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 3kl1_1_B DATA FIRST_RESID 10 DATA SEQUENCE LTDEEQKTLE PVIKTYHQFE PDPTTCTSLI TQRIHAPASV VWPLIRRFDN DATA SEQUENCE PERYKHFVKR CRLISGDGDV GSVREVTVIS GLPASTSTER LEFVDDDHRV DATA SEQUENCE LSFRVVGGEH RLKNYKSVTS VNEFLNXDSG XVYTVVLESY TVDIPEGNTE DATA SEQUENCE EDTKMFVDTV VKLNLQKLGV AATSAPM 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.858 176.870 -0.020 0.000 1.165 10 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 10 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 11 T N -3.378 111.158 114.554 -0.031 0.000 2.813 11 T HA 0.070 4.420 4.350 -0.000 0.000 0.297 11 T C 0.748 175.459 174.700 0.017 0.000 1.036 11 T CA 0.171 62.267 62.100 -0.008 0.000 1.044 11 T CB 1.393 70.257 68.868 -0.007 0.000 0.993 11 T HN 0.789 nan 8.240 nan 0.000 0.535 12 D N -0.195 120.220 120.400 0.026 0.000 2.149 12 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 12 D C 1.895 178.230 176.300 0.058 0.000 0.990 12 D CA 1.212 55.235 54.000 0.037 0.000 0.839 12 D CB -0.082 40.737 40.800 0.032 0.000 0.948 12 D HN 0.585 nan 8.370 nan 0.000 0.460 13 E N 0.179 120.420 120.200 0.069 0.000 2.072 13 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 13 E C 2.084 178.786 176.600 0.169 0.000 0.985 13 E CA 0.857 57.321 56.400 0.107 0.000 0.801 13 E CB -0.087 29.682 29.700 0.115 0.000 0.750 13 E HN 0.599 nan 8.360 nan 0.000 0.452 14 E N 0.481 120.764 120.200 0.138 0.000 2.072 14 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 14 E C 2.164 178.880 176.600 0.193 0.000 0.982 14 E CA 0.651 57.160 56.400 0.181 0.000 0.803 14 E CB -0.099 29.521 29.700 -0.133 0.000 0.755 14 E HN 0.215 nan 8.360 nan 0.000 0.453 15 Q N 1.493 121.356 119.800 0.106 0.000 2.084 15 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 15 Q C 2.160 178.220 176.000 0.101 0.000 0.978 15 Q CA 1.548 57.405 55.803 0.091 0.000 0.844 15 Q CB 0.068 28.841 28.738 0.058 0.000 0.898 15 Q HN 0.036 nan 8.270 nan 0.000 0.426 16 K N -0.845 119.614 120.400 0.099 0.000 2.057 16 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 16 K C 1.856 178.509 176.600 0.089 0.000 1.050 16 K CA 1.705 58.041 56.287 0.082 0.000 0.935 16 K CB -0.009 32.533 32.500 0.070 0.000 0.715 16 K HN 0.182 nan 8.250 nan 0.000 0.439 17 T N 1.452 116.083 114.554 0.129 0.000 2.821 17 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 17 T C 1.332 176.083 174.700 0.085 0.000 1.046 17 T CA 0.775 62.931 62.100 0.093 0.000 1.139 17 T CB 0.037 68.972 68.868 0.111 0.000 0.871 17 T HN 0.074 nan 8.240 nan 0.000 0.454 18 L N 1.240 122.555 121.223 0.154 0.000 2.558 18 L HA 0.226 4.566 4.340 -0.000 0.000 0.225 18 L C 2.316 179.254 176.870 0.113 0.000 1.128 18 L CA 0.628 55.557 54.840 0.147 0.000 0.868 18 L CB -0.913 41.266 42.059 0.200 0.000 1.006 18 L HN 0.207 nan 8.230 nan 0.000 0.454 19 E N 0.916 121.169 120.200 0.087 0.000 2.097 19 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 19 E C -0.603 176.025 176.600 0.047 0.000 1.000 19 E CA 1.581 58.020 56.400 0.066 0.000 0.804 19 E CB -0.621 29.110 29.700 0.052 0.000 0.740 19 E HN 0.273 nan 8.360 nan 0.000 0.454 20 P HA -0.131 nan 4.420 nan 0.000 0.215 20 P C 1.924 179.228 177.300 0.008 0.000 1.157 20 P CA 2.163 65.266 63.100 0.005 0.000 0.863 20 P CB -0.340 31.365 31.700 0.008 0.000 0.787 21 V N -2.226 117.741 119.914 0.087 0.000 2.343 21 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 21 V C 2.112 178.338 176.094 0.219 0.000 1.051 21 V CA 1.724 64.142 62.300 0.196 0.000 1.036 21 V CB -1.709 30.270 31.823 0.262 0.000 0.654 21 V HN -0.016 nan 8.190 nan 0.000 0.451 22 I N -0.091 120.601 120.570 0.204 0.000 2.127 22 I HA -0.173 3.997 4.170 -0.000 0.000 0.241 22 I C 2.838 178.998 176.117 0.071 0.000 1.075 22 I CA 1.894 63.330 61.300 0.226 0.000 1.334 22 I CB -0.535 37.550 38.000 0.140 0.000 1.040 22 I HN 0.249 nan 8.210 nan 0.000 0.405 23 K N 0.150 120.541 120.400 -0.014 0.000 2.280 23 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 23 K C 1.990 178.456 176.600 -0.223 0.000 1.047 23 K CA 1.846 58.063 56.287 -0.117 0.000 0.942 23 K CB -0.611 31.840 32.500 -0.083 0.000 0.739 23 K HN 0.479 nan 8.250 nan 0.000 0.457 24 T N -2.837 111.538 114.554 -0.298 0.000 3.022 24 T HA 0.063 4.413 4.350 -0.000 0.000 0.250 24 T C 1.219 175.480 174.700 -0.732 0.000 1.060 24 T CA 0.087 61.857 62.100 -0.550 0.000 1.013 24 T CB 0.076 68.495 68.868 -0.749 0.000 0.982 24 T HN 0.045 nan 8.240 nan 0.000 0.508 25 Y N -0.325 119.829 120.300 -0.243 0.000 2.585 25 Y HA 0.426 4.976 4.550 -0.000 0.000 0.272 25 Y C 1.437 177.039 175.900 -0.497 0.000 1.119 25 Y CA -0.534 57.322 58.100 -0.407 0.000 1.255 25 Y CB 0.467 38.637 38.460 -0.483 0.000 1.284 25 Y HN 0.344 nan 8.280 nan 0.000 0.499 26 H N 0.559 119.646 119.070 0.029 0.000 2.507 26 H HA 0.284 4.840 4.556 -0.000 0.000 0.281 26 H C -0.165 175.095 175.328 -0.113 0.000 1.160 26 H CA -0.102 55.935 56.048 -0.017 0.000 0.981 26 H CB 0.275 30.056 29.762 0.032 0.000 1.665 26 H HN 0.187 nan 8.280 nan 0.000 0.554 27 Q N 1.057 120.753 119.800 -0.173 0.000 2.306 27 Q HA 0.164 4.504 4.340 -0.000 0.000 0.241 27 Q C 0.219 176.011 176.000 -0.346 0.000 0.948 27 Q CA -0.449 55.086 55.803 -0.446 0.000 0.886 27 Q CB 1.040 29.448 28.738 -0.549 0.000 1.227 27 Q HN 0.268 nan 8.270 nan 0.000 0.457 28 F N -0.315 119.615 119.950 -0.033 0.000 2.370 28 F HA 0.553 5.080 4.527 0.000 0.000 0.319 28 F C 0.361 176.137 175.800 -0.040 0.000 1.129 28 F CA -1.203 56.773 58.000 -0.041 0.000 1.109 28 F CB 0.498 39.475 39.000 -0.038 0.000 1.262 28 F HN 0.320 nan 8.300 nan 0.000 0.534 29 E N 1.293 121.633 120.200 0.235 0.000 3.074 29 E HA 0.415 4.765 4.350 -0.000 0.000 0.287 29 E C -2.929 173.736 176.600 0.109 0.000 1.194 29 E CA -2.472 54.011 56.400 0.138 0.000 0.836 29 E CB 0.017 29.747 29.700 0.050 0.000 1.468 29 E HN 0.394 nan 8.360 nan 0.000 0.383 30 P HA 0.126 nan 4.420 nan 0.000 0.263 30 P C -0.912 176.403 177.300 0.025 0.000 1.168 30 P CA 0.537 63.654 63.100 0.027 0.000 0.759 30 P CB 0.439 32.130 31.700 -0.015 0.000 0.782 