 -0.046 0.000 0.645 214 V HN 0.518 nan 8.190 nan 0.000 0.447 215 E N 0.033 120.283 120.200 0.084 0.000 2.106 215 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 215 E C 2.203 178.869 176.600 0.109 0.000 0.984 215 E CA 0.957 57.435 56.400 0.130 0.000 0.806 215 E CB -0.302 29.543 29.700 0.241 0.000 0.750 215 E HN 0.501 nan 8.360 nan 0.000 0.458 216 L N 0.510 121.796 121.223 0.105 0.000 2.141 216 L HA -0.103 4.237 4.340 -0.001 0.000 0.209 216 L C 2.404 179.246 176.870 -0.046 0.000 1.094 216 L CA 0.911 55.796 54.840 0.075 0.000 0.763 216 L CB -0.404 41.695 42.059 0.067 0.000 0.908 216 L HN 0.049 nan 8.230 nan 0.000 0.437 217 A N -0.217 122.576 122.820 -0.046 0.000 2.070 217 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 217 A C 2.136 179.695 177.584 -0.041 0.000 1.159 217 A CA 1.376 53.367 52.037 -0.076 0.000 0.656 217 A CB -0.256 18.714 19.000 -0.050 0.000 0.800 217 A HN 0.344 nan 8.150 nan 0.000 0.453 218 K N -0.676 119.727 120.400 0.005 0.000 2.404 218 K HA 0.194 4.513 4.320 -0.001 0.000 0.194 218 K C -0.464 176.171 176.600 0.058 0.000 1.023 218 K CA -0.031 56.273 56.287 0.028 0.000 1.094 218 K CB 0.322 32.844 32.500 0.038 0.000 0.841 218 K HN 0.310 nan 8.250 nan 0.000 0.523 219 I N 1.974 122.597 120.570 0.088 0.000 2.321 219 I HA 0.079 4.248 4.170 -0.001 0.000 0.291 219 I C 0.196 176.470 176.117 0.261 0.000 0.998 219 I CA -0.388 61.025 61.300 0.188 0.000 1.227 219 I CB 1.159 39.349 38.000 0.317 0.000 1.368 219 I HN -0.123 nan 8.210 nan 0.000 0.466 220 T N 7.119 121.803 114.554 0.217 0.000 2.793 220 T HA 0.161 4.511 4.350 -0.001 0.000 0.289 220 T C -0.193 174.735 174.700 0.381 0.000 0.956 220 T CA 0.354 62.586 62.100 0.221 0.000 1.177 220 T CB -0.366 68.578 68.868 0.126 0.000 0.897 220 T HN 0.091 nan 8.240 nan 0.000 0.533 221 F N 2.615 122.575 119.950 0.017 0.000 2.404 221 F HA 0.424 4.951 4.527 -0.001 0.000 0.354 221 F C 0.941 176.746 175.800 0.007 0.000 1.122 221 F CA -1.110 56.896 58.000 0.010 0.000 1.080 221 F CB 1.134 40.136 39.000 0.003 0.000 1.131 221 F HN 0.447 nan 8.300 nan 0.000 0.471 222 S N 1.408 117.166 115.700 0.096 0.000 2.745 222 S HA 0.795 5.265 4.470 -0.001 0.000 0.292 222 S C -0.185 174.435 174.600 0.035 0.000 1.133 222 S CA -0.868 57.367 58.200 0.058 0.000 0.998 222 S CB 1.472 64.688 63.200 0.028 0.000 1.087 222 S HN 0.708 nan 8.310 nan 0.000 0.551 223 A N 2.614 125.452 122.820 0.030 0.000 2.477 223 A HA 0.485 4.804 4.320 -0.001 0.000 0.246 223 A C -2.375 175.208 177.584 -0.001 0.000 1.078 223 A CA -1.105 50.944 52.037 0.020 0.000 0.770 223 A CB -0.704 18.309 19.000 0.022 0.000 1.011 223 A HN 0.486 nan 8.150 nan 0.000 0.494 224 P HA 0.176 nan 4.420 nan 0.000 0.276 224 P C 0.606 177.902 177.300 -0.008 0.000 1.235 224 P CA -0.024 63.059 63.100 -0.028 0.000 0.772 224 P CB 0.856 32.533 31.700 -0.039 0.000 0.871 225 T N -0.965 113.589 114.554 -0.000 0.000 3.081 225 T HA 0.213 4.563 4.350 -0.001 0.000 0.250 225 T C 0.579 175.296 174.700 0.029 0.000 1.100 225 T CA 0.037 62.153 62.100 0.026 0.000 1.038 225 T CB -0.044 68.856 68.868 0.053 0.000 0.962 225 T HN 0.202 nan 8.240 nan 0.000 0.516 226 V N 2.324 122.241 119.914 0.005 0.000 2.808 226 V HA 0.464 4.584 4.120 -0.001 0.000 0.308 226 V C -2.755 173.329 176.094 -0.016 0.000 1.099 226 V CA -2.339 59.962 62.300 0.002 0.000 0.920 226 V CB 2.462 34.285 31.823 -0.000 0.000 1.014 226 V HN 0.063 