REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ykn_1_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 1.434 122.005 120.570 0.002 0.000 2.342 2 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 2 I C 0.324 176.442 176.117 0.002 0.000 1.010 2 I CA -0.225 61.076 61.300 0.002 0.000 1.308 2 I CB 0.564 38.565 38.000 0.003 0.000 1.400 2 I HN 0.260 nan 8.210 nan 0.000 0.488 3 E N 5.926 126.128 120.200 0.002 0.000 2.166 3 E HA 0.393 4.743 4.350 -0.000 0.000 0.275 3 E C -0.533 176.068 176.600 0.002 0.000 0.941 3 E CA -0.910 55.491 56.400 0.002 0.000 0.784 3 E CB 2.626 32.327 29.700 0.002 0.000 1.115 3 E HN 0.227 nan 8.360 nan 0.000 0.399 4 L N 1.752 122.977 121.223 0.003 0.000 2.569 4 L HA 0.354 4.694 4.340 -0.000 0.000 0.247 4 L C 0.385 177.257 176.870 0.003 0.000 1.135 4 L CA -0.665 54.176 54.840 0.003 0.000 0.812 4 L CB 0.224 42.285 42.059 0.004 0.000 1.431 4 L HN 0.460 nan 8.230 nan 0.000 0.499 5 L N 1.674 122.899 121.223 0.003 0.000 2.485 5 L HA 0.163 4.503 4.340 -0.000 0.000 0.275 5 L C -1.808 175.064 176.870 0.003 0.000 1.207 5 L CA -1.472 53.369 54.840 0.003 0.000 0.855 5 L CB -0.232 41.829 42.059 0.003 0.000 1.114 5 L HN 0.488 nan 8.230 nan 0.000 0.485 6 P HA 0.110 nan 4.420 nan 0.000 0.275 6 P C -0.610 176.693 177.300 0.005 0.000 1.228 6 P CA -0.548 62.554 63.100 0.003 0.000 0.786 6 P CB 0.583 32.285 31.700 0.002 0.000 0.927 7 E N 1.029 121.233 120.200 0.007 0.000 2.392 7 E HA 0.060 4.410 4.350 -0.000 0.000 0.264 7 E C -0.475 176.132 176.600 0.012 0.000 1.024 7 E CA -0.226 56.181 56.400 0.011 0.000 0.903 7 E CB 0.356 30.065 29.700 0.014 0.000 0.963 7 E HN 0.347 nan 8.360 nan 0.000 0.432 8 T N 6.359 120.922 114.554 0.014 0.000 2.871 8 T HA 0.078 4.428 4.350 -0.000 0.000 0.296 8 T C -2.130 172.582 174.700 0.020 0.000 0.998 8 T CA -0.907 61.202 62.100 0.015 0.000 1.162 8 T CB 0.311 69.188 68.868 0.015 0.000 0.947 8 T HN 0.406 nan 8.240 nan 0.000 0.536 9 P HA 0.198 nan 4.420 nan 0.000 0.272 9 P C -0.026 177.292 177.300 0.030 0.000 1.223 9 P CA -0.448 62.663 63.100 0.018 0.000 0.784 9 P CB 0.530 32.236 31.700 0.010 0.000 0.923 10 S N 1.399 117.122 115.700 0.038 0.000 2.579 10 S HA 0.153 4.623 4.470 -0.000 0.000 0.275 10 S C -0.277 174.348 174.600 0.043 0.000 1.345 10 S CA -0.210 58.026 58.200 0.061 0.000 1.031 10 S CB -0.161 63.081 63.200 0.070 0.000 0.892 10 S HN 0.297 nan 8.310 nan 0.000 0.529 11 Q N 1.051 120.884 119.800 0.055 0.000 2.495 11 Q HA 0.287 4.627 4.340 -0.000 0.000 0.287 11 Q C -0.379 175.656 176.000 0.058 0.000 1.078 11 Q CA -0.673 55.153 55.803 0.038 0.000 0.793 11 Q CB 1.470 30.222 28.738 0.022 0.000 1.459 11 Q HN 0.734 nan 8.270 nan 0.000 0.422 12 T N -0.193 114.383 114.554 0.037 0.000 2.903 12 T HA 0.207 4.557 4.350 -0.000 0.000 0.314 12 T C 1.049 175.776 174.700 0.045 0.000 1.078 12 T CA 0.716 62.843 62.100 0.046 0.000 1.114 12 T CB 0.499 69.374 68.868 0.011 0.000 0.987 12 T HN 0.623 nan 8.240 nan 0.000 0.548 13 A N 3.267 126.133 122.820 0.075 0.000 2.167 13 A HA 0.486 4.806 4.320 -0.000 0.000 0.214 13 A C 1.425 178.984 177.584 -0.040 0.000 1.151 13 A CA 0.853 52.906 52.037 0.028 0.000 0.735 13 A CB -1.369 17.677 19.000 0.076 0.000 0.802 13 A HN 1.918 nan 8.150 nan 0.000 0.467 14 G N -0.947 107.826 108.800 -0.045 0.000 2.846 14 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.660 14 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.660 14 G C -1.141 173.636 174.900 -0.205 0.000 1.464 14 G CA -0.217 44.816 45.100 -0.113 0.000 0.891 14 G HN 0.192 nan 8.290 nan 0.000 0.552 15 P HA -0.063 nan 4.420 nan 0.000 0.220 15 P C 0.611 177.493 177.300 -0.696 0.000 1.148 15 P CA 1.674 64.418 63.100 -0.593 0.000 0.803 15 P CB -0.006 31.197 31.700 -0.828 0.000 0.782 16 Y N -1.532 118.695 120.300 -0.122 0.000 2.720 16 Y HA 0.211 4.761 4.550 -0.000 0.000 0.277 16 Y C 2.049 177.842 175.900 -0.178 0.000 1.144 16 Y CA -1.133 56.884 58.100 -0.137 0.000 1.221 16 Y CB -0.835 37.573 38.460 -0.086 0.000 1.163 16 Y HN -0.252 nan 8.280 nan 0.000 0.537 17 V N 0.164 119.960 119.914 -0.197 0.000 2.370 17 V HA -0.380 3.740 4.120 -0.000 0.000 0.252 17 V C 1.903 177.882 176.094 -0.192 0.000 1.068 17 V CA 2.490 64.652 62.300 -0.231 0.000 1.061 17 V CB -0.275 31.381 31.823 -0.278 0.000 0.656 17 V HN 0.647 nan 8.190 nan 0.000 0.455 18 H N 0.037 119.079 119.070 -0.047 0.000 2.460 18 H HA -0.163 4.393 4.556 0.000 0.000 0.297 18 H C 2.175 177.467 175.328 -0.060 0.000 1.103 18 H CA 1.775 57.804 56.048 -0.033 0.000 1.292 18 H CB -0.264 29.546 29.762 0.080 0.000 1.376 18 H HN 0.703 nan 8.280 nan 0.000 0.531 19 I N -2.067 118.535 120.570 0.053 0.000 2.830 19 I HA 0.067 4.236 4.170 -0.000 0.000 0.263 19 I C 2.133 178.224 176.117 -0.043 0.000 1.230 19 I CA 1.406 62.710 61.300 0.006 0.000 1.480 19 I CB 0.157 38.156 38.000 -0.002 0.000 1.095 19 I HN 0.102 nan 8.210 nan 0.000 0.455 20 G N 1.020 109.773 108.800 -0.079 0.000 2.784 20 G HA2 0.283 4.243 3.960 -0.000 0.000 0.208 20 G HA3 0.283 4.243 3.960 -0.000 0.000 0.208 20 G C 1.298 176.111 174.900 -0.144 0.000 1.120 20 G CA -0.015 45.020 45.100 -0.108 0.000 0.774 20 G HN 0.380 nan 8.290 nan 0.000 0.528 21 L N -0.200 120.898 121.223 -0.208 0.000 2.966 21 L HA 0.519 4.858 4.340 -0.000 0.000 0.262 21 L C 0.811 177.634 176.870 -0.078 0.000 1.165 21 L CA 0.163 54.844 54.840 -0.265 0.000 0.978 21 L CB 1.117 42.714 42.059 -0.771 0.000 1.337 21 L HN 0.162 nan 8.230 nan 0.000 0.563 22 A N -0.259 122.533 122.820 -0.047 0.000 3.422 22 A HA 0.392 4.712 4.320 -0.000 0.000 0.271 22 A C 0.447 177.894 177.584 -0.228 0.000 1.104 22 A CA -0.332 51.627 52.037 -0.131 0.000 0.899 22 A CB 0.067 19.122 19.000 0.091 0.000 1.309 22 A HN 0.054 nan 8.150 nan 0.000 0.580 23 L N 0.376 121.470 121.223 -0.215 0.000 1.997 23 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 23 L C 2.398 179.150 176.870 -0.197 0.000 1.074 23 L CA 2.660 57.401 54.840 -0.164 0.000 0.763 23 L CB -0.583 41.401 42.059 -0.126 0.000 0.890 23 L HN 0.811 nan 8.230 nan 0.000 0.434 24 E N -0.657 119.349 120.200 -0.323 0.000 2.012 24 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 24 E C 2.195 178.659 176.600 -0.227 0.000 1.007 24 E CA 1.369 57.590 56.400 -0.298 0.000 0.816 24 E CB -0.249 29.190 29.700 -0.435 0.000 0.762 24 E HN 0.449 nan 8.360 nan 0.000 0.451 25 A N 0.462 123.090 122.820 -0.320 0.000 2.139 25 A HA -0.141 4.179 4.320 -0.000 0.000 0.221 25 A C 2.124 179.685 177.584 -0.039 0.000 1.159 25 A CA 1.714 53.660 52.037 -0.151 0.000 0.662 25 A CB -0.582 18.317 19.000 -0.169 0.000 0.796 25 A HN 0.383 nan 8.150 nan 0.000 0.463 26 A N -1.725 121.085 122.820 -0.016 0.000 2.251 26 A HA 0.421 4.741 4.320 -0.000 0.000 0.209 26 A C 1.767 179.361 177.584 0.017 0.000 1.187 26 A CA 1.082 53.161 52.037 0.069 0.000 0.823 26 A CB -0.911 18.125 19.000 0.059 0.000 0.846 26 A HN 1.865 nan 8.150 nan 0.000 0.486 27 G N -0.173 108.616 108.800 -0.018 0.000 2.221 27 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.265 27 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.265 