31 D N 2.615 123.025 120.400 0.016 0.000 2.804 31 D HA 0.082 4.722 4.640 -0.000 0.000 0.209 31 D C -2.111 174.200 176.300 0.019 0.000 1.314 31 D CA -1.450 52.562 54.000 0.020 0.000 0.894 31 D CB 1.673 42.490 40.800 0.028 0.000 1.615 31 D HN 0.081 nan 8.370 nan 0.000 0.571 32 P HA -0.098 nan 4.420 nan 0.000 0.225 32 P C 1.057 178.372 177.300 0.025 0.000 1.148 32 P CA 1.015 64.125 63.100 0.016 0.000 0.779 32 P CB 0.116 31.823 31.700 0.011 0.000 0.780 33 T N -3.776 110.796 114.554 0.029 0.000 3.081 33 T HA 0.057 4.407 4.350 -0.000 0.000 0.255 33 T C 0.949 175.679 174.700 0.050 0.000 1.113 33 T CA 0.459 62.581 62.100 0.036 0.000 1.082 33 T CB -0.814 68.073 68.868 0.033 0.000 0.939 33 T HN 0.245 nan 8.240 nan 0.000 0.506 34 T N -1.170 113.416 114.554 0.053 0.000 2.926 34 T HA 0.618 4.968 4.350 -0.000 0.000 0.289 34 T C -0.832 173.918 174.700 0.083 0.000 1.054 34 T CA -1.026 61.119 62.100 0.075 0.000 1.015 34 T CB 1.547 70.456 68.868 0.068 0.000 1.167 34 T HN 0.235 nan 8.240 nan 0.000 0.526 35 C N 2.994 122.371 119.300 0.128 0.000 2.369 35 C HA 0.871 5.331 4.460 -0.000 0.000 0.322 35 C C 0.073 175.141 174.990 0.130 0.000 1.258 35 C CA 0.045 59.154 59.018 0.151 0.000 1.487 35 C CB -0.247 27.633 27.740 0.234 0.000 2.165 35 C HN 1.226 nan 8.230 nan 0.000 0.483 36 T N 2.459 116.999 114.554 -0.023 0.000 2.893 36 T HA 0.821 5.171 4.350 -0.000 0.000 0.291 36 T C -0.586 173.892 174.700 -0.369 0.000 1.028 36 T CA -0.517 61.437 62.100 -0.244 0.000 0.995 36 T CB 1.754 70.556 68.868 -0.110 0.000 1.051 36 T HN 0.887 nan 8.240 nan 0.000 0.470 37 S N 0.711 115.992 115.700 -0.698 0.000 2.587 37 S HA 0.669 5.139 4.470 -0.000 0.000 0.269 37 S C -2.276 172.129 174.600 -0.324 0.000 1.154 37 S CA -0.832 57.113 58.200 -0.426 0.000 0.824 37 S CB 1.572 64.589 63.200 -0.305 0.000 1.118 37 S HN 1.023 nan 8.310 nan 0.000 0.462 38 L N 3.984 125.134 121.223 -0.120 0.000 2.372 38 L HA 0.704 5.044 4.340 -0.000 0.000 0.274 38 L C -1.550 175.312 176.870 -0.013 0.000 0.988 38 L CA -0.417 54.380 54.840 -0.071 0.000 0.833 38 L CB 1.238 43.264 42.059 -0.056 0.000 1.236 38 L HN 0.585 nan 8.230 nan 0.000 0.410 39 I N 3.839 124.424 120.570 0.024 0.000 2.412 39 I HA 0.494 4.664 4.170 -0.000 0.000 0.296 39 I C 0.447 176.582 176.117 0.029 0.000 0.987 39 I CA -0.255 61.081 61.300 0.059 0.000 1.180 39 I CB 1.696 39.772 38.000 0.128 0.000 1.340 39 I HN 0.721 nan 8.210 nan 0.000 0.455 40 T N 2.944 117.514 114.554 0.027 0.000 2.932 40 T HA 0.730 5.080 4.350 -0.000 0.000 0.289 40 T C -0.623 174.093 174.700 0.027 0.000 1.039 40 T CA -0.729 61.382 62.100 0.018 0.000 1.024 40 T CB 2.624 71.496 68.868 0.006 0.000 1.090 40 T HN 0.453 nan 8.240 nan 0.000 0.496 41 Q N 0.779 120.593 119.800 0.024 0.000 2.331 41 Q HA 0.365 4.705 4.340 -0.000 0.000 0.249 41 Q C -1.295 174.702 176.000 -0.004 0.000 0.913 41 Q CA -0.398 55.414 55.803 0.015 0.000 0.874 41 Q CB 1.758 30.518 28.738 0.038 0.000 1.384 41 Q HN 0.840 nan 8.270 nan 0.000 0.427 42 R N 4.226 124.696 120.500 -0.050 0.000 2.308 42 R HA 0.649 4.989 4.340 -0.000 0.000 0.305 42 R C -0.834 175.373 176.300 -0.155 0.000 1.053 42 R CA -0.178 55.859 56.100 -0.105 0.000 0.957 42 R CB 0.575 30.747 30.300 -0.214 0.000 1.022 42 R HN 0.743 nan 8.270 nan 0.000 0.461 43 I N 3.886 124.381 120.570 -0.124 0.000 2.466 43 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 43 I C -0.296 175.757 176.117 -0.106 0.000 1.026 43 I CA -0.904 60.336 61.300 -0.100 0.000 1.078 43 I CB 1.987 39.986 38.000 -0.001 0.000 1.249 43 I HN 0.579 nan 8.210 nan 0.000 0.429 44 H N 5.926 125.045 119.070 0.082 0.000 2.855 44 H HA 0.626 5.182 4.556 -0.000 0.000 0.238 44 H C -0.335 175.048 175.328 0.091 0.000 1.847 44 H CA -0.092 56.016 56.048 0.100 0.000 1.368 44 H CB 0.234 30.018 29.762 0.037 0.000 1.758 44 H HN 0.668 nan 8.280 nan 0.000 0.546 45 A N 2.711 125.639 122.820 0.180 0.000 2.604 45 A HA 0.534 4.854 4.320 -0.000 0.000 0.295 45 A C -2.930 174.722 177.584 0.114 0.000 1.067 45 A CA -1.625 50.487 52.037 0.126 0.000 0.683 45 A CB 1.678 20.730 19.000 0.087 0.000 1.281 45 A HN 0.100 nan 8.150 nan 0.000 0.407 46 P HA 0.321 nan 4.420 nan 0.000 0.272 46 P C 0.913 178.249 177.300 0.061 0.000 1.230 46 P CA 0.582 63.721 63.100 0.066 0.000 0.788 46 P CB 0.827 32.558 31.700 0.051 0.000 0.949 47 A N 1.555 124.399 122.820 0.039 0.000 2.015 47 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 47 A C 2.032 179.670 177.584 0.090 0.000 1.163 47 A CA 1.970 54.035 52.037 0.047 0.000 0.646 47 A CB -1.683 17.305 19.000 -0.020 0.000 0.806 47 A HN 0.601 nan 8.150 nan 0.000 0.448 48 S N -0.024 115.716 115.700 0.068 0.000 2.442 48 S HA -0.108 4.362 4.470 -0.000 0.000 0.236 48 S C 1.635 176.301 174.600 0.110 0.000 1.007 48 S CA 1.419 59.677 58.200 0.096 0.000 0.965 48 S CB -0.890 62.344 63.200 0.056 0.000 0.773 48 S HN 1.063 nan 8.310 nan 0.000 0.504 49 V N -1.594 118.372 119.914 0.087 0.000 2.949 49 V HA 0.225 4.345 4.120 -0.000 0.000 0.245 49 V C 2.105 178.238 176.094 0.064 0.000 1.086 49 V CA 0.523 62.862 62.300 0.065 0.000 1.097 49 V CB -0.706 31.146 31.823 0.049 0.000 0.762 49 V HN 0.324 nan 8.190 nan 0.000 0.470 50 V N 0.151 120.116 119.914 0.085 0.000 2.307 50 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 50 V C 2.324 178.486 176.094 0.114 0.000 1.045 50 V CA 2.665 65.006 62.300 0.068 0.000 1.024 50 V CB -0.974 30.894 31.823 0.075 0.000 0.651 50 V HN 0.822 nan 8.190 nan 0.000 0.449 51 W N 2.116 123.392 121.300 -0.039 0.000 2.301 51 W HA -0.221 4.439 4.660 -0.000 0.000 0.325 51 W C -0.408 176.095 176.519 -0.027 0.000 1.250 51 W CA 2.128 59.454 57.345 -0.032 0.000 1.261 51 W CB -1.541 27.906 29.460 -0.023 0.000 1.157 51 W HN 0.326 nan 8.180 nan 0.000 0.473 52 P HA -0.217 nan 4.420 nan 0.000 0.218 52 P C 1.753 178.924 177.300 -0.215 0.000 1.146 52 P CA 1.916 64.865 63.100 -0.252 0.000 0.813 52 P CB -0.435 31.217 31.700 -0.081 0.000 0.778 53 L N -1.065 120.072 121.223 -0.144 0.000 2.093 53 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 53 L C 2.323 179.100 176.870 -0.156 