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 1ykl_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 1.998 122.569 120.570 0.002 0.000 2.587 2 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 2 I C 0.451 176.569 176.117 0.002 0.000 1.134 2 I CA 0.474 61.775 61.300 0.002 0.000 1.410 2 I CB 0.329 38.331 38.000 0.002 0.000 1.392 2 I HN 0.089 nan 8.210 nan 0.000 0.545 3 E N 6.989 127.190 120.200 0.002 0.000 2.134 3 E HA 0.331 4.681 4.350 -0.000 0.000 0.278 3 E C -0.462 176.139 176.600 0.002 0.000 0.959 3 E CA -0.814 55.587 56.400 0.002 0.000 0.783 3 E CB 1.688 31.389 29.700 0.001 0.000 1.095 3 E HN 0.244 nan 8.360 nan 0.000 0.399 4 L N 1.893 123.118 121.223 0.002 0.000 2.490 4 L HA 0.332 4.672 4.340 -0.000 0.000 0.245 4 L C 0.604 177.475 176.870 0.002 0.000 1.185 4 L CA -0.564 54.277 54.840 0.002 0.000 0.813 4 L CB 0.014 42.075 42.059 0.003 0.000 1.233 4 L HN 0.453 nan 8.230 nan 0.000 0.489 5 L N 1.733 122.957 121.223 0.002 0.000 2.461 5 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 5 L C -1.817 175.055 176.870 0.002 0.000 1.197 5 L CA -1.580 53.261 54.840 0.002 0.000 0.836 5 L CB -0.355 41.705 42.059 0.001 0.000 1.105 5 L HN 0.498 nan 8.230 nan 0.000 0.477 6 P HA 0.148 nan 4.420 nan 0.000 0.280 6 P C -0.502 176.801 177.300 0.004 0.000 1.244 6 P CA -0.585 62.517 63.100 0.003 0.000 0.784 6 P CB 0.714 32.415 31.700 0.001 0.000 0.913 7 E N 1.001 121.205 120.200 0.006 0.000 2.459 7 E HA 0.009 4.359 4.350 -0.000 0.000 0.264 7 E C -0.336 176.270 176.600 0.010 0.000 1.055 7 E CA 0.265 56.671 56.400 0.010 0.000 0.957 7 E CB 0.354 30.062 29.700 0.013 0.000 0.952 7 E HN 0.364 nan 8.360 nan 0.000 0.448 8 T N 5.912 120.473 114.554 0.012 0.000 2.853 8 T HA 0.133 4.483 4.350 -0.000 0.000 0.298 8 T C -2.077 172.633 174.700 0.017 0.000 0.978 8 T CA -1.038 61.069 62.100 0.011 0.000 1.152 8 T CB 0.540 69.415 68.868 0.011 0.000 0.914 8 T HN 0.375 nan 8.240 nan 0.000 0.539 9 P HA 0.166 nan 4.420 nan 0.000 0.275 9 P C -0.085 177.230 177.300 0.026 0.000 1.227 9 P CA -0.449 62.661 63.100 0.015 0.000 0.781 9 P CB 0.633 32.337 31.700 0.007 0.000 0.906 10 S N 2.084 117.805 115.700 0.036 0.000 2.558 10 S HA 0.062 4.532 4.470 -0.000 0.000 0.288 10 S C -0.066 174.559 174.600 0.041 0.000 1.318 10 S CA -0.138 58.096 58.200 0.056 0.000 1.056 10 S CB -0.289 62.951 63.200 0.065 0.000 0.853 10 S HN 0.344 nan 8.310 nan 0.000 0.505 11 Q N 1.757 121.587 119.800 0.049 0.000 2.458 11 Q HA 0.288 4.628 4.340 -0.000 0.000 0.282 11 Q C -0.110 175.920 176.000 0.050 0.000 1.106 11 Q CA -0.667 55.156 55.803 0.033 0.000 0.814 11 Q CB 1.567 30.316 28.738 0.019 0.000 1.425 11 Q HN 0.770 nan 8.270 nan 0.000 0.437 12 T N -0.153 114.421 114.554 0.033 0.000 2.946 12 T HA 0.129 4.479 4.350 -0.000 0.000 0.311 12 T C 1.187 175.910 174.700 0.039 0.000 1.063 12 T CA 0.644 62.769 62.100 0.041 0.000 1.139 12 T CB 0.463 69.337 68.868 0.011 0.000 0.994 12 T HN 0.624 nan 8.240 nan 0.000 0.547 13 A N 3.803 126.663 122.820 0.067 0.000 2.070 13 A HA 0.427 4.747 4.320 -0.000 0.000 0.220 13 A C 1.477 179.030 177.584 -0.051 0.000 1.159 13 A CA 1.080 53.111 52.037 -0.011 0.000 0.656 13 A CB -1.443 17.548 19.000 -0.015 0.000 0.800 13 A HN 2.070 nan 8.150 nan 0.000 0.453 14 G N -1.793 106.984 108.800 -0.039 0.000 2.746 14 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.685 14 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.685 14 G C -1.461 173.352 174.900 -0.146 0.000 1.350 14 G CA -0.206 44.844 45.100 -0.083 0.000 0.837 14 G HN 0.189 nan 8.290 nan 0.000 0.564 15 P HA 0.063 nan 4.420 nan 0.000 0.233 15 P C 0.433 177.574 177.300 -0.266 0.000 1.167 15 P CA 1.243 64.118 63.100 -0.376 0.000 0.770 15 P CB 0.034 31.341 31.700 -0.655 0.000 0.837 16 Y N -1.724 118.588 120.300 0.021 0.000 2.681 16 Y HA 0.189 4.739 4.550 -0.000 0.000 0.267 16 Y C 2.085 177.936 175.900 -0.081 0.000 1.166 16 Y CA -1.066 57.047 58.100 0.021 0.000 1.209 16 Y CB -0.801 37.666 38.460 0.011 0.000 1.161 16 Y HN -0.259 nan 8.280 nan 0.000 0.534 17 V N 0.218 120.066 119.914 -0.110 0.000 2.453 17 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 17 V C 1.787 177.661 176.094 -0.368 0.000 1.068 17 V CA 2.444 64.550 62.300 -0.323 0.000 1.070 17 V CB -0.227 31.308 31.823 -0.480 0.000 0.664 17 V HN 0.568 nan 8.190 nan 0.000 0.461 18 H N 0.101 119.156 119.070 -0.025 0.000 2.456 18 H HA -0.104 4.452 4.556 0.000 0.000 0.296 18 H C 2.070 177.373 175.328 -0.041 0.000 1.079 18 H CA 1.871 57.916 56.048 -0.006 0.000 1.322 18 H CB -0.424 29.396 29.762 0.096 0.000 1.388 18 H HN 0.693 nan 8.280 nan 0.000 0.538 19 I N -1.755 118.864 120.570 0.081 0.000 2.493 19 I HA 0.016 4.186 4.170 -0.000 0.000 0.254 19 I C 2.256 178.344 176.117 -0.049 0.000 1.160 19 I CA 1.859 63.167 61.300 0.013 0.000 1.445 19 I CB -0.198 37.803 38.000 0.003 0.000 1.086 19 I HN 0.134 nan 8.210 nan 0.000 0.433 20 G N 0.590 109.330 108.800 -0.099 0.000 2.796 20 G HA2 0.300 4.260 3.960 -0.000 0.000 0.210 20 G HA3 0.300 4.260 3.960 -0.000 0.000 0.210 20 G C 1.248 176.056 174.900 -0.154 0.000 1.146 20 G CA 0.344 45.369 45.100 -0.124 0.000 0.779 20 G HN 0.459 nan 8.290 nan 0.000 0.535 21 L N -0.998 120.093 121.223 -0.219 0.000 3.327 21 L HA 0.474 4.814 4.340 -0.000 0.000 0.299 21 L C 1.062 177.942 176.870 0.016 0.000 1.201 21 L CA 0.199 54.922 