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 3pcf_1_F 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 1.310 121.882 120.570 0.002 0.000 2.474 2 I HA 0.265 4.434 4.170 -0.001 0.000 0.287 2 I C 0.314 176.432 176.117 0.002 0.000 1.048 2 I CA 0.029 61.330 61.300 0.002 0.000 1.383 2 I CB 0.541 38.542 38.000 0.002 0.000 1.412 2 I HN 0.287 nan 8.210 nan 0.000 0.531 3 E N 5.458 125.658 120.200 0.001 0.000 2.210 3 E HA 0.482 4.832 4.350 -0.001 0.000 0.266 3 E C -0.738 175.863 176.600 0.001 0.000 0.883 3 E CA -0.891 55.510 56.400 0.001 0.000 0.761 3 E CB 2.769 32.469 29.700 0.000 0.000 1.156 3 E HN 0.206 nan 8.360 nan 0.000 0.412 4 L N 1.208 122.432 121.223 0.001 0.000 2.544 4 L HA 0.415 4.754 4.340 -0.001 0.000 0.256 4 L C 0.352 177.222 176.870 -0.000 0.000 1.097 4 L CA -0.724 54.116 54.840 0.001 0.000 0.812 4 L CB 0.232 42.291 42.059 0.001 0.000 1.440 4 L HN 0.445 nan 8.230 nan 0.000 0.496 5 L N 2.490 123.713 121.223 -0.000 0.000 2.456 5 L HA 0.193 4.532 4.340 -0.001 0.000 0.272 5 L C -1.826 175.044 176.870 -0.001 0.000 1.189 5 L CA -1.519 53.321 54.840 -0.001 0.000 0.846 5 L CB -0.160 41.898 42.059 -0.001 0.000 1.111 5 L HN 0.472 nan 8.230 nan 0.000 0.475 6 P HA 0.120 nan 4.420 nan 0.000 0.279 6 P C -0.664 176.636 177.300 -0.001 0.000 1.239 6 P CA -0.550 62.549 63.100 -0.001 0.000 0.789 6 P CB 0.839 32.538 31.700 -0.002 0.000 0.933 7 E N 1.317 121.517 120.200 0.000 0.000 2.392 7 E HA 0.067 4.417 4.350 -0.001 0.000 0.264 7 E C -0.437 176.165 176.600 0.003 0.000 1.024 7 E CA -0.207 56.195 56.400 0.003 0.000 0.903 7 E CB 0.373 30.076 29.700 0.006 0.000 0.963 7 E HN 0.348 nan 8.360 nan 0.000 0.432 8 T N 6.631 121.188 114.554 0.005 0.000 2.871 8 T HA 0.081 4.430 4.350 -0.001 0.000 0.296 8 T C -2.134 172.571 174.700 0.009 0.000 0.998 8 T CA -0.934 61.169 62.100 0.005 0.000 1.162 8 T CB 0.274 69.145 68.868 0.005 0.000 0.947 8 T HN 0.412 nan 8.240 nan 0.000 0.536 9 P HA 0.179 nan 4.420 nan 0.000 0.268 9 P C -0.119 177.189 177.300 0.014 0.000 1.205 9 P CA -0.355 62.747 63.100 0.004 0.000 0.771 9 P CB 0.575 32.274 31.700 -0.002 0.000 0.858 10 S N 2.057 117.768 115.700 0.018 0.000 2.632 10 S HA 0.300 4.769 4.470 -0.001 0.000 0.267 10 S C -0.487 174.129 174.600 0.026 0.000 1.276 10 S CA -0.355 57.870 58.200 0.041 0.000 0.998 10 S CB 0.095 63.325 63.200 0.051 0.000 0.953 10 S HN 0.388 nan 8.310 nan 0.000 0.547 11 Q N 0.963 120.787 119.800 0.040 0.000 2.418 11 Q HA 0.247 4.586 4.340 -0.001 0.000 0.282 11 Q C -0.644 175.381 176.000 0.041 0.000 1.044 11 Q CA -0.630 55.187 55.803 0.023 0.000 0.813 11 Q CB 1.537 30.282 28.738 0.011 0.000 1.428 11 Q HN 0.809 nan 8.270 nan 0.000 0.402 12 T N -0.069 114.499 114.554 0.023 0.000 2.906 12 T HA 0.158 4.507 4.350 -0.001 0.000 0.320 12 T C 1.199 175.915 174.700 0.027 0.000 1.088 12 T CA 0.860 62.979 62.100 0.031 0.000 1.120 12 T CB 0.532 69.399 68.868 -0.002 0.000 1.000 12 T HN 0.634 nan 8.240 nan 0.000 0.550 13 A N 3.422 126.271 122.820 0.048 0.000 1.968 13 A HA 0.472 4.792 4.320 -0.001 0.000 0.217 13 A C 1.487 179.026 177.584 -0.075 0.000 1.169 13 A CA 1.136 53.158 52.037 -0.024 0.000 0.638 13 A CB -1.393 17.592 19.000 -0.024 0.000 0.812 13 A HN 2.042 nan 8.150 nan 0.000 0.446 14 G N -1.609 107.148 108.800 -0.072 0.000 2.756 14 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.678 14 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.678 14 G C -1.285 173.475 174.900 -0.233 0.000 1.349 14 G CA -0.147 44.873 45.100 -0.132 0.000 0.847 14 G HN 0.215 nan 8.290 nan 0.000 0.548 15 P HA -0.031 nan 4.420 nan 0.000 0.222 15 P C 0.784 177.711 177.300 -0.621 0.000 1.153 15 P CA 1.511 64.261 63.100 -0.583 0.000 0.798 15 P CB 0.011 31.193 31.700 -0.864 0.000 0.796 16 Y N -0.651 119.600 120.300 -0.081 0.000 2.537 16 Y HA 0.128 4.678 4.550 -0.001 0.000 0.303 16 Y C 2.262 178.090 175.900 -0.120 0.000 1.176 16 Y CA -0.771 57.293 58.100 -0.060 0.000 1.273 16 Y CB -1.319 37.118 38.460 -0.038 0.000 1.110 16 Y HN -0.210 nan 8.280 nan 0.000 0.518 17 V N -0.023 119.769 119.914 -0.204 0.000 2.546 17 V HA -0.362 3.757 4.120 -0.001 0.000 0.254 17 V C 1.886 177.829 176.094 -0.251 0.000 1.076 17 V CA 2.241 64.360 62.300 -0.301 0.000 1.087 17 V CB -0.289 31.267 31.823 -0.445 0.000 0.674 17 V HN 0.582 nan 8.190 nan 0.000 0.470 18 H N 0.381 119.478 119.070 0.044 0.000 2.319 18 H HA -0.195 4.361 4.556 -0.001 0.000 0.297 18 H C 2.333 177.678 175.328 0.029 0.000 1.097 18 H CA 2.436 58.540 56.048 0.094 0.000 1.285 18 H CB -0.368 29.547 29.762 0.255 0.000 1.368 18 H HN 0.626 nan 8.280 nan 0.000 0.495 19 I N -0.320 120.347 120.570 0.160 0.000 2.315 19 I HA -0.168 4.002 4.170 -0.001 0.000 0.251 19 I C 2.272 178.394 176.117 0.008 0.000 1.125 19 I CA 2.025 63.369 61.300 0.074 0.000 1.392 19 I CB -0.385 37.654 38.000 0.064 0.000 1.065 19 I HN 0.254 nan 8.210 nan 0.000 0.424 20 G N 1.334 110.113 108.800 -0.036 0.000 2.441 20 G HA2 0.134 4.093 3.960 -0.001 0.000 0.212 20 G HA3 0.134 4.093 3.960 -0.001 0.000 0.212 20 G C 1.470 176.314 174.900 -0.094 0.000 1.164 20 G CA 0.382 45.434 45.100 -0.080 0.000 0.811 20 G HN 0.442 nan 8.290 nan 0.000 0.535 21 L N -0.195 120.942 121.223 -0.143 0.000 2.858 21 L HA 0.539 4.879 4.340 -0.001 0.000 0.251 21 L C 0.798 177.752 176.870 0.142 0.000 1.149 21 L CA 0.103 54.886 54.840 -0.095 0.000 0.955 21 L CB 0.950 42.672 42.059 -0.562 0.000 1.289 21 L HN 0.201 nan 8.230 nan 0.000 0.542 22 A N -0.201 122.686 122.820 0.113 0.000 3.422 22 A HA 0.425 4.744 4.320 -0.001 0.000 0.271 22 A C 0.474 177.999 177.584 -0.098 0.000 1.104 22 A CA -0.338 51.721 52.037 0.036 0.000 0.899 22 A CB 0.127 19.368 19.000 0.401 0.000 1.309 22 A HN 0.052 nan 8.150 nan 0.000 0.580 23 L N 0.679 121.821 121.223 -0.136 0.000 1.978 23 L HA -0.242 4.097 4.340 -0.001 0.000 0.218 23 L C 2.683 179.460 176.870 -0.155 0.000 1.075 23 L CA 2.781 57.558 54.840 -0.106 0.000 0.767 23 L CB -0.890 41.121 42.059 -0.079 0.000 0.890 23 L HN 0.755 nan 8.230 nan 0.000 0.434 24 E N 0.381 120.409 120.200 -0.287 0.000 2.068 24 E HA -0.308 4.041 4.350 -0.001 0.000 0.207 24 E C 2.127 178.601 176.600 -0.212 0.000 1.032 24 E CA 1.767 58.005 56.400 -0.270 0.000 0.839 24 E CB -1.384 28.071 29.700 -0.409 0.000 0.758 24 E HN 0.405 nan 8.360 nan 0.000 0.457 25 A N 1.306 123.954 122.820 -0.287 0.000 1.917 25 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 25 A C 2.466 179.991 177.584 -0.100 0.000 1.182 25 A CA 2.656 54.508 52.037 -0.307 0.000 0.633 25 A CB -1.101 17.614 19.000 -0.475 0.000 0.819 25 A HN 0.459 nan 8.150 nan 0.000 0.448 26 A N -1.634 121.214 122.820 0.046 0.000 2.172 26 A HA 0.355 4.674 4.320 -0.001 0.000 0.216 26 A C 1.831 179.484 177.584 0.115 0.000 1.154 26 A CA 1.359 53.507 52.037 0.185 0.000 0.701 26 A CB -1.144 17.958 19.000 0.170 0.000 0.789 26 A HN 2.077 nan 8.150 nan 0.000 0.465 27 G N -0.593 108.229 108.800 0.036 0.000 2.256 27 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.272 27 