27 G C -0.198 174.679 174.900 -0.039 0.000 1.041 27 G CA 0.366 45.452 45.100 -0.024 0.000 0.807 27 G HN 0.498 nan 8.290 nan 0.000 0.502 28 N N 0.422 119.090 118.700 -0.053 0.000 2.459 28 N HA 0.623 5.363 4.740 -0.000 0.000 0.288 28 N C -2.200 173.274 175.510 -0.060 0.000 1.186 28 N CA -1.598 51.420 53.050 -0.054 0.000 0.917 28 N CB 1.529 39.984 38.487 -0.054 0.000 1.219 28 N HN 0.114 nan 8.380 nan 0.000 0.525 29 P HA 0.070 nan 4.420 nan 0.000 0.271 29 P C -0.117 177.150 177.300 -0.055 0.000 1.216 29 P CA -0.124 62.947 63.100 -0.048 0.000 0.776 29 P CB 0.288 31.966 31.700 -0.036 0.000 0.881 30 T N 1.031 115.549 114.554 -0.059 0.000 2.847 30 T HA 0.432 4.782 4.350 -0.000 0.000 0.279 30 T C 0.525 175.204 174.700 -0.034 0.000 0.984 30 T CA -0.656 61.408 62.100 -0.060 0.000 0.988 30 T CB 0.986 69.809 68.868 -0.075 0.000 1.040 30 T HN 0.293 nan 8.240 nan 0.000 0.528 31 R N 0.143 120.628 120.500 -0.025 0.000 2.549 31 R HA 0.339 4.679 4.340 -0.000 0.000 0.259 31 R C 1.139 177.442 176.300 0.005 0.000 1.095 31 R CA -0.746 55.349 56.100 -0.009 0.000 1.148 31 R CB 0.319 30.617 30.300 -0.003 0.000 1.181 31 R HN 0.667 nan 8.270 nan 0.000 0.571 32 D N 0.841 121.249 120.400 0.014 0.000 2.123 32 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 32 D C -0.082 176.242 176.300 0.041 0.000 0.992 32 D CA 1.684 55.698 54.000 0.024 0.000 0.833 32 D CB 0.257 41.071 40.800 0.024 0.000 0.954 32 D HN 0.360 nan 8.370 nan 0.000 0.455 33 Q N 0.634 120.464 119.800 0.052 0.000 2.327 33 Q HA 0.282 4.622 4.340 -0.000 0.000 0.270 33 Q C -0.670 175.390 176.000 0.100 0.000 1.022 33 Q CA -0.461 55.395 55.803 0.087 0.000 0.773 33 Q CB 2.147 30.945 28.738 0.099 0.000 1.251 33 Q HN -0.010 nan 8.270 nan 0.000 0.457 34 E N 2.371 122.649 120.200 0.130 0.000 2.256 34 E HA 0.431 4.781 4.350 -0.000 0.000 0.267 34 E C -0.681 176.075 176.600 0.260 0.000 0.892 34 E CA -0.876 55.610 56.400 0.143 0.000 0.775 34 E CB 2.340 32.084 29.700 0.074 0.000 1.207 34 E HN 0.513 nan 8.360 nan 0.000 0.420 35 I N 2.219 122.949 120.570 0.266 0.000 2.312 35 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 35 I C 0.221 176.633 176.117 0.492 0.000 1.031 35 I CA -0.063 61.428 61.300 0.318 0.000 1.293 35 I CB 0.699 38.788 38.000 0.148 0.000 1.403 35 I HN 0.277 nan 8.210 nan 0.000 0.484 36 W N 5.379 126.780 121.300 0.169 0.000 3.831 36 W HA 0.190 4.850 4.660 -0.000 0.000 0.369 36 W C 0.301 176.879 176.519 0.099 0.000 1.128 36 W CA -0.576 56.842 57.345 0.122 0.000 0.988 36 W CB 1.236 30.765 29.460 0.115 0.000 1.678 36 W HN 0.505 nan 8.180 nan 0.000 0.619 37 N N 1.658 119.955 118.700 -0.672 0.000 2.276 37 N HA 0.042 4.782 4.740 -0.000 0.000 0.212 37 N C -0.340 175.125 175.510 -0.074 0.000 1.127 37 N CA 0.027 52.778 53.050 -0.498 0.000 0.834 37 N CB 0.005 38.025 38.487 -0.779 0.000 1.014 37 N HN 0.230 nan 8.380 nan 0.000 0.491 38 R N 0.607 121.122 120.500 0.026 0.000 2.335 38 R HA 0.291 4.631 4.340 -0.000 0.000 0.302 38 R C 0.062 176.392 176.300 0.050 0.000 1.147 38 R CA -0.456 55.706 56.100 0.103 0.000 1.111 38 R CB 0.379 30.740 30.300 0.101 0.000 1.122 38 R HN -0.048 nan 8.270 nan 0.000 0.557 39 L N 2.250 123.480 121.223 0.012 0.000 2.109 39 L HA 0.213 4.552 4.340 -0.000 0.000 0.207 39 L C 0.810 177.588 176.870 -0.154 0.000 1.086 39 L CA 1.365 56.123 54.840 -0.136 0.000 0.760 39 L CB -0.084 41.845 42.059 -0.217 0.000 0.910 39 L HN 0.568 nan 8.230 nan 0.000 0.437 40 A N -0.569 122.288 122.820 0.062 0.000 2.303 40 A HA 0.459 4.779 4.320 -0.000 0.000 0.320 40 A C -0.030 177.667 177.584 0.189 0.000 1.192 40 A CA -0.651 51.501 52.037 0.191 0.000 0.821 40 A CB 0.472 19.624 19.000 0.253 0.000 1.188 40 A HN 0.047 nan 8.150 nan 0.000 0.492 41 K N 2.440 122.934 120.400 0.156 0.000 2.276 41 K HA 0.179 4.499 4.320 -0.000 0.000 0.259 41 K C -1.655 175.048 176.600 0.171 0.000 1.001 41 K CA -1.363 54.996 56.287 0.120 0.000 0.927 41 K CB 0.588 33.137 32.500 0.081 0.000 0.969 41 K HN 0.356 nan 8.250 nan 0.000 0.490 42 P HA -0.204 nan 4.420 nan 0.000 0.218 42 P C 0.286 177.513 177.300 -0.122 0.000 1.146 42 P CA 1.330 64.386 63.100 -0.074 0.000 0.813 42 P CB 0.109 31.761 31.700 -0.079 0.000 0.778 43 D N -1.496 118.910 120.400 0.009 0.000 2.340 43 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 43 D C 0.438 176.804 176.300 0.110 0.000 1.081 43 D CA -0.222 53.794 54.000 0.028 0.000 0.842 43 D CB -0.156 40.654 40.800 0.018 0.000 0.934 43 D HN -0.007 nan 8.370 nan 0.000 0.511 44 A N 2.207 125.153 122.820 0.211 0.000 2.445 44 A HA 0.386 4.706 4.320 -0.000 0.000 0.242 44 A C -2.157 175.536 177.584 0.181 0.000 1.075 44 A CA -0.980 51.169 52.037 0.186 0.000 0.777 44 A CB -0.083 19.049 19.000 0.220 0.000 1.013 44 A HN 0.101 nan 8.150 nan 0.000 0.493 45 P HA 0.450 nan 4.420 nan 0.000 0.268 45 P C 0.402 177.635 177.300 -0.112 0.000 1.205 45 P CA 1.222 64.310 63.100 -0.021 0.000 0.771 45 P CB 0.685 32.347 31.700 -0.064 0.000 0.858 46 G N 1.264 110.013 108.800 -0.085 0.000 2.408 46 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.682 46 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.682 46 G C -1.348 173.498 174.900 -0.089 0.000 1.303 46 G CA -0.850 44.158 45.100 -0.153 0.000 0.966 46 G HN 0.646 nan 8.290 nan 0.000 0.560 47 E N 0.519 120.649 120.200 -0.115 0.000 2.129 47 E HA 0.247 4.597 4.350 -0.000 0.000 0.283 47 E C 0.128 176.695 176.600 -0.055 0.000 1.080 47 E CA -0.473 55.903 56.400 -0.040 0.000 0.867 47 E CB 0.040 29.698 29.700 -0.071 0.000 1.056 47 E HN 0.466 nan 8.360 nan 0.000 0.404 48 H N 4.860 123.930 119.070 -0.000 0.000 2.764 48 H HA 0.246 4.802 4.556 -0.000 0.000 0.341 48 H C 0.350 175.713 175.328 0.059 0.000 1.072 48 H CA 0.205 56.276 56.048 0.039 0.000 1.444 48 H CB 0.666 30.460 29.762 0.053 0.000 1.458 48 H HN 0.475 nan 8.280 nan 0.000 0.572 49 I N 0.354 121.017 120.570 0.155 0.000 2.994 49 I HA 0.324 4.494 4.170 -0.000 0.000 0.306 49 I C -1.342 174.869 176.117 0.156 0.000 1.195 49 I CA -1.375 60.027 61.300 0.170 0.000 1.001 49 I CB 2.214 40.359 38.000 0.242 0.000 1.244 49 I HN 0.220 nan 8.210 nan 0.000 0.437 50 L N 4.607 125.902 121.223 0.119 0.000 2.309 50 L HA 0.668 5.008 4.340 -0.000 0.000 0.282 50 L C -1.367 175.546 176.870 0.071 0.000 1.036 50 L CA -0.214 54.635 54.840 0.015 0.000 0.806 50 L CB 1.397 43.444 42.059 -0.020 0.000 1.220 50 L HN 0.607 nan 8.230 nan 0.000 0.429 51 L N 6.482 127.726 121.223 0.034 0.000 2.329 51 L HA 0.635 4.975 4.340 -0.000 0.000 0.279 51 L C -0.872 175.906 176.870 -0.153 0.000 1.014 51 L CA -0.874 54.025 54.840 0.098 0.000 0.814 51 L CB 1.763 43.995 42.059 0.287 0.000 1.257 51 L HN 0.571 nan 8.230 nan 0.000 0.424 52 L N 0.717 121.734 121.223 -0.343 0.000 2.469 52 L HA 1.062 5.402 4.340 -0.000 0.000 0.256 52 L C -0.629 175.638 176.870 -1.005 0.000 1.006 52 L CA -0.424 53.932 54.840 -0.808 0.000 0.832 52 L CB 1.285 43.076 42.059 -0.447 0.000 1.421 52 L HN 0.641 nan 8.230 nan 0.000 0.410 53 G N 0.560 108.514 108.800 -1.411 0.000 2.466 53 