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 1jn6_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSSGAIT TSHYANWIQE KPDHLFTGLI DATA SEQUENCE SGTNNRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYIc ALWFSNQFIF DATA SEQUENCE GSGTKVTVXX XXKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.709 176.000 -0.485 0.000 1.003 1 Q CA 0.000 55.587 55.803 -0.359 0.000 1.022 1 Q CB 0.000 28.595 28.738 -0.238 0.000 1.108 2 A N 0.212 122.605 122.820 -0.711 0.000 2.507 2 A HA 0.915 5.236 4.320 0.002 0.000 0.284 2 A C -1.476 175.907 177.584 -0.336 0.000 1.281 2 A CA -0.452 51.237 52.037 -0.579 0.000 0.744 2 A CB 1.582 20.054 19.000 -0.880 0.000 1.332 2 A HN 0.233 nan 8.150 nan 0.000 0.454 3 V N 0.819 120.612 119.914 -0.202 0.000 2.443 3 V HA 0.435 4.557 4.120 0.002 0.000 0.293 3 V C -0.561 175.512 176.094 -0.034 0.000 1.021 3 V CA -0.527 61.719 62.300 -0.090 0.000 0.848 3 V CB 1.139 32.928 31.823 -0.058 0.000 0.998 3 V HN 0.622 nan 8.190 nan 0.000 0.424 4 V N 4.040 123.957 119.914 0.004 0.000 2.546 4 V HA 0.532 4.653 4.120 0.002 0.000 0.284 4 V C 0.455 176.571 176.094 0.037 0.000 1.050 4 V CA 0.073 62.392 62.300 0.032 0.000 0.981 4 V CB 1.712 33.563 31.823 0.047 0.000 0.990 4 V HN 0.937 nan 8.190 nan 0.000 0.474 5 T N 5.187 119.766 114.554 0.041 0.000 2.886 5 T HA 0.567 4.918 4.350 0.002 0.000 0.292 5 T C -0.760 173.985 174.700 0.075 0.000 1.012 5 T CA -0.595 61.537 62.100 0.053 0.000 0.982 5 T CB 1.628 70.522 68.868 0.043 0.000 1.018 5 T HN 0.742 nan 8.240 nan 0.000 0.451 6 Q N 1.271 121.126 119.800 0.091 0.000 2.451 6 Q HA 0.442 4.783 4.340 0.002 0.000 0.281 6 Q C -1.130 174.935 176.000 0.108 0.000 1.099 6 Q CA -1.223 54.654 55.803 0.123 0.000 0.806 6 Q CB 2.124 30.958 28.738 0.160 0.000 1.419 6 Q HN 0.533 nan 8.270 nan 0.000 0.427 7 E N 0.659 120.927 120.200 0.113 0.000 2.265 7 E HA 0.000 4.351 4.350 0.002 0.000 0.272 7 E C 0.499 177.157 176.600 0.097 0.000 1.067 7 E CA 0.094 56.549 56.400 0.091 0.000 0.900 7 E CB 0.587 30.336 29.700 0.082 0.000 1.017 7 E HN 0.644 nan 8.360 nan 0.000 0.431 8 S N 2.828 118.576 115.700 0.080 0.000 2.380 8 S HA -0.224 4.247 4.470 0.002 0.000 0.229 8 S C 0.924 175.575 174.600 0.084 0.000 1.043 8 S CA 0.882 59.129 58.200 0.079 0.000 1.038 8 S CB -0.142 63.094 63.200 0.060 0.000 0.872 8 S HN 0.628 nan 8.310 nan 0.000 0.456 9 A N 0.325 123.190 122.820 0.075 0.000 2.465 9 A HA 0.715 5.036 4.320 0.002 0.000 0.292 9 A C -1.148 176.476 177.584 0.066 0.000 1.041 9 A CA -0.752 51.330 52.037 0.075 0.000 0.718 9 A CB 1.076 20.112 19.000 0.059 0.000 1.266 9 A HN 0.319 nan 8.150 nan 0.000 0.403 10 L N 2.573 123.840 121.223 0.073 0.000 2.349 10 L HA 0.551 4.892 4.340 0.002 0.000 0.278 10 L C -0.257 176.645 176.870 0.053 0.000 0.996 10 L CA -0.471 54.402 54.840 0.054 0.000 0.825 10 L CB 2.356 44.441 42.059 0.045 0.000 1.243 10 L HN 0.792 nan 8.230 nan 0.000 0.412 11 T N 0.359 114.938 114.554 0.042 0.000 2.902 11 T HA 0.621 4.972 4.350 0.002 0.000 0.283 11 T C -0.141 174.579 174.700 0.033 0.000 1.009 11 T CA -0.530 61.596 62.100 0.043 0.000 1.051 11 T CB 2.283 71.174 68.868 0.038 0.000 0.999 11 T HN 0.574 nan 8.240 nan 0.000 0.474 12 T N 0.530 115.106 114.554 0.038 0.000 2.802 12 T HA 0.536 4.887 4.350 0.002 0.000 0.311 12 T C -1.246 173.474 174.700 0.033 0.000 1.405 12 T CA -0.707 61.407 62.100 0.025 0.000 1.016 12 T CB 1.197 70.070 68.868 0.009 0.000 1.352 12 T HN 0.618 nan 8.240 nan 0.000 0.498 13 S N 2.992 118.704 115.700 0.021 0.000 2.617 13 S HA 0.649 5.120 4.470 0.002 0.000 0.283 13 S C -2.752 171.856 174.600 0.014 0.000 1.189 13 S CA -1.335 56.879 58.200 0.023 0.000 1.036 13 S CB 1.022 64.231 63.200 0.014 0.000 1.014 13 S HN 0.581 nan 8.310 nan 0.000 0.522 14 P HA 0.214 nan 4.420 nan 0.000 0.264 14 P C 1.096 178.391 177.300 -0.010 0.000 1.183 14 P CA 1.191 64.296 63.100 0.008 0.000 0.763 14 P CB 0.129 31.836 31.700 0.010 0.000 0.807 15 G N 1.276 110.062 108.800 -0.024 0.000 2.268 15 G HA2 -0.216 3.745 3.960 0.002 0.000 0.240 15 G HA3 -0.216 3.745 3.960 0.002 0.000 0.240 15 G C 0.395 175.269 174.900 -0.043 0.000 1.010 15 G CA -0.283 44.795 45.100 -0.036 0.000 0.618 15 G HN 0.516 nan 8.290 nan 0.000 0.516 16 E N 0.904 121.082 120.200 -0.036 0.000 2.428 16 E HA 0.393 4.744 4.350 0.002 0.000 0.257 16 E C -0.098 176.465 176.600 -0.062 0.000 1.197 16 E CA 0.650 57.027 56.400 -0.040 0.000 0.974 16 E CB 0.435 30.119 29.700 -0.026 0.000 0.976 16 E HN 0.216 nan 8.360 nan 0.000 0.463 17 T N 0.978 115.495 114.554 -0.061 0.000 2.788 17 T HA 0.344 4.695 4.350 0.002 0.000 0.296 17 T C -0.480 174.176 174.700 -0.074 0.000 1.009 17 T CA -0.422 61.629 62.100 -0.081 0.000 0.949 17 T CB 0.945 69.769 68.868 -0.073 0.000 0.946 17 T HN 0.172 nan 8.240 nan 0.000 0.453 18 V N 3.825 123.683 119.914 -0.093 0.000 2.715 18 V HA 0.759 4.880 4.120 0.002 0.000 0.310 18 V C -0.579 175.448 176.094 -0.111 0.000 1.054 18 V CA -0.303 61.947 62.300 -0.084 0.000 0.928 18 V CB 2.276 34.054 31.823 -0.074 0.000 1.007 18 V HN 0.911 nan 8.190 nan 0.000 0.437 19 T N 7.366 121.866 114.554 -0.089 0.000 2.809 19 T HA 0.587 4.938 4.350 0.002 0.000 0.284 19 T C -0.842 173.809 174.700 -0.083 0.000 0.992 19 T CA -0.187 61.850 62.100 -0.104 0.000 0.957 19 T CB 1.013 69.840 68.868 -0.069 0.000 0.942 19 T HN 0.425 nan 8.240 nan 0.000 0.439 20 L N 4.278 125.418 121.223 -0.137 0.000 2.257 20 L HA 0.461 4.802 4.340 0.002 0.000 0.290 20 L C 1.250 178.156 176.870 0.060 0.000 1.044 20 L CA -0.425 54.393 54.840 -0.037 0.000 0.810 20 L CB 0.880 42.907 42.059 -0.054 0.000 1.193 20 L HN 0.759 nan 8.230 nan 0.000 0.425 21 T N -0.981 113.664 114.554 0.153 0.000 2.849 21 T HA 0.682 5.034 4.350 0.002 0.000 0.276 21 T C -0.172 174.727 174.700 0.332 0.000 0.971 21 T CA -0.781 61.449 62.100 0.217 0.000 0.949 21 T CB 1.814 70.758 68.868 0.127 0.000 1.093 21 T HN 0.762 nan 8.240 nan 0.000 0.545 22 c N 1.792 120.552 118.600 0.266 0.000 3.094 22 c HA 0.731 5.302 4.570 0.002 0.000 0.414 22 c C -0.853 173.294 174.090 0.095 0.000 0.993 22 c CA -0.711 55.722 56.329 0.175 0.000 1.217 22 c CB 0.172 42.759 42.510 0.129 0.000 1.603 22 c HN 1.445 nan 8.230 nan 0.000 0.564 23 R N 3.576 124.109 120.500 0.055 0.000 2.885 23 R HA 0.935 5.276 4.340 0.002 0.000 0.260 23 R C -0.853 175.455 176.300 0.013 0.000 1.107 23 R CA -0.465 55.651 56.100 0.026 0.000 0.978 23 R CB 1.643 31.965 30.300 0.037 0.000 1.227 23 R HN 0.713 nan 8.270 nan 0.000 0.473 24 S N -1.123 114.583 115.700 0.010 0.000 2.634 24 S HA 0.314 4.785 4.470 0.002 0.000 0.296 24 S C 0.148 174.761 174.600 0.022 0.000 1.104 24 S CA -0.776 57.443 58.200 0.033 0.000 0.920 24 S CB 2.059 65.321 63.200 0.103 0.000 1.111 24 S HN 0.596 nan 8.310 nan 0.000 0.493 25 S N 1.287 116.980 115.700 -0.012 0.000 2.470 25 S HA -0.037 4.434 4.470 0.002 0.000 0.225 25 S C 2.006 176.598 174.600 -0.014 0.000 1.006 25 S CA 1.001 59.184 58.200 -0.028 0.000 0.934 25 S CB -0.220 62.939 63.200 -0.068 0.000 0.778 25 S HN 0.817 nan 8.310 nan 0.000 0.517 26 S N 0.896 116.605 115.700 0.015 0.000 2.383 26 S HA 0.303 4.774 4.470 0.002 0.000 0.227 26 S C 