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 3dtq_1_B DATA FIRST_RESID 3 DATA SEQUENCE STSDLIPAPP LSKVPLQQNF QDNQFHGKWY QVGRAGNAAX XXXXXXQKMT DATA SEQUENCE AQIYELKEDK SYNVTAVRFR KKKcDYATMT FVPGSQPGEF TLGNIKSYPG DATA SEQUENCE LTSYLVRVVS TNYNQHAMVF FKKVSQNREY FSITLLGRTK ELASELKENF DATA SEQUENCE IRFSKSLGLP ENHIVFPVPI DQcID 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.608 174.600 0.014 0.000 1.055 3 S CA 0.000 58.209 58.200 0.014 0.000 1.107 3 S CB 0.000 63.207 63.200 0.011 0.000 0.593 4 T N -0.928 113.633 114.554 0.010 0.000 0.541 4 T HA 0.254 4.604 4.350 -0.000 0.000 0.774 4 T C -0.007 174.698 174.700 0.009 0.000 0.992 4 T CA 0.468 62.572 62.100 0.007 0.000 4.077 4 T CB -1.912 66.959 68.868 0.006 0.000 2.303 4 T HN 2.712 nan 8.240 nan 0.000 0.398 5 S N 0.779 116.479 115.700 0.001 0.000 2.735 5 S HA 0.471 4.941 4.470 -0.000 0.000 0.279 5 S C -2.859 171.728 174.600 -0.022 0.000 0.989 5 S CA -0.238 57.960 58.200 -0.003 0.000 0.883 5 S CB 1.222 64.422 63.200 0.001 0.000 1.117 5 S HN 1.113 nan 8.310 nan 0.000 0.458 6 D N 2.050 122.434 120.400 -0.027 0.000 2.936 6 D HA 0.585 5.225 4.640 -0.000 0.000 0.238 6 D C -1.123 175.139 176.300 -0.064 0.000 1.248 6 D CA -0.207 53.770 54.000 -0.039 0.000 0.903 6 D CB 1.647 42.439 40.800 -0.013 0.000 1.544 6 D HN 0.495 nan 8.370 nan 0.000 0.543 7 L N 1.494 122.657 121.223 -0.101 0.000 2.388 7 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 7 L C 0.196 177.015 176.870 -0.086 0.000 0.998 7 L CA -1.047 53.709 54.840 -0.140 0.000 0.817 7 L CB 2.470 44.364 42.059 -0.274 0.000 1.338 7 L HN 0.206 nan 8.230 nan 0.000 0.414 8 I N 4.310 124.831 120.570 -0.081 0.000 2.598 8 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 8 I C -1.625 174.558 176.117 0.110 0.000 1.140 8 I CA -1.318 59.986 61.300 0.006 0.000 1.420 8 I CB 0.533 38.529 38.000 -0.007 0.000 1.387 8 I HN 0.323 nan 8.210 nan 0.000 0.553 9 P HA -0.046 nan 4.420 nan 0.000 0.263 9 P C -0.527 176.774 177.300 0.001 0.000 1.175 9 P CA -0.185 62.927 63.100 0.019 0.000 0.761 9 P CB 0.525 32.209 31.700 -0.027 0.000 0.794 10 A N 5.598 128.359 122.820 -0.099 0.000 2.425 10 A HA 0.456 4.776 4.320 -0.000 0.000 0.249 10 A C -2.033 175.248 177.584 -0.505 0.000 1.084 10 A CA -1.257 50.487 52.037 -0.489 0.000 0.781 10 A CB -1.092 17.797 19.000 -0.186 0.000 1.019 10 A HN 0.410 nan 8.150 nan 0.000 0.490 11 P HA 0.355 nan 4.420 nan 0.000 0.275 11 P C -2.537 174.585 177.300 -0.298 0.000 1.227 11 P CA -0.945 61.885 63.100 -0.450 0.000 0.781 11 P CB 0.027 31.414 31.700 -0.521 0.000 0.906 12 P HA 0.145 nan 4.420 nan 0.000 0.271 12 P C 0.695 177.872 177.300 -0.205 0.000 1.216 12 P CA -0.064 62.935 63.100 -0.168 0.000 0.771 12 P CB 0.376 31.997 31.700 -0.131 0.000 0.864 13 L N 1.145 122.262 121.223 -0.176 0.000 2.661 13 L HA -0.170 4.170 4.340 -0.000 0.000 0.236 13 L C 1.651 178.413 176.870 -0.181 0.000 1.176 13 L CA 1.044 55.758 54.840 -0.210 0.000 0.836 13 L CB -0.700 41.282 42.059 -0.129 0.000 0.960 13 L HN 0.412 nan 8.230 nan 0.000 0.455 14 S N -0.414 115.197 115.700 -0.148 0.000 2.461 14 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 14 S C 1.578 176.108 174.600 -0.116 0.000 1.005 14 S CA 0.816 58.948 58.200 -0.113 0.000 0.942 14 S CB 0.086 63.232 63.200 -0.089 0.000 0.776 14 S HN 0.465 nan 8.310 nan 0.000 0.514 15 K N 1.004 121.311 120.400 -0.156 0.000 2.373 15 K HA 0.235 4.555 4.320 -0.000 0.000 0.202 15 K C -0.644 175.872 176.600 -0.140 0.000 1.025 15 K CA 0.081 56.289 56.287 -0.132 0.000 1.115 15 K CB 0.887 33.303 32.500 -0.140 0.000 0.858 15 K HN 0.075 nan 8.250 nan 0.000 0.525 16 V N 4.100 123.879 119.914 -0.226 0.000 2.304 16 V HA 0.185 4.305 4.120 -0.000 0.000 0.269 16 V C -2.300 173.718 176.094 -0.127 0.000 1.036 16 V CA -1.907 60.246 62.300 -0.245 0.000 0.840 16 V CB 0.608 32.005 31.823 -0.711 0.000 1.036 16 V HN 0.039 nan 8.190 nan 0.000 0.466 17 P HA 0.256 nan 4.420 nan 0.000 0.271 17 P C -0.876 176.378 177.300 -0.076 0.000 1.233 17 P CA -0.360 62.708 63.100 -0.052 0.000 0.789 17 P CB 0.655 32.328 31.700 -0.045 0.000 0.951 18 L N 1.340 122.523 121.223 -0.066 0.000 2.385 18 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 18 L C -0.635 176.217 176.870 -0.030 0.000 0.990 18 L CA -0.985 53.815 54.840 -0.068 0.000 0.821 18 L CB 1.806 43.819 42.059 -0.077 0.000 1.279 18 L HN 0.148 nan 8.230 nan 0.000 0.412 19 Q N 3.384 123.178 119.800 -0.010 0.000 2.244 19 Q HA 0.132 4.472 4.340 -0.000 0.000 0.276 19 Q C -0.559 175.508 176.000 0.112 0.000 1.122 19 Q CA 0.467 56.306 55.803 0.061 0.000 0.920 19 Q CB 0.389 29.201 28.738 0.124 0.000 1.186 19 Q HN 0.670 nan 8.270 nan 0.000 0.393 20 Q N 3.274 123.127 119.800 0.088 0.000 2.364 20 Q HA 0.066 4.406 4.340 -0.000 0.000 0.267 20 Q C -0.333 175.755 176.000 0.147 0.000 0.999 20 Q CA -0.006 55.853 55.803 0.094 0.000 0.886 20 Q CB 0.464 29.238 28.738 0.060 0.000 1.243 20 Q HN 0.744 nan 8.270 nan 0.000 0.415 21 N N 0.823 119.608 118.700 0.142 0.000 2.727 21 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 21 N C -1.420 174.232 175.510 0.235 0.000 1.040 21 N CA 0.415 53.554 53.050 0.149 0.000 0.712 21 N CB -1.261 37.289 38.487 0.105 0.000 0.912 21 N HN 0.692 nan 8.380 nan 0.000 0.545 22 F N 0.905 120.939 119.950 0.140 0.000 2.539 22 F HA 0.244 4.771 4.527 -0.000 0.000 0.340 22 F C 0.808 176.748 175.800 0.233 0.000 1.185 22 F CA 0.423 58.570 58.000 0.246 0.000 1.333 22 F CB 0.544 39.639 39.000 0.157 0.000 1.152 22 F HN 0.288 nan 8.300 nan 0.000 0.602 23 Q N 4.135 123.517 119.800 -0.696 0.000 2.533 23 Q HA 0.111 4.451 4.340 -0.000 0.000 0.251 23 Q C 0.204 175.852 176.000 -0.588 0.000 0.966 23 Q CA -0.631 54.843 55.803 -0.548 0.000 0.714 23 Q CB 1.242 29.613 28.738 -0.612 0.000 1.284 23 Q HN 0.741 nan 8.270 nan 0.000 0.478 24 D N 1.432 121.762 120.400 -0.115 0.000 