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.272 27 G C -0.456 174.448 174.900 0.006 0.000 1.076 27 G CA 0.187 45.297 45.100 0.016 0.000 0.882 27 G HN 0.499 nan 8.290 nan 0.000 0.497 28 N N 0.353 119.047 118.700 -0.011 0.000 2.292 28 N HA 0.619 5.359 4.740 -0.001 0.000 0.303 28 N C -2.407 173.084 175.510 -0.032 0.000 1.140 28 N CA -1.572 51.470 53.050 -0.015 0.000 0.788 28 N CB 2.166 40.649 38.487 -0.007 0.000 1.361 28 N HN 0.100 nan 8.380 nan 0.000 0.489 29 P HA 0.037 nan 4.420 nan 0.000 0.265 29 P C -0.117 177.162 177.300 -0.034 0.000 1.193 29 P CA 0.064 63.147 63.100 -0.028 0.000 0.765 29 P CB 0.196 31.885 31.700 -0.018 0.000 0.823 30 T N 1.641 116.171 114.554 -0.041 0.000 2.849 30 T HA 0.498 4.848 4.350 -0.001 0.000 0.276 30 T C 0.583 175.272 174.700 -0.018 0.000 0.971 30 T CA -0.759 61.316 62.100 -0.041 0.000 0.949 30 T CB 1.162 69.993 68.868 -0.062 0.000 1.093 30 T HN 0.284 nan 8.240 nan 0.000 0.545 31 R N -0.281 120.215 120.500 -0.006 0.000 2.602 31 R HA 0.360 4.700 4.340 -0.001 0.000 0.237 31 R C 1.121 177.431 176.300 0.017 0.000 1.219 31 R CA -0.825 55.279 56.100 0.007 0.000 1.121 31 R CB 0.294 30.602 30.300 0.013 0.000 1.408 31 R HN 0.627 nan 8.270 nan 0.000 0.559 32 D N 1.063 121.477 120.400 0.023 0.000 2.108 32 D HA -0.158 4.481 4.640 -0.001 0.000 0.190 32 D C -0.024 176.304 176.300 0.048 0.000 0.995 32 D CA 1.731 55.749 54.000 0.030 0.000 0.834 32 D CB 0.174 40.993 40.800 0.031 0.000 0.967 32 D HN 0.355 nan 8.370 nan 0.000 0.446 33 Q N 0.632 120.468 119.800 0.061 0.000 2.271 33 Q HA 0.374 4.713 4.340 -0.001 0.000 0.258 33 Q C -0.484 175.580 176.000 0.107 0.000 0.936 33 Q CA -0.364 55.497 55.803 0.095 0.000 0.909 33 Q CB 2.063 30.867 28.738 0.109 0.000 1.253 33 Q HN 0.070 nan 8.270 nan 0.000 0.440 34 E N 2.452 122.740 120.200 0.147 0.000 2.331 34 E HA 0.372 4.721 4.350 -0.001 0.000 0.275 34 E C -0.935 175.831 176.600 0.276 0.000 0.895 34 E CA -0.667 55.832 56.400 0.165 0.000 0.753 34 E CB 2.267 32.028 29.700 0.103 0.000 1.216 34 E HN 0.515 nan 8.360 nan 0.000 0.434 35 I N 2.474 123.219 120.570 0.292 0.000 2.337 35 I HA 0.273 4.443 4.170 -0.001 0.000 0.291 35 I C 0.287 176.694 176.117 0.482 0.000 1.046 35 I CA -0.155 61.354 61.300 0.349 0.000 1.324 35 I CB 0.724 38.817 38.000 0.156 0.000 1.409 35 I HN 0.330 nan 8.210 nan 0.000 0.494 36 W N 5.846 127.240 121.300 0.157 0.000 4.003 36 W HA 0.195 4.854 4.660 -0.001 0.000 0.413 36 W C 0.228 176.790 176.519 0.072 0.000 1.209 36 W CA -0.492 56.916 57.345 0.105 0.000 0.900 36 W CB 1.172 30.697 29.460 0.108 0.000 2.040 36 W HN 0.523 nan 8.180 nan 0.000 0.640 37 N N 1.681 119.962 118.700 -0.697 0.000 2.313 37 N HA 0.019 4.759 4.740 -0.001 0.000 0.207 37 N C -0.266 175.199 175.510 -0.075 0.000 1.141 37 N CA -0.008 52.741 53.050 -0.502 0.000 0.830 37 N CB -0.140 37.916 38.487 -0.718 0.000 1.008 37 N HN 0.258 nan 8.380 nan 0.000 0.481 38 R N 0.579 121.102 120.500 0.039 0.000 2.335 38 R HA 0.291 4.631 4.340 -0.001 0.000 0.302 38 R C -0.129 176.183 176.300 0.019 0.000 1.147 38 R CA -0.448 55.717 56.100 0.107 0.000 1.111 38 R CB 0.204 30.571 30.300 0.112 0.000 1.122 38 R HN -0.053 nan 8.270 nan 0.000 0.557 39 L N 2.220 123.414 121.223 -0.048 0.000 2.270 39 L HA 0.292 4.631 4.340 -0.001 0.000 0.210 39 L C 0.757 177.470 176.870 -0.262 0.000 1.104 39 L CA 1.113 55.813 54.840 -0.234 0.000 0.804 39 L CB -0.001 41.844 42.059 -0.357 0.000 0.937 39 L HN 0.600 nan 8.230 nan 0.000 0.450 40 A N -0.637 122.164 122.820 -0.031 0.000 2.342 40 A HA 0.564 4.884 4.320 -0.001 0.000 0.323 40 A C -0.235 177.417 177.584 0.113 0.000 1.125 40 A CA -0.610 51.476 52.037 0.081 0.000 0.785 40 A CB 0.700 19.720 19.000 0.034 0.000 1.221 40 A HN 0.027 nan 8.150 nan 0.000 0.463 41 K N 2.624 123.104 120.400 0.133 0.000 2.118 41 K HA 0.338 4.658 4.320 -0.001 0.000 0.267 41 K C -1.851 174.902 176.600 0.255 0.000 0.991 41 K CA -1.884 54.486 56.287 0.138 0.000 0.916 41 K CB 1.248 33.800 32.500 0.086 0.000 1.041 41 K HN 0.310 nan 8.250 nan 0.000 0.455 42 P HA -0.249 nan 4.420 nan 0.000 0.218 42 P C 0.155 177.501 177.300 0.077 0.000 1.152 42 P CA 1.464 64.618 63.100 0.090 0.000 0.857 42 P CB 0.088 31.786 31.700 -0.004 0.000 0.787 43 D N -1.446 119.014 120.400 0.100 0.000 2.413 43 D HA 0.136 4.775 4.640 -0.001 0.000 0.237 43 D C 0.038 176.415 176.300 0.128 0.000 1.171 43 D CA -0.248 53.798 54.000 0.075 0.000 0.839 43 D CB -0.310 40.514 40.800 0.041 0.000 0.950 43 D HN 0.029 nan 8.370 nan 0.000 0.499 44 A N 2.092 125.067 122.820 0.258 0.000 2.301 44 A HA 0.483 4.803 4.320 -0.001 0.000 0.298 44 A C -2.235 175.474 177.584 0.208 0.000 1.185 44 A CA -1.387 50.762 52.037 0.188 0.000 0.830 44 A CB 0.627 19.704 19.000 0.129 0.000 1.112 44 A HN 0.090 nan 8.150 nan 0.000 0.508 45 P HA 0.392 nan 4.420 nan 0.000 0.269 45 P C 0.503 177.761 177.300 -0.070 0.000 1.209 45 P CA 1.279 64.376 63.100 -0.005 0.000 0.776 45 P CB 0.775 32.434 31.700 -0.068 0.000 0.876 46 G N 1.394 110.171 108.800 -0.037 0.000 2.525 46 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.685 46 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.685 46 G C -1.090 173.833 174.900 0.038 0.000 1.290 46 G CA -0.669 44.382 45.100 -0.081 0.000 0.915 46 G HN 0.691 nan 8.290 nan 0.000 0.548 47 E N 0.615 120.809 120.200 -0.010 0.000 1.941 47 E HA 0.285 4.635 4.350 -0.001 0.000 0.275 47 E C 0.586 177.243 176.600 0.096 0.000 1.113 47 E CA -0.497 55.938 56.400 0.058 0.000 0.878 47 E CB -0.204 29.491 29.700 -0.007 0.000 1.070 47 E HN 0.512 nan 8.360 nan 0.000 0.399 48 H N 4.543 123.615 119.070 0.003 0.000 2.871 48 H HA 0.181 4.737 4.556 -0.001 0.000 0.355 48 H C 0.560 175.925 175.328 0.060 0.000 1.092 48 H CA 0.438 56.513 56.048 0.045 0.000 1.420 48 H CB 0.638 30.434 29.762 0.056 0.000 1.400 48 H HN 0.503 nan 8.280 nan 0.000 0.604 49 I N -0.377 120.310 120.570 0.195 0.000 3.181 49 I HA 0.335 4.505 4.170 -0.001 0.000 0.311 49 I C -1.776 174.446 176.117 0.175 0.000 1.287 49 I CA -1.365 60.046 61.300 0.185 0.000 0.958 49 I CB 2.323 40.480 38.000 0.262 0.000 1.294 49 I HN 0.267 nan 8.210 nan 0.000 0.467 50 L N 3.862 125.172 121.223 0.146 0.000 2.319 50 L HA 0.660 4.999 4.340 -0.001 0.000 0.281 50 L C -1.566 175.357 176.870 0.089 0.000 1.005 50 L CA -0.357 54.522 54.840 0.065 0.000 0.828 50 L CB 1.357 43.439 42.059 0.038 0.000 1.227 50 L HN 0.636 nan 8.230 nan 0.000 0.415 51 L N 6.430 127.693 121.223 0.066 0.000 2.322 51 L HA 0.699 5.039 4.340 -0.001 0.000 0.279 51 L C -0.518 176.267 176.870 -0.141 0.000 1.036 51 L CA -0.733 54.175 54.840 0.114 0.000 0.807 51 L CB 1.662 43.886 42.059 0.274 0.000 1.226 51 L HN 0.625 nan 8.230 nan 0.000 0.433 52 L N 0.629 121.633 121.223 -0.366 0.000 2.540 52 L HA 1.040 5.380 4.340 -0.001 0.000 0.256 52 L C -0.805 175.446 176.870 -1.032 0.000 1.001 52 L CA -0.232 54.107 54.840 -0.836 0.000 0.843 52 L CB 1.513 43.304 42.059 -0.446 0.000 1.436 52 L HN 0.671 nan 8.230 nan 0.000 0.410 53 G N 0.948 108.868 108.800 -1.468 0.000 2.356 53 G HA2 