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 53 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 53 G C -1.958 172.574 174.900 -0.612 0.000 1.460 53 G CA -0.533 44.079 45.100 -0.813 0.000 0.791 53 G HN 0.762 nan 8.290 nan 0.000 0.505 54 Q N -1.488 118.187 119.800 -0.207 0.000 2.486 54 Q HA 0.794 5.134 4.340 -0.000 0.000 0.274 54 Q C -1.074 174.879 176.000 -0.077 0.000 1.076 54 Q CA -1.053 54.635 55.803 -0.191 0.000 0.872 54 Q CB 2.982 31.512 28.738 -0.347 0.000 1.383 54 Q HN 0.376 nan 8.270 nan 0.000 0.478 55 V N 1.002 120.786 119.914 -0.217 0.000 2.686 55 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 55 V C -1.646 174.282 176.094 -0.277 0.000 1.065 55 V CA -0.719 61.543 62.300 -0.063 0.000 0.894 55 V CB 1.331 33.196 31.823 0.069 0.000 1.004 55 V HN 0.600 nan 8.190 nan 0.000 0.424 56 Y N 2.163 122.488 120.300 0.042 0.000 2.468 56 Y HA 0.607 5.157 4.550 -0.000 0.000 0.342 56 Y C 0.254 176.170 175.900 0.026 0.000 1.021 56 Y CA -0.987 57.127 58.100 0.024 0.000 1.079 56 Y CB 1.642 40.096 38.460 -0.009 0.000 1.226 56 Y HN 0.831 nan 8.280 nan 0.000 0.460 57 D N -0.416 120.092 120.400 0.179 0.000 2.539 57 D HA 0.254 4.893 4.640 -0.000 0.000 0.276 57 D C 1.334 177.676 176.300 0.070 0.000 1.206 57 D CA -0.587 53.476 54.000 0.106 0.000 1.081 57 D CB 0.320 41.172 40.800 0.087 0.000 1.142 57 D HN 0.644 nan 8.370 nan 0.000 0.595 58 G N -1.274 107.548 108.800 0.037 0.000 2.625 58 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.214 58 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.214 58 G C 0.689 175.556 174.900 -0.054 0.000 1.132 58 G CA 0.099 45.200 45.100 0.001 0.000 0.782 58 G HN 0.418 nan 8.290 nan 0.000 0.538 59 N N -0.043 118.591 118.700 -0.110 0.000 2.204 59 N HA 0.173 4.912 4.740 -0.000 0.000 0.219 59 N C 1.578 176.794 175.510 -0.491 0.000 1.151 59 N CA 0.645 53.538 53.050 -0.261 0.000 0.867 59 N CB 0.809 39.147 38.487 -0.250 0.000 1.043 59 N HN 0.311 nan 8.380 nan 0.000 0.516 60 G N 0.391 109.034 108.800 -0.262 0.000 2.179 60 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 60 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 60 G C -0.127 174.793 174.900 0.034 0.000 0.977 60 G CA 0.126 45.121 45.100 -0.175 0.000 0.641 60 G HN 0.566 nan 8.290 nan 0.000 0.533 61 H N -0.268 118.903 119.070 0.168 0.000 2.562 61 H HA 0.560 5.116 4.556 -0.000 0.000 0.352 61 H C 0.954 176.348 175.328 0.109 0.000 1.125 61 H CA -0.855 55.275 56.048 0.137 0.000 1.379 61 H CB 0.968 30.768 29.762 0.064 0.000 1.464 61 H HN 0.186 nan 8.280 nan 0.000 0.563 62 L N 2.786 124.080 121.223 0.118 0.000 2.453 62 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 62 L C -0.257 176.549 176.870 -0.107 0.000 1.182 62 L CA -0.400 54.348 54.840 -0.153 0.000 0.858 62 L CB 0.557 42.500 42.059 -0.194 0.000 1.120 62 L HN 0.387 nan 8.230 nan 0.000 0.474 63 V N 5.295 125.138 119.914 -0.119 0.000 2.389 63 V HA 0.180 4.300 4.120 -0.000 0.000 0.264 63 V C 1.017 177.069 176.094 -0.070 0.000 1.049 63 V CA -0.184 62.087 62.300 -0.048 0.000 0.932 63 V CB 0.835 32.661 31.823 0.005 0.000 1.011 63 V HN 0.723 nan 8.190 nan 0.000 0.475 64 R N 2.418 122.842 120.500 -0.127 0.000 2.393 64 R HA 0.138 4.478 4.340 -0.000 0.000 0.244 64 R C -0.140 176.221 176.300 0.101 0.000 0.920 64 R CA 0.186 56.187 56.100 -0.165 0.000 1.076 64 R CB 0.299 30.177 30.300 -0.703 0.000 1.119 64 R HN 0.891 nan 8.270 nan 0.000 0.524 65 D N -0.723 119.790 120.400 0.189 0.000 2.650 65 D HA -0.011 4.629 4.640 -0.000 0.000 0.265 65 D C -0.003 176.443 176.300 0.243 0.000 1.339 65 D CA -0.397 53.770 54.000 0.278 0.000 0.816 65 D CB 0.174 41.076 40.800 0.170 0.000 1.091 65 D HN -0.082 nan 8.370 nan 0.000 0.483 66 S N -0.298 115.570 115.700 0.279 0.000 2.601 66 S HA 0.606 5.076 4.470 -0.000 0.000 0.271 66 S C -0.349 174.526 174.600 0.458 0.000 1.305 66 S CA -0.861 57.506 58.200 0.278 0.000 1.022 66 S CB 1.118 64.420 63.200 0.170 0.000 0.940 66 S HN 0.223 nan 8.310 nan 0.000 0.525 67 F N 1.387 121.480 119.950 0.238 0.000 2.532 67 F HA 0.789 5.316 4.527 -0.000 0.000 0.321 67 F C -1.855 174.042 175.800 0.162 0.000 1.089 67 F CA -1.457 56.687 58.000 0.240 0.000 0.926 67 F CB 1.200 40.331 39.000 0.218 0.000 1.168 67 F HN 0.538 nan 8.300 nan 0.000 0.459 68 L N 4.381 125.098 121.223 -0.843 0.000 2.409 68 L HA 0.551 4.890 4.340 -0.000 0.000 0.262 68 L C -1.137 175.225 176.870 -0.847 0.000 0.992 68 L CA -0.598 53.835 54.840 -0.678 0.000 0.817 68 L CB 2.414 44.084 42.059 -0.648 0.000 1.350 68 L HN 0.585 nan 8.230 nan 0.000 0.411 69 E N 1.449 121.351 120.200 -0.496 0.000 2.272 69 E HA 0.737 5.087 4.350 -0.000 0.000 0.269 69 E C -1.349 175.100 176.600 -0.251 0.000 0.877 69 E CA -0.954 55.189 56.400 -0.429 0.000 0.755 69 E CB 3.187 32.812 29.700 -0.125 0.000 1.192 69 E HN 0.382 nan 8.360 nan 0.000 0.422 70 V N -0.584 119.135 119.914 -0.326 0.000 2.735 70 V HA 0.663 4.783 4.120 -0.000 0.000 0.310 70 V C -1.019 175.166 176.094 0.152 0.000 1.061 70 V CA -0.831 61.412 62.300 -0.095 0.000 0.913 70 V CB 2.106 33.833 31.823 -0.161 0.000 1.005 70 V HN 0.838 nan 8.190 nan 0.000 0.428 71 W N 5.925 127.258 121.300 0.056 0.000 2.900 71 W HA 0.714 5.374 4.660 0.000 0.000 0.336 71 W C -1.493 175.169 176.519 0.238 0.000 1.064 71 W CA -0.530 56.939 57.345 0.207 0.000 1.237 71 W CB 2.200 31.829 29.460 0.280 0.000 1.391 71 W HN 1.008 nan 8.180 nan 0.000 0.468 72 Q N 3.803 123.543 119.800 -0.099 0.000 2.418 72 Q HA 0.729 5.069 4.340 -0.000 0.000 0.282 72 Q C -1.320 174.260 176.000 -0.701 0.000 1.044 72 Q CA -0.967 54.658 55.803 -0.296 0.000 0.813 72 Q CB 1.988 30.629 28.738 -0.161 0.000 1.428 72 Q HN 0.422 nan 8.270 nan 0.000 0.402 73 A N 1.447 123.584 122.820 -1.138 0.000 2.366 73 A HA 0.388 4.708 4.320 -0.000 0.000 0.249 73 A C -0.218 176.980 177.584 -0.643 0.000 1.084 73 A CA 0.172 51.485 52.037 -1.207 0.000 0.794 73 A CB -0.055 18.302 19.000 -1.072 0.000 1.034 73 A HN 0.874 nan 8.150 nan 0.000 0.491 74 D N 0.172 120.173 120.400 -0.666 0.000 2.376 74 D HA 0.379 5.019 4.640 -0.000 0.000 0.268 74 D C 1.057 176.943 176.300 -0.690 0.000 1.252 74 D CA 0.196 53.545 54.000 -1.085 0.000 1.041 74 D CB -0.026 40.154 40.800 -1.033 0.000 1.109 74 D HN 0.455 nan 8.370 nan 0.000 0.552 75 A N -0.973 121.468 122.820 -0.631 0.000 2.216 75 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 75 A C 1.177 178.581 177.584 -0.300 0.000 1.160 75 A CA 0.624 52.417 52.037 -0.406 0.000 0.725 75 A CB -0.683 18.111 19.000 -0.343 0.000 0.784 75 A HN 0.477 nan 8.150 nan 0.000 0.472 76 N N -0.673 117.851 118.700 -0.293 0.000 2.214 76 N HA 0.198 4.938 4.740 -0.000 0.000 0.214 76 N C 0.808 176.197 175.510 -0.201 0.000 1.132 76 N CA 0.793 53.720 53.050 -0.204 0.000 0.856 76 N CB 0.704 39.094 38.487 -0.161 0.000 1.020 76 N HN 0.531 nan 8.380 nan 0.000 0.509 77 G N 1.304 109.943 108.800 -0.268 0.000 2.182 77 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 77 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 77 G C -0.436 174.309 174.900 -0.257 0.000 1.042 77 G