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 1ykk_1_E 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 1.553 122.124 120.570 0.002 0.000 2.436 2 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 2 I C 0.357 176.475 176.117 0.002 0.000 1.083 2 I CA 0.318 61.620 61.300 0.002 0.000 1.372 2 I CB 0.248 38.250 38.000 0.003 0.000 1.408 2 I HN 0.066 nan 8.210 nan 0.000 0.516 3 E N 6.846 127.047 120.200 0.002 0.000 2.109 3 E HA 0.362 4.712 4.350 -0.000 0.000 0.278 3 E C -0.574 176.027 176.600 0.002 0.000 0.954 3 E CA -0.795 55.606 56.400 0.002 0.000 0.779 3 E CB 1.904 31.605 29.700 0.001 0.000 1.093 3 E HN 0.257 nan 8.360 nan 0.000 0.401 4 L N 1.968 123.192 121.223 0.002 0.000 2.472 4 L HA 0.349 4.689 4.340 -0.000 0.000 0.256 4 L C 0.368 177.239 176.870 0.002 0.000 1.111 4 L CA -0.643 54.199 54.840 0.003 0.000 0.800 4 L CB 0.381 42.442 42.059 0.003 0.000 1.286 4 L HN 0.448 nan 8.230 nan 0.000 0.479 5 L N 1.786 123.010 121.223 0.002 0.000 2.456 5 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 5 L C -1.852 175.020 176.870 0.003 0.000 1.189 5 L CA -1.470 53.371 54.840 0.002 0.000 0.846 5 L CB -0.066 41.994 42.059 0.002 0.000 1.111 5 L HN 0.485 nan 8.230 nan 0.000 0.475 6 P HA 0.141 nan 4.420 nan 0.000 0.278 6 P C -0.640 176.663 177.300 0.005 0.000 1.238 6 P CA -0.616 62.486 63.100 0.003 0.000 0.794 6 P CB 0.655 32.356 31.700 0.002 0.000 0.955 7 E N 0.976 121.180 120.200 0.007 0.000 2.392 7 E HA 0.057 4.407 4.350 -0.000 0.000 0.264 7 E C -0.475 176.132 176.600 0.011 0.000 1.024 7 E CA -0.128 56.279 56.400 0.011 0.000 0.903 7 E CB 0.384 30.093 29.700 0.015 0.000 0.963 7 E HN 0.352 nan 8.360 nan 0.000 0.432 8 T N 6.597 121.159 114.554 0.014 0.000 2.829 8 T HA 0.102 4.452 4.350 -0.000 0.000 0.293 8 T C -2.021 172.691 174.700 0.020 0.000 0.970 8 T CA -0.935 61.173 62.100 0.014 0.000 1.168 8 T CB 0.405 69.282 68.868 0.015 0.000 0.911 8 T HN 0.413 nan 8.240 nan 0.000 0.535 9 P HA 0.174 nan 4.420 nan 0.000 0.271 9 P C -0.088 177.227 177.300 0.026 0.000 1.218 9 P CA -0.441 62.668 63.100 0.015 0.000 0.780 9 P CB 0.763 32.467 31.700 0.006 0.000 0.901 10 S N 1.654 117.373 115.700 0.033 0.000 2.585 10 S HA 0.185 4.655 4.470 -0.000 0.000 0.273 10 S C -0.247 174.376 174.600 0.038 0.000 1.339 10 S CA -0.272 57.962 58.200 0.057 0.000 1.028 10 S CB -0.039 63.203 63.200 0.071 0.000 0.906 10 S HN 0.394 nan 8.310 nan 0.000 0.528 11 Q N 1.055 120.887 119.800 0.052 0.000 2.456 11 Q HA 0.286 4.626 4.340 -0.000 0.000 0.284 11 Q C -0.443 175.588 176.000 0.052 0.000 1.061 11 Q CA -0.602 55.221 55.803 0.034 0.000 0.799 11 Q CB 1.570 30.321 28.738 0.022 0.000 1.445 11 Q HN 0.792 nan 8.270 nan 0.000 0.411 12 T N -0.122 114.451 114.554 0.032 0.000 2.932 12 T HA 0.184 4.534 4.350 -0.000 0.000 0.312 12 T C 1.119 175.843 174.700 0.041 0.000 1.071 12 T CA 0.780 62.903 62.100 0.038 0.000 1.128 12 T CB 0.474 69.345 68.868 0.006 0.000 0.984 12 T HN 0.614 nan 8.240 nan 0.000 0.549 13 A N 3.322 126.182 122.820 0.068 0.000 2.119 13 A HA 0.478 4.798 4.320 -0.000 0.000 0.217 13 A C 1.434 178.992 177.584 -0.044 0.000 1.153 13 A CA 0.960 53.008 52.037 0.019 0.000 0.692 13 A CB -1.361 17.678 19.000 0.065 0.000 0.799 13 A HN 1.984 nan 8.150 nan 0.000 0.458 14 G N -1.309 107.463 108.800 -0.047 0.000 2.781 14 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.683 14 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.683 14 G C -1.325 173.465 174.900 -0.184 0.000 1.390 14 G CA -0.195 44.843 45.100 -0.102 0.000 0.850 14 G HN 0.174 nan 8.290 nan 0.000 0.557 15 P HA -0.004 nan 4.420 nan 0.000 0.226 15 P C 0.439 177.453 177.300 -0.476 0.000 1.153 15 P CA 1.366 64.189 63.100 -0.463 0.000 0.777 15 P CB 0.035 31.313 31.700 -0.704 0.000 0.794 16 Y N -1.144 119.122 120.300 -0.055 0.000 2.708 16 Y HA 0.182 4.732 4.550 -0.000 0.000 0.287 16 Y C 2.062 177.888 175.900 -0.123 0.000 1.145 16 Y CA -0.984 57.079 58.100 -0.061 0.000 1.249 16 Y CB -0.843 37.595 38.460 -0.035 0.000 1.152 16 Y HN -0.244 nan 8.280 nan 0.000 0.532 17 V N -0.050 119.776 119.914 -0.146 0.000 2.469 17 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 17 V C 1.808 177.752 176.094 -0.250 0.000 1.064 17 V CA 2.369 64.516 62.300 -0.254 0.000 1.066 17 V CB -0.222 31.405 31.823 -0.327 0.000 0.667 17 V HN 0.621 nan 8.190 nan 0.000 0.461 18 H N 0.167 119.217 119.070 -0.033 0.000 2.421 18 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 18 H C 2.207 177.499 175.328 -0.059 0.000 1.087 18 H CA 1.744 57.776 56.048 -0.026 0.000 1.330 18 H CB -0.247 29.562 29.762 0.077 0.000 1.388 18 H HN 0.674 nan 8.280 nan 0.000 0.526 19 I N -1.627 118.987 120.570 0.075 0.000 2.614 19 I HA -0.005 4.165 4.170 -0.000 0.000 0.258 19 I C 2.154 178.245 176.117 -0.044 0.000 1.189 19 I CA 1.770 63.076 61.300 0.010 0.000 1.462 19 I CB 0.013 38.014 38.000 0.002 0.000 1.092 19 I HN 0.129 nan 8.210 nan 0.000 0.442 20 G N 0.591 109.342 108.800 -0.081 0.000 2.850 20 G HA2 0.318 4.278 3.960 -0.000 0.000 0.211 20 G HA3 0.318 4.278 3.960 -0.000 0.000 0.211 20 G C 1.290 176.099 174.900 -0.152 0.000 1.124 20 G CA 0.022 45.056 45.100 -0.110 0.000 0.769 20 G HN 0.397 nan 8.290 nan 0.000 0.535 21 L N -0.571 120.519 121.223 -0.222 0.000 2.993 21 L HA 0.477 4.817 4.340 -0.000 0.000 0.264 21 L C 0.985 177.819 176.870 -0.060 0.000 1.154 21 L CA 0.282 54.960 54.840 -0.270 0.000 0.972 21 L CB 1.090 42.671 42.059 -0.797 0.000 1.373 21 L HN 0.144 nan 8.230 nan 0.000 0.564 22 A N -0.142 122.655 122.820 -0.040 0.000 3.410 22 A HA 0.423 4.743 4.320 -0.000 0.000 0.276 22 A C 0.539 177.999 177.584 -0.206 0.000 0.995 22 A CA -0.302 51.695 52.037 -0.067 0.000 0.934 22 A CB 0.053 19.226 19.000 0.287 0.000 1.191 22 A HN 0.072 nan 8.150 nan 0.000 0.511 23 L N 0.177 121.274 121.223 -0.211 0.000 2.043 23 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 23 L C 2.366 179.108 176.870 -0.213 0.000 1.075 23 L CA 2.503 57.241 54.840 -0.170 0.000 0.752 23 L CB -0.317 41.662 42.059 -0.133 0.000 0.891 23 L HN 0.792 nan 8.230 nan 0.000 0.432 24 E N -0.638 119.344 120.200 -0.363 0.000 2.107 24 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 24 E C 2.251 178.696 176.600 -0.259 0.000 0.982 24 E CA 0.817 57.025 56.400 -0.320 0.000 0.809 24 E CB -0.031 29.415 29.700 -0.423 0.000 0.756 24 E HN 0.446 nan 8.360 nan 0.000 0.459 25 A N 0.990 123.594 122.820 -0.360 0.000 2.019 25 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 25 A C 2.240 179.741 177.584 -0.138 0.000 1.164 25 A CA 1.556 53.478 52.037 -0.192 0.000 0.644 25 A CB -0.501 18.393 19.000 -0.177 0.000 0.805 25 A HN 0.396 nan 8.150 nan 0.000 0.449 26 A N -1.693 121.068 122.820 -0.098 0.000 1.832 26 A HA 0.370 4.689 4.320 -0.000 0.000 0.214 26 A C 1.968 179.552 177.584 0.000 0.000 1.204 26 A CA 2.001 54.046 52.037 0.013 0.000 0.606 26 A CB -0.740 18.287 19.000 0.045 0.000 0.849 26 A HN 1.738 nan 8.150 nan 0.000 0.445 27 G N -2.089 106.690 108.800 -0.035 0.000 2.321 27 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.174 