54.840 -0.196 0.000 1.059 21 L CB 0.996 42.733 42.059 -0.538 0.000 1.488 21 L HN 0.074 nan 8.230 nan 0.000 0.609 22 A N 0.027 122.864 122.820 0.030 0.000 3.214 22 A HA 0.486 4.806 4.320 -0.000 0.000 0.304 22 A C 0.886 178.422 177.584 -0.080 0.000 0.969 22 A CA -0.276 51.853 52.037 0.152 0.000 0.986 22 A CB 0.008 19.368 19.000 0.600 0.000 1.073 22 A HN 0.129 nan 8.150 nan 0.000 0.487 23 L N 0.086 121.224 121.223 -0.140 0.000 2.021 23 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 23 L C 2.431 179.193 176.870 -0.180 0.000 1.074 23 L CA 2.602 57.362 54.840 -0.132 0.000 0.760 23 L CB -0.365 41.629 42.059 -0.109 0.000 0.889 23 L HN 0.786 nan 8.230 nan 0.000 0.433 24 E N -0.478 119.516 120.200 -0.344 0.000 2.006 24 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 24 E C 2.172 178.628 176.600 -0.240 0.000 0.993 24 E CA 1.168 57.369 56.400 -0.332 0.000 0.808 24 E CB -0.287 29.105 29.700 -0.513 0.000 0.764 24 E HN 0.376 nan 8.360 nan 0.000 0.449 25 A N 0.346 122.994 122.820 -0.286 0.000 2.204 25 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 25 A C 2.061 179.600 177.584 -0.076 0.000 1.165 25 A CA 1.735 53.725 52.037 -0.078 0.000 0.671 25 A CB -0.703 18.359 19.000 0.103 0.000 0.792 25 A HN 0.392 nan 8.150 nan 0.000 0.473 26 A N -1.574 121.215 122.820 -0.052 0.000 2.308 26 A HA 0.456 4.775 4.320 -0.000 0.000 0.217 26 A C 1.587 179.159 177.584 -0.019 0.000 1.216 26 A CA 0.903 52.937 52.037 -0.005 0.000 0.864 26 A CB -0.874 18.163 19.000 0.060 0.000 0.902 26 A HN 1.824 nan 8.150 nan 0.000 0.499 27 G N 0.501 109.275 108.800 -0.042 0.000 2.371 27 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.299 27 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.299 27 G C -0.316 174.561 174.900 -0.038 0.000 1.014 27 G CA 0.406 45.483 45.100 -0.038 0.000 1.097 27 G HN 0.459 nan 8.290 nan 0.000 0.512 28 N N 0.363 119.034 118.700 -0.048 0.000 2.319 28 N HA 0.552 5.292 4.740 -0.000 0.000 0.305 28 N C -2.175 173.303 175.510 -0.054 0.000 1.103 28 N CA -1.425 51.597 53.050 -0.046 0.000 0.815 28 N CB 2.147 40.607 38.487 -0.045 0.000 1.288 28 N HN 0.105 nan 8.380 nan 0.000 0.493 29 P HA 0.031 nan 4.420 nan 0.000 0.268 29 P C 0.151 177.421 177.300 -0.050 0.000 1.204 29 P CA -0.061 63.013 63.100 -0.044 0.000 0.768 29 P CB 0.223 31.904 31.700 -0.033 0.000 0.842 30 T N 1.724 116.245 114.554 -0.054 0.000 2.732 30 T HA 0.353 4.703 4.350 -0.000 0.000 0.287 30 T C 0.640 175.322 174.700 -0.030 0.000 0.993 30 T CA -0.461 61.606 62.100 -0.054 0.000 0.966 30 T CB 0.838 69.667 68.868 -0.065 0.000 1.047 30 T HN 0.341 nan 8.240 nan 0.000 0.527 31 R N -0.404 120.085 120.500 -0.019 0.000 2.867 31 R HA 0.435 4.774 4.340 -0.000 0.000 0.227 31 R C 1.007 177.312 176.300 0.009 0.000 1.372 31 R CA -0.782 55.316 56.100 -0.004 0.000 1.083 31 R CB 0.206 30.506 30.300 0.000 0.000 1.596 31 R HN 0.572 nan 8.270 nan 0.000 0.522 32 D N 0.591 121.002 120.400 0.018 0.000 2.117 32 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 32 D C -0.125 176.202 176.300 0.045 0.000 0.982 32 D CA 1.531 55.547 54.000 0.027 0.000 0.828 32 D CB 0.269 41.085 40.800 0.027 0.000 0.967 32 D HN 0.256 nan 8.370 nan 0.000 0.464 33 Q N 0.839 120.673 119.800 0.056 0.000 2.357 33 Q HA 0.315 4.655 4.340 -0.000 0.000 0.266 33 Q C -0.672 175.390 176.000 0.103 0.000 1.021 33 Q CA -0.457 55.401 55.803 0.091 0.000 0.784 33 Q CB 2.091 30.891 28.738 0.104 0.000 1.243 33 Q HN 0.041 nan 8.270 nan 0.000 0.465 34 E N 2.363 122.641 120.200 0.131 0.000 2.256 34 E HA 0.462 4.812 4.350 -0.000 0.000 0.267 34 E C -0.532 176.226 176.600 0.263 0.000 0.892 34 E CA -0.861 55.626 56.400 0.144 0.000 0.775 34 E CB 2.401 32.146 29.700 0.075 0.000 1.207 34 E HN 0.517 nan 8.360 nan 0.000 0.420 35 I N 2.113 122.852 120.570 0.280 0.000 2.325 35 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 35 I C 0.080 176.501 176.117 0.507 0.000 1.019 35 I CA -0.190 61.308 61.300 0.330 0.000 1.302 35 I CB 0.811 38.911 38.000 0.167 0.000 1.401 35 I HN 0.265 nan 8.210 nan 0.000 0.485 36 W N 5.619 127.026 121.300 0.179 0.000 3.163 36 W HA 0.154 4.814 4.660 -0.000 0.000 0.395 36 W C 0.087 176.674 176.519 0.113 0.000 1.100 36 W CA -0.600 56.827 57.345 0.136 0.000 1.134 36 W CB 1.331 30.875 29.460 0.139 0.000 1.496 36 W HN 0.508 nan 8.180 nan 0.000 0.605 37 N N 1.992 120.364 118.700 -0.547 0.000 2.413 37 N HA -0.001 4.739 4.740 -0.000 0.000 0.207 37 N C -0.351 175.161 175.510 0.004 0.000 1.206 37 N CA 0.289 53.102 53.050 -0.395 0.000 0.832 37 N CB -0.161 37.888 38.487 -0.730 0.000 1.037 37 N HN 0.244 nan 8.380 nan 0.000 0.467 38 R N 0.411 120.964 120.500 0.089 0.000 2.402 38 R HA 0.288 4.628 4.340 -0.000 0.000 0.290 38 R C 0.214 176.566 176.300 0.088 0.000 1.321 38 R CA -0.442 55.745 56.100 0.145 0.000 1.283 38 R CB 0.362 30.746 30.300 0.141 0.000 1.111 38 R HN 0.007 nan 8.270 nan 0.000 0.578 39 L N 1.430 122.685 121.223 0.052 0.000 2.109 39 L HA 0.198 4.538 4.340 -0.000 0.000 0.207 39 L C 0.834 177.645 176.870 -0.097 0.000 1.086 39 L CA 1.266 56.054 54.840 -0.086 0.000 0.760 39 L CB -0.035 41.928 42.059 -0.159 0.000 0.910 39 L HN 0.458 nan 8.230 nan 0.000 0.437 40 A N -0.755 122.125 122.820 0.101 0.000 2.331 40 A HA 0.522 4.842 4.320 -0.000 0.000 0.320 40 A C -0.191 177.519 177.584 0.209 0.000 1.138 40 A CA -0.639 51.523 