nan 8.190 nan 0.000 0.425 227 P HA 0.362 nan 4.420 nan 0.000 0.275 227 P C -1.061 176.239 177.300 0.001 0.000 1.227 227 P CA -0.163 62.938 63.100 0.001 0.000 0.781 227 P CB 0.895 32.607 31.700 0.020 0.000 0.906 228 V N 3.719 123.624 119.914 -0.014 0.000 2.483 228 V HA 0.225 4.344 4.120 -0.001 0.000 0.297 228 V C -0.018 176.055 176.094 -0.036 0.000 1.027 228 V CA -0.911 61.377 62.300 -0.020 0.000 0.855 228 V CB 2.150 33.934 31.823 -0.064 0.000 0.995 228 V HN 0.371 nan 8.190 nan 0.000 0.424 229 V N 6.436 126.331 119.914 -0.032 0.000 2.432 229 V HA 0.422 4.542 4.120 -0.001 0.000 0.271 229 V C 0.258 176.286 176.094 -0.111 0.000 1.046 229 V CA -0.406 61.817 62.300 -0.128 0.000 0.945 229 V CB 1.356 33.064 31.823 -0.192 0.000 0.992 229 V HN 1.116 nan 8.190 nan 0.000 0.471 230 N N 4.616 123.234 118.700 -0.136 0.000 2.513 230 N HA 0.195 4.934 4.740 -0.001 0.000 0.274 230 N C 0.529 175.976 175.510 -0.104 0.000 1.189 230 N CA -0.062 52.930 53.050 -0.097 0.000 0.975 230 N CB 0.565 38.995 38.487 -0.095 0.000 1.157 230 N HN 0.658 nan 8.380 nan 0.000 0.465 231 N N 0.588 119.260 118.700 -0.048 0.000 2.422 231 N HA -0.087 4.652 4.740 -0.001 0.000 0.181 231 N C 0.896 176.367 175.510 -0.065 0.000 1.080 231 N CA 0.318 53.350 53.050 -0.030 0.000 0.893 231 N CB -0.210 38.304 38.487 0.044 0.000 0.973 231 N HN 0.372 nan 8.380 nan 0.000 0.456 232 V N 0.126 119.991 119.914 -0.081 0.000 2.535 232 V HA -0.013 4.106 4.120 -0.001 0.000 0.246 232 V C 0.559 176.601 176.094 -0.087 0.000 1.045 232 V CA 1.786 64.035 62.300 -0.083 0.000 1.058 232 V CB -0.156 31.613 31.823 -0.090 0.000 0.689 232 V HN 0.118 nan 8.190 nan 0.000 0.461 233 D N -0.955 119.383 120.400 -0.105 0.000 2.449 233 D HA 0.211 4.851 4.640 -0.001 0.000 0.210 233 D C 0.612 176.816 176.300 -0.161 0.000 1.094 233 D CA 0.654 54.587 54.000 -0.113 0.000 0.846 233 D CB 0.964 41.702 40.800 -0.103 0.000 1.003 233 D HN 0.192 nan 8.370 nan 0.000 0.504 234 V N 1.363 121.153 119.914 -0.206 0.000 6.216 234 V HA -0.284 3.835 4.120 -0.001 0.000 0.313 234 V C -0.005 175.766 176.094 -0.538 0.000 0.538 234 V CA 1.138 63.234 62.300 -0.339 0.000 0.645 234 V CB -2.021 29.646 31.823 -0.261 0.000 0.287 234 V HN 0.474 nan 8.190 nan 0.000 0.833 235 K N -0.830 119.290 120.400 -0.467 0.000 2.607 235 K HA 0.693 5.012 4.320 -0.001 0.000 0.287 235 K C -1.050 175.385 176.600 -0.275 0.000 0.996 235 K CA -0.757 55.263 56.287 -0.445 0.000 0.876 235 K CB 1.712 34.071 32.500 -0.236 0.000 1.496 235 K HN 0.113 nan 8.250 nan 0.000 0.415 236 C N 1.961 121.158 119.300 -0.172 0.000 2.285 236 C HA 0.493 4.952 4.460 -0.001 0.000 0.335 236 C C -0.422 174.540 174.990 -0.047 0.000 1.267 236 C CA -0.554 58.417 59.018 -0.079 0.000 1.762 236 C CB -0.144 27.591 27.740 -0.009 0.000 2.365 236 C HN 0.611 nan 8.230 nan 0.000 0.527 237 E N 1.220 121.395 120.200 -0.042 0.000 2.207 237 E HA 0.436 4.786 4.350 -0.001 0.000 0.270 237 E C 0.504 177.101 176.600 -0.006 0.000 0.927 237 E CA -0.112 56.275 56.400 -0.021 0.000 0.799 237 E CB 1.984 31.671 29.700 -0.021 0.000 1.172 237 E HN 0.801 nan 8.360 nan 0.000 0.404 238 T N -3.057 111.500 114.554 0.005 0.000 2.964 238 T HA 0.092 4.441 4.350 -0.001 0.000 0.250 238 T C 0.213 174.931 174.700 0.031 0.000 0.982 238 T CA -0.276 61.833 62.100 0.014 0.000 0.959 238 T CB 0.137 69.012 68.868 0.011 0.000 1.141 238 T HN 0.091 nan 8.240 nan 0.000 0.494 239 D N 