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 22gs_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLFGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.085 177.300 -0.358 0.000 1.155 2 P CA 0.000 62.908 63.100 -0.319 0.000 0.800 2 P CB 0.000 31.600 31.700 -0.166 0.000 0.726 3 Y N -0.390 119.880 120.300 -0.050 0.000 2.429 3 Y HA 0.689 5.242 4.550 0.006 0.000 0.342 3 Y C 0.048 175.842 175.900 -0.177 0.000 1.004 3 Y CA -0.256 57.725 58.100 -0.199 0.000 1.075 3 Y CB 2.358 40.808 38.460 -0.018 0.000 1.214 3 Y HN 0.107 nan 8.280 nan 0.000 0.455 4 T N 2.644 117.040 114.554 -0.264 0.000 2.991 4 T HA 0.458 4.812 4.350 0.006 0.000 0.303 4 T C -1.243 173.333 174.700 -0.207 0.000 1.015 4 T CA -0.714 61.312 62.100 -0.123 0.000 1.007 4 T CB 1.127 69.927 68.868 -0.114 0.000 1.034 4 T HN 0.537 nan 8.240 nan 0.000 0.446 5 V N 2.627 122.592 119.914 0.085 0.000 2.417 5 V HA 0.838 4.961 4.120 0.006 0.000 0.291 5 V C -0.773 175.397 176.094 0.127 0.000 1.024 5 V CA -0.542 61.854 62.300 0.161 0.000 0.861 5 V CB 1.370 33.332 31.823 0.232 0.000 0.985 5 V HN 0.641 nan 8.190 nan 0.000 0.436 6 V N 7.816 127.780 119.914 0.083 0.000 2.347 6 V HA 0.625 4.748 4.120 0.006 0.000 0.280 6 V C -0.533 175.609 176.094 0.080 0.000 1.021 6 V CA -0.258 62.077 62.300 0.059 0.000 0.847 6 V CB 0.659 32.498 31.823 0.026 0.000 0.990 6 V HN 0.977 nan 8.190 nan 0.000 0.444 7 Y N 4.382 124.580 120.300 -0.171 0.000 2.725 7 Y HA 0.634 5.187 4.550 0.005 0.000 0.333 7 Y C -0.842 174.859 175.900 -0.332 0.000 1.242 7 Y CA -1.949 55.958 58.100 -0.323 0.000 1.059 7 Y CB 1.511 39.908 38.460 -0.105 0.000 1.306 7 Y HN 0.471 nan 8.280 nan 0.000 0.454 8 F N 3.752 123.291 119.950 -0.686 0.000 2.403 8 F HA 0.365 4.895 4.527 0.005 0.000 0.320 8 F C -1.674 173.940 175.800 -0.309 0.000 1.176 8 F CA -2.081 55.605 58.000 -0.523 0.000 1.206 8 F CB 0.025 38.605 39.000 -0.701 0.000 1.235 8 F HN 0.183 nan 8.300 nan 0.000 0.565 9 P HA 0.120 nan 4.420 nan 0.000 0.226 9 P C -0.895 176.432 177.300 0.045 0.000 1.783 9 P CA 0.315 63.449 63.100 0.057 0.000 0.980 9 P CB -0.232 31.497 31.700 0.048 0.000 1.967 10 V N -1.041 118.919 119.914 0.078 0.000 3.188 10 V HA 0.475 4.598 4.120 0.006 0.000 0.305 10 V C 1.216 177.458 176.094 0.248 0.000 1.232 10 V CA -1.164 61.199 62.300 0.104 0.000 1.043 10 V CB 2.450 34.316 31.823 0.070 0.000 1.068 10 V HN -0.039 nan 8.190 nan 0.000 0.439 11 R N 1.354 121.956 120.500 0.169 0.000 2.052 11 R HA 0.286 4.629 4.340 0.006 0.000 0.226 11 R C 1.774 178.246 176.300 0.287 0.000 1.145 11 R CA 1.256 57.463 56.100 0.178 0.000 0.952 11 R CB -0.840 29.471 30.300 0.019 0.000 0.847 11 R HN 1.402 nan 8.270 nan 0.000 0.431 12 G N 1.492 110.454 108.800 0.271 0.000 2.684 12 G HA2 -0.413 3.551 3.960 0.006 0.000 0.342 12 G HA3 -0.413 3.551 3.960 0.006 0.000 0.342 12 G C 0.608 175.625 174.900 0.195 0.000 1.316 12 G CA 1.007 46.295 45.100 0.314 0.000 0.994 12 G HN 0.399 nan 8.290 nan 0.000 0.541 13 R N -0.785 119.809 120.500 0.157 0.000 2.323 13 R HA 0.172 4.515 4.340 0.006 0.000 0.198 13 R C 1.899 178.049 176.300 -0.250 0.000 0.988 13 R CA 0.751 56.827 56.100 -0.040 0.000 1.041 13 R CB -0.355 29.938 30.300 -0.011 0.000 0.926 13 R HN 0.388 nan 8.270 nan 0.000 0.476 14 C N -0.930 118.167 119.300 -0.339 0.000 3.070 14 C HA 0.294 4.757 4.460 0.006 0.000 0.280 14 C C 2.451 177.385 174.990 -0.092 0.000 1.264 14 C CA -0.195 58.621 59.018 -0.337 0.000 1.690 14 C CB 0.051 27.496 27.740 -0.492 0.000 2.049 14 C HN 0.538 nan 8.230 nan 0.000 0.636 15 A N 1.390 124.232 122.820 0.037 0.000 1.873 15 A HA -0.073 4.250 4.320 0.006 0.000 0.218 15 A C 2.362 180.008 177.584 0.103 0.000 1.193 15 A CA 2.339 54.481 52.037 0.175 0.000 0.629 15 A CB -0.954 18.176 19.000 0.216 0.000 0.826 15 A HN 0.559 nan 8.150 nan 0.000 0.447 16 A N 0.101 122.933 122.820 0.020 0.000 1.877 16 A HA -0.006 4.318 4.320 0.006 0.000 0.216 16 A C 2.148 179.626 177.584 -0.176 0.000 1.186 16 A CA 1.803 53.831 52.037 -0.014 0.000 0.620 16 A CB -0.866 18.140 19.000 0.010 0.000 0.822 16 A HN 1.087 nan 8.150 nan 0.000 0.443 17 L N -1.987 119.074 121.223 -0.270 0.000 2.201 17 L HA 0.017 4.360 4.340 0.006 0.000 0.212 17 L C 2.164 178.662 176.870 -0.620 0.000 1.105 17 L CA 1.909 56.473 54.840 -0.459 0.000 0.775 17 L CB -0.627 41.126 42.059 -0.510 0.000 0.913 17 L HN 0.169 nan 8.230 nan 0.000 0.440 18 R N -0.237 119.961 120.500 -0.503 0.000 2.073 18 R HA 0.054 4.397 4.340 0.006 0.000 0.229 18 R C 2.317 178.101 176.300 -0.861 0.000 1.120 18 R CA 1.817 57.502 56.100 -0.691 0.000 0.967 18 R CB -0.448 29.801 30.300 -0.085 0.000 0.862 18 R HN 0.393 nan 8.270 nan 0.000 0.436 19 M N 0.533 119.824 119.600 -0.515 0.000 2.108 19 M HA -0.197 4.286 4.480 0.006 0.000 0.261 19 M C 2.387 178.281 176.300 -0.676 0.000 1.066 19 M CA 1.548 56.579 55.300 -0.448 0.000 1.107 19 M CB -0.370 32.214 32.600 -0.026 0.000 1.356 19 M HN 0.243 nan 8.290 nan 0.000 0.406 20 L N 0.671 121.307 121.223 -0.978 0.000 1.994 20 L HA -0.239 4.104 4.340 0.006 0.000 0.208 20 L C 2.288 178.647 176.870 -0.852 0.000 1.071 20 L CA 1.479 55.438 54.840 -1.468 0.000 0.745 20 L CB -0.261 41.109 42.059 -1.149 0.000 0.892 20 L HN 0.253 nan 8.230 nan 0.000 0.431 21 L N -0.232 120.514 121.223 -0.795 0.000 2.012 21 L HA -0.238 4.106 4.340 0.006 0.000 0.210 21 L C 2.848 179.526 176.870 -0.320 0.000 1.073 21 L CA 1.316 55.776 54.840 -0.633 0.000 0.748 21 L CB -0.874 40.525 42.059 -1.099 0.000 0.891 21 L HN 0.409 nan 8.230 nan 0.000 0.431 22 A N -0.156 122.429 122.820 -0.393 0.000 1.858 22 A HA -0.295 4.029 4.320 0.006 0.000 0.216 22 A C 1.996 179.538 177.584 -0.070 0.000 1.190 22 A CA 2.170 54.148 52.037 -0.099 0.000 0.617 22 A CB -0.729 18.012 19.000 -0.433 0.000 0.827 22 A HN 0.425 nan 8.150 nan 0.000 0.443 23 D N -1.114 119.200 120.400 -0.144 0.000 2.218 23 D HA -0.107 4.537 4.640 0.006 0.000 0.204 23 D C 1.732 178.033 176.300 0.002 0.000 0.976 23 D CA 0.942 54.937 54.000 -0.008 0.000 0.853 23 D CB -0.006 40.869 40.800 0.125 0.000 0.939 23 D HN 0.302 nan 8.370 nan 0.000 0.481 24 Q N -0.640 119.117 119.800 -0.071 0.000 2.403 24 Q HA 0.210 4.554 4.340 0.006 0.000 0.203 24 Q C 1.210 177.219 176.000 0.015 0.000 0.932 24 Q CA 0.637 56.422 55.803 -0.030 0.000 0.945 24 Q CB 0.495 29.181 28.738 -0.087 0.000 1.045 24 Q HN 0.368 nan 8.270 nan 0.000 0.511 25 G N 1.460 110.281 108.800 0.036 0.000 2.198 25 G HA2 -0.231 3.732 3.960 0.006 0.000 0.260 25 G HA3 -0.231 3.732 3.960 0.006 0.000 0.260 25 G C 0.023 174.991 174.900 0.112 0.000 1.025 25 G CA 0.101 45.246 45.100 0.074 0.000 0.769 25 G HN 0.186 nan 8.290 nan 0.000 0.507 26 Q N 0.020 119.911 119.800 0.152 0.000 2.227 26 Q HA 0.623 4.967 4.340 0.006 0.000 0.245 26 Q C 0.201 176.435 176.000 0.390 0.000 0.926 26 Q CA -0.162 55.791 55.803 0.251 0.000 0.895 26 Q CB 1.647 30.543 28.738 0.263 0.000 1.230 26 Q HN 0.303 nan 8.270 nan 0.000 0.450 27 S N 1.632 117.543 115.700 0.352 0.000 2.525 27 S HA 0.725 5.199 4.470 0.006 0.000 0.290 27 S C -0.718 174.176 174.600 0.490 0.000 1.152 27 S CA -0.800 57.576 58.200 0.294 0.000 1.072 27 S CB 0.631 63.897 63.200 0.110 0.000 1.027 27 S HN 0.587 nan 8.310 nan 0.000 0.500 28 W N 1.468 122.832 121.300 0.106 0.000 3.074 28 W HA 0.780 5.444 4.660 