52.037 0.209 0.000 0.790 40 A CB 0.653 19.801 19.000 0.247 0.000 1.206 40 A HN 0.027 nan 8.150 nan 0.000 0.470 41 K N 2.355 122.864 120.400 0.181 0.000 2.202 41 K HA 0.278 4.598 4.320 -0.000 0.000 0.264 41 K C -1.768 174.958 176.600 0.210 0.000 1.010 41 K CA -1.670 54.705 56.287 0.147 0.000 0.940 41 K CB 0.821 33.379 32.500 0.096 0.000 0.983 41 K HN 0.336 nan 8.250 nan 0.000 0.475 42 P HA -0.218 nan 4.420 nan 0.000 0.219 42 P C 0.052 177.312 177.300 -0.066 0.000 1.144 42 P CA 1.328 64.424 63.100 -0.006 0.000 0.806 42 P CB 0.112 31.791 31.700 -0.036 0.000 0.771 43 D N -1.792 118.629 120.400 0.035 0.000 2.358 43 D HA 0.131 4.771 4.640 -0.000 0.000 0.224 43 D C 0.283 176.649 176.300 0.110 0.000 1.123 43 D CA -0.311 53.709 54.000 0.034 0.000 0.833 43 D CB -0.148 40.665 40.800 0.021 0.000 0.946 43 D HN -0.005 nan 8.370 nan 0.000 0.505 44 A N 1.550 124.508 122.820 0.231 0.000 2.340 44 A HA 0.503 4.822 4.320 -0.000 0.000 0.268 44 A C -2.284 175.422 177.584 0.204 0.000 1.100 44 A CA -1.124 51.028 52.037 0.191 0.000 0.803 44 A CB 0.146 19.267 19.000 0.202 0.000 1.043 44 A HN 0.032 nan 8.150 nan 0.000 0.488 45 P HA 0.408 nan 4.420 nan 0.000 0.269 45 P C 0.616 177.870 177.300 -0.077 0.000 1.217 45 P CA 1.454 64.546 63.100 -0.013 0.000 0.783 45 P CB 0.402 32.054 31.700 -0.079 0.000 0.898 46 G N 0.259 109.019 108.800 -0.067 0.000 2.498 46 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.651 46 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.651 46 G C -1.146 173.730 174.900 -0.040 0.000 1.284 46 G CA -0.709 44.319 45.100 -0.121 0.000 0.950 46 G HN 0.660 nan 8.290 nan 0.000 0.511 47 E N 0.619 120.765 120.200 -0.091 0.000 1.963 47 E HA 0.254 4.604 4.350 -0.000 0.000 0.274 47 E C 0.186 176.778 176.600 -0.014 0.000 1.061 47 E CA -0.589 55.800 56.400 -0.019 0.000 0.847 47 E CB -0.202 29.464 29.700 -0.057 0.000 1.083 47 E HN 0.508 nan 8.360 nan 0.000 0.402 48 H N 5.436 124.506 119.070 -0.001 0.000 3.157 48 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 48 H C 0.495 175.862 175.328 0.065 0.000 0.961 48 H CA 0.716 56.789 56.048 0.042 0.000 1.428 48 H CB 0.214 30.009 29.762 0.055 0.000 1.459 48 H HN 0.495 nan 8.280 nan 0.000 0.566 49 I N 1.252 121.895 120.570 0.121 0.000 2.934 49 I HA 0.430 4.600 4.170 -0.000 0.000 0.306 49 I C -1.289 174.908 176.117 0.133 0.000 1.110 49 I CA -1.332 60.065 61.300 0.162 0.000 1.019 49 I CB 2.521 40.682 38.000 0.270 0.000 1.227 49 I HN 0.286 nan 8.210 nan 0.000 0.434 50 L N 4.792 126.075 121.223 0.101 0.000 2.307 50 L HA 0.656 4.996 4.340 -0.000 0.000 0.284 50 L C -1.475 175.435 176.870 0.066 0.000 1.023 50 L CA -0.246 54.583 54.840 -0.018 0.000 0.810 50 L CB 1.560 43.585 42.059 -0.056 0.000 1.231 50 L HN 0.633 nan 8.230 nan 0.000 0.423 51 L N 6.263 127.512 121.223 0.043 0.000 2.334 51 L HA 0.678 5.018 4.340 -0.000 0.000 0.276 51 L C -0.848 175.941 176.870 -0.136 0.000 1.014 51 L CA -0.855 54.047 54.840 0.103 0.000 0.815 51 L CB 1.791 44.022 42.059 0.287 0.000 1.268 51 L HN 0.567 nan 8.230 nan 0.000 0.428 52 L N 0.514 121.523 121.223 -0.356 0.000 2.465 52 L HA 1.068 5.408 4.340 -0.000 0.000 0.257 52 L C -0.689 175.533 176.870 -1.080 0.000 0.988 52 L CA -0.247 54.126 54.840 -0.779 0.000 0.827 52 L CB 1.376 43.203 42.059 -0.386 0.000 1.397 52 L HN 0.670 nan 8.230 nan 0.000 0.410 53 G N 1.235 109.075 108.800 -1.600 0.000 2.495 53 G HA2 0.521 4.481 3.960 -0.000 0.000 0.294 53 G HA3 0.521 4.481 3.960 -0.000 0.000 0.294 53 G C -2.036 172.438 174.900 -0.711 0.000 1.397 53 G CA -0.579 43.962 45.100 -0.932 0.000 0.790 53 G HN 0.781 nan 8.290 nan 0.000 0.486 54 Q N -1.312 118.350 119.800 -0.230 0.000 2.399 54 Q HA 0.734 5.074 4.340 -0.000 0.000 0.276 54 Q C -1.137 174.825 176.000 -0.065 0.000 1.098 54 Q CA -1.008 54.704 55.803 -0.151 0.000 0.827 54 Q CB 3.236 31.818 28.738 -0.259 0.000 1.386 54 Q HN 0.381 nan 8.270 nan 0.000 0.443 55 V N 1.381 121.177 119.914 -0.198 0.000 2.656 55 V HA 0.476 4.595 4.120 -0.000 0.000 0.307 55 V C -1.421 174.461 176.094 -0.353 0.000 1.051 55 V CA -0.764 61.472 62.300 -0.106 0.000 0.893 55 V CB 1.159 32.987 31.823 0.007 0.000 0.999 55 V HN 0.615 nan 8.190 nan 0.000 0.426 56 Y N 1.834 122.137 120.300 0.006 0.000 2.509 56 Y HA 0.594 5.144 4.550 -0.000 0.000 0.341 56 Y C 0.284 176.183 175.900 -0.001 0.000 1.038 56 Y CA -1.044 57.054 58.100 -0.003 0.000 1.089 56 Y CB 1.473 39.916 38.460 -0.028 0.000 1.241 56 Y HN 0.839 nan 8.280 nan 0.000 0.468 57 D N -0.628 119.864 120.400 0.153 0.000 2.539 57 D HA 0.298 4.937 4.640 -0.000 0.000 0.276 57 D C 1.170 177.511 176.300 0.068 0.000 1.206 57 D CA -0.624 53.428 54.000 0.087 0.000 1.081 57 D CB 0.416 41.259 40.800 0.072 0.000 1.142 57 D HN 0.636 nan 8.370 nan 0.000 0.595 58 G N -1.399 107.422 108.800 0.034 0.000 2.920 58 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.208 58 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.208 58 G C 0.717 175.594 174.900 -0.039 0.000 1.159 58 G CA -0.116 44.987 45.100 0.005 0.000 0.784 58 G HN 0.390 nan 8.290 nan 0.000 0.535 59 N N 0.260 118.913 118.700 -0.079 0.000 2.282 59 N HA 0.104 4.844 4.740 -0.000 0.000 0.185 59 N C 1.696 176.951 175.510 -0.425 0.000 1.099 59 N CA 0.855 53.777 53.050 -0.214 0.000 0.878 59 N CB 0.731 39.133 38.487 -0.142 0.000 0.993 59 N HN 0.358 nan 8.380 nan 0.000 