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 1ykn_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.373 121.944 120.570 0.002 0.000 2.371 2 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 2 I C 0.294 176.413 176.117 0.002 0.000 1.028 2 I CA -0.224 61.077 61.300 0.002 0.000 1.345 2 I CB 0.361 38.363 38.000 0.003 0.000 1.407 2 I HN 0.251 nan 8.210 nan 0.000 0.501 3 E N 6.061 126.262 120.200 0.002 0.000 2.176 3 E HA 0.404 4.753 4.350 -0.000 0.000 0.267 3 E C -0.638 175.963 176.600 0.002 0.000 0.893 3 E CA -0.929 55.472 56.400 0.002 0.000 0.761 3 E CB 2.727 32.427 29.700 0.001 0.000 1.133 3 E HN 0.204 nan 8.360 nan 0.000 0.409 4 L N 1.663 122.888 121.223 0.002 0.000 2.472 4 L HA 0.370 4.710 4.340 -0.000 0.000 0.256 4 L C 0.373 177.244 176.870 0.002 0.000 1.111 4 L CA -0.687 54.155 54.840 0.002 0.000 0.800 4 L CB 0.261 42.322 42.059 0.003 0.000 1.286 4 L HN 0.471 nan 8.230 nan 0.000 0.479 5 L N 1.820 123.044 121.223 0.002 0.000 2.485 5 L HA 0.161 4.501 4.340 -0.000 0.000 0.275 5 L C -1.782 175.090 176.870 0.002 0.000 1.207 5 L CA -1.517 53.324 54.840 0.001 0.000 0.855 5 L CB -0.231 41.828 42.059 0.001 0.000 1.114 5 L HN 0.495 nan 8.230 nan 0.000 0.485 6 P HA 0.086 nan 4.420 nan 0.000 0.271 6 P C -0.543 176.759 177.300 0.004 0.000 1.218 6 P CA -0.514 62.588 63.100 0.002 0.000 0.780 6 P CB 0.528 32.228 31.700 0.001 0.000 0.901 7 E N 0.879 121.082 120.200 0.006 0.000 2.392 7 E HA 0.053 4.402 4.350 -0.000 0.000 0.264 7 E C -0.422 176.184 176.600 0.010 0.000 1.024 7 E CA -0.184 56.222 56.400 0.010 0.000 0.903 7 E CB 0.336 30.044 29.700 0.014 0.000 0.963 7 E HN 0.365 nan 8.360 nan 0.000 0.432 8 T N 5.869 120.430 114.554 0.011 0.000 2.933 8 T HA 0.060 4.410 4.350 -0.000 0.000 0.306 8 T C -2.146 172.564 174.700 0.016 0.000 1.045 8 T CA -0.717 61.389 62.100 0.011 0.000 1.143 8 T CB 0.334 69.208 68.868 0.010 0.000 1.003 8 T HN 0.401 nan 8.240 nan 0.000 0.540 9 P HA 0.273 nan 4.420 nan 0.000 0.278 9 P C -0.338 176.977 177.300 0.024 0.000 1.238 9 P CA -0.490 62.617 63.100 0.013 0.000 0.794 9 P CB 0.642 32.345 31.700 0.006 0.000 0.955 10 S N 1.885 117.605 115.700 0.034 0.000 2.572 10 S HA 0.157 4.627 4.470 -0.000 0.000 0.279 10 S C -0.440 174.184 174.600 0.039 0.000 1.341 10 S CA -0.205 58.031 58.200 0.058 0.000 1.043 10 S CB -0.196 63.044 63.200 0.066 0.000 0.887 10 S HN 0.266 nan 8.310 nan 0.000 0.516 11 Q N 1.344 121.173 119.800 0.047 0.000 2.456 11 Q HA 0.274 4.613 4.340 -0.000 0.000 0.283 11 Q C -0.270 175.758 176.000 0.047 0.000 1.084 11 Q CA -0.635 55.184 55.803 0.027 0.000 0.801 11 Q CB 1.613 30.358 28.738 0.011 0.000 1.434 11 Q HN 0.789 nan 8.270 nan 0.000 0.419 12 T N -0.242 114.330 114.554 0.029 0.000 2.937 12 T HA 0.124 4.474 4.350 -0.000 0.000 0.316 12 T C 1.109 175.832 174.700 0.037 0.000 1.079 12 T CA 0.772 62.895 62.100 0.038 0.000 1.131 12 T CB 0.466 69.336 68.868 0.003 0.000 1.000 12 T HN 0.631 nan 8.240 nan 0.000 0.549 13 A N 3.267 126.131 122.820 0.073 0.000 2.119 13 A HA 0.495 4.814 4.320 -0.000 0.000 0.217 13 A C 1.421 178.967 177.584 -0.064 0.000 1.153 13 A CA 0.892 52.930 52.037 0.003 0.000 0.692 13 A CB -1.310 17.710 19.000 0.032 0.000 0.799 13 A HN 2.054 nan 8.150 nan 0.000 0.458 14 G N -1.425 107.338 108.800 -0.062 0.000 2.712 14 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 14 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 14 G C -1.374 173.399 174.900 -0.212 0.000 1.321 14 G CA -0.241 44.781 45.100 -0.130 0.000 0.813 14 G HN 0.127 nan 8.290 nan 0.000 0.599 15 P HA -0.030 nan 4.420 nan 0.000 0.221 15 P C 0.626 177.617 177.300 -0.515 0.000 1.150 15 P CA 1.398 64.199 63.100 -0.498 0.000 0.800 15 P CB 0.018 31.210 31.700 -0.847 0.000 0.787 16 Y N -0.774 119.461 120.300 -0.108 0.000 2.801 16 Y HA 0.180 4.730 4.550 -0.000 0.000 0.340 16 Y C 2.050 177.835 175.900 -0.192 0.000 1.088 16 Y CA -1.158 56.865 58.100 -0.127 0.000 1.444 16 Y CB -1.118 37.292 38.460 -0.082 0.000 1.251 16 Y HN -0.220 nan 8.280 nan 0.000 0.522 17 V N -0.065 119.706 119.914 -0.238 0.000 2.469 17 V HA -0.327 3.792 4.120 -0.000 0.000 0.251 17 V C 1.835 177.761 176.094 -0.281 0.000 1.064 17 V CA 2.243 64.355 62.300 -0.314 0.000 1.066 17 V CB -0.248 31.333 31.823 -0.404 0.000 0.667 17 V HN 0.637 nan 8.190 nan 0.000 0.461 18 H N 0.155 119.211 119.070 -0.023 0.000 2.426 18 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 18 H C 2.312 177.610 175.328 -0.049 0.000 1.107 18 H CA 2.065 58.111 56.048 -0.003 0.000 1.298 18 H CB -0.278 29.530 29.762 0.077 0.000 1.377 18 H HN 0.635 nan 8.280 nan 0.000 0.519 19 I N -0.428 120.174 120.570 0.054 0.000 2.286 19 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 19 I C 2.233 178.323 176.117 -0.046 0.000 1.115 19 I CA 2.032 63.331 61.300 -0.003 0.000 1.392 19 I CB -0.249 37.742 38.000 -0.014 0.000 1.065 19 I HN 0.214 nan 8.210 nan 0.000 0.418 20 G N 0.759 109.508 108.800 -0.084 0.000 2.796 20 G HA2 0.230 4.190 3.960 -0.000 0.000 0.210 20 G HA3 0.230 4.190 3.960 -0.000 0.000 0.210 20 G C 1.369 176.197 174.900 -0.120 0.000 1.146 20 G CA 0.047 45.087 45.100 -0.100 0.000 0.779 20 G HN 0.443 nan 8.290 nan 0.000 0.535 21 L N -0.645 120.481 121.223 -0.161 0.000 3.039 21 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 21 L C 0.768 177.678 176.870 0.067 0.000 1.169 21 L CA 0.132 54.880 54.840 -0.154 0.000 0.986 21 L CB 1.005 42.708 42.059 -0.593 0.000 1.377 21 L HN 0.136 nan 8.230 nan 0.000 0.575 22 A N -0.034 122.821 122.820 0.057 0.000 3.307 22 A HA 0.415 4.735 4.320 -0.000 0.000 0.289 22 A C 0.351 177.843 177.584 -0.153 0.000 1.138 22 A CA -0.318 51.731 52.037 0.020 0.000 0.860 22 A CB 0.204 19.453 19.000 0.416 0.000 1.318 22 A HN 0.037 nan 8.150 nan 0.000 0.551 23 L N 0.438 121.545 121.223 -0.193 0.000 2.012 23 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 23 L C 2.392 179.154 176.870 -0.181 0.000 1.073 23 L CA 2.560 57.309 54.840 -0.153 0.000 0.748 23 L CB -0.470 41.518 42.059 -0.119 0.000 0.891 23 L HN 0.830 nan 8.230 nan 0.000 0.431 24 E N -0.722 119.298 120.200 -0.300 0.000 2.051 24 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 24 E C 2.248 178.719 176.600 -0.214 0.000 0.991 24 E CA 1.131 57.367 56.400 -0.272 0.000 0.799 24 E CB -0.089 29.368 29.700 -0.405 0.000 0.748 24 E HN 0.456 nan 8.360 nan 0.000 0.449 25 A N 1.119 123.767 122.820 -0.287 0.000 1.908 25 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 25 A C 2.336 179.856 177.584 -0.107 0.000 1.181 25 A CA 1.835 53.754 52.037 -0.197 0.000 0.627 25 A CB -0.780 18.057 19.000 -0.272 0.000 0.818 25 A HN 0.394 nan 8.150 nan 0.000 0.445 26 A N -1.481 121.317 122.820 -0.036 0.000 2.216 26 A HA 0.346 4.666 4.320 -0.000 0.000 0.214 26 A C 1.857 179.425 177.584 -0.027 0.000 1.160 26 A CA 1.342 53.400 52.037 0.034 0.000 0.725 26 A CB -1.261 17.764 19.000 0.042 0.000 0.784 26 A HN 2.028 nan 8.150 nan 0.000 0.472 27 G N -0.638 108.129 108.800 -0.054 0.000 2.246 27 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.273 27 