0.000 1.085 53 L CA 1.282 56.046 54.840 -0.127 0.000 0.755 53 L CB -0.671 41.312 42.059 -0.128 0.000 0.904 53 L HN 0.027 nan 8.230 nan 0.000 0.435 54 I N -3.576 116.857 120.570 -0.228 0.000 3.035 54 I HA -0.017 4.153 4.170 -0.000 0.000 0.271 54 I C 2.543 178.526 176.117 -0.223 0.000 1.190 54 I CA 0.439 61.646 61.300 -0.154 0.000 1.472 54 I CB -0.122 37.823 38.000 -0.091 0.000 1.116 54 I HN 0.003 nan 8.210 nan 0.000 0.443 55 R N 2.538 122.696 120.500 -0.571 0.000 2.189 55 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 55 R C 1.388 177.523 176.300 -0.274 0.000 1.092 55 R CA 0.723 56.410 56.100 -0.687 0.000 0.989 55 R CB -0.525 29.034 30.300 -1.235 0.000 0.876 55 R HN 0.394 nan 8.270 nan 0.000 0.457 56 R N 0.639 121.031 120.500 -0.179 0.000 2.441 56 R HA -0.007 4.333 4.340 -0.000 0.000 0.300 56 R C 0.263 176.571 176.300 0.014 0.000 1.284 56 R CA -0.089 55.969 56.100 -0.069 0.000 1.069 56 R CB -0.542 29.715 30.300 -0.072 0.000 1.087 56 R HN 0.141 nan 8.270 nan 0.000 0.519 57 F N 2.721 122.600 119.950 -0.119 0.000 2.171 57 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 57 F C 1.554 177.295 175.800 -0.097 0.000 1.090 57 F CA 2.035 59.972 58.000 -0.104 0.000 1.293 57 F CB 0.173 39.121 39.000 -0.087 0.000 1.013 57 F HN 0.655 nan 8.300 nan 0.000 0.486 58 D N -1.525 118.830 120.400 -0.076 0.000 2.319 58 D HA -0.038 4.602 4.640 -0.000 0.000 0.230 58 D C 0.016 176.224 176.300 -0.153 0.000 1.094 58 D CA 0.235 54.144 54.000 -0.152 0.000 0.856 58 D CB -1.035 39.735 40.800 -0.050 0.000 0.915 58 D HN 0.281 nan 8.370 nan 0.000 0.517 59 N N 0.462 119.072 118.700 -0.150 0.000 2.664 59 N HA 0.161 4.901 4.740 -0.000 0.000 0.287 59 N C -2.118 173.326 175.510 -0.110 0.000 1.869 59 N CA -1.320 51.662 53.050 -0.115 0.000 0.832 59 N CB 1.166 39.613 38.487 -0.067 0.000 1.293 59 N HN -0.156 nan 8.380 nan 0.000 0.498 60 P HA -0.053 nan 4.420 nan 0.000 0.231 60 P C 0.692 177.845 177.300 -0.245 0.000 1.168 60 P CA 0.749 63.716 63.100 -0.221 0.000 0.779 60 P CB 0.414 31.893 31.700 -0.368 0.000 0.844 61 E N 1.285 121.377 120.200 -0.181 0.000 2.204 61 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 61 E C 1.981 178.505 176.600 -0.127 0.000 0.989 61 E CA 0.695 56.996 56.400 -0.163 0.000 0.824 61 E CB -1.042 28.586 29.700 -0.120 0.000 0.756 61 E HN 0.286 nan 8.360 nan 0.000 0.477 62 R N 0.140 120.599 120.500 -0.069 0.000 2.328 62 R HA -0.150 4.190 4.340 -0.000 0.000 0.207 62 R C 1.041 177.357 176.300 0.027 0.000 1.056 62 R CA 1.159 57.243 56.100 -0.026 0.000 1.016 62 R CB -0.082 30.215 30.300 -0.005 0.000 0.872 62 R HN 0.384 nan 8.270 nan 0.000 0.471 63 Y N -1.690 118.526 120.300 -0.139 0.000 2.515 63 Y HA 0.427 4.977 4.550 -0.000 0.000 0.267 63 Y C -0.970 174.806 175.900 -0.206 0.000 1.058 63 Y CA -0.813 57.198 58.100 -0.149 0.000 1.231 63 Y CB 0.534 38.941 38.460 -0.088 0.000 1.350 63 Y HN -0.252 nan 8.280 nan 0.000 0.554 64 K N 1.881 121.982 120.400 -0.499 0.000 2.221 64 K HA 0.309 4.629 4.320 -0.000 0.000 0.258 64 K C -0.924 175.450 176.600 -0.378 0.000 0.944 64 K CA -0.888 55.084 56.287 -0.524 0.000 0.823 64 K CB 1.238 33.416 32.500 -0.536 0.000 1.113 64 K HN 0.137 nan 8.250 nan 0.000 0.431 65 H N 1.467 120.412 119.070 -0.208 0.000 2.547 65 H HA 0.133 4.689 4.556 0.000 0.000 0.362 65 H C 0.391 175.595 175.328 -0.206 0.000 1.181 65 H CA 0.090 55.937 56.048 -0.336 0.000 1.376 65 H CB 0.455 29.897 29.762 -0.534 0.000 1.488 65 H HN 0.606 nan 8.280 nan 0.000 0.583 66 F N -1.801 118.188 119.950 0.065 0.000 2.871 66 F HA -0.234 4.293 4.527 0.000 0.000 0.326 66 F C 0.259 176.034 175.800 -0.043 0.000 0.675 66 F CA 0.157 58.156 58.000 -0.002 0.000 1.188 66 F CB -2.069 36.923 39.000 -0.013 0.000 1.567 66 F HN 0.142 nan 8.300 nan 0.000 0.325 67 V N 1.253 121.191 119.914 0.040 0.000 2.368 67 V HA 0.108 4.228 4.120 -0.000 0.000 0.266 67 V C 1.366 177.447 176.094 -0.022 0.000 1.045 67 V CA -0.071 62.218 62.300 -0.019 0.000 0.899 67 V CB 1.532 33.298 31.823 -0.095 0.000 1.006 67 V HN 0.282 nan 8.190 nan 0.000 0.470 68 K N 4.390 124.786 120.400 -0.007 0.000 2.116 68 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 68 K C 0.748 177.332 176.600 -0.028 0.000 1.052 68 K CA 0.884 57.165 56.287 -0.009 0.000 0.952 68 K CB 0.329 32.830 32.500 0.002 0.000 0.729 68 K HN 0.803 nan 8.250 nan 0.000 0.446 69 R N -1.786 118.690 120.500 -0.040 0.000 2.741 69 R HA 0.414 4.754 4.340 -0.000 0.000 0.276 69 R C -1.898 174.360 176.300 -0.071 0.000 1.028 69 R CA -0.952 55.118 56.100 -0.050 0.000 0.865 69 R CB 1.044 31.323 30.300 -0.035 0.000 1.268 69 R HN 0.043 nan 8.270 nan 0.000 0.475 70 C N 1.435 120.687 119.300 -0.081 0.000 3.199 70 C HA 0.933 5.393 4.460 -0.000 0.000 0.392 70 C C -1.978 172.955 174.990 -0.096 0.000 1.050 70 C CA -0.297 58.657 59.018 -0.108 0.000 1.222 70 C CB 1.299 28.940 27.740 -0.166 0.000 1.595 70 C HN 1.187 nan 8.230 nan 0.000 0.560 71 R N 3.931 124.378 120.500 -0.088 0.000 2.734 71 R HA 0.825 5.165 4.340 -0.000 0.000 0.271 71 R C -1.966 174.303 176.300 -0.052 0.000 1.021 71 R CA -0.858 55.204 56.100 -0.063 0.000 0.893 71 R CB 0.151 30.428 30.300 -0.038 0.000 1.244 71 R HN 0.470 nan 8.270 nan 0.000 0.464 72 L N 2.122 123.331 121.223 -0.023 0.000 2.349 72 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 72 L C 0.901 177.783 176.870 0.020 0.000 1.115 72 L CA -0.145 54.705 54.840 0.016 0.000 0.820 72 L CB 1.082 43.169 42.059 0.046 0.000 1.135 72 L HN 0.898 nan 8.230 nan 0.000 0.445 73 I N -1.428 119.162 120.570 0.034 0.000 4.139 73 I HA 0.379 4.548 4.170 -0.000 0.000 0.335 73 I C 0.432 176.571 176.117 0.038 0.000 1.327 73 I CA 0.040 61.357 61.300 0.029 0.000 1.112 73 I CB 0.610 38.626 38.000 0.028 0.000 1.058 73 I HN 0.475 nan 8.210 nan 0.000 0.396 74 S N 0.361 116.093 115.700 0.053 0.000 2.535 74 S HA 0.678 5.148 4.470 -0.000 0.000 0.272 74 S C -0.247 174.386 174.600 0.055 0.000 1.149 74 S CA 0.293 58.523 58.200 0.049 0.000 0.888 74 S CB 1.262 64.492 63.200 0.050 0.000 1.110 74 S HN 1.055 nan 8.310 nan 0.000 0.463 75 G N 3.326 112.148 