0.481 60 G N 0.505 109.169 108.800 -0.225 0.000 2.157 60 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.239 60 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.239 60 G C -0.289 174.641 174.900 0.051 0.000 0.982 60 G CA -0.106 44.924 45.100 -0.116 0.000 0.650 60 G HN 0.512 nan 8.290 nan 0.000 0.527 61 H N -0.536 118.642 119.070 0.180 0.000 2.505 61 H HA 0.628 5.184 4.556 -0.000 0.000 0.355 61 H C 0.924 176.291 175.328 0.066 0.000 1.179 61 H CA -0.801 55.322 56.048 0.125 0.000 1.343 61 H CB 1.039 30.836 29.762 0.059 0.000 1.501 61 H HN 0.170 nan 8.280 nan 0.000 0.569 62 L N 1.933 123.193 121.223 0.062 0.000 2.416 62 L HA 0.066 4.405 4.340 -0.000 0.000 0.272 62 L C -0.321 176.463 176.870 -0.144 0.000 1.161 62 L CA -0.426 54.303 54.840 -0.183 0.000 0.845 62 L CB 0.630 42.574 42.059 -0.191 0.000 1.119 62 L HN 0.361 nan 8.230 nan 0.000 0.464 63 V N 5.124 124.928 119.914 -0.184 0.000 2.339 63 V HA 0.169 4.289 4.120 -0.000 0.000 0.261 63 V C 0.918 176.915 176.094 -0.162 0.000 1.058 63 V CA -0.154 62.071 62.300 -0.125 0.000 0.897 63 V CB 0.804 32.590 31.823 -0.061 0.000 1.052 63 V HN 0.687 nan 8.190 nan 0.000 0.480 64 R N 2.240 122.568 120.500 -0.287 0.000 2.356 64 R HA 0.128 4.468 4.340 -0.000 0.000 0.234 64 R C 0.028 176.161 176.300 -0.278 0.000 0.929 64 R CA 0.192 56.059 56.100 -0.389 0.000 1.084 64 R CB 0.138 29.909 30.300 -0.883 0.000 1.105 64 R HN 0.826 nan 8.270 nan 0.000 0.515 65 D N -1.018 119.333 120.400 -0.083 0.000 2.740 65 D HA 0.004 4.643 4.640 -0.000 0.000 0.301 65 D C -0.100 176.322 176.300 0.203 0.000 1.408 65 D CA -0.401 53.700 54.000 0.169 0.000 0.808 65 D CB 0.003 40.895 40.800 0.154 0.000 1.128 65 D HN -0.024 nan 8.370 nan 0.000 0.465 66 S N -0.272 115.536 115.700 0.179 0.000 2.652 66 S HA 0.696 5.166 4.470 -0.000 0.000 0.270 66 S C -0.452 174.321 174.600 0.288 0.000 1.243 66 S CA -0.797 57.507 58.200 0.174 0.000 0.999 66 S CB 1.263 64.516 63.200 0.089 0.000 0.973 66 S HN 0.223 nan 8.310 nan 0.000 0.544 67 F N 1.216 121.212 119.950 0.077 0.000 2.574 67 F HA 0.713 5.240 4.527 -0.000 0.000 0.313 67 F C -2.076 173.779 175.800 0.091 0.000 1.130 67 F CA -1.099 56.945 58.000 0.073 0.000 0.936 67 F CB 1.070 40.054 39.000 -0.027 0.000 1.219 67 F HN 0.569 nan 8.300 nan 0.000 0.445 68 L N 4.438 125.159 121.223 -0.836 0.000 2.319 68 L HA 0.649 4.989 4.340 -0.000 0.000 0.267 68 L C -0.924 175.453 176.870 -0.822 0.000 1.011 68 L CA -0.648 53.795 54.840 -0.661 0.000 0.818 68 L CB 2.118 43.779 42.059 -0.664 0.000 1.316 68 L HN 0.581 nan 8.230 nan 0.000 0.432 69 E N 0.562 120.510 120.200 -0.419 0.000 2.290 69 E HA 0.636 4.986 4.350 -0.000 0.000 0.274 69 E C -1.522 174.950 176.600 -0.213 0.000 0.889 69 E CA -0.742 55.441 56.400 -0.362 0.000 0.760 69 E CB 2.962 32.656 29.700 -0.010 0.000 1.206 69 E HN 0.396 nan 8.360 nan 0.000 0.419 70 V N -0.359 119.361 119.914 -0.323 0.000 2.769 70 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 70 V C -0.890 175.295 176.094 0.151 0.000 1.061 70 V CA -0.809 61.436 62.300 -0.092 0.000 0.931 70 V CB 2.237 33.962 31.823 -0.163 0.000 1.010 70 V HN 0.818 nan 8.190 nan 0.000 0.433 71 W N 5.403 126.743 121.300 0.067 0.000 3.132 71 W HA 0.640 5.300 4.660 0.000 0.000 0.337 71 W C -1.596 175.080 176.519 0.261 0.000 1.082 71 W CA -0.476 57.009 57.345 0.232 0.000 1.242 71 W CB 2.083 31.724 29.460 0.302 0.000 1.354 71 W HN 1.011 nan 8.180 nan 0.000 0.461 72 Q N 3.920 123.655 119.800 -0.107 0.000 2.416 72 Q HA 0.763 5.103 4.340 -0.000 0.000 0.281 72 Q C -1.089 174.482 176.000 -0.716 0.000 1.067 72 Q CA -0.915 54.711 55.803 -0.295 0.000 0.809 72 Q CB 2.151 30.798 28.738 -0.151 0.000 1.418 72 Q HN 0.388 nan 8.270 nan 0.000 0.411 73 A N 1.422 123.545 122.820 -1.161 0.000 2.366 73 A HA 0.362 4.682 4.320 -0.000 0.000 0.250 73 A C -0.185 177.057 177.584 -0.570 0.000 1.099 73 A CA 0.288 51.644 52.037 -1.134 0.000 0.794 73 A CB -0.089 18.288 19.000 -1.039 0.000 1.056 73 A HN 0.914 nan 8.150 nan 0.000 0.499 74 D N -0.770 119.289 120.400 -0.569 0.000 2.478 74 D HA 0.433 5.072 4.640 -0.000 0.000 0.274 74 D C 0.950 176.870 176.300 -0.633 0.000 1.234 74 D CA 0.160 53.604 54.000 -0.927 0.000 1.069 74 D CB 0.206 40.471 40.800 -0.892 0.000 1.113 74 D HN 0.449 nan 8.370 nan 0.000 0.571 75 A N -0.772 121.695 122.820 -0.587 0.000 2.172 75 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 75 A C 1.353 178.770 177.584 -0.280 0.000 1.154 75 A CA 0.628 52.435 52.037 -0.382 0.000 0.701 75 A CB -0.719 18.092 19.000 -0.315 0.000 0.789 75 A HN 0.486 nan 8.150 nan 0.000 0.465 76 N N -0.425 118.111 118.700 -0.272 0.000 2.322 76 N HA 0.142 4.881 4.740 -0.000 0.000 0.194 76 N C 0.994 176.387 175.510 -0.194 0.000 1.126 76 N CA 0.889 53.823 53.050 -0.194 0.000 0.845 76 N CB 0.381 38.775 38.487 -0.154 0.000 0.976 76 N HN 0.567 nan 8.380 nan 0.000 0.475 77 G N 1.057 109.699 108.800 -0.263 0.000 2.198 77 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 77 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 77 G C -0.313 174.438 174.900 -0.248 0.000 1.042 77 G CA -0.100 44.845 45.100 -0.259 0.000 0.791 77 G HN 0.375 nan 8.290 nan 0.000 0.502 78 E N -0.739 119.296 120.200 -0.275 0.000 2.171 78 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 78 E C -0.729 175.717 176.600 -0.256 0.000 0.916 78 E CA -0.919 55.374 