2.190 24 D HA -0.268 4.372 4.640 -0.000 0.000 0.200 24 D C 1.199 177.642 176.300 0.238 0.000 0.992 24 D CA 1.482 55.712 54.000 0.384 0.000 0.854 24 D CB 0.134 41.186 40.800 0.420 0.000 0.936 24 D HN 0.465 nan 8.370 nan 0.000 0.462 25 N N 0.599 119.283 118.700 -0.027 0.000 2.104 25 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 25 N C 1.607 177.036 175.510 -0.134 0.000 1.024 25 N CA 1.521 54.464 53.050 -0.178 0.000 0.853 25 N CB -0.130 38.252 38.487 -0.176 0.000 1.008 25 N HN 0.303 nan 8.380 nan 0.000 0.424 26 Q N -1.885 117.855 119.800 -0.100 0.000 2.360 26 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 26 Q C 0.545 176.777 176.000 0.387 0.000 0.915 26 Q CA 0.056 55.851 55.803 -0.013 0.000 0.943 26 Q CB 0.202 28.630 28.738 -0.516 0.000 1.064 26 Q HN 0.432 nan 8.270 nan 0.000 0.511 27 F N 1.377 121.579 119.950 0.420 0.000 2.717 27 F HA 0.013 4.540 4.527 -0.000 0.000 0.295 27 F C 1.251 177.418 175.800 0.611 0.000 1.117 27 F CA -0.408 57.956 58.000 0.607 0.000 1.361 27 F CB 0.375 39.701 39.000 0.543 0.000 1.112 27 F HN 0.107 nan 8.300 nan 0.000 0.594 28 H N 0.255 119.668 119.070 0.571 0.000 2.801 28 H HA 0.474 5.030 4.556 -0.000 0.000 0.377 28 H C 0.696 176.144 175.328 0.201 0.000 1.304 28 H CA 0.106 56.472 56.048 0.530 0.000 1.451 28 H CB -0.212 29.856 29.762 0.510 0.000 1.474 28 H HN 0.362 nan 8.280 nan 0.000 0.620 29 G N -0.042 108.746 108.800 -0.020 0.000 2.483 29 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.521 29 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.521 29 G C -0.970 173.827 174.900 -0.172 0.000 1.278 29 G CA -0.271 44.665 45.100 -0.273 0.000 0.965 29 G HN 0.883 nan 8.290 nan 0.000 0.504 30 K N -0.748 119.461 120.400 -0.319 0.000 2.174 30 K HA 0.604 4.924 4.320 -0.000 0.000 0.275 30 K C -0.875 175.383 176.600 -0.571 0.000 1.015 30 K CA -0.588 55.516 56.287 -0.304 0.000 0.933 30 K CB 0.681 32.989 32.500 -0.319 0.000 1.025 30 K HN 0.474 nan 8.250 nan 0.000 0.463 31 W N 2.223 123.292 121.300 -0.386 0.000 2.882 31 W HA 0.363 5.023 4.660 -0.000 0.000 0.345 31 W C -1.076 175.200 176.519 -0.405 0.000 1.125 31 W CA -0.514 56.598 57.345 -0.388 0.000 1.167 31 W CB 1.046 30.309 29.460 -0.330 0.000 1.431 31 W HN 0.423 nan 8.180 nan 0.000 0.543 32 Y N 0.873 121.309 120.300 0.226 0.000 2.360 32 Y HA 0.230 4.780 4.550 -0.000 0.000 0.337 32 Y C 0.495 176.475 175.900 0.134 0.000 1.039 32 Y CA -1.036 57.147 58.100 0.137 0.000 1.109 32 Y CB 1.777 40.286 38.460 0.082 0.000 1.201 32 Y HN 0.280 nan 8.280 nan 0.000 0.458 33 Q N 2.851 122.807 119.800 0.260 0.000 2.837 33 Q HA 0.129 4.469 4.340 -0.000 0.000 0.235 33 Q C 0.199 176.264 176.000 0.108 0.000 1.348 33 Q CA -0.172 55.719 55.803 0.146 0.000 0.990 33 Q CB 0.141 28.947 28.738 0.113 0.000 1.570 33 Q HN 0.830 nan 8.270 nan 0.000 0.575 34 V N 1.501 121.476 119.914 0.102 0.000 2.427 34 V HA -0.023 4.097 4.120 -0.000 0.000 0.248 34 V C 1.023 177.129 176.094 0.020 0.000 1.051 34 V CA 1.541 63.905 62.300 0.107 0.000 1.048 34 V CB -0.071 31.828 31.823 0.127 0.000 0.666 34 V HN 0.695 nan 8.190 nan 0.000 0.456 35 G N -0.517 108.117 108.800 -0.276 0.000 2.638 35 G HA2 0.680 4.640 3.960 -0.000 0.000 0.302 35 G HA3 0.680 4.640 3.960 -0.000 0.000 0.302 35 G C -1.193 173.472 174.900 -0.392 0.000 1.365 35 G CA -0.616 44.053 45.100 -0.718 0.000 0.987 35 G HN 0.125 nan 8.290 nan 0.000 0.495 36 R N 0.605 121.042 120.500 -0.105 0.000 2.564 36 R HA 0.698 5.038 4.340 -0.000 0.000 0.284 36 R C -1.244 175.168 176.300 0.186 0.000 1.031 36 R CA -0.558 55.616 56.100 0.122 0.000 0.904 36 R CB 1.932 32.247 30.300 0.025 0.000 1.199 36 R HN 0.878 nan 8.270 nan 0.000 0.443 37 A N 2.071 125.005 122.820 0.191 0.000 2.486 37 A HA 0.867 5.187 4.320 -0.000 0.000 0.300 37 A C -1.123 176.403 177.584 -0.096 0.000 1.048 37 A CA -0.386 51.657 52.037 0.009 0.000 0.696 37 A CB 2.128 21.051 19.000 -0.129 0.000 1.278 37 A HN 0.862 nan 8.150 nan 0.000 0.405 38 G N 0.465 109.142 108.800 -0.205 0.000 2.601 38 G HA2 0.446 4.406 3.960 -0.000 0.000 0.291 38 G HA3 0.446 4.406 3.960 -0.000 0.000 0.291 38 G C 0.089 174.667 174.900 -0.537 0.000 1.456 38 G CA 0.026 44.875 45.100 -0.418 0.000 0.804 38 G HN 0.834 nan 8.290 nan 0.000 0.499 39 N N 0.116 118.367 118.700 -0.748 0.000 2.109 39 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 39 N C 1.085 176.295 175.510 -0.500 0.000 1.034 39 N CA 1.222 53.870 53.050 -0.670 0.000 0.846 39 N CB -0.349 37.849 38.487 -0.482 0.000 1.010 39 N HN 0.858 nan 8.380 nan 0.000 0.425 40 A N 0.406 123.118 122.820 -0.179 0.000 2.328 40 A HA 0.744 5.064 4.320 -0.000 0.000 0.284 40 A C 0.229 177.832 177.584 0.031 0.000 1.160 40 A CA 0.171 52.212 52.037 0.007 0.000 0.818 40 A CB 0.373 19.540 19.000 0.279 0.000 1.087 40 A HN 0.864 nan 8.150 nan 0.000 0.504 50 K N 2.967 123.388 120.400 0.036 0.000 2.350 50 K HA 0.189 4.509 4.320 -0.000 0.000 0.279 50 K C 0.299 176.940 176.600 0.069 0.000 1.027 50 K CA -0.168 56.153 56.287 0.056 0.000 0.969 50 K CB 0.509 33.046 32.500 0.061 0.000 0.954 50 K HN 0.792 nan 8.250 nan 0.000 0.474 51 M N 1.120 120.766 119.600 0.077 0.000 2.240 51 M HA -0.022 4.458 4.480 -0.000 0.000 0.317 51 M C -0.240 176.125 176.300 0.108 0.000 1.087 51 M CA 1.161 56.514 55.300 0.088 0.000 1.176 51 M CB 0.525 33.166 32.600 0.069 0.000 1.439 51 M HN 0.504 nan 8.290 nan 0.000 0.452 52 T N 2.497 117.128 114.554 0.130 0.000 2.906 52 T HA 0.785 5.135 4.350 -0.000 0.000 0.295 52 T C -1.554 173.258 174.700 0.186 0.000 1.075 52 T CA -0.669 61.508 62.100 0.128 0.000 1.005 52 T CB 1.740 70.659 68.868 0.085 0.000 1.136 52 T HN 0.767 nan 8.240 nan 0.000 0.498 53 A N 1.987 124.894 122.820 0.146 0.000 2.342 53 A HA 0.742 5.062 4.320 -0.000 0.000 0.323 53 A C -0.754 176.884 177.584 0.091 0.000 1.125 53 A CA -0.612 51.495 52.037 0.115 0.000 0.785 53 A CB 1.089 