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 1pk8_1_E DATA FIRST_RESID 112 DATA SEQUENCE AARVLLVIDE PHTDWAKYFK GKKIHGEIDI KVEQAEFSDL NLVAHANGGF DATA SEQUENCE SVDMEXXXXX XXXVRSLKPD FVLIRQHAFS MARNGDYRSL VIGLQYAGIP DATA SEQUENCE SVNSLHSVYN FCDKPWVFAQ MVRLHKKLGT EEFPLIDQTF YPNHKEMLSS DATA SEQUENCE TTYPVVVKMG HAHSGMGKVK VDNQHDFQDI ASVVALTKTY ATAEPFIDAK DATA SEQUENCE YDVRVQKIGQ NYKAYMRTXX XXXWKTXXXX XXLEQIAMSD RYKLWVDTCS DATA SEQUENCE EIFGGLDICA VEALHGKDGR DHIIEVVGSS MPLIGDHQDE DKQLIVELVV DATA SEQUENCE NKMTQ 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 112 A HA 0.000 nan 4.320 nan 0.000 0.244 112 A C 0.000 177.595 177.584 0.019 0.000 1.274 112 A CA 0.000 52.047 52.037 0.016 0.000 0.836 112 A CB 0.000 19.009 19.000 0.016 0.000 0.831 113 A N 1.412 124.241 122.820 0.015 0.000 2.406 113 A HA 0.679 4.999 4.320 -0.000 0.000 0.243 113 A C 0.471 178.062 177.584 0.012 0.000 1.082 113 A CA 0.135 52.180 52.037 0.012 0.000 0.786 113 A CB 0.135 19.139 19.000 0.007 0.000 1.029 113 A HN 0.900 nan 8.150 nan 0.000 0.495 114 R N -0.159 120.344 120.500 0.004 0.000 2.368 114 R HA 0.535 4.875 4.340 -0.000 0.000 0.302 114 R C -1.108 175.184 176.300 -0.013 0.000 1.002 114 R CA -0.313 55.789 56.100 0.003 0.000 0.929 114 R CB 1.359 31.651 30.300 -0.013 0.000 1.073 114 R HN 0.414 nan 8.270 nan 0.000 0.464 115 V N 5.482 125.401 119.914 0.008 0.000 2.350 115 V HA 0.347 4.467 4.120 -0.000 0.000 0.276 115 V C -0.717 175.376 176.094 -0.001 0.000 1.028 115 V CA -0.810 61.489 62.300 -0.002 0.000 0.860 115 V CB 1.262 33.096 31.823 0.019 0.000 0.990 115 V HN 0.520 nan 8.190 nan 0.000 0.453 116 L N 7.071 128.252 121.223 -0.070 0.000 2.280 116 L HA 0.619 4.959 4.340 -0.000 0.000 0.287 116 L C -0.719 176.099 176.870 -0.088 0.000 1.023 116 L CA -0.348 54.434 54.840 -0.096 0.000 0.819 116 L CB 1.350 43.220 42.059 -0.315 0.000 1.212 116 L HN 0.614 nan 8.230 nan 0.000 0.420 117 L N 6.923 128.122 121.223 -0.040 0.000 2.260 117 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 117 L C -0.961 175.843 176.870 -0.109 0.000 1.057 117 L CA 0.034 54.839 54.840 -0.058 0.000 0.811 117 L CB 1.234 43.274 42.059 -0.032 0.000 1.184 117 L HN 0.411 nan 8.230 nan 0.000 0.429 118 V N 7.275 127.111 119.914 -0.130 0.000 2.370 118 V HA 0.380 4.500 4.120 -0.000 0.000 0.279 118 V C 0.348 176.327 176.094 -0.192 0.000 1.029 118 V CA -0.394 61.781 62.300 -0.208 0.000 0.870 118 V CB 1.303 32.962 31.823 -0.272 0.000 0.984 118 V HN 0.607 nan 8.190 nan 0.000 0.451 119 I N 5.052 125.457 120.570 -0.276 0.000 2.287 119 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 119 I C -0.455 175.493 176.117 -0.282 0.000 1.069 119 I CA 0.274 61.348 61.300 -0.377 0.000 1.237 119 I CB 0.807 38.373 38.000 -0.723 0.000 1.418 119 I HN 0.625 nan 8.210 nan 0.000 0.481 120 D N 4.806 125.128 120.400 -0.130 0.000 2.648 120 D HA 0.156 4.796 4.640 -0.000 0.000 0.244 120 D C -0.824 175.518 176.300 0.069 0.000 1.244 120 D CA -0.569 53.438 54.000 0.012 0.000 0.772 120 D CB 1.572 42.476 40.800 0.173 0.000 1.379 120 D HN 0.534 nan 8.370 nan 0.000 0.428 121 E N 1.478 121.737 120.200 0.099 0.000 2.422 121 E HA 0.160 4.510 4.350 -0.000 0.000 0.260 121 E C -1.585 175.095 176.600 0.133 0.000 1.108 121 E CA -1.058 55.406 56.400 0.107 0.000 0.943 121 E CB 0.592 30.366 29.700 0.123 0.000 0.961 121 E HN 0.229 nan 8.360 nan 0.000 0.443 122 P HA -0.211 nan 4.420 nan 0.000 0.225 122 P C 0.946 178.279 177.300 0.056 0.000 1.148 122 P CA 1.240 64.384 63.100 0.073 0.000 0.779 122 P CB -0.031 31.688 31.700 0.032 0.000 0.780 123 H N 0.088 119.178 119.070 0.033 0.000 2.518 123 H HA 0.019 4.575 4.556 -0.000 0.000 0.292 123 H C -0.049 175.265 175.328 -0.024 0.000 1.068 123 H CA 1.062 57.114 56.048 0.008 0.000 1.275 123 H CB 0.010 29.778 29.762 0.010 0.000 1.375 123 H HN 0.093 nan 8.280 nan 0.000 0.563 124 T N 0.803 115.401 114.554 0.073 0.000 2.792 124 T HA 0.075 4.425 4.350 -0.000 0.000 0.280 124 T C -0.702 173.912 174.700 -0.142 0.000 0.990 124 T CA -0.728 61.303 62.100 -0.114 0.000 0.960 124 T CB 1.883 70.539 68.868 -0.352 0.000 0.939 124 T HN 0.116 nan 8.240 nan 0.000 0.439 125 D N 2.191 122.519 120.400 -0.120 0.000 2.479 125 D HA 0.232 4.872 4.640 -0.000 0.000 0.218 125 D C 0.232 176.556 176.300 0.039 0.000 1.131 125 D CA -0.617 53.368 54.000 -0.025 0.000 0.916 125 D CB 0.276 41.046 40.800 -0.050 0.000 1.022 125 D HN 0.578 nan 8.370 nan 0.000 0.515 126 W N 2.881 124.327 121.300 0.244 0.000 2.467 126 W HA 0.024 4.684 4.660 -0.000 0.000 0.275 126 W C 2.284 179.024 176.519 0.368 0.000 1.239 126 W CA 0.488 58.044 57.345 0.352 0.000 1.266 126 W CB 0.008 29.676 29.460 0.347 0.000 1.112 126 W HN 0.543 nan 8.180 nan 0.000 0.576 127 A N 0.549 123.613 122.820 0.406 0.000 2.019 127 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 127 A C 2.009 179.711 177.584 0.197 0.000 1.164 127 A CA 1.819 54.024 52.037 0.279 0.000 0.644 127 A CB -0.624 18.471 19.000 0.159 0.000 0.805 127 A HN 0.337 nan 8.150 nan 0.000 0.449 128 K N -1.548 118.911 120.400 0.099 0.000 2.021 128 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 128 K C 1.731 178.282 176.600 -0.082 0.000 1.047 128 K CA 1.351 57.598 56.287 -0.066 0.000 0.943 128 K CB -0.366 31.985 32.500 -0.249 0.000 0.725 128 K HN 0.415 nan 8.250 nan 0.000 0.439 129 Y N -0.123 120.178 120.300 0.002 0.000 2.274 129 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 129 Y C 1.908 177.761 175.900 -0.078 0.000 1.145 129 Y CA 1.290 59.343 58.100 -0.080 0.000 1.203 129 Y CB -0.180 38.173 38.460 -0.178 0.000 0.984 129 Y HN 0.049 nan 8.280 nan 0.000 0.533 130 F N 0.156 120.264 119.950 0.265 0.000 2.664 130 F HA 0.076 4.603 4.527 0.000 0.000 0.296 130 F C 1.285 177.141 175.800 0.094 0.000 1.125 130 F CA 0.035 58.138 58.000 0.172 0.000 1.444 130 F CB -0.262 38.836 39.000 0.164 0.000 1.114 130 F HN -0.270 nan 8.300 nan 0.000 0.576 131 K N 0.382 120.918 120.400 0.226 0.000 2.543 131 K HA 0.085 4.405 4.320 -0.000 0.000 0.279 131 K C 1.364 178.022 176.600 0.097 0.000 1.001 131 K CA 1.082 57.444 56.287 0.125 0.000 1.088 131 K CB -0.094 32.441 32.500 0.058 0.000 0.863 131 K HN 0.447 nan 8.250 nan 0.000 0.488 132 G N 3.163 112.012 108.800 0.082 0.000 2.284 132 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.261 132 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.261 132 G C -0.286 174.658 174.900 0.073 0.000 0.997 132 G CA 0.250 45.388 45.100 0.062 0.000 0.621 132 G HN 0.565 nan 8.290 nan 0.000 0.534 133 K N 1.392 121.858 120.400 0.110 0.000 2.412 133 K HA 0.468 4.788 4.320 -0.000 0.000 0.281 133 K C 0.405 177.058 176.600 0.088 0.000 1.027 133 K CA 0.459 56.814 56.287 0.113 0.000 0.989 133 K CB 0.948 33.565 32.500 0.195 0.000 0.935 133 K HN 0.548 nan 8.250 nan 0.000 0.475 134 K N 2.371 122.805 120.400 0.057 0.000 2.422 134 K HA 0.464 4.784 4.320 -0.000 0.000 0.251 134 K C -0.069 176.540 176.600 0.014 0.000 0.933 134 K CA -0.705 55.605 56.287 0.038 0.000 0.798 134 K CB 1.821 34.346 32.500 0.042 0.000 1.238 134 K HN 0.367 nan 8.250 nan 0.000 0.428 135 I N 3.852 124.419 120.570 -0.005 0.000 2.471 135 I HA 0.013 4.183 4.170 -0.000 0.000 0.286 135 I C 0.611 176.731 176.117 0.006 0.000 1.079 135 I CA 0.513 61.766 61.300 -0.077 0.000 1.398 135 I CB -0.253 37.696 38.000 -0.085 0.000 1.403 135 I HN 0.794 nan 8.210 nan 0.000 0.530 136 H N 4.154 123.225 119.070 0.001 0.000 1.452 136 H HA -0.225 4.331 4.556 -0.000 0.000 0.090 136 H C 1.187 176.519 175.328 0.008 0.000 0.623 136 H CA 1.473 57.524 56.048 0.004 0.000 1.901 136 H CB -1.250 28.514 29.762 0.003 0.000 2.257 136 H HN 0.805 nan 8.280 nan 0.000 0.961 137 G N -0.319 108.585 108.800 0.174 0.000 4.908 137 G HA2 0.359 4.319 3.960 -0.000 0.000 0.267 137 G HA3 0.359 4.319 3.960 -0.000 0.000 0.267 137 G C 0.382 175.321 174.900 0.066 0.000 0.958 137 G CA 0.604 45.756 45.100 0.088 0.000 0.743 137 G HN 0.580 nan 8.290 nan 0.000 0.410 138 E N -0.265 119.981 120.200 0.076 0.000 2.820 138 E HA 0.090 4.440 4.350 -0.000 0.000 0.210 138 E C 0.422 177.051 176.600 0.050 0.000 1.005 138 E CA -0.007 56.423 56.400 0.051 0.000 1.678 138 E CB -0.199 29.523 29.700 0.037 0.000 2.013 138 E HN 0.320 nan 8.360 nan 0.000 1.011 139 I N 3.973 124.584 120.570 0.068 0.000 2.588 139 I HA 0.138 4.308 4.170 -0.000 0.000 0.283 139 I C 0.234 176.374 176.117 0.039 0.000 1.119 139 I CA -0.092 61.241 61.300 0.055 0.000 1.419 139 I CB 0.359 38.404 38.000 0.076 0.000 1.394 139 I HN -0.044 nan 8.210 nan 0.000 0.562 140 D N 6.408 126.824 120.400 0.028 0.000 2.432 140 D HA 0.579 5.219 4.640 -0.000 0.000 0.258 140 D C -0.235 176.069 176.300 0.006 0.000 1.146 140 D CA -0.165 53.848 54.000 0.022 0.000 1.015 140 D CB 2.082 42.895 40.800 0.022 0.000 1.107 140 D HN 0.276 nan 8.370 nan 0.000 0.529 141 I N 0.691 121.261 120.570 0.000 0.000 2.447 141 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 141 I C -0.328 175.768 176.117 -0.034 0.000 1.023 141 I CA -0.958 60.318 61.300 -0.041 0.000 1.083 141 I CB 1.854 39.801 38.000 -0.088 0.000 1.245 141 I HN -0.041 nan 8.210 nan 0.000 0.434 142 K N 5.938 126.314 120.400 -0.040 0.000 2.211 142 K HA 0.519 4.839 4.320 -0.000 0.000 0.275 142 K C -1.176 175.394 176.600 -0.051 0.000 1.024 142 K CA -0.386 55.888 56.287 -0.023 0.000 0.887 142 K CB 1.332 33.826 32.500 -0.010 0.000 1.084 142 K HN 0.380 nan 8.250 nan 0.000 0.463 143 V N 4.834 124.734 119.914 -0.023 0.000 2.407 143 V HA 0.351 4.471 4.120 -0.000 0.000 0.278 143 V C -0.269 175.832 176.094 0.012 0.000 1.037 143 V CA -0.633 61.652 62.300 -0.024 0.000 0.900 143 V CB 1.260 33.124 31.823 0.068 0.000 0.983 143 V HN 0.711 nan 8.190 nan 0.000 0.459 144 E N 4.155 124.352 120.200 -0.006 0.000 2.165 144 E HA 0.425 4.775 4.350 -0.000 0.000 0.266 144 E C -0.827 175.778 176.600 0.008 0.000 0.889 144 E CA -0.378 56.026 56.400 0.006 0.000 0.756 144 E CB 2.457 32.154 29.700 -0.006 0.000 1.131 144 E HN 0.714 nan 8.360 nan 0.000 0.411 145 Q N 1.548 121.368 119.800 0.033 0.000 2.337 145 Q HA 0.725 5.065 4.340 -0.000 0.000 0.270 145 Q C -1.699 174.310 176.000 0.015 0.000 1.043 145 Q CA -0.656 55.171 55.803 0.041 0.000 0.794 145 Q CB 1.800 30.619 28.738 0.135 0.000 