27 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.174 27 G C -0.412 174.466 174.900 -0.036 0.000 1.008 27 G CA 0.023 45.105 45.100 -0.029 0.000 0.739 27 G HN 0.412 nan 8.290 nan 0.000 0.502 28 N N 1.883 120.555 118.700 -0.046 0.000 2.495 28 N HA 0.559 5.299 4.740 -0.000 0.000 0.280 28 N C -2.256 173.219 175.510 -0.057 0.000 1.168 28 N CA -1.393 51.628 53.050 -0.048 0.000 0.978 28 N CB 1.205 39.664 38.487 -0.046 0.000 1.191 28 N HN 0.129 nan 8.380 nan 0.000 0.497 29 P HA 0.048 nan 4.420 nan 0.000 0.271 29 P C -0.231 177.037 177.300 -0.054 0.000 1.216 29 P CA -0.119 62.953 63.100 -0.047 0.000 0.771 29 P CB 0.241 31.920 31.700 -0.035 0.000 0.864 30 T N 1.310 115.829 114.554 -0.058 0.000 2.847 30 T HA 0.453 4.802 4.350 -0.000 0.000 0.279 30 T C 0.544 175.224 174.700 -0.035 0.000 0.984 30 T CA -0.716 61.348 62.100 -0.059 0.000 0.988 30 T CB 1.164 69.988 68.868 -0.073 0.000 1.040 30 T HN 0.298 nan 8.240 nan 0.000 0.528 31 R N 0.030 120.515 120.500 -0.025 0.000 2.606 31 R HA 0.348 4.688 4.340 -0.000 0.000 0.249 31 R C 1.112 177.414 176.300 0.004 0.000 1.127 31 R CA -0.852 55.243 56.100 -0.009 0.000 1.133 31 R CB 0.341 30.638 30.300 -0.004 0.000 1.243 31 R HN 0.660 nan 8.270 nan 0.000 0.558 32 D N 0.882 121.289 120.400 0.012 0.000 2.104 32 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 32 D C -0.058 176.265 176.300 0.039 0.000 0.994 32 D CA 1.717 55.730 54.000 0.022 0.000 0.830 32 D CB 0.273 41.087 40.800 0.022 0.000 0.959 32 D HN 0.347 nan 8.370 nan 0.000 0.452 33 Q N 0.558 120.389 119.800 0.051 0.000 2.327 33 Q HA 0.282 4.622 4.340 -0.000 0.000 0.270 33 Q C -0.666 175.392 176.000 0.098 0.000 1.022 33 Q CA -0.461 55.393 55.803 0.085 0.000 0.773 33 Q CB 2.267 31.065 28.738 0.101 0.000 1.251 33 Q HN -0.005 nan 8.270 nan 0.000 0.457 34 E N 2.339 122.614 120.200 0.125 0.000 2.277 34 E HA 0.449 4.799 4.350 -0.000 0.000 0.266 34 E C -0.691 176.059 176.600 0.249 0.000 0.901 34 E CA -0.861 55.621 56.400 0.138 0.000 0.782 34 E CB 2.292 32.035 29.700 0.072 0.000 1.228 34 E HN 0.519 nan 8.360 nan 0.000 0.424 35 I N 2.017 122.740 120.570 0.255 0.000 2.291 35 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 35 I C 0.159 176.547 176.117 0.452 0.000 1.050 35 I CA -0.275 61.211 61.300 0.311 0.000 1.245 35 I CB 0.708 38.786 38.000 0.130 0.000 1.405 35 I HN 0.273 nan 8.210 nan 0.000 0.478 36 W N 5.426 126.818 121.300 0.154 0.000 3.810 36 W HA 0.176 4.836 4.660 -0.001 0.000 0.395 36 W C 0.611 177.180 176.519 0.084 0.000 1.216 36 W CA -0.583 56.827 57.345 0.108 0.000 0.895 36 W CB 1.180 30.705 29.460 0.108 0.000 2.031 36 W HN 0.528 nan 8.180 nan 0.000 0.639 37 N N 1.398 119.752 118.700 -0.576 0.000 2.461 37 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 37 N C -0.011 175.469 175.510 -0.050 0.000 1.134 37 N CA 0.336 53.131 53.050 -0.426 0.000 0.878 37 N CB -0.261 37.845 38.487 -0.635 0.000 0.972 37 N HN 0.080 nan 8.380 nan 0.000 0.456 38 R N 0.373 120.895 120.500 0.036 0.000 2.825 38 R HA 0.309 4.649 4.340 -0.000 0.000 0.261 38 R C 0.478 176.798 176.300 0.034 0.000 1.341 38 R CA -0.309 55.834 56.100 0.073 0.000 1.353 38 R CB -0.076 30.262 30.300 0.064 0.000 1.191 38 R HN 0.067 nan 8.270 nan 0.000 0.590 39 L N 0.789 122.011 121.223 -0.002 0.000 2.109 39 L HA 0.156 4.496 4.340 -0.000 0.000 0.207 39 L C 0.801 177.555 176.870 -0.194 0.000 1.086 39 L CA 1.248 55.990 54.840 -0.164 0.000 0.760 39 L CB -0.105 41.823 42.059 -0.219 0.000 0.910 39 L HN 0.424 nan 8.230 nan 0.000 0.437 40 A N -0.619 122.239 122.820 0.064 0.000 2.318 40 A HA 0.496 4.816 4.320 -0.000 0.000 0.317 40 A C -0.227 177.477 177.584 0.200 0.000 1.159 40 A CA -0.659 51.505 52.037 0.213 0.000 0.799 40 A CB 0.590 19.744 19.000 0.258 0.000 1.194 40 A HN 0.022 nan 8.150 nan 0.000 0.479 41 K N 2.596 123.103 120.400 0.179 0.000 2.237 41 K HA 0.237 4.557 4.320 -0.000 0.000 0.270 41 K C -1.775 174.955 176.600 0.217 0.000 1.015 41 K CA -1.611 54.761 56.287 0.142 0.000 0.949 41 K CB 0.846 33.399 32.500 0.088 0.000 0.976 41 K HN 0.313 nan 8.250 nan 0.000 0.472 42 P HA -0.227 nan 4.420 nan 0.000 0.219 42 P C 0.182 177.433 177.300 -0.081 0.000 1.144 42 P CA 1.384 64.475 63.100 -0.016 0.000 0.806 42 P CB 0.106 31.783 31.700 -0.038 0.000 0.771 43 D N -2.086 118.339 120.400 0.041 0.000 2.340 43 D HA 0.104 4.744 4.640 -0.000 0.000 0.217 43 D C 0.411 176.781 176.300 0.117 0.000 1.081 43 D CA -0.202 53.823 54.000 0.042 0.000 0.842 43 D CB -0.108 40.708 40.800 0.027 0.000 0.934 43 D HN -0.000 nan 8.370 nan 0.000 0.511 44 A N 2.403 125.373 122.820 0.250 0.000 2.425 44 A HA 0.417 4.737 4.320 -0.000 0.000 0.249 44 A C -2.054 175.646 177.584 0.192 0.000 1.084 44 A CA -1.033 51.132 52.037 0.213 0.000 0.781 44 A CB 0.130 19.254 19.000 0.207 0.000 1.019 44 A HN 0.095 nan 8.150 nan 0.000 0.490 45 P HA 0.457 nan 4.420 nan 0.000 0.272 45 P C 0.457 177.690 177.300 -0.112 0.000 1.223 45 P CA 1.155 64.238 63.100 -0.029 0.000 0.784 45 P CB 0.809 32.467 31.700 -0.070 0.000 0.923 46 G N 0.688 109.441 108.800 -0.078 0.000 2.566 46 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.599 46 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.599 46 G C -0.993 173.878 174.900 -0.050 0.000 1.292 46 G CA -0.677 44.347 45.100 -0.127 0.000 0.922 46 G HN 0.692 nan 8.290 nan 0.000 0.514 47 E N 0.584 120.727 120.200 -0.095 0.000 2.070 47 E HA 0.196 4.546 4.350 -0.000 0.000 0.282 47 E C 0.145 176.728 176.600 -0.028 0.000 1.104 47 E CA -0.433 55.947 56.400 -0.034 0.000 0.876 47 E CB -0.098 29.560 29.700 -0.070 0.000 1.055 47 E HN 0.466 nan 8.360 nan 0.000 0.401 48 H N 5.283 124.336 119.070 -0.028 0.000 2.975 48 H HA 0.120 4.676 4.556 -0.000 0.000 0.303 48 H C 0.390 175.739 175.328 0.035 0.000 1.023 48 H CA 0.384 56.440 56.048 0.013 0.000 1.473 48 H CB 0.319 30.098 29.762 0.029 0.000 1.498 48 H HN 0.484 nan 8.280 nan 0.000 0.549 49 I N 1.029 121.670 120.570 0.117 0.000 2.892 49 I HA 0.395 4.564 4.170 -0.000 0.000 0.306 49 I C -1.285 174.910 176.117 0.131 0.000 1.078 49 I CA -1.390 59.997 61.300 0.145 0.000 1.032 49 I CB 2.270 40.411 38.000 0.235 0.000 1.229 49 I HN 0.216 nan 8.210 nan 0.000 0.435 50 L N 5.020 126.302 121.223 0.099 0.000 2.313 50 L HA 0.639 4.979 4.340 -0.000 0.000 0.283 50 L C -1.421 175.483 176.870 0.057 0.000 1.013 50 L CA -0.326 54.510 54.840 -0.005 0.000 0.816 50 L CB 1.443 43.468 42.059 -0.057 0.000 1.236 50 L HN 0.622 nan 8.230 nan 0.000 0.419 51 L N 6.636 127.882 121.223 0.038 0.000 2.322 51 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 51 L C -0.833 175.959 176.870 -0.130 0.000 1.014 51 L CA -0.781 54.117 54.840 0.097 0.000 0.815 51 L CB 1.663 43.890 42.059 0.280 0.000 1.247 51 L HN 0.525 nan 8.230 nan 0.000 0.421 52 L N 0.894 121.907 121.223 -0.349 0.000 2.415 52 L HA 1.087 5.427 4.340 -0.000 0.000 0.256 52 L C -0.443 175.841 176.870 -0.976 0.000 1.010 52 L CA -0.575 53.844 54.840 -0.702 0.000 0.826 52 L CB 1.170 43.016 42.059 -0.355 0.000 1.405 52 L HN 0.636 nan 8.230 nan 0.000 