CA -0.183 44.760 45.100 -0.260 0.000 0.775 77 G HN 0.362 nan 8.290 nan 0.000 0.501 78 E N -0.749 119.265 120.200 -0.310 0.000 2.234 78 E HA 0.429 4.779 4.350 -0.000 0.000 0.266 78 E C -0.909 175.516 176.600 -0.292 0.000 0.877 78 E CA -0.940 55.337 56.400 -0.206 0.000 0.758 78 E CB 1.499 31.130 29.700 -0.116 0.000 1.170 78 E HN 0.269 nan 8.360 nan 0.000 0.415 79 Y N 2.005 122.225 120.300 -0.133 0.000 2.393 79 Y HA 0.013 4.563 4.550 0.000 0.000 0.338 79 Y C 0.551 176.415 175.900 -0.061 0.000 1.029 79 Y CA -0.133 57.827 58.100 -0.233 0.000 1.239 79 Y CB 0.750 39.084 38.460 -0.210 0.000 1.170 79 Y HN 0.197 nan 8.280 nan 0.000 0.515 80 Q N 4.445 124.294 119.800 0.081 0.000 2.421 80 Q HA 0.043 4.383 4.340 -0.000 0.000 0.242 80 Q C 0.382 176.572 176.000 0.317 0.000 1.024 80 Q CA -0.222 55.693 55.803 0.186 0.000 0.891 80 Q CB 0.971 29.831 28.738 0.204 0.000 1.222 80 Q HN 0.826 nan 8.270 nan 0.000 0.483 81 D N 0.928 121.552 120.400 0.374 0.000 2.249 81 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 81 D C 0.219 176.705 176.300 0.309 0.000 0.962 81 D CA 0.102 54.380 54.000 0.462 0.000 0.860 81 D CB 0.268 41.312 40.800 0.407 0.000 0.955 81 D HN 0.321 nan 8.370 nan 0.000 0.505 82 A N 0.832 123.784 122.820 0.221 0.000 2.545 82 A HA 0.162 4.482 4.320 -0.000 0.000 0.297 82 A C -0.762 176.928 177.584 0.177 0.000 1.340 82 A CA -0.422 51.714 52.037 0.165 0.000 1.016 82 A CB -1.133 17.933 19.000 0.110 0.000 1.122 82 A HN 0.314 nan 8.150 nan 0.000 0.537 83 Y N 3.543 123.903 120.300 0.100 0.000 2.377 83 Y HA 0.382 4.932 4.550 0.000 0.000 0.330 83 Y C 0.143 176.090 175.900 0.077 0.000 1.108 83 Y CA 0.393 58.556 58.100 0.104 0.000 1.308 83 Y CB 0.531 39.048 38.460 0.095 0.000 1.216 83 Y HN 0.701 nan 8.280 nan 0.000 0.518 84 N N 5.782 124.214 118.700 -0.446 0.000 2.493 84 N HA 0.117 4.857 4.740 -0.000 0.000 0.279 84 N C -0.441 174.876 175.510 -0.322 0.000 1.082 84 N CA -0.461 52.459 53.050 -0.216 0.000 0.963 84 N CB 1.153 39.597 38.487 -0.072 0.000 1.627 84 N HN 0.856 nan 8.380 nan 0.000 0.499 85 L N 1.905 123.029 121.223 -0.165 0.000 2.456 85 L HA 0.016 4.356 4.340 -0.000 0.000 0.224 85 L C 1.600 178.432 176.870 -0.064 0.000 1.148 85 L CA 0.854 55.630 54.840 -0.107 0.000 0.825 85 L CB 0.060 42.131 42.059 0.020 0.000 0.937 85 L HN 0.607 nan 8.230 nan 0.000 0.450 86 E N -0.231 119.937 120.200 -0.053 0.000 2.112 86 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 86 E C 0.454 177.037 176.600 -0.028 0.000 0.979 86 E CA -0.062 56.323 56.400 -0.025 0.000 0.814 86 E CB 0.217 29.911 29.700 -0.010 0.000 0.762 86 E HN 0.462 nan 8.360 nan 0.000 0.460 87 N N 0.451 119.119 118.700 -0.054 0.000 2.329 87 N HA -0.088 4.652 4.740 -0.000 0.000 0.237 87 N C 0.478 175.986 175.510 -0.003 0.000 1.258 87 N CA 0.478 53.510 53.050 -0.030 0.000 0.866 87 N CB 0.783 39.237 38.487 -0.054 0.000 1.102 87 N HN 0.085 nan 8.380 nan 0.000 0.440 88 A N 1.148 123.997 122.820 0.047 0.000 2.016 88 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 88 A C 0.392 178.059 177.584 0.138 0.000 1.162 88 A CA 0.842 52.928 52.037 0.081 0.000 0.662 88 A CB -0.112 18.944 19.000 0.093 0.000 0.812 88 A HN 0.572 nan 8.150 nan 0.000 0.450 89 F N 0.373 120.307 119.950 -0.028 0.000 2.539 89 F HA 0.502 5.029 4.527 -0.000 0.000 0.318 89 F C -1.177 174.599 175.800 -0.040 0.000 1.135 89 F CA -1.379 56.599 58.000 -0.037 0.000 0.915 89 F CB 1.323 40.285 39.000 -0.063 0.000 1.176 89 F HN -0.060 nan 8.300 nan 0.000 0.440 90 N N 3.246 121.412 118.700 -0.890 0.000 2.361 90 N HA 0.205 4.945 4.740 -0.000 0.000 0.302 90 N C 0.134 175.129 175.510 -0.859 0.000 1.074 90 N CA -0.311 52.421 53.050 -0.530 0.000 0.850 90 N CB 2.176 40.484 38.487 -0.299 0.000 1.228 90 N HN 0.602 nan 8.380 nan 0.000 0.491 91 S N 0.637 116.191 115.700 -0.245 0.000 2.489 91 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 91 S C 0.241 174.988 174.600 0.246 0.000 0.995 91 S CA 0.433 58.564 58.200 -0.115 0.000 0.934 91 S CB -0.087 62.914 63.200 -0.331 0.000 0.771 91 S HN 0.495 nan 8.310 nan 0.000 0.522 92 F N 0.944 121.125 119.950 0.385 0.000 2.450 92 F HA 0.669 5.195 4.527 -0.000 0.000 0.332 92 F C 0.337 176.276 175.800 0.232 0.000 1.093 92 F CA -0.315 57.955 58.000 0.450 0.000 1.003 92 F CB 1.285 40.559 39.000 0.456 0.000 1.151 92 F HN 0.011 nan 8.300 nan 0.000 0.474 93 G N 4.606 112.971 108.800 -0.724 0.000 2.623 93 G HA2 0.609 4.569 3.960 -0.000 0.000 0.290 93 G HA3 0.609 4.569 3.960 -0.000 0.000 0.290 93 G C -1.974 172.500 174.900 -0.711 0.000 1.437 93 G CA -1.065 43.735 45.100 -0.501 0.000 0.798 93 G HN 0.697 nan 8.290 nan 0.000 0.488 94 R N -0.831 119.390 120.500 -0.465 0.000 2.771 94 R HA 0.816 5.156 4.340 -0.000 0.000 0.274 94 R C -0.907 174.957 176.300 -0.727 0.000 0.987 94 R CA -0.670 55.155 56.100 -0.457 0.000 0.908 94 R CB 2.581 32.888 30.300 0.011 0.000 1.213 94 R HN 0.704 nan 8.270 nan 0.000 0.468 95 T N -0.427 113.703 114.554 -0.706 0.000 2.645 95 T HA 0.855 5.205 4.350 -0.000 0.000 0.300 95 T C -1.882 172.698 174.700 -0.199 0.000 1.210 95 T CA -0.173 61.449 62.100 -0.796 0.000 1.034 95 T CB 1.852 70.443 68.868 -0.461 0.000 1.537 95 T HN 0.738 nan 8.240 nan 0.000 0.492 96 A N 0.737 123.605 122.820 0.081 0.000 2.586 96 A HA 0.702 5.022 4.320 -0.000 0.000 0.291 96 A C -0.527 177.228 177.584 0.285 0.000 1.062 96 A CA -0.193 51.990 52.037 0.243 0.000 0.666 96 A CB 0.825 19.999 19.000 0.290 0.000 1.281 96 A HN 1.338 nan 8.150 nan 0.000 0.421 97 T N -0.540 114.187 114.554 0.289 0.000 2.824 97 T HA 0.792 5.142 4.350 -0.000 0.000 0.280 97 T C 0.197 175.039 174.700 0.237 0.000 0.995 97 T CA 0.258 62.508 62.100 0.251 0.000 1.009 97 T CB 1.256 70.252 68.868 0.213 0.000 0.955 97 T HN 1.856 nan 8.240 nan 0.000 0.452 98 T N -0.262 114.406 114.554 0.190 0.000 2.773 98 T HA 0.538 4.888 4.350 -0.000 0.000 0.278 98 T C 0.612 175.421 174.700 0.181 0.000 1.011 98 T CA -1.012 61.251 62.100 0.271 0.000 1.014 98 T CB 0.597 69.609 68.868 0.240 0.000 1.293 98 T HN 0.363 nan 8.240 nan 0.000 0.554 99 F N 0.986 121.016 119.950 0.132 0.000 2.171 99 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 99 F C 2.348 178.193 175.800 0.074 0.000 1.090 99 F CA 1.375 59.431 58.000 0.094 0.000 1.293 99 F CB -0.103 38.950 39.000 0.089 0.000 1.013 99 F HN 0.557 nan 8.300 nan 0.000 0.486 100 D N -0.025 120.510 120.400 0.225 0.000 2.120 100 D HA 0.004 4.644 4.640 -0.000 0.000 0.202 100 D C 1.030 177.384 176.300 0.090 0.000 0.972 100 D CA 1.106 55.190 54.000 0.139 0.000 0.837 100 D CB -0.241 40.636 40.800 0.127 0.000 0.989 100 D HN 0.132 nan 8.370 nan 0.000 0.469 101 A N 0.769 123.647 122.820 0.097 0.000 2.801 101 A HA 0.513 4.833 4.320 -0.000 0.000 0.344 101 A C 1.299 178.917 177.584 0.056 0.000 1.322 101 A CA -0.258 51.827 52.037 0.079 0.000 0.913 101 A CB 0.491 19.563 19.000 0.120 0.000 1.140 101 A HN 0.126 nan 8.150 nan 0.000 0.487 102 G N 0.546 109.345 108.800 -0.003 0.000 2.535 102 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.218 102 