0.471 4.430 3.960 -0.001 0.000 0.294 53 G HA3 0.471 4.430 3.960 -0.001 0.000 0.294 53 G C -2.128 172.384 174.900 -0.646 0.000 1.423 53 G CA -0.606 44.026 45.100 -0.781 0.000 0.806 53 G HN 0.806 nan 8.290 nan 0.000 0.527 54 Q N -1.304 118.396 119.800 -0.167 0.000 2.416 54 Q HA 0.725 5.065 4.340 -0.001 0.000 0.279 54 Q C -1.051 174.930 176.000 -0.031 0.000 1.101 54 Q CA -1.077 54.662 55.803 -0.107 0.000 0.830 54 Q CB 3.182 31.775 28.738 -0.242 0.000 1.402 54 Q HN 0.390 nan 8.270 nan 0.000 0.445 55 V N 1.589 121.414 119.914 -0.149 0.000 2.487 55 V HA 0.420 4.540 4.120 -0.001 0.000 0.298 55 V C -1.369 174.531 176.094 -0.324 0.000 1.028 55 V CA -0.782 61.468 62.300 -0.084 0.000 0.860 55 V CB 0.637 32.502 31.823 0.070 0.000 0.991 55 V HN 0.600 nan 8.190 nan 0.000 0.427 56 Y N 2.386 122.730 120.300 0.074 0.000 2.446 56 Y HA 0.589 5.139 4.550 -0.001 0.000 0.338 56 Y C 0.397 176.324 175.900 0.045 0.000 1.055 56 Y CA -1.056 57.076 58.100 0.053 0.000 1.101 56 Y CB 1.395 39.865 38.460 0.017 0.000 1.221 56 Y HN 0.818 nan 8.280 nan 0.000 0.460 57 D N -0.195 120.315 120.400 0.184 0.000 2.506 57 D HA 0.231 4.870 4.640 -0.001 0.000 0.272 57 D C 1.377 177.716 176.300 0.066 0.000 1.214 57 D CA -0.543 53.518 54.000 0.102 0.000 1.067 57 D CB 0.434 41.285 40.800 0.086 0.000 1.117 57 D HN 0.646 nan 8.370 nan 0.000 0.578 58 G N -1.027 107.790 108.800 0.027 0.000 2.498 58 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.219 58 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.219 58 G C 0.926 175.791 174.900 -0.058 0.000 1.119 58 G CA 0.192 45.290 45.100 -0.004 0.000 0.766 58 G HN 0.483 nan 8.290 nan 0.000 0.552 59 N N 0.349 118.978 118.700 -0.117 0.000 2.280 59 N HA 0.098 4.837 4.740 -0.001 0.000 0.192 59 N C 1.607 176.848 175.510 -0.448 0.000 1.109 59 N CA 0.815 53.691 53.050 -0.290 0.000 0.855 59 N CB 0.532 38.816 38.487 -0.339 0.000 0.974 59 N HN 0.364 nan 8.380 nan 0.000 0.482 60 G N 0.816 109.487 108.800 -0.215 0.000 2.136 60 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.242 60 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.242 60 G C -0.417 174.550 174.900 0.113 0.000 0.989 60 G CA -0.057 44.992 45.100 -0.085 0.000 0.682 60 G HN 0.542 nan 8.290 nan 0.000 0.522 61 H N -0.834 118.368 119.070 0.220 0.000 2.467 61 H HA 0.586 5.141 4.556 -0.001 0.000 0.331 61 H C 0.923 176.340 175.328 0.149 0.000 1.120 61 H CA -1.088 55.068 56.048 0.179 0.000 1.270 61 H CB 1.248 31.068 29.762 0.096 0.000 1.466 61 H HN 0.160 nan 8.280 nan 0.000 0.504 62 L N 2.660 124.000 121.223 0.195 0.000 2.456 62 L HA 0.040 4.379 4.340 -0.001 0.000 0.272 62 L C -0.271 176.616 176.870 0.029 0.000 1.189 62 L CA -0.351 54.462 54.840 -0.045 0.000 0.846 62 L CB 0.598 42.628 42.059 -0.049 0.000 1.111 62 L HN 0.392 nan 8.230 nan 0.000 0.475 63 V N 5.037 124.948 119.914 -0.006 0.000 2.288 63 V HA 0.204 4.323 4.120 -0.001 0.000 0.266 63 V C 1.031 177.190 176.094 0.108 0.000 1.048 63 V CA -0.292 62.045 62.300 0.061 0.000 0.842 63 V CB 0.717 32.576 31.823 0.061 0.000 1.064 63 V HN 0.715 nan 8.190 nan 0.000 0.472 64 R N 1.920 122.507 120.500 0.144 0.000 2.299 64 R HA 0.028 4.367 4.340 -0.001 0.000 0.197 64 R C 0.465 177.012 176.300 0.411 0.000 0.971 64 R CA 0.673 56.921 56.100 0.248 0.000 1.030 64 R CB 0.189 30.628 30.300 0.233 0.000 0.932 64 R HN 0.843 nan 8.270 nan 0.000 0.477 65 D N -0.550 120.040 120.400 0.316 0.000 2.462 65 D HA -0.013 4.627 4.640 -0.001 0.000 0.221 65 D C -0.000 176.495 176.300 0.326 0.000 1.173 65 D CA -0.363 53.875 54.000 0.398 0.000 0.831 65 D CB 0.172 41.054 40.800 0.136 0.000 1.001 65 D HN -0.078 nan 8.370 nan 0.000 0.499 66 S N -0.076 115.807 115.700 0.304 0.000 2.593 66 S HA 0.470 4.940 4.470 -0.001 0.000 0.269 66 S C -0.322 174.496 174.600 0.364 0.000 1.334 66 S CA -0.861 57.497 58.200 0.262 0.000 1.015 66 S CB 0.771 64.073 63.200 0.170 0.000 0.912 66 S HN 0.267 nan 8.310 nan 0.000 0.541 67 F N 1.175 121.222 119.950 0.162 0.000 2.561 67 F HA 0.724 5.251 4.527 -0.001 0.000 0.313 67 F C -1.886 174.008 175.800 0.155 0.000 1.126 67 F CA -1.140 56.957 58.000 0.161 0.000 0.918 67 F CB 1.116 40.178 39.000 0.103 0.000 1.199 67 F HN 0.522 nan 8.300 nan 0.000 0.444 68 L N 4.930 125.689 121.223 -0.773 0.000 2.370 68 L HA 0.560 4.899 4.340 -0.001 0.000 0.266 68 L C -1.056 175.356 176.870 -0.764 0.000 1.002 68 L CA -0.489 53.993 54.840 -0.596 0.000 0.818 68 L CB 2.393 44.062 42.059 -0.650 0.000 1.325 68 L HN 0.583 nan 8.230 nan 0.000 0.418 69 E N 1.593 121.576 120.200 -0.363 0.000 2.248 69 E HA 0.711 5.061 4.350 -0.001 0.000 0.267 69 E C -1.317 175.171 176.600 -0.187 0.000 0.877 69 E CA -0.870 55.355 56.400 -0.291 0.000 0.759 69 E CB 3.014 32.763 29.700 0.081 0.000 1.182 69 E HN 0.370 nan 8.360 nan 0.000 0.418 70 V N -0.674 119.037 119.914 -0.338 0.000 2.914 70 V HA 0.676 4.795 4.120 -0.001 0.000 0.314 70 V C -1.124 175.045 176.094 0.126 0.000 1.084 70 V CA -0.845 61.390 62.300 -0.108 0.000 0.963 70 V CB 2.364 34.069 31.823 -0.196 0.000 1.025 70 V HN 0.848 nan 8.190 nan 0.000 0.432 71 W N 4.855 126.189 121.300 0.057 0.000 2.968 71 W HA 0.663 5.323 4.660 -0.000 0.000 0.337 71 W C -1.500 175.176 176.519 0.263 0.000 1.060 71 W CA -0.430 57.046 57.345 0.219 0.000 1.240 71 W CB 2.147 31.757 29.460 0.250 0.000 1.370 71 W HN 1.036 nan 8.180 nan 0.000 0.459 72 Q N 3.618 123.318 119.800 -0.165 0.000 2.511 72 Q HA 0.799 5.139 4.340 -0.001 0.000 0.289 72 Q C -1.332 174.339 176.000 -0.548 0.000 1.021 72 Q CA -1.025 54.651 55.803 -0.211 0.000 0.785 72 Q CB 2.027 30.688 28.738 -0.129 0.000 1.472 72 Q HN 0.369 nan 8.270 nan 0.000 0.411 73 A N 1.065 123.336 122.820 -0.916 0.000 2.304 73 A HA 0.481 4.800 4.320 -0.001 0.000 0.271 73 A C -0.337 176.904 177.584 -0.570 0.000 1.091 73 A CA -0.062 51.345 52.037 -1.050 0.000 0.812 73 A CB 0.108 18.526 19.000 -0.970 0.000 1.056 73 A HN 0.858 nan 8.150 nan 0.000 0.489 74 D N 0.505 120.533 120.400 -0.620 0.000 2.348 74 D HA 0.355 4.994 4.640 -0.001 0.000 0.272 74 D C 1.184 177.103 176.300 -0.634 0.000 1.237 74 D CA 0.279 53.690 54.000 -0.982 0.000 1.042 74 D CB -0.054 40.125 40.800 -1.035 0.000 1.117 74 D HN 0.434 nan 8.370 nan 0.000 0.548 75 A N -0.786 121.684 122.820 -0.584 0.000 2.015 75 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 75 A C 1.594 179.006 177.584 -0.288 0.000 1.163 75 A CA 0.928 52.739 52.037 -0.376 0.000 0.646 75 A CB -0.719 18.094 19.000 -0.311 0.000 0.806 75 A HN 0.497 nan 8.150 nan 0.000 0.448 76 N N -0.243 118.287 118.700 -0.282 0.000 2.449 76 N HA 0.141 4.880 4.740 -0.001 0.000 0.191 76 N C 0.972 176.357 175.510 -0.208 0.000 1.161 76 N CA 0.925 53.853 53.050 -0.204 0.000 0.863 76 N CB 0.107 38.496 38.487 -0.163 0.000 0.980 76 N HN 0.609 nan 8.380 nan 0.000 0.458 77 G N 0.841 109.474 108.800 -0.279 0.000 2.225 77 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.264 77 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.264 77 G C -0.264 174.447 174.900 -0.314 0.000 