1.278 175.938 174.600 0.100 0.000 1.026 26 S CA 0.926 59.174 58.200 0.080 0.000 0.981 26 S CB -0.280 63.088 63.200 0.280 0.000 0.818 26 S HN 0.668 nan 8.310 nan 0.000 0.472 27 G N 0.986 109.844 108.800 0.097 0.000 2.384 27 G HA2 0.396 4.357 3.960 0.002 0.000 0.113 27 G HA3 0.396 4.357 3.960 0.002 0.000 0.113 27 G C -0.664 174.280 174.900 0.074 0.000 1.224 27 G CA -0.350 44.796 45.100 0.077 0.000 1.126 27 G HN 1.023 nan 8.290 nan 0.000 0.461 28 A N -0.079 122.790 122.820 0.083 0.000 2.371 28 A HA 0.688 5.009 4.320 0.002 0.000 0.257 28 A C 0.123 177.776 177.584 0.115 0.000 1.089 28 A CA -0.032 52.050 52.037 0.075 0.000 0.794 28 A CB 0.003 19.041 19.000 0.063 0.000 1.029 28 A HN 0.843 nan 8.150 nan 0.000 0.488 29 I N 2.577 123.185 120.570 0.063 0.000 2.312 29 I HA 0.270 4.441 4.170 0.002 0.000 0.290 29 I C 0.970 177.187 176.117 0.167 0.000 1.008 29 I CA -0.140 61.205 61.300 0.075 0.000 1.226 29 I CB 1.371 39.319 38.000 -0.086 0.000 1.371 29 I HN 0.888 nan 8.210 nan 0.000 0.468 30 T N 0.059 114.777 114.554 0.273 0.000 2.864 30 T HA 0.226 4.577 4.350 0.002 0.000 0.276 30 T C 1.332 176.004 174.700 -0.047 0.000 1.006 30 T CA 0.095 62.218 62.100 0.039 0.000 0.970 30 T CB 1.146 69.976 68.868 -0.063 0.000 1.420 30 T HN 0.622 nan 8.240 nan 0.000 0.601 31 T N -1.123 113.342 114.554 -0.147 0.000 2.951 31 T HA -0.051 4.300 4.350 0.002 0.000 0.268 31 T C 1.898 176.218 174.700 -0.633 0.000 1.073 31 T CA 1.035 62.983 62.100 -0.254 0.000 1.134 31 T CB -1.035 67.729 68.868 -0.173 0.000 0.884 31 T HN 0.736 nan 8.240 nan 0.000 0.479 32 S N 0.240 115.578 115.700 -0.604 0.000 2.881 32 S HA 0.063 4.534 4.470 0.002 0.000 0.228 32 S C 0.952 175.069 174.600 -0.806 0.000 0.965 32 S CA 0.025 57.738 58.200 -0.812 0.000 0.998 32 S CB -0.919 62.042 63.200 -0.397 0.000 0.795 32 S HN 0.764 nan 8.310 nan 0.000 0.518 33 H N -1.085 117.619 119.070 -0.610 0.000 2.874 33 H HA 0.261 4.818 4.556 0.001 0.000 0.264 33 H C -0.688 174.523 175.328 -0.195 0.000 1.007 33 H CA -0.559 55.272 56.048 -0.362 0.000 1.207 33 H CB 0.150 29.727 29.762 -0.309 0.000 1.487 33 H HN 0.423 nan 8.280 nan 0.000 0.505 34 Y N 0.210 120.530 120.300 0.034 0.000 2.976 34 Y HA -0.267 4.285 4.550 0.002 0.000 0.204 34 Y C 0.700 176.660 175.900 0.101 0.000 1.257 34 Y CA -0.240 57.878 58.100 0.030 0.000 0.856 34 Y CB -1.997 36.422 38.460 -0.069 0.000 1.222 34 Y HN 0.283 nan 8.280 nan 0.000 0.442 35 A N 1.183 124.091 122.820 0.146 0.000 2.540 35 A HA 0.305 4.626 4.320 0.002 0.000 0.239 35 A C 0.349 177.976 177.584 0.073 0.000 1.061 35 A CA 0.217 52.289 52.037 0.059 0.000 0.758 35 A CB 0.239 19.249 19.000 0.016 0.000 0.991 35 A HN 0.645 nan 8.150 nan 0.000 0.502 36 N N 0.421 119.080 118.700 -0.070 0.000 2.284 36 N HA 0.564 5.305 4.740 0.002 0.000 0.300 36 N C -1.787 173.564 175.510 -0.266 0.000 1.047 36 N CA -0.316 52.706 53.050 -0.048 0.000 0.821 36 N CB 1.049 39.495 38.487 -0.069 0.000 1.337 36 N HN 0.668 nan 8.380 nan 0.000 0.482 37 W N 4.081 125.443 121.300 0.103 0.000 2.318 37 W HA 0.540 5.202 4.660 0.003 0.000 0.315 37 W C -0.570 176.007 176.519 0.098 0.000 1.033 37 W CA -0.433 56.987 57.345 0.125 0.000 1.275 37 W CB 0.711 30.250 29.460 0.132 0.000 1.250 37 W HN 0.192 nan 8.180 nan 0.000 0.421 38 I N 3.002 123.727 120.570 0.260 0.000 2.354 38 I HA 0.201 4.372 4.170 0.002 0.000 0.292 38 I C 0.105 176.318 176.117 0.160 0.000 0.989 38 I CA -0.896 60.516 61.300 0.187 0.000 1.188 38 I CB 1.498 39.589 38.000 0.152 0.000 1.342 38 I HN 0.314 nan 8.210 nan 0.000 0.457 39 Q N 6.906 126.723 119.800 0.028 0.000 2.290 39 Q HA 0.310 4.651 4.340 0.002 0.000 0.259 39 Q C -0.873 175.035 176.000 -0.154 0.000 0.941 39 Q CA -0.519 55.133 55.803 -0.252 0.000 0.912 39 Q CB 1.467 29.985 28.738 -0.367 0.000 1.244 39 Q HN 0.585 nan 8.270 nan 0.000 0.441 40 E N 4.197 124.258 120.200 -0.232 0.000 2.158 40 E HA 0.321 4.672 4.350 0.002 0.000 0.271 40 E C -1.212 175.188 176.600 -0.334 0.000 0.911 40 E CA -0.483 55.710 56.400 -0.344 0.000 0.767 40 E CB 1.115 30.621 29.700 -0.325 0.000 1.120 40 E HN 0.490 nan 8.360 nan 0.000 0.405 41 K N 3.945 124.137 120.400 -0.346 0.000 2.281 41 K HA 0.442 4.763 4.320 0.002 0.000 0.242 41 K C -2.582 173.855 176.600 -0.271 0.000 0.971 41 K CA -2.277 53.863 56.287 -0.246 0.000 0.834 41 K CB 1.509 33.899 32.500 -0.183 0.000 1.181 41 K HN 0.349 nan 8.250 nan 0.000 0.435 42 P HA -0.171 nan 4.420 nan 0.000 0.263 42 P C -0.852 176.292 177.300 -0.259 0.000 1.162 42 P CA 1.118 64.091 63.100 -0.213 0.000 0.758 42 P CB 0.202 31.814 31.700 -0.147 0.000 0.773 43 D N 1.891 122.072 120.400 -0.364 0.000 3.051 43 D HA -0.157 4.484 4.640 0.002 0.000 0.218 43 D C -0.192 175.838 176.300 -0.450 0.000 1.129 43 D CA 0.573 54.317 54.000 -0.427 0.000 0.868 43 D CB -1.660 39.019 40.800 -0.202 0.000 1.100 43 D HN 0.697 nan 8.370 nan 0.000 0.429 44 H N -3.122 115.798 119.070 -0.250 0.000 2.886 44 H HA -0.201 4.356 4.556 0.003 0.000 0.294 44 H C 0.207 175.222 175.328 -0.522 0.000 1.246 44 H CA 0.558 56.366 56.048 -0.401 0.000 1.142 44 H CB -1.769 27.936 29.762 -0.094 0.000 1.358 44 H HN 0.195 nan 8.280 nan 0.000 0.406 45 L N 1.487 122.446 121.223 -0.440 0.000 2.401 45 L HA 0.259 4.600 4.340 0.002 0.000 0.283 45 L C 0.221 176.845 176.870 -0.409 0.000 1.151 45 L CA 0.437 55.098 54.840 -0.299 0.000 0.942 45 L CB -0.650 41.286 42.059 -0.205 0.000 1.283 45 L HN 0.089 nan 8.230 nan 0.000 0.442 46 F N 1.722 121.654 119.950 -0.031 0.000 2.385 46 F HA 0.555 5.084 4.527 0.003 0.000 0.336 46 F C 0.768 176.539 175.800 -0.049 0.000 1.100 46 F CA -0.320 57.651 58.000 -0.049 0.000 1.116 46 F CB 1.477 40.449 39.000 -0.047 0.000 1.166 46 F HN 0.256 nan 8.300 nan 0.000 0.511 47 T N 1.331 115.961 114.554 0.127 0.000 2.991 47 T HA 0.473 4.824 4.350 0.002 0.000 0.303 47 T C -0.087 174.643 174.700 0.050 0.000 1.015 47 T CA -0.951 61.179 62.100 0.050 0.000 1.007 47 T CB 1.533 70.390 68.868 -0.018 0.000 1.034 47 T HN 0.843 nan 8.240 nan 0.000 0.446 48 G N 1.860 110.687 108.800 0.044 0.000 2.370 48 G HA2 0.494 4.455 3.960 0.002 0.000 0.272 48 G HA3 0.494 4.455 3.960 0.002 0.000 0.272 48 G C 0.117 175.039 174.900 0.038 0.000 1.208 48 G CA -0.329 44.800 45.100 0.049 0.000 0.856 48 G HN 0.494 nan 8.290 nan 0.000 0.500 49 L N 2.695 123.960 121.223 0.070 0.000 2.471 49 L HA 0.437 4.778 4.340 0.002 0.000 0.186 49 L C 1.119 178.064 176.870 0.125 0.000 1.191 49 L CA 0.605 55.470 54.840 0.043 0.000 0.835 49 L CB -0.495 41.560 42.059 -0.007 0.000 1.092 49 L HN 0.333 nan 8.230 nan 0.000 0.495 50 I N -0.826 119.891 120.570 0.245 0.000 2.750 50 I HA 0.490 4.661 4.170 0.002 0.000 0.308 50 I C -0.091 176.182 176.117 0.261 0.000 1.016 50 I CA -0.309 61.159 61.300 0.280 0.000 1.098 50 I CB 1.496 39.752 38.000 0.427 0.000 1.279 50 I HN 0.338 nan 8.210 nan 0.000 0.454 51 S N 0.200 116.028 115.700 0.213 0.000 2.570 51 S HA 0.632 5.103 4.470 0.002 0.000 0.270 51 S C 0.182 174.895 174.600 0.188 0.000 1.149 51 S CA -0.173 58.132 58.200 0.174 0.000 0.837 51 S CB 1.589 64.852 63.200 0.106 0.000 1.124 51 S HN 1.374 nan 8.310 nan 0.000 0.465 52 G N 0.843 109.775 108.800 