108.800 0.037 0.000 2.698 75 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.225 75 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.225 75 G C -0.589 174.329 174.900 0.030 0.000 1.345 75 G CA 0.297 45.414 45.100 0.029 0.000 0.871 75 G HN 0.666 nan 8.290 nan 0.000 0.540 76 D N 0.255 120.668 120.400 0.021 0.000 2.520 76 D HA 0.401 5.041 4.640 -0.000 0.000 0.223 76 D C 1.595 177.910 176.300 0.024 0.000 1.186 76 D CA 1.440 55.452 54.000 0.020 0.000 0.821 76 D CB 0.925 41.729 40.800 0.008 0.000 1.072 76 D HN 1.812 nan 8.370 nan 0.000 0.518 77 G N 0.744 109.560 108.800 0.027 0.000 2.672 77 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.197 77 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.197 77 G C -0.026 174.842 174.900 -0.053 0.000 0.995 77 G CA -0.369 44.747 45.100 0.027 0.000 0.754 77 G HN 0.160 nan 8.290 nan 0.000 0.505 78 D N 0.428 120.786 120.400 -0.070 0.000 2.437 78 D HA 0.528 5.168 4.640 -0.000 0.000 0.259 78 D C 1.131 177.343 176.300 -0.146 0.000 1.118 78 D CA -0.303 53.635 54.000 -0.103 0.000 1.017 78 D CB 1.881 42.643 40.800 -0.064 0.000 1.120 78 D HN 0.061 nan 8.370 nan 0.000 0.541 79 V N 0.874 120.702 119.914 -0.143 0.000 2.790 79 V HA 0.227 4.347 4.120 -0.000 0.000 0.304 79 V C 1.673 177.714 176.094 -0.088 0.000 1.142 79 V CA 1.708 63.929 62.300 -0.131 0.000 1.282 79 V CB 0.384 32.160 31.823 -0.078 0.000 0.877 79 V HN 0.970 nan 8.190 nan 0.000 0.504 80 G N 3.460 112.210 108.800 -0.082 0.000 2.232 80 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 80 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 80 G C 0.375 175.262 174.900 -0.021 0.000 0.996 80 G CA 0.082 45.164 45.100 -0.030 0.000 0.626 80 G HN 0.818 nan 8.290 nan 0.000 0.509 81 S N -0.001 115.656 115.700 -0.071 0.000 2.560 81 S HA 0.483 4.953 4.470 -0.000 0.000 0.284 81 S C 0.327 175.004 174.600 0.128 0.000 1.327 81 S CA 0.202 58.406 58.200 0.007 0.000 1.055 81 S CB 1.957 65.149 63.200 -0.013 0.000 0.868 81 S HN 0.836 nan 8.310 nan 0.000 0.506 82 V N 4.383 124.414 119.914 0.196 0.000 2.540 82 V HA 0.553 4.673 4.120 -0.000 0.000 0.302 82 V C 0.066 176.284 176.094 0.207 0.000 1.035 82 V CA -0.913 61.531 62.300 0.240 0.000 0.873 82 V CB 1.643 33.549 31.823 0.137 0.000 0.992 82 V HN 0.920 nan 8.190 nan 0.000 0.428 83 R N 2.535 123.132 120.500 0.163 0.000 2.711 83 R HA 0.770 5.110 4.340 -0.000 0.000 0.284 83 R C -0.849 175.424 176.300 -0.045 0.000 0.968 83 R CA -0.815 55.263 56.100 -0.037 0.000 0.924 83 R CB 2.485 32.581 30.300 -0.340 0.000 1.162 83 R HN 0.653 nan 8.270 nan 0.000 0.465 84 E N 2.235 122.403 120.200 -0.053 0.000 2.113 84 E HA 0.272 4.622 4.350 -0.000 0.000 0.273 84 E C -1.204 175.358 176.600 -0.064 0.000 0.924 84 E CA -0.893 55.487 56.400 -0.032 0.000 0.764 84 E CB 1.916 31.610 29.700 -0.010 0.000 1.104 84 E HN 0.417 nan 8.360 nan 0.000 0.406 85 V N 3.766 123.644 119.914 -0.061 0.000 2.370 85 V HA 0.262 4.382 4.120 -0.000 0.000 0.283 85 V C 0.090 176.163 176.094 -0.035 0.000 1.023 85 V CA -0.727 61.527 62.300 -0.077 0.000 0.857 85 V CB 1.661 33.417 31.823 -0.111 0.000 0.985 85 V HN 0.670 nan 8.190 nan 0.000 0.443 86 T N 5.072 119.605 114.554 -0.034 0.000 2.738 86 T HA 0.471 4.821 4.350 -0.000 0.000 0.298 86 T C -0.081 174.609 174.700 -0.016 0.000 0.962 86 T CA -0.122 61.970 62.100 -0.013 0.000 0.972 86 T CB 0.933 69.795 68.868 -0.010 0.000 0.928 86 T HN 0.390 nan 8.240 nan 0.000 0.474 87 V N 5.708 125.611 119.914 -0.017 0.000 2.547 87 V HA 0.588 4.708 4.120 -0.000 0.000 0.299 87 V C 0.315 176.403 176.094 -0.009 0.000 1.040 87 V CA -1.020 61.272 62.300 -0.014 0.000 0.913 87 V CB 1.412 33.201 31.823 -0.056 0.000 0.992 87 V HN 0.806 nan 8.190 nan 0.000 0.449 88 I N 1.403 121.998 120.570 0.042 0.000 2.707 88 I HA 0.963 5.133 4.170 -0.000 0.000 0.309 88 I C 0.039 176.151 176.117 -0.008 0.000 1.001 88 I CA -0.105 61.218 61.300 0.038 0.000 1.129 88 I CB 1.999 40.054 38.000 0.090 0.000 1.308 88 I HN 0.643 nan 8.210 nan 0.000 0.466 89 S N 1.646 117.322 115.700 -0.039 0.000 2.694 89 S HA 0.490 4.960 4.470 -0.000 0.000 0.273 89 S C 0.606 175.169 174.600 -0.061 0.000 1.180 89 S CA -0.119 58.018 58.200 -0.105 0.000 0.864 89 S CB 0.611 63.710 63.200 -0.168 0.000 1.198 89 S HN 1.074 nan 8.310 nan 0.000 0.499 90 G N 0.098 108.850 108.800 -0.081 0.000 2.708 90 G HA2 0.204 4.164 3.960 -0.000 0.000 0.210 90 G HA3 0.204 4.164 3.960 -0.000 0.000 0.210 90 G C 0.099 174.971 174.900 -0.046 0.000 1.141 90 G CA 0.643 45.712 45.100 -0.052 0.000 0.788 90 G HN 0.451 nan 8.290 nan 0.000 0.531 91 L N -0.091 121.098 121.223 -0.057 0.000 2.334 91 L HA 0.574 4.914 4.340 -0.000 0.000 0.270 91 L C -2.116 174.739 176.870 -0.026 0.000 1.018 91 L CA -2.186 52.629 54.840 -0.041 0.000 0.811 91 L CB 1.995 44.022 42.059 -0.054 0.000 1.271 91 L HN -0.197 nan 8.230 nan 0.000 0.443 92 P HA 0.112 nan 4.420 nan 0.000 0.267 92 P C -1.220 176.082 177.300 0.004 0.000 1.201 92 P CA -0.208 62.893 63.100 0.002 0.000 0.775 92 P CB 0.348 32.054 31.700 0.011 0.000 0.854 93 A N 2.199 125.024 122.820 0.008 0.000 2.548 93 A HA 0.379 4.699 4.320 -0.000 0.000 0.247 93 A C 0.434 178.036 177.584 0.030 0.000 1.067 93 A CA 0.480 52.523 52.037 0.009 0.000 0.757 93 A CB -0.736 18.271 19.000 0.012 0.000 0.996 93 A HN 0.522 nan 8.150 nan 0.000 0.504 94 S N 1.503 117.219 115.700 0.028 0.000 2.526 94 S HA 0.787 5.257 4.470 -0.000 0.000 0.293 94 S C -0.267 174.387 174.600 0.090 0.000 1.092 94 S CA -0.086 58.183 58.200 0.116 0.000 0.980 94 S CB 1.611 64.948 63.200 0.228 0.000 1.048 94 S HN 1.298 nan 8.310 nan 0.000 0.483 95 T N -0.690 113.937 114.554 0.121 0.000 2.859 95 T HA 0.791 5.141 4.350 -0.000 0.000 0.281 95 T C -0.203 174.567 174.700 0.118 0.000 1.005 95 T CA -0.659 61.488 62.100 0.078 0.000 1.025 95 T CB 1.175 70.069 68.868 0.043 0.000 0.977 95 T HN 1.188 nan 8.240 nan 0.000 0.458 96 S N 0.988 116.740 115.700 0.088 0.000 2.547 96 S HA 0.663 5.133 4.470 -0.000 0.000 0.281 96 S C -0.244 174.398 174.600 0.070 0.000 1.118 96 S CA -0.871 57.394 58.200 0.108 0.000 0.947 96 S CB 1.364 