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.218 102 G C 0.528 175.398 174.900 -0.049 0.000 1.122 102 G CA 0.808 45.875 45.100 -0.055 0.000 0.769 102 G HN 0.669 nan 8.290 nan 0.000 0.549 103 E N 0.049 120.231 120.200 -0.030 0.000 2.212 103 E HA 0.447 4.797 4.350 -0.000 0.000 0.268 103 E C -0.145 176.449 176.600 -0.009 0.000 0.902 103 E CA -1.354 54.986 56.400 -0.100 0.000 0.779 103 E CB 1.098 30.722 29.700 -0.126 0.000 1.172 103 E HN 0.306 nan 8.360 nan 0.000 0.409 104 W N 2.257 123.557 121.300 0.000 0.000 2.578 104 W HA 0.689 5.349 4.660 0.000 0.000 0.364 104 W C -0.990 175.517 176.519 -0.019 0.000 1.144 104 W CA -0.880 56.465 57.345 -0.001 0.000 1.242 104 W CB 0.574 30.024 29.460 -0.017 0.000 1.382 104 W HN 0.543 nan 8.180 nan 0.000 0.625 105 T N -0.541 114.192 114.554 0.298 0.000 2.894 105 T HA 0.650 5.000 4.350 -0.000 0.000 0.309 105 T C -1.752 173.054 174.700 0.175 0.000 1.208 105 T CA -0.761 61.402 62.100 0.104 0.000 1.016 105 T CB 2.229 71.079 68.868 -0.030 0.000 1.192 105 T HN 0.405 nan 8.240 nan 0.000 0.491 106 L N 1.545 122.813 121.223 0.075 0.000 2.422 106 L HA 0.559 4.898 4.340 -0.000 0.000 0.264 106 L C -1.209 175.553 176.870 -0.182 0.000 0.984 106 L CA -0.508 54.332 54.840 0.000 0.000 0.819 106 L CB 2.098 44.241 42.059 0.139 0.000 1.330 106 L HN 0.841 nan 8.230 nan 0.000 0.410 107 H N 2.523 121.633 119.070 0.067 0.000 2.646 107 H HA 0.605 5.161 4.556 -0.000 0.000 0.328 107 H C -0.592 174.790 175.328 0.089 0.000 0.998 107 H CA -0.189 55.916 56.048 0.095 0.000 1.225 107 H CB 2.052 31.869 29.762 0.093 0.000 1.457 107 H HN 0.630 nan 8.280 nan 0.000 0.505 108 T N 1.590 116.246 114.554 0.169 0.000 2.606 108 T HA 0.470 4.820 4.350 -0.000 0.000 0.289 108 T C -1.103 173.620 174.700 0.039 0.000 1.113 108 T CA -0.258 61.927 62.100 0.142 0.000 1.106 108 T CB 0.959 69.904 68.868 0.128 0.000 1.611 108 T HN 0.356 nan 8.240 nan 0.000 0.471 109 V N 0.349 120.256 119.914 -0.011 0.000 2.914 109 V HA 0.759 4.879 4.120 -0.000 0.000 0.314 109 V C -0.386 175.603 176.094 -0.176 0.000 1.084 109 V CA -1.136 61.044 62.300 -0.200 0.000 0.963 109 V CB 1.522 33.114 31.823 -0.385 0.000 1.025 109 V HN 0.982 nan 8.190 nan 0.000 0.432 110 K N 4.314 124.557 120.400 -0.262 0.000 2.412 110 K HA 0.340 4.660 4.320 -0.000 0.000 0.284 110 K C -2.248 174.147 176.600 -0.342 0.000 1.046 110 K CA -1.255 54.792 56.287 -0.401 0.000 0.999 110 K CB 0.623 32.811 32.500 -0.519 0.000 0.941 110 K HN 0.698 nan 8.250 nan 0.000 0.474 111 P HA 0.069 nan 4.420 nan 0.000 0.272 111 P C -0.179 176.949 177.300 -0.287 0.000 1.223 111 P CA -0.336 62.577 63.100 -0.312 0.000 0.784 111 P CB 1.045 32.569 31.700 -0.294 0.000 0.923 112 G N 0.692 109.307 108.800 -0.308 0.000 2.535 112 G HA2 0.387 4.347 3.960 -0.000 0.000 0.303 112 G HA3 0.387 4.347 3.960 -0.000 0.000 0.303 112 G C -0.601 174.192 174.900 -0.178 0.000 1.237 112 G CA -0.632 44.333 45.100 -0.225 0.000 0.986 112 G HN 0.362 nan 8.290 nan 0.000 0.494 113 V N 0.229 120.080 119.914 -0.104 0.000 2.555 113 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 113 V C 0.580 176.655 176.094 -0.033 0.000 1.044 113 V CA -0.227 62.051 62.300 -0.036 0.000 1.026 113 V CB 0.878 32.696 31.823 -0.008 0.000 0.981 113 V HN 0.647 nan 8.190 nan 0.000 0.480 114 V N 3.015 122.948 119.914 0.031 0.000 2.919 114 V HA 0.710 4.830 4.120 -0.000 0.000 0.316 114 V C -0.306 175.837 176.094 0.082 0.000 1.077 114 V CA -1.197 61.141 62.300 0.063 0.000 0.977 114 V CB 2.138 34.040 31.823 0.131 0.000 1.039 114 V HN 0.704 nan 8.190 nan 0.000 0.441 115 N N 2.803 121.539 118.700 0.061 0.000 2.508 115 N HA 0.363 5.103 4.740 -0.000 0.000 0.285 115 N C -0.201 175.332 175.510 0.038 0.000 1.144 115 N CA -0.388 52.687 53.050 0.042 0.000 0.978 115 N CB 1.222 39.724 38.487 0.026 0.000 1.180 115 N HN 1.022 nan 8.380 nan 0.000 0.484 116 N N -0.236 118.473 118.700 0.015 0.000 2.374 116 N HA 0.177 4.917 4.740 -0.000 0.000 0.284 116 N C 0.556 176.062 175.510 -0.006 0.000 1.280 116 N CA -0.398 52.646 53.050 -0.009 0.000 0.963 116 N CB -0.057 38.411 38.487 -0.031 0.000 1.141 116 N HN 0.426 nan 8.380 nan 0.000 0.565 117 A N -1.580 121.230 122.820 -0.016 0.000 2.167 117 A HA 0.266 4.586 4.320 -0.000 0.000 0.214 117 A C 1.662 179.242 177.584 -0.006 0.000 1.151 117 A CA 1.130 53.161 52.037 -0.010 0.000 0.735 117 A CB -0.979 18.012 19.000 -0.015 0.000 0.802 117 A HN 0.834 nan 8.150 nan 0.000 0.467 118 A N -1.630 121.186 122.820 -0.007 0.000 2.379 118 A HA 0.455 4.775 4.320 -0.000 0.000 0.236 118 A C 1.624 179.207 177.584 -0.001 0.000 1.272 118 A CA 0.908 52.942 52.037 -0.004 0.000 0.886 118 A CB -0.875 18.121 19.000 -0.007 0.000 0.962 118 A HN 1.695 nan 8.150 nan 0.000 0.504 119 G N -1.187 107.614 108.800 0.001 0.000 2.168 119 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.263 119 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.263 119 G C 0.250 175.153 174.900 0.005 0.000 0.977 119 G CA 0.332 45.435 45.100 0.005 0.000 0.659 119 G HN 0.760 nan 8.290 nan 0.000 0.533 120 V N 1.661 121.577 119.914 0.003 0.000 2.546 120 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 120 V C -1.517 174.584 176.094 0.011 0.000 1.050 120 V CA -1.406 60.896 62.300 0.003 0.000 0.981 120 V CB 1.583 33.405 31.823 -0.002 0.000 0.990 120 V HN 0.082 nan 8.190 nan 0.000 0.474 121 P HA 0.219 nan 4.420 nan 0.000 0.271 121 P C -0.441 176.885 177.300 0.042 0.000 1.216 121 P CA 0.156 63.274 63.100 0.029 0.000 0.771 121 P CB 0.426 32.141 31.700 0.024 0.000 0.864 122 M N 2.170 121.813 119.600 0.072 0.000 2.367 122 M HA 0.507 4.987 4.480 -0.000 0.000 0.339 122 M C 0.571 176.977 176.300 0.178 0.000 1.177 122 M CA -0.827 54.531 55.300 0.097 0.000 1.068 122 M CB 1.538 34.178 32.600 0.067 0.000 1.602 122 M HN 0.301 nan 8.290 nan 0.000 0.457 123 A N 3.027 125.990 122.820 0.239 0.000 2.448 123 A HA 0.346 4.666 4.320 -0.000 0.000 0.239 123 A C -2.444 175.369 177.584 0.381 0.000 1.080 123 A CA -0.933 51.284 52.037 0.301 0.000 0.779 123 A CB -0.840 18.376 19.000 0.360 0.000 1.026 123 A HN 0.449 nan 8.150 nan 0.000 0.499 124 P HA 0.172 nan 4.420 nan 0.000 0.264 124 P C -0.554 176.825 177.300 0.133 0.000 1.193 124 P CA 0.853 64.054 63.100 0.169 0.000 0.763 124 P CB 0.381 32.163 31.700 0.137 0.000 0.810 125 H N 2.086 121.065 119.070 -0.151 0.000 2.943 125 H HA 0.616 5.172 4.556 -0.000 0.000 0.323 125 H C -1.093 174.067 175.328 -0.280 0.000 1.296 125 H CA -1.118 54.645 56.048 -0.475 0.000 1.155 125 H CB 0.940 30.188 29.762 -0.856 0.000 1.882 125 H HN 0.148 nan 8.280 nan 0.000 0.553 126 I N 1.664 122.028 120.570 -0.344 0.000 2.466 126 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 126 I C -0.537 175.549 176.117 -0.051 0.000 1.026 126 I CA -0.837 60.341 61.300 -0.204 0.000 1.078 126 I CB 1.815 39.694 38.000 -0.201 0.000 1.249 126 I HN 0.353 nan 8.210 nan 0.000 0.429 127 N N 7.385 126.157 118.700 0.121 0.000 2.444 127 N HA 0.495 5.235 4.740 -0.000 0.000 0.271 127 N C -0.768 174.853 175.510 0.185 0.000 1.069 127 N CA -0.036 53.151 