0.221 0.000 2.258 52 G HA2 -0.147 3.815 3.960 0.002 0.000 0.274 52 G HA3 -0.147 3.815 3.960 0.002 0.000 0.274 52 G C 0.763 175.788 174.900 0.208 0.000 1.021 52 G CA 1.042 46.303 45.100 0.268 0.000 0.798 52 G HN 2.031 nan 8.290 nan 0.000 0.507 53 T N -2.296 112.386 114.554 0.213 0.000 11.026 53 T HA -0.326 4.025 4.350 0.002 0.000 0.370 53 T C 1.100 175.938 174.700 0.230 0.000 1.769 53 T CA 2.247 64.473 62.100 0.211 0.000 2.867 53 T CB -1.433 67.508 68.868 0.122 0.000 2.395 53 T HN 2.040 nan 8.240 nan 0.000 0.767 54 N N -0.230 118.577 118.700 0.179 0.000 2.127 54 N HA 0.135 4.876 4.740 0.002 0.000 0.229 54 N C -1.082 174.499 175.510 0.120 0.000 1.374 54 N CA -0.438 52.698 53.050 0.143 0.000 0.763 54 N CB -0.177 38.369 38.487 0.098 0.000 1.269 54 N HN 0.288 nan 8.380 nan 0.000 0.516 55 N N 1.765 120.543 118.700 0.129 0.000 2.482 55 N HA 0.154 4.895 4.740 0.002 0.000 0.242 55 N C -0.373 175.199 175.510 0.104 0.000 1.100 55 N CA -0.170 52.940 53.050 0.101 0.000 0.946 55 N CB 0.943 39.483 38.487 0.089 0.000 1.227 55 N HN 0.191 nan 8.380 nan 0.000 0.508 56 R N 0.961 121.517 120.500 0.094 0.000 2.583 56 R HA 0.065 4.406 4.340 0.002 0.000 0.274 56 R C 0.626 176.972 176.300 0.076 0.000 0.998 56 R CA 0.019 56.175 56.100 0.094 0.000 1.081 56 R CB 0.425 30.780 30.300 0.091 0.000 0.940 56 R HN 0.482 nan 8.270 nan 0.000 0.413 57 A N 5.656 128.519 122.820 0.073 0.000 2.366 57 A HA 0.229 4.550 4.320 0.002 0.000 0.250 57 A C -1.840 175.771 177.584 0.046 0.000 1.099 57 A CA -1.175 50.894 52.037 0.054 0.000 0.794 57 A CB -0.288 18.740 19.000 0.046 0.000 1.056 57 A HN 0.566 nan 8.150 nan 0.000 0.499 58 P HA 0.227 nan 4.420 nan 0.000 0.264 58 P C 0.375 177.695 177.300 0.034 0.000 1.229 58 P CA 1.410 64.529 63.100 0.032 0.000 0.780 58 P CB -0.034 31.680 31.700 0.023 0.000 0.808 59 G N 2.027 110.851 108.800 0.040 0.000 2.470 59 G HA2 -0.083 3.878 3.960 0.002 0.000 0.286 59 G HA3 -0.083 3.878 3.960 0.002 0.000 0.286 59 G C -0.523 174.412 174.900 0.058 0.000 1.115 59 G CA -0.477 44.650 45.100 0.045 0.000 1.122 59 G HN 0.532 nan 8.290 nan 0.000 0.522 60 V N 2.691 122.652 119.914 0.079 0.000 2.569 60 V HA 0.533 4.654 4.120 0.002 0.000 0.301 60 V C -1.674 174.520 176.094 0.167 0.000 1.044 60 V CA -1.481 60.890 62.300 0.118 0.000 0.874 60 V CB 2.407 34.289 31.823 0.098 0.000 1.002 60 V HN 0.475 nan 8.190 nan 0.000 0.424 61 P HA 0.036 nan 4.420 nan 0.000 0.260 61 P C 0.805 178.200 177.300 0.159 0.000 1.185 61 P CA 0.131 63.327 63.100 0.160 0.000 0.763 61 P CB 0.929 32.716 31.700 0.146 0.000 0.776 62 A N 4.728 127.596 122.820 0.081 0.000 2.310 62 A HA -0.236 4.085 4.320 0.002 0.000 0.216 62 A C 1.984 179.562 177.584 -0.009 0.000 1.197 62 A CA 1.445 53.512 52.037 0.051 0.000 0.690 62 A CB -0.869 18.146 19.000 0.025 0.000 0.779 62 A HN 0.713 nan 8.150 nan 0.000 0.496 63 R N -2.036 118.405 120.500 -0.098 0.000 2.316 63 R HA 0.062 4.403 4.340 0.002 0.000 0.202 63 R C -0.700 175.384 176.300 -0.359 0.000 1.029 63 R CA 0.351 56.296 56.100 -0.258 0.000 1.018 63 R CB -0.318 29.758 30.300 -0.374 0.000 0.888 63 R HN 0.332 nan 8.270 nan 0.000 0.471 64 F N 2.485 122.417 119.950 -0.031 0.000 2.303 64 F HA 0.274 4.802 4.527 0.002 0.000 0.368 64 F C -0.042 175.721 175.800 -0.062 0.000 1.105 64 F CA -0.771 57.197 58.000 -0.054 0.000 1.153 64 F CB 1.370 40.369 39.000 -0.002 0.000 1.362 64 F HN 0.015 nan 8.300 nan 0.000 0.511 65 S N 1.116 116.842 115.700 0.043 0.000 2.473 65 S HA 0.855 5.326 4.470 0.002 0.000 0.307 65 S C -0.079 174.479 174.600 -0.070 0.000 1.094 65 S CA -0.916 57.285 58.200 0.001 0.000 1.070 65 S CB 1.717 64.906 63.200 -0.019 0.000 1.019 65 S HN 0.683 nan 8.310 nan 0.000 0.480 66 G N 1.155 109.940 108.800 -0.026 0.000 2.389 66 G HA2 0.650 4.611 3.960 0.002 0.000 0.317 66 G HA3 0.650 4.611 3.960 0.002 0.000 0.317 66 G C -0.503 174.415 174.900 0.030 0.000 1.137 66 G CA -0.623 44.456 45.100 -0.033 0.000 0.870 66 G HN 1.401 nan 8.290 nan 0.000 0.496 67 S N 0.377 116.107 115.700 0.049 0.000 2.567 67 S HA 0.544 5.015 4.470 0.002 0.000 0.270 67 S C -1.188 173.467 174.600 0.092 0.000 1.152 67 S CA -0.918 57.317 58.200 0.059 0.000 0.835 67 S CB 1.220 64.430 63.200 0.016 0.000 1.115 67 S HN 0.547 nan 8.310 nan 0.000 0.459 68 L N 1.584 122.854 121.223 0.077 0.000 2.282 68 L HA 0.578 4.919 4.340 0.002 0.000 0.288 68 L C -0.848 176.056 176.870 0.055 0.000 1.033 68 L CA -0.668 54.219 54.840 0.080 0.000 0.807 68 L CB 1.098 43.196 42.059 0.064 0.000 1.209 68 L HN 0.634 nan 8.230 nan 0.000 0.423 69 I N 3.641 124.246 120.570 0.060 0.000 2.390 69 I HA 0.328 4.499 4.170 0.002 0.000 0.283 69 I C 0.948 177.090 176.117 0.042 0.000 1.016 69 I CA 0.035 61.360 61.300 0.042 0.000 1.151 69 I CB 1.232 39.254 38.000 0.037 0.000 1.293 69 I HN 0.904 nan 8.210 nan 0.000 0.458 70 G N 6.256 115.076 108.800 0.033 0.000 2.675 70 G HA2 -0.327 3.634 3.960 0.002 0.000 0.312 70 G HA3 -0.327 3.634 3.960 0.002 0.000 0.312 70 G C 0.425 175.346 174.900 0.036 0.000 1.186 70 G CA 0.579 45.698 45.100 0.031 0.000 0.965 70 G HN 0.746 nan 8.290 nan 0.000 0.548 71 D N 1.046 121.469 120.400 0.038 0.000 2.501 71 D HA 0.316 4.957 4.640 0.002 0.000 0.224 71 D C 0.536 176.861 176.300 0.042 0.000 1.202 71 D CA 0.209 54.233 54.000 0.040 0.000 0.829 71 D CB 0.584 41.406 40.800 0.037 0.000 1.023 71 D HN 0.561 nan 8.370 nan 0.000 0.499 72 K N 0.257 120.689 120.400 0.054 0.000 2.400 72 K HA 0.712 5.033 4.320 0.002 0.000 0.246 72 K C -0.608 176.057 176.600 0.108 0.000 0.995 72 K CA -0.815 55.515 56.287 0.073 0.000 0.840 72 K CB 2.549 35.097 32.500 0.080 0.000 1.293 72 K HN 0.047 nan 8.250 nan 0.000 0.445 73 A N 0.629 123.551 122.820 0.169 0.000 2.242 73 A HA 0.874 5.195 4.320 0.002 0.000 0.304 73 A C -1.048 176.737 177.584 0.335 0.000 1.100 73 A CA -0.432 51.772 52.037 0.279 0.000 0.860 73 A CB 0.913 20.139 19.000 0.378 0.000 1.168 73 A HN 0.673 nan 8.150 nan 0.000 0.503 74 A N -0.220 122.780 122.820 0.300 0.000 2.480 74 A HA 0.535 4.856 4.320 0.002 0.000 0.289 74 A C -1.445 175.907 177.584 -0.386 0.000 1.044 74 A CA -0.342 51.704 52.037 0.014 0.000 0.761 74 A CB 0.760 19.758 19.000 -0.002 0.000 1.289 74 A HN 1.451 nan 8.150 nan 0.000 0.401 75 L N 2.345 123.000 121.223 -0.946 0.000 2.264 75 L HA 0.714 5.055 4.340 0.002 0.000 0.289 75 L C -0.163 176.408 176.870 -0.499 0.000 1.044 75 L CA 0.575 54.764 54.840 -1.084 0.000 0.807 75 L CB 1.391 42.461 42.059 -1.648 0.000 1.192 75 L HN 0.634 nan 8.230 nan 0.000 0.425 76 T N 6.732 121.104 114.554 -0.303 0.000 2.770 76 T HA 0.553 4.905 4.350 0.002 0.000 0.283 76 T C -0.059 174.527 174.700 -0.190 0.000 0.988 76 T CA -0.094 61.884 62.100 -0.203 0.000 0.957 76 T CB 0.549 69.330 68.868 -0.145 0.000 0.930 76 T HN 0.392 nan 8.240 nan 0.000 0.443 77 I N 3.385 123.820 120.570 -0.226 0.000 2.359 77 I HA 0.268 4.439 4.170 0.002 0.000 0.284 77 I C 0.153 176.111 176.117 -0.265 0.000 1.018 77 I CA -0.578 60.515 61.300 -0.346 0.000 1.173 77 I CB 1.145 38.949 38.000 -0.326 0.000 1.326 77 I HN 0.480 nan 8.210 nan 0.000 0.462 78 T N 4.544 118.940 114.554 -0.264 0.000 2.801 78 T HA 0.507 