20.137 19.000 0.079 0.000 1.221 53 A HN 0.722 nan 8.150 nan 0.000 0.463 54 Q N 1.822 121.691 119.800 0.115 0.000 2.363 54 Q HA 0.432 4.772 4.340 -0.000 0.000 0.265 54 Q C -1.264 174.905 176.000 0.282 0.000 1.032 54 Q CA -0.111 55.815 55.803 0.205 0.000 0.746 54 Q CB 1.821 30.761 28.738 0.335 0.000 1.237 54 Q HN 0.732 nan 8.270 nan 0.000 0.475 55 I N 2.810 123.486 120.570 0.177 0.000 2.325 55 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 55 I C -0.677 175.575 176.117 0.225 0.000 1.019 55 I CA -0.410 60.995 61.300 0.175 0.000 1.302 55 I CB 0.515 38.560 38.000 0.075 0.000 1.401 55 I HN 0.511 nan 8.210 nan 0.000 0.485 56 Y N 4.775 125.123 120.300 0.079 0.000 2.504 56 Y HA 0.241 4.790 4.550 -0.000 0.000 0.339 56 Y C 0.304 176.402 175.900 0.330 0.000 0.974 56 Y CA -0.773 57.405 58.100 0.129 0.000 1.232 56 Y CB 0.888 39.381 38.460 0.054 0.000 1.108 56 Y HN 0.483 nan 8.280 nan 0.000 0.509 57 E N 4.312 124.731 120.200 0.365 0.000 2.001 57 E HA 0.162 4.512 4.350 -0.000 0.000 0.279 57 E C -0.897 175.917 176.600 0.356 0.000 1.045 57 E CA -0.212 56.376 56.400 0.314 0.000 0.833 57 E CB 0.385 30.173 29.700 0.148 0.000 1.077 57 E HN 0.637 nan 8.360 nan 0.000 0.397 58 L N 5.573 127.024 121.223 0.380 0.000 2.536 58 L HA 0.118 4.458 4.340 -0.000 0.000 0.282 58 L C 0.053 176.930 176.870 0.011 0.000 1.174 58 L CA -0.042 54.829 54.840 0.051 0.000 0.989 58 L CB -0.132 41.957 42.059 0.051 0.000 1.311 58 L HN 0.442 nan 8.230 nan 0.000 0.455 59 K N 2.816 123.210 120.400 -0.010 0.000 2.380 59 K HA -0.026 4.294 4.320 -0.000 0.000 0.267 59 K C 0.964 177.556 176.600 -0.014 0.000 0.990 59 K CA -0.559 55.731 56.287 0.006 0.000 0.946 59 K CB 0.731 33.239 32.500 0.014 0.000 0.937 59 K HN 0.461 nan 8.250 nan 0.000 0.491 60 E N 1.764 121.964 120.200 -0.000 0.000 2.171 60 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 60 E C 0.978 177.573 176.600 -0.008 0.000 0.997 60 E CA 1.410 57.807 56.400 -0.005 0.000 0.810 60 E CB -0.191 29.510 29.700 0.002 0.000 0.738 60 E HN 0.649 nan 8.360 nan 0.000 0.467 61 D N 0.888 121.288 120.400 -0.001 0.000 2.323 61 D HA -0.053 4.587 4.640 -0.000 0.000 0.239 61 D C -0.432 175.870 176.300 0.003 0.000 1.129 61 D CA -0.059 53.944 54.000 0.005 0.000 0.865 61 D CB -0.394 40.416 40.800 0.015 0.000 0.913 61 D HN -0.059 nan 8.370 nan 0.000 0.517 62 K N 0.277 120.665 120.400 -0.020 0.000 6.088 62 K HA -0.131 4.189 4.320 -0.000 0.000 0.624 62 K C -0.805 175.792 176.600 -0.004 0.000 1.685 62 K CA 0.934 57.200 56.287 -0.036 0.000 1.516 62 K CB -1.282 31.216 32.500 -0.004 0.000 1.815 62 K HN 0.630 nan 8.250 nan 0.000 0.319 63 S N 1.280 116.938 115.700 -0.069 0.000 2.769 63 S HA 0.265 4.735 4.470 -0.000 0.000 0.283 63 S C -1.633 172.935 174.600 -0.053 0.000 0.936 63 S CA -1.218 57.019 58.200 0.062 0.000 0.893 63 S CB 0.288 63.560 63.200 0.121 0.000 1.125 63 S HN 0.356 nan 8.310 nan 0.000 0.464 64 Y N 1.221 121.614 120.300 0.155 0.000 2.356 64 Y HA 0.517 5.067 4.550 0.000 0.000 0.334 64 Y C 0.534 176.356 175.900 -0.130 0.000 0.958 64 Y CA -0.595 57.507 58.100 0.004 0.000 1.196 64 Y CB 1.289 39.675 38.460 -0.123 0.000 1.137 64 Y HN 0.812 nan 8.280 nan 0.000 0.485 65 N N 2.833 121.570 118.700 0.063 0.000 2.402 65 N HA 0.181 4.921 4.740 -0.000 0.000 0.259 65 N C -1.249 174.193 175.510 -0.112 0.000 1.167 65 N CA 0.052 53.091 53.050 -0.017 0.000 0.949 65 N CB 0.456 38.951 38.487 0.013 0.000 1.212 65 N HN 0.332 nan 8.380 nan 0.000 0.493 66 V N 2.571 122.300 119.914 -0.308 0.000 2.383 66 V HA 0.284 4.404 4.120 -0.000 0.000 0.275 66 V C 0.623 176.573 176.094 -0.240 0.000 1.036 66 V CA -0.633 61.395 62.300 -0.454 0.000 0.889 66 V CB 1.124 32.331 31.823 -1.027 0.000 0.985 66 V HN 0.594 nan 8.190 nan 0.000 0.459 67 T N 4.630 119.112 114.554 -0.120 0.000 2.771 67 T HA 0.719 5.069 4.350 -0.000 0.000 0.281 67 T C -0.162 174.549 174.700 0.018 0.000 0.982 67 T CA -0.229 61.863 62.100 -0.014 0.000 0.978 67 T CB 1.041 69.936 68.868 0.046 0.000 0.930 67 T HN 0.934 nan 8.240 nan 0.000 0.447 68 A N 4.531 127.370 122.820 0.032 0.000 2.301 68 A HA 0.723 5.043 4.320 -0.000 0.000 0.312 68 A C -0.407 177.203 177.584 0.043 0.000 1.182 68 A CA -0.622 51.438 52.037 0.038 0.000 0.826 68 A CB 0.906 19.918 19.000 0.019 0.000 1.134 68 A HN 0.798 nan 8.150 nan 0.000 0.501 69 V N 3.558 123.489 119.914 0.028 0.000 2.417 69 V HA 0.601 4.721 4.120 -0.000 0.000 0.291 69 V C 0.100 176.173 176.094 -0.035 0.000 1.024 69 V CA -0.505 61.764 62.300 -0.050 0.000 0.861 69 V CB 0.953 32.770 31.823 -0.009 0.000 0.985 69 V HN 0.984 nan 8.190 nan 0.000 0.436 70 R N 3.475 123.924 120.500 -0.084 0.000 2.740 70 R HA 0.506 4.846 4.340 -0.000 0.000 0.273 70 R C -1.497 174.840 176.300 0.062 0.000 0.998 70 R CA -0.685 55.418 56.100 0.006 0.000 0.900 70 R CB 2.918 33.221 30.300 0.004 0.000 1.223 70 R HN 0.700 nan 8.270 nan 0.000 0.466 71 F N 3.776 123.682 119.950 -0.073 0.000 2.293 71 F HA 0.416 4.943 4.527 0.000 0.000 0.370 71 F C -0.384 175.389 175.800 -0.045 0.000 1.090 71 F CA -0.917 57.044 58.000 -0.065 0.000 1.133 71 F CB 0.479 39.455 39.000 -0.040 0.000 1.360 71 F HN 0.504 nan 8.300 nan 0.000 0.489 72 R N 3.606 124.057 120.500 -0.081 0.000 2.837 72 R HA 0.473 4.813 4.340 -0.000 0.000 0.271 72 R C -0.565 175.612 176.300 -0.204 0.000 0.993 72 R CA -0.997 54.986 56.100 -0.195 0.000 0.931 72 R CB 0.818 31.067 30.300 -0.086 0.000 1.206 72 R HN 0.522 nan 8.270 nan 0.000 0.474 73 K N 1.695 121.973 120.400 -0.203 0.000 3.078 73 K HA -0.295 4.025 4.320 -0.000 0.000 0.261 73 K C -0.798 175.718 176.600 -0.140 0.000 0.947 73 K CA 1.384 57.585 56.287 -0.142 0.000 0.702 73 K CB -1.237 31.221 32.500 -0.070 0.000 1.318 73 K HN 0.843 nan 8.250 nan 0.000 0.473 74 K N -1.859 118.361 120.400 -0.300 0.000 3.209 74 K HA -0.251 4.069 4.320 -0.000 0.000 0.289 74 K C -0.456 176.265 