1.060 77 G CA -0.020 44.902 45.100 -0.297 0.000 0.833 77 G HN 0.418 nan 8.290 nan 0.000 0.498 78 E N -0.950 119.040 120.200 -0.351 0.000 2.222 78 E HA 0.592 4.941 4.350 -0.001 0.000 0.267 78 E C -0.748 175.655 176.600 -0.329 0.000 0.884 78 E CA -1.018 55.227 56.400 -0.257 0.000 0.764 78 E CB 1.108 30.721 29.700 -0.145 0.000 1.169 78 E HN 0.212 nan 8.360 nan 0.000 0.413 79 Y N 2.116 122.358 120.300 -0.096 0.000 2.350 79 Y HA 0.137 4.687 4.550 -0.001 0.000 0.340 79 Y C 0.088 175.995 175.900 0.011 0.000 1.006 79 Y CA -0.500 57.515 58.100 -0.141 0.000 1.166 79 Y CB 1.048 39.457 38.460 -0.084 0.000 1.168 79 Y HN 0.231 nan 8.280 nan 0.000 0.502 80 Q N 4.045 123.947 119.800 0.170 0.000 2.456 80 Q HA 0.081 4.420 4.340 -0.001 0.000 0.234 80 Q C 0.219 176.435 176.000 0.360 0.000 1.061 80 Q CA -0.225 55.719 55.803 0.234 0.000 0.896 80 Q CB 0.861 29.751 28.738 0.253 0.000 1.233 80 Q HN 0.808 nan 8.270 nan 0.000 0.506 81 D N 0.548 121.183 120.400 0.392 0.000 2.271 81 D HA -0.045 4.594 4.640 -0.001 0.000 0.206 81 D C 0.348 176.831 176.300 0.305 0.000 0.967 81 D CA 0.098 54.372 54.000 0.456 0.000 0.867 81 D CB 0.151 41.172 40.800 0.369 0.000 0.960 81 D HN 0.295 nan 8.370 nan 0.000 0.509 82 A N 0.758 123.712 122.820 0.223 0.000 2.785 82 A HA 0.147 4.467 4.320 -0.001 0.000 0.294 82 A C -0.659 177.039 177.584 0.190 0.000 1.597 82 A CA -0.457 51.682 52.037 0.171 0.000 1.283 82 A CB -1.467 17.603 19.000 0.116 0.000 1.088 82 A HN 0.310 nan 8.150 nan 0.000 0.568 83 Y N 3.379 123.747 120.300 0.113 0.000 2.544 83 Y HA 0.266 4.815 4.550 -0.001 0.000 0.330 83 Y C 0.302 176.253 175.900 0.085 0.000 1.136 83 Y CA 0.881 59.051 58.100 0.116 0.000 1.417 83 Y CB 0.308 38.845 38.460 0.128 0.000 1.229 83 Y HN 0.705 nan 8.280 nan 0.000 0.532 84 N N 5.752 124.249 118.700 -0.339 0.000 2.452 84 N HA 0.103 4.842 4.740 -0.001 0.000 0.277 84 N C -0.276 175.036 175.510 -0.330 0.000 1.078 84 N CA -0.460 52.474 53.050 -0.193 0.000 0.947 84 N CB 1.242 39.699 38.487 -0.050 0.000 1.655 84 N HN 0.836 nan 8.380 nan 0.000 0.490 85 L N 2.028 123.139 121.223 -0.186 0.000 2.201 85 L HA -0.035 4.304 4.340 -0.001 0.000 0.212 85 L C 1.837 178.661 176.870 -0.077 0.000 1.105 85 L CA 1.086 55.851 54.840 -0.124 0.000 0.775 85 L CB -0.014 42.043 42.059 -0.004 0.000 0.913 85 L HN 0.625 nan 8.230 nan 0.000 0.440 86 E N -0.072 120.097 120.200 -0.052 0.000 2.110 86 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 86 E C 0.472 177.055 176.600 -0.028 0.000 0.988 86 E CA 0.169 56.555 56.400 -0.024 0.000 0.804 86 E CB -0.032 29.663 29.700 -0.009 0.000 0.745 86 E HN 0.416 nan 8.360 nan 0.000 0.458 87 N N 0.150 118.818 118.700 -0.055 0.000 2.237 87 N HA -0.119 4.620 4.740 -0.001 0.000 0.245 87 N C 0.388 175.891 175.510 -0.012 0.000 1.239 87 N CA 0.572 53.599 53.050 -0.037 0.000 0.842 87 N CB 0.599 39.037 38.487 -0.081 0.000 1.089 87 N HN 0.124 nan 8.380 nan 0.000 0.454 88 A N 1.428 124.272 122.820 0.040 0.000 2.016 88 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 88 A C 0.349 178.014 177.584 0.135 0.000 1.162 88 A CA 0.869 52.952 52.037 0.078 0.000 0.662 88 A CB -0.098 18.954 19.000 0.086 0.000 0.812 88 A HN 0.594 nan 8.150 nan 0.000 0.450 89 F N -0.492 119.429 119.950 -0.049 0.000 2.608 89 F HA 0.528 5.055 4.527 -0.001 0.000 0.309 89 F C -1.768 173.997 175.800 -0.058 0.000 1.103 89 F CA -1.209 56.753 58.000 -0.064 0.000 0.954 89 F CB 1.405 40.352 39.000 -0.088 0.000 1.267 89 F HN -0.048 nan 8.300 nan 0.000 0.444 90 N N 3.209 121.330 118.700 -0.965 0.000 2.258 90 N HA 0.203 4.942 4.740 -0.001 0.000 0.299 90 N C -0.339 174.623 175.510 -0.914 0.000 1.047 90 N CA -0.448 52.260 53.050 -0.571 0.000 0.814 90 N CB 2.233 40.510 38.487 -0.349 0.000 1.413 90 N HN 0.600 nan 8.380 nan 0.000 0.478 91 S N 0.676 116.232 115.700 -0.241 0.000 2.481 91 S HA 0.048 4.517 4.470 -0.001 0.000 0.231 91 S C 0.262 174.939 174.600 0.127 0.000 0.996 91 S CA 0.621 58.747 58.200 -0.124 0.000 0.942 91 S CB -0.064 62.961 63.200 -0.292 0.000 0.768 91 S HN 0.513 nan 8.310 nan 0.000 0.520 92 F N 0.528 120.655 119.950 0.295 0.000 2.507 92 F HA 0.695 5.222 4.527 -0.001 0.000 0.327 92 F C 0.340 176.268 175.800 0.214 0.000 1.068 92 F CA -0.303 57.944 58.000 0.411 0.000 0.965 92 F CB 1.429 40.714 39.000 0.475 0.000 1.192 92 F HN 0.024 nan 8.300 nan 0.000 0.476 93 G N 3.474 111.744 108.800 -0.883 0.000 2.600 93 G HA2 0.634 4.593 3.960 -0.001 0.000 0.293 93 G HA3 0.634 4.593 3.960 -0.001 0.000 0.293 93 G C -2.007 172.371 174.900 -0.870 0.000 1.408 93 G CA -1.116 43.610 45.100 -0.623 0.000 0.782 93 G HN 0.660 nan 8.290 nan 0.000 0.482 94 R N -0.764 119.414 120.500 -0.537 0.000 2.626 94 R HA 0.772 5.112 4.340 -0.001 0.000 0.274 94 R C -1.433 174.336 176.300 -0.884 0.000 1.031 94 R CA -0.742 55.033 56.100 -0.541 0.000 0.898 94 R CB 2.346 32.614 30.300 -0.052 0.000 1.222 94 R HN 0.668 nan 8.270 nan 0.000 0.455 95 T N -0.110 113.935 114.554 -0.848 0.000 2.821 95 T HA 0.808 5.157 4.350 -0.001 0.000 0.306 95 T C -1.776 172.745 174.700 -0.299 0.000 1.313 95 T CA -0.363 61.224 62.100 -0.855 0.000 1.012 95 T CB 1.957 70.517 68.868 -0.512 0.000 1.298 95 T HN 0.736 nan 8.240 nan 0.000 0.502 96 A N 1.182 124.059 122.820 0.094 0.000 2.594 96 A HA 0.832 5.152 4.320 -0.001 0.000 0.291 96 A C -0.133 177.637 177.584 0.310 0.000 1.105 96 A CA -0.502 51.738 52.037 0.339 0.000 0.694 96 A CB 1.310 20.692 19.000 0.637 0.000 1.291 96 A HN 1.114 nan 8.150 nan 0.000 0.410 97 T N -0.484 114.256 114.554 0.311 0.000 2.882 97 T HA 0.558 4.908 4.350 -0.001 0.000 0.287 97 T C 0.492 175.249 174.700 0.094 0.000 0.992 97 T CA 0.284 62.534 62.100 0.251 0.000 1.076 97 T CB 0.691 69.725 68.868 0.276 0.000 0.961 97 T HN 1.552 nan 8.240 nan 0.000 0.490 98 T N 1.213 115.783 114.554 0.026 0.000 2.928 98 T HA 0.138 4.487 4.350 -0.001 0.000 0.305 98 T C 0.696 175.413 174.700 0.029 0.000 1.035 98 T CA -0.589 61.452 62.100 -0.099 0.000 1.145 98 T CB -0.136 68.710 68.868 -0.036 0.000 0.963 98 T HN 0.434 nan 8.240 nan 0.000 0.545 99 F N 1.567 121.545 119.950 0.046 0.000 2.451 99 F HA 0.044 4.570 4.527 -0.001 0.000 0.299 99 F C 2.031 177.855 175.800 0.040 0.000 1.101 99 F CA 0.426 58.455 58.000 0.048 0.000 1.436 99 F CB -0.705 38.319 39.000 0.041 0.000 1.074 99 F HN 0.760 nan 8.300 nan 0.000 0.553 100 D N 0.010 120.506 120.400 0.160 0.000 2.844 100 D HA 0.086 4.725 4.640 -0.001 0.000 0.271 100 D C 2.194 178.537 176.300 0.071 0.000 1.386 100 D CA 0.773 54.834 54.000 0.102 0.000 1.053 100 D CB -0.920 39.923 40.800 0.073 0.000 1.107 100 D HN 0.085 nan 8.370 nan 0.000 0.395 101 A N 0.606 123.453 122.820 0.046 0.000 1.940 101 A HA 0.161 4.481 4.320 -0.001 0.000 0.219 101 A C 2.035 179.635 177.584 0.027 0.000 1.176 101 A CA 2.781 54.835 52.037 0.028 0.000 0.631 101 A CB -1.343 17.665 19.000 0.012 0.000 0.814 101 A HN 0.979 nan 8.150 nan 0.000 0.446 102 G N -0.971 107.856 108.800 0.045 0.000 2.198 102 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.257 102 