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.273 27 G C -0.212 174.651 174.900 -0.062 0.000 1.055 27 G CA 0.334 45.400 45.100 -0.057 0.000 0.851 27 G HN 0.516 nan 8.290 nan 0.000 0.500 28 N N 0.287 118.944 118.700 -0.071 0.000 2.459 28 N HA 0.629 5.368 4.740 -0.000 0.000 0.288 28 N C -2.300 173.169 175.510 -0.069 0.000 1.186 28 N CA -1.689 51.322 53.050 -0.065 0.000 0.917 28 N CB 1.532 39.982 38.487 -0.062 0.000 1.219 28 N HN 0.080 nan 8.380 nan 0.000 0.525 29 P HA 0.074 nan 4.420 nan 0.000 0.271 29 P C -0.180 177.086 177.300 -0.057 0.000 1.216 29 P CA -0.113 62.955 63.100 -0.053 0.000 0.771 29 P CB 0.134 31.810 31.700 -0.040 0.000 0.864 30 T N 1.326 115.843 114.554 -0.062 0.000 2.882 30 T HA 0.397 4.747 4.350 -0.000 0.000 0.287 30 T C 0.577 175.256 174.700 -0.034 0.000 1.014 30 T CA -0.674 61.390 62.100 -0.060 0.000 1.049 30 T CB 1.059 69.882 68.868 -0.075 0.000 1.001 30 T HN 0.265 nan 8.240 nan 0.000 0.525 31 R N 0.546 121.031 120.500 -0.024 0.000 2.531 31 R HA 0.324 4.663 4.340 -0.000 0.000 0.260 31 R C 1.032 177.335 176.300 0.004 0.000 1.144 31 R CA -0.603 55.492 56.100 -0.008 0.000 1.171 31 R CB 0.147 30.446 30.300 -0.002 0.000 1.199 31 R HN 0.698 nan 8.270 nan 0.000 0.594 32 D N 0.499 120.907 120.400 0.013 0.000 2.092 32 D HA -0.136 4.503 4.640 -0.000 0.000 0.193 32 D C -0.052 176.273 176.300 0.042 0.000 0.994 32 D CA 1.626 55.640 54.000 0.024 0.000 0.828 32 D CB 0.244 41.059 40.800 0.025 0.000 0.963 32 D HN 0.267 nan 8.370 nan 0.000 0.450 33 Q N 0.620 120.452 119.800 0.054 0.000 2.348 33 Q HA 0.313 4.653 4.340 -0.000 0.000 0.265 33 Q C -0.813 175.247 176.000 0.101 0.000 0.998 33 Q CA -0.437 55.420 55.803 0.089 0.000 0.831 33 Q CB 1.956 30.756 28.738 0.103 0.000 1.251 33 Q HN 0.084 nan 8.270 nan 0.000 0.456 34 E N 2.521 122.800 120.200 0.132 0.000 2.238 34 E HA 0.408 4.757 4.350 -0.000 0.000 0.267 34 E C -0.575 176.189 176.600 0.274 0.000 0.887 34 E CA -0.809 55.683 56.400 0.152 0.000 0.769 34 E CB 2.295 32.050 29.700 0.091 0.000 1.187 34 E HN 0.544 nan 8.360 nan 0.000 0.416 35 I N 2.688 123.427 120.570 0.282 0.000 2.322 35 I HA 0.200 4.369 4.170 -0.000 0.000 0.292 35 I C 0.331 176.745 176.117 0.495 0.000 1.060 35 I CA -0.034 61.465 61.300 0.333 0.000 1.309 35 I CB 0.554 38.674 38.000 0.200 0.000 1.415 35 I HN 0.293 nan 8.210 nan 0.000 0.492 36 W N 5.909 127.308 121.300 0.165 0.000 4.015 36 W HA 0.185 4.844 4.660 -0.001 0.000 0.390 36 W C 0.165 176.742 176.519 0.097 0.000 1.178 36 W CA -0.496 56.922 57.345 0.122 0.000 0.972 36 W CB 1.200 30.734 29.460 0.125 0.000 1.819 36 W HN 0.489 nan 8.180 nan 0.000 0.630 37 N N 1.700 120.063 118.700 -0.562 0.000 2.279 37 N HA 0.087 4.827 4.740 -0.000 0.000 0.226 37 N C -0.544 174.946 175.510 -0.034 0.000 1.126 37 N CA -0.015 52.759 53.050 -0.460 0.000 0.846 37 N CB 0.014 38.006 38.487 -0.824 0.000 1.050 37 N HN 0.213 nan 8.380 nan 0.000 0.502 38 R N 0.415 120.967 120.500 0.088 0.000 2.402 38 R HA 0.318 4.658 4.340 -0.000 0.000 0.290 38 R C 0.059 176.415 176.300 0.093 0.000 1.321 38 R CA -0.428 55.766 56.100 0.158 0.000 1.283 38 R CB 0.250 30.651 30.300 0.167 0.000 1.111 38 R HN -0.021 nan 8.270 nan 0.000 0.578 39 L N 1.570 122.826 121.223 0.055 0.000 2.131 39 L HA 0.250 4.590 4.340 -0.000 0.000 0.206 39 L C 0.877 177.727 176.870 -0.033 0.000 1.087 39 L CA 1.280 56.076 54.840 -0.073 0.000 0.767 39 L CB -0.204 41.776 42.059 -0.132 0.000 0.917 39 L HN 0.514 nan 8.230 nan 0.000 0.441 40 A N -0.650 122.263 122.820 0.154 0.000 2.324 40 A HA 0.536 4.856 4.320 -0.000 0.000 0.330 40 A C -0.071 177.637 177.584 0.207 0.000 1.165 40 A CA -0.567 51.613 52.037 0.239 0.000 0.813 40 A CB 0.549 19.631 19.000 0.137 0.000 1.197 40 A HN 0.067 nan 8.150 nan 0.000 0.484 41 K N 2.258 122.778 120.400 0.200 0.000 2.098 41 K HA 0.347 4.666 4.320 -0.000 0.000 0.261 41 K C -1.882 174.855 176.600 0.228 0.000 0.987 41 K CA -1.838 54.546 56.287 0.161 0.000 0.916 41 K CB 1.078 33.639 32.500 0.101 0.000 1.039 41 K HN 0.299 nan 8.250 nan 0.000 0.455 42 P HA -0.244 nan 4.420 nan 0.000 0.218 42 P C 0.020 177.292 177.300 -0.048 0.000 1.147 42 P CA 1.461 64.562 63.100 0.002 0.000 0.827 42 P CB 0.122 31.807 31.700 -0.024 0.000 0.778 43 D N -2.323 118.104 120.400 0.045 0.000 2.388 43 D HA 0.161 4.800 4.640 -0.000 0.000 0.221 43 D C 0.362 176.730 176.300 0.113 0.000 1.133 43 D CA -0.243 53.782 54.000 0.042 0.000 0.831 43 D CB -0.246 40.568 40.800 0.024 0.000 0.962 43 D HN 0.011 nan 8.370 nan 0.000 0.502 44 A N 2.220 125.177 122.820 0.228 0.000 2.371 44 A HA 0.474 4.794 4.320 -0.000 0.000 0.257 44 A C -2.059 175.624 177.584 0.163 0.000 1.089 44 A CA -1.067 51.074 52.037 0.174 0.000 0.794 44 A CB 0.218 19.322 19.000 0.173 0.000 1.029 44 A HN 0.061 nan 8.150 nan 0.000 0.488 45 P HA 0.446 nan 4.420 nan 0.000 0.272 45 P C 0.478 177.730 177.300 -0.081 0.000 1.240 45 P CA 1.151 64.247 63.100 -0.006 0.000 0.791 45 P CB 0.674 32.340 31.700 -0.057 0.000 0.978 46 G N 0.171 108.936 108.800 -0.059 0.000 2.498 46 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.651 46 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.651 46 G C -1.130 173.754 174.900 -0.025 0.000 1.284 46 G CA -0.688 44.343 45.100 -0.115 0.000 0.950 46 G HN 0.667 nan 8.290 nan 0.000 0.511 47 E N 0.657 120.812 120.200 -0.075 0.000 2.052 47 E HA 0.225 4.574 4.350 -0.000 0.000 0.283 47 E C 0.187 176.788 176.600 0.001 0.000 1.071 47 E CA -0.428 55.970 56.400 -0.003 0.000 0.851 47 E CB -0.036 29.632 29.700 -0.054 0.000 1.066 47 E HN 0.468 nan 8.360 nan 0.000 0.396 48 H N 5.108 124.171 119.070 -0.012 0.000 2.929 48 H HA 0.145 4.701 4.556 -0.000 0.000 0.317 48 H C 0.357 175.719 175.328 0.057 0.000 1.031 48 H CA 0.365 56.431 56.048 0.031 0.000 1.466 48 H CB 0.312 30.101 29.762 0.045 0.000 1.482 48 H HN 0.459 nan 8.280 nan 0.000 0.561 49 I N 0.775 121.433 120.570 0.147 0.000 2.802 49 I HA 0.327 4.497 4.170 -0.000 0.000 0.298 49 I C -1.386 174.830 176.117 0.166 0.000 1.176 49 I CA -1.386 60.015 61.300 0.168 0.000 1.025 49 I CB 2.261 40.398 38.000 0.228 0.000 1.243 49 I HN 0.233 nan 8.210 nan 0.000 0.424 50 L N 5.698 127.006 121.223 0.141 0.000 2.295 50 L HA 0.676 5.016 4.340 -0.000 0.000 0.285 50 L C -1.359 175.564 176.870 0.089 0.000 1.035 50 L CA -0.165 54.706 54.840 0.052 0.000 0.806 50 L CB 1.362 43.434 42.059 0.021 0.000 1.214 50 L HN 0.650 nan 8.230 nan 0.000 0.426 51 L N 5.943 127.203 121.223 0.062 0.000 2.331 51 L HA 0.705 5.045 4.340 -0.000 0.000 0.275 51 L C -1.086 175.726 176.870 -0.098 0.000 1.022 51 L CA -1.039 53.874 54.840 0.121 0.000 0.812 51 L CB 1.790 44.026 42.059 0.294 0.000 1.257 51 L HN 0.572 nan 8.230 nan 0.000 0.435 52 L N 0.355 121.378 121.223 -0.333 0.000 2.540 52 L HA 1.057 5.397 4.340 -0.000 0.000 0.256 52 L C -0.443 175.759 176.870 -1.114 0.000 1.001 52 L CA -0.799 53.554 54.840 -0.810 0.000 0.843 52 L CB 0.970 42.773 42.059 -0.426 0.000 1.436 52 L HN 0.641 nan 8.230 nan 0.000 0.410 53 G N -0.092 107.744 108.800 -1.605 0.000 2.495 53 G HA2 0.612 