2.251 122.666 120.400 0.026 0.000 2.383 239 D HA 0.570 5.210 4.640 -0.001 0.000 0.252 239 D C 1.416 177.747 176.300 0.052 0.000 1.166 239 D CA 0.275 54.294 54.000 0.031 0.000 0.879 239 D CB 1.458 42.266 40.800 0.014 0.000 1.164 239 D HN 0.322 nan 8.370 nan 0.000 0.462 240 A N 3.426 126.291 122.820 0.075 0.000 1.884 240 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 240 A C 2.094 179.667 177.584 -0.017 0.000 1.197 240 A CA 2.442 54.546 52.037 0.111 0.000 0.637 240 A CB -0.745 18.314 19.000 0.099 0.000 0.827 240 A HN 0.630 nan 8.150 nan 0.000 0.450 241 A N -0.615 122.178 122.820 -0.046 0.000 1.978 241 A HA 0.141 4.461 4.320 -0.001 0.000 0.220 241 A C 2.478 180.033 177.584 -0.048 0.000 1.170 241 A CA 2.227 54.219 52.037 -0.075 0.000 0.636 241 A CB -0.930 18.040 19.000 -0.049 0.000 0.810 241 A HN 1.147 nan 8.150 nan 0.000 0.448 242 A N -0.017 122.794 122.820 -0.015 0.000 1.873 242 A HA -0.027 4.293 4.320 -0.001 0.000 0.215 242 A C 2.109 179.695 177.584 0.003 0.000 1.186 242 A CA 1.413 53.445 52.037 -0.008 0.000 0.616 242 A CB -0.556 18.442 19.000 -0.003 0.000 0.823 242 A HN 0.481 nan 8.150 nan 0.000 0.442 243 I N -0.951 119.645 120.570 0.043 0.000 2.226 243 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 243 I C 2.816 178.988 176.117 0.092 0.000 1.100 243 I CA 1.282 62.636 61.300 0.090 0.000 1.374 243 I CB -0.380 37.743 38.000 0.205 0.000 1.057 243 I HN 0.299 nan 8.210 nan 0.000 0.413 244 R N 0.532 121.037 120.500 0.009 0.000 2.070 244 R HA -0.227 4.112 4.340 -0.001 0.000 0.233 244 R C 2.042 178.323 176.300 -0.031 0.000 1.137 244 R CA 2.175 58.215 56.100 -0.100 0.000 0.945 244 R CB -0.500 29.604 30.300 -0.328 0.000 0.845 244 R HN 0.303 nan 8.270 nan 0.000 0.430 245 D N 0.151 120.531 120.400 -0.033 0.000 2.149 245 D HA -0.125 4.515 4.640 -0.001 0.000 0.198 245 D C 1.704 178.005 176.300 0.001 0.000 0.990 245 D CA 1.430 55.425 54.000 -0.008 0.000 0.839 245 D CB 0.029 40.822 40.800 -0.012 0.000 0.948 245 D HN 0.267 nan 8.370 nan 0.000 0.460 246 A N -0.072 122.741 122.820 -0.012 0.000 1.930 246 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 246 A C 2.384 179.956 177.584 -0.019 0.000 1.175 246 A CA 0.916 52.935 52.037 -0.030 0.000 0.627 246 A CB -0.716 18.258 19.000 -0.043 0.000 0.815 246 A HN 0.357 nan 8.150 nan 0.000 0.443 247 L N -0.607 120.616 121.223 -0.001 0.000 2.056 247 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 247 L C 2.536 179.472 176.870 0.111 0.000 1.078 247 L CA 1.013 55.865 54.840 0.021 0.000 0.749 247 L CB -0.580 41.487 42.059 0.013 0.000 0.901 247 L HN 0.248 nan 8.230 nan 0.000 0.433 248 V N -0.063 119.914 119.914 0.103 0.000 2.261 248 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 248 V C 2.561 178.756 176.094 0.167 0.000 1.047 248 V CA 1.797 64.189 62.300 0.153 0.000 1.015 248 V CB -0.617 31.283 31.823 0.129 0.000 0.642 248 V HN 0.417 nan 8.190 nan 0.000 0.446 249 R N -0.337 120.188 120.500 0.041 0.000 2.148 249 R HA -0.173 4.166 4.340 -0.001 0.000 0.227 249 R C 2.392 178.520 176.300 -0.288 0.000 1.103 249 R CA 1.193 57.155 56.100 -0.230 0.000 0.983 249 R CB -0.362 29.814 30.300 -0.206 0.000 0.874 249 R HN 0.621 nan 8.270 nan 0.000 0.451 250 Q N 1.088 120.851 119.800 -0.063 0.000 2.112 250 Q HA -0.222 4.118 4.340 -0.001 0.000 0.206 250 Q C 2.022 178.122 176.000 0.166 0.000 0.987 250 Q CA 1.485 57.301 55.803 0.023 0.000 