0.410 53 G N 0.529 108.548 108.800 -1.302 0.000 2.387 53 G HA2 0.461 4.421 3.960 -0.000 0.000 0.294 53 G HA3 0.461 4.421 3.960 -0.000 0.000 0.294 53 G C -2.096 172.384 174.900 -0.699 0.000 1.509 53 G CA -0.666 43.914 45.100 -0.867 0.000 0.806 53 G HN 0.734 nan 8.290 nan 0.000 0.546 54 Q N -0.855 118.810 119.800 -0.225 0.000 2.348 54 Q HA 0.675 5.015 4.340 -0.000 0.000 0.271 54 Q C -0.823 175.162 176.000 -0.026 0.000 1.067 54 Q CA -1.025 54.686 55.803 -0.153 0.000 0.839 54 Q CB 3.201 31.765 28.738 -0.291 0.000 1.354 54 Q HN 0.386 nan 8.270 nan 0.000 0.447 55 V N 2.227 122.109 119.914 -0.054 0.000 2.398 55 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 55 V C -1.152 174.846 176.094 -0.160 0.000 1.026 55 V CA -0.650 61.668 62.300 0.030 0.000 0.868 55 V CB 0.384 32.275 31.823 0.114 0.000 0.982 55 V HN 0.606 nan 8.190 nan 0.000 0.443 56 Y N 2.549 122.873 120.300 0.041 0.000 2.409 56 Y HA 0.526 5.076 4.550 -0.000 0.000 0.339 56 Y C 0.441 176.356 175.900 0.025 0.000 1.033 56 Y CA -1.091 57.023 58.100 0.022 0.000 1.094 56 Y CB 1.440 39.895 38.460 -0.007 0.000 1.210 56 Y HN 0.824 nan 8.280 nan 0.000 0.456 57 D N -0.098 120.407 120.400 0.175 0.000 2.478 57 D HA 0.210 4.850 4.640 -0.000 0.000 0.274 57 D C 1.372 177.721 176.300 0.081 0.000 1.234 57 D CA -0.461 53.604 54.000 0.108 0.000 1.069 57 D CB 0.226 41.080 40.800 0.090 0.000 1.113 57 D HN 0.638 nan 8.370 nan 0.000 0.571 58 G N -1.364 107.463 108.800 0.045 0.000 2.679 58 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.212 58 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.212 58 G C 0.810 175.691 174.900 -0.031 0.000 1.137 58 G CA 0.012 45.119 45.100 0.012 0.000 0.787 58 G HN 0.431 nan 8.290 nan 0.000 0.534 59 N N 0.298 118.963 118.700 -0.059 0.000 2.236 59 N HA 0.117 4.856 4.740 -0.000 0.000 0.196 59 N C 1.601 176.857 175.510 -0.423 0.000 1.114 59 N CA 0.717 53.646 53.050 -0.200 0.000 0.859 59 N CB 0.683 39.094 38.487 -0.126 0.000 0.982 59 N HN 0.329 nan 8.380 nan 0.000 0.493 60 G N 0.752 109.436 108.800 -0.193 0.000 2.148 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 60 G C -0.315 174.626 174.900 0.068 0.000 0.981 60 G CA 0.123 45.166 45.100 -0.095 0.000 0.670 60 G HN 0.545 nan 8.290 nan 0.000 0.528 61 H N -0.815 118.363 119.070 0.179 0.000 2.472 61 H HA 0.596 5.152 4.556 -0.000 0.000 0.335 61 H C 0.926 176.280 175.328 0.044 0.000 1.136 61 H CA -1.062 55.054 56.048 0.114 0.000 1.264 61 H CB 1.132 30.927 29.762 0.056 0.000 1.486 61 H HN 0.173 nan 8.280 nan 0.000 0.517 62 L N 2.612 123.868 121.223 0.054 0.000 2.453 62 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 62 L C -0.271 176.522 176.870 -0.129 0.000 1.182 62 L CA -0.353 54.378 54.840 -0.183 0.000 0.858 62 L CB 0.459 42.389 42.059 -0.216 0.000 1.120 62 L HN 0.375 nan 8.230 nan 0.000 0.474 63 V N 5.155 124.983 119.914 -0.144 0.000 2.320 63 V HA 0.189 4.309 4.120 -0.000 0.000 0.265 63 V C 0.896 176.905 176.094 -0.141 0.000 1.048 63 V CA -0.242 61.999 62.300 -0.098 0.000 0.865 63 V CB 0.674 32.481 31.823 -0.026 0.000 1.043 63 V HN 0.690 nan 8.190 nan 0.000 0.474 64 R N 2.650 122.977 120.500 -0.289 0.000 2.568 64 R HA 0.177 4.517 4.340 -0.000 0.000 0.288 64 R C -0.143 175.984 176.300 -0.287 0.000 1.077 64 R CA 0.142 55.980 56.100 -0.436 0.000 1.102 64 R CB 0.082 29.788 30.300 -0.990 0.000 1.278 64 R HN 0.911 nan 8.270 nan 0.000 0.560 65 D N -1.821 118.562 120.400 -0.028 0.000 2.672 65 D HA -0.038 4.602 4.640 -0.000 0.000 0.287 65 D C -0.016 176.369 176.300 0.141 0.000 1.559 65 D CA -0.414 53.684 54.000 0.162 0.000 0.796 65 D CB -0.035 40.832 40.800 0.112 0.000 1.181 65 D HN -0.023 nan 8.370 nan 0.000 0.458 66 S N -0.281 115.537 115.700 0.197 0.000 2.617 66 S HA 0.641 5.111 4.470 -0.000 0.000 0.269 66 S C -0.415 174.417 174.600 0.386 0.000 1.292 66 S CA -0.769 57.559 58.200 0.213 0.000 1.010 66 S CB 1.106 64.390 63.200 0.140 0.000 0.944 66 S HN 0.226 nan 8.310 nan 0.000 0.536 67 F N 1.490 121.541 119.950 0.169 0.000 2.547 67 F HA 0.722 5.249 4.527 -0.000 0.000 0.316 67 F C -1.960 173.950 175.800 0.183 0.000 1.121 67 F CA -1.262 56.854 58.000 0.192 0.000 0.911 67 F CB 1.211 40.288 39.000 0.129 0.000 1.179 67 F HN 0.550 nan 8.300 nan 0.000 0.443 68 L N 4.946 125.762 121.223 -0.679 0.000 2.381 68 L HA 0.566 4.905 4.340 -0.000 0.000 0.268 68 L C -0.807 175.592 176.870 -0.785 0.000 0.997 68 L CA -0.544 53.948 54.840 -0.581 0.000 0.818 68 L CB 2.201 43.896 42.059 -0.607 0.000 1.310 68 L HN 0.547 nan 8.230 nan 0.000 0.416 69 E N 1.401 121.360 120.200 -0.402 0.000 2.222 69 E HA 0.719 5.069 4.350 -0.000 0.000 0.267 69 E C -1.289 175.197 176.600 -0.190 0.000 0.884 69 E CA -0.818 55.374 56.400 -0.346 0.000 0.764 69 E CB 2.994 32.703 29.700 0.015 0.000 1.169 69 E HN 0.423 nan 8.360 nan 0.000 0.413 70 V N -0.363 119.371 119.914 -0.300 0.000 2.769 70 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 70 V C -1.054 175.156 176.094 0.193 0.000 1.061 70 V CA -0.890 61.373 62.300 -0.061 0.000 0.931 70 V CB 2.196 33.937 31.823 -0.136 0.000 1.010 70 V HN 0.804 nan 8.190 nan 0.000 0.433 71 W N 5.305 126.673 121.300 0.114 0.000 2.884 71 W HA 0.651 5.311 4.660 0.000 0.000 0.336 71 W C -1.444 175.229 176.519 0.257 0.000 1.038 71 W CA -0.434 57.069 57.345 0.263 0.000 1.247 71 W CB 2.092 31.745 29.460 0.321 0.000 1.351 71 W HN 1.029 nan 8.180 nan 0.000 0.446 72 Q N 3.832 123.517 119.800 -0.192 0.000 2.462 72 Q HA 0.796 5.136 4.340 -0.000 0.000 0.285 72 Q C -1.409 174.224 176.000 -0.612 0.000 1.035 72 Q CA -0.952 54.684 55.803 -0.278 0.000 0.799 72 Q CB 2.152 30.814 28.738 -0.126 0.000 1.452 72 Q HN 0.358 nan 8.270 nan 0.000 0.404 73 A N 1.215 123.466 122.820 -0.949 0.000 2.271 73 A HA 0.499 4.819 4.320 -0.000 0.000 0.288 73 A C -0.396 176.842 177.584 -0.577 0.000 1.094 73 A CA -0.103 51.276 52.037 -1.096 0.000 0.828 73 A CB 0.168 18.431 19.000 -1.229 0.000 1.091 73 A HN 0.884 nan 8.150 nan 0.000 0.493 74 D N 0.001 120.072 120.400 -0.549 0.000 2.398 74 D HA 0.376 5.016 4.640 -0.000 0.000 0.264 74 D C 1.112 177.055 176.300 -0.595 0.000 1.263 74 D CA 0.177 53.686 54.000 -0.818 0.000 1.037 74 D CB 0.115 40.497 40.800 -0.697 0.000 1.101 74 D HN 0.454 nan 8.370 nan 0.000 0.551 75 A N -0.564 121.917 122.820 -0.566 0.000 2.070 75 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 75 A C 1.504 178.924 177.584 -0.273 0.000 1.159 75 A CA 0.984 52.795 52.037 -0.378 0.000 0.656 75 A CB -0.688 18.117 19.000 -0.325 0.000 0.800 75 A HN 0.532 nan 8.150 nan 0.000 0.453 76 N N -0.716 117.827 118.700 -0.262 0.000 2.280 76 N HA 0.142 4.881 4.740 -0.000 0.000 0.192 76 N C 0.935 176.338 175.510 -0.179 0.000 1.109 76 N CA 0.882 53.822 53.050 -0.184 0.000 0.855 76 N CB 0.397 38.797 38.487 -0.145 0.000 0.974 76 N HN 0.585 nan 8.380 nan 0.000 0.482 77 G N 1.372 110.023 108.800 -0.247 0.000 2.225 77 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 77 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 77 G C -0.422 174.339 174.900 -0.232 0.000 