1.281 145 Q HN 0.612 nan 8.270 nan 0.000 0.446 146 A N 3.372 126.174 122.820 -0.030 0.000 2.608 146 A HA 0.468 4.788 4.320 -0.000 0.000 0.292 146 A C -1.466 176.054 177.584 -0.107 0.000 1.066 146 A CA -0.772 51.239 52.037 -0.043 0.000 0.676 146 A CB 1.588 20.565 19.000 -0.039 0.000 1.277 146 A HN 0.766 nan 8.150 nan 0.000 0.413 147 E N 0.077 120.228 120.200 -0.083 0.000 2.319 147 E HA 0.368 4.718 4.350 -0.000 0.000 0.268 147 E C -0.039 176.454 176.600 -0.178 0.000 1.050 147 E CA -0.556 55.768 56.400 -0.126 0.000 0.878 147 E CB 0.493 30.176 29.700 -0.029 0.000 1.066 147 E HN 0.516 nan 8.360 nan 0.000 0.406 148 F N 1.125 120.883 119.950 -0.320 0.000 2.147 148 F HA -0.257 4.270 4.527 -0.000 0.000 0.301 148 F C 2.644 178.090 175.800 -0.590 0.000 1.084 148 F CA 1.816 59.435 58.000 -0.634 0.000 1.268 148 F CB -0.608 37.587 39.000 -1.342 0.000 1.009 148 F HN 0.427 nan 8.300 nan 0.000 0.486 149 S N -1.525 114.063 115.700 -0.187 0.000 2.500 149 S HA -0.121 4.349 4.470 -0.000 0.000 0.239 149 S C 0.945 175.601 174.600 0.093 0.000 0.989 149 S CA 1.289 59.549 58.200 0.099 0.000 0.951 149 S CB -0.323 62.988 63.200 0.184 0.000 0.759 149 S HN 0.348 nan 8.310 nan 0.000 0.523 150 D N 0.851 121.273 120.400 0.036 0.000 2.593 150 D HA 0.418 5.058 4.640 -0.000 0.000 0.241 150 D C -0.360 175.961 176.300 0.035 0.000 1.257 150 D CA -0.008 54.016 54.000 0.040 0.000 0.828 150 D CB 0.526 41.340 40.800 0.024 0.000 1.049 150 D HN 0.391 nan 8.370 nan 0.000 0.490 151 L N 0.106 121.360 121.223 0.052 0.000 2.354 151 L HA 0.520 4.860 4.340 -0.000 0.000 0.264 151 L C -0.097 176.831 176.870 0.096 0.000 1.008 151 L CA -0.716 54.161 54.840 0.062 0.000 0.819 151 L CB 2.356 44.446 42.059 0.052 0.000 1.339 151 L HN -0.204 nan 8.230 nan 0.000 0.420 152 N N 0.863 119.612 118.700 0.082 0.000 3.116 152 N HA 0.795 5.535 4.740 -0.000 0.000 0.244 152 N C -1.954 173.597 175.510 0.068 0.000 1.485 152 N CA -0.353 52.744 53.050 0.079 0.000 0.884 152 N CB 2.332 40.856 38.487 0.061 0.000 1.415 152 N HN 0.496 nan 8.380 nan 0.000 0.524 153 L N -2.196 119.059 121.223 0.054 0.000 2.999 153 L HA 0.811 5.151 4.340 -0.000 0.000 0.274 153 L C -1.574 175.305 176.870 0.015 0.000 1.044 153 L CA -0.947 53.928 54.840 0.058 0.000 0.943 153 L CB 1.059 43.178 42.059 0.102 0.000 1.522 153 L HN 0.168 nan 8.230 nan 0.000 0.400 154 V N -0.171 119.753 119.914 0.016 0.000 2.668 154 V HA 0.975 5.095 4.120 -0.000 0.000 0.304 154 V C -1.037 175.012 176.094 -0.075 0.000 1.071 154 V CA 0.434 62.685 62.300 -0.081 0.000 0.894 154 V CB 1.505 33.284 31.823 -0.073 0.000 1.008 154 V HN 1.533 nan 8.190 nan 0.000 0.425 155 A N 5.804 128.503 122.820 -0.202 0.000 2.386 155 A HA 0.919 5.239 4.320 -0.000 0.000 0.311 155 A C -1.010 176.460 177.584 -0.189 0.000 1.068 155 A CA -0.593 51.412 52.037 -0.054 0.000 0.743 155 A CB 1.383 20.419 19.000 0.060 0.000 1.258 155 A HN 0.971 nan 8.150 nan 0.000 0.429 156 H N 1.174 120.393 119.070 0.248 0.000 2.529 156 H HA 0.515 5.071 4.556 -0.000 0.000 0.348 156 H C 1.132 176.616 175.328 0.260 0.000 1.152 156 H CA 0.082 56.274 56.048 0.239 0.000 1.202 156 H CB 2.215 32.067 29.762 0.150 0.000 1.562 156 H HN 0.776 nan 8.280 nan 0.000 0.515 157 A N 2.789 125.814 122.820 0.342 0.000 1.972 157 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 157 A C 1.764 179.399 177.584 0.084 0.000 1.169 157 A CA 1.708 53.812 52.037 0.112 0.000 0.635 157 A CB -0.637 18.402 19.000 0.066 0.000 0.810 157 A HN 0.816 nan 8.150 nan 0.000 0.446 158 N N -0.964 117.814 118.700 0.130 0.000 2.609 158 N HA 0.228 4.968 4.740 -0.000 0.000 0.190 158 N C 1.005 176.571 175.510 0.094 0.000 1.157 158 N CA 1.528 54.627 53.050 0.082 0.000 0.918 158 N CB -0.312 38.209 38.487 0.056 0.000 0.978 158 N HN 0.773 nan 8.380 nan 0.000 0.448 159 G N -2.181 106.702 108.800 0.137 0.000 2.254 159 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.225 159 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.225 159 G C 0.395 175.458 174.900 0.272 0.000 1.003 159 G CA -0.138 45.054 45.100 0.152 0.000 0.622 159 G HN 0.780 nan 8.290 nan 0.000 0.507 160 G N 0.501 109.464 108.800 0.272 0.000 2.483 160 G HA2 0.706 4.666 3.960 -0.000 0.000 0.248 160 G HA3 0.706 4.666 3.960 -0.000 0.000 0.248 160 G C -0.313 174.908 174.900 0.536 0.000 1.248 160 G CA 0.529 45.816 45.100 0.311 0.000 0.838 160 G HN 1.675 nan 8.290 nan 0.000 0.566 161 F N -0.599 119.458 119.950 0.180 0.000 2.741 161 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 161 F C -0.834 175.018 175.800 0.086 0.000 1.149 161 F CA -1.498 56.583 58.000 0.136 0.000 0.930 161 F CB 1.573 40.624 39.000 0.086 0.000 1.312 161 F HN 0.680 nan 8.300 nan 0.000 0.450 162 S N 1.517 117.210 115.700 -0.011 0.000 2.543 162 S HA 0.762 5.232 4.470 -0.000 0.000 0.271 162 S C -2.192 172.433 174.600 0.041 0.000 1.148 162 S CA -0.500 57.621 58.200 -0.132 0.000 0.914 162 S CB 1.588 64.749 63.200 -0.065 0.000 1.096 162 S HN 0.878 nan 8.310 nan 0.000 0.471 163 V N 4.378 124.305 119.914 0.023 0.000 2.435 163 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 163 V C -0.734 175.377 176.094 0.028 0.000 1.030 163 V CA -0.650 61.694 62.300 0.075 0.000 0.881 163 V CB 1.792 33.681 31.823 0.109 0.000 0.983 163 V HN 0.869 nan 8.190 nan 0.000 0.445 164 D N 5.364 125.785 120.400 0.034 0.000 2.381 164 D HA 0.359 4.999 4.640 -0.000 0.000 0.235 164 D C -0.425 175.890 176.300 0.025 0.000 1.068 164 D CA -0.160 53.853 54.000 0.023 0.000 0.832 164 D CB 2.173 42.988 40.800 0.024 0.000 1.101 164 D HN 0.422 nan 8.370 nan 0.000 0.515 165 M N 2.601 122.211 119.600 0.016 0.000 2.205 165 M HA 0.211 4.691 4.480 -0.000 0.000 0.344 165 M C -0.076 176.233 176.300 0.015 0.000 1.085 165 M CA -0.479 54.829 55.300 0.013 0.000 1.001 165 M CB 1.884 34.487 32.600 0.005 0.000 1.626 165 M HN 0.304 nan 8.290 nan 0.000 0.442 176 R N 2.224 122.727 120.500 0.005 0.000 2.460 176 R HA 0.878 5.218 4.340 -0.000 0.000 0.303 176 R C 0.028 176.326 176.300 -0.003 0.000 0.968 176 R CA -0.353 55.746 56.100 -0.000 0.000 0.889 176 R CB 2.060 32.359 30.300 -0.000 0.000 1.123 176 R HN 0.647 nan 8.270 nan 0.000 0.455 177 S N 3.778 119.471 115.700 -0.012 0.000 2.651 177 S HA 0.742 5.212 4.470 -0.000 0.000 0.291 177 S C 0.095 174.674 174.600 -0.035 0.000 1.141 177 S CA -0.846 57.341 58.200 -0.022 0.000 1.027 177 S CB 0.990 64.172 63.200 -0.030 0.000 1.043 177 S HN 0.699 nan 8.310 nan 0.000 0.530 178 L N -1.811 119.383 121.223 -0.049 0.000 2.630 178 L HA 0.717 5.057 4.340 -0.000 0.000 0.258 178 L C -1.090 175.706 176.870 -0.123 0.000 1.072 178 L CA -1.174 53.630 54.840 -0.061 0.000 0.885 178 L CB 1.916 43.961 42.059 -0.023 0.000 1.502 178 L HN 0.684 nan 8.230 nan 0.000 0.406 179 K N 1.277 121.598 120.400 -0.131 0.000 2.701 179 K HA 0.498 4.818 4.320 -0.000 0.000 0.212 179 K C -2.683 173.942 176.600 0.041 0.000 1.035 179 K CA -1.491 54.645 56.287 -0.250 0.000 1.048 179 K CB 1.675 33.930 32.500 -0.409 0.000 1.234 179 K HN 0.400 nan 8.250 nan 0.000 0.540 180 P HA 0.082 nan 4.420 nan 0.000 0.272 180 P C -0.254 177.197 177.300 0.253 0.000 1.223 180 P CA -0.147 63.061 63.100 0.180 0.000 0.784 180 P CB 0.837 32.618 31.700 0.136 0.000 0.923 181 D N 0.351 120.855 120.400 0.172 0.000 2.392 181 D HA 0.148 4.788 4.640 -0.000 0.000 0.206 181 D C -0.072 176.348 176.300 0.199 0.000 1.046 181 D CA 0.858 54.964 54.000 0.176 0.000 0.865 181 D CB 0.355 41.241 40.800 0.144 0.000 0.969 181 D HN 0.251 nan 8.370 nan 0.000 0.509 182 F N 0.510 120.450 119.950 -0.017 0.000 2.665 182 F HA 0.326 4.853 4.527 -0.000 0.000 0.308 182 F C -1.602 174.153 175.800 -0.076 0.000 1.112 182 F CA -0.858 57.111 58.000 -0.053 0.000 0.972 182 F CB 1.731 40.686 39.000 -0.074 0.000 1.295 182 F HN -0.422 nan 8.300 nan 0.000 0.440 183 V N 4.706 124.505 119.914 -0.192 0.000 2.735 183 V HA 0.570 4.690 4.120 -0.000 0.000 0.310 183 V C -1.461 174.600 176.094 -0.055 0.000 1.061 183 V CA -0.815 61.428 62.300 -0.096 0.000 0.913 183 V CB 1.950 33.683 31.823 -0.151 0.000 1.005 183 V HN 0.609 nan 8.190 nan 0.000 0.428 184 L N 5.789 126.974 121.223 -0.064 0.000 2.316 184 L HA 0.636 4.976 4.340 -0.000 0.000 0.280 184 L C -0.673 176.086 176.870 -0.186 0.000 1.006 184 L CA 0.103 54.881 54.840 -0.103 0.000 0.836 184 L CB 1.050 42.993 42.059 -0.193 0.000 1.221 184 L HN 0.557 nan 8.230 nan 0.000 0.418 185 I N 6.026 126.511 120.570 -0.141 0.000 2.306 185 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 185 I C 0.637 176.679 176.117 -0.125 0.000 1.036 185 I CA -0.433 60.783 61.300 -0.140 0.000 1.221 185 I CB 0.699 38.686 38.000 -0.023 0.000 1.385 185 I HN 0.578 nan 8.210 nan 0.000 0.472 186 R N 4.505 124.913 120.500 -0.154 0.000 2.432 186 R HA 0.278 4.618 4.340 -0.000 0.000 0.260 186 R C 0.018 176.270 176.300 -0.080 0.000 0.935 186 R CA 0.068 56.110 56.100 -0.098 0.000 1.080 186 R CB 0.534 30.805 30.300 -0.049 0.000 1.155 186 R HN 0.642 nan 8.270 nan 0.000 0.531 187 Q N -0.138 119.630 119.800 -0.053 0.000 2.359 187 Q HA 0.312 4.652 4.340 -0.000 0.000 0.275 187 Q C -0.627 175.466 176.000 0.156 0.000 1.082 187 Q CA -0.899 54.929 55.803 0.042 0.000 0.849 187 Q CB 2.037 30.859 28.738 0.139 0.000 1.377 187 Q HN 0.162 nan 8.270 nan 0.000 0.452 188 H N 0.377 119.571 119.070 0.207 0.000 2.848 188 H HA 0.096 4.652 4.556 -0.000 0.000 0.317 188 H C 0.318 175.812 175.328 0.276 0.000 1.046 188 H CA 0.283 56.415 56.048 0.139 0.000 1.470 188 H CB 1.367 31.044 29.762 -0.143 0.000 1.483 188 H HN 0.831 nan 8.280 nan 0.000 0.548 189 A N 4.279 127.289 122.820 0.317 0.000 2.123 189 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 189 A C 0.177 177.873 177.584 0.187 0.000 1.152 189 A CA 0.495 52.533 52.037 0.002 0.000 0.728 189 A CB 0.186 19.198 19.000 0.020 0.000 0.814 189 A HN 0.451 nan 8.150 nan 0.000 0.464 190 F N -1.161 118.882 119.950 0.154 0.000 2.608 190 F HA 0.610 5.137 4.527 -0.000 0.000 0.309 190 F C -0.624 175.376 175.800 0.333 0.000 1.103 190 F CA -0.862 57.191 58.000 0.087 0.000 0.954 190 F CB 1.908 40.848 39.000 -0.099 0.000 1.267 190 F HN -0.139 nan 8.300 nan 0.000 0.444 191 S N 5.595 120.924 115.700 -0.619 0.000 2.543 191 S HA 0.424 4.894 4.470 -0.000 0.000 0.271 