0.858 250 Q CB -0.085 28.698 28.738 0.075 0.000 0.905 250 Q HN 0.247 nan 8.270 nan 0.000 0.420 251 L N 0.697 122.031 121.223 0.184 0.000 2.127 251 L HA -0.195 4.145 4.340 -0.001 0.000 0.211 251 L C 1.628 178.626 176.870 0.214 0.000 1.089 251 L CA 1.860 56.824 54.840 0.207 0.000 0.757 251 L CB -0.409 41.787 42.059 0.229 0.000 0.899 251 L HN 0.534 nan 8.230 nan 0.000 0.434 252 Y N -3.486 116.877 120.300 0.105 0.000 2.660 252 Y HA 0.495 5.045 4.550 -0.000 0.000 0.254 252 Y C 0.110 176.069 175.900 0.099 0.000 1.176 252 Y CA -1.241 56.904 58.100 0.075 0.000 1.195 252 Y CB -0.692 37.791 38.460 0.039 0.000 1.190 252 Y HN 0.058 nan 8.280 nan 0.000 0.535 253 N N 1.205 119.839 118.700 -0.110 0.000 2.312 253 N HA 0.477 5.217 4.740 -0.001 0.000 0.296 253 N C -3.062 172.457 175.510 0.014 0.000 1.193 253 N CA -2.183 50.810 53.050 -0.094 0.000 0.773 253 N CB 1.607 39.953 38.487 -0.234 0.000 1.435 253 N HN -0.170 nan 8.380 nan 0.000 0.484 254 P HA 0.025 nan 4.420 nan 0.000 0.269 254 P C -0.803 176.459 177.300 -0.063 0.000 1.209 254 P CA -0.163 62.950 63.100 0.022 0.000 0.776 254 P CB 0.533 32.346 31.700 0.188 0.000 0.876 255 V N 4.609 124.401 119.914 -0.203 0.000 2.389 255 V HA 0.041 4.160 4.120 -0.001 0.000 0.264 255 V C 0.938 177.069 176.094 0.060 0.000 1.049 255 V CA 0.103 62.262 62.300 -0.236 0.000 0.932 255 V CB 0.054 31.524 31.823 -0.588 0.000 1.011 255 V HN 0.429 nan 8.190 nan 0.000 0.475 256 Q N 4.921 124.780 119.800 0.100 0.000 3.181 256 Q HA 0.022 4.362 4.340 -0.001 0.000 0.293 256 Q C 1.000 177.090 176.000 0.150 0.000 1.406 256 Q CA -0.078 55.818 55.803 0.154 0.000 1.026 256 Q CB 0.223 28.964 28.738 0.006 0.000 1.630 256 Q HN 0.960 nan 8.270 nan 0.000 0.553 257 W N 1.839 123.164 121.300 0.042 0.000 2.381 257 W HA -0.163 4.497 4.660 -0.000 0.000 0.301 257 W C 0.810 177.375 176.519 0.076 0.000 1.205 257 W CA 1.520 58.900 57.345 0.058 0.000 1.285 257 W CB 0.320 29.871 29.460 0.152 0.000 1.133 257 W HN 0.268 nan 8.180 nan 0.000 0.521 258 T N 1.033 115.665 114.554 0.130 0.000 2.720 258 T HA -0.221 4.128 4.350 -0.001 0.000 0.268 258 T C 1.706 176.343 174.700 -0.105 0.000 1.037 258 T CA 1.838 63.942 62.100 0.007 0.000 1.144 258 T CB -0.255 68.662 68.868 0.082 0.000 0.864 258 T HN 0.130 nan 8.240 nan 0.000 0.444 259 K N 0.727 121.068 120.400 -0.097 0.000 2.155 259 K HA 0.051 4.371 4.320 -0.001 0.000 0.203 259 K C 2.723 179.252 176.600 -0.120 0.000 1.052 259 K CA 0.911 57.137 56.287 -0.102 0.000 0.948 259 K CB -0.042 32.395 32.500 -0.104 0.000 0.728 259 K HN 0.152 nan 8.250 nan 0.000 0.448 260 S N 0.654 116.217 115.700 -0.229 0.000 2.368 260 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 260 S C 2.039 176.449 174.600 -0.316 0.000 1.029 260 S CA 0.932 58.952 58.200 -0.301 0.000 0.988 260 S CB -0.052 62.884 63.200 -0.440 0.000 0.838 260 S HN 0.032 nan 8.310 nan 0.000 0.462 261 V N 1.950 121.568 119.914 -0.493 0.000 2.427 261 V HA -0.136 3.984 4.120 -0.001 0.000 0.248 261 V C 2.243 178.244 176.094 -0.155 0.000 1.051 261 V CA 1.511 63.592 62.300 -0.364 0.000 1.048 261 V CB -0.639 30.945 31.823 -0.398 0.000 0.666 261 V HN 0.482 nan 8.190 nan 0.000 0.456 262 E N -0.508 119.624 120.200 -0.114 0.000 2.110 262 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 262 E C 2.010 178.596 176.600 -0.023 0.000 0.988 262 E CA 1.518 57.883 56.400 -0.059 0.000 0.804 262 E CB -0.213 29.459 