1.060 77 G CA -0.085 44.865 45.100 -0.249 0.000 0.833 77 G HN 0.379 nan 8.290 nan 0.000 0.498 78 E N -0.995 119.042 120.200 -0.272 0.000 2.248 78 E HA 0.483 4.833 4.350 -0.000 0.000 0.267 78 E C -0.948 175.501 176.600 -0.252 0.000 0.877 78 E CA -0.945 55.355 56.400 -0.166 0.000 0.759 78 E CB 1.483 31.137 29.700 -0.076 0.000 1.182 78 E HN 0.263 nan 8.360 nan 0.000 0.418 79 Y N 1.868 122.130 120.300 -0.063 0.000 2.383 79 Y HA 0.073 4.623 4.550 -0.000 0.000 0.344 79 Y C 0.325 176.233 175.900 0.014 0.000 0.986 79 Y CA -0.483 57.551 58.100 -0.110 0.000 1.175 79 Y CB 0.911 39.352 38.460 -0.031 0.000 1.152 79 Y HN 0.194 nan 8.280 nan 0.000 0.511 80 Q N 4.344 124.218 119.800 0.124 0.000 2.441 80 Q HA 0.040 4.380 4.340 -0.000 0.000 0.234 80 Q C 0.452 176.647 176.000 0.324 0.000 1.078 80 Q CA -0.200 55.714 55.803 0.185 0.000 0.907 80 Q CB 0.744 29.571 28.738 0.149 0.000 1.269 80 Q HN 0.833 nan 8.270 nan 0.000 0.502 81 D N 0.915 121.545 120.400 0.383 0.000 2.183 81 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 81 D C 0.267 176.739 176.300 0.287 0.000 0.969 81 D CA 0.298 54.556 54.000 0.431 0.000 0.842 81 D CB 0.158 41.138 40.800 0.299 0.000 0.957 81 D HN 0.308 nan 8.370 nan 0.000 0.484 82 A N 0.637 123.581 122.820 0.207 0.000 2.655 82 A HA 0.144 4.463 4.320 -0.000 0.000 0.297 82 A C -0.754 176.935 177.584 0.174 0.000 1.461 82 A CA -0.426 51.707 52.037 0.160 0.000 1.146 82 A CB -1.318 17.746 19.000 0.107 0.000 1.108 82 A HN 0.298 nan 8.150 nan 0.000 0.550 83 Y N 3.437 123.797 120.300 0.100 0.000 2.465 83 Y HA 0.306 4.856 4.550 -0.000 0.000 0.331 83 Y C 0.251 176.197 175.900 0.076 0.000 1.102 83 Y CA 0.798 58.960 58.100 0.103 0.000 1.358 83 Y CB 0.353 38.884 38.460 0.118 0.000 1.213 83 Y HN 0.715 nan 8.280 nan 0.000 0.525 84 N N 5.335 123.893 118.700 -0.237 0.000 2.431 84 N HA 0.144 4.884 4.740 -0.000 0.000 0.275 84 N C -0.472 174.879 175.510 -0.264 0.000 1.091 84 N CA -0.513 52.468 53.050 -0.115 0.000 0.922 84 N CB 1.346 39.811 38.487 -0.036 0.000 1.666 84 N HN 0.830 nan 8.380 nan 0.000 0.484 85 L N 1.763 122.910 121.223 -0.127 0.000 2.610 85 L HA 0.118 4.457 4.340 -0.000 0.000 0.232 85 L C 1.372 178.206 176.870 -0.060 0.000 1.149 85 L CA 0.747 55.527 54.840 -0.100 0.000 0.872 85 L CB 0.110 42.179 42.059 0.017 0.000 0.992 85 L HN 0.564 nan 8.230 nan 0.000 0.447 86 E N -0.554 119.618 120.200 -0.047 0.000 2.442 86 E HA 0.017 4.366 4.350 -0.000 0.000 0.195 86 E C 0.146 176.731 176.600 -0.025 0.000 1.030 86 E CA -0.217 56.171 56.400 -0.021 0.000 0.869 86 E CB 0.305 30.003 29.700 -0.005 0.000 0.857 86 E HN 0.428 nan 8.360 nan 0.000 0.505 87 N N 0.559 119.226 118.700 -0.055 0.000 2.508 87 N HA 0.038 4.778 4.740 -0.000 0.000 0.264 87 N C 0.594 176.095 175.510 -0.016 0.000 1.216 87 N CA 0.168 53.196 53.050 -0.037 0.000 0.943 87 N CB 1.244 39.688 38.487 -0.072 0.000 1.113 87 N HN 0.008 nan 8.380 nan 0.000 0.447 88 A N 1.502 124.344 122.820 0.036 0.000 1.930 88 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 88 A C 0.418 178.087 177.584 0.142 0.000 1.175 88 A CA 1.137 53.222 52.037 0.081 0.000 0.627 88 A CB -0.162 18.893 19.000 0.091 0.000 0.815 88 A HN 0.585 nan 8.150 nan 0.000 0.443 89 F N -0.176 119.748 119.950 -0.044 0.000 2.569 89 F HA 0.544 5.071 4.527 -0.000 0.000 0.312 89 F C -1.334 174.424 175.800 -0.070 0.000 1.109 89 F CA -1.376 56.587 58.000 -0.060 0.000 0.919 89 F CB 1.522 40.473 39.000 -0.082 0.000 1.211 89 F HN -0.040 nan 8.300 nan 0.000 0.446 90 N N 3.049 121.180 118.700 -0.949 0.000 2.314 90 N HA 0.213 4.953 4.740 -0.000 0.000 0.294 90 N C -0.116 174.837 175.510 -0.927 0.000 1.029 90 N CA -0.355 52.310 53.050 -0.642 0.000 0.845 90 N CB 2.210 40.413 38.487 -0.474 0.000 1.321 90 N HN 0.583 nan 8.380 nan 0.000 0.481 91 S N 0.691 116.179 115.700 -0.354 0.000 2.481 91 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 91 S C 0.293 174.949 174.600 0.093 0.000 0.996 91 S CA 0.502 58.541 58.200 -0.268 0.000 0.942 91 S CB -0.054 62.860 63.200 -0.476 0.000 0.768 91 S HN 0.509 nan 8.310 nan 0.000 0.520 92 F N 0.972 121.085 119.950 0.271 0.000 2.458 92 F HA 0.684 5.211 4.527 -0.000 0.000 0.330 92 F C 0.322 176.287 175.800 0.275 0.000 1.082 92 F CA -0.501 57.757 58.000 0.430 0.000 0.995 92 F CB 1.419 40.721 39.000 0.504 0.000 1.170 92 F HN 0.009 nan 8.300 nan 0.000 0.478 93 G N 4.090 112.507 108.800 -0.639 0.000 2.646 93 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 93 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 93 G C -2.005 172.478 174.900 -0.696 0.000 1.445 93 G CA -1.091 43.730 45.100 -0.465 0.000 0.814 93 G HN 0.678 nan 8.290 nan 0.000 0.495 94 R N -0.373 119.873 120.500 -0.423 0.000 2.686 94 R HA 0.797 5.137 4.340 -0.000 0.000 0.286 94 R C -0.913 174.998 176.300 -0.649 0.000 0.969 94 R CA -0.699 55.157 56.100 -0.406 0.000 0.898 94 R CB 2.568 32.916 30.300 0.080 0.000 1.183 94 R HN 0.596 nan 8.270 nan 0.000 0.456 95 T N 0.100 114.254 114.554 -0.667 0.000 2.841 95 T HA 0.864 5.214 4.350 -0.000 0.000 0.296 95 T C -1.743 172.820 174.700 -0.229 0.000 1.166 95 T CA -0.401 61.259 62.100 -0.732 0.000 1.007 95 T CB 1.877 70.451 68.868 -0.489 0.000 1.253 95 T HN 0.714 nan 8.240 nan 0.000 0.511 96 A N 0.937 123.804 122.820 0.078 0.000 2.610 96 A HA 0.786 5.106 4.320 -0.000 0.000 0.291 96 A C -0.614 177.158 177.584 0.312 0.000 1.086 96 A CA -0.458 51.774 52.037 0.326 0.000 0.677 96 A CB 1.226 20.586 19.000 0.600 0.000 1.278 96 A HN 1.157 nan 8.150 nan 0.000 0.414 97 T N -0.479 114.258 114.554 0.306 0.000 2.786 97 T HA 0.709 5.059 4.350 -0.000 0.000 0.283 97 T C 0.101 174.902 174.700 0.169 0.000 0.992 97 T CA 0.188 62.420 62.100 0.220 0.000 0.954 97 T CB 0.932 69.911 68.868 0.185 0.000 0.934 97 T HN 1.561 nan 8.240 nan 0.000 0.440 98 T N 0.055 114.670 114.554 0.102 0.000 2.870 98 T HA 0.566 4.916 4.350 -0.000 0.000 0.277 98 T C 0.506 175.249 174.700 0.071 0.000 1.000 98 T CA -0.986 61.189 62.100 0.124 0.000 0.982 98 T CB 0.727 69.657 68.868 0.103 0.000 1.249 98 T HN 0.348 nan 8.240 nan 0.000 0.589 99 F N 0.388 120.393 119.950 0.091 0.000 2.456 99 F HA 0.103 4.630 4.527 -0.001 0.000 0.298 99 F C 2.100 177.932 175.800 0.053 0.000 1.104 99 F CA 0.599 58.641 58.000 0.069 0.000 1.435 99 F CB 0.016 39.057 39.000 0.069 0.000 1.078 99 F HN 0.529 nan 8.300 nan 0.000 0.546 100 D N -0.366 120.163 120.400 0.216 0.000 2.346 100 D HA 0.192 4.832 4.640 -0.000 0.000 0.206 100 D C 0.628 176.986 176.300 0.096 0.000 1.001 100 D CA 0.581 54.663 54.000 0.136 0.000 0.871 100 D CB 0.384 41.253 40.800 0.116 0.000 0.943 100 D HN 0.115 nan 8.370 nan 0.000 0.518 101 A N 0.398 123.272 122.820 0.089 0.000 2.768 101 A HA 0.518 4.838 4.320 -0.000 0.000 0.299 101 A C 0.915 178.528 177.584 0.048 0.000 1.171 101 A CA -0.487 51.592 52.037 0.070 0.000 0.759 101 A CB 0.978 20.037 19.000 0.098 0.000 1.267 101 A HN 0.025 nan 8.150 nan 0.000 0.421 102 G N 0.451 109.254 108.800 0.004 0.000 2.956 102 G HA2 0.228 4.188 3.960 -0.000 0.000 0.207 102 G HA3 0.228 4.188 