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.257 102 G C -0.145 174.770 174.900 0.025 0.000 1.042 102 G CA 0.599 45.732 45.100 0.056 0.000 0.791 102 G HN 0.808 nan 8.290 nan 0.000 0.502 103 E N -0.237 119.970 120.200 0.012 0.000 2.256 103 E HA 0.648 4.998 4.350 -0.001 0.000 0.267 103 E C 0.481 177.090 176.600 0.015 0.000 0.892 103 E CA -1.410 54.947 56.400 -0.073 0.000 0.775 103 E CB 1.290 30.908 29.700 -0.137 0.000 1.207 103 E HN 0.420 nan 8.360 nan 0.000 0.420 104 W N 2.203 123.501 121.300 -0.005 0.000 2.639 104 W HA 0.672 5.331 4.660 -0.001 0.000 0.347 104 W C -1.019 175.471 176.519 -0.050 0.000 1.067 104 W CA -0.933 56.397 57.345 -0.025 0.000 1.218 104 W CB 0.874 30.312 29.460 -0.037 0.000 1.393 104 W HN 0.541 nan 8.180 nan 0.000 0.557 105 T N 0.179 114.853 114.554 0.199 0.000 2.916 105 T HA 0.671 5.020 4.350 -0.001 0.000 0.305 105 T C -1.801 172.904 174.700 0.008 0.000 1.119 105 T CA -0.720 61.376 62.100 -0.005 0.000 1.008 105 T CB 2.231 71.029 68.868 -0.117 0.000 1.129 105 T HN 0.500 nan 8.240 nan 0.000 0.480 106 L N 1.661 122.821 121.223 -0.106 0.000 2.409 106 L HA 0.596 4.935 4.340 -0.001 0.000 0.262 106 L C -1.366 175.291 176.870 -0.354 0.000 0.992 106 L CA -0.511 54.236 54.840 -0.156 0.000 0.817 106 L CB 2.165 44.265 42.059 0.068 0.000 1.350 106 L HN 0.866 nan 8.230 nan 0.000 0.411 107 H N 2.822 121.911 119.070 0.032 0.000 2.638 107 H HA 0.621 5.177 4.556 -0.001 0.000 0.317 107 H C -0.619 174.733 175.328 0.041 0.000 1.006 107 H CA -0.220 55.862 56.048 0.058 0.000 1.222 107 H CB 1.913 31.710 29.762 0.059 0.000 1.419 107 H HN 0.674 nan 8.280 nan 0.000 0.489 108 T N 1.491 116.128 114.554 0.137 0.000 2.627 108 T HA 0.454 4.804 4.350 -0.001 0.000 0.294 108 T C -1.181 173.535 174.700 0.026 0.000 1.230 108 T CA -0.291 61.867 62.100 0.096 0.000 1.084 108 T CB 0.967 69.895 68.868 0.099 0.000 1.693 108 T HN 0.358 nan 8.240 nan 0.000 0.465 109 V N 0.292 120.214 119.914 0.014 0.000 2.823 109 V HA 0.728 4.848 4.120 -0.001 0.000 0.312 109 V C -0.325 175.692 176.094 -0.128 0.000 1.072 109 V CA -1.083 61.140 62.300 -0.128 0.000 0.937 109 V CB 1.574 33.211 31.823 -0.309 0.000 1.013 109 V HN 0.932 nan 8.190 nan 0.000 0.430 110 K N 4.704 124.983 120.400 -0.202 0.000 2.447 110 K HA 0.272 4.591 4.320 -0.001 0.000 0.281 110 K C -2.209 174.189 176.600 -0.336 0.000 1.031 110 K CA -1.199 54.859 56.287 -0.381 0.000 1.019 110 K CB 0.644 32.850 32.500 -0.491 0.000 0.918 110 K HN 0.706 nan 8.250 nan 0.000 0.476 111 P HA 0.049 nan 4.420 nan 0.000 0.275 111 P C -0.134 176.982 177.300 -0.307 0.000 1.228 111 P CA -0.364 62.542 63.100 -0.323 0.000 0.786 111 P CB 1.035 32.551 31.700 -0.307 0.000 0.927 112 G N 1.431 110.037 108.800 -0.324 0.000 2.616 112 G HA2 0.336 4.296 3.960 -0.001 0.000 0.268 112 G HA3 0.336 4.296 3.960 -0.001 0.000 0.268 112 G C -0.430 174.339 174.900 -0.219 0.000 1.213 112 G CA -0.568 44.385 45.100 -0.246 0.000 0.926 112 G HN 0.377 nan 8.290 nan 0.000 0.523 113 V N 0.127 119.956 119.914 -0.141 0.000 2.583 113 V HA 0.421 4.540 4.120 -0.001 0.000 0.287 113 V C 0.630 176.680 176.094 -0.075 0.000 1.051 113 V CA -0.266 61.988 62.300 -0.076 0.000 1.010 113 V CB 0.968 32.772 31.823 -0.032 0.000 0.988 113 V HN 0.736 nan 8.190 nan 0.000 0.478 114 V N 2.693 122.593 119.914 -0.023 0.000 3.001 114 V HA 0.754 4.874 4.120 -0.001 0.000 0.314 114 V C -0.516 175.613 176.094 0.059 0.000 1.099 114 V CA -1.038 61.268 62.300 0.010 0.000 0.989 114 V CB 2.356 34.197 31.823 0.031 0.000 1.040 114 V HN 0.730 nan 8.190 nan 0.000 0.434 115 N N 2.538 121.268 118.700 0.050 0.000 2.482 115 N HA 0.408 5.148 4.740 -0.001 0.000 0.279 115 N C -0.283 175.254 175.510 0.045 0.000 1.182 115 N CA -0.466 52.609 53.050 0.042 0.000 0.969 115 N CB 0.997 39.499 38.487 0.025 0.000 1.201 115 N HN 1.030 nan 8.380 nan 0.000 0.523 116 N N -0.573 118.142 118.700 0.025 0.000 2.322 116 N HA 0.194 4.933 4.740 -0.001 0.000 0.270 116 N C 0.773 176.288 175.510 0.007 0.000 1.286 116 N CA -0.228 52.826 53.050 0.006 0.000 0.948 116 N CB -0.145 38.334 38.487 -0.014 0.000 1.164 116 N HN 0.459 nan 8.380 nan 0.000 0.551 117 A N -0.682 122.136 122.820 -0.004 0.000 1.933 117 A HA 0.033 4.353 4.320 -0.001 0.000 0.218 117 A C 2.046 179.632 177.584 0.003 0.000 1.175 117 A CA 2.039 54.076 52.037 -0.000 0.000 0.628 117 A CB -1.455 17.541 19.000 -0.007 0.000 0.814 117 A HN 0.888 nan 8.150 nan 0.000 0.444 118 A N -1.887 120.933 122.820 0.000 0.000 2.235 118 A HA 0.384 4.703 4.320 -0.001 0.000 0.208 118 A C 1.851 179.438 177.584 0.004 0.000 1.172 118 A CA 1.281 53.319 52.037 0.002 0.000 0.786 118 A CB -0.967 18.033 19.000 -0.001 0.000 0.804 118 A HN 1.903 nan 8.150 nan 0.000 0.479 119 G N -1.925 106.880 108.800 0.007 0.000 2.157 119 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.248 119 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.248 119 G C 0.135 175.040 174.900 0.009 0.000 0.979 119 G CA 0.145 45.250 45.100 0.009 0.000 0.650 119 G HN 0.799 nan 8.290 nan 0.000 0.529 120 V N 3.070 122.989 119.914 0.008 0.000 2.432 120 V HA 0.440 4.560 4.120 -0.001 0.000 0.275 120 V C -1.339 174.764 176.094 0.016 0.000 1.043 120 V CA -1.551 60.754 62.300 0.008 0.000 0.925 120 V CB 1.457 33.282 31.823 0.004 0.000 0.985 120 V HN 0.195 nan 8.190 nan 0.000 0.466 121 P HA 0.142 nan 4.420 nan 0.000 0.268 121 P C -0.610 176.718 177.300 0.047 0.000 1.205 121 P CA 0.115 63.233 63.100 0.031 0.000 0.771 121 P CB 0.602 32.315 31.700 0.022 0.000 0.858 122 M N 1.754 121.403 119.600 0.082 0.000 2.423 122 M HA 0.492 4.972 4.480 -0.001 0.000 0.335 122 M C 0.630 177.051 176.300 0.202 0.000 1.177 122 M CA -0.898 54.481 55.300 0.132 0.000 1.038 122 M CB 1.970 34.658 32.600 0.147 0.000 1.641 122 M HN 0.320 nan 8.290 nan 0.000 0.455 123 A N 3.345 126.325 122.820 0.266 0.000 2.425 123 A HA 0.439 4.759 4.320 -0.001 0.000 0.242 123 A C -2.340 175.490 177.584 0.410 0.000 1.077 123 A CA -1.105 51.115 52.037 0.304 0.000 0.781 123 A CB -0.838 18.339 19.000 0.295 0.000 1.020 123 A HN 0.444 nan 8.150 nan 0.000 0.494 124 P HA 0.121 nan 4.420 nan 0.000 0.264 124 P C -0.626 176.783 177.300 0.182 0.000 1.183 124 P CA 0.996 64.169 63.100 0.122 0.000 0.763 124 P CB 0.183 31.915 31.700 0.054 0.000 0.807 125 H N 1.343 120.373 119.070 -0.067 0.000 3.014 125 H HA 0.536 5.091 4.556 -0.001 0.000 0.337 125 H C -1.453 173.734 175.328 -0.236 0.000 1.320 125 H CA -1.079 54.723 56.048 -0.410 0.000 1.128 125 H CB 0.820 30.024 29.762 -0.929 0.000 1.862 125 H HN 0.192 nan 8.280 nan 0.000 0.536 126 I N 2.287 122.688 120.570 -0.282 0.000 2.418 126 I HA 0.159 4.329 4.170 -0.001 0.000 0.287 126 I C -0.444 175.658 176.117 -0.026 0.000 1.008 126 I CA -0.836 60.372 61.300 -0.153 0.000 1.104 126 I CB 1.626 39.521 38.000 -0.174 0.000 1.264 126 I HN 0.377 nan 8.210 nan 0.000 0.438 127 N N 7.725 126.508 118.700 0.137 0.000 2.458 127 N HA 0.461 5.201 4.740 -0.001 0.000 0.270 127 N C -0.633 174.991 175.510 0.189 0.000 1.102 127 N CA 0.049 