56.400 -0.179 0.000 0.774 78 E CB 1.180 30.821 29.700 -0.098 0.000 1.128 78 E HN 0.286 nan 8.360 nan 0.000 0.403 79 Y N 1.981 122.217 120.300 -0.108 0.000 2.393 79 Y HA 0.030 4.580 4.550 0.000 0.000 0.338 79 Y C 0.448 176.314 175.900 -0.057 0.000 1.029 79 Y CA -0.265 57.716 58.100 -0.199 0.000 1.239 79 Y CB 0.729 39.074 38.460 -0.191 0.000 1.170 79 Y HN 0.201 nan 8.280 nan 0.000 0.515 80 Q N 4.182 124.028 119.800 0.077 0.000 2.421 80 Q HA 0.056 4.396 4.340 -0.000 0.000 0.242 80 Q C 0.388 176.558 176.000 0.283 0.000 1.024 80 Q CA -0.221 55.680 55.803 0.163 0.000 0.891 80 Q CB 0.805 29.648 28.738 0.175 0.000 1.222 80 Q HN 0.810 nan 8.270 nan 0.000 0.483 81 D N 0.387 121.008 120.400 0.369 0.000 2.305 81 D HA -0.028 4.612 4.640 -0.000 0.000 0.206 81 D C 0.077 176.562 176.300 0.308 0.000 0.974 81 D CA 0.007 54.288 54.000 0.468 0.000 0.871 81 D CB 0.346 41.389 40.800 0.405 0.000 0.947 81 D HN 0.274 nan 8.370 nan 0.000 0.516 82 A N 0.800 123.750 122.820 0.218 0.000 2.539 82 A HA 0.237 4.557 4.320 -0.000 0.000 0.306 82 A C -0.916 176.777 177.584 0.182 0.000 1.392 82 A CA -0.548 51.589 52.037 0.167 0.000 1.060 82 A CB -0.889 18.175 19.000 0.107 0.000 1.134 82 A HN 0.289 nan 8.150 nan 0.000 0.542 83 Y N 3.664 124.026 120.300 0.103 0.000 2.402 83 Y HA 0.338 4.888 4.550 0.000 0.000 0.333 83 Y C 0.120 176.068 175.900 0.080 0.000 1.076 83 Y CA 0.604 58.767 58.100 0.106 0.000 1.299 83 Y CB 0.425 38.953 38.460 0.113 0.000 1.197 83 Y HN 0.700 nan 8.280 nan 0.000 0.517 84 N N 5.760 124.243 118.700 -0.361 0.000 2.406 84 N HA 0.175 4.915 4.740 -0.000 0.000 0.283 84 N C -0.307 175.016 175.510 -0.311 0.000 1.074 84 N CA -0.491 52.442 53.050 -0.195 0.000 0.916 84 N CB 1.430 39.876 38.487 -0.068 0.000 1.639 84 N HN 0.839 nan 8.380 nan 0.000 0.485 85 L N 1.682 122.823 121.223 -0.136 0.000 2.478 85 L HA 0.085 4.425 4.340 -0.000 0.000 0.223 85 L C 1.491 178.327 176.870 -0.056 0.000 1.140 85 L CA 0.796 55.582 54.840 -0.090 0.000 0.842 85 L CB 0.110 42.188 42.059 0.032 0.000 0.953 85 L HN 0.602 nan 8.230 nan 0.000 0.452 86 E N -0.300 119.873 120.200 -0.046 0.000 2.299 86 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 86 E C 0.341 176.925 176.600 -0.026 0.000 0.998 86 E CA -0.164 56.223 56.400 -0.021 0.000 0.851 86 E CB 0.345 30.041 29.700 -0.006 0.000 0.795 86 E HN 0.441 nan 8.360 nan 0.000 0.492 87 N N 0.262 118.928 118.700 -0.057 0.000 2.416 87 N HA -0.043 4.697 4.740 -0.000 0.000 0.246 87 N C 0.543 176.046 175.510 -0.010 0.000 1.260 87 N CA 0.438 53.468 53.050 -0.032 0.000 0.897 87 N CB 0.836 39.287 38.487 -0.060 0.000 1.110 87 N HN 0.034 nan 8.380 nan 0.000 0.439 88 A N 0.806 123.652 122.820 0.043 0.000 1.929 88 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 88 A C 0.395 178.073 177.584 0.156 0.000 1.176 88 A CA 1.050 53.141 52.037 0.090 0.000 0.628 88 A CB -0.164 18.895 19.000 0.100 0.000 0.816 88 A HN 0.577 nan 8.150 nan 0.000 0.444 89 F N -0.032 119.902 119.950 -0.026 0.000 2.569 89 F HA 0.537 5.064 4.527 -0.000 0.000 0.312 89 F C -1.359 174.412 175.800 -0.048 0.000 1.109 89 F CA -1.405 56.572 58.000 -0.039 0.000 0.919 89 F CB 1.476 40.439 39.000 -0.062 0.000 1.211 89 F HN -0.031 nan 8.300 nan 0.000 0.446 90 N N 3.118 121.206 118.700 -1.020 0.000 2.269 90 N HA 0.208 4.948 4.740 -0.000 0.000 0.304 90 N C -0.257 174.668 175.510 -0.974 0.000 1.072 90 N CA -0.410 52.250 53.050 -0.650 0.000 0.802 90 N CB 2.219 40.490 38.487 -0.361 0.000 1.348 90 N HN 0.572 nan 8.380 nan 0.000 0.484 91 S N 0.632 116.129 115.700 -0.339 0.000 2.527 91 S HA 0.125 4.595 4.470 -0.000 0.000 0.222 91 S C 0.066 174.760 174.600 0.157 0.000 0.985 91 S CA 0.243 58.304 58.200 -0.231 0.000 0.921 91 S CB -0.070 62.912 63.200 -0.363 0.000 0.772 91 S HN 0.496 nan 8.310 nan 0.000 0.529 92 F N 0.630 120.764 119.950 0.307 0.000 2.492 92 F HA 0.701 5.228 4.527 -0.000 0.000 0.327 92 F C 0.253 176.199 175.800 0.244 0.000 1.079 92 F CA -0.316 57.943 58.000 0.433 0.000 0.967 92 F CB 1.401 40.706 39.000 0.509 0.000 1.169 92 F HN 0.010 nan 8.300 nan 0.000 0.472 93 G N 4.166 112.452 108.800 -0.856 0.000 2.645 93 G HA2 0.628 4.588 3.960 -0.000 0.000 0.292 93 G HA3 0.628 4.588 3.960 -0.000 0.000 0.292 93 G C -1.972 172.474 174.900 -0.757 0.000 1.415 93 G CA -1.107 43.659 45.100 -0.556 0.000 0.785 93 G HN 0.694 nan 8.290 nan 0.000 0.483 94 R N -0.795 119.423 120.500 -0.470 0.000 2.673 94 R HA 0.751 5.091 4.340 -0.000 0.000 0.281 94 R C -1.002 174.849 176.300 -0.748 0.000 0.991 94 R CA -0.638 55.161 56.100 -0.502 0.000 0.896 94 R CB 2.516 32.801 30.300 -0.025 0.000 1.201 94 R HN 0.673 nan 8.270 nan 0.000 0.457 95 T N -0.079 114.011 114.554 -0.773 0.000 2.696 95 T HA 0.887 5.237 4.350 -0.000 0.000 0.291 95 T C -1.708 172.795 174.700 -0.328 0.000 1.095 95 T CA -0.401 61.202 62.100 -0.829 0.000 1.026 95 T CB 1.903 70.480 68.868 -0.485 0.000 1.390 95 T HN 0.694 nan 8.240 nan 0.000 0.513 96 A N 0.841 123.689 122.820 0.047 0.000 2.612 96 A HA 0.735 5.054 4.320 -0.000 0.000 0.293 96 A C -0.462 177.329 177.584 0.345 0.000 1.075 96 A CA -0.384 51.857 52.037 0.341 0.000 0.680 96 A CB 1.193 20.644 19.000 0.752 0.000 1.279 96 A HN 1.167 nan 8.150 nan 0.000 0.411 97 T N -0.477 114.267 114.554 0.317 0.000 2.758 97 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 97 T C 0.218 175.005 174.700 