3.960 -0.000 0.000 0.207 102 G C 0.328 175.203 174.900 -0.041 0.000 1.162 102 G CA 0.530 45.605 45.100 -0.042 0.000 0.796 102 G HN 0.653 nan 8.290 nan 0.000 0.527 103 E N 0.812 121.003 120.200 -0.015 0.000 2.191 103 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 103 E C -0.138 176.470 176.600 0.014 0.000 0.881 103 E CA -1.289 55.066 56.400 -0.075 0.000 0.757 103 E CB 1.074 30.710 29.700 -0.108 0.000 1.147 103 E HN 0.330 nan 8.360 nan 0.000 0.414 104 W N 3.443 124.746 121.300 0.004 0.000 2.303 104 W HA 0.507 5.167 4.660 -0.000 0.000 0.334 104 W C -0.723 175.783 176.519 -0.022 0.000 1.197 104 W CA -0.643 56.700 57.345 -0.004 0.000 1.262 104 W CB 0.478 29.929 29.460 -0.016 0.000 1.153 104 W HN 0.452 nan 8.180 nan 0.000 0.596 105 T N 0.465 115.181 114.554 0.270 0.000 2.907 105 T HA 0.710 5.060 4.350 -0.000 0.000 0.292 105 T C -1.507 173.277 174.700 0.140 0.000 1.043 105 T CA -0.903 61.258 62.100 0.101 0.000 1.003 105 T CB 2.260 71.140 68.868 0.021 0.000 1.084 105 T HN 0.448 nan 8.240 nan 0.000 0.483 106 L N 1.877 123.115 121.223 0.025 0.000 2.505 106 L HA 0.425 4.764 4.340 -0.000 0.000 0.266 106 L C -1.311 175.490 176.870 -0.116 0.000 0.954 106 L CA -0.422 54.435 54.840 0.030 0.000 0.852 106 L CB 1.872 44.042 42.059 0.186 0.000 1.282 106 L HN 0.850 nan 8.230 nan 0.000 0.403 107 H N 3.332 122.437 119.070 0.058 0.000 2.581 107 H HA 0.611 5.167 4.556 -0.000 0.000 0.308 107 H C -0.535 174.843 175.328 0.083 0.000 1.040 107 H CA -0.258 55.842 56.048 0.086 0.000 1.231 107 H CB 1.826 31.640 29.762 0.087 0.000 1.396 107 H HN 0.601 nan 8.280 nan 0.000 0.467 108 T N 1.637 116.290 114.554 0.165 0.000 2.665 108 T HA 0.399 4.749 4.350 -0.000 0.000 0.303 108 T C -0.830 173.872 174.700 0.004 0.000 1.334 108 T CA -0.537 61.649 62.100 0.143 0.000 1.011 108 T CB 1.184 70.151 68.868 0.165 0.000 1.573 108 T HN 0.358 nan 8.240 nan 0.000 0.492 109 V N 0.180 120.056 119.914 -0.063 0.000 3.093 109 V HA 0.725 4.844 4.120 -0.000 0.000 0.320 109 V C -0.028 175.931 176.094 -0.224 0.000 1.093 109 V CA -1.016 61.113 62.300 -0.285 0.000 1.016 109 V CB 1.327 32.844 31.823 -0.510 0.000 1.096 109 V HN 0.939 nan 8.190 nan 0.000 0.452 110 K N 3.274 123.502 120.400 -0.287 0.000 2.349 110 K HA 0.379 4.699 4.320 -0.000 0.000 0.288 110 K C -2.340 174.045 176.600 -0.360 0.000 1.058 110 K CA -1.717 54.332 56.287 -0.397 0.000 0.953 110 K CB 0.769 32.969 32.500 -0.499 0.000 0.997 110 K HN 0.683 nan 8.250 nan 0.000 0.477 111 P HA 0.030 nan 4.420 nan 0.000 0.271 111 P C -0.124 177.004 177.300 -0.287 0.000 1.216 111 P CA -0.253 62.657 63.100 -0.316 0.000 0.776 111 P CB 0.992 32.520 31.700 -0.288 0.000 0.881 112 G N 1.523 110.138 108.800 -0.307 0.000 2.588 112 G HA2 0.358 4.317 3.960 -0.000 0.000 0.281 112 G HA3 0.358 4.317 3.960 -0.000 0.000 0.281 112 G C -0.450 174.339 174.900 -0.186 0.000 1.236 112 G CA -0.621 44.342 45.100 -0.228 0.000 0.969 112 G HN 0.364 nan 8.290 nan 0.000 0.504 113 V N 0.152 119.999 119.914 -0.113 0.000 2.555 113 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 113 V C 0.555 176.621 176.094 -0.046 0.000 1.044 113 V CA -0.254 62.016 62.300 -0.051 0.000 1.026 113 V CB 0.772 32.585 31.823 -0.017 0.000 0.981 113 V HN 0.662 nan 8.190 nan 0.000 0.480 114 V N 2.352 122.271 119.914 0.008 0.000 2.823 114 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 114 V C -0.385 175.759 176.094 0.084 0.000 1.072 114 V CA -1.160 61.170 62.300 0.051 0.000 0.937 114 V CB 2.085 33.977 31.823 0.116 0.000 1.013 114 V HN 0.699 nan 8.190 nan 0.000 0.430 115 N N 3.009 121.750 118.700 0.067 0.000 2.508 115 N HA 0.359 5.098 4.740 -0.000 0.000 0.285 115 N C -0.095 175.446 175.510 0.052 0.000 1.144 115 N CA -0.356 52.725 53.050 0.051 0.000 0.978 115 N CB 1.169 39.676 38.487 0.033 0.000 1.180 115 N HN 1.025 nan 8.380 nan 0.000 0.484 116 N N -0.198 118.519 118.700 0.029 0.000 2.381 116 N HA 0.222 4.961 4.740 -0.000 0.000 0.289 116 N C 0.801 176.313 175.510 0.004 0.000 1.288 116 N CA -0.315 52.739 53.050 0.007 0.000 0.960 116 N CB -0.291 38.186 38.487 -0.016 0.000 1.116 116 N HN 0.408 nan 8.380 nan 0.000 0.557 117 A N -0.895 121.919 122.820 -0.009 0.000 1.933 117 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 117 A C 2.052 179.635 177.584 -0.001 0.000 1.175 117 A CA 2.034 54.068 52.037 -0.006 0.000 0.628 117 A CB -1.441 17.552 19.000 -0.013 0.000 0.814 117 A HN 0.856 nan 8.150 nan 0.000 0.444 118 A N -1.960 120.859 122.820 -0.002 0.000 2.206 118 A HA 0.390 4.710 4.320 -0.000 0.000 0.211 118 A C 1.826 179.412 177.584 0.004 0.000 1.158 118 A CA 1.293 53.330 52.037 -0.000 0.000 0.761 118 A CB -0.855 18.143 19.000 -0.002 0.000 0.801 118 A HN 1.893 nan 8.150 nan 0.000 0.473 119 G N -1.800 107.004 108.800 0.007 0.000 2.141 119 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.242 119 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.242 119 G C 0.075 174.981 174.900 0.011 0.000 0.982 119 G CA 0.073 45.179 45.100 0.010 0.000 0.662 119 G HN 0.842 nan 8.290 nan 0.000 0.527 120 V N 1.332 121.252 119.914 0.010 0.000 2.432 120 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 120 V C -1.639 174.467 176.094 0.020 0.000 1.043 120 V CA -1.731 60.575 62.300 0.011 0.000 0.925 120 V CB 1.507 33.334 31.823 0.006 0.000 0.985 120 V HN 0.085 nan 8.190 nan 0.000 0.466 121 P HA 0.180 nan 4.420 nan 0.000 0.267 121 P C -0.256 177.076 177.300 0.053 0.000 1.209 121 P CA 0.333 63.455 63.100 0.037 0.000 0.763 121 P CB 0.370 32.087 31.700 0.028 0.000 0.816 122 M N 2.326 121.976 119.600 0.083 0.000 2.342 122 M HA 0.500 4.980 4.480 -0.000 0.000 0.332 122 M C 0.652 177.061 176.300 0.182 0.000 1.166 122 M CA -0.764 54.608 55.300 0.121 0.000 1.086 122 M CB 1.368 34.043 32.600 0.126 0.000 1.541 122 M HN 0.281 nan 8.290 nan 0.000 0.462 123 A N 2.562 125.535 122.820 0.255 0.000 2.366 123 A HA 0.446 4.766 4.320 -0.000 0.000 0.249 123 A C -2.429 175.352 177.584 0.329 0.000 1.084 123 A CA -1.237 50.977 52.037 0.295 0.000 0.794 123 A CB -0.717 18.512 19.000 0.381 0.000 1.034 123 A HN 0.449 nan 8.150 nan 0.000 0.491 124 P HA 0.128 nan 4.420 nan 0.000 0.262 124 P C -0.672 176.691 177.300 0.104 0.000 1.199 124 P CA 0.963 64.149 63.100 0.144 0.000 0.763 124 P CB 0.160 31.946 31.700 0.144 0.000 0.790 125 H N 2.430 121.390 119.070 -0.184 0.000 2.980 125 H HA 0.597 5.153 4.556 -0.000 0.000 0.367 125 H C -1.330 173.825 175.328 -0.288 0.000 1.206 125 H CA -1.178 54.566 56.048 -0.507 0.000 1.126 125 H CB 1.123 30.371 29.762 -0.856 0.000 1.838 125 H HN 0.148 nan 8.280 nan 0.000 0.552 126 I N 2.204 122.605 120.570 -0.282 0.000 2.436 126 I HA 0.149 4.318 4.170 -0.000 0.000 0.289 126 I C -0.479 175.629 176.117 -0.015 0.000 1.010 126 I CA -0.800 60.412 61.300 -0.147 0.000 1.098 126 I CB 1.667 39.575 38.000 -0.154 0.000 1.266 126 I HN 0.414 nan 8.210 nan 0.000 0.434 127 N N 7.744 126.532 118.700 0.147 0.000 2.430 127 N HA 0.468 5.208 4.740 -0.000 0.000 0.265 127 N C -0.688 174.970 175.510 0.245 0.000 1.100 127 N CA -0.031 