0.005 0.000 0.332 28 W C -1.412 175.144 176.519 0.062 0.000 1.253 28 W CA -1.115 56.302 57.345 0.119 0.000 1.180 28 W CB 0.694 30.244 29.460 0.150 0.000 1.445 28 W HN 0.498 nan 8.180 nan 0.000 0.573 29 K N 1.472 122.005 120.400 0.223 0.000 2.164 29 K HA 0.411 4.734 4.320 0.006 0.000 0.258 29 K C -0.821 175.886 176.600 0.179 0.000 0.951 29 K CA -0.196 56.130 56.287 0.066 0.000 0.844 29 K CB 1.631 34.155 32.500 0.039 0.000 1.099 29 K HN 0.430 nan 8.250 nan 0.000 0.435 30 E N 3.094 123.354 120.200 0.099 0.000 2.133 30 E HA 0.179 4.532 4.350 0.006 0.000 0.274 30 E C -0.819 175.842 176.600 0.102 0.000 0.930 30 E CA -0.575 55.927 56.400 0.171 0.000 0.770 30 E CB 1.606 31.406 29.700 0.167 0.000 1.104 30 E HN 0.519 nan 8.360 nan 0.000 0.403 31 E N 2.429 122.691 120.200 0.102 0.000 2.102 31 E HA 0.236 4.590 4.350 0.006 0.000 0.263 31 E C -0.630 176.009 176.600 0.066 0.000 0.894 31 E CA -0.665 55.773 56.400 0.065 0.000 0.746 31 E CB 1.781 31.509 29.700 0.047 0.000 1.129 31 E HN 0.170 nan 8.360 nan 0.000 0.416 32 V N 3.662 123.612 119.914 0.061 0.000 2.488 32 V HA 0.152 4.275 4.120 0.006 0.000 0.277 32 V C 0.344 176.461 176.094 0.038 0.000 1.046 32 V CA -0.541 61.791 62.300 0.053 0.000 0.986 32 V CB 1.402 33.263 31.823 0.062 0.000 0.989 32 V HN 0.302 nan 8.190 nan 0.000 0.475 33 V N 5.033 124.945 119.914 -0.002 0.000 2.347 33 V HA 0.372 4.496 4.120 0.006 0.000 0.280 33 V C 0.583 176.776 176.094 0.166 0.000 1.021 33 V CA -0.473 61.851 62.300 0.041 0.000 0.847 33 V CB 1.739 33.492 31.823 -0.118 0.000 0.990 33 V HN 1.042 nan 8.190 nan 0.000 0.444 34 T N 1.615 116.276 114.554 0.179 0.000 2.882 34 T HA 0.288 4.641 4.350 0.006 0.000 0.287 34 T C 1.229 176.077 174.700 0.247 0.000 1.014 34 T CA -0.087 62.118 62.100 0.176 0.000 1.049 34 T CB 1.783 70.720 68.868 0.114 0.000 1.001 34 T HN 0.278 nan 8.240 nan 0.000 0.525 35 V N 1.594 121.607 119.914 0.165 0.000 2.469 35 V HA -0.175 3.949 4.120 0.006 0.000 0.251 35 V C 2.311 178.523 176.094 0.196 0.000 1.064 35 V CA 2.372 64.766 62.300 0.157 0.000 1.066 35 V CB -0.983 30.863 31.823 0.039 0.000 0.667 35 V HN 0.992 nan 8.190 nan 0.000 0.461 36 E N -0.196 120.087 120.200 0.140 0.000 2.031 36 E HA -0.186 4.168 4.350 0.006 0.000 0.193 36 E C 2.217 178.898 176.600 0.136 0.000 0.994 36 E CA 2.023 58.489 56.400 0.110 0.000 0.800 36 E CB -0.719 29.026 29.700 0.076 0.000 0.752 36 E HN 0.592 nan 8.360 nan 0.000 0.447 37 T N 0.653 115.307 114.554 0.167 0.000 2.720 37 T HA -0.206 4.148 4.350 0.006 0.000 0.268 37 T C 1.259 176.102 174.700 0.237 0.000 1.037 37 T CA 1.157 63.360 62.100 0.172 0.000 1.144 37 T CB -0.416 68.559 68.868 0.178 0.000 0.864 37 T HN 0.385 nan 8.240 nan 0.000 0.444 38 W N 1.776 123.153 121.300 0.128 0.000 2.355 38 W HA -0.142 4.520 4.660 0.004 0.000 0.309 38 W C 1.958 178.536 176.519 0.099 0.000 1.206 38 W CA 1.088 58.533 57.345 0.167 0.000 1.284 38 W CB -0.172 29.479 29.460 0.320 0.000 1.145 38 W HN 0.351 nan 8.180 nan 0.000 0.502 39 Q N -0.004 119.879 119.800 0.139 0.000 2.437 39 Q HA -0.201 4.142 4.340 0.006 0.000 0.210 39 Q C 2.069 178.036 176.000 -0.056 0.000 0.972 39 Q CA 0.965 56.767 55.803 -0.001 0.000 0.903 39 Q CB -0.268 28.507 28.738 0.061 0.000 0.967 39 Q HN 0.355 nan 8.270 nan 0.000 0.486 40 E N -0.180 119.999 120.200 -0.034 0.000 2.110 40 E HA -0.191 4.162 4.350 0.006 0.000 0.193 40 E C 1.252 177.792 176.600 -0.100 0.000 0.988 40 E CA 1.395 57.770 56.400 -0.042 0.000 0.804 40 E CB 0.079 29.772 29.700 -0.012 0.000 0.745 40 E HN 0.462 nan 8.360 nan 0.000 0.458 41 G N -0.104 108.582 108.800 -0.189 0.000 2.308 41 G HA2 -0.370 3.593 3.960 0.006 0.000 0.221 41 G HA3 -0.370 3.593 3.960 0.006 0.000 0.221 41 G C 1.319 176.087 174.900 -0.219 0.000 1.032 41 G CA 1.055 46.006 45.100 -0.248 0.000 0.623 41 G HN 0.467 nan 8.290 nan 0.000 0.506 42 S N 0.731 116.351 115.700 -0.134 0.000 2.356 42 S HA 0.078 4.552 4.470 0.006 0.000 0.223 42 S C 2.256 176.801 174.600 -0.092 0.000 1.032 42 S CA 1.438 59.583 58.200 -0.092 0.000 1.005 42 S CB -0.406 62.766 63.200 -0.046 0.000 0.867 42 S HN 0.660 nan 8.310 nan 0.000 0.449 43 L N 1.711 122.886 121.223 -0.081 0.000 1.970 43 L HA -0.168 4.176 4.340 0.006 0.000 0.212 43 L C 2.885 179.708 176.870 -0.078 0.000 1.071 43 L CA 2.259 57.097 54.840 -0.003 0.000 0.751 43 L CB -0.576 41.560 42.059 0.129 0.000 0.889 43 L HN 0.438 nan 8.230 nan 0.000 0.432 44 K N -0.189 119.945 120.400 -0.442 0.000 2.044 44 K HA -0.250 4.073 4.320 0.006 0.000 0.210 44 K C 1.924 178.394 176.600 -0.216 0.000 1.049 44 K CA 1.723 57.657 56.287 -0.587 0.000 0.927 44 K CB -0.169 31.628 32.500 -1.173 0.000 0.713 44 K HN 0.440 nan 8.250 nan 0.000 0.443 45 A N 0.915 123.614 122.820 -0.202 0.000 1.940 45 A HA -0.169 4.154 4.320 0.006 0.000 0.219 45 A C 2.066 179.596 177.584 -0.090 0.000 1.176 45 A CA 2.281 54.243 52.037 -0.125 0.000 0.631 45 A CB -0.675 18.259 19.000 -0.110 0.000 0.814 45 A HN 0.608 nan 8.150 nan 0.000 0.446 46 S N -1.848 113.817 115.700 -0.058 0.000 2.522 46 S HA 0.024 4.497 4.470 0.006 0.000 0.227 46 S C 0.637 175.219 174.600 -0.030 0.000 0.986 46 S CA 0.249 58.434 58.200 -0.024 0.000 0.929 46 S CB -1.100 62.114 63.200 0.024 0.000 0.769 46 S HN 0.437 nan 8.310 nan 0.000 0.529 47 C N 2.638 121.910 119.300 -0.048 0.000 2.514 47 C HA 0.377 4.841 4.460 0.006 0.000 0.392 47 C C 1.862 176.531 174.990 -0.535 0.000 1.294 47 C CA -0.770 58.117 59.018 -0.219 0.000 1.957 47 C CB 0.023 27.817 27.740 0.090 0.000 2.541 47 C HN 0.627 nan 8.230 nan 0.000 0.569 48 L N 3.214 123.758 121.223 -1.132 0.000 2.010 48 L HA -0.154 4.189 4.340 0.006 0.000 0.219 48 L C 1.226 177.581 176.870 -0.858 0.000 1.077 48 L CA 2.394 56.643 54.840 -0.985 0.000 0.773 48 L CB -0.471 40.854 42.059 -1.223 0.000 0.892 48 L HN 0.722 nan 8.230 nan 0.000 0.436 49 F N -0.250 119.522 119.950 -0.296 0.000 2.708 49 F HA 0.467 4.995 4.527 0.002 0.000 0.300 49 F C 1.586 177.377 175.800 -0.015 0.000 1.118 49 F CA -0.034 57.907 58.000 -0.099 0.000 1.307 49 F CB -0.375 38.602 39.000 -0.038 0.000 0.986 49 F HN 0.158 nan 8.300 nan 0.000 0.522 50 G N 0.882 109.719 108.800 0.062 0.000 2.283 50 G HA2 -0.264 3.700 3.960 0.006 0.000 0.280 50 G HA3 -0.264 3.700 3.960 0.006 0.000 0.280 50 G C 0.027 175.162 174.900 0.392 0.000 1.029 50 G CA 0.252 45.442 45.100 0.151 0.000 0.840 50 G HN 0.442 nan 8.290 nan 0.000 0.505 51 Q N -1.724 118.325 119.800 0.416 0.000 2.565 51 Q HA 0.739 5.083 4.340 0.006 0.000 0.294 51 Q C -0.323 175.912 176.000 0.392 0.000 1.005 51 Q CA -1.017 55.069 55.803 0.471 0.000 0.771 51 Q CB 1.825 30.759 28.738 0.327 0.000 1.486 51 Q HN 0.220 nan 8.270 nan 0.000 0.422 52 L N 1.464 122.801 121.223 0.190 0.000 2.313 52 L HA 0.631 4.974 4.340 0.006 0.000 0.268 52 L C -2.142 174.880 176.870 0.252 0.000 1.010 52 L CA -2.096 52.820 54.840 0.128 0.000 0.814 52 L CB 1.313 43.173 42.059 -0.333 0.000 1.304 52 L HN 0.436 nan 8.230 nan 0.000 0.441 53 P HA 0.102 nan 4.420 nan 0.000 0.272 53 P C -1.467 175.891 177.300 0.097 0.000 1.223 53 P CA -0.340 62.799 63.100 0.065 0.000 0.784 53 P CB 1.099 32.677 31.700 -0.204 0.000 0.923 54 K N 1.771 122.194 120.400 0.037 0.000 2.270 54 K HA 0.519 4.843 4.320 0.006 0.000 0.255 54 K C -1.860 174.706 176.600 -0.055 0.000 