191 S C -0.061 174.058 174.600 -0.801 0.000 1.148 191 S CA -0.657 57.275 58.200 -0.446 0.000 0.914 191 S CB 1.385 64.528 63.200 -0.096 0.000 1.096 191 S HN 0.773 nan 8.310 nan 0.000 0.471 192 M N 2.971 122.214 119.600 -0.596 0.000 2.618 192 M HA 0.210 4.690 4.480 -0.000 0.000 0.240 192 M C 0.912 177.050 176.300 -0.269 0.000 1.123 192 M CA 0.159 55.190 55.300 -0.449 0.000 1.060 192 M CB -0.410 32.015 32.600 -0.292 0.000 1.535 192 M HN 0.694 nan 8.290 nan 0.000 0.507 193 A N 0.951 123.631 122.820 -0.234 0.000 2.313 193 A HA 0.366 4.686 4.320 -0.000 0.000 0.261 193 A C 0.236 177.736 177.584 -0.141 0.000 1.090 193 A CA -0.432 51.516 52.037 -0.147 0.000 0.807 193 A CB 0.337 19.275 19.000 -0.103 0.000 1.055 193 A HN 0.394 nan 8.150 nan 0.000 0.492 194 R N 0.562 121.005 120.500 -0.095 0.000 2.585 194 R HA 0.003 4.343 4.340 -0.000 0.000 0.275 194 R C -0.144 176.106 176.300 -0.083 0.000 1.018 194 R CA 0.683 56.735 56.100 -0.081 0.000 1.072 194 R CB -0.067 30.203 30.300 -0.050 0.000 0.953 194 R HN 0.822 nan 8.270 nan 0.000 0.419 195 N N 0.995 119.633 118.700 -0.103 0.000 2.714 195 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 195 N C 0.281 175.646 175.510 -0.242 0.000 1.117 195 N CA 1.366 54.343 53.050 -0.121 0.000 0.719 195 N CB -1.104 37.373 38.487 -0.016 0.000 1.081 195 N HN 0.875 nan 8.380 nan 0.000 0.557 196 G N -1.200 107.413 108.800 -0.311 0.000 3.277 196 G HA2 0.039 3.999 3.960 -0.000 0.000 0.243 196 G HA3 0.039 3.999 3.960 -0.000 0.000 0.243 196 G C -0.109 174.429 174.900 -0.603 0.000 1.107 196 G CA -0.038 44.834 45.100 -0.380 0.000 0.771 196 G HN 0.252 nan 8.290 nan 0.000 0.544 197 D N 0.448 120.495 120.400 -0.589 0.000 2.411 197 D HA 0.272 4.912 4.640 -0.000 0.000 0.225 197 D C -0.438 175.579 176.300 -0.471 0.000 1.156 197 D CA -0.727 53.118 54.000 -0.258 0.000 0.874 197 D CB 0.463 41.281 40.800 0.030 0.000 1.034 197 D HN 0.188 nan 8.370 nan 0.000 0.502 198 Y N 2.240 122.511 120.300 -0.048 0.000 2.696 198 Y HA 0.291 4.841 4.550 -0.000 0.000 0.260 198 Y C 1.874 177.642 175.900 -0.220 0.000 1.165 198 Y CA -0.467 57.487 58.100 -0.243 0.000 1.189 198 Y CB 0.238 38.256 38.460 -0.736 0.000 1.180 198 Y HN 0.256 nan 8.280 nan 0.000 0.538 199 R N 0.055 120.539 120.500 -0.027 0.000 2.096 199 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 199 R C 2.339 178.646 176.300 0.013 0.000 1.127 199 R CA 1.702 57.769 56.100 -0.054 0.000 0.968 199 R CB -0.291 29.884 30.300 -0.208 0.000 0.861 199 R HN 0.387 nan 8.270 nan 0.000 0.440 200 S N 0.834 116.539 115.700 0.008 0.000 2.419 200 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 200 S C 1.965 176.588 174.600 0.040 0.000 1.016 200 S CA 0.909 59.120 58.200 0.017 0.000 0.974 200 S CB -0.297 62.906 63.200 0.005 0.000 0.786 200 S HN 0.240 nan 8.310 nan 0.000 0.492 201 L N 0.627 121.896 121.223 0.077 0.000 2.131 201 L HA 0.041 4.381 4.340 -0.000 0.000 0.206 201 L C 2.659 179.601 176.870 0.120 0.000 1.087 201 L CA 0.637 55.549 54.840 0.119 0.000 0.767 201 L CB -0.476 41.711 42.059 0.213 0.000 0.917 201 L HN 0.242 nan 8.230 nan 0.000 0.441 202 V N 0.358 120.341 119.914 0.114 0.000 2.343 202 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 202 V C 2.317 178.457 176.094 0.076 0.000 1.051 202 V CA 1.719 64.092 62.300 0.122 0.000 1.036 202 V CB -0.274 31.633 31.823 0.140 0.000 0.654 202 V HN 0.317 nan 8.190 nan 0.000 0.451 203 I N 0.706 121.318 120.570 0.070 0.000 2.226 203 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 203 I C 2.557 178.695 176.117 0.036 0.000 1.100 203 I CA 1.711 63.027 61.300 0.027 0.000 1.374 203 I CB -0.911 37.104 38.000 0.026 0.000 1.057 203 I HN 0.418 nan 8.210 nan 0.000 0.413 204 G N 0.971 109.781 108.800 0.016 0.000 2.408 204 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 204 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 204 G C 1.728 176.635 174.900 0.012 0.000 1.150 204 G CA 0.305 45.398 45.100 -0.012 0.000 0.776 204 G HN 0.246 nan 8.290 nan 0.000 0.542 205 L N -0.219 121.010 121.223 0.009 0.000 2.093 205 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 205 L C 2.931 179.748 176.870 -0.089 0.000 1.085 205 L CA 1.353 56.164 54.840 -0.048 0.000 0.755 205 L CB -0.270 41.780 42.059 -0.015 0.000 0.904 205 L HN 0.255 nan 8.230 nan 0.000 0.435 206 Q N -0.503 119.274 119.800 -0.038 0.000 2.079 206 Q HA -0.255 4.085 4.340 -0.000 0.000 0.200 206 Q C 2.091 178.069 176.000 -0.036 0.000 0.974 206 Q CA 1.679 57.448 55.803 -0.056 0.000 0.840 206 Q CB -0.498 28.210 28.738 -0.050 0.000 0.898 206 Q HN 0.449 nan 8.270 nan 0.000 0.430 207 Y N -0.176 120.050 120.300 -0.123 0.000 2.315 207 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 207 Y C 1.756 177.575 175.900 -0.136 0.000 1.154 207 Y CA 1.479 59.514 58.100 -0.109 0.000 1.229 207 Y CB -0.250 38.159 38.460 -0.085 0.000 0.980 207 Y HN 0.239 nan 8.280 nan 0.000 0.540 208 A N -0.886 121.928 122.820 -0.010 0.000 2.218 208 A HA 0.341 4.661 4.320 -0.000 0.000 0.209 208 A C 1.811 179.192 177.584 -0.338 0.000 1.168 208 A CA 0.701 52.589 52.037 -0.248 0.000 0.804 208 A CB -0.998 17.641 19.000 -0.603 0.000 0.834 208 A HN 0.788 nan 8.150 nan 0.000 0.482 209 G N -0.305 108.358 108.800 -0.228 0.000 2.198 209 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 209 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 209 G C -0.027 174.740 174.900 -0.221 0.000 1.042 209 G CA 0.286 45.269 45.100 -0.194 0.000 0.791 209 G HN 0.502 nan 8.290 nan 0.000 0.502 210 I N 1.170 121.576 120.570 -0.274 0.000 2.352 210 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 210 I C -1.704 174.237 176.117 -0.293 0.000 1.036 210 I CA -2.230 58.910 61.300 -0.266 0.000 1.336 210 I CB 1.144 38.978 38.000 -0.276 0.000 1.407 210 I HN -0.096 nan 8.210 nan 0.000 0.497 211 P HA 0.124 nan 4.420 nan 0.000 0.271 211 P C -0.593 176.041 177.300 -1.110 0.000 1.218 211 P CA -0.123 62.642 63.100 -0.558 0.000 0.780 211 P CB 0.911 32.395 31.700 -0.361 0.000 0.901 212 S N 1.170 116.353 115.700 -0.861 0.000 2.579 212 S HA 0.605 5.075 4.470 -0.000 0.000 0.272 212 S C -1.674 172.773 174.600 -0.255 0.000 1.141 212 S CA -0.627 57.159 58.200 -0.691 0.000 0.843 212 S CB 1.048 64.057 63.200 -0.319 0.000 1.122 212 S HN 0.076 nan 8.310 nan 0.000 0.468 213 V N 4.319 124.212 119.914 -0.036 0.000 2.409 213 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 213 V C -0.295 175.798 176.094 -0.003 0.000 1.017 213 V CA -0.919 61.427 62.300 0.077 0.000 0.841 213 V CB 1.504 33.449 31.823 0.202 0.000 1.003 213 V HN 0.895 nan 8.190 nan 0.000 0.426 214 N N 1.963 120.647 118.700 -0.026 0.000 2.294 214 N HA 0.187 4.927 4.740 -0.000 0.000 0.248 214 N C 0.543 176.050 175.510 -0.006 0.000 1.300 214 N CA -0.047 52.998 53.050 -0.008 0.000 0.925 214 N CB 0.580 39.041 38.487 -0.043 0.000 1.188 214 N HN 0.780 nan 8.380 nan 0.000 0.512 215 S N -0.263 115.454 115.700 0.029 0.000 2.558 215 S HA 0.045 4.514 4.470 -0.000 0.000 0.288 215 S C 1.722 176.349 174.600 0.045 0.000 1.318 215 S CA -0.489 57.731 58.200 0.033 0.000 1.056 215 S CB 0.093 63.352 63.200 0.098 0.000 0.853 215 S HN 0.441 nan 8.310 nan 0.000 0.505 216 L N 1.109 122.341 121.223 0.015 0.000 2.127 216 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 216 L C 2.660 179.586 176.870 0.093 0.000 1.089 216 L CA 1.996 56.859 54.840 0.037 0.000 0.757 216 L CB -0.843 41.213 42.059 -0.005 0.000 0.899 216 L HN 0.917 nan 8.230 nan 0.000 0.434 217 H N 0.148 119.228 119.070 0.017 0.000 2.321 217 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 217 H C 2.488 177.865 175.328 0.083 0.000 1.087 217 H CA 1.865 57.935 56.048 0.036 0.000 1.319 217 H CB 0.049 29.836 29.762 0.041 0.000 1.379 217 H HN 0.353 nan 8.280 nan 0.000 0.501 218 S N -0.757 115.016 115.700 0.123 0.000 2.383 218 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 218 S C 2.273 176.936 174.600 0.105 0.000 1.026 218 S CA 1.208 59.488 58.200 0.134 0.000 0.981 218 S CB -0.815 62.521 63.200 0.227 0.000 0.818 218 S HN 0.223 nan 8.310 nan 0.000 0.472 219 V N 0.810 120.770 119.914 0.077 0.000 2.358 219 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 219 V C 2.277 178.452 176.094 0.134 0.000 1.047 219 V CA 1.981 64.344 62.300 0.105 0.000 1.035 219 V CB -1.060 30.822 31.823 0.099 0.000 0.658 219 V HN 0.670 nan 8.190 nan 0.000 0.452 220 Y N 1.367 121.626 120.300 -0.067 0.000 2.242 220 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 220 Y C 2.389 178.159 175.900 -0.218 0.000 1.137 220 Y CA 1.808 59.826 58.100 -0.137 0.000 1.181 220 Y CB -0.236 38.125 38.460 -0.165 0.000 0.989 220 Y HN 0.256 nan 8.280 nan 0.000 0.527 221 N N -0.612 117.971 118.700 -0.196 0.000 2.457 221 N HA -0.124 4.616 4.740 -0.000 0.000 0.180 221 N C 0.821 176.221 175.510 -0.184 0.000 1.050 221 N CA 0.685 53.464 53.050 -0.451 0.000 0.906 221 N CB -0.253 37.487 38.487 -1.245 0.000 0.968 221 N HN 0.329 nan 8.380 nan 0.000 0.445 222 F N 0.295 120.169 119.950 -0.127 0.000 2.797 222 F HA 0.093 4.620 4.527 -0.000 0.000 0.302 222 F C 1.683 177.592 175.800 0.182 0.000 1.130 222 F CA -0.099 57.990 58.000 0.147 0.000 1.387 222 F CB -0.017 39.109 39.000 0.210 0.000 1.107 222 F HN 0.007 nan 8.300 nan 0.000 0.577 223 C N 0.078 119.399 119.300 0.034 0.000 2.539 223 C HA 0.041 4.501 4.460 -0.000 0.000 0.271 223 C C 0.196 174.898 174.990 -0.480 0.000 1.412 223 C CA 0.306 59.204 59.018 -0.200 0.000 1.729 223 C CB -1.387 26.083 27.740 -0.450 0.000 1.739 223 C HN 0.163 nan 8.230 nan 0.000 0.570 224 D N -0.120 120.234 120.400 -0.076 0.000 2.402 224 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 224 D C 0.432 176.975 176.300 0.404 0.000 1.294 224 D CA -0.254 53.859 54.000 0.188 0.000 0.948 224 D CB 0.899 41.730 40.800 0.053 0.000 1.202 224 D HN 0.205 nan 8.370 nan 0.000 0.561 225 K N 1.223 122.030 120.400 0.678 0.000 2.059 225 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 225 K C -0.919 175.804 176.600 0.205 0.000 1.050 225 K CA 1.456 57.951 56.287 0.347 0.000 0.927 225 K CB -0.549 32.089 32.500 0.230 0.000 0.714 225 K HN 0.257 nan 8.250 nan 0.000 0.447 226 P HA -0.190 nan 4.420 nan 0.000 0.222 226 P C 0.742 178.030 177.300 -0.019 0.000 1.147 226 P CA 0.846 63.913 63.100 -0.054 0.000 0.790 226 P CB -0.109 31.405 31.700 -0.310 0.000 0.780 227 W N 0.074 121.283 121.300 -0.152 0.000 2.418 227 W HA -0.104 4.556 4.660 0.000 0.000 0.292 227 W C 1.280 177.820 176.519 0.035 0.000 1.213 227 W CA 0.843 58.135 57.345 -0.090 0.000 1.283 227 W CB -0.258 29.155 29.460 -0.078 0.000 1.119 227 W HN -0.246 nan 8.180 nan 0.000 0.542 228 V N 0.760 120.739 119.914 0.108 0.000 2.379 228 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 228 V C 1.990 178.023 176.094 -0.101 0.000 1.044 228 V CA 1.913 64.171 62.300 -0.069 0.000 1.036 228 V CB -1.306 30.328 31.823 -0.314 0.000 0.664 228 V HN 0.072 nan 8.190 nan 0.000 0.453 229 F N 1.470 121.341 119.950 -0.132 0.000 2.171 229 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 229 F C 2.338 178.040 175.800 -0.164 0.000 1.090 229 F CA 1.349 59.283 58.000 -0.110 0.000 1.293 229 F CB -0.388 38.568 39.000 -0.072 0.000 1.013 229 F HN 0.088 nan 8.300 nan 0.000 0.486 230 A N -0.306 122.483 122.820 -0.052 0.000 1.978 230 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 230 A C 2.134 179.534 177.584 -0.306 0.000 1.170 230 A CA 1.688 53.611 52.037 -0.191 0.000 0.636 230 A CB -0.643 18.165 19.000 -0.320 0.000 0.810 230 A HN 0.457 nan 8.150 nan 0.000 0.448 231 Q N -0.723 118.841 119.800 -0.395 0.000 2.079 231 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 231 Q C 2.155 177.949 176.000 -0.343 0.000 0.974 231 Q CA 1.505 57.047 55.803 -0.435 0.000 0.840 231 Q CB -0.431 27.955 28.738 -0.586 0.000 0.898 231 Q HN 0.778 nan 8.270 nan 0.000 0.430 232 M N -0.256 119.145 119.600 -0.331 0.000 2.229 232 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 232 M C 2.193 178.358 176.300 -0.225 0.000 1.063 232 M CA 0.764 55.905 55.300 -0.265 0.000 1.114 232 M CB -0.161 32.239 32.600 -0.334 0.000 1.387 232 M HN -0.025 nan 8.290 nan 0.000 0.420 233 V N 0.506 120.255 119.914 -0.275 0.000 2.343 233 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 233 V C 2.435 178.484 176.094 -0.075 0.000 1.051 233 V CA 2.037 64.263 62.300 -0.124 0.000 1.036 233 V CB -0.821 30.959 31.823 -0.072 0.000 0.654 233 V HN 0.501 nan 8.190 nan 0.000 0.451 234 R N -0.100 120.307 120.500 -0.156 0.000 2.081 234 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 234 R C 2.250 178.435 176.300 -0.193 0.000 1.131 234 R CA 1.576 57.580 56.100 -0.160 0.000 0.960 234 R CB -0.271 29.912 30.300 -0.196 0.000 0.856 234 R HN 0.464 nan 8.270 nan 0.000 0.436 235 L N -0.475 120.581 121.223 -0.279 0.000 2.056 235 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 235 L C 2.651 179.296 176.870 -0.376 0.000 1.078 235 L CA 1.722 56.302 54.840 -0.434 0.000 0.749 235 L CB -0.765 40.834 42.059 -0.766 0.000 0.901 235 L HN 0.375 nan 8.230 nan 0.000 0.433 236 H N 0.728 119.646 119.070 -0.253 0.000 2.353 236 H HA -0.234 4.322 4.556 -0.000 0.000 0.300 236 H C 2.232 177.539 175.328 -0.035 0.000 1.090 236 H CA 2.117 58.172 56.048 0.011 0.000 1.327 236 H CB 0.083 29.910 29.762 0.109 0.000 1.383 236 H HN 0.060 nan 8.280 nan 0.000 0.508 237 K N 0.625 120.927 120.400 -0.163 0.000 2.063 237 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 237 K C 2.314 178.793 176.600 -0.201 0.000 1.048 237 K CA 1.978 58.156 56.287 -0.183 0.000 0.928 237 K CB -0.170 32.283 32.500 -0.078 0.000 0.713 237 K HN 0.333 nan 8.250 nan 0.000 0.442 238 K N -0.080 120.212 120.400 -0.181 0.000 2.031 238 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 238 K C 1.919 178.431 176.600 -0.146 0.000 1.049 238 K CA 1.380 57.576 56.287 -0.152 0.000 0.939 238 K CB -0.065 32.345 32.500 -0.151 0.000 0.717 238 K HN 0.176 nan 8.250 nan 0.000 0.438 239 L N -0.203 120.920 121.223 -0.167 0.000 2.162 239 L HA 0.190 4.530 4.340 -0.000 0.000 0.205 239 L C 0.794 177.617 176.870 -0.079 0.000 1.086 239 L CA 0.352 55.135 54.840 -0.094 0.000 0.778 239 L CB -0.321 41.707 42.059 -0.051 0.000 0.928 239 L HN 0.552 nan 8.230 nan 0.000 0.446 240 G N -0.889 107.790 108.800 -0.200 0.000 2.692 240 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 240 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 240 G C 0.334 175.211 174.900 -0.040 0.000 1.243 240 G CA -0.296 44.680 45.100 -0.206 0.000 0.782 240 G HN -0.010 nan 8.290 nan 0.000 0.625 241 T N 0.706 115.287 114.554 0.044 0.000 2.699 241 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 241 T C 2.059 176.843 174.700 0.139 0.000 1.036 241 T CA 2.232 64.460 62.100 0.213 0.000 1.147 241 T CB -0.215 68.766 68.868 0.187 0.000 0.862 241 T HN 0.673 nan 8.240 nan 0.000 0.446 242 E N 0.495 120.754 120.200 0.098 0.000 2.265 242 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 242 E C 2.176 178.869 176.600 0.156 0.000 0.996 242 E CA 0.740 57.199 56.400 0.099 0.000 0.832 242 E CB 0.016 29.751 29.700 0.059 0.000 0.756 242 E HN 0.547 nan 8.360 nan 0.000 0.491 243 E N -0.423 119.892 120.200 0.191 0.000 2.206 243 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 243 E C 0.072 176.986 176.600 0.524 0.000 0.935 243 E CA 0.272 56.841 56.400 0.282 0.000 0.875 243 E CB 0.290 30.108 29.700 0.197 0.000 0.841 243 E HN 0.055 nan 8.360 nan 0.000 0.477 244 F N 3.221 123.285 119.950 0.189 0.000 2.691 244 F HA 0.280 4.807 4.527 -0.000 0.000 0.371 244 F C -2.414 173.395 175.800 0.015 0.000 1.159 244 F CA -2.669 55.363 58.000 0.055 0.000 1.174 244 F CB 1.629 40.646 39.000 0.029 0.000 1.419 244 F HN -0.251 nan 8.300 nan 0.000 0.514 245 P HA 0.069 nan 4.420 nan 0.000 0.252 245 P C -0.415 176.589 177.300 -0.494 0.000 1.727 245 P CA -0.077 62.861 63.100 -0.271 0.000 1.134 245 P CB 0.694 32.262 31.700 -0.221 0.000 1.876 246 L N 4.477 125.429 121.223 -0.451 0.000 2.380 246 L HA 0.234 4.574 4.340 -0.000 0.000 0.273 246 L C 0.374 177.082 176.870 -0.270 0.000 1.138 246 L CA -0.675 53.892 54.840 -0.455 0.000 0.832 246 L CB 0.240 42.036 42.059 -0.439 0.000 1.124 246 L HN 0.226 nan 8.230 nan 0.000 0.454 247 I N 3.715 124.239 120.570 -0.077 0.000 2.754 247 I HA 0.014 4.184 4.170 -0.000 0.000 0.285 247 I C 0.047 176.208 176.117 0.072 0.000 1.166 247 I CA -0.119 61.222 61.300 0.069 0.000 1.417 247 I CB 0.360 38.432 38.000 0.119 0.000 1.382 247 I HN 0.599 nan 8.210 nan 0.000 0.588 248 D N 7.771 128.195 120.400 0.040 0.000 2.346 248 D HA 0.037 4.677 4.640 -0.000 0.000 0.267 248 D C -0.388 175.913 176.300 0.001 0.000 1.320 248 D CA 0.593 54.598 54.000 0.009 0.000 0.951 248 D CB 0.599 41.393 40.800 -0.010 0.000 1.079 248 D HN 0.507 nan 8.370 nan 0.000 0.509 249 Q N 1.316 121.123 119.800 0.013 0.000 2.377 249 Q HA 0.374 4.714 4.340 -0.000 0.000 0.271 249 Q C -1.075 174.862 176.000 -0.106 0.000 1.077 249 Q CA -0.651 55.096 55.803 -0.095 0.000 0.820 249 Q CB 1.930 30.470 28.738 -0.330 0.000 1.347 249 Q HN 0.191 nan 8.270 nan 0.000 0.444 250 T N 2.706 117.167 114.554 -0.155 0.000 2.829 250 T HA 0.446 4.796 4.350 -0.000 0.000 0.280 250 T C -1.378 173.115 174.700 -0.345 0.000 0.999 250 T CA -0.347 61.597 62.100 -0.260 0.000 0.983 250 T CB 0.482 69.134 68.868 -0.360 0.000 0.968 250 T HN 0.415 nan 8.240 nan 0.000 0.446 251 F N 3.656 123.328 119.950 -0.464 0.000 2.436 251 F HA 0.621 5.148 4.527 -0.000 0.000 0.340 251 F C -1.622 173.935 175.800 -0.404 0.000 1.113 251 F CA -1.238 56.553 58.000 -0.348 0.000 1.022 251 F CB 0.763 39.646 39.000 -0.194 0.000 1.128 251 F HN 0.501 nan 8.300 nan 0.000 0.466 252 Y N 7.266 127.091 120.300 -0.791 0.000 2.345 252 Y HA 0.361 4.911 4.550 -0.000 0.000 0.331 252 Y C -1.915 173.464 175.900 -0.869 0.000 0.959 252 Y CA -2.355 55.392 58.100 -0.588 0.000 1.204 252 Y CB 1.252 39.562 38.460 -0.249 0.000 1.135 252 Y HN 0.479 nan 8.280 nan 0.000 0.477 253 P HA -0.170 nan 4.420 nan 0.000 0.217 253 P C -0.689 176.608 177.300 -0.004 0.000 1.148 253 P CA 1.611 64.608 63.100 -0.171 0.000 0.828 253 P CB 0.276 32.013 31.700 0.061 0.000 0.783 254 N N -4.462 114.227 118.700 -0.018 0.000 3.046 254 N HA -0.006 4.734 4.740 -0.000 0.000 0.243 254 N C 0.832 176.326 175.510 -0.028 0.000 1.452 254 N CA -0.781 52.282 53.050 0.021 0.000 0.882 254 N CB -0.423 38.086 38.487 0.037 0.000 1.425 254 N HN -0.111 nan 8.380 nan 0.000 0.517 255 H N 0.042 119.058 119.070 -0.090 0.000 2.460 255 H HA -0.049 4.507 4.556 -0.000 0.000 0.297 255 H C 0.425 175.675 175.328 -0.129 0.000 1.103 255 H CA 1.599 57.556 56.048 -0.152 0.000 1.292 255 H CB -0.016 29.658 29.762 -0.148 0.000 1.376 255 H HN 0.658 nan 8.280 nan 0.000 0.531 256 K N 0.302 120.193 120.400 -0.847 0.000 2.286 256 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 256 K C 1.661 178.124 176.600 -0.228 0.000 1.045 256 K CA 1.300 57.241 56.287 -0.577 0.000 0.935 256 K CB 0.159 32.415 32.500 -0.406 0.000 0.737 256 K HN 0.420 nan 8.250 nan 0.000 0.460 257 E N -0.115 120.006 120.200 -0.131 0.000 2.474 257 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 257 E C 0.156 176.764 176.600 0.013 0.000 1.039 257 E CA 0.138 56.553 56.400 0.025 0.000 0.881 257 E CB 0.348 30.145 29.700 0.161 0.000 0.970 257 E HN 0.324 nan 8.360 nan 0.000 0.486 258 M N 1.784 121.225 119.600 -0.265 0.000 3.042 258 M HA 0.133 4.613 4.480 -0.000 0.000 0.283 258 M C 1.038 177.347 176.300 0.015 0.000 1.473 258 M CA 0.092 55.122 55.300 -0.450 0.000 1.583 258 M CB 0.138 32.305 32.600 -0.722 0.000 1.221 258 M HN -0.024 nan 8.290 nan 0.000 0.518 259 L N 0.130 121.447 121.223 0.158 0.000 2.221 259 L HA 0.169 4.509 4.340 -0.000 0.000 0.202 259 L C 0.996 178.004 176.870 0.231 0.000 1.074 259 L CA 0.282 55.224 54.840 0.171 0.000 0.795 259 L CB 0.028 42.146 42.059 0.099 0.000 0.960 259 L HN 0.705 nan 8.230 nan 0.000 0.458 260 S N -2.645 113.125 115.700 0.117 0.000 2.655 260 S HA 0.417 4.887 4.470 -0.000 0.000 0.266 260 S C -0.894 173.431 174.600 -0.458 0.000 1.149 260 S CA -0.762 57.329 58.200 -0.180 0.000 0.818 260 S CB 1.896 65.069 63.200 -0.046 0.000 1.130 260 S HN -0.079 nan 8.310 nan 0.000 0.476 261 S N -0.406 114.933 115.700 -0.603 0.000 2.536 261 S HA 0.639 5.109 4.470 -0.000 0.000 0.298 261 S C 1.086 175.411 174.600 -0.459 0.000 1.083 261 S CA 0.033 57.827 58.200 -0.678 0.000 0.995 261 S CB 1.299 63.753 63.200 -1.243 0.000 1.058 261 S HN 0.901 nan 