53.175 53.050 0.260 0.000 0.961 127 N CB 1.719 40.434 38.487 0.379 0.000 1.075 127 N HN 0.430 nan 8.380 nan 0.000 0.478 128 I N 0.668 121.386 120.570 0.247 0.000 2.603 128 I HA 0.250 4.419 4.170 -0.000 0.000 0.300 128 I C 0.088 176.361 176.117 0.262 0.000 1.017 128 I CA -0.582 60.826 61.300 0.180 0.000 1.098 128 I CB 1.779 39.849 38.000 0.117 0.000 1.279 128 I HN 0.217 nan 8.210 nan 0.000 0.437 129 S N 5.374 121.167 115.700 0.155 0.000 2.707 129 S HA 0.478 4.948 4.470 -0.000 0.000 0.303 129 S C -0.915 173.611 174.600 -0.123 0.000 1.132 129 S CA -0.407 57.826 58.200 0.054 0.000 1.046 129 S CB 1.371 64.692 63.200 0.201 0.000 1.004 129 S HN 0.361 nan 8.310 nan 0.000 0.483 130 L N 4.960 126.014 121.223 -0.283 0.000 2.282 130 L HA 0.744 5.084 4.340 -0.000 0.000 0.288 130 L C -1.724 174.913 176.870 -0.389 0.000 1.033 130 L CA -0.029 54.678 54.840 -0.222 0.000 0.807 130 L CB 0.013 41.993 42.059 -0.130 0.000 1.209 130 L HN 0.475 nan 8.230 nan 0.000 0.423 131 F N 4.353 124.317 119.950 0.023 0.000 2.551 131 F HA 0.923 5.449 4.527 -0.001 0.000 0.316 131 F C 0.270 176.117 175.800 0.079 0.000 1.089 131 F CA -0.159 57.892 58.000 0.086 0.000 0.915 131 F CB 1.937 41.071 39.000 0.223 0.000 1.186 131 F HN 0.723 nan 8.300 nan 0.000 0.456 132 A N 1.653 124.593 122.820 0.200 0.000 2.490 132 A HA 0.635 4.954 4.320 -0.000 0.000 0.292 132 A C -1.248 176.355 177.584 0.033 0.000 1.047 132 A CA -1.290 50.803 52.037 0.094 0.000 0.632 132 A CB 1.192 20.228 19.000 0.059 0.000 1.323 132 A HN 0.842 nan 8.150 nan 0.000 0.448 133 R N 0.217 120.711 120.500 -0.010 0.000 2.590 133 R HA 0.490 4.830 4.340 -0.000 0.000 0.274 133 R C 0.934 177.222 176.300 -0.021 0.000 1.061 133 R CA 0.589 56.668 56.100 -0.034 0.000 1.081 133 R CB 0.279 30.540 30.300 -0.065 0.000 0.984 133 R HN 2.530 nan 8.270 nan 0.000 0.448 134 G N 2.348 111.134 108.800 -0.023 0.000 2.225 134 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 134 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 134 G C 0.131 175.009 174.900 -0.037 0.000 0.988 134 G CA 0.157 45.243 45.100 -0.024 0.000 0.625 134 G HN 0.602 nan 8.290 nan 0.000 0.527 135 I N 2.085 122.633 120.570 -0.037 0.000 2.347 135 I HA 0.240 4.410 4.170 -0.000 0.000 0.283 135 I C 1.055 177.147 176.117 -0.043 0.000 1.058 135 I CA -0.898 60.361 61.300 -0.069 0.000 1.202 135 I CB 1.013 38.957 38.000 -0.093 0.000 1.386 135 I HN -0.035 nan 8.210 nan 0.000 0.475 136 N N 5.051 123.719 118.700 -0.055 0.000 2.120 136 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 136 N C 0.357 175.850 175.510 -0.029 0.000 1.024 136 N CA 1.368 54.398 53.050 -0.034 0.000 0.852 136 N CB 0.545 39.007 38.487 -0.042 0.000 1.003 136 N HN 0.518 nan 8.380 nan 0.000 0.424 137 I N 1.425 121.940 120.570 -0.092 0.000 2.533 137 I HA 0.087 4.256 4.170 -0.000 0.000 0.290 137 I C -0.308 175.638 176.117 -0.285 0.000 1.056 137 I CA -0.919 60.299 61.300 -0.135 0.000 1.057 137 I CB 1.394 39.279 38.000 -0.191 0.000 1.240 137 I HN 0.137 nan 8.210 nan 0.000 0.423 138 H N 6.622 125.451 119.070 -0.401 0.000 3.016 138 H HA 0.122 4.678 4.556 -0.000 0.000 0.345 138 H C -1.298 173.601 175.328 -0.714 0.000 1.066 138 H CA -0.133 55.475 56.048 -0.734 0.000 1.390 138 H CB 0.311 29.252 29.762 -1.368 0.000 1.344 138 H HN 0.493 nan 8.280 nan 0.000 0.605 139 L N 3.780 124.626 121.223 -0.629 0.000 2.272 139 L HA 0.198 4.538 4.340 -0.000 0.000 0.289 139 L C 0.374 177.057 176.870 -0.312 0.000 1.032 139 L CA -0.554 53.929 54.840 -0.596 0.000 0.810 139 L CB 0.791 42.282 42.059 -0.947 0.000 1.205 139 L HN 0.550 nan 8.230 nan 0.000 0.422 140 H N 1.762 120.837 119.070 0.008 0.000 2.527 140 H HA 0.460 5.016 4.556 -0.000 0.000 0.321 140 H C -0.234 175.377 175.328 0.473 0.000 1.087 140 H CA -0.057 56.144 56.048 0.254 0.000 1.337 140 H CB 2.125 32.031 29.762 0.241 0.000 1.440 140 H HN 0.504 nan 8.280 nan 0.000 0.490 141 T N 2.328 117.260 114.554 0.631 0.000 2.762 141 T HA 0.505 4.855 4.350 -0.000 0.000 0.301 141 T C -0.843 174.179 174.700 0.536 0.000 1.299 141 T CA -0.769 61.670 62.100 0.565 0.000 1.005 141 T CB 1.854 70.966 68.868 0.406 0.000 1.377 141 T HN 0.612 nan 8.240 nan 0.000 0.504 142 R N 0.999 121.802 120.500 0.506 0.000 2.750 142 R HA 0.670 5.010 4.340 -0.000 0.000 0.281 142 R C -1.284 174.972 176.300 -0.073 0.000 0.972 142 R CA -0.845 55.387 56.100 0.221 0.000 0.912 142 R CB 2.068 32.509 30.300 0.234 0.000 1.187 142 R HN 0.520 nan 8.270 nan 0.000 0.464 143 L N 3.049 123.995 121.223 -0.462 0.000 2.305 143 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 143 L C -1.492 174.837 176.870 -0.901 0.000 1.013 143 L CA -0.524 53.764 54.840 -0.920 0.000 0.819 143 L CB 0.611 42.040 42.059 -1.051 0.000 1.227 143 L HN 0.573 nan 8.230 nan 0.000 0.417 144 Y N 3.493 123.400 120.300 -0.655 0.000 2.567 144 Y HA 0.551 5.100 4.550 -0.000 0.000 0.333 144 Y C -0.558 174.893 175.900 -0.747 0.000 1.106 144 Y CA -0.353 57.403 58.100 -0.573 0.000 1.157 144 Y CB 1.747 40.096 38.460 -0.185 0.000 1.277 144 Y HN 0.355 nan 8.280 nan 0.000 0.490 145 F N 0.555 120.507 119.950 0.003 0.000 2.480 145 F HA 0.232 4.758 4.527 -0.000 0.000 0.329 145 F C 0.905 176.747 175.800 0.071 0.000 1.091 145 F CA -1.063 56.875 58.000 -0.103 0.000 0.972 145 F CB 1.057 39.853 39.000 -0.340 0.000 1.150 145 F HN 0.545 nan 8.300 nan 0.000 0.467 146 D N -0.306 120.288 120.400 0.322 0.000 2.312 146 D HA -0.160 4.480 4.640 -0.000 0.000 0.211 146 D C 0.859 177.283 176.300 0.207 0.000 0.964 146 D CA 0.887 55.028 54.000 0.234 0.000 0.877 146 D CB -0.516 40.407 40.800 0.204 0.000 0.924 146 D HN 0.571 nan 8.370 nan 0.000 0.515 147 D N -0.052 120.504 120.400 0.259 0.000 2.328 147 D HA -0.052 4.588 4.640 -0.000 0.000 0.221 147 D C 0.464 176.842 176.300 0.130 0.000 1.072 147 D CA 0.061 54.166 54.000 0.175 0.000 0.850 147 D CB -0.199 40.709 40.800 0.181 0.000 0.922 147 D HN 0.125 nan 8.370 nan 0.000 0.516 148 E N 0.200 120.492 120.200 0.154 0.000 2.815 148 E HA 0.315 4.665 4.350 -0.000 0.000 0.211 148 E C 1.096 177.761 176.600 0.108 0.000 1.004 148 E CA -0.272 56.203 56.400 0.125 0.000 1.173 148 E CB 1.007 30.809 29.700 0.169 0.000 1.163 148 E HN 0.283 nan 8.360 nan 0.000 0.449 149 A N 0.661 123.533 122.820 0.087 0.000 1.948 149 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 149 A C 2.092 179.699 177.584 0.039 0.000 1.177 149 A CA 1.443 53.515 52.037 0.058 0.000 0.636 149 A CB -0.182 18.847 19.000 0.049 0.000 0.815 149 A HN 0.244 nan 8.150 nan 0.000 0.449 150 Q N -1.235 118.587 119.800 0.038 0.000 2.119 150 Q HA -0.047 4.292 4.340 -0.000 0.000 0.201 150 Q C 2.389 178.407 176.000 0.029 0.000 0.972 150 Q CA 1.205 57.024 55.803 0.027 0.000 0.847 150 Q CB -0.262 28.489 28.738 0.023 0.000 0.903 150 Q HN 0.715 nan 8.270 nan 0.000 0.433 151 A N 0.969 123.817 122.820 0.047 0.000 1.970 151 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 151 A C 1.636 179.255 177.584 0.059 0.000 1.170 151 A CA 0.965 53.037 52.037 0.060 0.000 0.645 151 A CB -0.213 18.837 19.000 0.085 