4.572 3.960 -0.000 0.000 0.294 53 G HA3 0.612 4.572 3.960 -0.000 0.000 0.294 53 G C -2.120 172.375 174.900 -0.675 0.000 1.397 53 G CA -0.563 43.995 45.100 -0.903 0.000 0.790 53 G HN 0.688 nan 8.290 nan 0.000 0.486 54 Q N -1.195 118.468 119.800 -0.228 0.000 2.413 54 Q HA 0.679 5.018 4.340 -0.000 0.000 0.276 54 Q C -1.219 174.705 176.000 -0.127 0.000 1.099 54 Q CA -0.922 54.769 55.803 -0.186 0.000 0.814 54 Q CB 3.309 31.878 28.738 -0.280 0.000 1.379 54 Q HN 0.388 nan 8.270 nan 0.000 0.436 55 V N 2.112 121.894 119.914 -0.220 0.000 2.487 55 V HA 0.447 4.566 4.120 -0.000 0.000 0.298 55 V C -1.349 174.529 176.094 -0.360 0.000 1.028 55 V CA -0.693 61.534 62.300 -0.122 0.000 0.860 55 V CB 0.873 32.724 31.823 0.048 0.000 0.991 55 V HN 0.638 nan 8.190 nan 0.000 0.427 56 Y N 2.364 122.690 120.300 0.044 0.000 2.446 56 Y HA 0.562 5.111 4.550 -0.001 0.000 0.338 56 Y C 0.372 176.288 175.900 0.028 0.000 1.055 56 Y CA -0.908 57.208 58.100 0.027 0.000 1.101 56 Y CB 1.667 40.124 38.460 -0.004 0.000 1.221 56 Y HN 0.838 nan 8.280 nan 0.000 0.460 57 D N -0.357 120.142 120.400 0.165 0.000 2.529 57 D HA 0.275 4.915 4.640 -0.000 0.000 0.273 57 D C 1.209 177.544 176.300 0.058 0.000 1.197 57 D CA -0.629 53.429 54.000 0.096 0.000 1.070 57 D CB 0.494 41.340 40.800 0.077 0.000 1.134 57 D HN 0.628 nan 8.370 nan 0.000 0.590 58 G N -1.337 107.475 108.800 0.020 0.000 2.848 58 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.208 58 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.208 58 G C 0.694 175.553 174.900 -0.069 0.000 1.152 58 G CA -0.058 45.034 45.100 -0.013 0.000 0.789 58 G HN 0.385 nan 8.290 nan 0.000 0.531 59 N N 0.133 118.753 118.700 -0.133 0.000 2.236 59 N HA 0.144 4.884 4.740 -0.000 0.000 0.196 59 N C 1.523 176.747 175.510 -0.476 0.000 1.114 59 N CA 0.714 53.589 53.050 -0.291 0.000 0.859 59 N CB 0.727 38.996 38.487 -0.363 0.000 0.982 59 N HN 0.318 nan 8.380 nan 0.000 0.493 60 G N 0.545 109.185 108.800 -0.267 0.000 2.132 60 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.228 60 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.228 60 G C -0.445 174.469 174.900 0.023 0.000 1.000 60 G CA -0.194 44.815 45.100 -0.151 0.000 0.693 60 G HN 0.532 nan 8.290 nan 0.000 0.515 61 H N -0.801 118.376 119.070 0.178 0.000 2.479 61 H HA 0.604 5.160 4.556 -0.001 0.000 0.335 61 H C 0.887 176.276 175.328 0.101 0.000 1.142 61 H CA -1.145 54.984 56.048 0.134 0.000 1.234 61 H CB 1.301 31.094 29.762 0.052 0.000 1.503 61 H HN 0.160 nan 8.280 nan 0.000 0.510 62 L N 2.588 123.890 121.223 0.132 0.000 2.453 62 L HA 0.041 4.380 4.340 -0.000 0.000 0.272 62 L C -0.249 176.578 176.870 -0.071 0.000 1.182 62 L CA -0.380 54.392 54.840 -0.114 0.000 0.858 62 L CB 0.462 42.430 42.059 -0.151 0.000 1.120 62 L HN 0.360 nan 8.230 nan 0.000 0.474 63 V N 4.868 124.732 119.914 -0.082 0.000 2.353 63 V HA 0.200 4.320 4.120 -0.000 0.000 0.264 63 V C 0.900 176.997 176.094 0.006 0.000 1.049 63 V CA -0.237 62.057 62.300 -0.010 0.000 0.896 63 V CB 0.762 32.600 31.823 0.025 0.000 1.025 63 V HN 0.704 nan 8.190 nan 0.000 0.475 64 R N 2.392 122.890 120.500 -0.003 0.000 2.466 64 R HA 0.160 4.500 4.340 -0.000 0.000 0.279 64 R C -0.131 176.343 176.300 0.290 0.000 0.976 64 R CA 0.107 56.236 56.100 0.050 0.000 1.081 64 R CB 0.236 30.386 30.300 -0.251 0.000 1.215 64 R HN 0.886 nan 8.270 nan 0.000 0.546 65 D N -0.998 119.580 120.400 0.296 0.000 2.673 65 D HA -0.014 4.626 4.640 -0.000 0.000 0.278 65 D C -0.075 176.394 176.300 0.282 0.000 1.393 65 D CA -0.413 53.811 54.000 0.372 0.000 0.805 65 D CB 0.130 41.098 40.800 0.280 0.000 1.110 65 D HN -0.049 nan 8.370 nan 0.000 0.476 66 S N -0.334 115.544 115.700 0.296 0.000 2.616 66 S HA 0.680 5.150 4.470 -0.000 0.000 0.277 66 S C -0.461 174.376 174.600 0.394 0.000 1.234 66 S CA -0.885 57.477 58.200 0.269 0.000 1.028 66 S CB 1.267 64.565 63.200 0.164 0.000 0.988 66 S HN 0.229 nan 8.310 nan 0.000 0.522 67 F N 1.690 121.755 119.950 0.191 0.000 2.540 67 F HA 0.771 5.297 4.527 -0.001 0.000 0.317 67 F C -1.955 173.929 175.800 0.140 0.000 1.104 67 F CA -1.231 56.889 58.000 0.200 0.000 0.913 67 F CB 1.200 40.307 39.000 0.178 0.000 1.170 67 F HN 0.553 nan 8.300 nan 0.000 0.450 68 L N 4.885 125.647 121.223 -0.768 0.000 2.381 68 L HA 0.545 4.884 4.340 -0.000 0.000 0.268 68 L C -0.894 175.528 176.870 -0.746 0.000 0.997 68 L CA -0.493 53.975 54.840 -0.620 0.000 0.818 68 L CB 2.313 43.978 42.059 -0.656 0.000 1.310 68 L HN 0.598 nan 8.230 nan 0.000 0.416 69 E N 1.358 121.306 120.200 -0.420 0.000 2.256 69 E HA 0.765 5.115 4.350 -0.000 0.000 0.267 69 E C -1.311 175.156 176.600 -0.221 0.000 0.892 69 E CA -0.887 55.285 56.400 -0.380 0.000 0.775 69 E CB 3.098 32.765 29.700 -0.054 0.000 1.207 69 E HN 0.392 nan 8.360 nan 0.000 0.420 70 V N -0.951 118.789 119.914 -0.289 0.000 2.962 70 V HA 0.683 4.803 4.120 -0.000 0.000 0.313 70 V C -1.308 174.911 176.094 0.208 0.000 1.099 70 V CA -0.849 61.413 62.300 -0.063 0.000 0.971 70 V CB 2.305 34.037 31.823 -0.152 0.000 1.028 70 V HN 0.842 nan 8.190 nan 0.000 0.430 71 W N 4.943 126.297 121.300 0.091 0.000 3.211 71 W HA 0.685 5.345 4.660 0.000 0.000 0.335 71 W C -1.645 175.030 176.519 0.259 0.000 1.113 71 W CA -0.444 57.048 57.345 0.244 0.000 1.235 71 W CB 2.151 31.782 29.460 0.286 0.000 1.365 71 W HN 1.036 nan 8.180 nan 0.000 0.476 72 Q N 3.706 123.418 119.800 -0.147 0.000 2.435 72 Q HA 0.753 5.093 4.340 -0.000 0.000 0.282 72 Q C -1.215 174.402 176.000 -0.638 0.000 1.020 72 Q CA -0.970 54.674 55.803 -0.265 0.000 0.820 72 Q CB 1.997 30.644 28.738 -0.152 0.000 1.436 72 Q HN 0.394 nan 8.270 nan 0.000 0.395 73 A N 1.325 123.502 122.820 -1.072 0.000 2.346 73 A HA 0.427 4.746 4.320 -0.000 0.000 0.252 73 A C -0.260 177.002 177.584 -0.536 0.000 1.089 73 A CA 0.158 51.514 52.037 -1.135 0.000 0.797 73 A CB -0.038 18.289 19.000 -1.122 0.000 1.047 73 A HN 0.876 nan 8.150 nan 0.000 0.494 74 D N -0.452 119.655 120.400 -0.488 0.000 2.447 74 D HA 0.417 5.057 4.640 -0.000 0.000 0.265 74 D C 1.076 177.039 176.300 -0.562 0.000 1.250 74 D CA 0.122 53.663 54.000 -0.765 0.000 1.046 74 D CB 0.296 40.722 40.800 -0.622 0.000 1.095 74 D HN 0.465 nan 8.370 nan 0.000 0.555 75 A N -0.246 122.237 122.820 -0.562 0.000 2.076 75 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 75 A C 1.402 178.827 177.584 -0.264 0.000 1.160 75 A CA 1.200 53.016 52.037 -0.369 0.000 0.653 75 A CB -0.711 18.098 19.000 -0.318 0.000 0.801 75 A HN 0.567 nan 8.150 nan 0.000 0.455 76 N N -1.073 117.479 118.700 -0.247 0.000 2.280 76 N HA 0.200 4.939 4.740 -0.000 0.000 0.192 76 N C 0.952 176.359 175.510 -0.173 0.000 1.109 76 N CA 0.904 53.851 53.050 -0.172 0.000 0.855 76 N CB 0.580 38.990 38.487 -0.127 0.000 0.974 76 N HN 0.630 nan 8.380 nan 0.000 0.482 77 G N 1.042 109.699 108.800 -0.238 0.000 2.130 77 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 77 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 77 G C -0.409 174.346 174.900 -0.241 0.000 0.999 77 G CA -0.318 44.640 45.100 -0.236 