64.648 63.200 0.139 0.000 1.053 96 S HN 1.123 nan 8.310 nan 0.000 0.482 97 T N 0.538 115.142 114.554 0.084 0.000 2.806 97 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 97 T C -0.496 174.288 174.700 0.140 0.000 0.966 97 T CA -0.628 61.523 62.100 0.084 0.000 1.060 97 T CB 0.750 69.666 68.868 0.081 0.000 0.927 97 T HN 0.749 nan 8.240 nan 0.000 0.485 98 E N 1.366 121.654 120.200 0.146 0.000 2.238 98 E HA 0.516 4.866 4.350 -0.000 0.000 0.267 98 E C -0.573 176.257 176.600 0.383 0.000 0.887 98 E CA -0.966 55.601 56.400 0.278 0.000 0.769 98 E CB 2.414 32.202 29.700 0.147 0.000 1.187 98 E HN 0.574 nan 8.360 nan 0.000 0.416 99 R N 2.462 123.232 120.500 0.449 0.000 2.599 99 R HA 0.341 4.681 4.340 -0.000 0.000 0.295 99 R C -1.328 175.119 176.300 0.246 0.000 0.963 99 R CA -0.949 55.350 56.100 0.333 0.000 0.883 99 R CB 0.918 31.336 30.300 0.197 0.000 1.171 99 R HN 0.353 nan 8.270 nan 0.000 0.450 100 L N 4.531 125.629 121.223 -0.208 0.000 2.385 100 L HA 0.167 4.507 4.340 -0.000 0.000 0.281 100 L C 0.539 177.344 176.870 -0.108 0.000 1.106 100 L CA 0.689 55.256 54.840 -0.454 0.000 0.856 100 L CB 0.911 42.336 42.059 -1.057 0.000 1.186 100 L HN 0.761 nan 8.230 nan 0.000 0.453 101 E N 4.734 124.966 120.200 0.052 0.000 2.216 101 E HA 0.081 4.431 4.350 -0.000 0.000 0.192 101 E C -0.459 176.249 176.600 0.180 0.000 0.973 101 E CA 0.616 57.078 56.400 0.104 0.000 0.851 101 E CB 0.447 30.221 29.700 0.124 0.000 0.804 101 E HN 0.501 nan 8.360 nan 0.000 0.477 102 F N 0.410 120.356 119.950 -0.007 0.000 2.654 102 F HA 0.324 4.851 4.527 0.000 0.000 0.314 102 F C -1.785 174.029 175.800 0.022 0.000 1.116 102 F CA -1.189 56.811 58.000 0.000 0.000 1.017 102 F CB 1.397 40.399 39.000 0.003 0.000 1.285 102 F HN -0.245 nan 8.300 nan 0.000 0.448 103 V N 2.459 121.890 119.914 -0.805 0.000 2.733 103 V HA 0.613 4.733 4.120 -0.000 0.000 0.306 103 V C -2.072 173.544 176.094 -0.796 0.000 1.084 103 V CA -0.430 61.535 62.300 -0.559 0.000 0.905 103 V CB 1.781 33.516 31.823 -0.147 0.000 1.010 103 V HN 0.867 nan 8.190 nan 0.000 0.424 104 D N 3.262 123.341 120.400 -0.535 0.000 2.446 104 D HA 0.315 4.955 4.640 -0.000 0.000 0.251 104 D C 0.289 176.499 176.300 -0.150 0.000 1.137 104 D CA -0.148 53.651 54.000 -0.334 0.000 0.890 104 D CB 1.779 42.434 40.800 -0.242 0.000 1.071 104 D HN 0.699 nan 8.370 nan 0.000 0.528 105 D N 1.834 122.220 120.400 -0.023 0.000 2.309 105 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 105 D C 0.724 176.930 176.300 -0.157 0.000 0.968 105 D CA 0.772 54.803 54.000 0.052 0.000 0.882 105 D CB 0.642 41.542 40.800 0.166 0.000 0.918 105 D HN 0.543 nan 8.370 nan 0.000 0.503 106 D N -0.320 120.019 120.400 -0.101 0.000 2.240 106 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 106 D C 1.257 177.399 176.300 -0.263 0.000 0.963 106 D CA 0.729 54.653 54.000 -0.128 0.000 0.863 106 D CB 0.008 40.803 40.800 -0.008 0.000 0.973 106 D HN 0.355 nan 8.370 nan 0.000 0.501 107 H N 0.030 118.927 119.070 -0.288 0.000 2.586 107 H HA 0.322 4.878 4.556 -0.000 0.000 0.273 107 H C -0.176 174.857 175.328 -0.493 0.000 0.997 107 H CA -0.128 55.744 56.048 -0.293 0.000 1.177 107 H CB 0.392 30.041 29.762 -0.188 0.000 1.471 107 H HN -0.121 nan 8.280 nan 0.000 0.538 108 R N 0.103 120.182 120.500 -0.702 0.000 3.209 108 R HA -0.101 4.239 4.340 -0.000 0.000 0.252 108 R C -1.302 174.503 176.300 -0.824 0.000 0.958 108 R CA 0.234 55.449 56.100 -1.475 0.000 0.651 108 R CB -2.149 27.396 30.300 -1.257 0.000 1.142 108 R HN 0.036 nan 8.270 nan 0.000 0.441 109 V N 1.522 121.167 119.914 -0.447 0.000 2.735 109 V HA 0.726 4.846 4.120 -0.000 0.000 0.310 109 V C -0.010 176.227 176.094 0.239 0.000 1.061 109 V CA -0.853 61.392 62.300 -0.091 0.000 0.913 109 V CB 2.273 33.882 31.823 -0.358 0.000 1.005 109 V HN 0.330 nan 8.190 nan 0.000 0.428 110 L N 3.871 125.312 121.223 0.363 0.000 2.445 110 L HA 0.890 5.230 4.340 -0.000 0.000 0.262 110 L C -0.520 176.570 176.870 0.367 0.000 0.974 110 L CA 0.018 55.085 54.840 0.379 0.000 0.822 110 L CB 2.423 44.715 42.059 0.389 0.000 1.339 110 L HN 0.842 nan 8.230 nan 0.000 0.409 111 S N 2.928 118.844 115.700 0.360 0.000 2.541 111 S HA 0.853 5.323 4.470 -0.000 0.000 0.280 111 S C -0.905 173.882 174.600 0.311 0.000 1.112 111 S CA -0.611 57.751 58.200 0.270 0.000 0.925 111 S CB 1.735 65.034 63.200 0.166 0.000 1.067 111 S HN 0.737 nan 8.310 nan 0.000 0.479 112 F N -0.117 119.944 119.950 0.186 0.000 2.645 112 F HA 0.897 5.424 4.527 -0.000 0.000 0.310 112 F C -0.924 174.985 175.800 0.182 0.000 1.102 112 F CA -1.226 56.897 58.000 0.205 0.000 0.952 112 F CB 1.470 40.693 39.000 0.371 0.000 1.326 112 F HN 0.928 nan 8.300 nan 0.000 0.456 113 R N 1.444 122.135 120.500 0.318 0.000 2.744 113 R HA 0.813 5.152 4.340 -0.000 0.000 0.279 113 R C -2.068 174.459 176.300 0.378 0.000 0.977 113 R CA -1.096 55.118 56.100 0.190 0.000 0.906 113 R CB 1.864 32.227 30.300 0.105 0.000 1.197 113 R HN 0.591 nan 8.270 nan 0.000 0.463 114 V N 2.439 122.565 119.914 0.353 0.000 2.614 114 V HA 0.181 4.301 4.120 -0.000 0.000 0.291 114 V C 0.008 176.231 176.094 0.215 0.000 1.049 114 V CA -0.592 61.902 62.300 0.324 0.000 1.038 114 V CB 1.412 33.423 31.823 0.312 0.000 0.980 114 V HN 0.537 nan 8.190 nan 0.000 0.481 115 V N 4.372 124.394 119.914 0.180 0.000 2.333 115 V HA 0.592 4.711 4.120 -0.000 0.000 0.274 115 V C 0.911 177.064 176.094 0.098 0.000 1.028 115 V CA -0.088 62.290 62.300 0.130 0.000 0.851 115 V CB 0.666 32.562 31.823 0.122 0.000 1.000 115 V HN 1.249 nan 8.190 nan 0.000 0.456 116 G N 3.960 112.809 108.800 0.083 0.000 3.132 116 G HA2 0.149 4.109 3.960 -0.000 0.000 0.324 116 G HA3 0.149 4.109 3.960 -0.000 0.000 0.324 116 G C 1.045 175.969 174.900 0.040 0.000 0.220 116 G CA 0.312 45.447 45.100 0.058 0.000 1.251 116 G HN 2.299 nan 8.290 nan 0.000 0.479 117 G N 1.437 110.251 108.800 0.023 0.000 2.305 117 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.287 117 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.287 117 G C 0.580 175.460 174.900 -0.035 0.000 1.036 117 G CA 1.251 