0.936 54 K CA -0.698 55.501 56.287 -0.146 0.000 0.809 54 K CB 1.026 33.484 32.500 -0.070 0.000 1.131 54 K HN 0.340 nan 8.250 nan 0.000 0.427 55 F N 2.527 122.286 119.950 -0.319 0.000 2.565 55 F HA 0.364 4.894 4.527 0.005 0.000 0.313 55 F C -1.256 174.441 175.800 -0.172 0.000 1.091 55 F CA -0.369 57.512 58.000 -0.198 0.000 0.915 55 F CB 2.212 41.094 39.000 -0.197 0.000 1.208 55 F HN 0.507 nan 8.300 nan 0.000 0.453 56 Q N 3.956 123.373 119.800 -0.637 0.000 2.321 56 Q HA 0.287 4.631 4.340 0.006 0.000 0.270 56 Q C -1.830 173.902 176.000 -0.447 0.000 1.032 56 Q CA -0.919 54.646 55.803 -0.397 0.000 0.784 56 Q CB 2.411 31.000 28.738 -0.249 0.000 1.264 56 Q HN 0.462 nan 8.270 nan 0.000 0.448 57 D N 2.123 122.436 120.400 -0.145 0.000 2.438 57 D HA 0.388 5.032 4.640 0.006 0.000 0.257 57 D C 0.614 176.901 176.300 -0.021 0.000 1.148 57 D CA 0.594 54.620 54.000 0.043 0.000 0.902 57 D CB 0.640 41.656 40.800 0.361 0.000 1.062 57 D HN 0.741 nan 8.370 nan 0.000 0.518 58 G N 4.634 113.384 108.800 -0.084 0.000 2.556 58 G HA2 -0.316 3.647 3.960 0.006 0.000 0.283 58 G HA3 -0.316 3.647 3.960 0.006 0.000 0.283 58 G C 0.559 175.425 174.900 -0.056 0.000 1.177 58 G CA 0.511 45.571 45.100 -0.067 0.000 0.978 58 G HN 0.588 nan 8.290 nan 0.000 0.554 59 D N 0.609 120.987 120.400 -0.035 0.000 2.342 59 D HA 0.221 4.865 4.640 0.006 0.000 0.221 59 D C 0.998 177.281 176.300 -0.029 0.000 1.101 59 D CA -0.132 53.849 54.000 -0.032 0.000 0.837 59 D CB 0.023 40.810 40.800 -0.021 0.000 0.938 59 D HN 0.495 nan 8.370 nan 0.000 0.508 60 L N 1.087 122.291 121.223 -0.032 0.000 2.276 60 L HA 0.317 4.660 4.340 0.006 0.000 0.286 60 L C -0.808 176.023 176.870 -0.066 0.000 1.061 60 L CA 0.097 54.912 54.840 -0.040 0.000 0.807 60 L CB 1.241 43.273 42.059 -0.046 0.000 1.177 60 L HN -0.122 nan 8.230 nan 0.000 0.429 61 T N 5.682 120.198 114.554 -0.064 0.000 2.779 61 T HA 0.555 4.908 4.350 0.006 0.000 0.280 61 T C -0.501 174.120 174.700 -0.131 0.000 0.987 61 T CA -0.435 61.597 62.100 -0.114 0.000 0.966 61 T CB 1.565 70.382 68.868 -0.085 0.000 0.933 61 T HN 0.225 nan 8.240 nan 0.000 0.442 62 L N 3.118 124.221 121.223 -0.200 0.000 2.323 62 L HA 0.687 5.030 4.340 0.006 0.000 0.265 62 L C -1.074 175.579 176.870 -0.362 0.000 1.012 62 L CA -1.048 53.702 54.840 -0.149 0.000 0.820 62 L CB 1.465 43.484 42.059 -0.067 0.000 1.334 62 L HN 0.632 nan 8.230 nan 0.000 0.427 63 Y N 0.462 120.821 120.300 0.099 0.000 2.576 63 Y HA 0.659 5.214 4.550 0.008 0.000 0.346 63 Y C -0.664 175.304 175.900 0.113 0.000 1.018 63 Y CA -0.839 57.344 58.100 0.138 0.000 1.050 63 Y CB 1.729 40.324 38.460 0.225 0.000 1.280 63 Y HN 0.467 nan 8.280 nan 0.000 0.474 64 Q N 0.192 120.138 119.800 0.244 0.000 2.375 64 Q HA -0.120 4.224 4.340 0.006 0.000 0.245 64 Q C 0.780 176.769 176.000 -0.019 0.000 1.129 64 Q CA 0.549 56.410 55.803 0.098 0.000 0.513 64 Q CB -0.955 27.830 28.738 0.078 0.000 0.631 64 Q HN 0.998 nan 8.270 nan 0.000 0.320 65 S N 1.544 117.212 115.700 -0.053 0.000 2.374 65 S HA -0.254 4.220 4.470 0.006 0.000 0.227 65 S C 1.127 175.631 174.600 -0.160 0.000 1.037 65 S CA 1.972 60.090 58.200 -0.137 0.000 1.024 65 S CB -0.123 63.004 63.200 -0.123 0.000 0.861 65 S HN 0.658 nan 8.310 nan 0.000 0.456 66 N N 0.826 119.464 118.700 -0.104 0.000 2.331 66 N HA 0.016 4.760 4.740 0.006 0.000 0.180 66 N C 1.624 177.022 175.510 -0.187 0.000 1.019 66 N CA 1.369 54.347 53.050 -0.120 0.000 0.881 66 N CB -0.346 38.116 38.487 -0.041 0.000 0.972 66 N HN 0.419 nan 8.380 nan 0.000 0.435 67 T N 0.816 115.290 114.554 -0.134 0.000 2.777 67 T HA 0.006 4.359 4.350 0.006 0.000 0.266 67 T C 1.858 176.439 174.700 -0.199 0.000 1.040 67 T CA 0.756 62.785 62.100 -0.118 0.000 1.141 67 T CB -0.140 68.709 68.868 -0.032 0.000 0.868 67 T HN 0.168 nan 8.240 nan 0.000 0.444 68 I N 0.669 121.072 120.570 -0.278 0.000 2.226 68 I HA -0.123 4.050 4.170 0.006 0.000 0.245 68 I C 2.243 178.059 176.117 -0.502 0.000 1.100 68 I CA 1.089 62.104 61.300 -0.474 0.000 1.374 68 I CB -0.383 37.202 38.000 -0.693 0.000 1.057 68 I HN 0.188 nan 8.210 nan 0.000 0.413 69 L N 0.160 121.103 121.223 -0.467 0.000 2.017 69 L HA -0.200 4.143 4.340 0.006 0.000 0.208 69 L C 2.809 179.176 176.870 -0.838 0.000 1.073 69 L CA 1.503 56.027 54.840 -0.528 0.000 0.745 69 L CB -0.505 41.338 42.059 -0.360 0.000 0.894 69 L HN 0.154 nan 8.230 nan 0.000 0.432 70 R N -1.310 118.633 120.500 -0.928 0.000 2.096 70 R HA -0.205 4.139 4.340 0.006 0.000 0.235 70 R C 2.284 178.363 176.300 -0.367 0.000 1.127 70 R CA 1.397 56.911 56.100 -0.976 0.000 0.968 70 R CB -0.463 29.541 30.300 -0.493 0.000 0.861 70 R HN 0.398 nan 8.270 nan 0.000 0.440 71 H N 0.602 119.476 119.070 -0.326 0.000 2.321 71 H HA -0.088 4.472 4.556 0.006 0.000 0.300 71 H C 1.702 176.933 175.328 -0.160 0.000 1.087 71 H CA 1.423 57.367 56.048 -0.173 0.000 1.319 71 H CB -0.030 29.639 29.762 -0.156 0.000 1.379 71 H HN -0.024 nan 8.280 nan 0.000 0.501 72 L N 0.231 121.225 121.223 -0.383 0.000 2.083 72 L HA 0.002 4.345 4.340 0.006 0.000 0.209 72 L C 2.766 179.486 176.870 -0.249 0.000 1.083 72 L CA 1.875 56.482 54.840 -0.388 0.000 0.752 72 L CB -1.464 40.325 42.059 -0.449 0.000 0.899 72 L HN 0.579 nan 8.230 nan 0.000 0.433 73 G N -1.339 107.325 108.800 -0.226 0.000 2.418 73 G HA2 -0.293 3.670 3.960 0.006 0.000 0.217 73 G HA3 -0.293 3.670 3.960 0.006 0.000 0.217 73 G C 1.921 176.901 174.900 0.134 0.000 1.158 73 G CA 0.756 45.854 45.100 -0.004 0.000 0.771 73 G HN 0.282 nan 8.290 nan 0.000 0.545 74 R N 0.159 120.738 120.500 0.132 0.000 2.066 74 R HA -0.078 4.265 4.340 0.006 0.000 0.232 74 R C 2.964 179.264 176.300 0.000 0.000 1.131 74 R CA 2.067 58.253 56.100 0.142 0.000 0.955 74 R CB -0.445 29.907 30.300 0.087 0.000 0.851 74 R HN 0.471 nan 8.270 nan 0.000 0.432 75 T N -1.741 112.739 114.554 -0.124 0.000 3.023 75 T HA -0.008 4.346 4.350 0.006 0.000 0.266 75 T C 1.364 176.035 174.700 -0.048 0.000 1.093 75 T CA 0.514 62.547 62.100 -0.113 0.000 1.129 75 T CB 0.144 68.877 68.868 -0.226 0.000 0.899 75 T HN 0.057 nan 8.240 nan 0.000 0.491 76 L N 1.113 122.308 121.223 -0.046 0.000 2.640 76 L HA 0.507 4.850 4.340 0.006 0.000 0.230 76 L C 1.688 178.564 176.870 0.009 0.000 1.123 76 L CA 0.283 55.114 54.840 -0.015 0.000 0.900 76 L CB -0.592 41.443 42.059 -0.041 0.000 1.146 76 L HN 0.609 nan 8.230 nan 0.000 0.484 77 G N 0.784 109.603 108.800 0.030 0.000 2.256 77 G HA2 -0.259 3.705 3.960 0.006 0.000 0.272 77 G HA3 -0.259 3.705 3.960 0.006 0.000 0.272 77 G C 0.273 175.207 174.900 0.057 0.000 1.076 77 G CA 0.372 45.501 45.100 0.048 0.000 0.882 77 G HN 0.332 nan 8.290 nan 0.000 0.497 78 L N -1.012 120.270 121.223 0.099 0.000 2.999 78 L HA 0.440 4.784 4.340 0.006 0.000 0.263 78 L C 0.169 177.143 176.870 0.173 0.000 1.320 78 L CA -0.695 54.196 54.840 0.084 0.000 0.913 78 L CB 0.366 42.481 42.059 0.092 0.000 1.296 78 L HN 0.162 nan 8.230 nan 0.000 0.546 79 Y N 1.131 121.474 120.300 0.072 0.000 2.685 79 Y HA 0.533 5.086 4.550 0.005 0.000 0.257 79 Y C 0.816 176.732 175.900 0.027 0.000 1.053 79 Y CA -0.523 57.645 58.100 0.112 0.000 1.106 79 Y CB 0.862 39.421 38.460 0.166 0.000 1.193 79 Y HN 0.375 nan 8.280 nan 0.000 0.602 80 G N 1.444 110.337 108.800 0.156 0.000 2.758 80 G HA2 -0.272 3.692 3.960 0.006 