4.858 4.350 0.002 0.000 0.306 78 T C 0.562 175.155 174.700 -0.180 0.000 1.020 78 T CA -0.447 61.546 62.100 -0.177 0.000 0.948 78 T CB 1.116 69.905 68.868 -0.133 0.000 0.962 78 T HN 0.999 nan 8.240 nan 0.000 0.465 79 G N 2.734 111.449 108.800 -0.142 0.000 2.600 79 G HA2 0.064 4.025 3.960 0.002 0.000 0.251 79 G HA3 0.064 4.025 3.960 0.002 0.000 0.251 79 G C 0.148 174.967 174.900 -0.135 0.000 1.142 79 G CA -0.570 44.460 45.100 -0.117 0.000 0.994 79 G HN 1.133 nan 8.290 nan 0.000 0.511 80 A N 1.378 124.127 122.820 -0.118 0.000 2.496 80 A HA 0.507 4.828 4.320 0.002 0.000 0.278 80 A C 0.935 178.499 177.584 -0.034 0.000 1.137 80 A CA 0.297 52.279 52.037 -0.090 0.000 0.805 80 A CB 0.224 19.194 19.000 -0.051 0.000 1.077 80 A HN 0.580 nan 8.150 nan 0.000 0.513 81 Q N 1.927 121.715 119.800 -0.021 0.000 2.340 81 Q HA 0.141 4.482 4.340 0.002 0.000 0.249 81 Q C 1.646 177.677 176.000 0.052 0.000 0.957 81 Q CA 0.602 56.413 55.803 0.014 0.000 0.882 81 Q CB 0.377 29.131 28.738 0.026 0.000 1.235 81 Q HN 0.915 nan 8.270 nan 0.000 0.439 82 T N -1.146 113.440 114.554 0.054 0.000 2.721 82 T HA -0.260 4.091 4.350 0.002 0.000 0.268 82 T C 1.172 175.932 174.700 0.101 0.000 1.038 82 T CA 1.886 64.035 62.100 0.081 0.000 1.145 82 T CB -0.219 68.694 68.868 0.074 0.000 0.858 82 T HN 0.775 nan 8.240 nan 0.000 0.459 83 E N 1.418 121.672 120.200 0.090 0.000 2.510 83 E HA -0.143 4.208 4.350 0.002 0.000 0.202 83 E C 0.643 177.333 176.600 0.149 0.000 1.072 83 E CA 0.971 57.428 56.400 0.096 0.000 0.883 83 E CB -0.365 29.383 29.700 0.079 0.000 0.818 83 E HN 0.472 nan 8.360 nan 0.000 0.548 84 D N 1.531 122.051 120.400 0.198 0.000 2.325 84 D HA 0.004 4.645 4.640 0.002 0.000 0.225 84 D C -0.231 176.267 176.300 0.331 0.000 1.096 84 D CA 0.233 54.434 54.000 0.335 0.000 0.844 84 D CB 0.017 41.026 40.800 0.349 0.000 0.925 84 D HN 0.355 nan 8.370 nan 0.000 0.513 85 E N 0.852 121.177 120.200 0.209 0.000 2.180 85 E HA 0.430 4.781 4.350 0.002 0.000 0.283 85 E C -0.563 176.116 176.600 0.132 0.000 1.061 85 E CA -0.330 56.182 56.400 0.187 0.000 0.861 85 E CB 0.553 30.336 29.700 0.137 0.000 1.056 85 E HN 0.115 nan 8.360 nan 0.000 0.407 86 A N 4.287 127.195 122.820 0.148 0.000 2.526 86 A HA 0.407 4.728 4.320 0.002 0.000 0.306 86 A C -1.504 176.056 177.584 -0.040 0.000 1.088 86 A CA -0.798 51.215 52.037 -0.040 0.000 0.600 86 A CB 0.526 19.393 19.000 -0.222 0.000 1.423 86 A HN 0.548 nan 8.150 nan 0.000 0.582 87 I N 0.182 120.637 120.570 -0.191 0.000 2.460 87 I HA 0.498 4.669 4.170 0.002 0.000 0.298 87 I C -1.404 174.562 176.117 -0.251 0.000 0.989 87 I CA -0.430 60.837 61.300 -0.055 0.000 1.173 87 I CB 1.504 39.507 38.000 0.004 0.000 1.338 87 I HN 0.585 nan 8.210 nan 0.000 0.456 88 Y N 5.725 126.131 120.300 0.178 0.000 2.331 88 Y HA 0.557 5.108 4.550 0.002 0.000 0.334 88 Y C -0.217 175.854 175.900 0.285 0.000 0.960 88 Y CA -0.644 57.612 58.100 0.261 0.000 1.130 88 Y CB 1.446 40.091 38.460 0.308 0.000 1.164 88 Y HN 0.288 nan 8.280 nan 0.000 0.458 89 I N 3.767 124.543 120.570 0.344 0.000 2.441 89 I HA 0.479 4.650 4.170 0.002 0.000 0.295 89 I C -0.372 175.772 176.117 0.044 0.000 0.994 89 I CA -0.883 60.549 61.300 0.221 0.000 1.144 89 I CB 1.287 39.417 38.000 0.217 0.000 1.314 89 I HN 0.649 nan 8.210 nan 0.000 0.445 90 c N 3.915 122.402 118.600 -0.187 0.000 2.351 90 c HA 0.940 5.511 4.570 0.002 0.000 0.326 90 c C 0.175 174.098 174.090 -0.279 0.000 1.272 90 c CA -0.434 55.499 56.329 -0.661 0.000 1.650 90 c CB 0.295 42.166 42.510 -1.065 0.000 2.257 90 c HN 0.907 nan 8.230 nan 0.000 0.505 91 A N 4.925 127.578 122.820 -0.278 0.000 2.337 91 A HA 0.861 5.182 4.320 0.002 0.000 0.329 91 A C -0.799 176.801 177.584 0.025 0.000 1.146 91 A CA -0.654 51.255 52.037 -0.213 0.000 0.800 91 A CB 0.703 19.394 19.000 -0.515 0.000 1.220 91 A HN 1.033 nan 8.150 nan 0.000 0.472 92 L N 1.882 123.137 121.223 0.054 0.000 2.365 92 L HA 0.391 4.732 4.340 0.002 0.000 0.273 92 L C -0.510 176.258 176.870 -0.170 0.000 1.000 92 L CA -0.504 54.314 54.840 -0.037 0.000 0.819 92 L CB 1.869 43.845 42.059 -0.139 0.000 1.284 92 L HN 0.860 nan 8.230 nan 0.000 0.418 93 W N 3.890 124.841 121.300 -0.582 0.000 2.388 93 W HA 0.282 4.942 4.660 -0.001 0.000 0.308 93 W C -1.586 174.613 176.519 -0.534 0.000 1.263 93 W CA -0.241 56.647 57.345 -0.761 0.000 1.286 93 W CB 0.835 29.908 29.460 -0.645 0.000 1.294 93 W HN 0.333 nan 8.180 nan 0.000 0.493 94 F N 5.479 124.995 119.950 -0.723 0.000 2.453 94 F HA 0.063 4.590 4.527 0.001 0.000 0.358 94 F C 0.503 175.850 175.800 -0.755 0.000 1.129 94 F CA -0.589 57.112 58.000 -0.498 0.000 1.200 94 F CB 0.238 39.064 39.000 -0.290 0.000 1.431 94 F HN 0.335 nan 8.300 nan 0.000 0.503 95 S N 2.664 117.934 115.700 -0.717 0.000 4.617 95 S HA -0.323 4.148 4.470 0.002 0.000 0.411 95 S C 0.952 175.231 174.600 -0.535 0.000 0.799 95 S CA 0.769 58.682 58.200 -0.479 0.000 1.231 95 S CB -0.657 62.476 63.200 -0.112 0.000 2.302 95 S HN 1.199 nan 8.310 nan 0.000 0.325 96 N N 0.910 119.314 118.700 -0.494 0.000 2.962 96 N HA -0.348 4.393 4.740 0.002 0.000 0.206 96 N C -0.267 174.945 175.510 -0.496 0.000 0.907 96 N CA 1.782 54.682 53.050 -0.250 0.000 1.029 96 N CB -1.547 36.880 38.487 -0.100 0.000 1.009 96 N HN 1.549 nan 8.380 nan 0.000 0.587 97 Q N -1.008 118.074 119.800 -1.196 0.000 2.702 97 Q HA 0.579 4.920 4.340 0.002 0.000 0.289 97 Q C -1.697 173.862 176.000 -0.735 0.000 0.923 97 Q CA -0.904 54.491 55.803 -0.681 0.000 0.787 97 Q CB 0.464 29.070 28.738 -0.219 0.000 1.476 97 Q HN 0.026 nan 8.270 nan 0.000 0.402 98 F N 0.730 120.572 119.950 -0.181 0.000 2.399 98 F HA 0.624 5.151 4.527 0.000 0.000 0.328 98 F C -0.047 175.627 175.800 -0.211 0.000 1.084 98 F CA -0.596 57.309 58.000 -0.157 0.000 1.053 98 F CB 1.423 40.268 39.000 -0.258 0.000 1.209 98 F HN 0.372 nan 8.300 nan 0.000 0.502 99 I N 3.417 123.984 120.570 -0.005 0.000 2.447 99 I HA 0.251 4.422 4.170 0.002 0.000 0.287 99 I C -1.169 174.910 176.117 -0.063 0.000 1.023 99 I CA -0.563 60.756 61.300 0.032 0.000 1.083 99 I CB 1.386 39.453 38.000 0.111 0.000 1.245 99 I HN 0.320 nan 8.210 nan 0.000 0.434 100 F N 3.377 123.386 119.950 0.098 0.000 2.385 100 F HA 0.531 5.058 4.527 0.000 0.000 0.336 100 F C 1.291 177.107 175.800 0.027 0.000 1.100 100 F CA -0.289 57.739 58.000 0.046 0.000 1.116 100 F CB 1.247 40.250 39.000 0.006 0.000 1.166 100 F HN 0.419 nan 8.300 nan 0.000 0.511 101 G N 0.850 109.766 108.800 0.193 0.000 2.606 101 G HA2 0.236 4.197 3.960 0.002 0.000 0.252 101 G HA3 0.236 4.197 3.960 0.002 0.000 0.252 101 G C 0.606 175.594 174.900 0.147 0.000 1.206 101 G CA -0.554 44.621 45.100 0.124 0.000 0.861 101 G HN 0.688 nan 8.290 nan 0.000 0.561 102 S N -0.384 115.384 115.700 0.113 0.000 2.383 102 S HA 0.268 4.739 4.470 0.002 0.000 0.227 102 S C 1.190 175.859 174.600 0.115 0.000 1.026 102 S CA 1.137 59.398 58.200 0.102 0.000 0.981 102 S CB -0.402 62.847 63.200 0.081 0.000 0.818 102 S HN 1.849 nan 8.310 nan 0.000 0.472 103 G N -0.447 108.436 108.800 0.138 0.000 2.402 103 G HA2 0.187 4.148 3.960 0.002 0.000 0.666 103 G HA3 0.187 4.148 3.960 0.002 0.000 0.666 103 G C -1.036 173.971 174.900 0.178 0.000 1.402 103 G CA -0.903 44.297 45.100 0.166 0.000 0.920 103 G HN 0.040 nan 8.290 nan 0.000 0.651 104 T N 1.662 116.358 114.554 0.236 0.000 2.892 104 T HA 0.447 4.798 4.350 0.002 0.000 0.311 104 T C 0.109 174.964 174.700 0.257 0.000 1.033 104 T CA -0.669 61.572 62.100 0.235 0.000 0.991 104 T CB 0.973 70.003 68.868 0.270 0.000 0.981 104 T HN 0.597 nan 8.240 nan 0.000 0.457 105 K N 2.674 123.180 120.400 0.177 0.000 2.171 105 K HA 0.363 4.684 4.320 0.002 0.000 0.274 105 K C -0.276 176.426 176.600 0.169 0.000 1.110 105 K CA -0.487 55.893 56.287 0.156 0.000 0.952 105 K CB 0.326 32.886 32.500 0.099 0.000 1.309 105 K HN 0.276 nan 8.250 nan 0.000 0.414 106 V N 3.484 123.545 119.914 0.245 0.000 2.427 106 V HA 0.046 4.167 4.120 0.002 0.000 0.268 106 V C 0.167 176.361 176.094 0.166 0.000 1.046 106 V CA -0.302 62.117 62.300 0.198 0.000 0.970 106 V CB 0.922 32.873 31.823 0.213 0.000 1.001 106 V HN 0.718 nan 8.190 nan 0.000 0.476 107 T N 4.318 118.941 114.554 0.115 0.000 2.853 107 T HA 0.571 4.922 4.350 0.002 0.000 0.317 107 T C -0.078 174.681 174.700 0.099 0.000 1.059 107 T CA -0.482 61.680 62.100 0.103 0.000 0.954 107 T CB 0.965 69.879 68.868 0.077 0.000 0.994 107 T HN 0.248 nan 8.240 nan 0.000 0.479 114 S N 0.114 115.987 115.700 0.289 0.000 2.678 114 S HA 0.266 4.737 4.470 0.002 0.000 0.290 114 S C -1.896 172.885 174.600 0.302 0.000 1.047 114 S CA -0.411 57.934 58.200 0.241 0.000 0.851 114 S CB 1.260 64.571 63.200 0.185 0.000 1.058 114 S HN 0.521 nan 8.310 nan 0.000 0.451 115 S N 3.235 119.070 115.700 0.226 0.000 2.554 115 S HA 0.736 5.207 4.470 0.002 0.000 0.278 115 S C -2.470 172.192 174.600 0.103 0.000 1.242 115 S CA -1.404 56.929 58.200 0.223 0.000 1.051 115 S CB 0.812 64.129 63.200 0.196 0.000 0.986 115 S HN 0.609 nan 8.310 nan 0.000 0.502 116 P HA 0.232 nan 4.420 nan 0.000 0.274 116 P C -1.200 176.108 177.300 0.012 0.000 1.231 116 P CA -0.465 62.643 63.100 0.014 0.000 0.790 116 P CB 0.741 32.337 31.700 -0.174 0.000 0.951 117 S N 0.842 116.560 115.700 0.030 0.000 2.433 117 S HA 0.366 4.837 4.470 0.002 0.000 0.310 117 S C 0.045 174.632 174.600 -0.022 0.000 1.097 117 S CA -0.627 57.577 58.200 0.007 0.000 1.103 117 S CB 0.817 64.032 63.200 0.026 0.000 0.992 117 S HN 0.192 nan 8.310 nan 0.000 0.469 118 V N 3.317 123.198 119.914 -0.056 0.000 2.539 118 V HA 0.562 4.683 4.120 0.002 0.000 0.292 118 V C 0.082 176.128 176.094 -0.080 0.000 1.045 118 V CA -0.474 61.773 62.300 -0.088 0.000 0.945 118 V CB 1.784 33.528 31.823 -0.131 0.000 0.993 118 V HN 0.893 nan 8.190 nan 0.000 0.464 119 T N 5.822 120.328 114.554 -0.080 0.000 2.930 119 T HA 0.488 4.839 4.350 0.002 0.000 0.313 119 T C -0.542 174.081 174.700 -0.129 0.000 1.019 119 T CA -0.356 61.672 62.100 -0.120 0.000 1.004 119 T CB 0.535 69.357 68.868 -0.077 0.000 0.987 119 T HN 0.286 nan 8.240 nan 0.000 0.456 120 L N 3.100 124.223 121.223 -0.167 0.000 2.379 120 L HA 0.666 5.007 4.340 0.002 0.000 0.269 120 L C -0.800 175.958 176.870 -0.187 0.000 1.084 120 L CA -0.668 54.134 54.840 -0.063 0.000 0.802 120 L CB 1.021 43.086 42.059 0.010 0.000 1.175 120 L HN 0.553 nan 8.230 nan 0.000 0.448 121 F N 2.198 122.193 119.950 0.075 0.000 2.561 121 F HA 0.447 4.975 4.527 0.002 0.000 0.313 121 F C -2.076 173.715 175.800 -0.014 0.000 1.126 121 F CA -1.737 56.286 58.000 0.039 0.000 0.918 121 F CB 2.208 41.226 39.000 0.029 0.000 1.199 121 F HN 0.253 nan 8.300 nan 0.000 0.444 122 P HA 0.239 nan 4.420 nan 0.000 0.281 122 P C -2.705 174.466 177.300 -0.214 0.000 1.249 122 P CA -1.556 61.480 63.100 -0.108 0.000 0.810 122 P CB 0.532 32.290 31.700 0.096 0.000 1.008 123 P HA -0.039 nan 4.420 nan 0.000 0.266 123 P C 0.313 177.482 177.300 -0.219 0.000 1.193 123 P CA 0.313 63.169 63.100 -0.407 0.000 0.770 123 P CB 0.335 31.654 31.700 -0.635 0.000 0.836 124 S N 1.232 116.840 115.700 -0.152 0.000 2.585 124 S HA 0.104 4.575 4.470 0.002 0.000 0.273 124 S C 1.572 176.131 174.600 -0.068 0.000 1.339 124 S CA -0.263 57.885 58.200 -0.088 0.000 1.028 124 S CB 0.037 63.184 63.200 -0.088 0.000 0.906 124 S HN 0.412 nan 8.310 nan 0.000 0.528 125 S N 3.488 119.172 115.700 -0.026 0.000 2.356 125 S HA -0.131 4.340 4.470 0.002 0.000 0.223 125 S C 1.555 176.147 174.600 -0.014 0.000 1.032 125 S CA 1.530 59.728 58.200 -0.003 0.000 1.005 125 S CB -0.562 62.648 63.200 0.017 0.000 0.867 125 S HN 0.857 nan 8.310 nan 0.000 0.449 126 E N 0.844 121.029 120.200 -0.024 0.000 2.265 126 E HA -0.137 4.214 4.350 0.002 0.000 0.196 126 E C 2.049 178.627 176.600 -0.038 0.000 0.996 126 E CA 0.812 57.196 56.400 -0.027 0.000 0.832 126 E CB -0.020 29.662 29.700 -0.031 0.000 0.756 126 E HN 0.617 nan 8.360 nan 0.000 0.491 127 E N 0.293 120.459 120.200 -0.055 0.000 2.140 127 E HA -0.058 4.293 4.350 0.002 0.000 0.191 127 E C 1.940 178.504 176.600 -0.059 0.000 0.973 127 E CA 0.130 56.488 56.400 -0.070 0.000 0.829 127 E CB 0.174 29.812 29.700 -0.104 0.000 0.781 127 E HN 0.222 nan 8.360 nan 0.000 0.466 128 L N 1.339 122.532 121.223 -0.050 0.000 2.046 128 L HA -0.162 4.179 4.340 0.002 0.000 0.208 128 L C 2.699 179.572 176.870 0.006 0.000 1.077 128 L CA 1.264 56.095 54.840 -0.015 0.000 0.747 128 L CB -0.407 41.667 42.059 0.025 0.000 0.896 128 L HN 0.274 nan 8.230 nan 0.000 0.432 129 E N 0.223 120.424 120.200 0.002 0.000 2.219 129 E HA -0.239 4.112 4.350 0.002 0.000 0.198 129 E C 1.359 177.957 176.600 -0.003 0.000 0.998 129 E CA 1.731 58.134 56.400 0.004 0.000 0.818 129 E CB 0.066 29.766 29.700 0.000 0.000 0.741 129 E HN 0.528 nan 8.360 nan 0.000 0.477 130 T N -2.277 112.269 114.554 -0.014 0.000 3.278 130 T HA 0.172 4.523 4.350 0.002 0.000 0.251 130 T C 0.264 174.955 174.700 -0.015 0.000 1.039 130 T CA 0.345 62.434 62.100 -0.018 0.000 0.935 130 T CB -0.502 68.348 68.868 -0.030 0.000 1.034 130 T HN 0.291 nan 8.240 nan 0.000 0.575 131 N N 0.208 118.906 118.700 -0.004 0.000 2.753 131 N HA -0.145 4.596 4.740 0.002 0.000 0.251 131 N C -0.576 174.931 175.510 -0.004 0.000 1.097 131 N CA 0.937 53.990 53.050 0.005 0.000 0.786 131 N CB -0.395 38.095 38.487 0.004 0.000 1.137 131 N HN 0.361 nan 8.380 nan 0.000 0.566 132 K N 0.020 120.405 120.400 -0.025 0.000 2.350 132 K HA 0.885 5.206 4.320 0.002 0.000 0.241 132 K C -0.862 175.688 176.600 -0.084 0.000 0.994 132 K CA -0.520 55.738 56.287 -0.049 0.000 0.839 132 K CB 2.205 34.667 32.500 -0.064 0.000 1.244 132 K HN 0.054 nan 8.250 nan 0.000 0.443 133 A N 1.016 123.760 122.820 -0.126 0.000 2.509 133 A HA 0.430 4.751 4.320 0.002 0.000 0.282 133 A C -1.119 176.304 177.584 -0.269 0.000 1.054 133 A CA -0.589 51.310 52.037 -0.230 0.000 0.820 133 A CB 0.847 19.677 19.000 -0.284 0.000 1.333 133 A HN 0.431 nan 8.150 nan 0.000 0.409 134 T N 4.212 118.608 114.554 -0.263 0.000 2.756 134 T HA 0.471 4.822 4.350 0.002 0.000 0.290 134 T C -0.150 174.417 174.700 -0.220 0.000 0.985 134 T CA -0.387 61.577 62.100 -0.227 0.000 0.955 134 T CB 0.544 69.305 68.868 -0.177 0.000 0.930 134 T HN 0.458 nan 8.240 nan 0.000 0.451 135 L N 4.269 125.347 121.223 -0.241 0.000 2.290 135 L HA 0.462 4.803 4.340 0.002 0.000 0.284 135 L C -0.081 176.870 176.870 0.136 0.000 1.078 135 L CA -0.323 54.445 54.840 -0.119 0.000 0.815 135 L CB 1.214 43.165 42.059 -0.181 0.000 1.162 135 L HN 0.405 nan 8.230 nan 0.000 0.435 136 V N 3.399 123.476 119.914 0.273 0.000 2.384 136 V HA 0.260 4.381 4.120 0.002 0.000 0.287 136 V C -0.082 176.227 176.094 0.358 0.000 1.020 136 V CA -0.623 61.889 62.300 0.353 0.000 0.850 136 V CB 1.985 34.008 31.823 0.334 0.000 0.987 136 V HN 0.916 nan 8.190 nan 0.000 0.436 137 c N 6.057 124.827 118.600 0.284 0.000 2.264 137 c HA 0.666 5.237 4.570 0.002 0.000 0.322 137 c C 0.762 174.864 174.090 0.021 0.000 1.210 137 c CA -0.398 55.997 56.329 0.111 0.000 1.539 137 c CB -0.283 42.178 42.510 -0.081 0.000 2.167 137 c HN 0.979 nan 8.230 nan 0.000 0.463 138 T N 4.078 118.667 114.554 0.058 0.000 2.733 138 T HA 0.622 4.973 4.350 0.002 0.000 0.294 138 T C -0.478 174.232 174.700 0.017 0.000 0.956 138 T CA -0.417 61.712 62.100 0.049 0.000 0.987 138 T CB 0.366 69.312 68.868 0.129 0.000 0.920 138 T HN 0.500 nan 8.240 nan 0.000 0.470 139 I N 4.369 124.943 120.570 0.007 0.000 2.304 139 I HA 0.385 4.556 4.170 0.002 0.000 0.291 139 I C 0.929 177.168 176.117 0.203 0.000 1.018 139 I CA -0.215 61.085 61.300 0.001 0.000 1.260 139 I CB 1.283 39.163 38.000 -0.201 0.000 1.390 139 I HN 0.838 nan 8.210 nan 0.000 0.475 140 T N 0.349 115.017 114.554 0.191 0.000 2.926 140 T HA 0.457 4.808 4.350 0.002 0.000 0.289 140 T C -0.195 174.660 174.700 0.257 0.000 1.054 140 T CA -0.800 61.433 62.100 0.221 0.000 1.015 140 T CB 1.375 70.308 68.868 0.109 0.000 1.167 140 T HN 0.505 nan 8.240 nan 0.000 0.526 141 D N 0.106 120.595 120.400 0.149 0.000 2.751 141 D HA -0.128 4.513 4.640 0.002 0.000 0.233 141 D C -0.473 175.932 176.300 0.175 0.000 1.149 141 D CA 1.037 55.103 54.000 0.110 0.000 0.682 141 D CB -1.710 39.142 40.800 0.087 0.000 1.068 141 D HN 0.581 nan 8.370 nan 0.000 0.429 142 F N -1.347 118.614 119.950 0.020 0.000 2.458 142 F HA 0.744 5.272 4.527 0.002 0.000 0.330 142 F C -0.539 175.366 175.800 0.176 0.000 1.082 142 F CA -1.516 56.434 58.000 -0.084 0.000 0.995 142 F CB 1.299 40.056 39.000 -0.405 0.000 1.170 142 F HN -0.108 nan 8.300 nan 0.000 0.478 143 Y N 3.163 123.571 120.300 0.180 0.000 2.390 143 Y HA 0.453 5.004 4.550 0.002 0.000 0.324 143 Y C -2.967 173.161 175.900 0.380 0.000 1.151 143 Y CA -2.820 55.447 58.100 0.279 0.000 1.053 143 Y CB 2.338 40.929 38.460 0.218 0.000 1.277 143 Y HN 0.550 nan 8.280 nan 0.000 0.432 144 P HA 0.192 nan 4.420 nan 0.000 0.274 144 P C 0.016 177.141 177.300 -0.292 0.000 1.231 144 P CA -0.106 62.956 63.100 -0.064 0.000 0.790 144 P CB 1.076 32.777 31.700 0.002 0.000 0.951 145 G N 0.691 108.626 108.800 -1.442 0.000 2.690 145 G HA2 0.362 4.323 3.960 0.002 0.000 0.294 145 G HA3 0.362 4.323 3.960 0.002 0.000 0.294 145 G C -0.481 174.181 174.900 -0.397 0.000 0.793 145 G CA -0.029 44.236 45.100 -1.391 0.000 1.818 145 G HN 0.475 nan 8.290 nan 0.000 0.515 146 V N 4.107 124.056 119.914 0.058 0.000 2.735 146 V HA 0.479 4.600 4.120 0.002 0.000 0.276 146 V C -0.572 175.578 176.094 0.093 0.000 1.083 146 V CA -0.423 61.898 62.300 0.035 0.000 0.923 146 V CB 1.312 33.113 31.823 -0.037 0.000 1.053 146 V HN 0.907 nan 8.190 nan 0.000 0.471 147 V N 3.003 122.908 119.914 -0.016 0.000 3.141 147 V HA 0.898 5.019 4.120 0.002 0.000 0.312 147 V C -0.282 175.753 176.094 -0.098 0.000 1.157 147 V CA -0.564 61.670 62.300 -0.110 0.000 1.041 147 V CB 2.314 33.900 31.823 -0.396 0.000 1.071 147 V HN 0.710 nan 8.190 nan 0.000 0.441 148 T N 2.006 116.498 114.554 -0.103 0.000 3.009 148 T HA 0.459 4.810 4.350 0.002 0.000 0.346 148 T C -0.525 174.120 174.700 -0.093 0.000 1.092 148 T CA -0.138 61.919 62.100 -0.073 0.000 1.080 148 T CB 0.833 69.670 68.868 -0.051 0.000 1.037 148 T HN 1.371 nan 8.240 nan 0.000 0.487 149 V N 2.013 121.870 119.914 -0.094 0.000 2.406 149 V HA 0.579 4.700 4.120 0.002 0.000 0.272 149 V C -0.702 175.365 176.094 -0.045 0.000 1.043 149 V CA -0.207 62.019 62.300 -0.123 0.000 0.915 149 V CB 0.899 32.627 31.823 -0.158 0.000 0.988 149 V HN 0.667 nan 8.190 nan 0.000 0.466 150 D N 4.466 124.814 120.400 -0.086 0.000 2.374 150 D HA 0.513 5.154 4.640 0.002 0.000 0.239 150 D C -1.098 175.171 176.300 -0.051 0.000 0.991 150 D CA -0.012 54.003 54.000 0.024 0.000 0.960 150 D CB 2.059 42.869 40.800 0.016 0.000 1.284 150 D HN 0.683 nan 8.370 nan 0.000 0.512 151 W N 0.313 121.617 121.300 0.007 0.000 2.820 151 W HA 0.453 5.114 4.660 0.002 0.000 0.350 151 W C -0.090 176.443 176.519 0.023 0.000 1.116 151 W CA -0.543 56.817 57.345 0.026 0.000 1.146 151 W CB 1.589 31.076 29.460 0.046 0.000 1.433 151 W HN -0.119 nan 8.180 nan 0.000 0.561 152 K N 1.246 121.828 120.400 0.304 0.000 2.550 152 K HA 0.543 4.864 4.320 0.002 0.000 0.252 152 K C -1.774 174.899 176.600 0.122 0.000 0.943 152 K CA -0.891 55.486 56.287 0.150 0.000 0.806 152 K CB 2.547 35.082 32.500 0.059 0.000 1.289 152 K HN 0.150 nan 8.250 nan 0.000 0.435 153 V N 2.261 122.166 119.914 -0.015 0.000 2.448 153 V HA 0.145 4.266 4.120 0.002 0.000 0.295 153 V C 0.001 175.943 176.094 -0.253 0.000 1.025 153 V CA -0.379 61.760 62.300 -0.270 0.000 0.859 153 V CB 1.257 32.773 31.823 -0.511 0.000 0.988 153 V HN 0.936 nan 8.190 nan 0.000 0.431 154 D N 3.678 123.924 120.400 -0.258 0.000 3.070 154 D HA -0.204 4.437 4.640 0.002 0.000 0.220 154 D C 1.306 177.566 176.300 -0.068 0.000 1.176 154 D CA 2.233 56.154 54.000 -0.132 0.000 0.924 154 D CB -0.982 39.774 40.800 -0.073 0.000 1.124 154 D HN 1.393 nan 8.370 nan 0.000 0.411 155 G N -2.273 106.493 108.800 -0.056 0.000 2.213 155 G HA2 -0.262 3.700 3.960 0.002 0.000 0.226 155 G HA3 -0.262 3.700 3.960 0.002 0.000 0.226 155 G C 0.413 175.306 174.900 -0.012 0.000 0.992 155 G CA 0.158 45.243 45.100 -0.025 0.000 0.632 155 G HN 0.464 nan 8.290 nan 0.000 0.511 156 T N 3.702 118.245 114.554 -0.018 0.000 2.743 156 T HA 0.532 4.883 4.350 0.002 0.000 0.293 156 T C -2.319 172.391 174.700 0.018 0.000 0.945 156 T CA -0.790 61.310 62.100 0.001 0.000 1.030 156 T CB 1.953 70.821 68.868 0.001 0.000 0.912 156 T HN 0.062 nan 8.240 nan 0.000 0.483 157 P HA 0.137 nan 4.420 nan 0.000 0.265 157 P C -0.762 176.580 177.300 0.071 0.000 1.193 157 P CA -0.250 62.887 63.100 0.060 0.000 0.765 157 P CB 0.397 32.125 31.700 0.048 0.000 0.823 158 V N 2.043 122.023 119.914 0.110 0.000 2.630 158 V HA 0.437 4.558 4.120 0.002 0.000 0.305 158 V C 0.874 177.023 176.094 0.091 0.000 1.046 158 V CA -0.266 62.091 62.300 0.095 0.000 0.934 158 V CB 1.384 33.272 31.823 0.108 0.000 1.003 158 V HN 0.610 nan 8.190 nan 0.000 0.451 159 T N -0.008 114.580 114.554 0.058 0.000 3.182 159 T HA 0.076 4.427 4.350 0.002 0.000 0.244 159 T C 0.627 175.345 174.700 0.029 0.000 0.981 159 T CA -0.064 62.066 62.100 0.050 0.000 1.182 159 T CB -0.003 68.889 68.868 0.041 0.000 1.043 159 T HN 0.753 nan 8.240 nan 0.000 0.424 160 Q N 2.095 121.906 119.800 0.018 0.000 2.286 160 Q HA 0.508 4.849 4.340 0.002 0.000 0.257 160 Q C 0.790 176.777 176.000 -0.023 0.000 0.941 160 Q CA 0.352 56.157 55.803 0.003 0.000 0.912 160 Q CB 1.236 29.979 28.738 0.008 0.000 1.192 160 Q HN 0.647 