176.600 0.202 0.000 1.191 74 K CA 1.598 57.785 56.287 -0.166 0.000 0.851 74 K CB -0.763 31.714 32.500 -0.038 0.000 1.242 74 K HN 0.415 nan 8.250 nan 0.000 0.480 75 K N -0.422 120.101 120.400 0.206 0.000 2.509 75 K HA 0.386 4.706 4.320 -0.000 0.000 0.266 75 K C -0.580 176.190 176.600 0.284 0.000 0.987 75 K CA -0.891 55.554 56.287 0.264 0.000 0.868 75 K CB 2.070 34.642 32.500 0.120 0.000 1.421 75 K HN -0.011 nan 8.250 nan 0.000 0.444 76 c N 1.706 120.386 118.600 0.134 0.000 2.482 76 c HA 0.179 4.749 4.570 -0.000 0.000 0.378 76 c C 0.198 174.160 174.090 -0.214 0.000 1.284 76 c CA -0.281 56.002 56.329 -0.077 0.000 1.826 76 c CB -0.827 41.575 42.510 -0.180 0.000 2.473 76 c HN 0.553 nan 8.230 nan 0.000 0.562 77 D N 1.778 122.026 120.400 -0.254 0.000 2.233 77 D HA 0.436 5.076 4.640 -0.000 0.000 0.240 77 D C -1.035 175.062 176.300 -0.338 0.000 1.074 77 D CA -0.111 53.780 54.000 -0.182 0.000 0.838 77 D CB 0.525 41.289 40.800 -0.060 0.000 1.124 77 D HN 0.505 nan 8.370 nan 0.000 0.475 78 Y N 1.024 121.342 120.300 0.030 0.000 2.446 78 Y HA 0.687 5.237 4.550 0.000 0.000 0.338 78 Y C 0.250 176.155 175.900 0.008 0.000 1.055 78 Y CA -1.040 57.071 58.100 0.018 0.000 1.101 78 Y CB 2.277 40.744 38.460 0.011 0.000 1.221 78 Y HN 0.418 nan 8.280 nan 0.000 0.460 79 A N 1.419 124.332 122.820 0.155 0.000 2.480 79 A HA 0.675 4.995 4.320 -0.000 0.000 0.289 79 A C -1.163 176.454 177.584 0.055 0.000 1.044 79 A CA -0.654 51.432 52.037 0.081 0.000 0.761 79 A CB 0.852 19.881 19.000 0.049 0.000 1.289 79 A HN 0.590 nan 8.150 nan 0.000 0.401 80 T N 3.581 118.156 114.554 0.035 0.000 2.807 80 T HA 0.695 5.045 4.350 -0.000 0.000 0.279 80 T C 0.008 174.714 174.700 0.010 0.000 0.993 80 T CA -0.181 61.920 62.100 0.002 0.000 0.970 80 T CB 0.946 69.812 68.868 -0.003 0.000 0.950 80 T HN 0.639 nan 8.240 nan 0.000 0.441 81 M N 1.544 121.128 119.600 -0.027 0.000 2.761 81 M HA 0.512 4.992 4.480 -0.000 0.000 0.305 81 M C -0.566 175.728 176.300 -0.010 0.000 1.235 81 M CA -0.910 54.419 55.300 0.049 0.000 0.850 81 M CB 2.488 35.148 32.600 0.100 0.000 1.744 81 M HN 0.392 nan 8.290 nan 0.000 0.480 82 T N 1.587 116.217 114.554 0.126 0.000 2.892 82 T HA 0.520 4.870 4.350 -0.000 0.000 0.311 82 T C -0.746 174.169 174.700 0.359 0.000 1.033 82 T CA -0.379 61.809 62.100 0.147 0.000 0.991 82 T CB 0.097 69.042 68.868 0.129 0.000 0.981 82 T HN 0.332 nan 8.240 nan 0.000 0.457 83 F N 2.846 122.845 119.950 0.080 0.000 2.412 83 F HA 0.509 5.036 4.527 -0.000 0.000 0.348 83 F C 0.904 176.868 175.800 0.274 0.000 1.102 83 F CA -1.097 57.000 58.000 0.162 0.000 1.196 83 F CB 1.109 40.154 39.000 0.075 0.000 1.144 83 F HN 0.274 nan 8.300 nan 0.000 0.541 84 V N 1.846 122.039 119.914 0.464 0.000 2.769 84 V HA 0.552 4.672 4.120 -0.000 0.000 0.312 84 V C -2.869 173.411 176.094 0.310 0.000 1.061 84 V CA -3.184 59.318 62.300 0.338 0.000 0.931 84 V CB 1.650 33.585 31.823 0.187 0.000 1.010 84 V HN 0.407 nan 8.190 nan 0.000 0.433 85 P HA 0.261 nan 4.420 nan 0.000 0.262 85 P C 0.405 177.639 177.300 -0.110 0.000 1.182 85 P CA 0.954 64.010 63.100 -0.073 0.000 0.761 85 P CB 0.494 32.177 31.700 -0.028 0.000 0.795 86 G N 1.284 109.936 108.800 -0.246 0.000 2.606 86 G HA2 0.291 4.251 3.960 -0.000 0.000 0.262 86 G HA3 0.291 4.251 3.960 -0.000 0.000 0.262 86 G C 1.205 176.025 174.900 -0.133 0.000 1.394 86 G CA 0.067 45.076 45.100 -0.152 0.000 1.044 86 G HN 0.433 nan 8.290 nan 0.000 0.553 87 S N -0.986 114.654 115.700 -0.099 0.000 2.359 87 S HA -0.087 4.383 4.470 -0.000 0.000 0.222 87 S C 0.937 175.482 174.600 -0.091 0.000 1.038 87 S CA 0.997 59.151 58.200 -0.077 0.000 1.051 87 S CB -0.355 62.809 63.200 -0.059 0.000 0.944 87 S HN 0.450 nan 8.310 nan 0.000 0.433 88 Q N 2.393 122.123 119.800 -0.117 0.000 2.230 88 Q HA 0.507 4.847 4.340 -0.000 0.000 0.253 88 Q C -2.818 173.077 176.000 -0.175 0.000 0.919 88 Q CA -2.559 53.176 55.803 -0.113 0.000 0.908 88 Q CB 0.779 29.457 28.738 -0.099 0.000 1.245 88 Q HN 0.232 nan 8.270 nan 0.000 0.437 89 P HA 0.067 nan 4.420 nan 0.000 0.267 89 P C 0.540 177.699 177.300 -0.235 0.000 1.209 89 P CA 0.876 63.923 63.100 -0.087 0.000 0.763 89 P CB 0.460 32.218 31.700 0.096 0.000 0.816 90 G N 2.205 110.604 108.800 -0.668 0.000 2.253 90 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.209 90 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.209 90 G C -0.073 174.357 174.900 -0.785 0.000 0.997 90 G CA -0.427 43.983 45.100 -1.150 0.000 0.640 90 G HN 0.528 nan 8.290 nan 0.000 0.496 91 E N -0.263 119.489 120.200 -0.747 0.000 2.242 91 E HA 0.712 5.062 4.350 -0.000 0.000 0.275 91 E C -0.679 175.421 176.600 -0.834 0.000 1.002 91 E CA -0.521 55.565 56.400 -0.524 0.000 0.841 91 E CB 1.106 30.630 29.700 -0.293 0.000 1.109 91 E HN 0.213 nan 8.360 nan 0.000 0.394 92 F N -0.399 119.478 119.950 -0.123 0.000 2.726 92 F HA 0.514 5.041 4.527 -0.000 0.000 0.324 92 F C 0.004 175.768 175.800 -0.060 0.000 1.140 92 F CA -0.765 57.204 58.000 -0.052 0.000 0.964 92 F CB 1.940 40.934 39.000 -0.009 0.000 1.399 92 F HN 0.349 nan 8.300 nan 0.000 0.491 93 T N -0.858 113.813 114.554 0.195 0.000 2.900 93 T HA 0.599 4.949 4.350 -0.000 0.000 0.303 93 T C -1.516 173.237 174.700 0.089 0.000 1.142 93 T CA -0.777 61.409 62.100 0.143 0.000 1.007 93 T CB 1.649 70.575 68.868 0.096 0.000 1.156 93 T HN 0.572 nan 8.240 nan 0.000 0.490 94 L N 2.693 123.892 121.223 -0.040 0.000 2.410 94 L HA 0.582 4.922 4.340 -0.000 0.000 0.273 94 L C 0.926 177.760 176.870 -0.059 0.000 1.144 94 L CA 0.574 55.249 54.840 -0.276 0.000 0.863 94 L CB 0.057 41.553 42.059 -0.938 0.000 1.140 94 L HN 1.048 nan 8.230 nan 0.000 0.463 95 G N 3.012 111.853 108.800 0.069 0.000 2.467 95 G HA2 0.190 4.150 3.960 -0.000 0.000 0.257 95 G HA3 0.190 4.150 3.960 -0.000 0.000 0.257 95 G C 0.337 175.329 174.900 0.153 0.000 1.227 95 G CA -0.193 44.975 