0.000 0.686 77 G HN 0.362 nan 8.290 nan 0.000 0.515 78 E N -0.722 119.318 120.200 -0.267 0.000 2.222 78 E HA 0.479 4.828 4.350 -0.000 0.000 0.267 78 E C -0.948 175.493 176.600 -0.265 0.000 0.884 78 E CA -0.976 55.316 56.400 -0.180 0.000 0.764 78 E CB 1.459 31.110 29.700 -0.082 0.000 1.169 78 E HN 0.256 nan 8.360 nan 0.000 0.413 79 Y N 2.017 122.267 120.300 -0.084 0.000 2.486 79 Y HA 0.026 4.576 4.550 -0.000 0.000 0.348 79 Y C 0.395 176.272 175.900 -0.040 0.000 1.000 79 Y CA -0.331 57.669 58.100 -0.167 0.000 1.253 79 Y CB 0.709 39.102 38.460 -0.110 0.000 1.140 79 Y HN 0.186 nan 8.280 nan 0.000 0.526 80 Q N 4.231 124.075 119.800 0.074 0.000 2.406 80 Q HA 0.031 4.371 4.340 -0.000 0.000 0.242 80 Q C 0.424 176.585 176.000 0.268 0.000 1.036 80 Q CA -0.176 55.717 55.803 0.150 0.000 0.904 80 Q CB 0.820 29.639 28.738 0.134 0.000 1.244 80 Q HN 0.806 nan 8.270 nan 0.000 0.478 81 D N 0.770 121.373 120.400 0.338 0.000 2.213 81 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 81 D C 0.264 176.728 176.300 0.273 0.000 0.961 81 D CA 0.143 54.396 54.000 0.422 0.000 0.853 81 D CB 0.084 41.106 40.800 0.371 0.000 0.967 81 D HN 0.308 nan 8.370 nan 0.000 0.496 82 A N 0.645 123.575 122.820 0.184 0.000 2.489 82 A HA 0.170 4.490 4.320 -0.000 0.000 0.289 82 A C -0.729 176.945 177.584 0.150 0.000 1.216 82 A CA -0.339 51.781 52.037 0.137 0.000 0.883 82 A CB -1.107 17.947 19.000 0.089 0.000 1.110 82 A HN 0.339 nan 8.150 nan 0.000 0.523 83 Y N 3.742 124.085 120.300 0.071 0.000 2.319 83 Y HA 0.428 4.978 4.550 -0.000 0.000 0.328 83 Y C 0.119 176.058 175.900 0.066 0.000 1.133 83 Y CA 0.116 58.265 58.100 0.082 0.000 1.265 83 Y CB 0.676 39.180 38.460 0.073 0.000 1.218 83 Y HN 0.712 nan 8.280 nan 0.000 0.508 84 N N 5.855 124.295 118.700 -0.433 0.000 2.493 84 N HA 0.114 4.854 4.740 -0.000 0.000 0.279 84 N C -0.288 175.052 175.510 -0.284 0.000 1.082 84 N CA -0.431 52.501 53.050 -0.196 0.000 0.963 84 N CB 1.255 39.699 38.487 -0.071 0.000 1.627 84 N HN 0.892 nan 8.380 nan 0.000 0.499 85 L N 1.976 123.123 121.223 -0.126 0.000 2.265 85 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 85 L C 1.610 178.455 176.870 -0.043 0.000 1.117 85 L CA 1.148 55.949 54.840 -0.065 0.000 0.782 85 L CB 0.054 42.144 42.059 0.052 0.000 0.914 85 L HN 0.614 nan 8.230 nan 0.000 0.441 86 E N -0.496 119.684 120.200 -0.033 0.000 2.216 86 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 86 E C 0.414 177.002 176.600 -0.020 0.000 0.988 86 E CA -0.223 56.169 56.400 -0.013 0.000 0.834 86 E CB 0.181 29.881 29.700 -0.001 0.000 0.772 86 E HN 0.456 nan 8.360 nan 0.000 0.479 87 N N 0.461 119.132 118.700 -0.050 0.000 2.265 87 N HA -0.102 4.638 4.740 -0.000 0.000 0.231 87 N C 0.570 176.077 175.510 -0.005 0.000 1.266 87 N CA 0.541 53.572 53.050 -0.031 0.000 0.862 87 N CB 0.549 38.998 38.487 -0.063 0.000 1.100 87 N HN 0.068 nan 8.380 nan 0.000 0.439 88 A N 0.616 123.462 122.820 0.042 0.000 1.930 88 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 88 A C 0.362 178.034 177.584 0.146 0.000 1.176 88 A CA 0.931 53.017 52.037 0.083 0.000 0.632 88 A CB -0.073 18.979 19.000 0.086 0.000 0.819 88 A HN 0.535 nan 8.150 nan 0.000 0.445 89 F N 0.346 120.278 119.950 -0.031 0.000 2.547 89 F HA 0.528 5.054 4.527 -0.000 0.000 0.316 89 F C -1.165 174.606 175.800 -0.049 0.000 1.121 89 F CA -1.675 56.298 58.000 -0.044 0.000 0.911 89 F CB 1.454 40.414 39.000 -0.067 0.000 1.179 89 F HN -0.026 nan 8.300 nan 0.000 0.443 90 N N 2.967 121.170 118.700 -0.829 0.000 2.321 90 N HA 0.206 4.945 4.740 -0.000 0.000 0.299 90 N C -0.104 174.876 175.510 -0.884 0.000 1.048 90 N CA -0.318 52.386 53.050 -0.577 0.000 0.836 90 N CB 2.215 40.475 38.487 -0.378 0.000 1.269 90 N HN 0.547 nan 8.380 nan 0.000 0.486 91 S N 0.712 116.192 115.700 -0.367 0.000 2.561 91 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 91 S C 0.123 174.808 174.600 0.143 0.000 0.977 91 S CA 0.262 58.282 58.200 -0.300 0.000 0.926 91 S CB -0.163 62.771 63.200 -0.443 0.000 0.769 91 S HN 0.517 nan 8.310 nan 0.000 0.533 92 F N 0.674 120.772 119.950 0.247 0.000 2.538 92 F HA 0.741 5.268 4.527 -0.001 0.000 0.325 92 F C 0.207 176.143 175.800 0.227 0.000 1.066 92 F CA -0.387 57.853 58.000 0.401 0.000 0.946 92 F CB 1.403 40.700 39.000 0.495 0.000 1.199 92 F HN 0.006 nan 8.300 nan 0.000 0.473 93 G N 3.525 111.817 108.800 -0.846 0.000 2.550 93 G HA2 0.608 4.568 3.960 -0.000 0.000 0.293 93 G HA3 0.608 4.568 3.960 -0.000 0.000 0.293 93 G C -2.046 172.366 174.900 -0.814 0.000 1.402 93 G CA -1.146 43.593 45.100 -0.601 0.000 0.784 93 G HN 0.662 nan 8.290 nan 0.000 0.482 94 R N -0.904 119.287 120.500 -0.515 0.000 2.808 94 R HA 0.859 5.199 4.340 -0.000 0.000 0.272 94 R C -1.015 174.830 176.300 -0.758 0.000 0.995 94 R CA -0.705 55.083 56.100 -0.520 0.000 0.917 94 R CB 1.983 32.238 30.300 -0.076 0.000 1.217 94 R HN 0.728 nan 8.270 nan 0.000 0.471 95 T N -0.980 113.105 114.554 -0.782 0.000 2.671 95 T HA 0.802 5.152 4.350 -0.000 0.000 0.300 95 T C -1.859 172.640 174.700 -0.335 0.000 1.238 95 T CA -0.211 61.312 62.100 -0.963 0.000 1.020 95 T CB 1.940 70.457 68.868 -0.584 0.000 1.503 95 T HN 0.767 nan 8.240 nan 0.000 0.497 96 A N 0.966 123.785 122.820 -0.001 0.000 2.605 96 A HA 0.707 5.026 4.320 -0.000 0.000 0.294 96 A C -0.367 177.410 177.584 0.322 0.000 1.062 96 A CA -0.261 51.953 52.037 0.296 0.000 0.682 96 A CB 0.999 20.356 19.000 0.595 0.000 1.278 96 A HN 1.266 nan 8.150 nan 0.000 0.410 97 T N -0.266 114.487 114.554 0.331 0.000 2.837 97 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 97 T C 0.266 175.128 174.700 0.270 0.000 0.984 97 T CA 0.308 62.581 62.100 0.288 0.000 1.049 97 T CB 1.059 70.082 68.868 0.259 0.000 0.947 97 T HN 1.798 nan 8.240 nan 0.000 0.472 98 T N -0.008 114.674 114.554 0.213 0.000 2.858 98 T HA 0.519 4.869 4.350 -0.000 0.000 0.285 98 T C 0.739 175.627 174.700 0.312 0.000 1.052 98 T CA -1.085 61.172 62.100 0.261 0.000 1.009 98 T CB 0.741 69.679 68.868 0.116 0.000 1.241 98 T HN 0.412 nan 8.240 nan 0.000 0.542 99 F N 0.872 120.882 119.950 0.101 0.000 2.126 99 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 99 F C 2.250 178.086 175.800 0.059 0.000 1.096 99 F CA 1.341 59.388 58.000 0.079 0.000 1.255 99 F CB -0.207 38.840 39.000 0.079 0.000 0.997 99 F HN 0.563 nan 8.300 nan 0.000 0.479 100 D N 0.445 120.989 120.400 0.240 0.000 2.088 100 D HA -0.107 4.533 4.640 -0.000 0.000 0.191 100 D C 0.913 177.274 176.300 0.102 0.000 0.992 100 D CA 1.498 55.583 54.000 0.143 0.000 0.831 100 D CB -0.427 40.447 40.800 0.123 0.000 0.973 100 D HN 0.125 nan 8.370 nan 0.000 0.447 101 A N -0.039 122.848 122.820 0.112 0.000 2.511 101 A HA 0.562 4.882 4.320 -0.000 0.000 0.340 101 A C 1.199 178.842 177.584 0.098 0.000 1.396 101 A CA -0.102 51.995 52.037 0.101 0.000 0.887 101 A CB 0.836 19.917 19.000 0.135 0.000 1.145 101 A HN 0.161 nan 8.150 nan 0.000 0.497 102 G N 0.878 109.703 108.800 0.043 0.000 2.598 102 G HA2 0.073 4.033 3.960 -0.000 0.000 0.215 102 G HA3 0.073 4.033 3.960 -0.000 