nan 8.270 nan 0.000 0.410 161 G N 0.852 109.629 108.800 -0.038 0.000 2.391 161 G HA2 -0.206 3.755 3.960 0.002 0.000 0.204 161 G HA3 -0.206 3.755 3.960 0.002 0.000 0.204 161 G C 0.381 175.211 174.900 -0.117 0.000 1.012 161 G CA 0.009 45.062 45.100 -0.080 0.000 0.651 161 G HN 0.999 nan 8.290 nan 0.000 0.494 162 M N 0.504 120.034 119.600 -0.117 0.000 2.219 162 M HA 0.786 5.267 4.480 0.002 0.000 0.353 162 M C 0.104 176.412 176.300 0.012 0.000 1.304 162 M CA 0.544 55.773 55.300 -0.118 0.000 1.115 162 M CB 0.144 32.727 32.600 -0.028 0.000 1.664 162 M HN 0.361 nan 8.290 nan 0.000 0.459 163 E N 1.798 122.041 120.200 0.072 0.000 2.279 163 E HA 0.602 4.953 4.350 0.002 0.000 0.252 163 E C -1.080 175.608 176.600 0.147 0.000 0.894 163 E CA -0.165 56.317 56.400 0.136 0.000 0.785 163 E CB 1.718 31.539 29.700 0.201 0.000 1.237 163 E HN 0.845 nan 8.360 nan 0.000 0.418 164 T N 2.350 116.964 114.554 0.099 0.000 2.823 164 T HA 0.477 4.829 4.350 0.002 0.000 0.279 164 T C 0.071 174.802 174.700 0.053 0.000 0.998 164 T CA -0.797 61.333 62.100 0.050 0.000 0.994 164 T CB 1.217 70.115 68.868 0.052 0.000 0.960 164 T HN 0.535 nan 8.240 nan 0.000 0.448 165 T N 1.321 115.896 114.554 0.034 0.000 2.824 165 T HA 0.499 4.850 4.350 0.002 0.000 0.277 165 T C 0.110 174.843 174.700 0.055 0.000 0.975 165 T CA -0.906 61.230 62.100 0.060 0.000 0.966 165 T CB 0.519 69.430 68.868 0.071 0.000 1.054 165 T HN 0.298 nan 8.240 nan 0.000 0.533 166 Q N 1.388 121.223 119.800 0.059 0.000 2.293 166 Q HA 0.393 4.734 4.340 0.002 0.000 0.251 166 Q C -2.448 173.604 176.000 0.086 0.000 0.930 166 Q CA -1.756 54.082 55.803 0.058 0.000 0.893 166 Q CB 0.473 29.236 28.738 0.042 0.000 1.215 166 Q HN 0.481 nan 8.270 nan 0.000 0.425 167 P HA 0.101 nan 4.420 nan 0.000 0.270 167 P C -1.092 176.297 177.300 0.148 0.000 1.242 167 P CA 0.109 63.315 63.100 0.176 0.000 0.768 167 P CB 0.875 32.670 31.700 0.158 0.000 0.820 168 S N 3.001 118.772 115.700 0.119 0.000 2.525 168 S HA 0.276 4.747 4.470 0.002 0.000 0.278 168 S C 0.194 174.792 174.600 -0.004 0.000 1.234 168 S CA -0.530 57.701 58.200 0.053 0.000 1.058 168 S CB 0.517 63.725 63.200 0.013 0.000 0.983 168 S HN 0.208 nan 8.310 nan 0.000 0.495 169 K N 3.352 123.689 120.400 -0.105 0.000 2.292 169 K HA 0.115 4.436 4.320 0.002 0.000 0.290 169 K C -0.030 176.393 176.600 -0.294 0.000 1.083 169 K CA 0.097 56.124 56.287 -0.434 0.000 0.918 169 K CB 0.024 32.254 32.500 -0.449 0.000 1.089 169 K HN 0.521 nan 8.250 nan 0.000 0.473 170 Q N 2.032 121.658 119.800 -0.290 0.000 2.421 170 Q HA 0.005 4.346 4.340 0.002 0.000 0.255 170 Q C 1.199 177.094 176.000 -0.174 0.000 1.013 170 Q CA 0.343 56.043 55.803 -0.172 0.000 0.895 170 Q CB 0.836 29.494 28.738 -0.133 0.000 1.271 170 Q HN 0.894 nan 8.270 nan 0.000 0.460 171 S N 1.749 117.381 115.700 -0.114 0.000 2.400 171 S HA -0.284 4.187 4.470 0.002 0.000 0.234 171 S C 1.209 175.755 174.600 -0.090 0.000 1.049 171 S CA 1.853 59.997 58.200 -0.093 0.000 1.039 171 S CB -0.609 62.554 63.200 -0.061 0.000 0.856 171 S HN 0.854 nan 8.310 nan 0.000 0.465 172 N N 1.864 120.513 118.700 -0.084 0.000 2.680 172 N HA -0.081 4.660 4.740 0.002 0.000 0.197 172 N C 0.075 175.552 175.510 -0.056 0.000 1.288 172 N CA 0.795 53.808 53.050 -0.062 0.000 0.924 172 N CB -1.611 36.847 38.487 -0.048 0.000 1.025 172 N HN 0.609 nan 8.380 nan 0.000 0.447 173 N N -1.076 117.567 118.700 -0.094 0.000 2.727 173 N HA -0.198 4.543 4.740 0.002 0.000 0.251 173 N C -1.409 174.148 175.510 0.079 0.000 1.040 173 N CA 0.916 53.947 53.050 -0.031 0.000 0.712 173 N CB -0.619 37.910 38.487 0.069 0.000 0.912 173 N HN 0.560 nan 8.380 nan 0.000 0.545 174 K N -0.309 119.960 120.400 -0.217 0.000 2.555 174 K HA 0.450 4.771 4.320 0.002 0.000 0.279 174 K C -1.240 175.012 176.600 -0.580 0.000 0.986 174 K CA -0.693 55.499 56.287 -0.158 0.000 0.880 174 K CB 1.252 33.733 32.500 -0.032 0.000 1.474 174 K HN 0.016 nan 8.250 nan 0.000 0.433 175 Y N 0.433 120.381 120.300 -0.587 0.000 2.650 175 Y HA 0.658 5.208 4.550 0.002 0.000 0.331 175 Y C 0.114 175.515 175.900 -0.832 0.000 1.082 175 Y CA -1.122 56.499 58.100 -0.798 0.000 1.171 175 Y CB 1.531 39.348 38.460 -1.071 0.000 1.326 175 Y HN 0.537 nan 8.280 nan 0.000 0.513 176 M N 0.480 119.943 119.600 -0.227 0.000 2.578 176 M HA 0.990 5.471 4.480 0.002 0.000 0.276 176 M C -1.793 174.705 176.300 0.330 0.000 1.245 176 M CA -0.784 54.634 55.300 0.195 0.000 0.871 176 M CB 2.864 35.517 32.600 0.088 0.000 1.722 176 M HN 0.741 nan 8.290 nan 0.000 0.473 177 A N 0.807 123.821 122.820 0.324 0.000 2.564 177 A HA 0.947 5.268 4.320 0.002 0.000 0.291 177 A C -1.449 176.169 177.584 0.056 0.000 1.102 177 A CA -0.161 51.982 52.037 0.178 0.000 0.660 177 A CB 1.470 20.583 19.000 0.188 0.000 1.283 177 A HN 1.539 nan 8.150 nan 0.000 0.430 178 S N -0.252 115.427 115.700 -0.036 0.000 2.614 178 S HA 0.720 5.191 4.470 0.002 0.000 0.275 178 S C -0.657 173.716 174.600 -0.378 0.000 1.161 178 S CA -0.071 58.018 58.200 -0.184 0.000 0.969 178 S CB 1.294 64.383 63.200 -0.184 0.000 1.059 178 S HN 1.670 nan 8.310 nan 0.000 0.482 179 S N 1.592 117.099 115.700 -0.321 0.000 2.638 179 S HA 0.856 5.327 4.470 0.002 0.000 0.298 179 S C -1.679 172.721 174.600 -0.332 0.000 1.111 179 S CA -0.415 57.673 58.200 -0.186 0.000 1.027 179 S CB 0.479 63.803 63.200 0.206 0.000 1.064 179 S HN 0.636 nan 8.310 nan 0.000 0.525 180 Y N 1.465 121.871 120.300 0.176 0.000 2.524 180 Y HA 0.662 5.213 4.550 0.002 0.000 0.347 180 Y C -0.720 174.975 175.900 -0.341 0.000 1.005 180 Y CA -1.078 57.007 58.100 -0.024 0.000 1.025 180 Y CB 1.643 40.070 38.460 -0.054 0.000 1.275 180 Y HN 0.506 nan 8.280 nan 0.000 0.460 181 L N 2.852 123.795 121.223 -0.467 0.000 2.372 181 L HA 0.614 4.955 4.340 0.002 0.000 0.273 181 L C -0.730 175.905 176.870 -0.391 0.000 0.989 181 L CA -0.517 53.892 54.840 -0.718 0.000 0.841 181 L CB 1.152 42.387 42.059 -1.373 0.000 1.225 181 L HN 0.677 nan 8.230 nan 0.000 0.414 182 T N 5.706 120.115 114.554 -0.242 0.000 2.727 182 T HA 0.630 4.981 4.350 0.002 0.000 0.298 182 T C 0.223 174.836 174.700 -0.145 0.000 0.942 182 T CA -0.317 61.678 62.100 -0.175 0.000 0.997 182 T CB 0.327 69.119 68.868 -0.126 0.000 0.917 182 T HN 0.475 nan 8.240 nan 0.000 0.487 183 L N 2.158 123.297 121.223 -0.140 0.000 2.260 183 L HA 0.706 5.047 4.340 0.002 0.000 0.265 183 L C 0.783 177.633 176.870 -0.033 0.000 1.015 183 L CA -1.322 53.481 54.840 -0.062 0.000 0.826 183 L CB 1.698 43.728 42.059 -0.049 0.000 1.373 183 L HN 0.620 nan 8.230 nan 0.000 0.450 184 T N -2.673 111.898 114.554 0.029 0.000 2.943 184 T HA 0.489 4.841 4.350 0.002 0.000 0.284 184 T C 0.924 175.673 174.700 0.082 0.000 1.015 184 T CA -0.152 61.968 62.100 0.035 0.000 1.042 184 T CB 1.743 70.635 68.868 0.041 0.000 1.055 184 T HN 0.628 nan 8.240 nan 0.000 0.500 185 A N 1.123 123.983 122.820 0.068 0.000 1.927 185 A HA -0.185 4.136 4.320 0.002 0.000 0.220 185 A C 2.421 180.104 177.584 0.166 0.000 1.185 185 A CA 2.182 54.290 52.037 0.117 0.000 0.639 185 A CB -0.932 18.114 19.000 0.077 0.000 0.820 185 A HN 0.900 nan 8.150 nan 0.000 0.451 186 R N -0.335 120.230 