0.146 0.000 0.981 97 T CA 0.249 62.486 62.100 0.228 0.000 0.965 97 T CB 0.899 69.872 68.868 0.174 0.000 0.927 97 T HN 1.669 nan 8.240 nan 0.000 0.448 98 T N 0.568 115.170 114.554 0.080 0.000 2.870 98 T HA 0.519 4.869 4.350 -0.000 0.000 0.277 98 T C 0.732 175.436 174.700 0.005 0.000 1.000 98 T CA -0.984 61.122 62.100 0.010 0.000 0.982 98 T CB 0.614 69.476 68.868 -0.009 0.000 1.249 98 T HN 0.367 nan 8.240 nan 0.000 0.589 99 F N 0.698 120.653 119.950 0.008 0.000 2.269 99 F HA 0.021 4.548 4.527 -0.000 0.000 0.301 99 F C 2.138 177.951 175.800 0.022 0.000 1.082 99 F CA 1.273 59.287 58.000 0.023 0.000 1.360 99 F CB -0.011 39.004 39.000 0.025 0.000 1.041 99 F HN 0.561 nan 8.300 nan 0.000 0.512 100 D N -0.642 119.856 120.400 0.165 0.000 2.354 100 D HA 0.192 4.832 4.640 -0.000 0.000 0.209 100 D C 0.608 176.954 176.300 0.078 0.000 1.015 100 D CA 0.510 54.574 54.000 0.107 0.000 0.867 100 D CB 0.313 41.167 40.800 0.091 0.000 0.933 100 D HN 0.138 nan 8.370 nan 0.000 0.520 101 A N 0.669 123.532 122.820 0.071 0.000 2.815 101 A HA 0.529 4.849 4.320 -0.000 0.000 0.318 101 A C 1.196 178.804 177.584 0.040 0.000 1.186 101 A CA -0.514 51.564 52.037 0.069 0.000 0.754 101 A CB 0.870 19.941 19.000 0.117 0.000 1.151 101 A HN 0.044 nan 8.150 nan 0.000 0.452 102 G N 0.362 109.162 108.800 -0.001 0.000 2.625 102 G HA2 0.071 4.031 3.960 -0.000 0.000 0.214 102 G HA3 0.071 4.031 3.960 -0.000 0.000 0.214 102 G C 0.441 175.308 174.900 -0.054 0.000 1.132 102 G CA 0.646 45.717 45.100 -0.049 0.000 0.782 102 G HN 0.636 nan 8.290 nan 0.000 0.538 103 E N 0.293 120.476 120.200 -0.029 0.000 2.183 103 E HA 0.404 4.754 4.350 -0.000 0.000 0.271 103 E C -0.025 176.584 176.600 0.015 0.000 0.919 103 E CA -1.232 55.120 56.400 -0.080 0.000 0.781 103 E CB 1.193 30.826 29.700 -0.111 0.000 1.140 103 E HN 0.349 nan 8.360 nan 0.000 0.402 104 W N 2.364 123.661 121.300 -0.004 0.000 2.367 104 W HA 0.687 5.347 4.660 0.000 0.000 0.369 104 W C -0.689 175.820 176.519 -0.017 0.000 1.276 104 W CA -0.787 56.553 57.345 -0.008 0.000 1.415 104 W CB 0.341 29.777 29.460 -0.040 0.000 1.306 104 W HN 0.532 nan 8.180 nan 0.000 0.669 105 T N -0.837 113.901 114.554 0.307 0.000 2.853 105 T HA 0.638 4.987 4.350 -0.000 0.000 0.311 105 T C -1.800 173.012 174.700 0.185 0.000 1.307 105 T CA -0.784 61.390 62.100 0.123 0.000 1.019 105 T CB 2.104 70.992 68.868 0.033 0.000 1.264 105 T HN 0.544 nan 8.240 nan 0.000 0.497 106 L N 0.970 122.226 121.223 0.055 0.000 2.466 106 L HA 0.586 4.926 4.340 -0.000 0.000 0.258 106 L C -1.537 175.196 176.870 -0.227 0.000 0.973 106 L CA -0.453 54.382 54.840 -0.008 0.000 0.826 106 L CB 2.241 44.371 42.059 0.118 0.000 1.372 106 L HN 0.916 nan 8.230 nan 0.000 0.409 107 H N 2.391 121.506 119.070 0.075 0.000 2.539 107 H HA 0.673 5.229 4.556 -0.000 0.000 0.332 107 H C -0.633 174.748 175.328 0.089 0.000 1.031 107 H CA -0.108 56.000 56.048 0.099 0.000 1.206 107 H CB 2.088 31.912 29.762 0.104 0.000 1.446 107 H HN 0.715 nan 8.280 nan 0.000 0.496 108 T N 1.530 116.160 114.554 0.126 0.000 2.626 108 T HA 0.438 4.788 4.350 -0.000 0.000 0.285 108 T C -1.155 173.534 174.700 -0.018 0.000 1.194 108 T CA -0.158 62.008 62.100 0.110 0.000 1.112 108 T CB 0.730 69.671 68.868 0.121 0.000 1.714 108 T HN 0.367 nan 8.240 nan 0.000 0.457 109 V N 0.213 120.097 119.914 -0.050 0.000 3.001 109 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 109 V C -0.322 175.669 176.094 -0.172 0.000 1.099 109 V CA -1.171 60.997 62.300 -0.220 0.000 0.989 109 V CB 1.484 33.073 31.823 -0.390 0.000 1.040 109 V HN 1.006 nan 8.190 nan 0.000 0.434 110 K N 3.648 123.903 120.400 -0.241 0.000 2.412 110 K HA 0.349 4.669 4.320 -0.000 0.000 0.281 110 K C -2.270 174.114 176.600 -0.359 0.000 1.027 110 K CA -1.256 54.790 56.287 -0.402 0.000 0.989 110 K CB 0.704 32.891 32.500 -0.522 0.000 0.935 110 K HN 0.716 nan 8.250 nan 0.000 0.475 111 P HA 0.099 nan 4.420 nan 0.000 0.274 111 P C -0.278 176.837 177.300 -0.309 0.000 1.231 111 P CA -0.426 62.485 63.100 -0.315 0.000 0.790 111 P CB 1.163 32.693 31.700 -0.284 0.000 0.951 112 G N 0.984 109.596 108.800 -0.313 0.000 2.562 112 G HA2 0.353 4.313 3.960 -0.000 0.000 0.275 112 G HA3 0.353 4.313 3.960 -0.000 0.000 0.275 112 G C -0.461 174.318 174.900 -0.201 0.000 1.196 112 G CA -0.611 44.346 45.100 -0.239 0.000 0.908 112 G HN 0.354 nan 8.290 nan 0.000 0.524 113 V N 0.596 120.435 119.914 -0.125 0.000 2.508 113 V HA 0.305 4.425 4.120 -0.000 0.000 0.281 113 V C 0.726 176.790 176.094 -0.049 0.000 1.041 113 V CA -0.238 62.025 62.300 -0.061 0.000 1.016 113 V CB 0.683 32.491 31.823 -0.025 0.000 0.984 113 V HN 0.676 nan 8.190 nan 0.000 0.478 114 V N 3.745 123.662 119.914 0.005 0.000 2.667 114 V HA 0.696 4.816 4.120 -0.000 0.000 0.308 114 V C -0.093 176.049 176.094 0.081 0.000 1.048 114 V CA -1.031 61.298 62.300 0.048 0.000 0.928 114 V CB 2.054 33.936 31.823 0.099 0.000 1.004 114 V HN 0.726 nan 8.190 nan 0.000 0.444 115 N N 3.013 121.750 118.700 0.062 0.000 2.463 115 N HA 0.331 5.070 4.740 -0.000 0.000 0.270 115 N C -0.144 175.395 175.510 0.048 0.000 1.205 115 N CA -0.292 52.788 53.050 0.049 0.000 0.974 115 N CB 1.036 39.541 38.487 0.031 0.000 1.197 115 N HN 1.028 nan 8.380 nan 0.000 0.504 116 N N -0.580 118.134 118.700 0.023 0.000 2.443 116 N HA 0.265 5.005 4.740 -0.000 0.000 0.294 116 N C 0.609 