0.000 0.215 102 G C 0.490 175.387 174.900 -0.004 0.000 1.131 102 G CA 0.515 45.614 45.100 -0.001 0.000 0.785 102 G HN 0.658 nan 8.290 nan 0.000 0.539 103 E N 0.208 120.411 120.200 0.006 0.000 2.212 103 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 103 E C -0.339 176.286 176.600 0.041 0.000 0.902 103 E CA -1.292 55.069 56.400 -0.066 0.000 0.779 103 E CB 1.218 30.855 29.700 -0.105 0.000 1.172 103 E HN 0.300 nan 8.360 nan 0.000 0.409 104 W N 2.360 123.664 121.300 0.005 0.000 2.497 104 W HA 0.643 5.303 4.660 -0.000 0.000 0.359 104 W C -0.827 175.670 176.519 -0.036 0.000 1.131 104 W CA -0.911 56.427 57.345 -0.011 0.000 1.280 104 W CB 0.513 29.951 29.460 -0.037 0.000 1.319 104 W HN 0.512 nan 8.180 nan 0.000 0.626 105 T N -0.373 114.304 114.554 0.205 0.000 2.903 105 T HA 0.743 5.092 4.350 -0.000 0.000 0.299 105 T C -1.568 173.164 174.700 0.053 0.000 1.093 105 T CA -0.850 61.267 62.100 0.028 0.000 1.002 105 T CB 2.388 71.210 68.868 -0.077 0.000 1.127 105 T HN 0.565 nan 8.240 nan 0.000 0.488 106 L N 1.630 122.832 121.223 -0.036 0.000 2.493 106 L HA 0.510 4.849 4.340 -0.000 0.000 0.265 106 L C -1.292 175.464 176.870 -0.189 0.000 0.954 106 L CA -0.610 54.185 54.840 -0.074 0.000 0.844 106 L CB 1.894 43.995 42.059 0.071 0.000 1.302 106 L HN 0.825 nan 8.230 nan 0.000 0.405 107 H N 3.167 122.277 119.070 0.066 0.000 2.541 107 H HA 0.545 5.101 4.556 -0.000 0.000 0.316 107 H C -0.523 174.856 175.328 0.086 0.000 1.043 107 H CA -0.169 55.935 56.048 0.093 0.000 1.232 107 H CB 1.919 31.741 29.762 0.100 0.000 1.406 107 H HN 0.645 nan 8.280 nan 0.000 0.469 108 T N 1.643 116.293 114.554 0.160 0.000 2.612 108 T HA 0.481 4.830 4.350 -0.000 0.000 0.296 108 T C -1.153 173.526 174.700 -0.035 0.000 1.148 108 T CA -0.403 61.774 62.100 0.128 0.000 1.077 108 T CB 1.024 69.976 68.868 0.140 0.000 1.591 108 T HN 0.364 nan 8.240 nan 0.000 0.479 109 V N 0.251 120.102 119.914 -0.105 0.000 2.823 109 V HA 0.708 4.828 4.120 -0.000 0.000 0.312 109 V C -0.322 175.634 176.094 -0.231 0.000 1.072 109 V CA -1.092 61.034 62.300 -0.289 0.000 0.937 109 V CB 1.668 33.182 31.823 -0.515 0.000 1.013 109 V HN 0.927 nan 8.190 nan 0.000 0.430 110 K N 4.872 125.117 120.400 -0.259 0.000 2.419 110 K HA 0.248 4.568 4.320 -0.000 0.000 0.282 110 K C -2.175 174.224 176.600 -0.335 0.000 1.056 110 K CA -1.267 54.802 56.287 -0.363 0.000 1.035 110 K CB 0.580 32.785 32.500 -0.491 0.000 0.921 110 K HN 0.683 nan 8.250 nan 0.000 0.472 111 P HA -0.026 nan 4.420 nan 0.000 0.266 111 P C -0.011 177.126 177.300 -0.272 0.000 1.195 111 P CA -0.123 62.794 63.100 -0.304 0.000 0.768 111 P CB 0.760 32.288 31.700 -0.286 0.000 0.838 112 G N 1.549 110.180 108.800 -0.281 0.000 2.588 112 G HA2 0.366 4.326 3.960 -0.000 0.000 0.281 112 G HA3 0.366 4.326 3.960 -0.000 0.000 0.281 112 G C -0.502 174.300 174.900 -0.165 0.000 1.236 112 G CA -0.630 44.349 45.100 -0.203 0.000 0.969 112 G HN 0.378 nan 8.290 nan 0.000 0.504 113 V N 0.114 119.970 119.914 -0.097 0.000 2.583 113 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 113 V C 0.670 176.747 176.094 -0.029 0.000 1.051 113 V CA -0.222 62.056 62.300 -0.037 0.000 1.010 113 V CB 0.868 32.685 31.823 -0.009 0.000 0.988 113 V HN 0.719 nan 8.190 nan 0.000 0.478 114 V N 2.755 122.686 119.914 0.028 0.000 2.960 114 V HA 0.744 4.864 4.120 -0.000 0.000 0.315 114 V C -0.463 175.680 176.094 0.081 0.000 1.087 114 V CA -1.091 61.245 62.300 0.059 0.000 0.982 114 V CB 2.378 34.278 31.823 0.128 0.000 1.039 114 V HN 0.709 nan 8.190 nan 0.000 0.437 115 N N 2.918 121.658 118.700 0.067 0.000 2.492 115 N HA 0.398 5.137 4.740 -0.000 0.000 0.289 115 N C -0.221 175.314 175.510 0.041 0.000 1.133 115 N CA -0.403 52.675 53.050 0.047 0.000 0.961 115 N CB 1.098 39.603 38.487 0.030 0.000 1.186 115 N HN 1.036 nan 8.380 nan 0.000 0.493 116 N N -0.132 118.578 118.700 0.017 0.000 2.322 116 N HA 0.164 4.904 4.740 -0.000 0.000 0.270 116 N C 0.702 176.210 175.510 -0.004 0.000 1.286 116 N CA -0.232 52.814 53.050 -0.007 0.000 0.948 116 N CB -0.061 38.407 38.487 -0.031 0.000 1.164 116 N HN 0.417 nan 8.380 nan 0.000 0.551 117 A N -0.611 122.200 122.820 -0.015 0.000 1.930 117 A HA 0.128 4.447 4.320 -0.000 0.000 0.217 117 A C 1.922 179.503 177.584 -0.004 0.000 1.175 117 A CA 1.693 53.725 52.037 -0.009 0.000 0.627 117 A CB -1.311 17.679 19.000 -0.016 0.000 0.815 117 A HN 0.888 nan 8.150 nan 0.000 0.443 118 A N -1.149 121.667 122.820 -0.007 0.000 2.250 118 A HA 0.388 4.708 4.320 -0.000 0.000 0.208 118 A C 1.834 179.418 177.584 -0.000 0.000 1.254 118 A CA 1.161 53.195 52.037 -0.004 0.000 0.858 118 A CB -1.480 17.515 19.000 -0.007 0.000 0.820 118 A HN 1.836 nan 8.150 nan 0.000 0.484 119 G N -1.550 107.252 108.800 0.003 0.000 2.196 119 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.268 119 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.268 119 G C 0.335 175.239 174.900 0.007 0.000 0.975 119 G CA 0.470 45.574 45.100 0.006 0.000 0.648 119 G HN 0.936 nan 8.290 nan 0.000 0.538 120 V N 3.061 122.977 119.914 0.004 0.000 2.470 120 V HA 0.363 4.483 4.120 -0.000 0.000 0.276 120 V C -1.207 174.895 176.094 0.012 0.000 1.040 120 V CA -1.283 61.020 62.300 0.005 0.000 1.008 120 V CB 1.002 32.825 31.823 -0.000 0.000 0.990 120 V HN 0.223 nan 8.190 nan 0.000 0.477 121 P HA 0.177 nan 4.420 nan 0.000 0.268 121 P C -0.433 176.895 177.300 0.046 0.000 1.204 121 P CA 0.004 63.123 63.100 0.032 0.000 0.768 121 P CB 0.621 32.337 31.700 0.027 0.000 0.842 122 M N 1.848 121.492 119.600 0.074 0.000 2.359 122 M HA 0.474 4.954 4.480 -0.000 0.000 0.322 122 M C 0.847 177.255 176.300 0.180 0.000 1.166 122 M CA -0.738 54.624 55.300 0.105 0.000 1.067 122 M CB 1.395 34.043 32.600 0.080 0.000 1.523 122 M HN 0.340 nan 8.290 nan 0.000 0.467 123 A N 2.303 125.285 122.820 0.269 0.000 2.386 123 A HA 0.413 4.733 4.320 -0.000 0.000 0.246 123 A C -2.437 175.371 177.584 0.372 0.000 1.089 123 A CA -1.097 51.133 52.037 0.322 0.000 0.790 123 A CB -0.805 18.413 19.000 0.363 0.000 1.042 123 A HN 0.430 nan 8.150 nan 0.000 0.497 124 P HA 0.206 nan 4.420 nan 0.000 0.267 124 P C -0.722 176.641 177.300 0.105 0.000 1.209 124 P CA 0.810 64.009 63.100 0.166 0.000 0.763 124 P CB 0.351 32.127 31.700 0.127 0.000 0.816 125 H N 2.519 121.473 119.070 -0.193 0.000 2.985 125 H HA 0.542 5.098 4.556 -0.000 0.000 0.360 125 H C -1.303 173.844 175.328 -0.301 0.000 1.221 125 H CA -1.084 54.660 56.048 -0.506 0.000 1.121 125 H CB 1.104 30.280 29.762 -0.977 0.000 1.854 125 H HN 0.156 nan 8.280 nan 0.000 0.551 126 I N 2.250 122.587 120.570 -0.388 0.000 2.406 126 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 126 I C -0.340 175.733 176.117 -0.073 0.000 0.999 126 I CA -0.823 60.339 61.300 -0.230 0.000 1.124 126 I CB 1.594 39.464 38.000 -0.217 0.000 1.289 126 I HN 0.411 nan 8.210 nan 0.000 0.441 127 N N 7.511 126.266 118.700 0.091 0.000 2.444 127 N HA 0.490 5.230 4.740 -0.000 0.000 0.271 127 N C -0.673 174.957 175.510 0.200 0.000 1.069 127 N CA -0.084 53.099 53.050 0.222 0.000 