0.000 0.686 80 G HA3 -0.272 3.692 3.960 0.006 0.000 0.686 80 G C 0.589 175.525 174.900 0.059 0.000 1.389 80 G CA -0.156 44.996 45.100 0.087 0.000 0.845 80 G HN 0.466 nan 8.290 nan 0.000 0.572 81 K N -0.413 120.007 120.400 0.033 0.000 2.361 81 K HA 0.302 4.625 4.320 0.006 0.000 0.196 81 K C 0.519 177.127 176.600 0.014 0.000 1.039 81 K CA 1.443 57.742 56.287 0.021 0.000 1.001 81 K CB 0.228 32.738 32.500 0.017 0.000 0.795 81 K HN 0.870 nan 8.250 nan 0.000 0.495 82 D N -1.059 119.349 120.400 0.013 0.000 2.768 82 D HA -0.004 4.640 4.640 0.006 0.000 0.327 82 D C 0.350 176.647 176.300 -0.005 0.000 1.302 82 D CA -0.772 53.228 54.000 0.000 0.000 0.897 82 D CB 0.518 41.319 40.800 0.002 0.000 1.420 82 D HN -0.110 nan 8.370 nan 0.000 0.494 83 Q N -0.777 119.014 119.800 -0.015 0.000 2.124 83 Q HA -0.211 4.132 4.340 0.006 0.000 0.202 83 Q C 1.823 177.823 176.000 0.000 0.000 0.977 83 Q CA 1.741 57.532 55.803 -0.020 0.000 0.850 83 Q CB -0.016 28.708 28.738 -0.022 0.000 0.901 83 Q HN 0.592 nan 8.270 nan 0.000 0.429 84 Q N 0.965 120.768 119.800 0.005 0.000 2.050 84 Q HA -0.209 4.134 4.340 0.006 0.000 0.202 84 Q C 1.734 177.747 176.000 0.022 0.000 0.980 84 Q CA 1.400 57.210 55.803 0.011 0.000 0.840 84 Q CB 0.145 28.888 28.738 0.007 0.000 0.898 84 Q HN 0.372 nan 8.270 nan 0.000 0.424 85 E N -0.104 120.112 120.200 0.026 0.000 2.110 85 E HA -0.190 4.164 4.350 0.006 0.000 0.193 85 E C 1.946 178.591 176.600 0.075 0.000 0.988 85 E CA 0.803 57.226 56.400 0.038 0.000 0.804 85 E CB -0.139 29.582 29.700 0.036 0.000 0.745 85 E HN 0.491 nan 8.360 nan 0.000 0.458 86 A N 1.640 124.518 122.820 0.095 0.000 1.940 86 A HA -0.142 4.181 4.320 0.006 0.000 0.219 86 A C 2.401 180.109 177.584 0.207 0.000 1.176 86 A CA 1.761 53.916 52.037 0.197 0.000 0.631 86 A CB -0.533 18.462 19.000 -0.009 0.000 0.814 86 A HN 0.292 nan 8.150 nan 0.000 0.446 87 A N -0.342 122.538 122.820 0.101 0.000 1.930 87 A HA 0.022 4.346 4.320 0.006 0.000 0.217 87 A C 2.136 179.761 177.584 0.069 0.000 1.175 87 A CA 1.399 53.488 52.037 0.086 0.000 0.627 87 A CB -0.538 18.488 19.000 0.044 0.000 0.815 87 A HN 0.473 nan 8.150 nan 0.000 0.443 88 L N -0.625 120.625 121.223 0.044 0.000 2.093 88 L HA -0.121 4.222 4.340 0.006 0.000 0.208 88 L C 2.445 179.310 176.870 -0.009 0.000 1.085 88 L CA 0.740 55.587 54.840 0.012 0.000 0.755 88 L CB -0.548 41.511 42.059 0.001 0.000 0.904 88 L HN 0.218 nan 8.230 nan 0.000 0.435 89 V N -0.243 119.664 119.914 -0.011 0.000 2.343 89 V HA -0.282 3.842 4.120 0.006 0.000 0.247 89 V C 2.133 178.142 176.094 -0.142 0.000 1.051 89 V CA 1.820 64.028 62.300 -0.153 0.000 1.036 89 V CB -0.456 31.243 31.823 -0.207 0.000 0.654 89 V HN 0.422 nan 8.190 nan 0.000 0.451 90 D N -0.637 119.799 120.400 0.061 0.000 2.117 90 D HA -0.186 4.458 4.640 0.006 0.000 0.198 90 D C 2.071 178.414 176.300 0.072 0.000 0.982 90 D CA 1.500 55.583 54.000 0.138 0.000 0.828 90 D CB -0.224 40.703 40.800 0.212 0.000 0.967 90 D HN 0.378 nan 8.370 nan 0.000 0.464 91 M N 0.371 119.997 119.600 0.043 0.000 2.108 91 M HA -0.175 4.308 4.480 0.006 0.000 0.261 91 M C 1.925 178.240 176.300 0.024 0.000 1.066 91 M CA 1.226 56.540 55.300 0.024 0.000 1.107 91 M CB 0.102 32.702 32.600 0.001 0.000 1.356 91 M HN -0.146 nan 8.290 nan 0.000 0.406 92 V N 0.819 120.741 119.914 0.014 0.000 2.307 92 V HA -0.292 3.831 4.120 0.006 0.000 0.245 92 V C 2.240 178.394 176.094 0.099 0.000 1.045 92 V CA 2.169 64.514 62.300 0.075 0.000 1.024 92 V CB -1.173 30.660 31.823 0.017 0.000 0.651 92 V HN 0.621 nan 8.190 nan 0.000 0.449 93 N N 0.037 118.744 118.700 0.012 0.000 2.166 93 N HA -0.203 4.540 4.740 0.006 0.000 0.186 93 N C 1.496 177.065 175.510 0.099 0.000 1.019 93 N CA 1.668 54.750 53.050 0.053 0.000 0.856 93 N CB -0.045 38.517 38.487 0.125 0.000 0.993 93 N HN 0.456 nan 8.380 nan 0.000 0.426 94 D N -0.156 120.300 120.400 0.094 0.000 2.144 94 D HA -0.075 4.568 4.640 0.006 0.000 0.199 94 D C 1.798 178.157 176.300 0.097 0.000 0.984 94 D CA 1.015 55.066 54.000 0.085 0.000 0.834 94 D CB -0.715 40.125 40.800 0.065 0.000 0.955 94 D HN 0.392 nan 8.370 nan 0.000 0.465 95 G N 0.475 109.349 108.800 0.124 0.000 2.402 95 G HA2 -0.181 3.782 3.960 0.006 0.000 0.216 95 G HA3 -0.181 3.782 3.960 0.006 0.000 0.216 95 G C 1.851 176.936 174.900 0.309 0.000 1.162 95 G CA 0.629 45.836 45.100 0.178 0.000 0.777 95 G HN 0.227 nan 8.290 nan 0.000 0.539 96 V N 0.988 121.057 119.914 0.258 0.000 2.295 96 V HA -0.169 3.954 4.120 0.006 0.000 0.246 96 V C 2.680 178.826 176.094 0.087 0.000 1.049 96 V CA 2.348 64.693 62.300 0.074 0.000 1.024 96 V CB -0.316 31.475 31.823 -0.053 0.000 0.648 96 V HN 0.516 nan 8.190 nan 0.000 0.447 97 E N 0.659 120.915 120.200 0.094 0.000 2.085 97 E HA -0.246 4.107 4.350 0.006 0.000 0.194 97 E C 1.736 178.401 176.600 0.108 0.000 0.994 97 E CA 1.818 58.271 56.400 0.090 0.000 0.801 97 E CB -0.397 29.348 29.700 0.075 0.000 0.743 97 E HN 0.586 nan 8.360 nan 0.000 0.453 98 D N -0.417 120.049 120.400 0.110 0.000 2.104 98 D HA -0.150 4.494 4.640 0.006 0.000 0.194 98 D C 1.778 178.161 176.300 0.138 0.000 0.994 98 D CA 1.055 55.119 54.000 0.107 0.000 0.830 98 D CB -0.304 40.546 40.800 0.085 0.000 0.959 98 D HN 0.236 nan 8.370 nan 0.000 0.452 99 L N 0.612 121.929 121.223 0.157 0.000 2.156 99 L HA 0.013 4.357 4.340 0.006 0.000 0.208 99 L C 2.140 179.180 176.870 0.284 0.000 1.095 99 L CA 1.380 56.335 54.840 0.192 0.000 0.770 99 L CB -0.370 41.772 42.059 0.138 0.000 0.914 99 L HN -0.133 nan 8.230 nan 0.000 0.439 100 R N -1.408 119.226 120.500 0.223 0.000 2.081 100 R HA -0.182 4.161 4.340 0.006 0.000 0.235 100 R C 2.324 178.807 176.300 0.304 0.000 1.131 100 R CA 1.914 58.169 56.100 0.258 0.000 0.960 100 R CB -0.591 29.803 30.300 0.156 0.000 0.856 100 R HN 0.496 nan 8.270 nan 0.000 0.436 101 C N 0.683 120.117 119.300 0.223 0.000 2.425 101 C HA -0.034 4.429 4.460 0.006 0.000 0.277 101 C C 2.361 177.486 174.990 0.224 0.000 1.280 101 C CA 0.818 59.951 59.018 0.192 0.000 1.744 101 C CB -0.582 27.238 27.740 0.133 0.000 1.989 101 C HN 0.512 nan 8.230 nan 0.000 0.491 102 K N -0.476 120.088 120.400 0.274 0.000 2.097 102 K HA -0.162 4.162 4.320 0.006 0.000 0.205 102 K C 1.929 178.769 176.600 0.399 0.000 1.050 102 K CA 1.494 57.983 56.287 0.335 0.000 0.938 102 K CB -0.371 32.352 32.500 0.371 0.000 0.718 102 K HN 0.648 nan 8.250 nan 0.000 0.442 103 Y N 1.698 122.184 120.300 0.311 0.000 2.145 103 Y HA -0.182 4.372 4.550 0.007 0.000 0.286 103 Y C 1.833 177.747 175.900 0.024 0.000 1.145 103 Y CA 1.353 59.509 58.100 0.093 0.000 1.148 103 Y CB -0.133 38.425 38.460 0.164 0.000 0.981 103 Y HN -0.081 nan 8.280 nan 0.000 0.507 104 I N -0.789 119.904 120.570 0.205 0.000 2.226 104 I HA -0.315 3.858 4.170 0.006 0.000 0.245 104 I C 2.784 178.992 176.117 0.152 0.000 1.100 104 I CA 1.616 63.034 61.300 0.196 0.000 1.374 104 I CB -0.611 37.560 38.000 0.284 0.000 1.057 104 I HN 0.258 nan 8.210 nan 0.000 0.413 105 S N 0.977 116.746 115.700 0.115 0.000 2.368 105 S HA -0.204 4.269 4.470 0.006 0.000 0.225 105 S C 2.010 176.622 174.600 0.020 0.000 1.030 105 S CA 1.545 59.800 58.200 0.093 0.000 0.999 105 S CB -0.340 62.921 63.200 0.103 0.000 0.844 105 S HN 0.350 nan 8.310 nan 0.000 0.459 106 L N 1.970 123.138 121.223 -0.092 0.000 