176.120 175.510 0.001 0.000 1.289 116 N CA -0.383 52.669 53.050 0.002 0.000 0.966 116 N CB -0.253 38.220 38.487 -0.023 0.000 1.122 116 N HN 0.416 nan 8.380 nan 0.000 0.569 117 A N -1.160 121.653 122.820 -0.011 0.000 1.968 117 A HA 0.222 4.542 4.320 -0.000 0.000 0.217 117 A C 1.909 179.491 177.584 -0.003 0.000 1.169 117 A CA 1.435 53.468 52.037 -0.007 0.000 0.638 117 A CB -1.249 17.743 19.000 -0.013 0.000 0.812 117 A HN 0.829 nan 8.150 nan 0.000 0.446 118 A N -1.714 121.103 122.820 -0.006 0.000 2.235 118 A HA 0.414 4.734 4.320 -0.000 0.000 0.208 118 A C 1.704 179.289 177.584 0.001 0.000 1.172 118 A CA 1.212 53.247 52.037 -0.003 0.000 0.786 118 A CB -0.877 18.120 19.000 -0.005 0.000 0.804 118 A HN 1.768 nan 8.150 nan 0.000 0.479 119 G N -2.047 106.755 108.800 0.004 0.000 2.195 119 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.224 119 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.224 119 G C 0.144 175.048 174.900 0.007 0.000 0.990 119 G CA 0.011 45.114 45.100 0.006 0.000 0.639 119 G HN 0.783 nan 8.290 nan 0.000 0.514 120 V N 2.326 122.244 119.914 0.006 0.000 2.461 120 V HA 0.450 4.570 4.120 -0.000 0.000 0.275 120 V C -1.629 174.474 176.094 0.015 0.000 1.047 120 V CA -1.554 60.750 62.300 0.007 0.000 0.955 120 V CB 1.392 33.216 31.823 0.001 0.000 0.988 120 V HN 0.111 nan 8.190 nan 0.000 0.471 121 P HA 0.174 nan 4.420 nan 0.000 0.268 121 P C -0.334 176.995 177.300 0.049 0.000 1.204 121 P CA 0.188 63.308 63.100 0.032 0.000 0.768 121 P CB 0.407 32.122 31.700 0.025 0.000 0.842 122 M N 2.070 121.719 119.600 0.081 0.000 2.367 122 M HA 0.485 4.965 4.480 -0.000 0.000 0.339 122 M C 0.601 177.010 176.300 0.182 0.000 1.177 122 M CA -0.806 54.560 55.300 0.110 0.000 1.068 122 M CB 1.504 34.161 32.600 0.096 0.000 1.602 122 M HN 0.321 nan 8.290 nan 0.000 0.457 123 A N 3.296 126.263 122.820 0.246 0.000 2.448 123 A HA 0.356 4.676 4.320 -0.000 0.000 0.239 123 A C -2.452 175.338 177.584 0.342 0.000 1.080 123 A CA -0.920 51.293 52.037 0.293 0.000 0.779 123 A CB -0.861 18.373 19.000 0.391 0.000 1.026 123 A HN 0.456 nan 8.150 nan 0.000 0.499 124 P HA 0.189 nan 4.420 nan 0.000 0.266 124 P C -0.495 176.911 177.300 0.177 0.000 1.195 124 P CA 0.837 64.017 63.100 0.132 0.000 0.768 124 P CB 0.361 32.086 31.700 0.041 0.000 0.838 125 H N 0.806 119.821 119.070 -0.093 0.000 2.967 125 H HA 0.540 5.095 4.556 -0.000 0.000 0.318 125 H C -1.563 173.617 175.328 -0.247 0.000 1.375 125 H CA -0.909 54.880 56.048 -0.432 0.000 1.132 125 H CB 0.630 29.862 29.762 -0.882 0.000 1.848 125 H HN 0.177 nan 8.280 nan 0.000 0.524 126 I N 1.902 122.307 120.570 -0.275 0.000 2.498 126 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 126 I C -0.600 175.519 176.117 0.003 0.000 1.032 126 I CA -0.861 60.349 61.300 -0.150 0.000 1.073 126 I CB 1.930 39.824 38.000 -0.177 0.000 1.251 126 I HN 0.388 nan 8.210 nan 0.000 0.426 127 N N 7.321 126.119 118.700 0.165 0.000 2.472 127 N HA 0.525 5.265 4.740 -0.000 0.000 0.277 127 N C -0.767 174.882 175.510 0.232 0.000 1.081 127 N CA -0.074 53.137 53.050 0.268 0.000 0.973 127 N CB 2.044 40.758 38.487 0.379 0.000 1.105 127 N HN 0.428 nan 8.380 nan 0.000 0.470 128 I N 0.800 121.516 120.570 0.243 0.000 2.509 128 I HA 0.243 4.413 4.170 -0.000 0.000 0.293 128 I C -0.246 176.004 176.117 0.222 0.000 1.020 128 I CA -0.532 60.866 61.300 0.163 0.000 1.088 128 I CB 1.873 39.954 38.000 0.135 0.000 1.267 128 I HN 0.231 nan 8.210 nan 0.000 0.430 129 S N 5.878 121.640 115.700 0.103 0.000 2.532 129 S HA 0.602 5.072 4.470 -0.000 0.000 0.299 129 S C -0.989 173.516 174.600 -0.159 0.000 1.105 129 S CA -0.464 57.722 58.200 -0.022 0.000 1.018 129 S CB 1.962 65.194 63.200 0.053 0.000 1.021 129 S HN 0.407 nan 8.310 nan 0.000 0.483 130 L N 3.993 125.029 121.223 -0.312 0.000 2.313 130 L HA 0.794 5.134 4.340 -0.000 0.000 0.283 130 L C -1.904 174.747 176.870 -0.364 0.000 1.013 130 L CA -0.191 54.513 54.840 -0.227 0.000 0.816 130 L CB 0.346 42.317 42.059 -0.147 0.000 1.236 130 L HN 0.523 nan 8.230 nan 0.000 0.419 131 F N 4.189 124.143 119.950 0.007 0.000 2.563 131 F HA 0.939 5.466 4.527 -0.001 0.000 0.316 131 F C 0.225 176.055 175.800 0.050 0.000 1.076 131 F CA -0.234 57.803 58.000 0.061 0.000 0.921 131 F CB 2.080 41.182 39.000 0.170 0.000 1.209 131 F HN 0.737 nan 8.300 nan 0.000 0.462 132 A N 1.675 124.612 122.820 0.196 0.000 2.583 132 A HA 0.612 4.932 4.320 -0.000 0.000 0.292 132 A C -0.994 176.615 177.584 0.042 0.000 1.045 132 A CA -1.304 50.792 52.037 0.099 0.000 0.672 132 A CB 1.242 20.276 19.000 0.057 0.000 1.283 132 A HN 0.866 nan 8.150 nan 0.000 0.419 133 R N 0.626 121.128 120.500 0.004 0.000 2.619 133 R HA 0.347 4.687 4.340 -0.000 0.000 0.268 133 R C 1.020 177.313 176.300 -0.012 0.000 0.990 133 R CA 0.863 56.951 56.100 -0.021 0.000 1.092 133 R CB -0.093 30.179 30.300 -0.047 0.000 0.935 133 R HN 2.539 nan 8.270 nan 0.000 0.415 134 G N 2.109 110.899 108.800 -0.016 0.000 2.267 134 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 134 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 134 G C 0.169 175.050 174.900 -0.032 0.000 0.998 134 G CA 0.268 45.356 45.100 -0.019 0.000 0.620 134 G HN 0.605 nan 8.290 nan 0.000 0.529 135 I N 2.007 122.558 120.570 -0.033 0.000 2.304 135 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 135 I C 0.981 177.076 