46.343 45.100 -0.014 0.000 0.887 117 G HN 1.540 nan 8.290 nan 0.000 0.505 118 E N -0.748 119.459 120.200 0.012 0.000 2.481 118 E HA 0.384 4.734 4.350 -0.000 0.000 0.198 118 E C 0.895 177.559 176.600 0.107 0.000 1.027 118 E CA 0.098 56.528 56.400 0.051 0.000 0.900 118 E CB 0.505 30.278 29.700 0.122 0.000 0.993 118 E HN 0.717 nan 8.360 nan 0.000 0.482 119 H N -1.696 117.394 119.070 0.033 0.000 2.942 119 H HA -0.003 4.553 4.556 -0.000 0.000 0.219 119 H C 0.448 175.788 175.328 0.020 0.000 1.293 119 H CA -0.025 56.035 56.048 0.019 0.000 1.176 119 H CB 0.094 29.860 29.762 0.007 0.000 1.785 119 H HN 0.059 nan 8.280 nan 0.000 0.370 120 R N 0.817 121.458 120.500 0.234 0.000 2.134 120 R HA -0.096 4.244 4.340 -0.000 0.000 0.248 120 R C 0.309 176.659 176.300 0.084 0.000 1.143 120 R CA 1.966 58.134 56.100 0.114 0.000 0.957 120 R CB -0.300 30.046 30.300 0.076 0.000 0.867 120 R HN 0.308 nan 8.270 nan 0.000 0.441 121 L N 2.082 123.364 121.223 0.098 0.000 2.270 121 L HA 0.270 4.610 4.340 -0.000 0.000 0.286 121 L C -0.075 176.876 176.870 0.135 0.000 1.059 121 L CA -0.382 54.521 54.840 0.106 0.000 0.839 121 L CB 1.207 43.327 42.059 0.102 0.000 1.221 121 L HN 0.135 nan 8.230 nan 0.000 0.431 122 K N 2.998 123.471 120.400 0.123 0.000 2.098 122 K HA 0.223 4.543 4.320 -0.000 0.000 0.257 122 K C 0.278 176.964 176.600 0.143 0.000 0.999 122 K CA -0.488 55.874 56.287 0.124 0.000 0.924 122 K CB 0.605 33.156 32.500 0.086 0.000 1.028 122 K HN 0.502 nan 8.250 nan 0.000 0.466 123 N N 1.580 120.363 118.700 0.138 0.000 2.758 123 N HA -0.272 4.468 4.740 -0.000 0.000 0.248 123 N C -1.397 174.202 175.510 0.148 0.000 1.076 123 N CA 0.756 53.879 53.050 0.123 0.000 0.696 123 N CB -1.459 37.079 38.487 0.085 0.000 0.979 123 N HN 0.528 nan 8.380 nan 0.000 0.550 124 Y N 1.103 121.448 120.300 0.074 0.000 2.377 124 Y HA 0.301 4.851 4.550 -0.000 0.000 0.330 124 Y C 0.424 176.332 175.900 0.013 0.000 1.108 124 Y CA 0.387 58.524 58.100 0.061 0.000 1.308 124 Y CB 0.669 39.167 38.460 0.064 0.000 1.216 124 Y HN -0.019 nan 8.280 nan 0.000 0.518 125 K N 3.778 123.768 120.400 -0.684 0.000 2.501 125 K HA 0.467 4.787 4.320 -0.000 0.000 0.252 125 K C -1.468 174.666 176.600 -0.777 0.000 0.934 125 K CA -0.874 55.072 56.287 -0.568 0.000 0.797 125 K CB 2.133 34.482 32.500 -0.251 0.000 1.270 125 K HN 0.519 nan 8.250 nan 0.000 0.431 126 S N 1.448 116.705 115.700 -0.738 0.000 2.548 126 S HA 0.708 5.178 4.470 -0.000 0.000 0.286 126 S C -1.503 172.995 174.600 -0.171 0.000 1.098 126 S CA -0.611 57.318 58.200 -0.452 0.000 0.930 126 S CB 1.399 64.323 63.200 -0.460 0.000 1.070 126 S HN 0.251 nan 8.310 nan 0.000 0.480 127 V N 3.505 123.448 119.914 0.049 0.000 2.525 127 V HA 0.560 4.680 4.120 -0.000 0.000 0.299 127 V C -0.526 175.784 176.094 0.360 0.000 1.034 127 V CA -0.525 61.868 62.300 0.155 0.000 0.863 127 V CB 1.834 33.688 31.823 0.051 0.000 0.999 127 V HN 0.968 nan 8.190 nan 0.000 0.423 128 T N 3.234 118.007 114.554 0.365 0.000 2.841 128 T HA 0.685 5.035 4.350 -0.000 0.000 0.283 128 T C -0.303 174.611 174.700 0.357 0.000 1.000 128 T CA -0.601 61.740 62.100 0.402 0.000 0.977 128 T CB 1.724 70.813 68.868 0.368 0.000 0.979 128 T HN 0.839 nan 8.240 nan 0.000 0.446 129 S N 1.074 116.981 115.700 0.345 0.000 2.538 129 S HA 0.708 5.178 4.470 -0.000 0.000 0.288 129 S C -0.949 173.740 174.600 0.148 0.000 1.108 129 S CA -0.767 57.557 58.200 0.207 0.000 0.971 129 S CB 1.386 64.754 63.200 0.280 0.000 1.041 129 S HN 0.426 nan 8.310 nan 0.000 0.483 130 V N 3.924 123.864 119.914 0.043 0.000 2.328 130 V HA 0.475 4.595 4.120 -0.000 0.000 0.278 130 V C -0.696 175.377 176.094 -0.035 0.000 1.021 130 V CA -0.704 61.619 62.300 0.039 0.000 0.838 130 V CB 0.789 32.657 31.823 0.076 0.000 0.999 130 V HN 0.918 nan 8.190 nan 0.000 0.447 131 N N 4.112 122.832 118.700 0.033 0.000 2.407 131 N HA 0.361 5.101 4.740 -0.000 0.000 0.277 131 N C -0.576 174.930 175.510 -0.007 0.000 0.995 131 N CA -0.495 52.545 53.050 -0.016 0.000 0.903 131 N CB 2.815 41.340 38.487 0.064 0.000 1.218 131 N HN 0.714 nan 8.380 nan 0.000 0.487 132 E N 1.786 121.889 120.200 -0.162 0.000 2.277 132 E HA 0.448 4.798 4.350 -0.000 0.000 0.274 132 E C -1.129 175.244 176.600 -0.378 0.000 1.022 132 E CA -0.354 55.957 56.400 -0.148 0.000 0.853 132 E CB 0.837 30.458 29.700 -0.132 0.000 1.086 132 E HN 0.270 nan 8.360 nan 0.000 0.397 133 F N 2.089 121.759 119.950 -0.466 0.000 2.603 133 F HA 0.399 4.926 4.527 0.000 0.000 0.317 133 F C -0.535 175.017 175.800 -0.413 0.000 1.066 133 F CA -0.982 56.699 58.000 -0.533 0.000 0.941 133 F CB 1.415 39.837 39.000 -0.962 0.000 1.291 133 F HN 0.255 nan 8.300 nan 0.000 0.472 134 L N 3.041 124.266 121.223 0.003 0.000 2.322 134 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 134 L C -0.843 176.144 176.870 0.195 0.000 1.014 134 L CA -0.222 54.662 54.840 0.073 0.000 0.815 134 L CB 1.186 43.267 42.059 0.035 0.000 1.247 134 L HN 0.712 nan 8.230 nan 0.000 0.421 138 S N 0.299 115.991 115.700 -0.013 0.000 2.359 138 S HA 0.323 4.793 4.470 -0.000 0.000 0.224 138 S C 1.274 175.769 174.600 -0.175 0.000 1.035 138 S CA 1.254 59.366 58.200 -0.146 0.000 1.018 138 S CB -0.301 62.822 63.200 -0.128 0.000 0.876 138 S HN 0.983 nan 8.310 nan 0.000 0.448 142 Y N 1.635 122.033 120.300 0.163 0.000 2.655 142 Y HA 0.912 5.462 4.550 -0.000 0.000 0.336 142 Y C -0.722 175.260 175.900 0.135 0.000 1.154 142 Y CA -0.680 57.503 58.100 0.139 0.000 1.055 142 Y CB 1.801 40.345 38.460 0.140 0.000 1.295 142 Y HN 0.514 nan 8.280 nan 0.000 0.465 143 T N 1.625 116.299 114.554 0.200 0.000 2.912 143 T HA 0.647 4.997 4.350 -0.000 0.000 0.288 143 T C -1.416 173.389 174.700 0.176 0.000 1.030 143 T CA -0.740 61.444 62.100 0.140 0.000 1.020 143 T CB 1.808 70.735 68.868 0.098 0.000 1.056 143 T HN 0.582 nan 8.240 nan 0.000 0.480 144 V N 2.965 122.996 119.914 0.195 0.000 2.376 144 V HA 0.367 4.487 4.120 -0.000 0.000 0.287 144 V C -0.281 175.894 176.094 0.135 0.000 1.015 144 V CA -0.730 61.656 62.300 0.143 0.000 0.834 144 V CB 1.555 33.462 31.823 0.141 0.000 1.001 144 V HN 