8.310 nan 0.000 0.488 262 T N 1.573 115.930 114.554 -0.328 0.000 2.674 262 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 262 T C 1.115 175.678 174.700 -0.229 0.000 1.039 262 T CA 1.626 63.604 62.100 -0.203 0.000 1.150 262 T CB -0.753 68.030 68.868 -0.141 0.000 0.864 262 T HN 0.832 nan 8.240 nan 0.000 0.427 263 T N -1.220 113.135 114.554 -0.332 0.000 2.883 263 T HA 0.702 5.052 4.350 -0.000 0.000 0.284 263 T C -1.504 172.874 174.700 -0.536 0.000 1.041 263 T CA -1.019 60.921 62.100 -0.267 0.000 1.007 263 T CB 1.706 70.493 68.868 -0.135 0.000 1.220 263 T HN 0.236 nan 8.240 nan 0.000 0.552 264 Y N -0.216 120.038 120.300 -0.077 0.000 2.597 264 Y HA 0.613 5.163 4.550 -0.000 0.000 0.340 264 Y C -2.231 173.640 175.900 -0.048 0.000 1.097 264 Y CA -1.857 56.196 58.100 -0.079 0.000 1.037 264 Y CB 1.466 39.867 38.460 -0.099 0.000 1.305 264 Y HN 0.673 nan 8.280 nan 0.000 0.463 265 P HA 0.368 nan 4.420 nan 0.000 0.274 265 P C -1.178 176.161 177.300 0.064 0.000 1.237 265 P CA -0.246 62.904 63.100 0.083 0.000 0.793 265 P CB 2.082 33.662 31.700 -0.200 0.000 0.977 266 V N 1.146 121.093 119.914 0.054 0.000 3.001 266 V HA 0.380 4.500 4.120 -0.000 0.000 0.314 266 V C -0.748 175.369 176.094 0.037 0.000 1.099 266 V CA -0.926 61.384 62.300 0.017 0.000 0.989 266 V CB 2.613 34.386 31.823 -0.084 0.000 1.040 266 V HN 0.301 nan 8.190 nan 0.000 0.434 267 V N 4.875 124.826 119.914 0.062 0.000 2.384 267 V HA 0.486 4.606 4.120 -0.000 0.000 0.287 267 V C -0.314 175.847 176.094 0.113 0.000 1.020 267 V CA -0.562 61.778 62.300 0.066 0.000 0.850 267 V CB 1.656 33.545 31.823 0.110 0.000 0.987 267 V HN 0.577 nan 8.190 nan 0.000 0.436 268 V N 5.685 125.672 119.914 0.122 0.000 2.427 268 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 268 V C 0.033 176.190 176.094 0.105 0.000 1.034 268 V CA -0.743 61.632 62.300 0.125 0.000 0.893 268 V CB 1.682 33.555 31.823 0.083 0.000 0.982 268 V HN 0.811 nan 8.190 nan 0.000 0.452 269 K N 5.816 126.276 120.400 0.101 0.000 2.425 269 K HA 0.576 4.896 4.320 -0.000 0.000 0.259 269 K C -0.785 175.867 176.600 0.086 0.000 0.978 269 K CA -0.357 55.981 56.287 0.085 0.000 0.883 269 K CB 1.693 34.239 32.500 0.076 0.000 1.110 269 K HN 0.597 nan 8.250 nan 0.000 0.436 270 M N 2.261 121.887 119.600 0.043 0.000 2.180 270 M HA 0.173 4.653 4.480 -0.000 0.000 0.358 270 M C 1.101 177.399 176.300 -0.003 0.000 1.233 270 M CA 0.314 55.624 55.300 0.017 0.000 1.114 270 M CB 1.049 33.629 32.600 -0.033 0.000 1.594 270 M HN 0.964 nan 8.290 nan 0.000 0.467 271 G N 1.999 110.790 108.800 -0.015 0.000 2.627 271 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.312 271 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.312 271 G C -0.553 174.419 174.900 0.120 0.000 1.299 271 G CA 0.255 45.242 45.100 -0.189 0.000 0.989 271 G HN 0.890 nan 8.290 nan 0.000 0.547 272 H N 0.389 119.413 119.070 -0.076 0.000 2.792 272 H HA 0.674 5.230 4.556 -0.000 0.000 0.298 272 H C 0.161 175.298 175.328 -0.317 0.000 1.042 272 H CA 0.618 56.642 56.048 -0.039 0.000 1.300 272 H CB 0.417 30.276 29.762 0.163 0.000 1.431 272 H HN 1.053 nan 8.280 nan 0.000 0.496 273 A N 4.398 126.838 122.820 -0.633 0.000 2.593 273 A HA 0.584 4.904 4.320 -0.000 0.000 0.290 273 A C -1.392 175.613 177.584 -0.965 0.000 1.126 273 A CA -0.800 50.811 52.037 -0.710 0.000 0.695 273 A CB 1.522 20.329 19.000 -0.321 0.000 1.290 273 A HN 0.763 nan 8.150 nan 0.000 0.414 274 H N -0.556 118.367 119.070 -0.244 0.000 2.908 274 H HA 0.587 5.143 4.556 -0.000 0.000 0.350 274 H C -0.001 175.264 175.328 -0.106 0.000 1.217 274 H CA -0.143 55.765 56.048 -0.233 0.000 1.168 274 H CB 1.547 30.994 29.762 -0.525 0.000 1.891 274 H HN 0.854 nan 8.280 nan 0.000 0.566 275 S N -0.163 115.592 115.700 0.092 0.000 3.614 275 S HA -0.202 4.268 4.470 -0.000 0.000 0.360 275 S C 1.335 175.942 174.600 0.011 0.000 1.023 275 S CA 1.343 59.579 58.200 0.059 0.000 1.114 275 S CB -1.525 61.713 63.200 0.065 0.000 0.907 275 S HN 1.285 nan 8.310 nan 0.000 0.470 276 G N 0.219 109.020 108.800 0.002 0.000 2.234 276 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.260 276 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.260 276 G C 0.167 175.051 174.900 -0.028 0.000 0.987 276 G CA 0.529 45.617 45.100 -0.020 0.000 0.625 276 G HN 0.849 nan 8.290 nan 0.000 0.532 277 M N 1.002 120.577 119.600 -0.042 0.000 2.248 277 M HA 0.411 4.891 4.480 -0.000 0.000 0.345 277 M C 1.586 177.852 176.300 -0.057 0.000 1.243 277 M CA 2.050 57.317 55.300 -0.054 0.000 1.090 277 M CB 0.194 32.749 32.600 -0.075 0.000 1.683 277 M HN 1.670 nan 8.290 nan 0.000 0.450 278 G N 3.377 112.155 108.800 -0.036 0.000 2.162 278 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 278 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 278 G C -0.401 174.511 174.900 0.020 0.000 0.976 278 G CA 0.481 45.565 45.100 -0.026 0.000 0.655 278 G HN 0.639 nan 8.290 nan 0.000 0.533 279 K N 0.272 120.706 120.400 0.057 0.000 2.293 279 K HA 0.647 4.967 4.320 -0.000 0.000 0.267 279 K C 0.115 176.866 176.600 0.253 0.000 1.010 279 K CA -0.275 56.098 56.287 0.144 0.000 0.875 279 K CB 2.443 35.040 32.500 0.163 0.000 1.106 279 K HN 0.751 nan 8.250 nan 0.000 0.450 280 V N -0.601 119.465 119.914 0.253 0.000 2.789 280 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 280 V C -0.769 175.399 176.094 0.124 0.000 1.073 280 V CA -1.127 61.346 62.300 0.289 0.000 0.921 280 V CB 1.835 33.744 31.823 0.143 0.000 1.009 280 V HN 0.654 nan 8.190 nan 0.000 0.426 281 K N 2.581 122.930 120.400 -0.085 0.000 2.258 281 K HA 0.667 4.987 4.320 -0.000 0.000 0.284 281 K C -1.252 175.215 176.600 -0.222 0.000 1.051 281 K CA -0.459 55.524 56.287 -0.506 0.000 0.923 281 K CB 1.535 33.233 32.500 -1.336 0.000 1.046 281 K HN 0.730 nan 8.250 nan 0.000 0.474 282 V N 4.941 124.789 119.914 -0.109 0.000 2.378 282 V HA 0.095 4.215 4.120 -0.000 0.000 0.288 282 V C -0.112 176.007 176.094 0.042 0.000 1.016 282 V CA -0.649 61.670 62.300 0.033 0.000 0.840 282 V CB 1.376 33.345 31.823 0.243 0.000 0.994 282 V HN 0.849 nan 8.190 nan 0.000 0.431 283 D N 3.314 123.673 120.400 -0.069 0.000 2.349 283 D HA 0.068 4.708 4.640 -0.000 0.000 0.215 283 D C 0.475 176.610 176.300 -0.274 0.000 1.016 283 D CA 0.748 54.679 54.000 -0.114 0.000 0.870 283 D CB 0.287 40.995 40.800 -0.152 0.000 0.917 283 D HN 0.823 nan 8.370 nan 0.000 0.524 284 N N -1.911 116.500 118.700 -0.482 0.000 3.185 284 N HA 0.006 4.746 4.740 -0.000 0.000 0.238 284 N C 0.333 175.321 175.510 -0.871 0.000 1.451 284 N CA -0.630 51.828 53.050 -0.987 0.000 0.888 284 N CB 1.152 39.351 38.487 -0.480 0.000 1.413 284 N HN -0.346 nan 8.380 nan 0.000 0.511 285 Q N 0.099 119.374 119.800 -0.875 0.000 2.096 285 Q HA -0.236 4.104 4.340 -0.000 0.000 0.208 285 Q C 1.014 176.972 176.000 -0.070 0.000 0.993 285 Q CA 2.406 58.017 55.803 -0.321 0.000 0.862 285 Q CB -0.619 27.933 28.738 -0.311 0.000 0.915 285 Q HN 0.788 nan 8.270 nan 0.000 0.416 286 H N -0.855 118.165 119.070 -0.082 0.000 2.353 286 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 286 H C 1.399 176.719 175.328 -0.014 0.000 1.090 286 H CA 0.925 56.953 56.048 -0.033 0.000 1.327 286 H CB 0.145 29.873 29.762 -0.055 0.000 1.383 286 H HN 0.376 nan 8.280 nan 0.000 0.508 287 D N 0.094 120.547 120.400 0.088 0.000 2.219 287 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 287 D C 1.731 178.087 176.300 0.093 0.000 0.970 287 D CA 0.619 54.650 54.000 0.053 0.000 0.851 287 D CB -0.302 40.502 40.800 0.007 0.000 0.943 287 D HN 0.270 nan 8.370 nan 0.000 0.488 288 F N 1.411 121.357 119.950 -0.006 0.000 2.163 288 F HA -0.099 4.428 4.527 0.000 0.000 0.297 288 F C 2.265 178.071 175.800 0.009 0.000 1.094 288 F CA 1.266 59.289 58.000 0.039 0.000 1.290 288 F CB -0.042 39.041 39.000 0.139 0.000 1.017 288 F HN -0.118 nan 8.300 nan 0.000 0.483 289 Q N -0.173 119.700 119.800 0.122 0.000 2.124 289 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 289 Q C 1.754 177.717 176.000 -0.060 0.000 0.977 289 Q CA 1.571 57.388 55.803 0.024 0.000 0.850 289 Q CB -0.236 28.566 28.738 0.106 0.000 0.901 289 Q HN 0.383 nan 8.270 nan 0.000 0.429 290 D N 0.532 120.911 120.400 -0.036 0.000 2.084 290 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 290 D C 1.778 178.011 176.300 -0.112 0.000 0.990 290 D CA 0.866 54.830 54.000 -0.061 0.000 0.826 290 D CB -0.067 40.711 40.800 -0.036 0.000 0.971 290 D HN 0.135 nan 8.370 nan 0.000 0.453 291 I N 1.162 121.645 120.570 -0.145 0.000 2.361 291 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 291 I C 2.345 178.303 176.117 -0.265 0.000 1.133 291 I CA 0.559 61.747 61.300 -0.187 0.000 1.413 291 I CB -1.243 36.644 38.000 -0.188 0.000 1.073 291 I HN -0.123 nan 8.210 nan 0.000 0.424 292 A N 0.857 123.463 122.820 -0.358 0.000 1.930 292 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 292 A C 2.503 179.972 177.584 -0.191 0.000 1.175 292 A CA 1.964 53.804 52.037 -0.329 0.000 0.627 292 A CB -0.741 18.043 19.000 -0.359 0.000 0.815 292 A HN 0.540 nan 8.150 nan 0.000 0.443 293 S N -0.529 115.070 115.700 -0.168 0.000 2.447 293 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 293 S C 1.649 176.122 174.600 -0.212 0.000 1.006 293 S CA 1.298 59.385 58.200 -0.188 0.000 0.957 293 S CB -0.589 62.536 63.200 -0.124 0.000 0.773 293 S HN 0.217 nan 8.310 nan 0.000 0.507 294 V N 1.338 121.148 119.914 -0.173 0.000 2.488 294 V HA -0.051 4.069 4.120 -0.000 0.000 0.246 294 V C 2.616 178.614 176.094 -0.159 0.000 1.046 294 V CA 1.250 63.461 62.300 -0.148 0.000 1.053 294 V CB -0.553 31.200 31.823 -0.116 0.000 0.679 294 V HN 0.449 nan 8.190 nan 0.000 0.458 295 V N 0.544 120.356 119.914 -0.169 0.000 2.407 295 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 295 V C 2.742 178.737 176.094 -0.165 0.000 1.055 295 V CA 1.935 64.152 62.300 -0.138 0.000 1.049 295 V CB -1.072 30.683 31.823 -0.113 0.000 0.662 295 V HN 0.561 nan 8.190 nan 0.000 0.455 296 A N -0.347 122.278 122.820 -0.325 0.000 1.948 296 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 296 A C 2.183 179.605 177.584 -0.270 0.000 1.177 296 A CA 1.938 53.652 52.037 -0.538 0.000 0.636 296 A CB -0.536 17.807 19.000 -1.095 0.000 0.815 296 