53.050 0.229 0.000 0.965 127 N CB 1.914 40.615 38.487 0.356 0.000 1.092 127 N HN 0.435 nan 8.380 nan 0.000 0.476 128 I N 1.004 121.689 120.570 0.191 0.000 2.465 128 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 128 I C -0.166 176.059 176.117 0.181 0.000 1.014 128 I CA -0.551 60.818 61.300 0.115 0.000 1.093 128 I CB 1.780 39.815 38.000 0.058 0.000 1.267 128 I HN 0.217 nan 8.210 nan 0.000 0.431 129 S N 6.271 122.028 115.700 0.094 0.000 2.478 129 S HA 0.572 5.042 4.470 -0.000 0.000 0.312 129 S C -0.780 173.726 174.600 -0.157 0.000 1.094 129 S CA -0.472 57.722 58.200 -0.010 0.000 1.081 129 S CB 1.638 64.887 63.200 0.081 0.000 1.007 129 S HN 0.373 nan 8.310 nan 0.000 0.475 130 L N 4.157 125.199 121.223 -0.302 0.000 2.322 130 L HA 0.785 5.125 4.340 -0.000 0.000 0.281 130 L C -1.738 174.900 176.870 -0.387 0.000 1.014 130 L CA -0.228 54.480 54.840 -0.219 0.000 0.815 130 L CB 0.307 42.292 42.059 -0.124 0.000 1.247 130 L HN 0.524 nan 8.230 nan 0.000 0.421 131 F N 3.797 123.755 119.950 0.014 0.000 2.603 131 F HA 0.950 5.477 4.527 -0.000 0.000 0.317 131 F C 0.211 176.065 175.800 0.091 0.000 1.066 131 F CA -0.045 58.005 58.000 0.084 0.000 0.941 131 F CB 2.064 41.196 39.000 0.220 0.000 1.291 131 F HN 0.766 nan 8.300 nan 0.000 0.472 132 A N 1.088 124.039 122.820 0.218 0.000 2.489 132 A HA 0.588 4.908 4.320 -0.000 0.000 0.293 132 A C -1.235 176.381 177.584 0.054 0.000 1.004 132 A CA -1.256 50.855 52.037 0.125 0.000 0.626 132 A CB 1.098 20.154 19.000 0.093 0.000 1.345 132 A HN 0.869 nan 8.150 nan 0.000 0.447 133 R N 0.335 120.839 120.500 0.006 0.000 2.679 133 R HA 0.471 4.811 4.340 -0.000 0.000 0.268 133 R C 0.999 177.294 176.300 -0.008 0.000 1.044 133 R CA 0.706 56.790 56.100 -0.027 0.000 1.105 133 R CB 0.195 30.453 30.300 -0.071 0.000 0.989 133 R HN 2.571 nan 8.270 nan 0.000 0.447 134 G N 2.072 110.864 108.800 -0.014 0.000 2.284 134 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.247 134 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.247 134 G C 0.143 175.029 174.900 -0.023 0.000 1.012 134 G CA 0.242 45.334 45.100 -0.013 0.000 0.618 134 G HN 0.588 nan 8.290 nan 0.000 0.521 135 I N 2.140 122.697 120.570 -0.022 0.000 2.297 135 I HA 0.278 4.447 4.170 -0.000 0.000 0.291 135 I C 1.047 177.146 176.117 -0.031 0.000 1.033 135 I CA -0.862 60.406 61.300 -0.053 0.000 1.253 135 I CB 1.209 39.160 38.000 -0.081 0.000 1.396 135 I HN -0.005 nan 8.210 nan 0.000 0.476 136 N N 5.750 124.423 118.700 -0.045 0.000 2.270 136 N HA 0.084 4.824 4.740 -0.000 0.000 0.181 136 N C 0.225 175.725 175.510 -0.017 0.000 1.016 136 N CA 1.110 54.146 53.050 -0.024 0.000 0.870 136 N CB 0.666 39.135 38.487 -0.030 0.000 0.979 136 N HN 0.512 nan 8.380 nan 0.000 0.431 137 I N 1.436 121.963 120.570 -0.071 0.000 2.569 137 I HA 0.095 4.265 4.170 -0.000 0.000 0.290 137 I C -0.389 175.582 176.117 -0.243 0.000 1.088 137 I CA -0.890 60.357 61.300 -0.089 0.000 1.047 137 I CB 1.466 39.390 38.000 -0.127 0.000 1.237 137 I HN 0.105 nan 8.210 nan 0.000 0.421 138 H N 6.571 125.418 119.070 -0.372 0.000 2.913 138 H HA 0.195 4.751 4.556 -0.000 0.000 0.365 138 H C -1.292 173.640 175.328 -0.659 0.000 1.155 138 H CA -0.236 55.395 56.048 -0.696 0.000 1.417 138 H CB 0.459 29.382 29.762 -1.398 0.000 1.386 138 H HN 0.496 nan 8.280 nan 0.000 0.614 139 L N 3.078 123.928 121.223 -0.622 0.000 2.282 139 L HA 0.219 4.559 4.340 -0.000 0.000 0.288 139 L C 0.360 177.020 176.870 -0.350 0.000 1.033 139 L CA -0.550 53.930 54.840 -0.600 0.000 0.807 139 L CB 0.881 42.347 42.059 -0.989 0.000 1.209 139 L HN 0.545 nan 8.230 nan 0.000 0.423 140 H N 1.611 120.697 119.070 0.028 0.000 2.473 140 H HA 0.465 5.021 4.556 -0.000 0.000 0.327 140 H C -0.276 175.338 175.328 0.478 0.000 1.105 140 H CA -0.085 56.124 56.048 0.267 0.000 1.280 140 H CB 2.293 32.252 29.762 0.328 0.000 1.450 140 H HN 0.522 nan 8.280 nan 0.000 0.492 141 T N 2.074 116.977 114.554 0.582 0.000 2.681 141 T HA 0.506 4.856 4.350 -0.000 0.000 0.296 141 T C -1.011 173.978 174.700 0.483 0.000 1.157 141 T CA -0.771 61.626 62.100 0.496 0.000 1.025 141 T CB 1.837 70.924 68.868 0.366 0.000 1.441 141 T HN 0.608 nan 8.240 nan 0.000 0.504 142 R N 1.189 121.930 120.500 0.402 0.000 2.621 142 R HA 0.530 4.870 4.340 -0.000 0.000 0.284 142 R C -1.325 174.891 176.300 -0.140 0.000 0.998 142 R CA -0.768 55.431 56.100 0.165 0.000 0.895 142 R CB 1.967 32.415 30.300 0.247 0.000 1.195 142 R HN 0.564 nan 8.270 nan 0.000 0.450 143 L N 4.015 124.938 121.223 -0.501 0.000 2.265 143 L HA 0.453 4.792 4.340 -0.000 0.000 0.289 143 L C -1.295 175.025 176.870 -0.917 0.000 1.033 143 L CA -0.443 53.827 54.840 -0.949 0.000 0.814 143 L CB 0.337 41.615 42.059 -1.301 0.000 1.203 143 L HN 0.583 nan 8.230 nan 0.000 0.423 144 Y N 3.977 123.936 120.300 -0.569 0.000 2.565 144 Y HA 0.496 5.045 4.550 -0.000 0.000 0.325 144 Y C -0.509 174.946 175.900 -0.741 0.000 1.221 144 Y CA -0.202 57.595 58.100 -0.505 0.000 1.316 144 Y CB 1.330 39.701 38.460 -0.148 0.000 1.404 144 Y HN 0.381 nan 8.280 nan 0.000 0.527 145 F N 0.777 120.750 119.950 0.039 0.000 2.467 145 F HA 0.193 4.720 4.527 -0.000 0.000 0.336 145 F C 0.778 176.628 175.800 0.084 0.000 1.123 145 F CA -1.054 56.897 58.000 -0.083 0.000 0.964 145 F CB 1.218 40.045 39.000 -0.289 0.000 1.136 145 F HN 0.558 nan 8.300 nan 0.000 0.447 146 D N 0.401 121.002 120.400 0.335 0.000 2.263 146 D HA -0.211 4.429 4.640 -0.000 0.000 0.208 146 D C 0.971 177.404 176.300 0.222 0.000 0.971 146 D CA 1.219 55.370 54.000 0.251 0.000 0.867 146 D CB -0.372 40.559 40.800 0.219 0.000 0.929 146 D HN 0.569 nan 8.370 nan 0.000 0.492 147 D N -0.127 120.440 120.400 0.279 0.000 2.328 147 D HA -0.060 4.580 4.640 -0.000 0.000 0.221 147 D C 0.293 176.681 176.300 0.147 0.000 1.072 147 D CA 0.032 54.150 54.000 0.196 0.000 0.850 147 D CB -0.216 40.708 40.800 0.207 0.000 0.922 147 D HN 0.152 nan 8.370 nan 0.000 0.516 148 E N 0.316 120.616 120.200 0.168 0.000 2.939 148 E HA 0.318 4.668 4.350 -0.000 0.000 0.215 148 E C 1.068 177.733 176.600 0.107 0.000 1.025 148 E CA -0.297 56.182 56.400 0.131 0.000 1.259 148 E CB 1.019 30.822 29.700 0.172 0.000 1.228 148 E HN 0.271 nan 8.360 nan 0.000 0.443 149 A N 0.710 123.582 122.820 0.087 0.000 1.892 149 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 149 A C 2.167 179.774 177.584 0.037 0.000 1.188 149 A CA 1.699 53.771 52.037 0.058 0.000 0.631 149 A CB -0.224 18.806 19.000 0.051 0.000 0.822 149 A HN 0.276 nan 8.150 nan 0.000 0.447 150 Q N -1.104 118.718 119.800 0.037 0.000 2.020 150 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 150 Q C 2.338 178.353 176.000 0.025 0.000 0.982 150 Q CA 1.625 57.443 55.803 0.025 0.000 0.838 150 Q CB -0.331 28.420 28.738 0.022 0.000 0.899 150 Q HN 0.664 nan 8.270 nan 0.000 0.423 151 A N 0.700 123.544 122.820 0.041 0.000 2.015 151 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 151 A C 1.593 179.200 177.584 0.039 0.000 1.163 151 A CA 1.297 53.362 52.037 0.047 0.000 0.646 151 A CB -0.405 18.636 19.000 0.069 0.000 