0.723 nan 8.190 nan 0.000 0.428 145 V N 6.872 126.839 119.914 0.089 0.000 2.465 145 V HA 0.465 4.585 4.120 -0.000 0.000 0.279 145 V C -0.063 176.071 176.094 0.067 0.000 1.045 145 V CA -0.372 61.981 62.300 0.089 0.000 0.938 145 V CB 1.530 33.397 31.823 0.074 0.000 0.986 145 V HN 0.613 nan 8.190 nan 0.000 0.467 146 L N 4.743 125.997 121.223 0.053 0.000 2.333 146 L HA 0.648 4.988 4.340 -0.000 0.000 0.280 146 L C -0.230 176.586 176.870 -0.090 0.000 1.004 146 L CA -0.257 54.532 54.840 -0.084 0.000 0.820 146 L CB 1.839 43.760 42.059 -0.229 0.000 1.247 146 L HN 0.676 nan 8.230 nan 0.000 0.416 147 E N 2.566 122.738 120.200 -0.047 0.000 2.244 147 E HA 0.428 4.778 4.350 -0.000 0.000 0.260 147 E C -1.173 175.471 176.600 0.073 0.000 0.884 147 E CA -0.415 56.043 56.400 0.096 0.000 0.777 147 E CB 1.639 31.468 29.700 0.215 0.000 1.197 147 E HN 0.623 nan 8.360 nan 0.000 0.416 148 S N 3.074 118.835 115.700 0.101 0.000 2.578 148 S HA 0.735 5.205 4.470 -0.000 0.000 0.301 148 S C -0.771 173.865 174.600 0.059 0.000 1.091 148 S CA -0.674 57.550 58.200 0.039 0.000 1.032 148 S CB 0.964 64.205 63.200 0.069 0.000 1.064 148 S HN 0.535 nan 8.310 nan 0.000 0.508 149 Y N -1.575 118.719 120.300 -0.010 0.000 2.655 149 Y HA 0.860 5.410 4.550 -0.000 0.000 0.336 149 Y C -0.712 175.122 175.900 -0.111 0.000 1.154 149 Y CA -0.945 57.058 58.100 -0.161 0.000 1.055 149 Y CB 1.301 39.667 38.460 -0.157 0.000 1.295 149 Y HN 0.813 nan 8.280 nan 0.000 0.465 150 T N 1.252 115.837 114.554 0.052 0.000 2.933 150 T HA 0.705 5.055 4.350 -0.000 0.000 0.305 150 T C -2.299 172.504 174.700 0.172 0.000 1.092 150 T CA -0.465 61.693 62.100 0.096 0.000 1.008 150 T CB 1.308 70.171 68.868 -0.009 0.000 1.102 150 T HN 1.373 nan 8.240 nan 0.000 0.469 151 V N 3.522 123.598 119.914 0.269 0.000 3.077 151 V HA 0.482 4.602 4.120 -0.000 0.000 0.299 151 V C -1.538 174.673 176.094 0.196 0.000 1.276 151 V CA -0.854 61.608 62.300 0.270 0.000 0.993 151 V CB 2.389 34.456 31.823 0.407 0.000 1.076 151 V HN 1.031 nan 8.190 nan 0.000 0.434 152 D N 4.334 124.825 120.400 0.152 0.000 2.372 152 D HA 0.378 5.018 4.640 -0.000 0.000 0.243 152 D C 0.118 176.485 176.300 0.111 0.000 1.121 152 D CA 0.433 54.500 54.000 0.112 0.000 0.898 152 D CB 1.149 42.002 40.800 0.088 0.000 1.202 152 D HN 0.510 nan 8.370 nan 0.000 0.428 153 I N 3.994 124.619 120.570 0.091 0.000 2.379 153 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 153 I C -1.750 174.401 176.117 0.056 0.000 1.063 153 I CA -1.596 59.752 61.300 0.078 0.000 1.351 153 I CB 0.652 38.693 38.000 0.068 0.000 1.410 153 I HN 0.070 nan 8.210 nan 0.000 0.505 154 P HA 0.130 nan 4.420 nan 0.000 0.274 154 P C -0.661 176.650 177.300 0.018 0.000 1.231 154 P CA -0.450 62.668 63.100 0.031 0.000 0.790 154 P CB 0.733 32.446 31.700 0.021 0.000 0.951 155 E N 0.518 120.727 120.200 0.015 0.000 2.465 155 E HA 0.323 4.673 4.350 -0.000 0.000 0.260 155 E C 1.444 178.045 176.600 0.000 0.000 0.980 155 E CA 1.699 58.104 56.400 0.009 0.000 0.927 155 E CB -0.516 29.189 29.700 0.008 0.000 0.934 155 E HN 0.776 nan 8.360 nan 0.000 0.459 156 G N 3.471 112.270 108.800 -0.001 0.000 2.313 156 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 156 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 156 G C 0.384 175.278 174.900 -0.009 0.000 1.023 156 G CA -0.106 44.989 45.100 -0.008 0.000 0.626 156 G HN 0.538 nan 8.290 nan 0.000 0.503 157 N N 1.205 119.902 118.700 -0.006 0.000 2.445 157 N HA 0.525 5.265 4.740 -0.000 0.000 0.264 157 N C 0.236 175.753 175.510 0.012 0.000 1.227 157 N CA 0.587 53.636 53.050 -0.003 0.000 0.963 157 N CB 0.839 39.327 38.487 0.001 0.000 1.188 157 N HN 0.481 nan 8.380 nan 0.000 0.491 158 T N -2.952 111.613 114.554 0.018 0.000 2.940 158 T HA 0.174 4.524 4.350 -0.000 0.000 0.288 158 T C 0.897 175.623 174.700 0.044 0.000 1.033 158 T CA -0.804 61.312 62.100 0.026 0.000 1.033 158 T CB 2.216 71.097 68.868 0.022 0.000 1.079 158 T HN 0.596 nan 8.240 nan 0.000 0.496 159 E N 0.581 120.809 120.200 0.047 0.000 2.077 159 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 159 E C 1.470 178.116 176.600 0.077 0.000 0.989 159 E CA 1.526 57.965 56.400 0.065 0.000 0.800 159 E CB -0.068 29.663 29.700 0.053 0.000 0.746 159 E HN 0.804 nan 8.360 nan 0.000 0.452 160 E N 1.188 121.424 120.200 0.060 0.000 2.033 160 E HA -0.219 4.130 4.350 -0.000 0.000 0.199 160 E C 1.902 178.549 176.600 0.078 0.000 1.011 160 E CA 1.787 58.224 56.400 0.062 0.000 0.815 160 E CB -0.217 29.509 29.700 0.044 0.000 0.755 160 E HN 0.324 nan 8.360 nan 0.000 0.451 161 D N -0.110 120.330 120.400 0.067 0.000 2.178 161 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 161 D C 1.910 178.280 176.300 0.116 0.000 0.974 161 D CA 1.366 55.410 54.000 0.074 0.000 0.841 161 D CB -0.457 40.365 40.800 0.036 0.000 0.953 161 D HN 0.165 nan 8.370 nan 0.000 0.478 162 T N 0.761 115.383 114.554 0.114 0.000 2.777 162 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 162 T C 1.878 176.710 174.700 0.221 0.000 1.040 162 T CA 1.101 63.298 62.100 0.162 0.000 1.141 162 T CB 0.068 69.017 68.868 0.136 0.000 0.868 162 T HN 0.151 nan 8.240 nan 0.000 0.444 163 K N 0.319 120.837 120.400 0.196 0.000 2.057 163 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 163 K C 2.324 179.043 176.600 0.197 0.000 1.050 163 K CA 1.137 57.564 56.287 0.234 0.000 0.935 163 K CB -0.183 32.429 32.500 0.186 0.000 0.715 163 K HN 0.107 nan 8.250 nan 0.000 0.439 164 M N 0.336 120.031 119.600 0.159 0.000 2.159 164 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 164 M C 1.657 178.042 176.300 0.143 0.000 1.063 164 M CA 1.284 56.663 55.300 0.133 0.000 1.110 164 M CB -0.480 32.187 32.600 0.111 0.000 1.374 164 M HN 0.250 nan 8.290 nan 0.000 0.411 165 F N -0.240 119.724 119.950 0.023 0.000 2.051 165 F HA -0.165 4.362 4.527 0.000 0.000 0.296 165 F C 1.922 177.704 175.800 -0.029 0.000 1.122 165 F CA 2.005 59.997 58.000 -0.013 0.000 1.201 165 F CB -0.929 38.047 39.000 -0.040 0.000 0.978 165 F HN -0.019 nan 8.300 nan 0.000 0.472 166 V N 0.723 120.497 119.914 -0.234 