0.965 127 N CB 2.237 40.934 38.487 0.351 0.000 1.092 127 N HN 0.452 nan 8.380 nan 0.000 0.476 128 I N 0.897 121.594 120.570 0.211 0.000 2.509 128 I HA 0.201 4.371 4.170 -0.000 0.000 0.293 128 I C -0.159 176.086 176.117 0.213 0.000 1.020 128 I CA -0.531 60.856 61.300 0.144 0.000 1.088 128 I CB 1.873 39.925 38.000 0.087 0.000 1.267 128 I HN 0.238 nan 8.210 nan 0.000 0.430 129 S N 5.949 121.718 115.700 0.115 0.000 2.552 129 S HA 0.535 5.005 4.470 -0.000 0.000 0.314 129 S C -0.847 173.655 174.600 -0.163 0.000 1.099 129 S CA -0.441 57.773 58.200 0.022 0.000 1.070 129 S CB 1.561 64.846 63.200 0.141 0.000 0.998 129 S HN 0.382 nan 8.310 nan 0.000 0.474 130 L N 4.410 125.453 121.223 -0.300 0.000 2.307 130 L HA 0.792 5.131 4.340 -0.000 0.000 0.284 130 L C -1.727 174.904 176.870 -0.398 0.000 1.023 130 L CA -0.034 54.665 54.840 -0.234 0.000 0.810 130 L CB 0.252 42.237 42.059 -0.124 0.000 1.231 130 L HN 0.520 nan 8.230 nan 0.000 0.423 131 F N 3.998 123.968 119.950 0.032 0.000 2.588 131 F HA 0.934 5.460 4.527 -0.001 0.000 0.314 131 F C 0.182 176.041 175.800 0.097 0.000 1.069 131 F CA 0.031 58.093 58.000 0.103 0.000 0.931 131 F CB 2.175 41.332 39.000 0.263 0.000 1.260 131 F HN 0.781 nan 8.300 nan 0.000 0.465 132 A N 1.319 124.264 122.820 0.207 0.000 2.522 132 A HA 0.586 4.905 4.320 -0.000 0.000 0.291 132 A C -1.294 176.319 177.584 0.049 0.000 1.039 132 A CA -1.255 50.852 52.037 0.117 0.000 0.643 132 A CB 1.076 20.128 19.000 0.087 0.000 1.310 132 A HN 0.858 nan 8.150 nan 0.000 0.436 133 R N 0.347 120.851 120.500 0.008 0.000 2.623 133 R HA 0.452 4.792 4.340 -0.000 0.000 0.271 133 R C 0.988 177.283 176.300 -0.007 0.000 1.043 133 R CA 0.737 56.822 56.100 -0.025 0.000 1.083 133 R CB 0.150 30.413 30.300 -0.062 0.000 0.974 133 R HN 2.565 nan 8.270 nan 0.000 0.436 134 G N 2.444 111.235 108.800 -0.016 0.000 2.253 134 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 134 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 134 G C 0.170 175.052 174.900 -0.030 0.000 0.998 134 G CA 0.173 45.263 45.100 -0.017 0.000 0.621 134 G HN 0.601 nan 8.290 nan 0.000 0.524 135 I N 1.773 122.324 120.570 -0.031 0.000 2.312 135 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 135 I C 0.947 177.041 176.117 -0.039 0.000 1.008 135 I CA -0.849 60.412 61.300 -0.065 0.000 1.226 135 I CB 1.276 39.223 38.000 -0.089 0.000 1.371 135 I HN -0.053 nan 8.210 nan 0.000 0.468 136 N N 5.491 124.159 118.700 -0.053 0.000 2.216 136 N HA 0.115 4.854 4.740 -0.000 0.000 0.183 136 N C 0.170 175.668 175.510 -0.021 0.000 1.017 136 N CA 1.091 54.122 53.050 -0.031 0.000 0.861 136 N CB 0.657 39.119 38.487 -0.042 0.000 0.986 136 N HN 0.556 nan 8.380 nan 0.000 0.428 137 I N 1.094 121.618 120.570 -0.077 0.000 2.607 137 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 137 I C -0.433 175.523 176.117 -0.269 0.000 1.129 137 I CA -0.901 60.340 61.300 -0.098 0.000 1.042 137 I CB 1.464 39.376 38.000 -0.147 0.000 1.242 137 I HN 0.130 nan 8.210 nan 0.000 0.421 138 H N 6.660 125.507 119.070 -0.371 0.000 2.929 138 H HA 0.195 4.751 4.556 -0.001 0.000 0.358 138 H C -1.365 173.550 175.328 -0.689 0.000 1.111 138 H CA -0.168 55.459 56.048 -0.702 0.000 1.409 138 H CB 0.568 29.500 29.762 -1.383 0.000 1.373 138 H HN 0.501 nan 8.280 nan 0.000 0.610 139 L N 3.045 123.867 121.223 -0.668 0.000 2.295 139 L HA 0.218 4.558 4.340 -0.000 0.000 0.285 139 L C 0.319 176.961 176.870 -0.379 0.000 1.035 139 L CA -0.662 53.791 54.840 -0.644 0.000 0.806 139 L CB 1.042 42.527 42.059 -0.956 0.000 1.214 139 L HN 0.575 nan 8.230 nan 0.000 0.426 140 H N 1.461 120.531 119.070 -0.000 0.000 2.473 140 H HA 0.449 5.004 4.556 -0.001 0.000 0.327 140 H C -0.296 175.302 175.328 0.451 0.000 1.105 140 H CA -0.096 56.106 56.048 0.256 0.000 1.280 140 H CB 2.239 32.191 29.762 0.316 0.000 1.450 140 H HN 0.508 nan 8.280 nan 0.000 0.492 141 T N 2.098 117.002 114.554 0.584 0.000 2.778 141 T HA 0.514 4.864 4.350 -0.000 0.000 0.293 141 T C -0.906 174.101 174.700 0.511 0.000 1.144 141 T CA -0.781 61.622 62.100 0.505 0.000 1.010 141 T CB 1.815 70.899 68.868 0.360 0.000 1.325 141 T HN 0.599 nan 8.240 nan 0.000 0.515 142 R N 1.286 122.065 120.500 0.465 0.000 2.575 142 R HA 0.556 4.896 4.340 -0.000 0.000 0.293 142 R C -1.186 175.050 176.300 -0.107 0.000 0.983 142 R CA -0.756 55.465 56.100 0.201 0.000 0.887 142 R CB 1.921 32.348 30.300 0.213 0.000 1.184 142 R HN 0.554 nan 8.270 nan 0.000 0.445 143 L N 3.813 124.751 121.223 -0.475 0.000 2.264 143 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 143 L C -1.359 175.047 176.870 -0.773 0.000 1.044 143 L CA -0.305 53.973 54.840 -0.937 0.000 0.807 143 L CB 0.334 41.732 42.059 -1.102 0.000 1.192 143 L HN 0.569 nan 8.230 nan 0.000 0.425 144 Y N 3.672 123.641 120.300 -0.552 0.000 2.631 144 Y HA 0.544 5.094 4.550 -0.001 0.000 0.328 144 Y C -0.600 174.888 175.900 -0.688 0.000 1.118 144 Y CA -0.344 57.471 58.100 -0.475 0.000 1.206 144 Y CB 1.682 40.057 38.460 -0.142 0.000 1.337 144 Y HN 0.374 nan 8.280 nan 0.000 0.515 145 F N 0.553 120.540 119.950 0.062 0.000 2.469 145 F HA 0.214 4.740 4.527 -0.000 0.000 0.332 145 F C 0.833 176.684 175.800 0.085 0.000 1.103 145 F CA -1.095 56.865 58.000 -0.065 0.000 0.979 145 F CB 1.109 39.934 39.000 -0.292 0.000 1.137 145 F HN 0.540 nan 8.300 nan 0.000 0.463 146 D N -0.241 120.354 120.400 0.325 0.000 2.350 146 D HA -0.174 4.466 4.640 -0.000 0.000 0.216 146 D C 0.871 177.298 176.300 0.211 0.000 0.968 146 D CA 0.959 55.100 54.000 0.236 0.000 0.894 146 D CB -0.468 40.456 40.800 0.207 0.000 0.909 146 D HN 0.562 nan 8.370 nan 0.000 0.520 147 D N -0.194 120.368 120.400 0.270 0.000 2.340 147 D HA -0.049 4.591 4.640 -0.000 0.000 0.217 147 D C 0.369 176.753 176.300 0.139 0.000 1.081 147 D CA -0.002 54.111 54.000 0.189 0.000 0.842 147 D CB -0.213 40.711 40.800 0.207 0.000 0.934 147 D HN 0.104 nan 8.370 nan 0.000 0.511 148 E N 0.291 120.586 120.200 0.157 0.000 2.815 148 E HA 0.311 4.661 4.350 -0.000 0.000 0.211 148 E C 1.039 177.698 176.600 0.098 0.000 1.004 148 E CA -0.273 56.200 56.400 0.122 0.000 1.173 148 E CB 1.011 30.812 29.700 0.168 0.000 1.163 148 E HN 0.308 nan 8.360 nan 0.000 0.449 149 A N 0.558 123.425 122.820 0.079 0.000 1.978 149 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 149 A C 2.074 179.677 177.584 0.032 0.000 1.170 149 A CA 1.411 53.477 52.037 0.049 0.000 0.636 149 A CB -0.105 18.920 19.000 0.042 0.000 0.810 149 A HN 0.240 nan 8.150 nan 0.000 0.448 150 Q N -0.805 119.015 119.800 0.033 0.000 2.049 150 Q HA 0.014 4.354 4.340 -0.000 0.000 0.198 150 Q C 2.424 178.437 176.000 0.022 0.000 0.971 150 Q CA 1.306 57.122 55.803 0.021 0.000 0.833 150 Q CB -0.350 28.399 28.738 0.018 0.000 0.896 150 Q HN 0.663 nan 8.270 nan 0.000 0.434 151 A N 1.332 124.175 122.820 0.038 0.000 1.969 151 A HA -0.171 4.148 4.320 -0.000 0.000 0.218 151 A C 1.687 179.294 177.584 0.037 0.000 1.169 151 A CA 1.325 53.391 52.037 0.048 0.000 0.635 151 A CB -0.360 18.685 19.000 0.075 0.000 0.810 151 A HN 0.266 