A HN 0.532 nan 8.150 nan 0.000 0.449 297 L N -0.240 120.855 121.223 -0.213 0.000 2.313 297 L HA -0.091 4.249 4.340 -0.000 0.000 0.214 297 L C 2.750 179.553 176.870 -0.112 0.000 1.119 297 L CA 1.486 56.240 54.840 -0.143 0.000 0.809 297 L CB -0.474 41.510 42.059 -0.125 0.000 0.933 297 L HN 0.670 nan 8.230 nan 0.000 0.449 298 T N -4.142 110.343 114.554 -0.115 0.000 3.067 298 T HA -0.063 4.287 4.350 -0.000 0.000 0.261 298 T C 0.998 175.640 174.700 -0.097 0.000 1.110 298 T CA -0.050 61.987 62.100 -0.104 0.000 1.113 298 T CB -0.110 68.691 68.868 -0.111 0.000 0.917 298 T HN 0.223 nan 8.240 nan 0.000 0.499 299 K N 0.954 121.302 120.400 -0.086 0.000 3.035 299 K HA -0.159 4.161 4.320 -0.000 0.000 0.262 299 K C 0.089 176.656 176.600 -0.055 0.000 1.024 299 K CA 0.837 57.091 56.287 -0.054 0.000 0.748 299 K CB -2.172 30.299 32.500 -0.048 0.000 1.247 299 K HN 0.606 nan 8.250 nan 0.000 0.482 300 T N -1.490 113.015 114.554 -0.083 0.000 2.647 300 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 300 T C -1.065 173.577 174.700 -0.098 0.000 1.126 300 T CA -0.809 61.205 62.100 -0.144 0.000 1.040 300 T CB 0.717 69.397 68.868 -0.314 0.000 1.472 300 T HN 0.212 nan 8.240 nan 0.000 0.500 301 Y N 0.499 120.822 120.300 0.038 0.000 2.260 301 Y HA 0.798 5.348 4.550 -0.000 0.000 0.339 301 Y C -0.077 175.816 175.900 -0.011 0.000 1.317 301 Y CA -0.959 57.123 58.100 -0.031 0.000 1.514 301 Y CB -0.050 38.417 38.460 0.012 0.000 1.382 301 Y HN 0.794 nan 8.280 nan 0.000 0.581 302 A N 0.378 123.346 122.820 0.247 0.000 2.612 302 A HA 0.713 5.033 4.320 -0.000 0.000 0.293 302 A C -0.762 176.961 177.584 0.232 0.000 1.075 302 A CA -0.310 51.861 52.037 0.223 0.000 0.680 302 A CB 0.960 20.015 19.000 0.092 0.000 1.279 302 A HN 1.299 nan 8.150 nan 0.000 0.411 303 T N -1.377 113.311 114.554 0.223 0.000 2.916 303 T HA 0.905 5.255 4.350 -0.000 0.000 0.292 303 T C -0.372 174.453 174.700 0.209 0.000 1.055 303 T CA -0.128 62.073 62.100 0.169 0.000 1.009 303 T CB 1.828 70.715 68.868 0.031 0.000 1.118 303 T HN 2.253 nan 8.240 nan 0.000 0.497 304 A N 1.818 124.763 122.820 0.208 0.000 2.393 304 A HA 0.817 5.137 4.320 -0.000 0.000 0.306 304 A C -0.582 177.039 177.584 0.061 0.000 1.050 304 A CA -0.906 51.265 52.037 0.224 0.000 0.724 304 A CB 1.251 20.530 19.000 0.465 0.000 1.248 304 A HN 1.093 nan 8.150 nan 0.000 0.424 305 E N 1.801 122.019 120.200 0.029 0.000 2.383 305 E HA 0.599 4.949 4.350 -0.000 0.000 0.275 305 E C -3.091 173.491 176.600 -0.030 0.000 0.918 305 E CA -2.305 54.081 56.400 -0.024 0.000 0.764 305 E CB 1.863 31.542 29.700 -0.036 0.000 1.252 305 E HN 0.242 nan 8.360 nan 0.000 0.449 306 P HA -0.041 nan 4.420 nan 0.000 0.265 306 P C -0.961 176.301 177.300 -0.063 0.000 1.187 306 P CA 0.040 63.093 63.100 -0.078 0.000 0.766 306 P CB 0.097 31.733 31.700 -0.107 0.000 0.820 307 F N 4.680 124.536 119.950 -0.158 0.000 2.456 307 F HA 0.274 4.801 4.527 0.000 0.000 0.358 307 F C -0.277 175.417 175.800 -0.178 0.000 1.095 307 F CA -0.222 57.677 58.000 -0.169 0.000 1.216 307 F CB 0.172 39.051 39.000 -0.202 0.000 1.125 307 F HN 0.119 nan 8.300 nan 0.000 0.549 308 I N 5.771 125.718 120.570 -1.039 0.000 2.330 308 I HA 0.089 4.259 4.170 -0.000 0.000 0.289 308 I C -0.273 175.232 176.117 -1.019 0.000 1.001 308 I CA -0.574 60.212 61.300 -0.857 0.000 1.193 308 I CB 0.803 38.403 38.000 -0.666 0.000 1.345 308 I HN 0.509 nan 8.210 nan 0.000 0.461 309 D N 6.448 126.484 120.400 -0.607 0.000 2.398 309 D HA 0.260 4.900 4.640 -0.000 0.000 0.250 309 D C 0.155 176.314 176.300 -0.235 0.000 1.287 309 D CA 0.121 53.944 54.000 -0.294 0.000 0.992 309 D CB 0.418 41.186 40.800 -0.053 0.000 1.071 309 D HN 0.593 nan 8.370 nan 0.000 0.514 310 A N 3.871 126.552 122.820 -0.231 0.000 2.316 310 A HA 0.259 4.579 4.320 -0.000 0.000 0.284 310 A C 1.283 178.830 177.584 -0.061 0.000 1.115 310 A CA -0.562 51.381 52.037 -0.157 0.000 0.812 310 A CB 0.962 19.887 19.000 -0.125 0.000 1.064 310 A HN 0.556 nan 8.150 nan 0.000 0.489 311 K N -0.154 120.185 120.400 -0.102 0.000 2.262 311 K HA 0.147 4.467 4.320 -0.000 0.000 0.200 311 K C -0.576 176.114 176.600 0.150 0.000 1.049 311 K CA 1.048 57.342 56.287 0.012 0.000 0.979 311 K CB 0.070 32.570 32.500 0.000 0.000 0.773 311 K HN 0.818 nan 8.250 nan 0.000 0.474 312 Y N -1.501 118.884 120.300 0.142 0.000 2.851 312 Y HA 0.247 4.797 4.550 -0.000 0.000 0.359 312 Y C -2.298 173.689 175.900 0.144 0.000 1.231 312 Y CA -2.082 56.096 58.100 0.130 0.000 1.106 312 Y CB 0.316 38.851 38.460 0.124 0.000 1.409 312 Y HN -0.010 nan 8.280 nan 0.000 0.454 313 D N 0.527 121.195 120.400 0.447 0.000 2.490 313 D HA 0.688 5.328 4.640 -0.000 0.000 0.232 313 D C -1.470 175.042 176.300 0.354 0.000 1.053 313 D CA -0.823 53.373 54.000 0.327 0.000 0.914 313 D CB 2.965 43.881 40.800 0.194 0.000 1.431 313 D HN 0.528 nan 8.370 nan 0.000 0.483 314 V N 0.244 120.318 119.914 0.267 0.000 2.841 314 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 314 V C -0.407 175.747 176.094 0.100 0.000 1.090 314 V CA -0.884 61.507 62.300 0.152 0.000 0.930 314 V CB 2.262 34.131 31.823 0.077 0.000 1.014 314 V HN 0.580 nan 8.190 nan 0.000 0.425 315 R N 2.163 122.707 120.500 0.074 0.000 2.513 315 R HA 0.759 5.099 4.340 -0.000 0.000 0.301 315 R C -1.865 174.464 176.300 0.049 0.000 0.968 315 R CA -0.407 55.751 56.100 0.097 0.000 0.872 315 R CB 2.082 32.467 30.300 0.142 0.000 1.177 315 R HN 0.554 nan 8.270 nan 0.000 0.444 316 V N 5.591 125.538 119.914 0.054 0.000 2.347 316 V HA 0.240 4.360 4.120 -0.000 0.000 0.280 316 V C -0.097 176.073 176.094 0.127 0.000 1.021 316 V CA -0.639 61.689 62.300 0.046 0.000 0.847 316 V CB 1.313 33.175 31.823 0.065 0.000 0.990 316 V HN 0.757 nan 8.190 nan 0.000 0.444 317 Q N 3.844 123.712 119.800 0.115 0.000 2.257 317 Q HA 0.747 5.087 4.340 -0.000 0.000 0.262 317 Q C -0.873 175.150 176.000 0.037 0.000 0.997 317 Q CA -1.051 54.811 55.803 0.099 0.000 0.873 317 Q CB 2.661 31.463 28.738 0.107 0.000 1.312 317 Q HN 0.587 nan 8.270 nan 0.000 0.450 318 K N 2.692 123.072 120.400 -0.033 0.000 2.637 318 K HA 0.434 4.754 4.320 -0.000 0.000 0.248 318 K C -1.860 174.646 176.600 -0.157 0.000 0.971 318 K CA -0.437 55.715 56.287 -0.224 0.000 0.858 318 K CB 1.202 33.556 32.500 -0.243 0.000 1.170 318 K HN 0.775 nan 8.250 nan 0.000 0.443 319 I N 4.674 125.139 120.570 -0.175 0.000 2.382 319 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 319 I C 0.948 176.990 176.117 -0.125 0.000 1.002 319 I CA -0.097 61.143 61.300 -0.101 0.000 1.135 319 I CB 1.540 39.507 38.000 -0.055 0.000 1.288 319 I HN 1.036 nan 8.210 nan 0.000 0.448 320 G N 5.712 114.458 108.800 -0.091 0.000 2.602 320 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.310 320 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.310 320 G C 0.486 175.311 174.900 -0.126 0.000 1.183 320 G CA 0.095 45.151 45.100 -0.074 0.000 0.979 320 G HN 0.533 nan 8.290 nan 0.000 0.545 321 Q N 1.451 121.183 119.800 -0.113 0.000 2.141 321 Q HA 0.247 4.587 4.340 -0.000 0.000 0.248 321 Q C 0.285 176.203 176.000 -0.137 0.000 0.834 321 Q CA -0.209 55.526 55.803 -0.114 0.000 1.096 321 Q CB 0.328 29.077 28.738 0.019 0.000 1.189 321 Q HN 0.609 nan 8.270 nan 0.000 0.471 322 N N 0.382 118.940 118.700 -0.237 0.000 2.400 322 N HA 0.244 4.984 4.740 -0.000 0.000 0.288 322 N C -1.430 173.919 175.510 -0.268 0.000 1.024 322 N CA -0.117 52.856 53.050 -0.129 0.000 0.894 322 N CB 0.942 39.389 38.487 -0.067 0.000 1.173 322 N HN -0.135 nan 8.380 nan 0.000 0.487 323 Y N 1.472 121.762 120.300 -0.017 0.000 2.446 323 Y HA 0.488 5.038 4.550 0.000 0.000 0.345 323 Y C 0.069 175.932 175.900 -0.061 0.000 0.984 323 Y CA -0.658 57.431 58.100 -0.019 0.000 1.058 323 Y CB 1.888 40.343 38.460 -0.009 0.000 1.220 323 Y HN 0.224 nan 8.280 nan 0.000 0.455 324 K N 1.571 122.015 120.400 0.073 0.000 2.523 324 K HA 0.859 5.179 4.320 -0.000 0.000 0.257 324 K C -1.590 174.930 176.600 -0.133 0.000 0.932 324 K CA -1.098 55.132 56.287 -0.095 0.000 0.812 324 K CB 2.801 35.219 32.500 -0.137 0.000 1.326 324 K HN 0.686 nan 8.250 nan 0.000 0.433 325 A N 2.500 125.151 122.820 -0.281 0.000 2.343 325 A HA 0.673 4.993 4.320 -0.000 0.000 0.308 325 A C -1.788 175.572 177.584 -0.373 0.000 1.092 325 A CA -0.528 51.361 52.037 -0.247 0.000 0.751 325 A CB 0.525 19.412 19.000 -0.188 0.000 1.203 325 A HN 0.592 nan 8.150 nan 0.000 0.452 326 Y N 1.113 121.391 120.300 -0.037 0.000 2.393 326 Y HA 0.587 5.137 4.550 0.000 0.000 0.341 326 Y C 0.230 176.109 175.900 -0.035 0.000 0.988 326 Y CA -0.630 57.460 58.100 -0.017 0.000 1.078 326 Y CB 2.268 40.737 38.460 0.014 0.000 1.203 326 Y HN 0.710 nan 8.280 nan 0.000 0.453 327 M N 5.117 124.792 119.600 0.125 0.000 2.149 327 M HA 0.459 4.939 4.480 -0.000 0.000 0.342 327 M C -0.969 175.374 176.300 0.071 0.000 1.068 327 M CA -0.502 54.809 55.300 0.018 0.000 0.991 327 M CB 0.760 33.262 32.600 -0.163 0.000 1.596 327 M HN 0.725 nan 8.290 nan 0.000 0.439 328 R N 3.025 123.592 120.500 0.111 0.000 2.589 328 R HA 0.687 5.027 4.340 -0.000 0.000 0.293 328 R C -1.182 175.205 176.300 0.145 0.000 0.963 328 R CA -0.085 56.080 56.100 0.108 0.000 0.905 328 R CB 2.018 32.380 30.300 0.104 0.000 1.144 328 R HN 0.869 nan 8.270 nan 0.000 0.459 336 K N 3.498 123.695 120.400 -0.337 0.000 2.389 336 K HA 0.487 4.807 4.320 -0.000 0.000 0.261 336 K C 0.355 176.868 176.600 -0.146 0.000 1.014 336 K CA -0.041 56.124 56.287 -0.203 0.000 0.920 336 K CB 1.785 34.016 32.500 -0.449 0.000 1.149 336 K HN -0.038 nan 8.250 nan 0.000 0.444 345 E N 2.957 123.235 120.200 0.129 0.000 2.302 345 E HA 0.188 4.538 4.350 -0.000 0.000 0.263 345 E C -1.179 175.525 176.600 0.174 0.000 0.897 345 E CA -0.513 55.960 56.400 0.122 0.000 0.809 345 E CB 1.978 31.701 29.700 0.038 0.000 1.270 345 E HN 0.573 nan 8.360 nan 0.000 0.410 346 Q N 5.536 125.473 119.800 0.228 0.000 2.274 346 Q HA 0.177 4.517 4.340 -0.000 0.000 0.280 346 Q C -0.308 175.656 176.000 -0.061 0.000 1.047 346 Q CA 0.078 55.882 55.803 0.001 0.000 0.907 346 Q CB 0.402 29.137 28.738 -0.005 0.000 1.171 346 Q HN 0.567 nan 8.270 nan 0.000 0.381 347 I N 0.255 120.752 120.570 -0.123 0.000 2.910 347 I HA 0.802 4.972 4.170 -0.000 0.000 0.310 347 I C -0.313 