0.000 2.343 166 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 166 V C 2.157 178.098 176.094 -0.256 0.000 1.051 166 V CA 2.150 64.180 62.300 -0.450 0.000 1.036 166 V CB -0.906 30.611 31.823 -0.509 0.000 0.654 166 V HN 0.272 nan 8.190 nan 0.000 0.451 167 D N 0.205 120.604 120.400 -0.003 0.000 2.123 167 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 167 D C 2.324 178.640 176.300 0.028 0.000 0.992 167 D CA 1.977 56.045 54.000 0.114 0.000 0.833 167 D CB -0.502 40.390 40.800 0.154 0.000 0.954 167 D HN 0.402 nan 8.370 nan 0.000 0.455 168 T N 0.231 114.768 114.554 -0.029 0.000 2.708 168 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 168 T C 2.211 176.881 174.700 -0.050 0.000 1.037 168 T CA 0.857 62.942 62.100 -0.025 0.000 1.146 168 T CB -0.331 68.528 68.868 -0.015 0.000 0.865 168 T HN -0.023 nan 8.240 nan 0.000 0.435 169 V N 1.123 120.927 119.914 -0.183 0.000 2.358 169 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 169 V C 2.632 178.710 176.094 -0.026 0.000 1.047 169 V CA 1.196 63.413 62.300 -0.139 0.000 1.035 169 V CB -0.601 30.991 31.823 -0.385 0.000 0.658 169 V HN 0.310 nan 8.190 nan 0.000 0.452 170 V N 0.109 120.008 119.914 -0.025 0.000 2.358 170 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 170 V C 2.461 178.633 176.094 0.130 0.000 1.047 170 V CA 2.135 64.488 62.300 0.088 0.000 1.035 170 V CB -0.618 31.299 31.823 0.158 0.000 0.658 170 V HN 0.518 nan 8.190 nan 0.000 0.452 171 K N 0.476 120.938 120.400 0.104 0.000 2.148 171 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 171 K C 1.863 178.531 176.600 0.113 0.000 1.050 171 K CA 1.538 57.888 56.287 0.104 0.000 0.942 171 K CB -0.488 32.060 32.500 0.079 0.000 0.724 171 K HN 0.406 nan 8.250 nan 0.000 0.446 172 L N 0.533 121.827 121.223 0.119 0.000 2.109 172 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 172 L C 1.695 178.711 176.870 0.242 0.000 1.086 172 L CA 0.889 55.831 54.840 0.169 0.000 0.760 172 L CB -0.441 41.702 42.059 0.141 0.000 0.910 172 L HN 0.233 nan 8.230 nan 0.000 0.437 173 N N 0.060 118.880 118.700 0.199 0.000 2.188 173 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 173 N C 1.914 177.593 175.510 0.282 0.000 1.018 173 N CA 1.083 54.217 53.050 0.139 0.000 0.858 173 N CB -0.203 38.309 38.487 0.041 0.000 0.989 173 N HN 0.295 nan 8.380 nan 0.000 0.426 174 L N 1.042 122.415 121.223 0.250 0.000 2.141 174 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 174 L C 2.188 179.127 176.870 0.115 0.000 1.094 174 L CA 1.026 55.978 54.840 0.187 0.000 0.763 174 L CB -0.332 41.813 42.059 0.143 0.000 0.908 174 L HN 0.207 nan 8.230 nan 0.000 0.437 175 Q N -0.147 119.722 119.800 0.115 0.000 2.172 175 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 175 Q C 2.140 178.190 176.000 0.083 0.000 0.964 175 Q CA 1.139 56.995 55.803 0.088 0.000 0.855 175 Q CB -0.015 28.779 28.738 0.093 0.000 0.918 175 Q HN 0.377 nan 8.270 nan 0.000 0.444 176 K N 0.811 121.266 120.400 0.093 0.000 2.155 176 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 176 K C 1.997 178.626 176.600 0.049 0.000 1.052 176 K CA 0.438 56.745 56.287 0.032 0.000 0.948 176 K CB 0.054 32.457 32.500 -0.161 0.000 0.728 176 K HN 0.101 nan 8.250 nan 0.000 0.448 177 L N 0.553 121.832 121.223 0.092 0.000 2.093 177 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 177 L C 1.986 178.845 176.870 -0.019 0.000 1.085 177 L CA 2.075 56.910 54.840 -0.009 0.000 0.755 177 L CB -0.744 41.190 42.059 -0.209 0.000 0.904 177 L HN 0.203 nan 8.230 nan 0.000 0.435 178 G N -1.073 107.734 108.800 0.011 0.000 2.402 178 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 178 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 178 G C 1.470 176.385 174.900 0.026 0.000 1.162 178 G CA 0.905 46.015 45.100 0.016 0.000 0.777 178 G HN 0.308 nan 8.290 nan 0.000 0.539 179 V N 1.538 121.470 119.914 0.030 0.000 2.358 179 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 179 V C 3.300 179.407 176.094 0.022 0.000 1.047 179 V CA 1.959 64.276 62.300 0.030 0.000 1.035 179 V CB -0.749 31.093 31.823 0.031 0.000 0.658 179 V HN 0.460 nan 8.190 nan 0.000 0.452 180 A N -0.012 122.817 122.820 0.015 0.000 1.898 180 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 180 A C 2.391 179.981 177.584 0.009 0.000 1.181 180 A CA 1.971 54.013 52.037 0.009 0.000 0.620 180 A CB -0.694 18.310 19.000 0.006 0.000 0.819 180 A HN 0.556 nan 8.150 nan 0.000 0.442 181 A N -0.502 122.323 122.820 0.008 0.000 1.968 181 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 181 A C 2.289 179.891 177.584 0.031 0.000 1.169 181 A CA 2.208 54.254 52.037 0.015 0.000 0.638 181 A CB -0.983 18.025 19.000 0.013 0.000 0.812 181 A HN 0.751 nan 8.150 nan 0.000 0.446 182 T N -4.912 109.664 114.554 0.037 0.000 3.081 182 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 182 T C 1.199 175.920 174.700 0.036 0.000 1.100 182 T CA 1.131 63.260 62.100 0.048 0.000 1.038 182 T CB 0.289 69.196 68.868 0.065 0.000 0.962 182 T HN 0.210 nan 8.240 nan 0.000 0.516 183 S N -0.042 115.674 115.700 0.027 0.000 2.648 183 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 183 S C 0.613 175.222 174.600 0.014 0.000 1.080 183 S CA -0.117 58.095 58.200 0.021 0.000 1.159 183 S CB 0.737 63.949 63.200 0.020 0.000 1.091 183 S HN 0.762 nan 8.310 nan 0.000 0.605 184 A N 2.380 125.207 122.820 0.012 0.000 2.311 184 A HA 0.800 5.120 4.320 -0.000 0.000 0.334 184 A C -2.872 174.716 177.584 0.006 0.000 1.139 184 A CA -1.730 50.311 52.037 0.007 0.000 0.830 184 A CB -0.222 18.780 19.000 0.003 0.000 1.234 184 A HN 0.077 nan 8.150 nan 0.000 0.483 185 P HA 0.251 nan 4.420 nan 0.000 0.268 185 P C -0.007 177.293 177.300 0.000 0.000 1.204 185 P CA 0.182 63.283 63.100 0.002 0.000 0.768 185 P CB 0.451 32.151 31.700 0.000 0.000 0.842 186 M N 0.000 119.601 119.600 0.001 0.000 2.572 186 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 186 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 186 M CB 0.000 32.601 32.600 0.002 0.000 1.302 186 M HN 0.000 nan 8.290 nan 0.000 0.411