1.976 106 L HA -0.033 4.311 4.340 0.006 0.000 0.209 106 L C 2.094 178.845 176.870 -0.198 0.000 1.071 106 L CA 1.845 56.559 54.840 -0.210 0.000 0.746 106 L CB -0.790 40.954 42.059 -0.524 0.000 0.890 106 L HN 0.293 nan 8.230 nan 0.000 0.432 107 I N -0.748 119.614 120.570 -0.347 0.000 2.151 107 I HA -0.343 3.831 4.170 0.006 0.000 0.243 107 I C 2.396 178.282 176.117 -0.386 0.000 1.080 107 I CA 1.988 63.053 61.300 -0.390 0.000 1.339 107 I CB -1.351 36.215 38.000 -0.723 0.000 1.039 107 I HN 0.369 nan 8.210 nan 0.000 0.409 108 Y N -0.403 119.839 120.300 -0.096 0.000 2.497 108 Y HA 0.048 4.602 4.550 0.007 0.000 0.265 108 Y C 2.521 178.401 175.900 -0.033 0.000 1.111 108 Y CA 0.543 58.606 58.100 -0.061 0.000 1.288 108 Y CB -0.245 38.183 38.460 -0.053 0.000 1.082 108 Y HN 0.006 nan 8.280 nan 0.000 0.536 109 T N -0.228 114.388 114.554 0.104 0.000 3.033 109 T HA 0.037 4.390 4.350 0.006 0.000 0.248 109 T C 0.259 174.983 174.700 0.041 0.000 1.040 109 T CA 0.819 62.960 62.100 0.069 0.000 1.133 109 T CB -0.198 68.709 68.868 0.064 0.000 0.895 109 T HN 0.541 nan 8.240 nan 0.000 0.465 110 N N -0.335 118.380 118.700 0.025 0.000 2.926 110 N HA 0.134 4.878 4.740 0.006 0.000 0.201 110 N C 0.049 175.562 175.510 0.005 0.000 1.419 110 N CA -0.380 52.684 53.050 0.022 0.000 0.838 110 N CB -0.404 38.093 38.487 0.017 0.000 1.534 110 N HN 0.002 nan 8.380 nan 0.000 0.569 111 Y N 1.504 121.738 120.300 -0.109 0.000 2.070 111 Y HA -0.171 4.382 4.550 0.004 0.000 0.279 111 Y C 1.893 177.740 175.900 -0.089 0.000 1.134 111 Y CA 2.015 60.029 58.100 -0.142 0.000 1.113 111 Y CB 0.132 38.485 38.460 -0.177 0.000 0.981 111 Y HN 0.384 nan 8.280 nan 0.000 0.487 112 E N 0.384 120.701 120.200 0.195 0.000 2.033 112 E HA -0.254 4.100 4.350 0.006 0.000 0.199 112 E C 2.320 178.925 176.600 0.010 0.000 1.011 112 E CA 1.910 58.378 56.400 0.113 0.000 0.815 112 E CB -0.818 28.939 29.700 0.095 0.000 0.755 112 E HN 0.555 nan 8.360 nan 0.000 0.451 113 A N -0.070 122.754 122.820 0.007 0.000 1.968 113 A HA 0.070 4.394 4.320 0.006 0.000 0.217 113 A C 2.265 179.838 177.584 -0.019 0.000 1.169 113 A CA 1.494 53.529 52.037 -0.003 0.000 0.638 113 A CB -0.595 18.410 19.000 0.009 0.000 0.812 113 A HN 0.321 nan 8.150 nan 0.000 0.446 114 G N -1.018 107.757 108.800 -0.040 0.000 2.986 114 G HA2 0.031 3.994 3.960 0.006 0.000 0.213 114 G HA3 0.031 3.994 3.960 0.006 0.000 0.213 114 G C 1.347 176.210 174.900 -0.061 0.000 1.156 114 G CA 0.640 45.722 45.100 -0.031 0.000 0.763 114 G HN 0.510 nan 8.290 nan 0.000 0.547 115 K N 0.740 121.027 120.400 -0.189 0.000 2.032 115 K HA -0.151 4.173 4.320 0.006 0.000 0.209 115 K C 1.821 178.387 176.600 -0.058 0.000 1.048 115 K CA 1.768 57.901 56.287 -0.257 0.000 0.927 115 K CB -0.023 32.186 32.500 -0.485 0.000 0.712 115 K HN 0.076 nan 8.250 nan 0.000 0.441 116 D N 0.890 121.268 120.400 -0.036 0.000 2.104 116 D HA -0.158 4.485 4.640 0.006 0.000 0.194 116 D C 1.623 177.947 176.300 0.040 0.000 0.994 116 D CA 1.259 55.264 54.000 0.008 0.000 0.830 116 D CB -0.402 40.400 40.800 0.003 0.000 0.959 116 D HN 0.255 nan 8.370 nan 0.000 0.452 117 D N -0.683 119.743 120.400 0.043 0.000 2.144 117 D HA -0.154 4.490 4.640 0.006 0.000 0.199 117 D C 1.911 178.257 176.300 0.076 0.000 0.984 117 D CA 0.556 54.585 54.000 0.049 0.000 0.834 117 D CB -0.425 40.401 40.800 0.044 0.000 0.955 117 D HN 0.276 nan 8.370 nan 0.000 0.465 118 Y N 1.262 121.554 120.300 -0.014 0.000 2.145 118 Y HA -0.224 4.329 4.550 0.005 0.000 0.286 118 Y C 2.203 178.128 175.900 0.041 0.000 1.145 118 Y CA 1.215 59.322 58.100 0.013 0.000 1.148 118 Y CB -0.246 38.207 38.460 -0.012 0.000 0.981 118 Y HN -0.195 nan 8.280 nan 0.000 0.507 119 V N 0.491 120.550 119.914 0.241 0.000 2.427 119 V HA -0.288 3.836 4.120 0.006 0.000 0.248 119 V C 2.114 178.254 176.094 0.076 0.000 1.051 119 V CA 2.181 64.587 62.300 0.176 0.000 1.048 119 V CB -0.549 31.358 31.823 0.141 0.000 0.666 119 V HN 0.336 nan 8.190 nan 0.000 0.456 120 K N 0.520 120.948 120.400 0.047 0.000 2.148 120 K HA -0.050 4.273 4.320 0.006 0.000 0.204 120 K C 2.169 178.769 176.600 -0.000 0.000 1.050 120 K CA 1.408 57.710 56.287 0.024 0.000 0.942 120 K CB -0.320 32.191 32.500 0.018 0.000 0.724 120 K HN 0.476 nan 8.250 nan 0.000 0.446 121 A N 1.181 123.976 122.820 -0.042 0.000 2.119 121 A HA -0.002 4.321 4.320 0.006 0.000 0.216 121 A C 1.954 179.469 177.584 -0.116 0.000 1.152 121 A CA 0.438 52.422 52.037 -0.088 0.000 0.708 121 A CB -0.370 18.547 19.000 -0.139 0.000 0.805 121 A HN 0.175 nan 8.150 nan 0.000 0.460 122 L N -0.054 121.101 121.223 -0.113 0.000 1.997 122 L HA -0.175 4.169 4.340 0.006 0.000 0.216 122 L C -0.480 176.386 176.870 -0.007 0.000 1.074 122 L CA 2.224 57.014 54.840 -0.083 0.000 0.763 122 L CB -1.230 40.858 42.059 0.049 0.000 0.890 122 L HN 0.242 nan 8.230 nan 0.000 0.434 123 P HA -0.177 nan 4.420 nan 0.000 0.216 123 P C 1.403 178.781 177.300 0.131 0.000 1.154 123 P CA 1.904 65.144 63.100 0.233 0.000 0.865 123 P CB -0.292 31.539 31.700 0.219 0.000 0.789 124 G N -0.687 108.138 108.800 0.041 0.000 2.443 124 G HA2 -0.223 3.741 3.960 0.006 0.000 0.219 124 G HA3 -0.223 3.741 3.960 0.006 0.000 0.219 124 G C 1.507 176.366 174.900 -0.069 0.000 1.131 124 G CA 0.482 45.578 45.100 -0.008 0.000 0.775 124 G HN 0.240 nan 8.290 nan 0.000 0.547 125 Q N -0.240 119.507 119.800 -0.089 0.000 2.269 125 Q HA 0.211 4.554 4.340 0.006 0.000 0.201 125 Q C 2.582 178.529 176.000 -0.088 0.000 0.946 125 Q CA 0.396 56.139 55.803 -0.100 0.000 0.877 125 Q CB -0.011 28.654 28.738 -0.121 0.000 0.963 125 Q HN 0.490 nan 8.270 nan 0.000 0.472 126 L N -0.036 121.090 121.223 -0.161 0.000 2.307 126 L HA -0.003 4.340 4.340 0.006 0.000 0.211 126 L C 2.292 178.897 176.870 -0.441 0.000 1.099 126 L CA 0.373 55.057 54.840 -0.260 0.000 0.816 126 L CB -0.180 41.564 42.059 -0.524 0.000 0.952 126 L HN 0.098 nan 8.230 nan 0.000 0.455 127 K N 0.463 120.614 120.400 -0.415 0.000 2.089 127 K HA -0.213 4.110 4.320 0.006 0.000 0.210 127 K C -0.484 175.964 176.600 -0.252 0.000 1.048 127 K CA 1.913 58.043 56.287 -0.261 0.000 0.926 127 K CB -0.918 31.564 32.500 -0.029 0.000 0.714 127 K HN 0.236 nan 8.250 nan 0.000 0.448 128 P HA -0.151 nan 4.420 nan 0.000 0.216 128 P C 0.827 177.823 177.300 -0.506 0.000 1.150 128 P CA 1.316 64.138 63.100 -0.463 0.000 0.837 128 P CB -0.018 31.293 31.700 -0.648 0.000 0.786 129 F N -0.304 119.508 119.950 -0.229 0.000 2.259 129 F HA -0.054 4.476 4.527 0.005 0.000 0.298 129 F C 2.431 178.078 175.800 -0.255 0.000 1.088 129 F CA 0.974 58.825 58.000 -0.248 0.000 1.358 129 F CB -1.100 37.732 39.000 -0.280 0.000 1.040 129 F HN -0.047 nan 8.300 nan 0.000 0.505 130 E N 0.307 120.436 120.200 -0.118 0.000 2.072 130 E HA -0.135 4.218 4.350 0.006 0.000 0.191 130 E C 2.044 178.612 176.600 -0.054 0.000 0.985 130 E CA 1.886 58.240 56.400 -0.077 0.000 0.801 130 E CB -0.432 29.264 29.700 -0.008 0.000 0.750 130 E HN 0.199 nan 8.360 nan 0.000 0.452 131 T N 0.865 115.371 114.554 -0.081 0.000 2.708 131 T HA -0.094 4.259 4.350 0.006 0.000 0.266 131 T C 1.792 176.443 174.700 -0.081 0.000 1.037 131 T CA 1.298 63.355 62.100 -0.071 0.000 1.146 131 T CB -0.272 68.540 68.868 -0.093 0.000 0.865 131 T HN 0.122 nan 8.240 nan 0.000 0.435 132 L N 0.389 