45.100 0.114 0.000 0.835 95 G HN 0.957 nan 8.290 nan 0.000 0.556 96 N N -0.006 118.772 118.700 0.129 0.000 2.714 96 N HA -0.217 4.523 4.740 -0.000 0.000 0.252 96 N C 1.149 176.812 175.510 0.255 0.000 1.014 96 N CA 0.785 53.921 53.050 0.144 0.000 0.735 96 N CB -1.042 37.512 38.487 0.111 0.000 0.924 96 N HN 0.579 nan 8.380 nan 0.000 0.540 97 I N -0.201 120.477 120.570 0.180 0.000 2.423 97 I HA -0.281 3.889 4.170 -0.000 0.000 0.254 97 I C 1.609 177.887 176.117 0.268 0.000 1.151 97 I CA 1.400 62.802 61.300 0.171 0.000 1.421 97 I CB 0.043 38.045 38.000 0.004 0.000 1.079 97 I HN 0.294 nan 8.210 nan 0.000 0.431 98 K N 0.683 121.182 120.400 0.166 0.000 2.283 98 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 98 K C 2.001 178.661 176.600 0.099 0.000 1.048 98 K CA 1.353 57.709 56.287 0.115 0.000 0.948 98 K CB -0.260 32.281 32.500 0.068 0.000 0.742 98 K HN 0.470 nan 8.250 nan 0.000 0.458 99 S N -0.186 115.565 115.700 0.085 0.000 2.515 99 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 99 S C 0.201 174.701 174.600 -0.167 0.000 0.987 99 S CA 0.167 58.318 58.200 -0.083 0.000 0.936 99 S CB -0.361 62.716 63.200 -0.205 0.000 0.766 99 S HN 0.142 nan 8.310 nan 0.000 0.528 100 Y N 2.704 122.993 120.300 -0.019 0.000 2.326 100 Y HA 0.548 5.098 4.550 -0.000 0.000 0.337 100 Y C -2.591 173.303 175.900 -0.009 0.000 1.023 100 Y CA -2.811 55.276 58.100 -0.022 0.000 1.143 100 Y CB 0.399 38.836 38.460 -0.039 0.000 1.183 100 Y HN 0.076 nan 8.280 nan 0.000 0.485 101 P HA 0.247 nan 4.420 nan 0.000 0.282 101 P C 0.731 178.077 177.300 0.077 0.000 1.262 101 P CA 0.344 63.487 63.100 0.072 0.000 0.773 101 P CB 1.221 32.943 31.700 0.036 0.000 0.879 102 G N 2.357 111.197 108.800 0.066 0.000 2.234 102 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 102 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 102 G C -0.116 174.826 174.900 0.070 0.000 0.987 102 G CA -0.258 44.879 45.100 0.062 0.000 0.625 102 G HN 0.546 nan 8.290 nan 0.000 0.532 103 L N 2.851 124.123 121.223 0.082 0.000 2.342 103 L HA 0.607 4.947 4.340 -0.000 0.000 0.285 103 L C 1.793 178.706 176.870 0.071 0.000 1.095 103 L CA 1.235 56.120 54.840 0.074 0.000 0.843 103 L CB 1.023 43.112 42.059 0.049 0.000 1.201 103 L HN 0.346 nan 8.230 nan 0.000 0.445 104 T N -1.167 113.430 114.554 0.070 0.000 3.014 104 T HA 0.234 4.584 4.350 -0.000 0.000 0.250 104 T C 0.549 175.286 174.700 0.062 0.000 1.060 104 T CA 0.414 62.551 62.100 0.061 0.000 1.040 104 T CB -0.030 68.870 68.868 0.055 0.000 0.971 104 T HN 0.573 nan 8.240 nan 0.000 0.497 105 S N -0.289 115.456 115.700 0.077 0.000 2.537 105 S HA 0.686 5.156 4.470 -0.000 0.000 0.270 105 S C -1.828 172.852 174.600 0.132 0.000 1.142 105 S CA -0.940 57.309 58.200 0.082 0.000 0.870 105 S CB 2.195 65.428 63.200 0.055 0.000 1.112 105 S HN 0.360 nan 8.310 nan 0.000 0.466 106 Y N 1.421 121.698 120.300 -0.040 0.000 2.482 106 Y HA 0.750 5.300 4.550 -0.000 0.000 0.334 106 Y C -2.110 173.756 175.900 -0.057 0.000 1.091 106 Y CA -0.879 57.181 58.100 -0.066 0.000 1.027 106 Y CB 1.658 40.040 38.460 -0.131 0.000 1.306 106 Y HN 0.979 nan 8.280 nan 0.000 0.446 107 L N 5.817 126.805 121.223 -0.392 0.000 2.455 107 L HA 0.831 5.171 4.340 -0.000 0.000 0.264 107 L C -1.873 174.791 176.870 -0.344 0.000 0.968 107 L CA -0.713 53.999 54.840 -0.213 0.000 0.827 107 L CB 2.242 44.250 42.059 -0.085 0.000 1.317 107 L HN 0.457 nan 8.230 nan 0.000 0.407 108 V N 4.116 123.905 119.914 -0.207 0.000 2.680 108 V HA 0.728 4.848 4.120 -0.000 0.000 0.309 108 V C -0.703 175.295 176.094 -0.161 0.000 1.052 108 V CA -0.728 61.370 62.300 -0.337 0.000 0.908 108 V CB 2.135 33.751 31.823 -0.345 0.000 1.001 108 V HN 0.752 nan 8.190 nan 0.000 0.431 109 R N 2.463 122.838 120.500 -0.209 0.000 2.531 109 R HA 0.532 4.872 4.340 -0.000 0.000 0.293 109 R C -1.656 174.562 176.300 -0.136 0.000 1.124 109 R CA -0.391 55.656 56.100 -0.088 0.000 0.945 109 R CB 1.867 32.201 30.300 0.057 0.000 1.195 109 R HN 0.534 nan 8.270 nan 0.000 0.433 110 V N 6.082 125.865 119.914 -0.219 0.000 2.403 110 V HA -0.010 4.110 4.120 -0.000 0.000 0.265 110 V C 1.271 177.283 176.094 -0.136 0.000 1.034 110 V CA 0.170 62.325 62.300 -0.241 0.000 1.036 110 V CB 0.944 32.512 31.823 -0.425 0.000 1.032 110 V HN 0.718 nan 8.190 nan 0.000 0.478 111 V N 3.792 123.654 119.914 -0.087 0.000 2.346 111 V HA 0.009 4.129 4.120 -0.000 0.000 0.244 111 V C 1.010 177.036 176.094 -0.113 0.000 1.037 111 V CA 1.691 63.929 62.300 -0.103 0.000 1.029 111 V CB 0.339 32.069 31.823 -0.154 0.000 0.663 111 V HN 0.811 nan 8.190 nan 0.000 0.454 112 S N -2.017 113.629 115.700 -0.090 0.000 2.537 112 S HA 0.581 5.051 4.470 -0.000 0.000 0.271 112 S C -0.891 173.684 174.600 -0.042 0.000 1.148 112 S CA 0.001 58.170 58.200 -0.052 0.000 0.868 112 S CB 2.078 65.249 63.200 -0.048 0.000 1.115 112 S HN 0.387 nan 8.310 nan 0.000 0.461 113 T N 1.829 116.313 114.554 -0.116 0.000 2.886 113 T HA 0.439 4.789 4.350 -0.000 0.000 0.330 113 T C -1.161 173.281 174.700 -0.430 0.000 1.488 113 T CA -0.490 61.437 62.100 -0.288 0.000 1.054 113 T CB 0.963 69.666 68.868 -0.274 0.000 1.348 113 T HN 0.740 nan 8.240 nan 0.000 0.489 114 N N 2.071 120.469 118.700 -0.503 0.000 2.238 114 N HA 0.100 4.840 4.740 -0.000 0.000 0.235 114 N C 0.562 176.063 175.510 -0.016 0.000 1.209 114 N CA -0.178 52.718 53.050 -0.256 0.000 0.879 114 N CB -0.475 37.838 38.487 -0.289 0.000 1.136 114 N HN 0.763 nan 8.380 nan 0.000 0.517 115 Y N 0.389 120.738 120.300 0.082 0.000 3.651 115 Y HA -0.407 4.143 4.550 0.000 0.000 0.418 115 Y C 1.051 176.946 175.900 -0.009 0.000 1.085 115 Y CA 2.115 60.302 58.100 0.146 0.000 2.515 115 Y CB -1.970 36.541 38.460 0.085 0.000 0.884 115 Y HN 0.575 nan 8.280 nan 0.000 0.517 116 N N -1.068 117.677 118.700 0.076 0.000 2.187 116 N HA 0.223 4.963 4.740 -0.000 0.000 0.212 116 N C 