120.500 0.108 0.000 2.082 186 R HA -0.104 4.237 4.340 0.002 0.000 0.234 186 R C 2.359 178.726 176.300 0.111 0.000 1.136 186 R CA 2.082 58.234 56.100 0.086 0.000 0.935 186 R CB -0.778 29.553 30.300 0.051 0.000 0.842 186 R HN 0.431 nan 8.270 nan 0.000 0.430 187 A N 0.654 123.561 122.820 0.145 0.000 1.908 187 A HA -0.240 4.081 4.320 0.002 0.000 0.218 187 A C 2.212 180.036 177.584 0.401 0.000 1.181 187 A CA 1.607 53.774 52.037 0.216 0.000 0.627 187 A CB -1.417 17.735 19.000 0.254 0.000 0.818 187 A HN 0.776 nan 8.150 nan 0.000 0.445 188 W N 0.922 122.315 121.300 0.156 0.000 2.315 188 W HA -0.251 4.411 4.660 0.002 0.000 0.323 188 W C 1.776 178.451 176.519 0.261 0.000 1.233 188 W CA 2.041 59.481 57.345 0.158 0.000 1.267 188 W CB -0.301 29.159 29.460 0.001 0.000 1.160 188 W HN 0.540 nan 8.180 nan 0.000 0.474 189 E N -0.070 120.115 120.200 -0.024 0.000 2.150 189 E HA -0.257 4.095 4.350 0.002 0.000 0.193 189 E C 2.305 178.827 176.600 -0.131 0.000 0.985 189 E CA 1.042 57.318 56.400 -0.207 0.000 0.814 189 E CB -0.548 29.121 29.700 -0.052 0.000 0.752 189 E HN 0.256 nan 8.360 nan 0.000 0.466 190 R N 0.846 121.309 120.500 -0.062 0.000 2.127 190 R HA -0.109 4.232 4.340 0.002 0.000 0.238 190 R C 0.209 176.352 176.300 -0.261 0.000 1.134 190 R CA 1.138 57.135 56.100 -0.172 0.000 0.975 190 R CB -0.016 30.139 30.300 -0.241 0.000 0.865 190 R HN 0.268 nan 8.270 nan 0.000 0.447 191 H N -1.713 117.328 119.070 -0.049 0.000 2.530 191 H HA 0.223 4.780 4.556 0.002 0.000 0.342 191 H C 1.004 176.189 175.328 -0.239 0.000 1.312 191 H CA -0.376 55.566 56.048 -0.176 0.000 1.376 191 H CB 1.745 31.285 29.762 -0.369 0.000 1.692 191 H HN -0.077 nan 8.280 nan 0.000 0.622 192 S N -0.392 115.255 115.700 -0.089 0.000 2.346 192 S HA 0.021 4.492 4.470 0.002 0.000 0.204 192 S C 0.510 175.005 174.600 -0.175 0.000 1.008 192 S CA 0.443 58.570 58.200 -0.121 0.000 0.925 192 S CB 0.028 63.179 63.200 -0.082 0.000 0.903 192 S HN 0.684 nan 8.310 nan 0.000 0.537 193 S N -0.250 115.310 115.700 -0.234 0.000 2.689 193 S HA 0.744 5.215 4.470 0.002 0.000 0.306 193 S C -1.603 172.762 174.600 -0.392 0.000 1.104 193 S CA -0.685 57.411 58.200 -0.173 0.000 0.973 193 S CB 0.998 64.159 63.200 -0.066 0.000 1.121 193 S HN 0.346 nan 8.310 nan 0.000 0.523 194 Y N -0.130 120.259 120.300 0.148 0.000 2.332 194 Y HA 0.575 5.126 4.550 0.002 0.000 0.325 194 Y C -0.009 176.015 175.900 0.207 0.000 1.054 194 Y CA -0.570 57.674 58.100 0.239 0.000 1.119 194 Y CB 2.330 41.035 38.460 0.408 0.000 1.168 194 Y HN 0.764 nan 8.280 nan 0.000 0.439 195 S N 2.636 118.502 115.700 0.276 0.000 2.454 195 S HA 0.469 4.940 4.470 0.002 0.000 0.306 195 S C -1.040 173.481 174.600 -0.130 0.000 1.100 195 S CA -0.511 57.732 58.200 0.071 0.000 1.087 195 S CB 0.617 63.829 63.200 0.021 0.000 1.019 195 S HN 0.792 nan 8.310 nan 0.000 0.480 196 c N 6.683 125.029 118.600 -0.424 0.000 2.251 196 c HA 0.582 5.153 4.570 0.002 0.000 0.323 196 c C -0.120 173.651 174.090 -0.532 0.000 1.241 196 c CA -0.429 55.327 56.329 -0.955 0.000 1.601 196 c CB -0.347 41.537 42.510 -1.042 0.000 2.251 196 c HN 0.911 nan 8.230 nan 0.000 0.488 197 Q N 4.526 124.051 119.800 -0.458 0.000 2.274 197 Q HA 0.748 5.089 4.340 0.002 0.000 0.260 197 Q C -1.655 174.193 176.000 -0.254 0.000 0.974 197 Q CA -0.418 55.227 55.803 -0.263 0.000 0.876 197 Q CB 2.029 30.673 28.738 -0.157 0.000 1.297 197 Q HN 0.680 nan 8.270 nan 0.000 0.446 198 V N 2.414 122.213 119.914 -0.193 0.000 2.686 198 V HA 0.414 4.535 4.120 0.002 0.000 0.306 198 V C -0.732 175.294 176.094 -0.114 0.000 1.065 198 V CA -0.618 61.571 62.300 -0.184 0.000 0.894 198 V CB 2.341 34.021 31.823 -0.240 0.000 1.004 198 V HN 0.856 nan 8.190 nan 0.000 0.424 199 T N 4.187 118.683 114.554 -0.096 0.000 2.779 199 T HA 0.486 4.837 4.350 0.002 0.000 0.280 199 T C -0.855 173.823 174.700 -0.036 0.000 0.987 199 T CA -0.275 61.789 62.100 -0.059 0.000 0.966 199 T CB 0.333 69.164 68.868 -0.061 0.000 0.933 199 T HN 0.745 nan 8.240 nan 0.000 0.442 200 H N 3.263 122.225 119.070 -0.179 0.000 3.108 200 H HA 0.159 4.716 4.556 0.002 0.000 0.329 200 H C -0.587 174.512 175.328 -0.382 0.000 0.978 200 H CA -0.458 55.466 56.048 -0.208 0.000 1.413 200 H CB 0.708 30.388 29.762 -0.137 0.000 1.670 200 H HN 0.661 nan 8.280 nan 0.000 0.512 201 E N 3.719 123.544 120.200 -0.624 0.000 2.320 201 E HA -0.204 4.147 4.350 0.002 0.000 0.234 201 E C 1.031 177.333 176.600 -0.496 0.000 1.183 201 E CA 1.162 57.209 56.400 -0.588 0.000 0.713 201 E CB -1.855 27.427 29.700 -0.697 0.000 1.226 201 E HN 1.164 nan 8.360 nan 0.000 0.382 202 G N 0.144 108.760 108.800 -0.307 0.000 2.284 202 G HA2 -0.366 3.595 3.960 0.002 0.000 0.247 202 G HA3 -0.366 3.595 3.960 0.002 0.000 0.247 202 G C 0.037 174.891 174.900 -0.076 0.000 1.012 202 G CA 1.008 46.014 45.100 -0.157 0.000 0.618 202 G HN 0.806 nan 8.290 nan 0.000 0.521 203 H N 0.007 119.066 119.070 -0.018 0.000 2.489 203 H HA 0.790 5.347 4.556 0.002 0.000 0.343 203 H C -0.032 175.298 175.328 0.003 0.000 1.086 203 H CA -0.301 55.745 56.048 -0.003 0.000 1.198 203 H CB 1.183 30.950 29.762 0.008 0.000 1.490 203 H HN 0.117 nan 8.280 nan 0.000 0.504 204 T N 2.812 117.438 114.554 0.121 0.000 2.922 204 T HA 0.511 4.862 4.350 0.002 0.000 0.285 204 T C -0.279 174.452 174.700 0.052 0.000 1.005 204 T CA -0.690 61.442 62.100 0.052 0.000 1.061 204 T CB 1.178 70.051 68.868 0.009 0.000 1.007 204 T HN 0.470 nan 8.240 nan 0.000 0.502 205 V N 2.679 122.596 119.914 0.005 0.000 2.733 205 V HA 0.523 4.644 4.120 0.002 0.000 0.306 205 V C -0.642 175.411 176.094 -0.068 0.000 1.084 205 V CA -0.919 61.370 62.300 -0.018 0.000 0.905 205 V CB 1.883 33.699 31.823 -0.011 0.000 1.010 205 V HN 1.037 nan 8.190 nan 0.000 0.424 206 E N 3.113 123.272 120.200 -0.069 0.000 2.356 206 E HA 0.812 5.163 4.350 0.002 0.000 0.275 206 E C -1.341 175.208 176.600 -0.085 0.000 0.904 206 E CA -1.252 55.088 56.400 -0.099 0.000 0.757 206 E CB 3.229 32.873 29.700 -0.093 0.000 1.232 206 E HN 0.446 nan 8.360 nan 0.000 0.442 207 K N 1.041 121.376 120.400 -0.108 0.000 2.422 207 K HA 0.559 4.880 4.320 0.002 0.000 0.251 207 K C -1.493 175.072 176.600 -0.058 0.000 0.933 207 K CA -0.398 55.842 56.287 -0.078 0.000 0.798 207 K CB 2.412 34.858 32.500 -0.090 0.000 1.238 207 K HN 0.579 nan 8.250 nan 0.000 0.428 208 S N 1.830 117.526 115.700 -0.007 0.000 2.704 208 S HA 0.792 5.263 4.470 0.002 0.000 0.296 208 S C -1.652 173.008 174.600 0.099 0.000 1.138 208 S CA -0.816 57.416 58.200 0.054 0.000 0.875 208 S CB 1.055 64.282 63.200 0.046 0.000 1.151 208 S HN 0.527 nan 8.310 nan 0.000 0.500 209 L N -1.478 119.857 121.223 0.187 0.000 2.540 209 L HA 0.926 5.267 4.340 0.002 0.000 0.256 209 L C -0.568 176.459 176.870 0.262 0.000 1.001 209 L CA -0.571 54.404 54.840 0.225 0.000 0.843 209 L CB 1.174 43.406 42.059 0.289 0.000 1.436 209 L HN 0.536 nan 8.230 nan 0.000 0.410 210 S N 0.000 115.815 115.700 0.192 0.000 2.498 210 S HA 0.000 4.471 4.470 0.002 0.000 0.327 210 S CA 0.000 58.239 58.200 0.064 0.000 1.107 210 S CB 0.000 63.204 63.200 0.006 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517