121.547 121.223 -0.109 0.000 2.042 132 L HA -0.092 4.251 4.340 0.006 0.000 0.210 132 L C 2.510 179.333 176.870 -0.079 0.000 1.076 132 L CA 1.225 56.009 54.840 -0.092 0.000 0.749 132 L CB -0.577 41.426 42.059 -0.094 0.000 0.893 132 L HN 0.260 nan 8.230 nan 0.000 0.432 133 L N -0.512 120.652 121.223 -0.099 0.000 2.046 133 L HA -0.213 4.131 4.340 0.006 0.000 0.208 133 L C 2.893 179.728 176.870 -0.058 0.000 1.077 133 L CA 1.601 56.380 54.840 -0.102 0.000 0.747 133 L CB -0.586 41.385 42.059 -0.146 0.000 0.896 133 L HN 0.420 nan 8.230 nan 0.000 0.432 134 S N -0.665 115.009 115.700 -0.044 0.000 2.419 134 S HA -0.255 4.219 4.470 0.006 0.000 0.235 134 S C 1.692 176.277 174.600 -0.026 0.000 1.019 134 S CA 1.138 59.322 58.200 -0.026 0.000 0.982 134 S CB -0.317 62.874 63.200 -0.015 0.000 0.789 134 S HN 0.542 nan 8.310 nan 0.000 0.490 135 Q N 0.907 120.688 119.800 -0.033 0.000 2.360 135 Q HA 0.267 4.610 4.340 0.006 0.000 0.202 135 Q C 0.235 176.222 176.000 -0.022 0.000 0.915 135 Q CA -0.013 55.773 55.803 -0.027 0.000 0.943 135 Q CB 0.032 28.751 28.738 -0.032 0.000 1.064 135 Q HN 0.677 nan 8.270 nan 0.000 0.511 136 N N 0.990 119.676 118.700 -0.023 0.000 2.696 136 N HA 0.058 4.801 4.740 0.006 0.000 0.246 136 N C -0.935 174.568 175.510 -0.011 0.000 1.057 136 N CA 0.010 53.053 53.050 -0.012 0.000 0.867 136 N CB 0.370 38.852 38.487 -0.008 0.000 1.141 136 N HN 0.046 nan 8.380 nan 0.000 0.517 137 Q N 1.627 121.422 119.800 -0.008 0.000 2.457 137 Q HA -0.205 4.138 4.340 0.006 0.000 0.283 137 Q C 0.748 176.738 176.000 -0.018 0.000 1.234 137 Q CA 0.755 56.552 55.803 -0.010 0.000 0.877 137 Q CB -1.602 27.131 28.738 -0.008 0.000 1.250 137 Q HN 1.010 nan 8.270 nan 0.000 0.481 138 G N -1.557 107.233 108.800 -0.017 0.000 2.203 138 G HA2 -0.175 3.789 3.960 0.006 0.000 0.263 138 G HA3 -0.175 3.789 3.960 0.006 0.000 0.263 138 G C 0.762 175.650 174.900 -0.021 0.000 1.012 138 G CA 0.772 45.861 45.100 -0.017 0.000 0.749 138 G HN 1.666 nan 8.290 nan 0.000 0.512 139 G N -1.002 107.780 108.800 -0.029 0.000 2.160 139 G HA2 -0.302 3.661 3.960 0.006 0.000 0.251 139 G HA3 -0.302 3.661 3.960 0.006 0.000 0.251 139 G C 1.066 175.947 174.900 -0.032 0.000 1.008 139 G CA 1.299 46.378 45.100 -0.035 0.000 0.724 139 G HN 0.838 nan 8.290 nan 0.000 0.514 140 K N -0.159 120.211 120.400 -0.049 0.000 2.400 140 K HA 0.072 4.396 4.320 0.006 0.000 0.194 140 K C 2.147 178.652 176.600 -0.157 0.000 1.033 140 K CA 1.542 57.784 56.287 -0.075 0.000 1.021 140 K CB 0.145 32.610 32.500 -0.058 0.000 0.808 140 K HN 0.706 nan 8.250 nan 0.000 0.505 141 T N -1.859 112.582 114.554 -0.187 0.000 2.818 141 T HA 0.314 4.667 4.350 0.006 0.000 0.177 141 T C 0.512 174.808 174.700 -0.672 0.000 0.760 141 T CA -0.303 61.535 62.100 -0.436 0.000 1.490 141 T CB -0.120 68.635 68.868 -0.187 0.000 2.555 141 T HN -0.111 nan 8.240 nan 0.000 0.410 142 F N -0.775 119.215 119.950 0.065 0.000 2.712 142 F HA 0.655 5.185 4.527 0.006 0.000 0.367 142 F C 1.207 177.037 175.800 0.050 0.000 1.132 142 F CA -1.437 56.631 58.000 0.114 0.000 1.066 142 F CB 0.690 39.704 39.000 0.023 0.000 1.416 142 F HN 0.144 nan 8.300 nan 0.000 0.515 143 I N 0.429 121.143 120.570 0.240 0.000 2.394 143 I HA 0.015 4.188 4.170 0.006 0.000 0.251 143 I C -0.005 176.120 176.117 0.012 0.000 1.136 143 I CA 1.301 62.601 61.300 -0.001 0.000 1.425 143 I CB -0.008 37.958 38.000 -0.056 0.000 1.079 143 I HN 0.091 nan 8.210 nan 0.000 0.425 144 V N 0.683 120.628 119.914 0.050 0.000 2.612 144 V HA 0.700 4.823 4.120 0.006 0.000 0.301 144 V C 0.263 176.392 176.094 0.059 0.000 1.059 144 V CA -0.312 62.002 62.300 0.023 0.000 0.886 144 V CB 0.653 32.462 31.823 -0.024 0.000 1.007 144 V HN 0.582 nan 8.190 nan 0.000 0.426 145 G N 4.802 113.639 108.800 0.062 0.000 2.645 145 G HA2 -0.177 3.787 3.960 0.006 0.000 0.239 145 G HA3 -0.177 3.787 3.960 0.006 0.000 0.239 145 G C 0.062 175.055 174.900 0.155 0.000 1.331 145 G CA 0.405 45.551 45.100 0.077 0.000 0.890 145 G HN 1.134 nan 8.290 nan 0.000 0.572 146 D N -0.111 120.383 120.400 0.156 0.000 2.462 146 D HA 0.204 4.847 4.640 0.006 0.000 0.221 146 D C 0.846 177.337 176.300 0.318 0.000 1.173 146 D CA 0.817 54.971 54.000 0.257 0.000 0.831 146 D CB -0.039 40.846 40.800 0.143 0.000 1.001 146 D HN 1.030 nan 8.370 nan 0.000 0.499 147 Q N -0.409 119.438 119.800 0.078 0.000 2.394 147 Q HA 0.462 4.805 4.340 0.006 0.000 0.273 147 Q C -0.641 174.860 176.000 -0.833 0.000 1.089 147 Q CA -1.121 54.513 55.803 -0.281 0.000 0.812 147 Q CB 2.135 30.790 28.738 -0.139 0.000 1.353 147 Q HN 0.090 nan 8.270 nan 0.000 0.438 148 I N 2.316 122.054 120.570 -1.386 0.000 2.754 148 I HA 0.136 4.309 4.170 0.006 0.000 0.285 148 I C -0.327 175.487 176.117 -0.506 0.000 1.166 148 I CA 0.430 60.976 61.300 -1.256 0.000 1.417 148 I CB 0.803 38.203 38.000 -1.000 0.000 1.382 148 I HN 0.957 nan 8.210 nan 0.000 0.588 149 S N 5.050 120.523 115.700 -0.377 0.000 2.704 149 S HA 0.360 4.833 4.470 0.006 0.000 0.296 149 S C 0.530 175.039 174.600 -0.153 0.000 1.138 149 S CA -0.660 57.400 58.200 -0.234 0.000 0.875 149 S CB 1.141 64.148 63.200 -0.321 0.000 1.151 149 S HN 0.642 nan 8.310 nan 0.000 0.500 150 F N 0.093 119.988 119.950 -0.091 0.000 2.269 150 F HA 0.247 4.777 4.527 0.006 0.000 0.301 150 F C 2.164 177.945 175.800 -0.031 0.000 1.082 150 F CA 0.686 58.676 58.000 -0.017 0.000 1.360 150 F CB -1.046 37.839 39.000 -0.192 0.000 1.041 150 F HN 0.633 nan 8.300 nan 0.000 0.512 151 A N 0.598 122.960 122.820 -0.762 0.000 2.015 151 A HA -0.146 4.177 4.320 0.006 0.000 0.219 151 A C 2.014 179.487 177.584 -0.185 0.000 1.163 151 A CA 1.677 53.435 52.037 -0.465 0.000 0.646 151 A CB -0.913 17.750 19.000 -0.561 0.000 0.806 151 A HN 0.472 nan 8.150 nan 0.000 0.448 152 D N -1.078 119.209 120.400 -0.189 0.000 2.097 152 D HA -0.152 4.492 4.640 0.006 0.000 0.197 152 D C 1.628 177.838 176.300 -0.150 0.000 0.984 152 D CA 1.471 55.402 54.000 -0.116 0.000 0.826 152 D CB -0.253 40.398 40.800 -0.249 0.000 0.973 152 D HN 0.612 nan 8.370 nan 0.000 0.460 153 Y N 1.293 121.567 120.300 -0.044 0.000 2.200 153 Y HA -0.101 4.452 4.550 0.005 0.000 0.290 153 Y C 2.236 178.113 175.900 -0.038 0.000 1.137 153 Y CA 0.855 58.924 58.100 -0.051 0.000 1.163 153 Y CB -0.689 37.723 38.460 -0.080 0.000 0.988 153 Y HN 0.017 nan 8.280 nan 0.000 0.518 154 N N 0.023 118.791 118.700 0.112 0.000 2.106 154 N HA -0.192 4.552 4.740 0.006 0.000 0.188 154 N C 1.885 177.380 175.510 -0.024 0.000 1.029 154 N CA 0.891 53.967 53.050 0.045 0.000 0.848 154 N CB -0.174 38.343 38.487 0.052 0.000 1.007 154 N HN 0.209 nan 8.380 nan 0.000 0.423 155 L N 1.230 122.412 121.223 -0.068 0.000 2.046 155 L HA -0.074 4.269 4.340 0.006 0.000 0.208 155 L C 2.097 178.932 176.870 -0.058 0.000 1.077 155 L CA 1.218 55.959 54.840 -0.165 0.000 0.747 155 L CB -0.902 41.038 42.059 -0.198 0.000 0.896 155 L HN 0.245 nan 8.230 nan 0.000 0.432 156 L N -0.030 121.214 121.223 0.035 0.000 2.012 156 L HA -0.247 4.096 4.340 0.006 0.000 0.210 156 L C 2.183 179.071 176.870 0.030 0.000 1.073 156 L CA 2.403 57.263 54.840 0.034 0.000 0.748 156 L CB -1.078 40.957 42.059 -0.040 0.000 0.891 156 L HN 0.539 nan 8.230 nan 0.000 0.431 157 D N -1.052 119.373 120.400 0.042 0.000 2.104 157 D HA -0.258 4.385 4.640 