0.750 176.218 175.510 -0.071 0.000 1.152 116 N CA 0.743 53.760 53.050 -0.055 0.000 0.872 116 N CB 0.466 38.946 38.487 -0.012 0.000 1.025 116 N HN 0.636 nan 8.380 nan 0.000 0.514 117 Q N -0.668 119.124 119.800 -0.012 0.000 2.129 117 Q HA 0.160 4.500 4.340 -0.000 0.000 0.164 117 Q C -0.376 175.762 176.000 0.230 0.000 0.573 117 Q CA -0.160 55.692 55.803 0.082 0.000 0.812 117 Q CB 0.552 29.394 28.738 0.173 0.000 1.106 117 Q HN 0.527 nan 8.270 nan 0.000 0.405 118 H N -0.792 118.411 119.070 0.221 0.000 2.771 118 H HA 0.878 5.434 4.556 0.000 0.000 0.367 118 H C -1.373 174.060 175.328 0.176 0.000 1.172 118 H CA -0.992 55.196 56.048 0.233 0.000 1.186 118 H CB 2.121 31.950 29.762 0.111 0.000 1.790 118 H HN 0.267 nan 8.280 nan 0.000 0.556 119 A N 1.824 124.686 122.820 0.071 0.000 2.574 119 A HA 0.525 4.845 4.320 -0.000 0.000 0.297 119 A C -1.283 176.263 177.584 -0.062 0.000 1.062 119 A CA -0.828 51.094 52.037 -0.191 0.000 0.686 119 A CB 2.040 20.504 19.000 -0.893 0.000 1.285 119 A HN 0.755 nan 8.150 nan 0.000 0.403 120 M N 2.825 122.415 119.600 -0.017 0.000 2.106 120 M HA 0.548 5.028 4.480 -0.000 0.000 0.288 120 M C -1.886 174.429 176.300 0.025 0.000 0.941 120 M CA -0.403 54.923 55.300 0.044 0.000 0.934 120 M CB 1.475 34.108 32.600 0.054 0.000 1.551 120 M HN 0.483 nan 8.290 nan 0.000 0.437 121 V N 4.849 124.796 119.914 0.054 0.000 2.581 121 V HA 0.522 4.642 4.120 -0.000 0.000 0.303 121 V C -0.912 175.197 176.094 0.025 0.000 1.041 121 V CA -0.641 61.623 62.300 -0.059 0.000 0.907 121 V CB 1.836 33.546 31.823 -0.187 0.000 0.994 121 V HN 0.749 nan 8.190 nan 0.000 0.442 122 F N 4.684 124.494 119.950 -0.233 0.000 2.436 122 F HA 0.772 5.299 4.527 -0.000 0.000 0.340 122 F C -1.147 174.432 175.800 -0.368 0.000 1.113 122 F CA -0.711 57.230 58.000 -0.098 0.000 1.022 122 F CB 1.135 40.151 39.000 0.027 0.000 1.128 122 F HN 0.341 nan 8.300 nan 0.000 0.466 123 F N 5.522 125.013 119.950 -0.764 0.000 2.507 123 F HA 0.476 5.003 4.527 -0.000 0.000 0.325 123 F C -0.462 174.788 175.800 -0.916 0.000 1.116 123 F CA -0.842 56.737 58.000 -0.701 0.000 0.930 123 F CB 1.962 40.716 39.000 -0.410 0.000 1.146 123 F HN 0.350 nan 8.300 nan 0.000 0.447 124 K N 4.924 125.001 120.400 -0.538 0.000 2.507 124 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 124 K C -1.498 174.956 176.600 -0.243 0.000 0.943 124 K CA -0.618 55.486 56.287 -0.305 0.000 0.794 124 K CB 1.986 34.419 32.500 -0.112 0.000 1.188 124 K HN 0.867 nan 8.250 nan 0.000 0.428 125 K N 0.348 120.688 120.400 -0.099 0.000 2.469 125 K HA 0.590 4.910 4.320 -0.000 0.000 0.268 125 K C -1.428 175.234 176.600 0.102 0.000 1.027 125 K CA -1.027 55.242 56.287 -0.030 0.000 0.893 125 K CB 2.029 34.513 32.500 -0.027 0.000 1.460 125 K HN 0.133 nan 8.250 nan 0.000 0.449 126 V N 1.771 121.754 119.914 0.115 0.000 2.462 126 V HA 0.376 4.496 4.120 -0.000 0.000 0.288 126 V C -1.165 175.013 176.094 0.140 0.000 1.020 126 V CA -0.540 61.848 62.300 0.147 0.000 0.857 126 V CB 1.239 33.117 31.823 0.092 0.000 1.013 126 V HN 0.909 nan 8.190 nan 0.000 0.431 127 S N 3.894 119.708 115.700 0.191 0.000 2.513 127 S HA 0.620 5.090 4.470 -0.000 0.000 0.299 127 S C -0.150 174.549 174.600 0.165 0.000 1.087 127 S CA -0.603 57.670 58.200 0.121 0.000 1.012 127 S CB 2.032 65.238 63.200 0.009 0.000 1.044 127 S HN 0.627 nan 8.310 nan 0.000 0.485 128 Q N 2.109 121.973 119.800 0.106 0.000 2.435 128 Q HA -0.250 4.090 4.340 -0.000 0.000 0.286 128 Q C 0.117 176.178 176.000 0.101 0.000 1.229 128 Q CA 1.118 56.980 55.803 0.098 0.000 0.884 128 Q CB -2.610 26.192 28.738 0.106 0.000 1.245 128 Q HN 1.019 nan 8.270 nan 0.000 0.488 129 N N -1.839 116.917 118.700 0.093 0.000 2.900 129 N HA -0.214 4.526 4.740 -0.000 0.000 0.240 129 N C -0.262 175.288 175.510 0.066 0.000 0.953 129 N CA 1.651 54.742 53.050 0.069 0.000 0.950 129 N CB -0.534 37.980 38.487 0.045 0.000 1.102 129 N HN 0.513 nan 8.380 nan 0.000 0.593 130 R N 1.546 122.116 120.500 0.117 0.000 2.312 130 R HA 0.291 4.631 4.340 -0.000 0.000 0.311 130 R C 0.275 176.605 176.300 0.049 0.000 1.004 130 R CA -0.350 55.764 56.100 0.023 0.000 0.902 130 R CB 1.454 31.752 30.300 -0.004 0.000 1.073 130 R HN 0.172 nan 8.270 nan 0.000 0.457 131 E N 3.445 123.584 120.200 -0.102 0.000 2.115 131 E HA 0.155 4.505 4.350 -0.000 0.000 0.282 131 E C -1.160 175.397 176.600 -0.071 0.000 0.987 131 E CA -0.380 56.023 56.400 0.005 0.000 0.797 131 E CB 0.552 30.252 29.700 0.001 0.000 1.086 131 E HN 0.360 nan 8.360 nan 0.000 0.397 132 Y N 3.432 123.762 120.300 0.050 0.000 2.587 132 Y HA 0.576 5.126 4.550 -0.000 0.000 0.337 132 Y C -0.205 175.766 175.900 0.119 0.000 1.065 132 Y CA -1.025 57.104 58.100 0.049 0.000 1.126 132 Y CB 1.230 39.668 38.460 -0.037 0.000 1.279 132 Y HN 0.466 nan 8.280 nan 0.000 0.489 133 F N -1.250 118.713 119.950 0.022 0.000 2.693 133 F HA 0.840 5.367 4.527 -0.000 0.000 0.309 133 F C -1.203 174.529 175.800 -0.114 0.000 1.129 133 F CA -1.121 56.796 58.000 -0.139 0.000 0.948 133 F CB 1.488 40.402 39.000 -0.144 0.000 1.315 133 F HN 0.475 nan 8.300 nan 0.000 0.447 134 S N 1.212 116.814 115.700 -0.163 0.000 2.615 134 S HA 0.868 5.338 4.470 -0.000 0.000 0.269 134 S C -1.649 173.020 174.600 0.115 0.000 1.161 134 S CA -0.927 57.197 58.200 -0.127 0.000 0.817 134 S CB 1.823 64.969 63.200 -0.090 0.000 1.131 134 S HN 0.883 nan 8.310 nan 0.000 0.467 135 I N 1.557 122.259 120.570 0.219 0.000 2.569 135 I HA 0.525 4.695 4.170 -0.000 0.000 0.290 135 I C -0.499 175.928 176.117 0.517 0.000 1.088 135 I CA -0.604 60.949 61.300 0.422 0.000 1.047 135 I CB 2.612 40.888 38.000 0.460 0.000 1.237 135 I HN 0.920 nan 8.210 nan 0.000 0.421 136 T N 3.955 118.789 114.554 0.468 0.000 2.855 136 T HA 0.552 4.902 4.350 -0.000 0.000 0.281 136 T C -0.610 174.136 174.700 0.077 0.000 1.007 136 T CA -0.736 61.530 62.100 0.276 0.000 