29.700 -0.046 0.000 0.745 262 E HN 0.661 nan 8.360 nan 0.000 0.458 263 F N 1.163 121.030 119.950 -0.138 0.000 2.186 263 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 263 F C 1.939 177.678 175.800 -0.101 0.000 1.090 263 F CA 1.063 58.996 58.000 -0.111 0.000 1.307 263 F CB 0.071 39.002 39.000 -0.115 0.000 1.019 263 F HN -0.101 nan 8.300 nan 0.000 0.489 264 I N 0.206 120.819 120.570 0.071 0.000 2.252 264 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 264 I C 2.685 178.745 176.117 -0.095 0.000 1.102 264 I CA 1.158 62.457 61.300 -0.002 0.000 1.385 264 I CB -0.849 37.150 38.000 -0.002 0.000 1.064 264 I HN 0.226 nan 8.210 nan 0.000 0.414 265 A N 0.704 123.467 122.820 -0.094 0.000 1.933 265 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 265 A C 2.501 180.007 177.584 -0.130 0.000 1.175 265 A CA 1.661 53.643 52.037 -0.092 0.000 0.628 265 A CB -0.748 18.207 19.000 -0.074 0.000 0.814 265 A HN 0.425 nan 8.150 nan 0.000 0.444 266 A N -1.070 121.635 122.820 -0.191 0.000 2.070 266 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 266 A C 1.942 179.359 177.584 -0.277 0.000 1.159 266 A CA 1.467 53.362 52.037 -0.237 0.000 0.656 266 A CB -0.304 18.516 19.000 -0.300 0.000 0.800 266 A HN 0.494 nan 8.150 nan 0.000 0.453 267 Q N -1.565 118.048 119.800 -0.312 0.000 2.378 267 Q HA 0.132 4.471 4.340 -0.001 0.000 0.205 267 Q C 1.334 177.248 176.000 -0.143 0.000 0.954 267 Q CA 0.954 56.604 55.803 -0.254 0.000 0.901 267 Q CB -0.061 28.535 28.738 -0.237 0.000 0.981 267 Q HN 1.032 nan 8.270 nan 0.000 0.483 268 G N -0.108 108.623 108.800 -0.114 0.000 2.163 268 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.213 268 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.213 268 G C 0.119 174.993 174.900 -0.044 0.000 0.991 268 G CA 0.070 45.127 45.100 -0.071 0.000 0.653 268 G HN 0.186 nan 8.290 nan 0.000 0.518 269 V N 0.817 120.705 119.914 -0.044 0.000 2.655 269 V HA 0.246 4.366 4.120 -0.001 0.000 0.300 269 V C 1.384 177.486 176.094 0.013 0.000 1.044 269 V CA 1.210 63.506 62.300 -0.007 0.000 1.095 269 V CB 1.391 33.216 31.823 0.003 0.000 0.952 269 V HN 0.500 nan 8.190 nan 0.000 0.485 270 E N 1.791 122.025 120.200 0.056 0.000 2.389 270 E HA 0.139 4.489 4.350 -0.001 0.000 0.199 270 E C -0.063 176.601 176.600 0.106 0.000 0.978 270 E CA 0.131 56.571 56.400 0.068 0.000 0.912 270 E CB 0.625 30.371 29.700 0.077 0.000 0.907 270 E HN 0.806 nan 8.360 nan 0.000 0.494 271 H N -0.370 118.702 119.070 0.004 0.000 2.894 271 H HA 0.404 4.960 4.556 -0.001 0.000 0.367 271 H C -1.589 173.693 175.328 -0.077 0.000 1.144 271 H CA -0.596 55.402 56.048 -0.083 0.000 1.180 271 H CB 1.047 30.699 29.762 -0.184 0.000 1.758 271 H HN -0.149 nan 8.280 nan 0.000 0.541 272 L N 4.904 125.790 121.223 -0.562 0.000 2.313 272 L HA 0.352 4.692 4.340 -0.001 0.000 0.283 272 L C -1.076 175.578 176.870 -0.360 0.000 1.013 272 L CA -0.880 53.809 54.840 -0.251 0.000 0.816 272 L CB 1.123 43.111 42.059 -0.118 0.000 1.236 272 L HN 0.613 nan 8.230 nan 0.000 0.419 273 Y N 1.329 121.648 120.300 0.031 0.000 2.331 273 Y HA 0.222 4.771 4.550 -0.001 0.000 0.338 273 Y C 0.405 176.137 175.900 -0.279 0.000 0.976 273 Y CA -0.655 57.370 58.100 -0.125 0.000 1.137 273 Y CB 1.472 39.778 38.460 -0.257 0.000 1.172 273 Y HN 0.498 nan 8.280 nan 0.000 0.478 274 E N 3.136 123.278 120.200 -0.096 0.000 2.105 274 E HA 0.317 4.667 4.350 -0.001 0.000 0.285 274 E C -1.180 175.226 176.600 -0.324 0.000 1.055 274 E CA -0.301 55.990 56.400 -0.182 0.000 0.843 274 E CB 0.546 30.190 29.700 -0.093 0.000 1.067 274 E HN 0.454 nan 8.360 nan 0.000 0.398 275 V N 5.140 124.726 119.914 -0.546 0.000 2.221 275 V HA 0.576 4.695 4.120 -0.001 0.000 0.258 275 V C 0.541 176.481 176.094 -0.256 0.000 1.179 275 V CA 0.241 62.205 62.300 -0.561 0.000 1.022 275 V CB 0.126 31.383 31.823 -0.943 0.000 1.228 275 V HN 0.784 nan 8.190 nan 0.000 0.487 276 G N 5.178 113.908 108.800 -0.116 0.000 2.322 276 G HA2 0.451 4.410 3.960 -0.001 0.000 0.295 276 G HA3 0.451 4.410 3.960 -0.001 0.000 0.295 276 G C -3.488 171.418 174.900 0.009 0.000 1.369 276 G CA -0.743 44.358 45.100 0.002 0.000 0.821 276 G HN 0.272 nan 8.290 nan 0.000 0.536 277 P HA 0.502 nan 4.420 nan 0.000 0.274 277 P C 0.857 178.155 177.300 -0.003 0.000 1.246 277 P CA 1.377 64.496 63.100 0.033 0.000 0.795 277 P CB 1.042 32.773 31.700 0.051 0.000 1.006 278 G N 1.451 110.247 108.800 -0.007 0.000 2.750 278 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.228 278 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.228 278 G C -0.434 174.449 174.900 -0.028 0.000 1.367 278 G CA -0.111 44.976 45.100 -0.022 0.000 0.871 278 G HN 0.603 nan 8.290 nan 0.000 0.560 279 K N -0.416 119.964 120.400 -0.034 0.000 2.860 279 K HA 0.417 4.737 4.320 -0.001 0.000 0.204 279 K C 1.684 178.259 176.600 -0.042 0.000 1.127 279 K CA 0.065 56.333 56.287 -0.031 0.000 1.050 279 K CB 1.023 33.514 32.500 -0.015 0.000 0.745 279 K HN 0.288 nan 8.250 nan 0.000 0.459 280 V N 1.029 120.902 119.914 -0.069 0.000 2.233 280 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 280 V C 2.058 178.097 176.094 -0.091 0.000 1.050 280 V CA 1.793 64.034 62.300 -0.097 0.000 1.010 280 V CB -0.340 31.388 31.823 -0.158 0.000 0.637 280 V HN 0.400 nan 8.190 nan 0.000 0.444 281 L N -0.394 120.763 121.223 -0.109 0.000 2.083 281 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 281 L C 2.649 179.553 176.870 0.056 0.000 1.083 281 L CA 1.829 56.649 54.840 -0.034 0.000 0.752 281 L CB -1.145 40.895 42.059 -0.031 0.000 0.899 281 L HN 0.379 nan 8.230 nan 0.000 0.433 282 T N -0.026 114.531 114.554 0.006 0.000 2.665 282 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 282 T C 1.840 176.547 174.700 0.011 0.000 1.035 282 T CA 1.595 63.694 62.100 -0.002 0.000 1.151 282 T CB -0.599 68.260 68.868 -0.015 0.000 0.862 282 T HN 0.588 nan 8.240 nan 0.000 0.438 283 G N 0.992 109.797 108.800 0.010 0.000 2.422 283 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.218 283 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.218 283 G C 1.465 176.389 174.900 0.040 0.000 1.140 283 G CA 0.361 45.470 45.100 0.016 0.000 0.775 283 G HN 0.460 nan 8.290 nan 0.000 0.545 284 L N 0.594 121.860 121.223 0.071 0.000 2.217 284 L HA -0.039 4.300 4.340 -0.001 0.000 0.211 284 L C 3.098 180.042 176.870 0.124 0.000 1.107 284 L CA 1.114 56.028 54.840 0.123 0.000 0.783 284 L CB -0.793 41.396 42.059 0.216 0.000 0.919 284 L HN 0.133 nan 8.230 nan 0.000 0.442 285 T N 0.125 114.743 114.554 0.108 0.000 2.597 285 T HA -0.262 4.088 4.350 -0.001 0.000 0.267 285 T C 1.851 176.567 174.700 0.026 0.000 1.053 285 T CA 1.601 63.738 62.100 0.061 0.000 1.165 285 T CB -0.192 68.683 68.868 0.012 0.000 0.863 285 T HN 0.319 nan 8.240 nan 0.000 0.427 286 K N 0.627 121.037 120.400 