0.006 0.000 0.194 157 D C 2.180 178.489 176.300 0.014 0.000 0.994 157 D CA 1.586 55.621 54.000 0.059 0.000 0.830 157 D CB -0.211 40.633 40.800 0.073 0.000 0.959 157 D HN 0.322 nan 8.370 nan 0.000 0.452 158 L N 0.095 121.301 121.223 -0.027 0.000 2.042 158 L HA -0.116 4.227 4.340 0.006 0.000 0.210 158 L C 2.158 179.057 176.870 0.050 0.000 1.076 158 L CA 1.529 56.351 54.840 -0.031 0.000 0.749 158 L CB -0.409 41.573 42.059 -0.129 0.000 0.893 158 L HN 0.211 nan 8.230 nan 0.000 0.432 159 L N -1.545 119.670 121.223 -0.013 0.000 2.056 159 L HA -0.217 4.126 4.340 0.006 0.000 0.207 159 L C 2.512 179.432 176.870 0.083 0.000 1.078 159 L CA 1.147 56.003 54.840 0.026 0.000 0.749 159 L CB -0.635 41.434 42.059 0.016 0.000 0.901 159 L HN 0.292 nan 8.230 nan 0.000 0.433 160 L N 0.357 121.620 121.223 0.067 0.000 2.012 160 L HA -0.234 4.110 4.340 0.006 0.000 0.210 160 L C 2.602 179.513 176.870 0.068 0.000 1.073 160 L CA 1.633 56.521 54.840 0.081 0.000 0.748 160 L CB -0.552 41.569 42.059 0.104 0.000 0.891 160 L HN 0.364 nan 8.230 nan 0.000 0.431 161 I N -3.523 117.053 120.570 0.010 0.000 2.676 161 I HA -0.227 3.947 4.170 0.006 0.000 0.259 161 I C 2.081 178.131 176.117 -0.112 0.000 1.194 161 I CA 1.422 62.669 61.300 -0.088 0.000 1.473 161 I CB -0.618 37.200 38.000 -0.303 0.000 1.096 161 I HN 0.210 nan 8.210 nan 0.000 0.443 162 H N 1.214 120.264 119.070 -0.033 0.000 2.502 162 H HA 0.074 4.633 4.556 0.005 0.000 0.283 162 H C 2.081 177.469 175.328 0.100 0.000 1.015 162 H CA 1.041 57.130 56.048 0.070 0.000 1.298 162 H CB 0.151 29.955 29.762 0.070 0.000 1.411 162 H HN 0.383 nan 8.280 nan 0.000 0.556 163 E N 0.089 120.388 120.200 0.166 0.000 2.106 163 E HA -0.110 4.244 4.350 0.006 0.000 0.192 163 E C 2.128 178.793 176.600 0.109 0.000 0.984 163 E CA 0.927 57.406 56.400 0.132 0.000 0.806 163 E CB 0.110 29.875 29.700 0.107 0.000 0.750 163 E HN 0.287 nan 8.360 nan 0.000 0.458 164 V N 1.395 121.365 119.914 0.093 0.000 2.379 164 V HA -0.215 3.908 4.120 0.006 0.000 0.245 164 V C 2.374 178.525 176.094 0.096 0.000 1.044 164 V CA 1.150 63.499 62.300 0.081 0.000 1.036 164 V CB -0.339 31.525 31.823 0.068 0.000 0.664 164 V HN 0.175 nan 8.190 nan 0.000 0.453 165 L N 0.516 121.805 121.223 0.110 0.000 2.056 165 L HA 0.180 4.523 4.340 0.006 0.000 0.207 165 L C 1.300 178.243 176.870 0.122 0.000 1.078 165 L CA 2.084 56.997 54.840 0.122 0.000 0.749 165 L CB -0.299 41.831 42.059 0.118 0.000 0.901 165 L HN 0.219 nan 8.230 nan 0.000 0.433 166 A N -0.231 122.679 122.820 0.149 0.000 3.030 166 A HA 0.588 4.911 4.320 0.006 0.000 0.335 166 A C -2.548 175.112 177.584 0.128 0.000 1.089 166 A CA -1.266 50.857 52.037 0.143 0.000 0.807 166 A CB -0.357 18.757 19.000 0.190 0.000 1.099 166 A HN 0.088 nan 8.150 nan 0.000 0.474 167 P HA 0.197 nan 4.420 nan 0.000 0.261 167 P C 1.232 178.582 177.300 0.084 0.000 1.173 167 P CA 2.327 65.479 63.100 0.086 0.000 0.760 167 P CB 0.634 32.374 31.700 0.067 0.000 0.783 168 G N 2.430 111.281 108.800 0.085 0.000 2.176 168 G HA2 -0.374 3.589 3.960 0.006 0.000 0.253 168 G HA3 -0.374 3.589 3.960 0.006 0.000 0.253 168 G C 1.119 176.079 174.900 0.100 0.000 0.979 168 G CA 0.178 45.325 45.100 0.078 0.000 0.641 168 G HN 0.707 nan 8.290 nan 0.000 0.530 169 C N -0.998 118.383 119.300 0.135 0.000 2.422 169 C HA 0.372 4.836 4.460 0.006 0.000 0.286 169 C C 2.251 177.394 174.990 0.256 0.000 1.412 169 C CA 1.101 60.227 59.018 0.181 0.000 1.786 169 C CB -0.930 26.931 27.740 0.202 0.000 1.835 169 C HN 0.285 nan 8.230 nan 0.000 0.533 170 L N 1.020 122.372 121.223 0.216 0.000 2.607 170 L HA 0.195 4.538 4.340 0.006 0.000 0.228 170 L C 1.808 178.792 176.870 0.191 0.000 1.123 170 L CA 1.134 56.142 54.840 0.279 0.000 0.890 170 L CB -0.759 41.413 42.059 0.188 0.000 1.103 170 L HN 0.195 nan 8.230 nan 0.000 0.468 171 D N 0.375 120.830 120.400 0.091 0.000 2.149 171 D HA -0.131 4.513 4.640 0.006 0.000 0.198 171 D C 2.103 178.356 176.300 -0.078 0.000 0.990 171 D CA 1.409 55.418 54.000 0.015 0.000 0.839 171 D CB 0.146 40.947 40.800 0.002 0.000 0.948 171 D HN 0.292 nan 8.370 nan 0.000 0.460 172 A N -0.476 122.207 122.820 -0.228 0.000 2.206 172 A HA 0.036 4.359 4.320 0.006 0.000 0.211 172 A C 0.142 177.302 177.584 -0.707 0.000 1.158 172 A CA 0.145 51.872 52.037 -0.516 0.000 0.761 172 A CB -0.301 18.250 19.000 -0.749 0.000 0.801 172 A HN 0.070 nan 8.150 nan 0.000 0.473 173 F N -0.006 119.951 119.950 0.010 0.000 2.451 173 F HA 0.329 4.860 4.527 0.006 0.000 0.367 173 F C -1.640 174.166 175.800 0.010 0.000 1.100 173 F CA -2.537 55.467 58.000 0.007 0.000 1.171 173 F CB 1.310 40.316 39.000 0.010 0.000 1.405 173 F HN -0.008 nan 8.300 nan 0.000 0.482 174 P HA -0.211 nan 4.420 nan 0.000 0.216 174 P C 1.735 179.087 177.300 0.086 0.000 1.153 174 P CA 1.281 64.425 63.100 0.074 0.000 0.858 174 P CB 0.636 32.358 31.700 0.036 0.000 0.789 175 L N -0.954 120.323 121.223 0.091 0.000 2.027 175 L HA -0.085 4.259 4.340 0.006 0.000 0.206 175 L C 2.856 179.774 176.870 0.079 0.000 1.074 175 L CA 1.541 56.418 54.840 0.062 0.000 0.745 175 L CB -1.866 40.208 42.059 0.026 0.000 0.898 175 L HN -0.104 nan 8.230 nan 0.000 0.433 176 L N -1.620 119.656 121.223 0.088 0.000 2.083 176 L HA -0.207 4.137 4.340 0.006 0.000 0.209 176 L C 2.515 179.485 176.870 0.166 0.000 1.083 176 L CA 0.987 55.878 54.840 0.085 0.000 0.752 176 L CB -0.499 41.582 42.059 0.036 0.000 0.899 176 L HN 0.223 nan 8.230 nan 0.000 0.433 177 S N -0.056 115.733 115.700 0.148 0.000 2.348 177 S HA -0.182 4.291 4.470 0.006 0.000 0.221 177 S C 2.187 176.846 174.600 0.098 0.000 1.033 177 S CA 1.303 59.575 58.200 0.119 0.000 1.010 177 S CB -0.317 62.942 63.200 0.099 0.000 0.891 177 S HN 0.505 nan 8.310 nan 0.000 0.442 178 A N 0.368 123.243 122.820 0.091 0.000 1.933 178 A HA -0.127 4.197 4.320 0.006 0.000 0.218 178 A C 1.954 179.583 177.584 0.075 0.000 1.175 178 A CA 1.635 53.709 52.037 0.062 0.000 0.628 178 A CB -0.923 18.105 19.000 0.047 0.000 0.814 178 A HN 0.619 nan 8.150 nan 0.000 0.444 179 Y N 0.550 120.828 120.300 -0.036 0.000 2.145 179 Y HA -0.182 4.372 4.550 0.005 0.000 0.286 179 Y C 2.305 178.175 175.900 -0.051 0.000 1.145 179 Y CA 2.015 60.078 58.100 -0.062 0.000 1.148 179 Y CB -0.395 38.031 38.460 -0.057 0.000 0.981 179 Y HN 0.060 nan 8.280 nan 0.000 0.507 180 V N 0.351 120.303 119.914 0.063 0.000 2.255 180 V HA -0.298 3.825 4.120 0.006 0.000 0.247 180 V C 2.647 178.692 176.094 -0.082 0.000 1.051 180 V CA 2.082 64.356 62.300 -0.044 0.000 1.018 180 V CB -1.615 30.240 31.823 0.054 0.000 0.641 180 V HN 0.648 nan 8.190 nan 0.000 0.445 181 G N -0.595 108.187 108.800 -0.031 0.000 2.440 181 G HA2 -0.316 3.647 3.960 0.006 0.000 0.218 181 G HA3 -0.316 3.647 3.960 0.006 0.000 0.218 181 G C 1.725 176.584 174.900 -0.068 0.000 1.154 181 G CA 1.063 46.143 45.100 -0.034 0.000 0.767 181 G HN 0.429 nan 8.290 nan 0.000 0.552 182 R N -0.588 119.854 120.500 -0.097 0.000 2.070 182 R HA -0.011 4.332 4.340 0.006 0.000 0.233 182 R C 2.502 178.708 176.300 -0.158 0.000 1.137 182 R CA 1.197 57.222 56.100 -0.124 0.000 0.945 182 R CB -0.399 29.812 30.300 -0.148 0.000 0.845 182 R HN 0.303 nan 8.270 nan 0.000 0.430 183 L N 0.691 121.758 121.223 -0.261 0.000 2.083 183 L HA -0.072 4.271 4.340 0.006 0.000 