1.009 136 T CB 2.033 71.068 68.868 0.279 0.000 0.983 136 T HN 0.528 nan 8.240 nan 0.000 0.455 137 L N 4.618 125.625 121.223 -0.359 0.000 2.353 137 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 137 L C -0.764 176.016 176.870 -0.151 0.000 1.085 137 L CA -0.889 53.679 54.840 -0.453 0.000 0.938 137 L CB -0.007 41.383 42.059 -1.114 0.000 1.312 137 L HN 0.669 nan 8.230 nan 0.000 0.429 138 L N 3.595 124.784 121.223 -0.057 0.000 2.395 138 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 138 L C 0.662 177.686 176.870 0.258 0.000 1.133 138 L CA -0.319 54.546 54.840 0.041 0.000 0.812 138 L CB 1.227 43.129 42.059 -0.261 0.000 1.125 138 L HN 0.584 nan 8.230 nan 0.000 0.452 139 G N 0.985 110.047 108.800 0.437 0.000 2.620 139 G HA2 0.445 4.405 3.960 -0.000 0.000 0.301 139 G HA3 0.445 4.405 3.960 -0.000 0.000 0.301 139 G C -0.114 174.980 174.900 0.325 0.000 1.347 139 G CA -0.543 44.805 45.100 0.414 0.000 0.971 139 G HN 0.515 nan 8.290 nan 0.000 0.488 140 R N -0.469 120.062 120.500 0.052 0.000 2.276 140 R HA 0.161 4.501 4.340 -0.000 0.000 0.203 140 R C 1.435 177.781 176.300 0.076 0.000 1.017 140 R CA 1.208 57.162 56.100 -0.243 0.000 1.010 140 R CB -0.027 30.047 30.300 -0.377 0.000 0.900 140 R HN 0.711 nan 8.270 nan 0.000 0.469 141 T N -4.071 110.609 114.554 0.211 0.000 2.916 141 T HA 0.330 4.680 4.350 -0.000 0.000 0.292 141 T C 0.498 175.274 174.700 0.127 0.000 1.064 141 T CA -0.975 61.245 62.100 0.200 0.000 1.011 141 T CB 1.911 70.813 68.868 0.057 0.000 1.152 141 T HN -0.099 nan 8.240 nan 0.000 0.510 142 K N 0.069 120.335 120.400 -0.223 0.000 2.362 142 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 142 K C 0.345 176.893 176.600 -0.086 0.000 1.046 142 K CA 1.028 57.123 56.287 -0.321 0.000 0.952 142 K CB 0.074 32.295 32.500 -0.464 0.000 0.753 142 K HN 0.626 nan 8.250 nan 0.000 0.466 143 E N 0.124 120.303 120.200 -0.035 0.000 2.288 143 E HA 0.507 4.857 4.350 -0.000 0.000 0.268 143 E C -1.136 175.480 176.600 0.026 0.000 0.885 143 E CA -0.552 55.844 56.400 -0.006 0.000 0.767 143 E CB 2.269 31.951 29.700 -0.029 0.000 1.220 143 E HN -0.079 nan 8.360 nan 0.000 0.427 144 L N 1.112 122.350 121.223 0.026 0.000 2.415 144 L HA 0.666 5.006 4.340 -0.000 0.000 0.256 144 L C -0.126 176.746 176.870 0.003 0.000 1.010 144 L CA -1.145 53.717 54.840 0.036 0.000 0.826 144 L CB 1.834 43.937 42.059 0.073 0.000 1.405 144 L HN 0.665 nan 8.230 nan 0.000 0.410 145 A N 0.847 123.671 122.820 0.006 0.000 2.482 145 A HA 0.181 4.501 4.320 -0.000 0.000 0.249 145 A C 1.164 178.733 177.584 -0.025 0.000 1.114 145 A CA 0.565 52.595 52.037 -0.010 0.000 0.797 145 A CB 0.079 19.076 19.000 -0.004 0.000 1.067 145 A HN 0.816 nan 8.150 nan 0.000 0.514 146 S N -0.156 115.526 115.700 -0.030 0.000 2.348 146 S HA -0.123 4.347 4.470 -0.000 0.000 0.219 146 S C 1.821 176.417 174.600 -0.007 0.000 1.033 146 S CA 1.316 59.494 58.200 -0.037 0.000 0.974 146 S CB -0.544 62.635 63.200 -0.035 0.000 0.868 146 S HN 0.872 nan 8.310 nan 0.000 0.459 147 E N 1.703 121.901 120.200 -0.003 0.000 2.169 147 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 147 E C 1.887 178.495 176.600 0.012 0.000 1.016 147 E CA 1.317 57.720 56.400 0.006 0.000 0.817 147 E CB -0.728 28.970 29.700 -0.005 0.000 0.736 147 E HN 0.417 nan 8.360 nan 0.000 0.462 148 L N 0.765 121.984 121.223 -0.007 0.000 2.023 148 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 148 L C 2.641 179.584 176.870 0.121 0.000 1.073 148 L CA 1.595 56.427 54.840 -0.013 0.000 0.745 148 L CB -0.322 41.700 42.059 -0.062 0.000 0.900 148 L HN 0.052 nan 8.230 nan 0.000 0.435 149 K N -0.185 120.299 120.400 0.141 0.000 2.211 149 K HA -0.239 4.081 4.320 -0.000 0.000 0.204 149 K C 1.934 178.748 176.600 0.357 0.000 1.047 149 K CA 1.433 57.911 56.287 0.318 0.000 0.935 149 K CB -0.069 32.422 32.500 -0.015 0.000 0.728 149 K HN 0.220 nan 8.250 nan 0.000 0.452 150 E N 1.757 122.066 120.200 0.182 0.000 2.046 150 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 150 E C 1.678 178.384 176.600 0.177 0.000 0.982 150 E CA 1.741 58.233 56.400 0.153 0.000 0.800 150 E CB -0.361 29.386 29.700 0.079 0.000 0.756 150 E HN 0.214 nan 8.360 nan 0.000 0.449 151 N N -0.423 118.374 118.700 0.161 0.000 2.120 151 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 151 N C 1.731 177.399 175.510 0.263 0.000 1.024 151 N CA 1.602 54.745 53.050 0.154 0.000 0.852 151 N CB -0.620 37.913 38.487 0.075 0.000 1.003 151 N HN 0.340 nan 8.380 nan 0.000 0.424 152 F N 0.590 120.640 119.950 0.167 0.000 2.095 152 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 152 F C 1.953 177.909 175.800 0.261 0.000 1.104 152 F CA 1.366 59.506 58.000 0.233 0.000 1.232 152 F CB -0.143 39.000 39.000 0.239 0.000 0.987 152 F HN 0.073 nan 8.300 nan 0.000 0.475 153 I N 1.038 121.709 120.570 0.169 0.000 2.113 153 I HA -0.338 3.832 4.170 -0.000 0.000 0.238 153 I C 2.669 178.798 176.117 0.020 0.000 1.070 153 I CA 1.861 63.177 61.300 0.027 0.000 1.332 153 I CB -0.663 37.437 38.000 0.166 0.000 1.044 153 I HN 0.170 nan 8.210 nan 0.000 0.402 154 R N 0.844 121.401 120.500 0.095 0.000 2.103 154 R HA -0.250 4.090 4.340 -0.000 0.000 0.242 154 R C 2.371 178.733 176.300 0.103 0.000 1.142 154 R CA 1.939 58.091 56.100 0.087 0.000 0.960 154 R CB -1.256 29.106 30.300 0.103 0.000 0.858 154 R HN 0.245 nan 8.270 nan 0.000 0.439 155 F N 2.278 122.217 119.950 -0.019 0.000 2.102 155 F HA -0.091 4.436 4.527 0.000 0.000 0.298 155 F C 2.126 177.894 175.800 -0.054 0.000 1.105 155 F CA 1.613 59.601 58.000 -0.021 0.000 1.239 155 F CB -0.390 38.620 39.000 0.017 0.000 0.991 155 F HN -0.004 nan 8.300 nan 0.000 0.474 156 S N 0.463 116.050 115.700 -0.188 0.000 2.359 156 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 156 S C 1.935 176.425 174.600 -0.183 0.000 1.035 156 S CA 1.577 59.600 58.200 -0.295 