0.017 0.000 2.209 286 K HA -0.011 4.308 4.320 -0.001 0.000 0.204 286 K C 2.511 179.122 176.600 0.019 0.000 1.048 286 K CA 0.822 57.115 56.287 0.010 0.000 0.940 286 K CB -0.122 32.383 32.500 0.009 0.000 0.729 286 K HN 0.320 nan 8.250 nan 0.000 0.451 287 R N 0.361 120.881 120.500 0.034 0.000 2.189 287 R HA 0.011 4.351 4.340 -0.001 0.000 0.218 287 R C 2.078 178.402 176.300 0.039 0.000 1.074 287 R CA 0.859 56.983 56.100 0.040 0.000 0.991 287 R CB -0.134 30.199 30.300 0.055 0.000 0.883 287 R HN 0.211 nan 8.270 nan 0.000 0.457 288 I N -0.291 120.301 120.570 0.038 0.000 2.385 288 I HA -0.026 4.144 4.170 -0.001 0.000 0.244 288 I C 0.336 176.451 176.117 -0.004 0.000 1.089 288 I CA 0.655 61.968 61.300 0.021 0.000 1.410 288 I CB 0.476 38.483 38.000 0.012 0.000 1.117 288 I HN -0.179 nan 8.210 nan 0.000 0.429 289 V N 2.224 122.131 119.914 -0.011 0.000 2.462 289 V HA 0.088 4.207 4.120 -0.001 0.000 0.288 289 V C -0.395 175.691 176.094 -0.013 0.000 1.020 289 V CA -0.602 61.686 62.300 -0.019 0.000 0.857 289 V CB 1.429 33.231 31.823 -0.035 0.000 1.013 289 V HN 0.342 nan 8.190 nan 0.000 0.431 290 D N 2.227 122.623 120.400 -0.007 0.000 2.378 290 D HA -0.120 4.519 4.640 -0.001 0.000 0.227 290 D C 1.551 177.848 176.300 -0.004 0.000 1.012 290 D CA 1.050 55.048 54.000 -0.003 0.000 0.905 290 D CB 0.054 40.855 40.800 0.002 0.000 0.895 290 D HN 0.617 nan 8.370 nan 0.000 0.532 291 T N -2.336 112.213 114.554 -0.009 0.000 3.100 291 T HA 0.174 4.524 4.350 -0.001 0.000 0.253 291 T C 0.999 175.697 174.700 -0.004 0.000 1.118 291 T CA -0.281 61.815 62.100 -0.006 0.000 1.058 291 T CB -0.088 68.774 68.868 -0.011 0.000 0.953 291 T HN 0.069 nan 8.240 nan 0.000 0.515 292 L N 2.394 123.608 121.223 -0.014 0.000 2.399 292 L HA 0.550 4.889 4.340 -0.001 0.000 0.265 292 L C 0.639 177.495 176.870 -0.023 0.000 1.089 292 L CA -0.889 53.938 54.840 -0.022 0.000 0.802 292 L CB 1.405 43.435 42.059 -0.048 0.000 1.180 292 L HN 0.245 nan 8.230 nan 0.000 0.454 293 T N -0.990 113.546 114.554 -0.030 0.000 2.932 293 T HA 0.883 5.232 4.350 -0.001 0.000 0.289 293 T C -0.630 173.852 174.700 -0.365 0.000 1.039 293 T CA -0.796 61.288 62.100 -0.028 0.000 1.024 293 T CB 2.221 71.199 68.868 0.183 0.000 1.090 293 T HN 0.765 nan 8.240 nan 0.000 0.496 294 A N 1.130 123.732 122.820 -0.363 0.000 2.572 294 A HA 0.934 5.254 4.320 -0.001 0.000 0.295 294 A C -0.404 177.048 177.584 -0.220 0.000 1.072 294 A CA -0.674 51.014 52.037 -0.581 0.000 0.691 294 A CB 1.493 20.334 19.000 -0.265 0.000 1.291 294 A HN 1.856 nan 8.150 nan 0.000 0.404 295 S N -0.395 115.227 115.700 -0.129 0.000 2.565 295 S HA 0.860 5.330 4.470 -0.001 0.000 0.269 295 S C -0.457 174.210 174.600 0.111 0.000 1.153 295 S CA -0.150 58.114 58.200 0.107 0.000 0.835 295 S CB 1.244 64.609 63.200 0.274 0.000 1.122 295 S HN 2.316 nan 8.310 nan 0.000 0.462 296 A N 0.800 123.669 122.820 0.081 0.000 2.306 296 A HA 0.805 5.125 4.320 -0.001 0.000 0.330 296 A C -0.156 177.441 177.584 0.021 0.000 1.146 296 A CA -0.908 51.145 52.037 0.026 0.000 0.827 296 A CB 0.464 19.464 19.000 0.001 0.000 1.178 296 A HN 0.923 nan 8.150 nan 0.000 0.490 297 L N 1.827 123.008 121.223 -0.070 0.000 3.108 297 L HA 0.179 4.519 4.340 -0.001 0.000 0.251 297 L C 0.534 177.374 176.870 -0.050 0.000 1.315 297 L CA -0.162 54.613 54.840 -0.109 0.000 1.048 297 L CB -0.313 41.555 42.059 -0.318 0.000 1.432 297 L HN 0.926 nan 