175.763 176.117 -0.068 0.000 1.043 347 I CA -1.456 59.801 61.300 -0.072 0.000 1.053 347 I CB 1.622 39.593 38.000 -0.049 0.000 1.242 347 I HN 0.648 nan 8.210 nan 0.000 0.452 348 A N 4.856 127.655 122.820 -0.036 0.000 2.425 348 A HA 0.418 4.738 4.320 -0.000 0.000 0.242 348 A C 0.187 177.781 177.584 0.015 0.000 1.077 348 A CA -0.242 51.774 52.037 -0.034 0.000 0.781 348 A CB 0.226 19.198 19.000 -0.047 0.000 1.020 348 A HN 0.716 nan 8.150 nan 0.000 0.494 349 M N 2.198 121.793 119.600 -0.007 0.000 2.185 349 M HA 0.260 4.740 4.480 -0.000 0.000 0.357 349 M C 0.569 176.826 176.300 -0.073 0.000 1.260 349 M CA 0.284 55.600 55.300 0.027 0.000 1.124 349 M CB 0.816 33.398 32.600 -0.029 0.000 1.600 349 M HN 0.889 nan 8.290 nan 0.000 0.467 350 S N 1.360 116.972 115.700 -0.147 0.000 2.621 350 S HA 0.428 4.898 4.470 -0.000 0.000 0.302 350 S C 0.362 174.792 174.600 -0.284 0.000 1.093 350 S CA -0.868 57.150 58.200 -0.303 0.000 1.017 350 S CB 1.559 64.422 63.200 -0.562 0.000 1.077 350 S HN 0.612 nan 8.310 nan 0.000 0.517 351 D N 0.704 120.953 120.400 -0.252 0.000 2.263 351 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 351 D C 1.751 177.898 176.300 -0.255 0.000 0.971 351 D CA 0.869 54.741 54.000 -0.215 0.000 0.867 351 D CB -0.180 40.522 40.800 -0.162 0.000 0.929 351 D HN 0.665 nan 8.370 nan 0.000 0.492 352 R N -0.259 120.011 120.500 -0.383 0.000 2.066 352 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 352 R C 2.005 177.826 176.300 -0.797 0.000 1.131 352 R CA 1.015 56.790 56.100 -0.541 0.000 0.955 352 R CB -0.182 29.739 30.300 -0.632 0.000 0.851 352 R HN 0.089 nan 8.270 nan 0.000 0.432 353 Y N 1.140 121.017 120.300 -0.705 0.000 2.181 353 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 353 Y C 2.334 178.087 175.900 -0.245 0.000 1.146 353 Y CA 1.184 58.921 58.100 -0.605 0.000 1.164 353 Y CB -0.683 37.585 38.460 -0.320 0.000 0.982 353 Y HN 0.101 nan 8.280 nan 0.000 0.515 354 K N 0.200 120.566 120.400 -0.056 0.000 2.032 354 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 354 K C 2.143 178.780 176.600 0.062 0.000 1.048 354 K CA 1.504 57.754 56.287 -0.062 0.000 0.927 354 K CB -0.525 31.809 32.500 -0.276 0.000 0.712 354 K HN 0.233 nan 8.250 nan 0.000 0.441 355 L N 0.538 121.776 121.223 0.025 0.000 2.012 355 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 355 L C 1.888 178.981 176.870 0.372 0.000 1.073 355 L CA 1.730 56.658 54.840 0.146 0.000 0.748 355 L CB -0.615 41.519 42.059 0.124 0.000 0.891 355 L HN 0.316 nan 8.230 nan 0.000 0.431 356 W N -0.775 120.679 121.300 0.258 0.000 2.317 356 W HA -0.205 4.455 4.660 0.000 0.000 0.318 356 W C 2.845 179.561 176.519 0.330 0.000 1.227 356 W CA 1.581 59.153 57.345 0.379 0.000 1.269 356 W CB -1.549 28.055 29.460 0.240 0.000 1.155 356 W HN 0.132 nan 8.180 nan 0.000 0.484 357 V N 0.527 120.743 119.914 0.504 0.000 2.453 357 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 357 V C 1.923 178.196 176.094 0.299 0.000 1.048 357 V CA 2.334 64.855 62.300 0.368 0.000 1.049 357 V CB -0.527 31.499 31.823 0.337 0.000 0.672 357 V HN -0.080 nan 8.190 nan 0.000 0.457 358 D N 0.202 120.784 120.400 0.302 0.000 2.097 358 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 358 D C 2.351 178.744 176.300 0.155 0.000 0.989 358 D CA 2.167 56.307 54.000 0.232 0.000 0.827 358 D CB -0.473 40.446 40.800 0.198 0.000 0.966 358 D HN 0.692 nan 8.370 nan 0.000 0.456 359 T N -1.301 113.344 114.554 0.151 0.000 2.708 359 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 359 T C 2.434 177.149 174.700 0.025 0.000 1.037 359 T CA 1.318 63.443 62.100 0.041 0.000 1.146 359 T CB -1.013 67.826 68.868 -0.048 0.000 0.865 359 T HN 0.129 nan 8.240 nan 0.000 0.435 360 C N 2.415 121.785 119.300 0.117 0.000 2.422 360 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 360 C C 3.421 178.482 174.990 0.118 0.000 1.305 360 C CA 1.046 60.133 59.018 0.115 0.000 1.757 360 C CB -1.473 26.401 27.740 0.224 0.000 1.962 360 C HN 0.847 nan 8.230 nan 0.000 0.499 361 S N 0.737 116.517 115.700 0.132 0.000 2.500 361 S HA -0.111 4.359 4.470 -0.000 0.000 0.239 361 S C 1.334 175.989 174.600 0.092 0.000 0.989 361 S CA 1.235 59.506 58.200 0.117 0.000 0.951 361 S CB -0.396 62.866 63.200 0.103 0.000 0.759 361 S HN 0.631 nan 8.310 nan 0.000 0.523 362 E N 1.419 121.654 120.200 0.058 0.000 2.442 362 E HA 0.240 4.590 4.350 -0.000 0.000 0.195 362 E C 1.097 177.705 176.600 0.013 0.000 1.030 362 E CA -0.053 56.367 56.400 0.034 0.000 0.869 362 E CB -0.231 29.472 29.700 0.005 0.000 0.857 362 E HN 0.862 nan 8.360 nan 0.000 0.505 363 I N -2.172 118.385 120.570 -0.023 0.000 2.938 363 I HA -0.003 4.167 4.170 -0.000 0.000 0.285 363 I C 0.007 176.145 176.117 0.035 0.000 1.182 363 I CA -0.479 60.722 61.300 -0.165 0.000 1.388 363 I CB 0.028 37.791 38.000 -0.395 0.000 1.390 363 I HN -0.132 nan 8.210 nan 0.000 0.600 364 F N 3.428 123.471 119.950 0.156 0.000 3.100 364 F HA -0.162 4.365 4.527 0.000 0.000 0.283 364 F C 1.480 177.447 175.800 0.279 0.000 0.900 364 F CA 1.206 59.361 58.000 0.258 0.000 1.010 364 F CB -2.198 36.972 39.000 0.283 0.000 1.029 364 F HN 1.078 nan 8.300 nan 0.000 0.637 365 G N -1.643 107.329 108.800 0.287 0.000 2.176 365 G HA2 0.325 4.285 3.960 -0.000 0.000 0.253 365 G HA3 0.325 4.285 3.960 -0.000 0.000 0.253 365 G C 0.962 175.953 174.900 0.152 0.000 0.979 365 G CA 0.676 45.889 45.100 0.188 0.000 0.641 365 G HN 2.340 nan 8.290 nan 0.000 0.530 366 G N -1.265 107.635 108.800 0.167 0.000 2.906 366 G HA2 0.318 4.278 3.960 -0.000 0.000 0.686 366 G HA3 0.318 4.278 3.960 -0.000 0.000 0.686 366 G C -0.643 174.341 174.900 0.139 0.000 1.170 366 G CA -0.319 44.857 45.100 0.127 0.000 0.775 366 G HN 1.247 nan 8.290 nan 0.000 0.630 367 L N 2.507 123.798 121.223 0.113 0.000 2.319 367 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 367 L C 0.645 177.540 176.870 0.043 0.000 1.005 367 L CA -1.081 53.806 54.840 0.078 0.000 0.828 367 L CB 1.570 43.680 42.059 0.084 0.000 1.227 367 L HN 0.596 nan 8.230 nan 0.000 0.415 368 D N 2.936 123.354 120.400 0.029 0.000 2.178 368 D HA 0.056 4.696 4.640 -0.000 0.000 0.202 368 D C 0.540 176.834 176.300 -0.009 0.000 0.974 368 D CA 1.563 55.572 54.000 0.015 0.000 0.841 368 D CB 0.746 41.564 40.800 0.030 0.000 0.953 368 D HN 0.355 nan 8.370 nan 0.000 0.478 369 I N 0.950 121.510 120.570 -0.017 0.000 2.447 369 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 369 I C -0.200 175.904 176.117 -0.022 0.000 1.023 369 I CA -0.588 60.697 61.300 -0.025 0.000 1.083 369 I CB 2.117 40.098 38.000 -0.031 0.000 1.245 369 I HN 0.079 nan 8.210 nan 0.000 0.434 370 C N 4.035 123.341 119.300 0.010 0.000 3.295 370 C HA 1.010 5.470 4.460 -0.000 0.000 0.341 370 C C -1.129 173.917 174.990 0.093 0.000 1.418 370 C CA -0.440 58.611 59.018 0.054 0.000 1.240 370 C CB 1.278 29.074 27.740 0.093 0.000 1.562 370 C HN 1.014 nan 8.230 nan 0.000 0.457 371 A N 0.260 123.167 122.820 0.145 0.000 2.612 371 A HA 0.841 5.161 4.320 -0.000 0.000 0.293 371 A C -1.609 176.092 177.584 0.195 0.000 1.075 371 A CA -0.402 51.731 52.037 0.159 0.000 0.680 371 A CB 1.249 20.334 19.000 0.143 0.000 1.279 371 A HN 1.911 nan 8.150 nan 0.000 0.411 372 V N 1.194 121.225 119.914 0.195 0.000 2.540 372 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 372 V C -0.368 175.819 176.094 0.155 0.000 1.035 372 V CA -0.488 61.924 62.300 0.187 0.000 0.873 372 V CB 1.658 33.623 31.823 0.238 0.000 0.992 372 V HN 0.906 nan 8.190 nan 0.000 0.428 373 E N 2.816 123.087 120.200 0.118 0.000 2.166 373 E HA 0.768 5.118 4.350 -0.000 0.000 0.275 373 E C -0.502 176.136 176.600 0.064 0.000 0.941 373 E CA -0.499 55.967 56.400 0.111 0.000 0.784 373 E CB 2.219 31.995 29.700 0.126 0.000 1.115 373 E HN 0.839 nan 8.360 nan 0.000 0.399 374 A N 3.536 126.418 122.820 0.104 0.000 2.475 374 A HA 0.663 4.983 4.320 -0.000 0.000 0.301 374 A C -1.180 176.500 177.584 0.160 0.000 1.059 374 A CA -0.706 51.386 52.037 0.091 0.000 0.710 374 A CB 0.934 20.025 19.000 0.152 0.000 1.288 374 A HN 0.553 nan 8.150 nan 0.000 0.408 375 L N 1.547 122.851 121.223 0.136 0.000 2.322 375 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 375 L C -0.453 176.502 176.870 0.142 0.000 1.014 375 L CA -0.656 54.251 54.840 0.112 0.000 0.815 375 L CB 1.714 43.783 42.059 0.016 0.000 1.247 375 L HN 0.882 nan 8.230 nan 0.000 0.421 376 H N 2.014 121.015 119.070 -0.115 0.000 2.661 376 H HA 0.459 5.015 4.556 -0.000 0.000 0.290 376 H C 0.240 175.393 175.328 -0.292 0.000 1.082 376 H CA -0.416 55.484 56.048 -0.246 0.000 1.234 376 H CB 1.128 30.491 29.762 -0.665 0.000 1.387 376 H HN 0.689 nan 8.280 nan 0.000 0.476 377 G N 3.255 111.832 108.800 -0.371 0.000 2.544 377 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.242 377 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.242 377 G C 0.509 175.209 174.900 -0.334 0.000 1.247 377 G CA -0.670 44.249 45.100 -0.302 0.000 0.840 377 G HN 0.786 nan 8.290 nan 0.000 0.578 378 K N 0.128 120.420 120.400 -0.179 0.000 2.218 378 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 378 K C 1.578 178.125 176.600 -0.089 0.000 1.046 378 K CA 1.572 57.801 56.287 -0.095 0.000 0.933 378 K CB 0.123 32.599 32.500 -0.040 0.000 0.728 378 K HN 0.680 nan 8.250 nan 0.000 0.454 379 D N -0.762 119.571 120.400 -0.113 0.000 2.324 379 D HA 0.014 4.654 4.640 -0.000 0.000 0.235 379 D C 1.058 177.297 176.300 -0.102 0.000 1.095 379 D CA 0.703 54.657 54.000 -0.075 0.000 0.871 379 D CB 0.042 40.812 40.800 -0.050 0.000 0.906 379 D HN 0.264 nan 8.370 nan 0.000 0.522 380 G N 0.344 109.016 108.800 -0.213 0.000 2.205 380 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.261 380 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.261 380 G C 0.375 175.105 174.900 -0.283 0.000 0.980 380 G CA 0.069 45.040 45.100 -0.215 0.000 0.632 380 G HN 0.485 nan 8.290 nan 0.000 0.533 381 R N 0.826 121.164 120.500 -0.270 0.000 2.459 381 R HA 0.464 4.804 4.340 -0.000 0.000 0.281 381 R C -0.772 175.413 176.300 -0.191 0.000 1.050 381 R CA -0.568 55.427 56.100 -0.174 0.000 1.055 381 R CB 0.625 30.843 30.300 -0.136 0.000 1.045 381 R HN 0.155 nan 8.270 nan 0.000 0.495 382 D N 1.239 121.578 120.400 -0.102 0.000 2.193 382 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 382 D C -0.704 175.376 176.300 -0.368 0.000 1.034 382 D CA -0.136 53.884 54.000 0.034 0.000 0.902 382 D CB 1.420 42.424 40.800 0.340 0.000 1.182 382 D HN 0.433 nan 8.370 nan 0.000 0.436 383 H N 0.476 119.503 119.070 -0.072 0.000 3.013 383 H HA 0.382 4.938 4.556 -0.000 0.000 0.326 383 H C -0.276 174.928 175.328 -0.208 0.000 0.973 383 H CA -0.448 55.508 56.048 -0.154 0.000 1.369 383 H CB 0.961 30.654 29.762 -0.116 0.000 1.598 383 H HN 0.166 nan 8.280 nan 0.000 0.518 384 I N 4.984 125.369 120.570 -0.309 0.000 2.396 384 I HA 0.052 4.222 4.170 -0.000 0.000 0.289 384 I C 1.248 177.292 176.117 -0.121 0.000 1.056 384 I CA 0.204 61.277 61.300 -0.379 0.000 1.365 384 I CB 0.664 38.169 38.000 -0.826 0.000 1.407 384 I HN 0.732 nan 8.210 nan 0.000 0.509 385 I N 3.044 123.616 120.570 0.005 0.000 3.939 385 I HA 0.364 4.534 4.170 -0.000 0.000 0.313 385 I C 0.362 176.625 176.117 0.243 0.000 1.274 385 I CA 0.065 61.458 61.300 0.155 0.000 1.301 385 I CB 0.363 38.434 38.000 0.119 0.000 1.105 385 I HN 0.682 nan 8.210 nan 0.000 0.427 386 E N 0.516 120.809 120.200 0.154 0.000 2.398 386 E HA 0.443 4.793 4.350 -0.000 0.000 0.280 386 E C -1.888 174.813 176.600 0.168 0.000 1.122 386 E CA -0.973 55.546 56.400 0.198 0.000 0.873 386 E CB 2.341 32.177 29.700 0.227 0.000 1.294 386 E HN -0.078 nan 8.360 nan 0.000 0.435 387 V N 2.031 122.074 119.914 0.215 0.000 2.531 387 V HA 0.674 4.794 4.120 -0.000 0.000 0.301 387 V C -0.746 175.618 176.094 0.450 0.000 1.034 387 V CA -0.231 62.237 62.300 0.280 0.000 0.865 387 V CB 1.385 33.369 31.823 0.269 0.000 0.995 387 V HN 0.748 nan 8.190 nan 0.000 0.424 388 V N 4.560 124.718 119.914 0.407 0.000 2.713 388 V HA 1.009 5.129 4.120 -0.000 0.000 0.307 388 V C 0.682 176.912 176.094 0.227 0.000 1.052 388 V CA 0.331 62.897 62.300 0.443 0.000 0.967 388 V CB 1.047 33.042 31.823 0.286 0.000 1.019 388 V HN 0.970 nan 8.190 nan 0.000 0.459 389 G N 1.362 110.115 108.800 -0.078 0.000 2.714 389 G HA2 0.334 4.294 3.960 -0.000 0.000 0.197 389 G HA3 0.334 4.294 3.960 -0.000 0.000 0.197 389 G C 1.036 175.817 174.900 -0.198 0.000 1.449 389 G CA 0.153 44.979 45.100 -0.457 0.000 1.065 389 G HN 1.427 nan 8.290 nan 0.000 0.575 390 S N -0.805 114.770 115.700 -0.208 0.000 2.595 390 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 390 S C 1.691 176.229 174.600 -0.104 0.000 0.974 390 S CA 1.322 59.453 58.200 -0.116 0.000 0.942 390 S CB -0.299 62.842 63.200 -0.098 0.000 0.766 390 S HN 0.808 nan 8.310 nan 0.000 0.536 391 S N 1.221 116.837 115.700 -0.140 0.000 2.582 391 S HA 0.353 4.823 4.470 -0.000 0.000 0.234 391 S C 0.571 175.068 174.600 -0.173 0.000 0.961 391 S CA -0.843 57.234 58.200 -0.205 0.000 0.953 391 S CB -0.817 62.135 63.200 -0.413 0.000 0.800 391 S HN 0.739 nan 8.310 nan 0.000 0.471 392 M N 2.004 121.568 119.600 -0.060 0.000 2.238 392 M HA 0.377 4.857 4.480 -0.000 0.000 0.350 392 M C -2.500 173.812 176.300 0.020 0.000 1.321 392 M CA -1.367 53.943 55.300 0.016 0.000 1.097 392 M CB -0.240 32.392 32.600 0.054 0.000 1.713 392 M HN -0.118 nan 8.290 nan 0.000 0.455 393 P HA 0.131 nan 4.420 nan 0.000 0.269 393 P C -1.124 176.192 177.300 0.026 0.000 1.209 393 P CA -0.039 63.080 63.100 0.031 0.000 0.776 393 P CB 0.672 32.395 31.700 0.039 0.000 0.876 394 L N 3.939 125.170 121.223 0.013 0.000 2.276 394 L HA 0.449 4.789 4.340 -0.000 0.000 0.286 394 L C 0.935 177.774 176.870 -0.052 0.000 1.061 394 L CA -0.655 54.187 54.840 0.003 0.000 0.807 394 L CB 0.399 42.461 42.059 0.005 0.000 1.177 394 L HN 0.394 nan 8.230 nan 0.000 0.429 395 I N -0.510 119.997 120.570 -0.105 0.000 3.436 395 I HA 0.962 5.132 4.170 -0.000 0.000 0.300 395 I C 0.661 176.506 176.117 -0.452 0.000 1.131 395 I CA -0.658 60.494 61.300 -0.248 0.000 1.001 395 I CB 1.699 39.531 38.000 -0.280 0.000 1.305 395 I HN 0.663 nan 8.210 nan 0.000 0.494 396 G N 1.406 109.870 108.800 -0.560 0.000 2.692 396 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 396 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 396 G C 0.148 174.906 174.900 -0.237 0.000 1.340 396 G CA 0.497 45.251 45.100 -0.577 0.000 0.896 396 G HN 0.879 nan 8.290 nan 0.000 0.570 397 D N 0.074 120.390 120.400 -0.140 0.000 2.312 397 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 397 D C 1.085 177.138 176.300 -0.412 0.000 0.964 397 D CA 1.328 55.162 54.000 -0.277 0.000 0.877 397 D CB -0.016 40.553 40.800 -0.386 0.000 0.924 397 D HN 0.516 nan 8.370 nan 0.000 0.515 398 H N -0.014 119.112 119.070 0.094 0.000 2.505 398 H HA 0.237 4.793 4.556 -0.000 0.000 0.260 398 H C 1.098 176.449 175.328 0.038 0.000 1.232 398 H CA -0.177 55.918 56.048 0.078 0.000 0.991 398 H CB 0.352 30.185 29.762 0.118 0.000 1.729 398 H HN 0.015 nan 8.280 nan 0.000 0.561 399 Q N -0.002 119.824 119.800 0.043 0.000 2.123 399 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 399 Q C 1.160 177.136 176.000 -0.040 0.000 0.966 399 Q CA 1.471 57.271 55.803 -0.005 0.000 0.845 399 Q CB 0.240 28.948 28.738 -0.050 0.000 0.907 399 Q HN 0.492 nan 8.270 nan 0.000 0.439 400 D N 1.144 121.538 120.400 -0.010 0.000 2.097 400 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 400 D C 1.827 178.116 176.300 -0.018 0.000 0.989 400 D CA 1.265 55.263 54.000 -0.003 0.000 0.827 400 D CB 0.066 40.911 40.800 0.075 0.000 0.966 400 D HN 0.253 nan 8.370 nan 0.000 0.456 401 E N -0.234 119.997 120.200 0.052 0.000 2.085 401 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 401 E C 1.316 177.920 176.600 0.006 0.000 0.994 401 E CA 1.496 57.927 56.400 0.053 0.000 0.801 401 E CB -0.010 29.757 29.700 0.112 0.000 0.743 401 E HN 0.282 nan 8.360 nan 0.000 0.453 402 D N 0.300 120.709 120.400 0.015 0.000 2.178 402 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 402 D C 1.771 178.047 176.300 -0.039 0.000 0.980 402 D CA 0.949 54.951 54.000 0.005 0.000 0.842 402 D CB -0.038 40.787 40.800 0.041 0.000 0.948 402 D HN 0.218 nan 8.370 nan 0.000 0.472 403 K N 0.372 120.676 120.400 -0.159 0.000 2.025 403 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 403 K C 2.247 178.711 176.600 -0.226 0.000 1.049 403 K CA 0.866 56.973 56.287 -0.301 0.000 0.933 403 K CB -0.067 31.805 32.500 -1.046 0.000 0.714 403 K HN 0.147 nan 8.250 nan 0.000 0.438 404 Q N 0.669 120.341 119.800 -0.213 0.000 2.124 404 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 404 Q C 2.117 178.077 176.000 -0.067 0.000 0.977 404 Q CA 1.116 56.862 55.803 -0.095 0.000 0.850 404 Q CB -0.093 28.639 28.738 -0.010 0.000 0.901 404 Q HN 0.284 nan 8.270 nan 0.000 0.429 405 L N 0.070 121.266 121.223 -0.045 0.000 2.093 405 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 405 L C 2.206 179.058 176.870 -0.030 0.000 1.085 405 L CA 0.932 55.753 54.840 -0.031 0.000 0.755 405 L CB -0.307 41.739 42.059 -0.023 0.000 0.904 405 L HN 0.268 nan 8.230 nan 0.000 0.435 406 I N -1.189 119.370 120.570 -0.018 0.000 2.252 406 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 406 I C 2.464 178.555 176.117 -0.044 0.000 1.102 406 I CA 0.854 62.146 61.300 -0.013 0.000 1.385 406 I CB -0.271 37.745 38.000 0.027 0.000 1.064 406 I HN 0.010 nan 8.210 nan 0.000 0.414 407 V N 1.070 120.901 119.914 -0.139 0.000 2.233 407 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 407 V C 2.405 178.454 176.094 -0.075 0.000 1.050 407 V CA 2.130 64.212 62.300 -0.362 0.000 1.010 407 V CB -0.672 30.836 31.823 -0.525 0.000 0.637 407 V HN 0.445 nan 8.190 nan 0.000 0.444 408 E N -0.263 119.902 120.200 -0.057 0.000 2.070 408 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 408 E C 2.128 178.722 176.600 -0.010 0.000 1.004 408 E CA 1.632 58.021 56.400 -0.018 0.000 0.805 408 E CB -0.344 29.344 29.700 -0.020 0.000 0.744 408 E HN 0.441 nan 8.360 nan 0.000 0.451 409 L N 0.854 122.069 121.223 -0.013 0.000 2.012 409 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 409 L C 2.222 179.082 176.870 -0.017 0.000 1.073 409 L CA 1.559 56.393 54.840 -0.011 0.000 0.748 409 L CB -0.535 41.519 42.059 -0.008 0.000 0.891 409 L HN -0.050 nan 8.230 nan 0.000 0.431 410 V N -1.022 118.900 119.914 0.013 0.000 2.307 410 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 410 V C 2.582 178.577 176.094 -0.163 0.000 1.045 410 V CA 1.570 63.839 62.300 -0.051 0.000 1.024 410 V CB -0.463 31.445 31.823 0.142 0.000 0.651 410 V HN 0.367 nan 8.190 nan 0.000 0.449 411 V N 0.519 120.436 119.914 0.006 0.000 2.332 411 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 411 V C 2.370 178.384 176.094 -0.134 0.000 1.055 411 V CA 2.222 64.494 62.300 -0.047 0.000 1.038 411 V CB -0.831 31.016 31.823 0.040 0.000 0.651 411 V HN 0.577 nan 8.190 nan 0.000 0.450 412 N N -0.044 118.598 118.700 -0.096 0.000 2.120 412 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 412 N C 1.898 177.337 175.510 -0.120 0.000 1.024 412 N CA 1.135 54.130 53.050 -0.093 0.000 0.852 412 N CB -0.164 38.294 38.487 -0.048 0.000 1.003 412 N HN 0.358 nan 8.380 nan 0.000 0.424 413 K N 0.847 121.159 120.400 -0.147 0.000 2.097 413 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 413 K C 2.078 178.524 176.600 -0.257 0.000 1.050 413 K CA 0.632 56.845 56.287 -0.124 0.000 0.938 413 K CB -0.260 32.226 32.500 -0.023 0.000 0.718 413 K HN 0.307 nan 8.250 nan 0.000 0.442 414 M N 0.124 119.403 119.600 -0.535 0.000 2.099 414 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 414 M C 2.064 178.233 176.300 -0.218 0.000 1.067 414 M CA 1.600 56.602 55.300 -0.497 0.000 1.124 414 M CB -0.592 31.681 32.600 -0.545 0.000 1.353 414 M HN 0.032 nan 8.290 nan 0.000 0.410 415 T N 0.914 115.324 114.554 -0.240 0.000 2.721 415 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 415 T C 0.952 175.564 174.700 -0.147 0.000 1.038 415 T CA 1.120 63.040 62.100 -0.300 0.000 1.145 415 T CB -0.301 68.353 68.868 -0.356 0.000 0.858 415 T HN 0.497 nan 8.240 nan 0.000 0.459 416 Q N 0.000 119.757 119.800 -0.072 0.000 2.315 416 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 416 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 416 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 416 Q HN 0.000 nan 8.270 nan 0.000 0.481