0.000 1.018 156 S CB -0.346 62.606 63.200 -0.412 0.000 0.876 156 S HN 0.394 nan 8.310 nan 0.000 0.448 157 K N 1.530 121.862 120.400 -0.114 0.000 2.097 157 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 157 K C 2.297 178.854 176.600 -0.072 0.000 1.049 157 K CA 1.449 57.700 56.287 -0.061 0.000 0.933 157 K CB -0.336 32.150 32.500 -0.023 0.000 0.717 157 K HN 0.482 nan 8.250 nan 0.000 0.442 158 S N 0.709 116.348 115.700 -0.102 0.000 2.595 158 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 158 S C 1.401 175.902 174.600 -0.166 0.000 0.974 158 S CA 0.676 58.813 58.200 -0.106 0.000 0.942 158 S CB -0.243 62.914 63.200 -0.073 0.000 0.766 158 S HN 0.226 nan 8.310 nan 0.000 0.536 159 L N 0.067 121.181 121.223 -0.182 0.000 2.906 159 L HA 0.442 4.782 4.340 -0.000 0.000 0.255 159 L C 1.637 178.500 176.870 -0.012 0.000 1.166 159 L CA 0.212 54.958 54.840 -0.156 0.000 0.977 159 L CB 0.184 42.129 42.059 -0.189 0.000 1.313 159 L HN 0.512 nan 8.230 nan 0.000 0.549 160 G N 0.495 109.291 108.800 -0.006 0.000 2.213 160 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 160 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 160 G C 0.257 175.193 174.900 0.061 0.000 0.991 160 G CA -0.395 44.727 45.100 0.037 0.000 0.629 160 G HN 0.163 nan 8.290 nan 0.000 0.517 161 L N 3.354 124.609 121.223 0.054 0.000 2.369 161 L HA 0.310 4.650 4.340 -0.000 0.000 0.279 161 L C -0.703 176.181 176.870 0.024 0.000 1.108 161 L CA -1.654 53.197 54.840 0.017 0.000 0.852 161 L CB 0.553 42.581 42.059 -0.050 0.000 1.169 161 L HN 0.118 nan 8.230 nan 0.000 0.452 162 P HA 0.024 nan 4.420 nan 0.000 0.312 162 P C 0.260 177.583 177.300 0.039 0.000 1.307 162 P CA -0.197 62.937 63.100 0.057 0.000 0.738 162 P CB 1.026 32.773 31.700 0.078 0.000 1.422 163 E N -0.183 120.030 120.200 0.021 0.000 2.086 163 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 163 E C 1.711 178.313 176.600 0.003 0.000 0.975 163 E CA 1.088 57.502 56.400 0.024 0.000 0.813 163 E CB -0.770 28.945 29.700 0.025 0.000 0.768 163 E HN 0.369 nan 8.360 nan 0.000 0.457 164 N N -0.416 118.249 118.700 -0.058 0.000 2.550 164 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 164 N C 0.420 175.793 175.510 -0.229 0.000 1.110 164 N CA 0.821 53.783 53.050 -0.146 0.000 0.912 164 N CB -0.165 38.196 38.487 -0.210 0.000 0.968 164 N HN 0.244 nan 8.380 nan 0.000 0.448 165 H N 0.033 119.088 119.070 -0.025 0.000 2.487 165 H HA 0.449 5.005 4.556 0.000 0.000 0.290 165 H C -0.225 175.064 175.328 -0.064 0.000 1.081 165 H CA -0.269 55.748 56.048 -0.051 0.000 1.116 165 H CB 0.609 30.325 29.762 -0.077 0.000 1.560 165 H HN 0.190 nan 8.280 nan 0.000 0.548 166 I N 1.014 121.614 120.570 0.049 0.000 2.533 166 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 166 I C -0.581 175.554 176.117 0.030 0.000 1.056 166 I CA -0.873 60.434 61.300 0.012 0.000 1.057 166 I CB 2.778 40.773 38.000 -0.008 0.000 1.240 166 I HN -0.285 nan 8.210 nan 0.000 0.423 167 V N 5.649 125.551 119.914 -0.019 0.000 2.789 167 V HA 0.446 4.566 4.120 -0.000 0.000 0.311 167 V C -1.011 174.999 176.094 -0.141 0.000 1.073 167 V CA -0.629 61.671 62.300 0.001 0.000 0.921 167 V CB 2.344 34.183 31.823 0.026 0.000 1.009 167 V HN 0.435 nan 8.190 nan 0.000 0.426 168 F N 3.704 123.718 119.950 0.107 0.000 2.363 168 F HA 0.495 5.022 4.527 -0.000 0.000 0.366 168 F C -1.979 173.852 175.800 0.051 0.000 1.083 168 F CA -1.914 56.134 58.000 0.080 0.000 1.176 168 F CB 1.290 40.336 39.000 0.077 0.000 1.432 168 F HN 0.345 nan 8.300 nan 0.000 0.482 169 P HA -0.072 nan 4.420 nan 0.000 0.268 169 P C -0.691 176.677 177.300 0.113 0.000 1.189 169 P CA -0.121 63.045 63.100 0.109 0.000 0.771 169 P CB 0.479 32.227 31.700 0.081 0.000 0.822 170 V N 0.041 120.003 119.914 0.079 0.000 2.439 170 V HA 0.478 4.598 4.120 -0.000 0.000 0.282 170 V C -2.520 173.596 176.094 0.038 0.000 1.039 170 V CA -2.661 59.673 62.300 0.057 0.000 0.913 170 V CB 0.853 32.704 31.823 0.047 0.000 0.983 170 V HN 0.351 nan 8.190 nan 0.000 0.460 171 P HA 0.353 nan 4.420 nan 0.000 0.267 171 P C -0.128 177.162 177.300 -0.018 0.000 1.205 171 P CA 0.180 63.259 63.100 -0.034 0.000 0.765 171 P CB 0.461 32.115 31.700 -0.077 0.000 0.828 172 I N -0.475 120.086 120.570 -0.014 0.000 3.522 172 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 172 I C -0.004 176.089 176.117 -0.040 0.000 1.147 172 I CA -0.722 60.584 61.300 0.010 0.000 1.032 172 I CB 1.863 39.914 38.000 0.086 0.000 1.337 172 I HN 0.008 nan 8.210 nan 0.000 0.496 173 D N -0.567 119.802 120.400 -0.052 0.000 2.498 173 D HA 0.116 4.756 4.640 -0.000 0.000 0.223 173 D C -0.241 175.978 176.300 -0.135 0.000 1.125 173 D CA 0.329 54.280 54.000 -0.081 0.000 0.835 173 D CB 0.702 41.463 40.800 -0.066 0.000 1.086 173 D HN 0.495 nan 8.370 nan 0.000 0.510 174 Q N -0.281 119.368 119.800 -0.251 0.000 2.267 174 Q HA 0.366 4.706 4.340 -0.000 0.000 0.255 174 Q C 0.827 176.592 176.000 -0.392 0.000 0.923 174 Q CA -0.206 55.316 55.803 -0.468 0.000 0.925 174 Q CB 1.608 29.680 28.738 -1.110 0.000 1.195 174 Q HN 0.098 nan 8.270 nan 0.000 0.417 175 c N 0.284 118.728 118.600 -0.259 0.000 5.885 175 c HA -0.324 4.246 4.570 -0.000 0.000 0.328 175 c C 1.810 175.881 174.090 -0.032 0.000 2.433 175 c CA 0.858 57.100 56.329 -0.145 0.000 2.197 175 c CB -2.204 40.185 42.510 -0.202 0.000 3.236 175 c HN 1.023 nan 8.230 nan 0.000 0.260 176 I N 0.546 121.118 120.570 0.003 0.000 2.928 176 I HA 0.152 4.322 4.170 -0.000 0.000 0.266 176 I C 0.859 177.104 176.117 0.213 0.000 1.234 176 I CA 1.495 62.872 61.300 0.128 0.000 1.483 176 I CB -0.375 37.749 38.000 0.207 0.000 1.097 176 I HN 0.473 nan 8.210 nan 0.000 0.455 177 D N 0.000 120.458 120.400 0.097 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.056 54.000 0.094 0.000 0.868 177 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683