0.209 183 L C 2.361 179.152 176.870 -0.131 0.000 1.083 183 L CA 1.604 56.296 54.840 -0.247 0.000 0.752 183 L CB -0.569 41.215 42.059 -0.458 0.000 0.899 183 L HN 0.121 nan 8.230 nan 0.000 0.433 184 S N -0.755 114.875 115.700 -0.117 0.000 2.442 184 S HA -0.084 4.389 4.470 0.006 0.000 0.236 184 S C 1.970 176.549 174.600 -0.035 0.000 1.007 184 S CA 0.885 59.048 58.200 -0.061 0.000 0.965 184 S CB -0.262 62.908 63.200 -0.050 0.000 0.773 184 S HN 0.492 nan 8.310 nan 0.000 0.504 185 A N 1.162 123.958 122.820 -0.041 0.000 2.169 185 A HA 0.153 4.477 4.320 0.006 0.000 0.212 185 A C 0.922 178.503 177.584 -0.006 0.000 1.153 185 A CA -0.066 51.959 52.037 -0.021 0.000 0.756 185 A CB -0.098 18.886 19.000 -0.027 0.000 0.813 185 A HN 0.344 nan 8.150 nan 0.000 0.471 186 R N 0.617 121.115 120.500 -0.003 0.000 2.480 186 R HA 0.100 4.443 4.340 0.006 0.000 0.303 186 R C -1.735 174.586 176.300 0.035 0.000 0.985 186 R CA -1.071 55.043 56.100 0.023 0.000 1.051 186 R CB 0.039 30.363 30.300 0.040 0.000 0.935 186 R HN 0.166 nan 8.270 nan 0.000 0.410 187 P HA -0.316 nan 4.420 nan 0.000 0.219 187 P C 0.522 177.856 177.300 0.056 0.000 1.159 187 P CA 1.686 64.810 63.100 0.040 0.000 0.944 187 P CB 0.170 31.892 31.700 0.037 0.000 0.792 188 K N -1.033 119.407 120.400 0.066 0.000 2.097 188 K HA -0.109 4.214 4.320 0.006 0.000 0.206 188 K C 2.229 178.899 176.600 0.116 0.000 1.049 188 K CA 1.025 57.363 56.287 0.085 0.000 0.933 188 K CB -0.777 31.768 32.500 0.074 0.000 0.717 188 K HN 0.141 nan 8.250 nan 0.000 0.442 189 L N 1.378 122.662 121.223 0.102 0.000 2.027 189 L HA -0.209 4.134 4.340 0.006 0.000 0.206 189 L C 2.617 179.551 176.870 0.107 0.000 1.074 189 L CA 1.426 56.340 54.840 0.123 0.000 0.745 189 L CB -0.249 41.870 42.059 0.100 0.000 0.898 189 L HN 0.186 nan 8.230 nan 0.000 0.433 190 K N -0.100 120.336 120.400 0.059 0.000 2.032 190 K HA -0.229 4.095 4.320 0.006 0.000 0.209 190 K C 1.958 178.578 176.600 0.034 0.000 1.048 190 K CA 1.566 57.869 56.287 0.027 0.000 0.927 190 K CB -0.109 32.403 32.500 0.020 0.000 0.712 190 K HN 0.367 nan 8.250 nan 0.000 0.441 191 A N 0.693 123.553 122.820 0.067 0.000 1.902 191 A HA -0.160 4.163 4.320 0.006 0.000 0.217 191 A C 2.001 179.641 177.584 0.093 0.000 1.181 191 A CA 1.382 53.461 52.037 0.071 0.000 0.623 191 A CB -0.803 18.248 19.000 0.084 0.000 0.818 191 A HN 0.536 nan 8.150 nan 0.000 0.443 192 F N 0.673 120.621 119.950 -0.003 0.000 2.102 192 F HA -0.107 4.423 4.527 0.005 0.000 0.298 192 F C 1.843 177.600 175.800 -0.072 0.000 1.105 192 F CA 1.680 59.684 58.000 0.006 0.000 1.239 192 F CB -0.350 38.670 39.000 0.033 0.000 0.991 192 F HN 0.123 nan 8.300 nan 0.000 0.474 193 L N -0.100 120.979 121.223 -0.240 0.000 2.265 193 L HA -0.165 4.178 4.340 0.006 0.000 0.215 193 L C 2.463 179.191 176.870 -0.237 0.000 1.117 193 L CA 1.024 55.532 54.840 -0.553 0.000 0.782 193 L CB -0.958 40.879 42.059 -0.370 0.000 0.914 193 L HN 0.298 nan 8.230 nan 0.000 0.441 194 A N -0.747 122.004 122.820 -0.114 0.000 2.195 194 A HA 0.061 4.385 4.320 0.006 0.000 0.210 194 A C 1.343 178.910 177.584 -0.029 0.000 1.165 194 A CA 0.345 52.362 52.037 -0.033 0.000 0.806 194 A CB -0.159 18.833 19.000 -0.013 0.000 0.847 194 A HN 0.397 nan 8.150 nan 0.000 0.482 195 S N -0.150 115.503 115.700 -0.077 0.000 2.585 195 S HA 0.310 4.783 4.470 0.006 0.000 0.273 195 S C -1.691 172.881 174.600 -0.046 0.000 1.339 195 S CA -0.790 57.374 58.200 -0.061 0.000 1.028 195 S CB 0.814 63.967 63.200 -0.078 0.000 0.906 195 S HN 0.064 nan 8.310 nan 0.000 0.528 196 P HA -0.105 nan 4.420 nan 0.000 0.218 196 P C 1.349 178.636 177.300 -0.022 0.000 1.148 196 P CA 1.199 64.288 63.100 -0.017 0.000 0.822 196 P CB 0.001 31.695 31.700 -0.010 0.000 0.784 197 E N -1.755 118.430 120.200 -0.025 0.000 2.130 197 E HA -0.253 4.101 4.350 0.006 0.000 0.196 197 E C 1.730 178.329 176.600 -0.002 0.000 0.998 197 E CA 1.144 57.547 56.400 0.006 0.000 0.806 197 E CB -0.319 29.404 29.700 0.038 0.000 0.738 197 E HN 0.276 nan 8.360 nan 0.000 0.459 198 Y N -0.687 119.451 120.300 -0.271 0.000 2.314 198 Y HA 0.013 4.567 4.550 0.006 0.000 0.294 198 Y C 2.000 177.820 175.900 -0.134 0.000 1.139 198 Y CA 0.751 58.681 58.100 -0.283 0.000 1.162 198 Y CB -0.122 37.950 38.460 -0.647 0.000 1.121 198 Y HN -0.148 nan 8.280 nan 0.000 0.529 199 V N 1.575 121.493 119.914 0.007 0.000 2.392 199 V HA -0.307 3.816 4.120 0.006 0.000 0.249 199 V C 1.215 177.256 176.094 -0.089 0.000 1.059 199 V CA 2.184 64.465 62.300 -0.031 0.000 1.051 199 V CB -0.677 31.170 31.823 0.039 0.000 0.658 199 V HN 0.462 nan 8.190 nan 0.000 0.455 200 N N -0.073 118.587 118.700 -0.066 0.000 2.370 200 N HA 0.139 4.883 4.740 0.006 0.000 0.198 200 N C -0.134 175.340 175.510 -0.060 0.000 1.156 200 N CA 0.155 53.174 53.050 -0.052 0.000 0.839 200 N CB 0.226 38.697 38.487 -0.027 0.000 0.989 200 N HN 0.284 nan 8.380 nan 0.000 0.468 201 L N 2.034 123.195 121.223 -0.102 0.000 2.317 201 L HA 0.468 4.811 4.340 0.006 0.000 0.281 201 L C -2.051 174.754 176.870 -0.108 0.000 1.024 201 L CA -2.229 52.562 54.840 -0.081 0.000 0.810 201 L CB 1.466 43.485 42.059 -0.067 0.000 1.240 201 L HN -0.061 nan 8.230 nan 0.000 0.427 202 P HA 0.216 nan 4.420 nan 0.000 0.274 202 P C 1.025 178.296 177.300 -0.048 0.000 1.231 202 P CA -0.204 62.858 63.100 -0.062 0.000 0.790 202 P CB 1.153 32.824 31.700 -0.048 0.000 0.951 203 I N 0.779 121.324 120.570 -0.042 0.000 2.202 203 I HA -0.207 3.966 4.170 0.006 0.000 0.242 203 I C 0.974 177.136 176.117 0.075 0.000 1.091 203 I CA 1.583 62.887 61.300 0.007 0.000 1.368 203 I CB -0.358 37.661 38.000 0.032 0.000 1.058 203 I HN 0.451 nan 8.210 nan 0.000 0.410 204 N N -0.895 117.827 118.700 0.036 0.000 2.531 204 N HA 0.358 5.101 4.740 0.006 0.000 0.290 204 N C 0.663 176.186 175.510 0.023 0.000 1.257 204 N CA -0.101 52.983 53.050 0.057 0.000 0.863 204 N CB 1.174 39.600 38.487 -0.101 0.000 1.320 204 N HN -0.040 nan 8.380 nan 0.000 0.538 205 G N -0.516 108.349 108.800 0.108 0.000 2.777 205 G HA2 -0.137 3.826 3.960 0.006 0.000 0.211 205 G HA3 -0.137 3.826 3.960 0.006 0.000 0.211 205 G C 0.629 175.526 174.900 -0.006 0.000 1.149 205 G CA 0.213 45.333 45.100 0.034 0.000 0.785 205 G HN 0.682 nan 8.290 nan 0.000 0.536 206 N N -0.235 118.423 118.700 -0.070 0.000 2.235 206 N HA 0.199 4.943 4.740 0.006 0.000 0.209 206 N C 1.413 176.812 175.510 -0.184 0.000 1.122 206 N CA 0.300 53.274 53.050 -0.127 0.000 0.845 206 N CB 0.025 38.405 38.487 -0.178 0.000 1.004 206 N HN 0.309 nan 8.380 nan 0.000 0.499 207 G N 0.073 108.769 108.800 -0.172 0.000 2.162 207 G HA2 -0.315 3.648 3.960 0.006 0.000 0.260 207 G HA3 -0.315 3.648 3.960 0.006 0.000 0.260 207 G C -0.264 174.491 174.900 -0.241 0.000 0.976 207 G CA 0.453 45.450 45.100 -0.171 0.000 0.655 207 G HN 0.502 nan 8.290 nan 0.000 0.533 208 K N 0.228 120.424 120.400 -0.339 0.000 2.118 208 K HA 0.680 5.003 4.320 0.006 0.000 0.254 208 K C 0.463 176.871 176.600 -0.320 0.000 0.961 208 K CA -0.280 55.719 56.287 -0.480 0.000 0.876 208 K CB 1.262 33.322 32.500 -0.732 0.000 1.077 208 K HN 0.656 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.660 119.800 -0.233 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 209 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481