0.000 0.816 151 A HN 0.264 nan 8.150 nan 0.000 0.447 152 N N 0.815 119.545 118.700 0.050 0.000 2.244 152 N HA -0.062 4.677 4.740 -0.000 0.000 0.183 152 N C 1.647 177.119 175.510 -0.065 0.000 1.016 152 N CA 1.414 54.451 53.050 -0.022 0.000 0.866 152 N CB -0.436 38.036 38.487 -0.024 0.000 0.980 152 N HN 0.466 nan 8.380 nan 0.000 0.430 153 A N 0.381 123.185 122.820 -0.026 0.000 2.119 153 A HA 0.031 4.350 4.320 -0.000 0.000 0.216 153 A C 1.723 179.293 177.584 -0.023 0.000 1.152 153 A CA 0.900 52.920 52.037 -0.028 0.000 0.708 153 A CB 0.072 19.064 19.000 -0.012 0.000 0.805 153 A HN 0.128 nan 8.150 nan 0.000 0.460 154 K N -1.290 119.104 120.400 -0.011 0.000 2.387 154 K HA 0.142 4.462 4.320 -0.000 0.000 0.203 154 K C -0.210 176.389 176.600 -0.001 0.000 1.030 154 K CA -0.254 56.031 56.287 -0.003 0.000 1.099 154 K CB 0.243 32.748 32.500 0.007 0.000 0.863 154 K HN 0.396 nan 8.250 nan 0.000 0.529 155 C N 2.492 121.785 119.300 -0.011 0.000 2.585 155 C HA 0.177 4.637 4.460 -0.000 0.000 0.406 155 C C -1.297 173.677 174.990 -0.026 0.000 1.312 155 C CA -1.751 57.267 59.018 -0.001 0.000 1.924 155 C CB 0.536 28.278 27.740 0.004 0.000 2.578 155 C HN 0.254 nan 8.230 nan 0.000 0.580 156 P HA -0.072 nan 4.420 nan 0.000 0.221 156 P C 1.428 178.703 177.300 -0.042 0.000 1.150 156 P CA 1.000 64.084 63.100 -0.027 0.000 0.800 156 P CB 0.109 31.795 31.700 -0.024 0.000 0.787 157 V N -0.723 119.154 119.914 -0.062 0.000 2.346 157 V HA -0.133 3.986 4.120 -0.000 0.000 0.244 157 V C 2.249 178.320 176.094 -0.039 0.000 1.037 157 V CA 1.207 63.451 62.300 -0.093 0.000 1.029 157 V CB -1.068 30.642 31.823 -0.188 0.000 0.663 157 V HN 0.029 nan 8.190 nan 0.000 0.454 158 L N 0.629 121.800 121.223 -0.087 0.000 2.141 158 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 158 L C 1.979 178.806 176.870 -0.073 0.000 1.094 158 L CA 1.691 56.441 54.840 -0.150 0.000 0.763 158 L CB -0.931 40.873 42.059 -0.425 0.000 0.908 158 L HN 0.310 nan 8.230 nan 0.000 0.437 159 N N -0.925 117.742 118.700 -0.055 0.000 2.515 159 N HA -0.001 4.739 4.740 -0.000 0.000 0.185 159 N C 1.632 177.140 175.510 -0.004 0.000 1.109 159 N CA 0.466 53.498 53.050 -0.030 0.000 0.903 159 N CB 0.153 38.623 38.487 -0.028 0.000 0.969 159 N HN 0.384 nan 8.380 nan 0.000 0.450 160 L N 0.342 121.573 121.223 0.015 0.000 2.418 160 L HA 0.169 4.509 4.340 -0.000 0.000 0.218 160 L C 0.452 177.359 176.870 0.062 0.000 1.125 160 L CA 0.253 55.117 54.840 0.039 0.000 0.835 160 L CB 0.119 42.208 42.059 0.050 0.000 0.953 160 L HN -0.015 nan 8.230 nan 0.000 0.454 161 I N 0.382 120.991 120.570 0.066 0.000 2.347 161 I HA -0.034 4.136 4.170 -0.000 0.000 0.294 161 I C 1.300 177.427 176.117 0.017 0.000 1.090 161 I CA -0.008 61.324 61.300 0.054 0.000 1.314 161 I CB 0.831 38.860 38.000 0.049 0.000 1.423 161 I HN 0.165 nan 8.210 nan 0.000 0.503 162 E N 4.146 124.355 120.200 0.015 0.000 2.065 162 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 162 E C 0.314 176.911 176.600 -0.005 0.000 1.016 162 E CA 1.213 57.616 56.400 0.004 0.000 0.818 162 E CB 0.070 29.773 29.700 0.005 0.000 0.749 162 E HN 0.578 nan 8.360 nan 0.000 0.453 163 Q N -0.055 119.738 119.800 -0.011 0.000 2.274 163 Q HA 0.112 4.452 4.340 -0.000 0.000 0.256 163 Q C -1.919 174.067 176.000 -0.023 0.000 0.927 163 Q CA -1.703 54.090 55.803 -0.017 0.000 0.939 163 Q CB 1.087 29.812 28.738 -0.021 0.000 1.201 163 Q HN 0.015 nan 8.270 nan 0.000 0.426 164 P HA -0.161 nan 4.420 nan 0.000 0.218 164 P C 0.732 178.015 177.300 -0.029 0.000 1.148 164 P CA 1.252 64.336 63.100 -0.027 0.000 0.822 164 P CB 0.512 32.200 31.700 -0.022 0.000 0.784 165 Q N -0.999 118.784 119.800 -0.028 0.000 2.224 165 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 165 Q C 2.033 178.009 176.000 -0.040 0.000 0.970 165 Q CA 1.153 56.938 55.803 -0.031 0.000 0.865 165 Q CB -0.416 28.304 28.738 -0.030 0.000 0.922 165 Q HN 0.266 nan 8.270 nan 0.000 0.445 166 R N -0.194 120.279 120.500 -0.045 0.000 2.240 166 R HA 0.127 4.466 4.340 -0.000 0.000 0.203 166 R C 1.825 178.090 176.300 -0.059 0.000 1.011 166 R CA 0.345 56.408 56.100 -0.062 0.000 1.007 166 R CB 0.128 30.387 30.300 -0.068 0.000 0.911 166 R HN 0.193 nan 8.270 nan 0.000 0.468 167 R N 0.840 121.312 120.500 -0.047 0.000 2.148 167 R HA -0.065 4.275 4.340 -0.000 0.000 0.223 167 R C 1.607 177.886 176.300 -0.035 0.000 1.088 167 R CA 0.928 56.996 56.100 -0.053 0.000 0.985 167 R CB 0.020 30.277 30.300 -0.072 0.000 0.880 167 R HN 0.318 nan 8.270 nan 0.000 0.451 168 E N 0.030 120.216 120.200 -0.022 0.000 2.268 168 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 168 E C 1.735 178.353 176.600 0.031 0.000 0.995 168 E CA 1.539 57.942 56.400 0.004 0.000 0.836 168 E CB 0.036 29.733 29.700 -0.004 0.000 0.763 168 E HN 0.426 nan 8.360 nan 0.000 0.491 169 T N -1.090 113.468 114.554 0.006 0.000 3.035 169 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 169 T C 1.704 176.491 174.700 0.145 0.000 1.109 169 T CA 0.440 62.540 62.100 0.001 0.000 1.119 169 T CB -0.054 68.757 68.868 -0.095 0.000 0.900 169 T HN 0.085 nan 8.240 nan 0.000 0.503 170 L N 0.016 121.358 121.223 0.200 0.000 2.592 170 L HA 0.464 4.804 4.340 -0.000 0.000 0.227 170 L C 0.368 177.439 176.870 0.335 0.000 1.127 170 L CA -0.028 55.042 54.840 0.384 0.000 0.884 170 L CB -0.023 42.213 42.059 0.295 0.000 1.065 170 L HN 0.274 nan 8.230 nan 0.000 0.457 171 I N 0.798 121.518 120.570 0.251 0.000 2.312 171 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 171 I C 0.506 176.767 176.117 0.239 0.000 1.008 171 I CA -0.318 61.086 61.300 0.172 0.000 1.226 171 I CB 1.542 39.606 38.000 0.108 0.000 1.371 171 I HN -0.053 nan 8.210 nan 0.000 0.468 172 A N 5.447 128.372 122.820 0.176 0.000 2.366 172 A HA 0.625 4.945 4.320 -0.000 0.000 0.272 172 A C 0.329 178.103 177.584 0.316 0.000 1.135 172 A CA -0.556 51.648 52.037 0.279 0.000 0.804 172 A CB 0.293 19.386 19.000 0.155 0.000 1.064 172 A HN 0.722 nan 8.150 nan 0.000 0.499 173 K N 2.781 123.344 120.400 0.271 0.000 2.297 173 K HA 0.366 4.686 4.320 -0.000 0.000 0.286 173 K C 0.225 176.946 176.600 0.202 0.000 1.053 173 K CA -0.388 56.025 56.287 0.211 0.000 0.940 173 K CB 0.250 32.823 32.500 0.122 0.000 1.019 173 K HN 0.878 nan 8.250 nan 0.000 0.475 174 R N 1.389 121.981 120.500 0.154 0.000 2.442 174 R HA 0.394 4.734 4.340 -0.000 0.000 0.291 174 R C 0.032 176.272 176.300 -0.100 0.000 1.069 174 R CA 0.414 56.456 56.100 -0.096 0.000 1.022 174 R CB -0.235 29.986 30.300 -0.131 0.000 0.976 174 R HN 0.997 nan 8.270 nan 0.000 0.443 175 C N 0.508 119.709 119.300 -0.163 0.000 3.335 175 C HA 0.634 5.094 4.460 -0.000 0.000 0.356 175 C C -1.078 173.836 174.990 -0.126 0.000 1.570 175 C CA -1.027 57.929 59.018 -0.103 0.000 1.271 175 C CB 1.721 29.427 27.740 -0.057 0.000 1.873 175 C HN 0.797 nan 8.230 nan 0.000 0.439 176 E N 0.067 120.219 120.200 -0.081 0.000 2.241 176 E HA 0.592 4.942 4.350 -0.000 0.000 0.263 176 E C -1.629 174.944 176.600 -0.045 0.000 0.882 176 E CA -0.374 55.984 56.400 -0.069 0.000 