nan 8.150 nan 0.000 0.445 152 N N 0.752 119.466 118.700 0.024 0.000 2.188 152 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 152 N C 1.717 177.177 175.510 -0.083 0.000 1.018 152 N CA 1.448 54.461 53.050 -0.062 0.000 0.858 152 N CB -0.546 37.891 38.487 -0.084 0.000 0.989 152 N HN 0.462 nan 8.380 nan 0.000 0.426 153 A N 0.517 123.314 122.820 -0.039 0.000 2.121 153 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 153 A C 1.896 179.461 177.584 -0.032 0.000 1.154 153 A CA 1.153 53.167 52.037 -0.037 0.000 0.679 153 A CB -0.086 18.903 19.000 -0.018 0.000 0.795 153 A HN 0.205 nan 8.150 nan 0.000 0.458 154 K N -1.625 118.761 120.400 -0.022 0.000 2.355 154 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 154 K C 0.223 176.814 176.600 -0.015 0.000 1.039 154 K CA -0.216 56.062 56.287 -0.014 0.000 1.075 154 K CB 0.256 32.756 32.500 -0.001 0.000 0.870 154 K HN 0.378 nan 8.250 nan 0.000 0.540 155 C N 4.158 123.443 119.300 -0.026 0.000 2.592 155 C HA 0.052 4.512 4.460 -0.000 0.000 0.408 155 C C -0.849 174.122 174.990 -0.031 0.000 1.436 155 C CA -1.581 57.429 59.018 -0.012 0.000 1.595 155 C CB 0.348 28.070 27.740 -0.029 0.000 2.487 155 C HN 0.367 nan 8.230 nan 0.000 0.610 156 P HA -0.060 nan 4.420 nan 0.000 0.234 156 P C 1.259 178.531 177.300 -0.046 0.000 1.167 156 P CA 1.115 64.196 63.100 -0.031 0.000 0.763 156 P CB 0.159 31.843 31.700 -0.027 0.000 0.835 157 V N -0.156 119.723 119.914 -0.059 0.000 2.374 157 V HA -0.111 4.009 4.120 -0.000 0.000 0.241 157 V C 2.543 178.620 176.094 -0.028 0.000 1.034 157 V CA 0.902 63.152 62.300 -0.085 0.000 1.037 157 V CB -1.041 30.669 31.823 -0.187 0.000 0.682 157 V HN -0.008 nan 8.190 nan 0.000 0.463 158 L N 0.990 122.171 121.223 -0.071 0.000 2.042 158 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 158 L C 2.034 178.875 176.870 -0.049 0.000 1.076 158 L CA 1.784 56.553 54.840 -0.118 0.000 0.749 158 L CB -1.319 40.527 42.059 -0.355 0.000 0.893 158 L HN 0.392 nan 8.230 nan 0.000 0.432 159 N N -0.544 118.128 118.700 -0.047 0.000 2.609 159 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 159 N C 1.585 177.098 175.510 0.005 0.000 1.157 159 N CA 0.454 53.492 53.050 -0.022 0.000 0.918 159 N CB 0.114 38.587 38.487 -0.023 0.000 0.978 159 N HN 0.401 nan 8.380 nan 0.000 0.448 160 L N 0.213 121.451 121.223 0.026 0.000 2.529 160 L HA 0.215 4.554 4.340 -0.000 0.000 0.223 160 L C 0.520 177.433 176.870 0.073 0.000 1.113 160 L CA 0.129 54.997 54.840 0.047 0.000 0.861 160 L CB 0.214 42.305 42.059 0.053 0.000 1.012 160 L HN -0.010 nan 8.230 nan 0.000 0.461 161 I N 0.305 120.922 120.570 0.079 0.000 2.363 161 I HA -0.022 4.148 4.170 -0.000 0.000 0.292 161 I C 1.284 177.418 176.117 0.029 0.000 1.075 161 I CA 0.060 61.402 61.300 0.069 0.000 1.333 161 I CB 1.032 39.072 38.000 0.067 0.000 1.415 161 I HN 0.145 nan 8.210 nan 0.000 0.502 162 E N 4.115 124.330 120.200 0.024 0.000 2.058 162 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 162 E C 0.262 176.863 176.600 0.003 0.000 0.997 162 E CA 1.020 57.427 56.400 0.012 0.000 0.801 162 E CB 0.143 29.850 29.700 0.012 0.000 0.746 162 E HN 0.556 nan 8.360 nan 0.000 0.450 163 Q N -0.000 119.798 119.800 -0.002 0.000 2.290 163 Q HA 0.132 4.472 4.340 -0.000 0.000 0.259 163 Q C -1.849 174.143 176.000 -0.014 0.000 0.941 163 Q CA -2.012 53.786 55.803 -0.009 0.000 0.912 163 Q CB 1.301 30.032 28.738 -0.012 0.000 1.244 163 Q HN -0.018 nan 8.270 nan 0.000 0.441 164 P HA -0.197 nan 4.420 nan 0.000 0.216 164 P C 0.633 177.920 177.300 -0.021 0.000 1.153 164 P CA 1.474 64.563 63.100 -0.019 0.000 0.858 164 P CB 0.506 32.196 31.700 -0.016 0.000 0.789 165 Q N -0.868 118.920 119.800 -0.020 0.000 2.291 165 Q HA -0.070 4.269 4.340 -0.000 0.000 0.206 165 Q C 2.186 178.168 176.000 -0.030 0.000 0.976 165 Q CA 1.180 56.969 55.803 -0.023 0.000 0.875 165 Q CB -0.677 28.047 28.738 -0.023 0.000 0.927 165 Q HN 0.314 nan 8.270 nan 0.000 0.450 166 R N 0.117 120.598 120.500 -0.033 0.000 2.127 166 R HA 0.116 4.456 4.340 -0.000 0.000 0.217 166 R C 2.026 178.301 176.300 -0.042 0.000 1.074 166 R CA 0.499 56.571 56.100 -0.047 0.000 0.991 166 R CB 0.060 30.330 30.300 -0.049 0.000 0.895 166 R HN 0.243 nan 8.270 nan 0.000 0.450 167 R N 0.940 121.422 120.500 -0.030 0.000 2.127 167 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 167 R C 1.685 177.970 176.300 -0.024 0.000 1.134 167 R CA 1.279 57.360 56.100 -0.032 0.000 0.975 167 R CB -0.265 30.003 30.300 -0.053 0.000 0.865 167 R HN 0.382 nan 8.270 nan 0.000 0.447 168 E N 0.478 120.668 120.200 -0.016 0.000 2.268 168 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 168 E C 1.830 178.449 176.600 0.032 0.000 0.995 168 E CA 1.572 57.975 56.400 0.006 0.000 0.836 168 E CB -0.100 29.601 29.700 0.000 0.000 0.763 168 E HN 0.507 nan 8.360 nan 0.000 0.491 169 T N -0.999 113.559 114.554 0.008 0.000 3.035 169 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 169 T C 1.684 176.459 174.700 0.124 0.000 1.109 169 T CA 0.456 62.556 62.100 0.000 0.000 1.119 169 T CB -0.080 68.734 68.868 -0.091 0.000 0.900 169 T HN 0.091 nan 8.240 nan 0.000 0.503 170 L N 0.092 121.417 121.223 0.171 0.000 2.628 170 L HA 0.475 4.814 4.340 -0.000 0.000 0.229 170 L C 0.300 177.359 176.870 0.315 0.000 1.137 170 L CA -0.025 55.014 54.840 0.332 0.000 0.909 170 L CB 0.037 42.268 42.059 0.287 0.000 1.137 170 L HN 0.272 nan 8.230 nan 0.000 0.470 171 I N 1.025 121.737 120.570 0.236 0.000 2.371 171 I HA 0.284 4.454 4.170 -0.000 0.000 0.282 171 I C 0.614 176.860 176.117 0.216 0.000 1.031 171 I CA -0.427 60.974 61.300 0.167 0.000 1.180 171 I CB 1.389 39.450 38.000 0.102 0.000 1.336 171 I HN -0.026 nan 8.210 nan 0.000 0.467 172 A N 5.223 128.156 122.820 0.189 0.000 2.511 172 A HA 0.492 4.812 4.320 -0.000 0.000 0.242 172 A C 0.510 178.291 177.584 0.328 0.000 1.069 172 A CA -0.276 51.937 52.037 0.294 0.000 0.763 172 A CB 0.065 19.133 19.000 0.113 0.000 1.001 172 A HN 0.711 nan 8.150 nan 0.000 0.498 173 K N 3.273 123.851 120.400 0.297 0.000 2.262 173 K HA 0.364 4.683 4.320 -0.000 0.000 0.282 173 K C 0.311 177.040 176.600 0.215 0.000 1.066 173 K CA -0.535 55.891 56.287 0.230 0.000 0.901 173 K CB 0.274 32.850 32.500 0.128 0.000 1.089 173 K HN 0.885 nan 8.250 nan 0.000 0.476 174 R N 1.618 122.224 120.500 0.176 0.000 2.538 174 R HA 0.220 4.560 4.340 -0.000 0.000 0.282 174 R C 0.179 176.396 176.300 -0.138 0.000 1.009 174 R CA 0.985 56.950 56.100 -0.226 0.000 1.063 174 R CB -0.516 29.642 30.300 -0.237 0.000 0.945 174 R HN 1.012 nan 8.270 nan 0.000 0.414 175 C N 0.721 119.908 119.300 -0.189 0.000 3.258 175 C HA 0.636 5.096 4.460 -0.000 0.000 0.376 175 C C -1.334 173.585 174.990 -0.118 0.000 1.869 175 C CA -1.009 57.947 59.018 -0.103 0.000 1.189 175 C CB 1.543 29.251 27.740 -0.053 0.000 2.230 175 C HN 0.801 nan 8.230 nan 0.000 0.432 176 E N -0.070 120.087 120.200 -0.072 0.000 2.263 176 E HA 0.631 4.981 4.350 -0.000 0.000 0.268 176 E C -1.704 174.876 176.600 -0.033 0.000 0.884 176 E CA -0.401 55.966 56.400 -0.055 