8.230 nan 0.000 0.543 298 N N -1.889 116.810 118.700 -0.002 0.000 2.197 298 N HA 0.041 4.781 4.740 -0.001 0.000 0.201 298 N C 0.074 175.622 175.510 0.063 0.000 1.148 298 N CA -0.253 52.819 53.050 0.037 0.000 0.883 298 N CB 0.481 38.988 38.487 0.033 0.000 1.012 298 N HN 0.224 nan 8.380 nan 0.000 0.507 299 E N 0.579 120.813 120.200 0.057 0.000 2.166 299 E HA 0.252 4.602 4.350 -0.001 0.000 0.275 299 E C -1.875 174.773 176.600 0.081 0.000 0.941 299 E CA -2.314 54.124 56.400 0.063 0.000 0.784 299 E CB 1.907 31.635 29.700 0.046 0.000 1.115 299 E HN -0.049 nan 8.360 nan 0.000 0.399 300 P HA -0.307 nan 4.420 nan 0.000 0.217 300 P C 1.041 178.389 177.300 0.081 0.000 1.162 300 P CA 1.824 64.983 63.100 0.098 0.000 0.901 300 P CB 0.204 31.925 31.700 0.034 0.000 0.793 301 A N -0.620 122.230 122.820 0.051 0.000 1.933 301 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 301 A C 2.311 179.927 177.584 0.054 0.000 1.175 301 A CA 2.132 54.195 52.037 0.043 0.000 0.628 301 A CB -1.540 17.478 19.000 0.030 0.000 0.814 301 A HN 0.214 nan 8.150 nan 0.000 0.444 302 A N -0.431 122.425 122.820 0.060 0.000 1.898 302 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 302 A C 2.211 179.839 177.584 0.073 0.000 1.181 302 A CA 1.489 53.566 52.037 0.067 0.000 0.620 302 A CB -0.586 18.452 19.000 0.064 0.000 0.819 302 A HN 0.638 nan 8.150 nan 0.000 0.442 303 L N -0.787 120.486 121.223 0.083 0.000 2.056 303 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 303 L C 2.674 179.608 176.870 0.107 0.000 1.078 303 L CA 1.889 56.795 54.840 0.109 0.000 0.749 303 L CB -0.309 41.831 42.059 0.135 0.000 0.901 303 L HN 0.396 nan 8.230 nan 0.000 0.433 304 S N -0.394 115.362 115.700 0.093 0.000 2.359 304 S HA -0.242 4.227 4.470 -0.001 0.000 0.224 304 S C 2.135 176.755 174.600 0.034 0.000 1.035 304 S CA 1.436 59.672 58.200 0.059 0.000 1.018 304 S CB -0.393 62.840 63.200 0.054 0.000 0.876 304 S HN 0.644 nan 8.310 nan 0.000 0.448 305 A N 1.278 124.125 122.820 0.046 0.000 1.902 305 A HA 0.148 4.467 4.320 -0.001 0.000 0.217 305 A C 2.456 180.071 177.584 0.051 0.000 1.181 305 A CA 1.956 54.019 52.037 0.042 0.000 0.623 305 A CB -1.364 17.666 19.000 0.049 0.000 0.818 305 A HN 0.794 nan 8.150 nan 0.000 0.443 306 A N -0.411 122.452 122.820 0.072 0.000 1.972 306 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 306 A C 2.125 179.763 177.584 0.089 0.000 1.169 306 A CA 1.391 53.483 52.037 0.090 0.000 0.635 306 A CB -0.535 18.453 19.000 -0.019 0.000 0.810 306 A HN 0.485 nan 8.150 nan 0.000 0.446 307 L N -0.378 120.839 121.223 -0.011 0.000 2.093 307 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 307 L C 0.652 177.472 176.870 -0.084 0.000 1.085 307 L CA 0.795 55.522 54.840 -0.188 0.000 0.755 307 L CB -0.705 41.187 42.059 -0.277 0.000 0.904 307 L HN 0.178 nan 8.230 nan 0.000 0.435 308 T N 2.172 116.707 114.554 -0.031 0.000 2.743 308 T HA 0.343 4.692 4.350 -0.001 0.000 0.290 308 T C -0.128 174.582 174.700 0.018 0.000 0.908 308 T CA 0.079 62.172 62.100 -0.011 0.000 1.092 308 T CB 0.504 69.370 68.868 -0.004 0.000 0.882 308 T HN 0.242 nan 8.240 nan 0.000 0.531 309 Q N 0.000 119.815 119.800 0.025 0.000 2.315 309 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 309 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 309 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 309 Q HN 0.000 nan 8.270 nan 0.000 0.481