53.232 53.050 0.222 0.000 0.967 127 N CB 1.889 40.582 38.487 0.344 0.000 1.078 127 N HN 0.454 nan 8.380 nan 0.000 0.471 128 I N 0.785 121.470 120.570 0.193 0.000 2.569 128 I HA 0.236 4.405 4.170 -0.001 0.000 0.296 128 I C -0.109 176.151 176.117 0.239 0.000 1.028 128 I CA -0.639 60.744 61.300 0.139 0.000 1.082 128 I CB 1.920 39.958 38.000 0.063 0.000 1.264 128 I HN 0.215 nan 8.210 nan 0.000 0.429 129 S N 5.665 121.459 115.700 0.157 0.000 2.552 129 S HA 0.525 4.995 4.470 -0.001 0.000 0.314 129 S C -0.778 173.757 174.600 -0.109 0.000 1.099 129 S CA -0.449 57.798 58.200 0.078 0.000 1.070 129 S CB 1.655 64.968 63.200 0.188 0.000 0.998 129 S HN 0.375 nan 8.310 nan 0.000 0.474 130 L N 4.488 125.550 121.223 -0.268 0.000 2.295 130 L HA 0.749 5.089 4.340 -0.001 0.000 0.285 130 L C -1.718 174.921 176.870 -0.385 0.000 1.035 130 L CA -0.106 54.610 54.840 -0.205 0.000 0.806 130 L CB 0.190 42.178 42.059 -0.118 0.000 1.214 130 L HN 0.497 nan 8.230 nan 0.000 0.426 131 F N 4.118 124.114 119.950 0.077 0.000 2.563 131 F HA 0.941 5.467 4.527 -0.001 0.000 0.316 131 F C 0.222 176.083 175.800 0.100 0.000 1.076 131 F CA -0.270 57.806 58.000 0.127 0.000 0.921 131 F CB 1.915 41.057 39.000 0.238 0.000 1.209 131 F HN 0.726 nan 8.300 nan 0.000 0.462 132 A N 1.478 124.437 122.820 0.231 0.000 2.549 132 A HA 0.537 4.857 4.320 -0.001 0.000 0.297 132 A C -1.074 176.531 177.584 0.036 0.000 0.983 132 A CA -1.263 50.839 52.037 0.109 0.000 0.654 132 A CB 0.836 19.890 19.000 0.090 0.000 1.319 132 A HN 0.960 nan 8.150 nan 0.000 0.428 133 R N 0.618 121.110 120.500 -0.014 0.000 2.585 133 R HA 0.429 4.769 4.340 -0.001 0.000 0.275 133 R C 0.996 177.281 176.300 -0.025 0.000 1.018 133 R CA 1.197 57.270 56.100 -0.046 0.000 1.072 133 R CB 0.189 30.430 30.300 -0.098 0.000 0.953 133 R HN 2.605 nan 8.270 nan 0.000 0.419 134 G N 2.835 111.618 108.800 -0.028 0.000 2.195 134 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.246 134 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.246 134 G C 0.076 174.954 174.900 -0.036 0.000 0.984 134 G CA 0.148 45.232 45.100 -0.026 0.000 0.633 134 G HN 0.592 nan 8.290 nan 0.000 0.525 135 I N 1.815 122.364 120.570 -0.034 0.000 2.371 135 I HA 0.273 4.443 4.170 -0.001 0.000 0.282 135 I C 0.964 177.056 176.117 -0.042 0.000 1.031 135 I CA -0.987 60.274 61.300 -0.065 0.000 1.180 135 I CB 1.220 39.170 38.000 -0.084 0.000 1.336 135 I HN -0.073 nan 8.210 nan 0.000 0.467 136 N N 4.967 123.633 118.700 -0.058 0.000 2.142 136 N HA 0.015 4.754 4.740 -0.001 0.000 0.186 136 N C 0.297 175.786 175.510 -0.036 0.000 1.023 136 N CA 1.360 54.386 53.050 -0.039 0.000 0.852 136 N CB 0.532 38.991 38.487 -0.047 0.000 0.998 136 N HN 0.517 nan 8.380 nan 0.000 0.424 137 I N 1.300 121.813 120.570 -0.096 0.000 2.533 137 I HA 0.082 4.251 4.170 -0.001 0.000 0.290 137 I C -0.282 175.662 176.117 -0.289 0.000 1.056 137 I CA -0.934 60.281 61.300 -0.143 0.000 1.057 137 I CB 1.454 39.343 38.000 -0.186 0.000 1.240 137 I HN 0.150 nan 8.210 nan 0.000 0.423 138 H N 6.929 125.774 119.070 -0.375 0.000 2.972 138 H HA 0.191 4.746 4.556 -0.001 0.000 0.343 138 H C -1.324 173.572 175.328 -0.720 0.000 1.054 138 H CA -0.215 55.412 56.048 -0.701 0.000 1.412 138 H CB 0.454 29.397 29.762 -1.364 0.000 1.385 138 H HN 0.481 nan 8.280 nan 0.000 0.600 139 L N 3.812 124.647 121.223 -0.646 0.000 2.292 139 L HA 0.195 4.535 4.340 -0.001 0.000 0.284 139 L C 0.300 176.952 176.870 -0.363 0.000 1.065 139 L CA -0.610 53.845 54.840 -0.643 0.000 0.806 139 L CB 0.771 42.251 42.059 -0.965 0.000 1.175 139 L HN 0.572 nan 8.230 nan 0.000 0.431 140 H N 1.587 120.671 119.070 0.022 0.000 2.488 140 H HA 0.462 5.017 4.556 -0.001 0.000 0.322 140 H C -0.280 175.348 175.328 0.500 0.000 1.078 140 H CA -0.147 56.068 56.048 0.279 0.000 1.260 140 H CB 2.059 32.015 29.762 0.323 0.000 1.425 140 H HN 0.522 nan 8.280 nan 0.000 0.471 141 T N 2.386 117.316 114.554 0.626 0.000 2.778 141 T HA 0.571 4.920 4.350 -0.001 0.000 0.293 141 T C -0.776 174.219 174.700 0.492 0.000 1.144 141 T CA -0.731 61.690 62.100 0.535 0.000 1.010 141 T CB 1.996 71.098 68.868 0.391 0.000 1.325 141 T HN 0.597 nan 8.240 nan 0.000 0.515 142 R N 1.067 121.812 120.500 0.407 0.000 2.673 142 R HA 0.607 4.947 4.340 -0.001 0.000 0.281 142 R C -1.386 174.784 176.300 -0.217 0.000 0.991 142 R CA -0.779 55.379 56.100 0.096 0.000 0.896 142 R CB 2.053 32.370 30.300 0.028 0.000 1.201 142 R HN 0.539 nan 8.270 nan 0.000 0.457 143 L N 3.008 123.912 121.223 -0.531 0.000 2.317 143 L HA 0.548 4.887 4.340 -0.001 0.000 0.281 143 L C -1.476 174.849 176.870 -0.909 0.000 1.024 143 L CA -0.580 53.700 54.840 -0.933 0.000 0.810 143 L CB 0.815 42.163 42.059 -1.186 0.000 1.240 143 L HN 0.592 nan 8.230 nan 0.000 0.427 144 Y N 3.037 122.974 120.300 -0.606 0.000 2.587 144 Y HA 0.520 5.069 4.550 -0.001 0.000 0.337 144 Y C -0.668 174.809 175.900 -0.704 0.000 1.065 144 Y CA -0.430 57.385 58.100 -0.474 0.000 1.126 144 Y CB 1.838 40.227 38.460 -0.118 0.000 1.279 144 Y HN 0.355 nan 8.280 nan 0.000 0.489 145 F N 1.096 121.063 119.950 0.029 0.000 2.443 145 F HA 0.216 4.743 4.527 -0.001 0.000 0.335 145 F C 1.030 176.870 175.800 0.067 0.000 1.104 145 F CA -1.100 56.831 58.000 -0.115 0.000 1.013 145 F CB 1.033 39.819 39.000 -0.357 0.000 1.136 145 F HN 0.572 nan 8.300 nan 0.000 0.470 146 D N 0.208 120.793 120.400 0.308 0.000 2.264 146 D HA -0.192 4.447 4.640 -0.001 0.000 0.208 146 D C 0.746 177.177 176.300 0.219 0.000 0.966 146 D CA 1.004 55.146 54.000 0.237 0.000 0.864 146 D CB -0.596 40.330 40.800 0.211 0.000 0.933 146 D HN 0.585 nan 8.370 nan 0.000 0.499 147 D N -0.180 120.390 120.400 0.284 0.000 2.370 147 D HA -0.009 4.630 4.640 -0.001 0.000 0.230 147 D C 0.305 176.692 176.300 0.145 0.000 1.143 147 D CA -0.104 54.013 54.000 0.196 0.000 0.834 147 D CB -0.122 40.804 40.800 0.211 0.000 0.944 147 D HN 0.129 nan 8.370 nan 0.000 0.504 148 E N -0.141 120.151 120.200 0.153 0.000 2.968 148 E HA 0.267 4.617 4.350 -0.001 0.000 0.202 148 E C 1.293 177.945 176.600 0.086 0.000 0.979 148 E CA -0.143 56.328 56.400 0.117 0.000 1.192 148 E CB 0.922 30.719 29.700 0.160 0.000 1.059 148 E HN 0.278 nan 8.360 nan 0.000 0.470 149 A N 1.149 124.012 122.820 0.071 0.000 1.929 149 A HA -0.351 3.968 4.320 -0.001 0.000 0.221 149 A C 2.138 179.735 177.584 0.021 0.000 1.211 149 A CA 1.945 54.007 52.037 0.041 0.000 0.657 149 A CB -0.379 18.644 19.000 0.038 0.000 0.827 149 A HN 0.275 nan 8.150 nan 0.000 0.462 150 Q N -1.107 118.708 119.800 0.025 0.000 2.002 150 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 150 Q C 2.561 178.568 176.000 0.011 0.000 0.988 150 Q CA 1.657 57.468 55.803 0.015 0.000 0.843 150 Q CB -0.443 28.303 28.738 0.014 0.000 0.908 150 Q HN 0.712 nan 8.270 nan 0.000 0.420 151 A N 1.598 124.432 122.820 0.024 0.000 1.883 151 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 151 A C 1.789 179.379 177.584 0.010 0.000 1.186 151 A CA 1.907 53.962 52.037 0.031 0.000 0.624 151 A CB -0.777 