0.000 0.766 176 E CB 2.392 32.066 29.700 -0.044 0.000 1.196 176 E HN 0.528 nan 8.360 nan 0.000 0.416 177 V N 3.492 123.393 119.914 -0.023 0.000 2.444 177 V HA 0.154 4.274 4.120 -0.000 0.000 0.294 177 V C 0.229 176.327 176.094 0.007 0.000 1.022 177 V CA -0.492 61.803 62.300 -0.009 0.000 0.850 177 V CB 1.510 33.326 31.823 -0.011 0.000 0.992 177 V HN 0.887 nan 8.190 nan 0.000 0.426 178 D N 4.283 124.689 120.400 0.009 0.000 2.811 178 D HA -0.219 4.421 4.640 -0.000 0.000 0.231 178 D C 1.280 177.586 176.300 0.011 0.000 1.157 178 D CA 1.434 55.443 54.000 0.015 0.000 0.716 178 D CB -0.575 40.241 40.800 0.028 0.000 1.077 178 D HN 1.399 nan 8.370 nan 0.000 0.428 179 G N 0.185 108.986 108.800 0.002 0.000 2.162 179 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 179 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 179 G C 0.225 175.124 174.900 -0.003 0.000 0.976 179 G CA 1.033 46.132 45.100 -0.003 0.000 0.655 179 G HN 0.579 nan 8.290 nan 0.000 0.533 180 K N 1.028 121.429 120.400 0.003 0.000 2.207 180 K HA 0.682 5.001 4.320 -0.000 0.000 0.255 180 K C 0.397 176.990 176.600 -0.011 0.000 0.941 180 K CA -0.258 56.035 56.287 0.010 0.000 0.825 180 K CB 0.982 33.505 32.500 0.039 0.000 1.119 180 K HN 0.005 nan 8.250 nan 0.000 0.430 181 T N 2.582 117.125 114.554 -0.018 0.000 2.908 181 T HA 0.430 4.780 4.350 -0.000 0.000 0.301 181 T C -0.493 174.166 174.700 -0.068 0.000 1.019 181 T CA 0.591 62.647 62.100 -0.074 0.000 1.152 181 T CB 0.224 69.058 68.868 -0.056 0.000 0.966 181 T HN 0.664 nan 8.240 nan 0.000 0.540 182 A N 3.408 126.118 122.820 -0.184 0.000 2.572 182 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 182 A C -1.915 175.533 177.584 -0.226 0.000 1.072 182 A CA -0.838 51.138 52.037 -0.101 0.000 0.691 182 A CB 1.350 20.324 19.000 -0.044 0.000 1.291 182 A HN 0.747 nan 8.150 nan 0.000 0.404 183 Y N 0.177 120.535 120.300 0.098 0.000 2.373 183 Y HA 0.619 5.169 4.550 -0.000 0.000 0.336 183 Y C 0.317 176.270 175.900 0.089 0.000 0.979 183 Y CA -0.410 57.773 58.100 0.139 0.000 1.080 183 Y CB 2.075 40.692 38.460 0.262 0.000 1.190 183 Y HN 0.802 nan 8.280 nan 0.000 0.446 184 R N 3.377 124.013 120.500 0.227 0.000 2.265 184 R HA 0.477 4.817 4.340 -0.000 0.000 0.319 184 R C -1.885 174.556 176.300 0.235 0.000 1.006 184 R CA -0.378 55.792 56.100 0.116 0.000 0.880 184 R CB 0.476 30.802 30.300 0.042 0.000 1.077 184 R HN 0.619 nan 8.270 nan 0.000 0.454 185 F N 4.951 124.906 119.950 0.009 0.000 2.564 185 F HA 0.340 4.867 4.527 -0.001 0.000 0.368 185 F C -1.129 174.759 175.800 0.148 0.000 1.127 185 F CA -1.249 56.819 58.000 0.113 0.000 1.170 185 F CB 0.720 39.854 39.000 0.224 0.000 1.397 185 F HN 0.553 nan 8.300 nan 0.000 0.493 186 D N 5.535 125.796 120.400 -0.232 0.000 2.304 186 D HA 0.328 4.968 4.640 -0.000 0.000 0.250 186 D C 0.176 176.261 176.300 -0.358 0.000 1.107 186 D CA 0.391 54.289 54.000 -0.171 0.000 0.885 186 D CB 1.836 42.656 40.800 0.033 0.000 1.192 186 D HN 0.381 nan 8.370 nan 0.000 0.436 187 I N 2.257 122.734 120.570 -0.155 0.000 2.412 187 I HA 0.300 4.470 4.170 -0.000 0.000 0.296 187 I C 0.466 176.636 176.117 0.088 0.000 0.987 187 I CA -0.718 60.507 61.300 -0.125 0.000 1.180 187 I CB 1.386 39.397 38.000 0.020 0.000 1.340 187 I HN -0.050 nan 8.210 nan 0.000 0.455 188 R N 6.065 126.594 120.500 0.049 0.000 2.337 188 R HA 0.439 4.779 4.340 -0.000 0.000 0.319 188 R C 0.510 176.906 176.300 0.160 0.000 0.954 188 R CA -0.503 55.665 56.100 0.112 0.000 0.840 188 R CB 1.900 32.203 30.300 0.005 0.000 1.164 188 R HN 0.671 nan 8.270 nan 0.000 0.472 189 I N 0.779 121.484 120.570 0.224 0.000 2.353 189 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 189 I C 1.010 177.267 176.117 0.233 0.000 1.119 189 I CA 1.371 62.848 61.300 0.296 0.000 1.417 189 I CB 0.210 38.292 38.000 0.138 0.000 1.078 189 I HN 0.436 nan 8.210 nan 0.000 0.421 190 Q N -0.202 119.671 119.800 0.121 0.000 2.379 190 Q HA 0.493 4.833 4.340 -0.000 0.000 0.278 190 Q C -0.524 175.491 176.000 0.025 0.000 1.068 190 Q CA 0.007 55.851 55.803 0.069 0.000 0.816 190 Q CB 2.322 31.086 28.738 0.043 0.000 1.387 190 Q HN 0.289 nan 8.270 nan 0.000 0.413 191 G N 1.986 110.789 108.800 0.006 0.000 2.526 191 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.250 191 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.250 191 G C -0.991 173.888 174.900 -0.034 0.000 1.289 191 G CA -0.359 44.730 45.100 -0.020 0.000 0.947 191 G HN 0.709 nan 8.290 nan 0.000 0.517 192 E N 0.945 121.116 120.200 -0.049 0.000 2.694 192 E HA 0.335 4.684 4.350 -0.000 0.000 0.250 192 E C 1.410 177.967 176.600 -0.071 0.000 0.963 192 E CA 1.612 57.977 56.400 -0.059 0.000 0.949 192 E CB -0.419 29.240 29.700 -0.069 0.000 0.911 192 E HN 2.349 nan 8.360 nan 0.000 0.500 193 G N 3.851 112.610 108.800 -0.068 0.000 2.176 193 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.252 193 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.252 193 G C 0.076 174.922 174.900 -0.090 0.000 1.024 193 G CA 0.405 45.457 45.100 -0.079 0.000 0.755 193 G HN 0.658 nan 8.290 nan 0.000 0.507 194 E N 0.919 121.072 120.200 -0.079 0.000 2.415 194 E HA 0.292 4.642 4.350 -0.000 0.000 0.263 194 E C 0.743 177.225 176.600 -0.197 0.000 0.995 194 E CA 0.248 56.596 56.400 -0.086 0.000 0.915 194 E CB 0.259 29.935 29.700 -0.040 0.000 0.951 194 E HN 0.241 nan 8.360 nan 0.000 0.449 195 T N 3.184 117.538 114.554 -0.333 0.000 2.928 195 T HA 0.042 4.392 4.350 -0.000 0.000 0.305 195 T C 0.012 174.209 174.700 -0.839 0.000 1.035 195 T CA -0.580 61.192 62.100 -0.547 0.000 1.145 195 T CB 0.827 69.282 68.868 -0.690 0.000 0.963 195 T HN 0.249 nan 8.240 nan 0.000 0.545 196 V N 4.163 123.722 119.914 -0.591 0.000 2.655 196 V HA 0.239 4.359 4.120 -0.000 0.000 0.300 196 V C -0.257 175.308 176.094 -0.881 0.000 1.044 196 V CA 0.299 62.249 62.300 -0.584 0.000 1.095 196 V CB -0.189 31.368 31.823 -0.443 0.000 0.952 196 V HN 0.631 nan 8.190 nan 0.000 0.485 197 F N 4.169 123.883 119.950 -0.393 0.000 2.546 197 F HA 0.712 5.239 4.527 -0.000 0.000 0.320 197 F C -0.250 175.307 175.800 -0.405 0.000 1.076 197 F CA -0.864 56.924 58.000 -0.353 0.000 0.928 197 F CB 1.574 40.478 39.000 -0.159 0.000 1.189 197 F HN 0.242 nan 8.300 nan 0.000 0.465 198 F N 0.494 120.639 119.950 0.325 0.000 2.541 198 F HA 0.529 5.056 4.527 -0.001 0.000 0.331 198 F C -0.303 175.576 175.800 0.130 0.000 1.057 198 F CA -1.026 57.123 58.000 0.248 0.000 0.975 198 F CB 1.318 40.540 39.000 0.370 0.000 1.246 198 F HN 0.270 nan 8.300 nan 0.000 0.484 199 D N 0.527 121.110 120.400 0.304 0.000 2.780 199 D HA 0.612 5.251 4.640 -0.000 0.000 0.242 199 D C -1.240 175.123 176.300 0.106 0.000 1.135 199 D CA -0.229 53.782 54.000 0.017 0.000 0.859 199 D CB 1.470 42.291 40.800 0.034 0.000 1.530 199 D HN 0.319 nan 8.370 nan 0.000 0.493 200 F N 0.000 119.945 119.950 -0.008 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.968 58.000 -0.053 0.000 1.383 200 F CB 0.000 38.933 39.000 -0.112 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574