0.806 151 A HN 0.375 nan 8.150 nan 0.000 0.448 152 N N 0.692 119.411 118.700 0.032 0.000 2.309 152 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 152 N C 1.688 177.152 175.510 -0.078 0.000 1.018 152 N CA 1.290 54.313 53.050 -0.045 0.000 0.876 152 N CB -0.430 38.025 38.487 -0.054 0.000 0.972 152 N HN 0.488 nan 8.380 nan 0.000 0.434 153 A N 0.945 123.745 122.820 -0.034 0.000 2.014 153 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 153 A C 1.785 179.349 177.584 -0.033 0.000 1.163 153 A CA 1.024 53.040 52.037 -0.034 0.000 0.652 153 A CB 0.026 19.017 19.000 -0.014 0.000 0.808 153 A HN 0.148 nan 8.150 nan 0.000 0.449 154 K N -1.163 119.223 120.400 -0.023 0.000 2.373 154 K HA 0.134 4.454 4.320 -0.000 0.000 0.202 154 K C -0.016 176.572 176.600 -0.021 0.000 1.025 154 K CA -0.227 56.049 56.287 -0.017 0.000 1.115 154 K CB 0.017 32.515 32.500 -0.003 0.000 0.858 154 K HN 0.414 nan 8.250 nan 0.000 0.525 155 C N 4.121 123.398 119.300 -0.039 0.000 2.648 155 C HA 0.126 4.586 4.460 -0.000 0.000 0.419 155 C C -0.903 174.059 174.990 -0.048 0.000 1.352 155 C CA -1.667 57.332 59.018 -0.032 0.000 1.816 155 C CB 0.398 28.099 27.740 -0.066 0.000 2.598 155 C HN 0.311 nan 8.230 nan 0.000 0.598 156 P HA -0.039 nan 4.420 nan 0.000 0.233 156 P C 1.211 178.478 177.300 -0.055 0.000 1.167 156 P CA 1.071 64.147 63.100 -0.038 0.000 0.770 156 P CB 0.157 31.838 31.700 -0.031 0.000 0.837 157 V N -0.110 119.760 119.914 -0.074 0.000 2.436 157 V HA -0.091 4.029 4.120 -0.000 0.000 0.240 157 V C 2.498 178.559 176.094 -0.054 0.000 1.040 157 V CA 0.829 63.069 62.300 -0.100 0.000 1.052 157 V CB -1.116 30.592 31.823 -0.192 0.000 0.707 157 V HN -0.016 nan 8.190 nan 0.000 0.469 158 L N 1.126 122.287 121.223 -0.103 0.000 2.129 158 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 158 L C 2.143 178.977 176.870 -0.060 0.000 1.087 158 L CA 1.747 56.505 54.840 -0.137 0.000 0.757 158 L CB -1.330 40.507 42.059 -0.369 0.000 0.896 158 L HN 0.373 nan 8.230 nan 0.000 0.434 159 N N -0.760 117.907 118.700 -0.054 0.000 2.381 159 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 159 N C 1.810 177.319 175.510 -0.002 0.000 1.025 159 N CA 0.702 53.735 53.050 -0.029 0.000 0.888 159 N CB -0.061 38.408 38.487 -0.030 0.000 0.965 159 N HN 0.381 nan 8.380 nan 0.000 0.438 160 L N 0.720 121.951 121.223 0.014 0.000 2.362 160 L HA 0.048 4.388 4.340 -0.000 0.000 0.219 160 L C 0.502 177.408 176.870 0.061 0.000 1.134 160 L CA 0.361 55.223 54.840 0.036 0.000 0.807 160 L CB -0.143 41.943 42.059 0.046 0.000 0.927 160 L HN 0.017 nan 8.230 nan 0.000 0.447 161 I N 0.105 120.714 120.570 0.066 0.000 2.379 161 I HA -0.030 4.140 4.170 -0.000 0.000 0.290 161 I C 1.341 177.469 176.117 0.020 0.000 1.063 161 I CA -0.000 61.333 61.300 0.055 0.000 1.351 161 I CB 0.976 39.007 38.000 0.051 0.000 1.410 161 I HN 0.120 nan 8.210 nan 0.000 0.505 162 E N 4.008 124.217 120.200 0.016 0.000 2.085 162 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 162 E C 0.207 176.805 176.600 -0.003 0.000 0.994 162 E CA 0.992 57.395 56.400 0.006 0.000 0.801 162 E CB 0.121 29.825 29.700 0.007 0.000 0.743 162 E HN 0.554 nan 8.360 nan 0.000 0.453 163 Q N 0.102 119.897 119.800 -0.007 0.000 2.331 163 Q HA 0.126 4.466 4.340 -0.000 0.000 0.257 163 Q C -1.941 174.048 176.000 -0.018 0.000 0.957 163 Q CA -1.917 53.878 55.803 -0.014 0.000 0.923 163 Q CB 1.189 29.917 28.738 -0.017 0.000 1.212 163 Q HN -0.011 nan 8.270 nan 0.000 0.443 164 P HA -0.199 nan 4.420 nan 0.000 0.216 164 P C 0.773 178.058 177.300 -0.024 0.000 1.150 164 P CA 1.379 64.466 63.100 -0.021 0.000 0.843 164 P CB 0.538 32.227 31.700 -0.018 0.000 0.787 165 Q N -0.831 118.955 119.800 -0.023 0.000 2.170 165 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 165 Q C 2.112 178.092 176.000 -0.035 0.000 0.976 165 Q CA 1.408 57.196 55.803 -0.026 0.000 0.858 165 Q CB -0.708 28.014 28.738 -0.027 0.000 0.907 165 Q HN 0.322 nan 8.270 nan 0.000 0.433 166 R N 0.112 120.589 120.500 -0.039 0.000 2.153 166 R HA 0.077 4.417 4.340 -0.000 0.000 0.218 166 R C 2.062 178.331 176.300 -0.051 0.000 1.072 166 R CA 0.689 56.756 56.100 -0.055 0.000 0.990 166 R CB -0.056 30.208 30.300 -0.061 0.000 0.889 166 R HN 0.254 nan 8.270 nan 0.000 0.452 167 R N 0.954 121.431 120.500 -0.038 0.000 2.148 167 R HA -0.096 4.243 4.340 -0.000 0.000 0.227 167 R C 1.669 177.954 176.300 -0.025 0.000 1.103 167 R CA 0.987 57.063 56.100 -0.039 0.000 0.983 167 R CB -0.159 30.105 30.300 -0.059 0.000 0.874 167 R HN 0.352 nan 8.270 nan 0.000 0.451 168 E N 0.459 120.648 120.200 -0.018 0.000 2.333 168 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 168 E C 1.715 178.331 176.600 0.027 0.000 1.007 168 E CA 1.544 57.947 56.400 0.006 0.000 0.845 168 E CB -0.009 29.691 29.700 -0.001 0.000 0.766 168 E HN 0.467 nan 8.360 nan 0.000 0.507 169 T N -1.371 113.183 114.554 0.001 0.000 3.072 169 T HA -0.000 4.350 4.350 -0.000 0.000 0.266 169 T C 1.582 176.347 174.700 0.109 0.000 1.127 169 T CA 0.359 62.454 62.100 -0.008 0.000 1.107 169 T CB -0.054 68.760 68.868 -0.090 0.000 0.910 169 T HN 0.084 nan 8.240 nan 0.000 0.513 170 L N 0.305 121.630 121.223 0.170 0.000 2.653 170 L HA 0.485 4.825 4.340 -0.000 0.000 0.231 170 L C 0.147 177.224 176.870 0.345 0.000 1.153 170 L CA -0.135 54.911 54.840 0.344 0.000 0.933 170 L CB -0.074 42.167 42.059 0.303 0.000 1.175 170 L HN 0.274 nan 8.230 nan 0.000 0.473 171 I N 0.778 121.512 120.570 0.273 0.000 2.330 171 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 171 I C 0.467 176.744 176.117 0.265 0.000 1.001 171 I CA -0.310 61.112 61.300 0.204 0.000 1.193 171 I CB 1.673 39.750 38.000 0.129 0.000 1.345 171 I HN -0.029 nan 8.210 nan 0.000 0.461 172 A N 5.353 128.297 122.820 0.206 0.000 2.328 172 A HA 0.652 4.972 4.320 -0.000 0.000 0.284 172 A C 0.272 178.071 177.584 0.358 0.000 1.160 172 A CA -0.556 51.672 52.037 0.317 0.000 0.818 172 A CB 0.337 19.438 19.000 0.168 0.000 1.087 172 A HN 0.711 nan 8.150 nan 0.000 0.504 173 K N 3.014 123.598 120.400 0.307 0.000 2.285 173 K HA 0.390 4.710 4.320 -0.000 0.000 0.286 173 K C 0.277 176.997 176.600 0.200 0.000 1.072 173 K CA -0.457 55.969 56.287 0.232 0.000 0.913 173 K CB 0.216 32.795 32.500 0.132 0.000 1.067 173 K HN 0.922 nan 8.250 nan 0.000 0.479 174 R N 1.061 121.649 120.500 0.148 0.000 2.640 174 R HA 0.317 4.657 4.340 -0.000 0.000 0.270 174 R C 0.138 176.345 176.300 -0.156 0.000 1.024 174 R CA 0.979 56.934 56.100 -0.242 0.000 1.085 174 R CB -0.250 29.903 30.300 -0.246 0.000 0.963 174 R HN 1.035 nan 8.270 nan 0.000 0.426 175 C N 0.036 119.201 119.300 -0.224 0.000 3.272 175 C HA 0.581 5.041 4.460 -0.000 0.000 0.363 175 C C -1.494 173.409 174.990 -0.145 0.000 1.514 175 C CA -1.103 57.840 59.018 -0.126 0.000 1.185 175 C CB 1.517 29.214 27.740 -0.071 0.000 1.716 175 C HN 0.835 nan 8.230 nan 0.000 0.440 176 E N -0.054 120.094 120.200 -0.087 0.000 2.256 176 E HA 0.650 5.000 4.350 -0.000 0.000 0.268 176 E C -1.645 174.931 176.600 -0.041 0.000 0.877 176 E CA -0.531 55.829 