0.769 176 E CB 2.305 31.971 29.700 -0.057 0.000 1.185 176 E HN 0.535 nan 8.360 nan 0.000 0.415 177 V N 4.277 124.168 119.914 -0.038 0.000 2.304 177 V HA 0.131 4.251 4.120 -0.000 0.000 0.278 177 V C -0.366 175.723 176.094 -0.008 0.000 1.018 177 V CA -0.671 61.616 62.300 -0.021 0.000 0.814 177 V CB 1.126 32.935 31.823 -0.022 0.000 1.021 177 V HN 0.828 nan 8.190 nan 0.000 0.440 178 D N 4.533 124.930 120.400 -0.005 0.000 2.689 178 D HA -0.198 4.442 4.640 -0.000 0.000 0.237 178 D C 1.332 177.632 176.300 -0.000 0.000 1.148 178 D CA 1.429 55.430 54.000 0.002 0.000 0.656 178 D CB -0.892 39.915 40.800 0.012 0.000 1.050 178 D HN 1.317 nan 8.370 nan 0.000 0.426 179 G N -0.587 108.207 108.800 -0.009 0.000 2.184 179 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.264 179 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.264 179 G C 0.377 175.270 174.900 -0.011 0.000 0.975 179 G CA 0.980 46.073 45.100 -0.011 0.000 0.642 179 G HN 0.545 nan 8.290 nan 0.000 0.536 180 K N 1.240 121.636 120.400 -0.008 0.000 2.138 180 K HA 0.633 4.952 4.320 -0.000 0.000 0.263 180 K C 0.429 177.011 176.600 -0.030 0.000 0.965 180 K CA -0.208 56.079 56.287 -0.000 0.000 0.868 180 K CB 0.801 33.317 32.500 0.026 0.000 1.083 180 K HN 0.015 nan 8.250 nan 0.000 0.443 181 T N 2.600 117.132 114.554 -0.036 0.000 2.784 181 T HA 0.430 4.780 4.350 -0.000 0.000 0.291 181 T C -0.448 174.176 174.700 -0.127 0.000 0.942 181 T CA -0.124 61.910 62.100 -0.110 0.000 1.161 181 T CB 0.391 69.205 68.868 -0.090 0.000 0.885 181 T HN 0.569 nan 8.240 nan 0.000 0.534 182 A N 3.839 126.525 122.820 -0.223 0.000 2.401 182 A HA 0.772 5.092 4.320 -0.000 0.000 0.310 182 A C -1.483 175.933 177.584 -0.279 0.000 1.075 182 A CA -0.835 51.109 52.037 -0.155 0.000 0.746 182 A CB 1.168 20.118 19.000 -0.083 0.000 1.277 182 A HN 0.786 nan 8.150 nan 0.000 0.425 183 Y N 0.403 120.739 120.300 0.061 0.000 2.391 183 Y HA 0.585 5.135 4.550 -0.000 0.000 0.341 183 Y C 0.396 176.330 175.900 0.056 0.000 0.965 183 Y CA -0.442 57.720 58.100 0.104 0.000 1.067 183 Y CB 2.007 40.596 38.460 0.216 0.000 1.199 183 Y HN 0.762 nan 8.280 nan 0.000 0.450 184 R N 3.453 124.076 120.500 0.204 0.000 2.255 184 R HA 0.452 4.792 4.340 -0.000 0.000 0.326 184 R C -1.950 174.484 176.300 0.223 0.000 0.986 184 R CA -0.515 55.648 56.100 0.105 0.000 0.847 184 R CB 0.523 30.847 30.300 0.040 0.000 1.111 184 R HN 0.646 nan 8.270 nan 0.000 0.452 185 F N 4.815 124.753 119.950 -0.019 0.000 2.646 185 F HA 0.332 4.859 4.527 -0.000 0.000 0.364 185 F C -1.147 174.729 175.800 0.127 0.000 1.137 185 F CA -1.078 56.974 58.000 0.086 0.000 1.085 185 F CB 0.890 40.005 39.000 0.192 0.000 1.331 185 F HN 0.488 nan 8.300 nan 0.000 0.472 186 D N 6.144 126.424 120.400 -0.201 0.000 2.256 186 D HA 0.371 5.010 4.640 -0.000 0.000 0.250 186 D C -0.004 176.091 176.300 -0.342 0.000 1.093 186 D CA 0.262 54.189 54.000 -0.122 0.000 0.882 186 D CB 2.059 42.888 40.800 0.049 0.000 1.185 186 D HN 0.405 nan 8.370 nan 0.000 0.437 187 I N 2.308 122.813 120.570 -0.109 0.000 2.339 187 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 187 I C 0.433 176.610 176.117 0.101 0.000 0.994 187 I CA -0.598 60.643 61.300 -0.097 0.000 1.191 187 I CB 1.150 39.191 38.000 0.069 0.000 1.343 187 I HN -0.048 nan 8.210 nan 0.000 0.458 188 R N 6.236 126.758 120.500 0.037 0.000 2.239 188 R HA 0.434 4.774 4.340 -0.000 0.000 0.332 188 R C 0.808 177.196 176.300 0.148 0.000 0.988 188 R CA -0.416 55.738 56.100 0.090 0.000 0.859 188 R CB 1.268 31.550 30.300 -0.030 0.000 1.148 188 R HN 0.685 nan 8.270 nan 0.000 0.482 189 I N 0.778 121.482 120.570 0.223 0.000 2.286 189 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 189 I C 1.086 177.334 176.117 0.219 0.000 1.115 189 I CA 1.407 62.879 61.300 0.285 0.000 1.392 189 I CB 0.001 38.070 38.000 0.116 0.000 1.065 189 I HN 0.517 nan 8.210 nan 0.000 0.418 190 Q N -0.261 119.608 119.800 0.115 0.000 2.418 190 Q HA 0.474 4.814 4.340 -0.000 0.000 0.282 190 Q C -0.266 175.747 176.000 0.021 0.000 1.044 190 Q CA 0.069 55.911 55.803 0.065 0.000 0.813 190 Q CB 2.317 31.082 28.738 0.044 0.000 1.428 190 Q HN 0.283 nan 8.270 nan 0.000 0.402 191 G N 2.104 110.905 108.800 0.002 0.000 2.481 191 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.230 191 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.230 191 G C -0.742 174.133 174.900 -0.040 0.000 1.210 191 G CA -0.022 45.064 45.100 -0.022 0.000 0.936 191 G HN 0.718 nan 8.290 nan 0.000 0.583 192 E N 1.753 121.918 120.200 -0.057 0.000 2.351 192 E HA 0.399 4.749 4.350 -0.000 0.000 0.266 192 E C 1.262 177.809 176.600 -0.089 0.000 1.031 192 E CA 1.001 57.359 56.400 -0.070 0.000 0.911 192 E CB -0.325 29.329 29.700 -0.077 0.000 0.986 192 E HN 2.345 nan 8.360 nan 0.000 0.446 193 G N 4.135 112.884 108.800 -0.084 0.000 2.160 193 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.244 193 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.244 193 G C 0.096 174.931 174.900 -0.109 0.000 1.022 193 G CA 0.469 45.510 45.100 -0.099 0.000 0.741 193 G HN 0.683 nan 8.290 nan 0.000 0.508 194 E N 1.032 121.176 120.200 -0.093 0.000 2.480 194 E HA 0.267 4.617 4.350 -0.000 0.000 0.258 194 E C 0.703 177.178 176.600 -0.207 0.000 0.984 194 E CA 0.391 56.731 56.400 -0.099 0.000 0.930 194 E CB 0.230 29.902 29.700 -0.047 0.000 0.936 194 E HN 0.256 nan 8.360 nan 0.000 0.466 195 T N 3.408 117.767 114.554 -0.326 0.000 2.916 195 T HA 0.072 4.422 4.350 -0.000 0.000 0.303 195 T C -0.047 174.090 174.700 -0.938 0.000 1.025 195 T CA -0.654 61.100 62.100 -0.578 0.000 1.142 195 T CB 0.920 69.401 68.868 -0.645 0.000 0.947 195 T HN 0.266 nan 8.240 nan 0.000 0.544 196 V N 4.378 123.884 119.914 -0.680 0.000 2.521 196 V HA 0.218 4.338 4.120 -0.000 0.000 0.286 196 V C -0.259 175.249 176.094 -0.976 0.000 1.034 196 V CA 0.144 62.041 62.300 -0.671 0.000 1.045 196 V CB -0.489 31.047 31.823 -0.480 0.000 0.974 196 V HN 0.619 nan 8.190 nan 0.000 0.480 197 F N 4.567 124.280 119.950 -0.394 0.000 2.508 197 F HA 0.708 5.235 4.527 -0.000 0.000 0.325 197 F C -0.142 175.428 175.800 -0.384 0.000 1.090 197 F CA -0.967 56.827 58.000 -0.344 0.000 0.945 197 F CB 1.410 40.319 39.000 -0.152 0.000 1.156 197 F HN 0.254 nan 8.300 nan 0.000 0.463 198 F N 0.561 120.707 119.950 0.327 0.000 2.497 198 F HA 0.505 5.032 4.527 -0.001 0.000 0.331 198 F C -0.216 175.645 175.800 0.102 0.000 1.060 198 F CA -0.983 57.160 58.000 0.239 0.000 0.989 198 F CB 1.211 40.423 39.000 0.354 0.000 1.245 198 F HN 0.272 nan 8.300 nan 0.000 0.486 199 D N 0.765 121.336 120.400 0.286 0.000 2.787 199 D HA 0.598 5.237 4.640 -0.000 0.000 0.246 199 D C -1.235 175.112 176.300 0.078 0.000 1.150 199 D CA -0.225 53.775 54.000 -0.000 0.000 0.864 199 D CB 1.255 42.074 40.800 0.031 0.000 1.481 199 D HN 0.313 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.951 119.950 0.002 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 200 F CB 0.000 38.937 39.000 -0.104 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574