18.259 19.000 0.059 0.000 0.822 151 A HN 0.343 nan 8.150 nan 0.000 0.444 152 N N 0.588 119.284 118.700 -0.006 0.000 2.104 152 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 152 N C 1.829 177.275 175.510 -0.106 0.000 1.024 152 N CA 1.691 54.676 53.050 -0.107 0.000 0.853 152 N CB -0.748 37.673 38.487 -0.110 0.000 1.008 152 N HN 0.501 nan 8.380 nan 0.000 0.424 153 A N 0.953 123.741 122.820 -0.052 0.000 1.986 153 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 153 A C 1.798 179.359 177.584 -0.038 0.000 1.171 153 A CA 1.506 53.519 52.037 -0.040 0.000 0.640 153 A CB -0.220 18.769 19.000 -0.018 0.000 0.811 153 A HN 0.297 nan 8.150 nan 0.000 0.451 154 K N -1.567 118.815 120.400 -0.031 0.000 2.373 154 K HA 0.158 4.478 4.320 -0.001 0.000 0.202 154 K C -0.132 176.454 176.600 -0.024 0.000 1.025 154 K CA -0.347 55.927 56.287 -0.022 0.000 1.115 154 K CB 0.069 32.564 32.500 -0.007 0.000 0.858 154 K HN 0.404 nan 8.250 nan 0.000 0.525 155 C N 3.603 122.874 119.300 -0.049 0.000 2.648 155 C HA 0.092 4.551 4.460 -0.001 0.000 0.415 155 C C -0.805 174.161 174.990 -0.039 0.000 1.366 155 C CA -1.760 57.233 59.018 -0.041 0.000 1.756 155 C CB 0.457 28.132 27.740 -0.109 0.000 2.549 155 C HN 0.350 nan 8.230 nan 0.000 0.597 156 P HA -0.094 nan 4.420 nan 0.000 0.218 156 P C 1.526 178.806 177.300 -0.034 0.000 1.149 156 P CA 1.402 64.488 63.100 -0.023 0.000 0.817 156 P CB 0.061 31.750 31.700 -0.019 0.000 0.785 157 V N -0.080 119.805 119.914 -0.049 0.000 2.302 157 V HA -0.151 3.969 4.120 -0.001 0.000 0.243 157 V C 2.588 178.675 176.094 -0.012 0.000 1.036 157 V CA 1.205 63.462 62.300 -0.071 0.000 1.020 157 V CB -1.251 30.476 31.823 -0.161 0.000 0.657 157 V HN -0.008 nan 8.190 nan 0.000 0.453 158 L N 0.820 122.017 121.223 -0.044 0.000 2.191 158 L HA -0.112 4.228 4.340 -0.001 0.000 0.212 158 L C 2.088 178.942 176.870 -0.026 0.000 1.103 158 L CA 1.733 56.533 54.840 -0.067 0.000 0.769 158 L CB -1.020 40.842 42.059 -0.329 0.000 0.908 158 L HN 0.363 nan 8.230 nan 0.000 0.438 159 N N -0.871 117.811 118.700 -0.029 0.000 2.459 159 N HA -0.080 4.659 4.740 -0.001 0.000 0.181 159 N C 1.805 177.323 175.510 0.013 0.000 1.046 159 N CA 0.763 53.805 53.050 -0.013 0.000 0.904 159 N CB 0.012 38.488 38.487 -0.018 0.000 0.964 159 N HN 0.396 nan 8.380 nan 0.000 0.444 160 L N 0.955 122.197 121.223 0.032 0.000 2.275 160 L HA 0.036 4.375 4.340 -0.001 0.000 0.215 160 L C 0.698 177.614 176.870 0.076 0.000 1.119 160 L CA 0.450 55.323 54.840 0.055 0.000 0.790 160 L CB -0.128 41.968 42.059 0.062 0.000 0.919 160 L HN 0.031 nan 8.230 nan 0.000 0.443 161 I N 0.414 121.035 120.570 0.085 0.000 2.494 161 I HA -0.065 4.105 4.170 -0.001 0.000 0.289 161 I C 1.421 177.559 176.117 0.035 0.000 1.106 161 I CA 0.016 61.359 61.300 0.072 0.000 1.369 161 I CB 0.658 38.703 38.000 0.074 0.000 1.410 161 I HN 0.201 nan 8.210 nan 0.000 0.523 162 E N 4.332 124.550 120.200 0.030 0.000 2.035 162 E HA -0.213 4.136 4.350 -0.001 0.000 0.204 162 E C 0.397 177.001 176.600 0.008 0.000 1.025 162 E CA 1.341 57.752 56.400 0.017 0.000 0.835 162 E CB 0.075 29.784 29.700 0.015 0.000 0.764 162 E HN 0.575 nan 8.360 nan 0.000 0.457 163 Q N 0.254 120.055 119.800 0.003 0.000 2.294 163 Q HA 0.092 4.432 4.340 -0.001 0.000 0.257 163 Q C -1.831 174.165 176.000 -0.007 0.000 0.955 163 Q CA -1.657 54.144 55.803 -0.004 0.000 0.936 163 Q CB 1.080 29.814 28.738 -0.008 0.000 1.188 163 Q HN 0.054 nan 8.270 nan 0.000 0.420 164 P HA -0.209 nan 4.420 nan 0.000 0.216 164 P C 0.750 178.042 177.300 -0.014 0.000 1.153 164 P CA 1.374 64.468 63.100 -0.011 0.000 0.858 164 P CB 0.475 32.169 31.700 -0.011 0.000 0.789 165 Q N -0.264 119.528 119.800 -0.014 0.000 2.112 165 Q HA -0.174 4.166 4.340 -0.001 0.000 0.206 165 Q C 2.147 178.134 176.000 -0.022 0.000 0.987 165 Q CA 1.607 57.400 55.803 -0.017 0.000 0.858 165 Q CB -0.987 27.740 28.738 -0.018 0.000 0.905 165 Q HN 0.337 nan 8.270 nan 0.000 0.420 166 R N 0.149 120.633 120.500 -0.026 0.000 2.148 166 R HA 0.018 4.358 4.340 -0.001 0.000 0.227 166 R C 2.248 178.528 176.300 -0.033 0.000 1.103 166 R CA 0.877 56.953 56.100 -0.041 0.000 0.983 166 R CB -0.188 30.082 30.300 -0.049 0.000 0.874 166 R HN 0.234 nan 8.270 nan 0.000 0.451 167 R N 1.030 121.520 120.500 -0.016 0.000 2.105 167 R HA -0.152 4.188 4.340 -0.001 0.000 0.239 167 R C 1.898 178.201 176.300 0.006 0.000 1.135 167 R CA 1.521 57.616 56.100 -0.008 0.000 0.967 167 R CB -0.092 30.192 30.300 -0.027 0.000 0.861 167 R HN 0.341 nan 8.270 nan 0.000 0.442 168 E N -0.504 119.698 120.200 0.003 0.000 2.265 168 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 168 E C 1.832 178.458 176.600 0.042 0.000 0.996 168 E CA 1.546 57.959 56.400 0.022 0.000 0.832 168 E CB -0.058 29.649 29.700 0.011 0.000 0.756 168 E HN 0.456 nan 8.360 nan 0.000 0.491 169 T N -0.850 113.712 114.554 0.013 0.000 2.977 169 T HA -0.077 4.273 4.350 -0.001 0.000 0.271 169 T C 1.674 176.436 174.700 0.104 0.000 1.105 169 T CA 0.652 62.748 62.100 -0.007 0.000 1.116 169 T CB -0.113 68.700 68.868 -0.093 0.000 0.878 169 T HN 0.113 nan 8.240 nan 0.000 0.509 170 L N -0.432 120.898 121.223 0.177 0.000 2.529 170 L HA 0.377 4.716 4.340 -0.001 0.000 0.223 170 L C 0.092 177.184 176.870 0.370 0.000 1.113 170 L CA -0.080 54.972 54.840 0.353 0.000 0.861 170 L CB -0.127 42.135 42.059 0.339 0.000 1.012 170 L HN 0.267 nan 8.230 nan 0.000 0.461 171 I N 0.792 121.516 120.570 0.257 0.000 2.325 171 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 171 I C 0.716 176.975 176.117 0.237 0.000 1.019 171 I CA 0.066 61.483 61.300 0.195 0.000 1.302 171 I CB 1.217 39.295 38.000 0.131 0.000 1.401 171 I HN -0.093 nan 8.210 nan 0.000 0.485 172 A N 5.184 128.097 122.820 0.156 0.000 2.401 172 A HA 0.642 4.961 4.320 -0.001 0.000 0.259 172 A C 0.455 178.217 177.584 0.296 0.000 1.103 172 A CA -0.544 51.638 52.037 0.241 0.000 0.789 172 A CB 0.007 19.034 19.000 0.045 0.000 1.035 172 A HN 0.712 nan 8.150 nan 0.000 0.491 173 K N 2.977 123.548 120.400 0.285 0.000 2.263 173 K HA 0.382 4.702 4.320 -0.001 0.000 0.282 173 K C 0.234 176.975 176.600 0.235 0.000 1.089 173 K CA -0.448 55.978 56.287 0.232 0.000 0.907 173 K CB 0.163 32.746 32.500 0.137 0.000 1.148 173 K HN 0.893 nan 8.250 nan 0.000 0.470 174 R N 1.311 121.959 120.500 0.247 0.000 2.585 174 R HA 0.312 4.651 4.340 -0.001 0.000 0.275 174 R C 0.180 176.416 176.300 -0.107 0.000 1.018 174 R CA 0.855 56.896 56.100 -0.099 0.000 1.072 174 R CB -0.248 29.983 30.300 -0.115 0.000 0.953 174 R HN 1.000 nan 8.270 nan 0.000 0.419 175 C N 0.518 119.700 119.300 -0.197 0.000 3.292 175 C HA 0.678 5.138 4.460 -0.001 0.000 0.369 175 C C -0.950 173.956 174.990 -0.139 0.000 1.664 175 C CA -1.036 57.914 59.018 -0.113 0.000 1.204 175 C CB 1.398 29.105 27.740 -0.055 0.000 1.978 175 C HN 0.894 nan 8.230 nan 0.000 0.435 176 E N -0.412 119.739 120.200 -0.082 0.000 2.293 176 E HA 0.748 5.097 4.350 -0.001 0.000 0.270 176 E C -1.873 174.702 176.600 -0.042 0.000 0.879 176 E CA -0.503 55.857 56.400 -0.068 0.000 0.756 176 E CB 2.276 31.944 29.700 -0.053 0.000 1.208 176 E HN 0.653 nan 8.360 nan 0.000 0.428 177 V N 4.696 124.592 119.914 -0.030 0.000 2.447 177 V HA 0.214 4.334 4.120 -0.001 0.000 0.292 177 V C -0.887 175.208 176.094 0.000 0.000 1.021 177 V CA -0.621 61.672 62.300 -0.012 0.000 0.850 177 V CB 1.666 33.483 31.823 -0.010 0.000 1.005 177 V HN 0.974 nan 8.190 nan 0.000 0.426 178 D N 4.194 124.594 120.400 -0.000 0.000 2.723 178 D HA -0.196 4.443 4.640 -0.001 0.000 0.236 178 D C 1.268 177.567 176.300 -0.000 0.000 1.138 178 D CA 1.285 55.287 54.000 0.004 0.000 0.676 178 D CB -0.848 39.960 40.800 0.014 0.000 1.069 178 D HN 1.428 nan 8.370 nan 0.000 0.430 179 G N 0.317 109.112 108.800 -0.008 0.000 2.166 179 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.260 179 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.260 179 G C 0.268 175.160 174.900 -0.013 0.000 0.986 179 G CA 1.155 46.248 45.100 -0.012 0.000 0.683 179 G HN 0.645 nan 8.290 nan 0.000 0.527 180 K N 0.479 120.873 120.400 -0.009 0.000 2.156 180 K HA 0.569 4.888 4.320 -0.001 0.000 0.254 180 K C 0.222 176.806 176.600 -0.027 0.000 0.950 180 K CA -0.361 55.924 56.287 -0.003 0.000 0.849 180 K CB 0.832 33.348 32.500 0.027 0.000 1.100 180 K HN 0.019 nan 8.250 nan 0.000 0.434 181 T N 2.052 116.585 114.554 -0.034 0.000 2.799 181 T HA 0.363 4.712 4.350 -0.001 0.000 0.296 181 T C -0.330 174.316 174.700 -0.090 0.000 0.947 181 T CA -0.414 61.623 62.100 -0.105 0.000 1.141 181 T CB 0.911 69.712 68.868 -0.112 0.000 0.891 181 T HN 0.609 nan 8.240 nan 0.000 0.533 182 A N 3.295 126.008 122.820 -0.179 0.000 2.423 182 A HA 0.831 5.150 4.320 -0.001 0.000 0.304 182 A C -1.637 175.823 177.584 -0.206 0.000 1.104 182 A CA -0.914 51.070 52.037 -0.089 0.000 0.757 182 A CB 1.319 20.288 19.000 -0.052 0.000 1.313 182 A HN 0.781 nan 8.150 nan 0.000 0.423 183 Y N -0.108 120.239 120.300 0.078 0.000 2.386 183 Y HA 0.539 5.088 4.550 -0.001 0.000 0.334 183 Y C 0.198 176.138 175.900 0.066 0.000 1.002 183 Y CA -0.441 57.729 58.100 0.116 0.000 1.068 183 Y CB 2.006 40.601 38.460 0.224 0.000 1.203 183 Y HN 0.763 nan 8.280 nan 0.000 0.443 184 R N 3.362 123.988 120.500 0.211 0.000 2.265 184 R HA 0.485 4.824 4.340 -0.001 0.000 0.319 184 R C -1.921 174.523 176.300 0.241 0.000 1.006 184 R CA -0.524 55.646 56.100 0.117 0.000 0.880 184 R CB 0.607 30.938 30.300 0.052 0.000 1.077 184 R HN 0.655 nan 8.270 nan 0.000 0.454 185 F N 4.467 124.431 119.950 0.023 0.000 2.610 185 F HA 0.317 4.843 4.527 -0.001 0.000 0.355 185 F C -1.264 174.655 175.800 0.198 0.000 1.140 185 F CA -0.990 57.090 58.000 0.134 0.000 1.037 185 F CB 1.081 40.212 39.000 0.218 0.000 1.287 185 F HN 0.470 nan 8.300 nan 0.000 0.457 186 D N 6.617 126.898 120.400 -0.198 0.000 2.198 186 D HA 0.403 5.042 4.640 -0.001 0.000 0.245 186 D C -0.102 175.981 176.300 -0.361 0.000 1.079 186 D CA 0.211 54.140 54.000 -0.118 0.000 0.854 186 D CB 2.062 42.910 40.800 0.080 0.000 1.148 186 D HN 0.410 nan 8.370 nan 0.000 0.456 187 I N 2.635 123.124 120.570 -0.135 0.000 2.354 187 I HA 0.291 4.460 4.170 -0.001 0.000 0.292 187 I C 0.365 176.542 176.117 0.100 0.000 0.989 187 I CA -0.701 60.535 61.300 -0.106 0.000 1.188 187 I CB 1.086 39.117 38.000 0.051 0.000 1.342 187 I HN -0.029 nan 8.210 nan 0.000 0.457 188 R N 6.629 127.161 120.500 0.054 0.000 2.288 188 R HA 0.435 4.774 4.340 -0.001 0.000 0.326 188 R C 0.626 177.027 176.300 0.168 0.000 0.959 188 R CA -0.539 55.635 56.100 0.123 0.000 0.834 188 R CB 1.644 31.965 30.300 0.035 0.000 1.157 188 R HN 0.678 nan 8.270 nan 0.000 0.470 189 I N 0.808 121.507 120.570 0.215 0.000 2.394 189 I HA -0.216 3.954 4.170 -0.001 0.000 0.251 189 I C 1.077 177.314 176.117 0.200 0.000 1.136 189 I CA 1.420 62.871 61.300 0.252 0.000 1.425 189 I CB 0.047 38.111 38.000 0.106 0.000 1.079 189 I HN 0.547 nan 8.210 nan 0.000 0.425 190 Q N -0.521 119.348 119.800 0.114 0.000 2.482 190 Q HA 0.465 4.804 4.340 -0.001 0.000 0.286 190 Q C -0.271 175.745 176.000 0.026 0.000 1.007 190 Q CA 0.022 55.864 55.803 0.065 0.000 0.801 190 Q CB 2.134 30.896 28.738 0.040 0.000 1.455 190 Q HN 0.249 nan 8.270 nan 0.000 0.398 191 G N 1.854 110.659 108.800 0.008 0.000 2.512 191 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.240 191 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.240 191 G C -0.663 174.221 174.900 -0.027 0.000 1.246 191 G CA 0.013 45.105 45.100 -0.014 0.000 0.919 191 G HN 0.744 nan 8.290 nan 0.000 0.577 192 E N 1.594 121.769 120.200 -0.041 0.000 2.558 192 E HA 0.337 4.687 4.350 -0.001 0.000 0.255 192 E C 1.441 178.005 176.600 -0.061 0.000 0.968 192 E CA 1.349 57.718 56.400 -0.051 0.000 0.939 192 E CB -0.418 29.244 29.700 -0.063 0.000 0.921 192 E HN 2.304 nan 8.360 nan 0.000 0.477 193 G N 3.941 112.705 108.800 -0.060 0.000 2.225 193 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.267 193 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.267 193 G C 0.146 174.997 174.900 -0.082 0.000 1.024 193 G CA 0.647 45.704 45.100 -0.071 0.000 0.784 193 G HN 0.695 nan 8.290 nan 0.000 0.507 194 E N 0.658 120.818 120.200 -0.068 0.000 2.502 194 E HA 0.240 4.589 4.350 -0.001 0.000 0.261 194 E C 0.684 177.176 176.600 -0.179 0.000 0.974 194 E CA 0.498 56.855 56.400 -0.071 0.000 0.936 194 E CB 0.260 29.946 29.700 -0.024 0.000 0.926 194 E HN 0.251 nan 8.360 nan 0.000 0.459 195 T N 3.199 117.570 114.554 -0.305 0.000 2.919 195 T HA 0.116 4.465 4.350 -0.001 0.000 0.302 195 T C -0.156 174.022 174.700 -0.871 0.000 1.031 195 T CA -0.750 61.011 62.100 -0.565 0.000 1.127 195 T CB 0.987 69.427 68.868 -0.713 0.000 0.952 195 T HN 0.270 nan 8.240 nan 0.000 0.540 196 V N 3.950 123.490 119.914 -0.623 0.000 2.585 196 V HA 0.210 4.330 4.120 -0.001 0.000 0.296 196 V C -0.322 175.203 176.094 -0.948 0.000 1.035 196 V CA 0.248 62.172 62.300 -0.626 0.000 1.084 196 V CB -0.512 31.035 31.823 -0.460 0.000 0.953 196 V HN 0.626 nan 8.190 nan 0.000 0.483 197 F N 4.189 123.886 119.950 -0.422 0.000 2.532 197 F HA 0.719 5.245 4.527 -0.001 0.000 0.321 197 F C -0.279 175.303 175.800 -0.362 0.000 1.089 197 F CA -0.908 56.887 58.000 -0.342 0.000 0.926 197 F CB 1.537 40.444 39.000 -0.156 0.000 1.168 197 F HN 0.239 nan 8.300 nan 0.000 0.459 198 F N 0.719 120.869 119.950 0.335 0.000 2.483 198 F HA 0.491 5.017 4.527 -0.001 0.000 0.329 198 F C -0.217 175.688 175.800 0.176 0.000 1.064 198 F CA -1.056 57.103 58.000 0.265 0.000 0.986 198 F CB 1.312 40.532 39.000 0.366 0.000 1.218 198 F HN 0.271 nan 8.300 nan 0.000 0.484 199 D N 1.302 121.916 120.400 0.357 0.000 2.649 199 D HA 0.566 5.205 4.640 -0.001 0.000 0.249 199 D C -1.220 175.163 176.300 0.139 0.000 1.112 199 D CA -0.196 53.857 54.000 0.089 0.000 0.850 199 D CB 1.216 42.058 40.800 0.071 0.000 1.399 199 D HN 0.264 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.977 119.950 0.045 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 200 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574