56.400 -0.066 0.000 0.757 176 E CB 2.471 32.141 29.700 -0.051 0.000 1.183 176 E HN 0.519 nan 8.360 nan 0.000 0.418 177 V N 3.794 123.692 119.914 -0.028 0.000 2.409 177 V HA 0.145 4.265 4.120 -0.000 0.000 0.290 177 V C -0.527 175.568 176.094 0.001 0.000 1.017 177 V CA -0.587 61.705 62.300 -0.013 0.000 0.841 177 V CB 1.350 33.165 31.823 -0.012 0.000 1.003 177 V HN 0.833 nan 8.190 nan 0.000 0.426 178 D N 4.660 125.061 120.400 0.002 0.000 2.705 178 D HA -0.189 4.451 4.640 -0.000 0.000 0.240 178 D C 1.313 177.616 176.300 0.005 0.000 1.137 178 D CA 1.268 55.273 54.000 0.007 0.000 0.677 178 D CB -0.779 40.032 40.800 0.019 0.000 1.049 178 D HN 1.328 nan 8.370 nan 0.000 0.427 179 G N -0.120 108.678 108.800 -0.004 0.000 2.196 179 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.268 179 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.268 179 G C 0.428 175.326 174.900 -0.004 0.000 0.975 179 G CA 1.240 46.337 45.100 -0.006 0.000 0.648 179 G HN 0.555 nan 8.290 nan 0.000 0.538 180 K N 1.460 121.862 120.400 0.002 0.000 2.185 180 K HA 0.601 4.921 4.320 -0.000 0.000 0.269 180 K C 0.459 177.052 176.600 -0.012 0.000 0.987 180 K CA -0.234 56.060 56.287 0.013 0.000 0.865 180 K CB 0.714 33.239 32.500 0.041 0.000 1.090 180 K HN 0.006 nan 8.250 nan 0.000 0.450 181 T N 2.950 117.493 114.554 -0.018 0.000 2.831 181 T HA 0.368 4.718 4.350 -0.000 0.000 0.291 181 T C -0.447 174.211 174.700 -0.070 0.000 0.981 181 T CA 0.301 62.354 62.100 -0.078 0.000 1.174 181 T CB 0.228 69.061 68.868 -0.057 0.000 0.929 181 T HN 0.607 nan 8.240 nan 0.000 0.532 182 A N 3.792 126.511 122.820 -0.168 0.000 2.475 182 A HA 0.732 5.052 4.320 -0.000 0.000 0.301 182 A C -1.607 175.860 177.584 -0.195 0.000 1.059 182 A CA -0.826 51.163 52.037 -0.080 0.000 0.710 182 A CB 1.213 20.182 19.000 -0.051 0.000 1.288 182 A HN 0.745 nan 8.150 nan 0.000 0.408 183 Y N 0.565 120.921 120.300 0.094 0.000 2.364 183 Y HA 0.604 5.154 4.550 -0.000 0.000 0.340 183 Y C 0.588 176.535 175.900 0.079 0.000 0.975 183 Y CA -0.358 57.822 58.100 0.133 0.000 1.089 183 Y CB 1.745 40.355 38.460 0.250 0.000 1.192 183 Y HN 0.802 nan 8.280 nan 0.000 0.454 184 R N 2.958 123.580 120.500 0.204 0.000 2.349 184 R HA 0.520 4.860 4.340 -0.000 0.000 0.299 184 R C -1.924 174.522 176.300 0.244 0.000 1.027 184 R CA -0.377 55.791 56.100 0.113 0.000 0.958 184 R CB 0.530 30.855 30.300 0.042 0.000 1.047 184 R HN 0.649 nan 8.270 nan 0.000 0.468 185 F N 4.128 124.086 119.950 0.012 0.000 3.164 185 F HA 0.300 4.827 4.527 -0.000 0.000 0.375 185 F C -1.491 174.399 175.800 0.149 0.000 1.257 185 F CA -0.998 57.066 58.000 0.106 0.000 1.171 185 F CB 0.958 40.071 39.000 0.188 0.000 1.588 185 F HN 0.543 nan 8.300 nan 0.000 0.604 186 D N 5.492 125.700 120.400 -0.321 0.000 2.264 186 D HA 0.476 5.115 4.640 -0.000 0.000 0.249 186 D C -0.179 175.889 176.300 -0.388 0.000 1.070 186 D CA 0.240 54.132 54.000 -0.181 0.000 0.912 186 D CB 2.201 43.020 40.800 0.030 0.000 1.193 186 D HN 0.417 nan 8.370 nan 0.000 0.427 187 I N 1.990 122.492 120.570 -0.112 0.000 2.410 187 I HA 0.250 4.419 4.170 -0.000 0.000 0.286 187 I C 0.058 176.245 176.117 0.118 0.000 1.009 187 I CA -0.663 60.593 61.300 -0.074 0.000 1.111 187 I CB 1.234 39.273 38.000 0.066 0.000 1.262 187 I HN -0.029 nan 8.210 nan 0.000 0.443 188 R N 6.583 127.123 120.500 0.067 0.000 2.233 188 R HA 0.409 4.749 4.340 -0.000 0.000 0.334 188 R C 0.806 177.208 176.300 0.171 0.000 1.037 188 R CA -0.453 55.717 56.100 0.116 0.000 0.920 188 R CB 1.202 31.509 30.300 0.011 0.000 1.137 188 R HN 0.688 nan 8.270 nan 0.000 0.492 189 I N 0.902 121.616 120.570 0.240 0.000 2.335 189 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 189 I C 1.060 177.317 176.117 0.234 0.000 1.129 189 I CA 1.563 63.040 61.300 0.295 0.000 1.402 189 I CB 0.034 38.114 38.000 0.134 0.000 1.069 189 I HN 0.554 nan 8.210 nan 0.000 0.424 190 Q N -0.536 119.341 119.800 0.127 0.000 2.391 190 Q HA 0.460 4.800 4.340 -0.000 0.000 0.279 190 Q C -0.366 175.650 176.000 0.026 0.000 1.028 190 Q CA 0.107 55.953 55.803 0.072 0.000 0.836 190 Q CB 2.054 30.821 28.738 0.048 0.000 1.414 190 Q HN 0.272 nan 8.270 nan 0.000 0.397 191 G N 2.268 111.072 108.800 0.007 0.000 2.466 191 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 191 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 191 G C -0.836 174.042 174.900 -0.036 0.000 1.237 191 G CA -0.209 44.880 45.100 -0.019 0.000 0.954 191 G HN 0.658 nan 8.290 nan 0.000 0.580 192 E N 1.663 121.831 120.200 -0.053 0.000 2.417 192 E HA 0.367 4.717 4.350 -0.000 0.000 0.261 192 E C 1.326 177.880 176.600 -0.077 0.000 1.000 192 E CA 1.342 57.703 56.400 -0.064 0.000 0.919 192 E CB -0.073 29.581 29.700 -0.077 0.000 0.955 192 E HN 2.227 nan 8.360 nan 0.000 0.455 193 G N 3.975 112.731 108.800 -0.073 0.000 2.160 193 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.251 193 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.251 193 G C 0.165 175.009 174.900 -0.093 0.000 1.008 193 G CA 0.516 45.565 45.100 -0.086 0.000 0.724 193 G HN 0.659 nan 8.290 nan 0.000 0.514 194 E N 1.237 121.390 120.200 -0.078 0.000 2.585 194 E HA 0.256 4.606 4.350 -0.000 0.000 0.252 194 E C 0.857 177.339 176.600 -0.196 0.000 0.981 194 E CA 0.410 56.759 56.400 -0.085 0.000 0.943 194 E CB 0.194 29.871 29.700 -0.038 0.000 0.923 194 E HN 0.288 nan 8.360 nan 0.000 0.486 195 T N 3.091 117.463 114.554 -0.304 0.000 2.946 195 T HA 0.019 4.369 4.350 -0.000 0.000 0.311 195 T C 0.122 174.318 174.700 -0.841 0.000 1.063 195 T CA -0.589 61.197 62.100 -0.525 0.000 1.139 195 T CB 0.796 69.291 68.868 -0.622 0.000 0.994 195 T HN 0.252 nan 8.240 nan 0.000 0.547 196 V N 3.510 123.044 119.914 -0.635 0.000 2.715 196 V HA 0.278 4.398 4.120 -0.000 0.000 0.299 196 V C -0.237 175.261 176.094 -0.993 0.000 1.054 196 V CA 0.193 62.105 62.300 -0.646 0.000 1.077 196 V CB 0.015 31.555 31.823 -0.472 0.000 0.972 196 V HN 0.621 nan 8.190 nan 0.000 0.484 197 F N 3.421 123.133 119.950 -0.397 0.000 2.551 197 F HA 0.711 5.238 4.527 0.000 0.000 0.316 197 F C -0.274 175.303 175.800 -0.371 0.000 1.089 197 F CA -1.099 56.698 58.000 -0.337 0.000 0.915 197 F CB 1.655 40.569 39.000 -0.144 0.000 1.186 197 F HN 0.241 nan 8.300 nan 0.000 0.456 198 F N 0.486 120.628 119.950 0.320 0.000 2.557 198 F HA 0.546 5.073 4.527 -0.000 0.000 0.336 198 F C -0.305 175.564 175.800 0.115 0.000 1.058 198 F CA -0.956 57.181 58.000 0.227 0.000 0.988 198 F CB 1.246 40.437 39.000 0.317 0.000 1.275 198 F HN 0.246 nan 8.300 nan 0.000 0.488 199 D N 0.254 120.833 120.400 0.298 0.000 2.879 199 D HA 0.592 5.232 4.640 -0.000 0.000 0.236 199 D C -1.270 175.050 176.300 0.034 0.000 1.171 199 D CA -0.213 53.789 54.000 0.003 0.000 0.868 199 D CB 1.398 42.209 40.800 0.018 0.000 1.598 199 D HN 0.318 nan 8.370 nan 0.000 0.497 200 F N 0.000 119.919 119.950 -0.052 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.952 58.000 -0.080 0.000 1.383 200 F CB 0.000 38.922 39.000 -0.129 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574