176.117 -0.037 0.000 1.018 135 I CA -0.853 60.409 61.300 -0.063 0.000 1.260 135 I CB 1.233 39.182 38.000 -0.085 0.000 1.390 135 I HN 0.010 nan 8.210 nan 0.000 0.475 136 N N 5.946 124.615 118.700 -0.053 0.000 2.333 136 N HA 0.129 4.869 4.740 -0.000 0.000 0.178 136 N C 0.189 175.689 175.510 -0.016 0.000 1.018 136 N CA 0.929 53.964 53.050 -0.026 0.000 0.882 136 N CB 0.831 39.300 38.487 -0.031 0.000 0.984 136 N HN 0.503 nan 8.380 nan 0.000 0.434 137 I N 1.446 121.973 120.570 -0.073 0.000 2.582 137 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 137 I C -0.210 175.760 176.117 -0.245 0.000 1.066 137 I CA -0.908 60.334 61.300 -0.097 0.000 1.053 137 I CB 1.596 39.515 38.000 -0.135 0.000 1.241 137 I HN 0.092 nan 8.210 nan 0.000 0.421 138 H N 6.590 125.427 119.070 -0.388 0.000 2.929 138 H HA 0.213 4.769 4.556 -0.000 0.000 0.358 138 H C -1.402 173.514 175.328 -0.687 0.000 1.111 138 H CA -0.247 55.390 56.048 -0.685 0.000 1.409 138 H CB 0.496 29.455 29.762 -1.338 0.000 1.373 138 H HN 0.514 nan 8.280 nan 0.000 0.610 139 L N 3.463 124.304 121.223 -0.637 0.000 2.296 139 L HA 0.213 4.553 4.340 -0.000 0.000 0.286 139 L C 0.237 176.921 176.870 -0.310 0.000 1.023 139 L CA -0.639 53.843 54.840 -0.597 0.000 0.812 139 L CB 0.961 42.493 42.059 -0.879 0.000 1.223 139 L HN 0.553 nan 8.230 nan 0.000 0.421 140 H N 1.756 120.834 119.070 0.013 0.000 2.527 140 H HA 0.471 5.027 4.556 -0.000 0.000 0.321 140 H C -0.242 175.372 175.328 0.477 0.000 1.087 140 H CA -0.044 56.162 56.048 0.262 0.000 1.337 140 H CB 2.133 32.052 29.762 0.262 0.000 1.440 140 H HN 0.517 nan 8.280 nan 0.000 0.490 141 T N 2.247 117.163 114.554 0.602 0.000 2.731 141 T HA 0.491 4.841 4.350 -0.000 0.000 0.300 141 T C -0.960 174.041 174.700 0.501 0.000 1.283 141 T CA -0.774 61.609 62.100 0.472 0.000 1.005 141 T CB 1.822 70.860 68.868 0.284 0.000 1.420 141 T HN 0.609 nan 8.240 nan 0.000 0.503 142 R N 1.309 122.077 120.500 0.447 0.000 2.575 142 R HA 0.608 4.948 4.340 -0.000 0.000 0.293 142 R C -1.201 175.072 176.300 -0.045 0.000 0.983 142 R CA -0.734 55.511 56.100 0.242 0.000 0.887 142 R CB 1.991 32.488 30.300 0.329 0.000 1.184 142 R HN 0.542 nan 8.270 nan 0.000 0.445 143 L N 3.276 124.262 121.223 -0.394 0.000 2.309 143 L HA 0.537 4.877 4.340 -0.000 0.000 0.282 143 L C -1.439 174.902 176.870 -0.881 0.000 1.036 143 L CA -0.520 53.770 54.840 -0.916 0.000 0.806 143 L CB 0.740 42.089 42.059 -1.184 0.000 1.220 143 L HN 0.591 nan 8.230 nan 0.000 0.429 144 Y N 2.954 122.827 120.300 -0.712 0.000 2.598 144 Y HA 0.518 5.068 4.550 -0.000 0.000 0.340 144 Y C -0.745 174.742 175.900 -0.689 0.000 1.038 144 Y CA -0.344 57.450 58.100 -0.510 0.000 1.100 144 Y CB 2.020 40.382 38.460 -0.165 0.000 1.281 144 Y HN 0.382 nan 8.280 nan 0.000 0.488 145 F N 0.972 120.888 119.950 -0.056 0.000 2.436 145 F HA 0.201 4.728 4.527 -0.000 0.000 0.340 145 F C 0.887 176.714 175.800 0.045 0.000 1.113 145 F CA -1.098 56.814 58.000 -0.147 0.000 1.022 145 F CB 0.989 39.799 39.000 -0.316 0.000 1.128 145 F HN 0.545 nan 8.300 nan 0.000 0.466 146 D N 0.049 120.623 120.400 0.291 0.000 2.403 146 D HA -0.172 4.468 4.640 -0.000 0.000 0.227 146 D C 0.699 177.119 176.300 0.199 0.000 0.995 146 D CA 0.810 54.942 54.000 0.219 0.000 0.928 146 D CB -0.466 40.445 40.800 0.185 0.000 0.887 146 D HN 0.589 nan 8.370 nan 0.000 0.529 147 D N -0.623 119.925 120.400 0.247 0.000 2.431 147 D HA -0.022 4.617 4.640 -0.000 0.000 0.213 147 D C 0.522 176.895 176.300 0.121 0.000 1.130 147 D CA -0.106 53.997 54.000 0.172 0.000 0.834 147 D CB -0.192 40.727 40.800 0.198 0.000 0.985 147 D HN 0.100 nan 8.370 nan 0.000 0.504 148 E N 0.420 120.704 120.200 0.141 0.000 2.685 148 E HA 0.303 4.653 4.350 -0.000 0.000 0.208 148 E C 1.372 178.029 176.600 0.096 0.000 0.996 148 E CA -0.156 56.308 56.400 0.107 0.000 1.054 148 E CB 1.077 30.857 29.700 0.133 0.000 1.075 148 E HN 0.285 nan 8.360 nan 0.000 0.460 149 A N 0.995 123.864 122.820 0.082 0.000 1.954 149 A HA -0.344 3.976 4.320 -0.000 0.000 0.222 149 A C 2.122 179.727 177.584 0.035 0.000 1.199 149 A CA 1.878 53.947 52.037 0.054 0.000 0.657 149 A CB -0.320 18.706 19.000 0.044 0.000 0.823 149 A HN 0.270 nan 8.150 nan 0.000 0.463 150 Q N -1.507 118.313 119.800 0.033 0.000 2.083 150 Q HA 0.037 4.377 4.340 -0.000 0.000 0.198 150 Q C 2.496 178.510 176.000 0.025 0.000 0.969 150 Q CA 1.167 56.983 55.803 0.022 0.000 0.838 150 Q CB -0.297 28.451 28.738 0.017 0.000 0.900 150 Q HN 0.718 nan 8.270 nan 0.000 0.436 151 A N 1.297 124.142 122.820 0.041 0.000 1.898 151 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 151 A C 1.656 179.271 177.584 0.053 0.000 1.181 151 A CA 1.413 53.481 52.037 0.052 0.000 0.620 151 A CB -0.498 18.545 19.000 0.073 0.000 0.819 151 A HN 0.307 nan 8.150 nan 0.000 0.442 152 N N 0.622 119.356 118.700 0.057 0.000 2.348 152 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 152 N C 1.456 176.933 175.510 -0.055 0.000 1.019 152 N CA 1.382 54.428 53.050 -0.008 0.000 0.880 152 N CB -0.411 38.067 38.487 -0.015 0.000 0.965 152 N HN 0.523 nan 8.380 nan 0.000 0.437 153 A N -0.009 122.799 122.820 -0.020 0.000 2.195 153 A HA 0.094 4.414 4.320 -0.000 0.000 0.210 153 A C 1.611 179.179 177.584 -0.027 0.000 1.165 153 A CA 0.498 52.516 52.037 -0.030 0.000 0.806 153 A CB 0.252 19.243 19.000 -0.015 0.000 0.847 153 A HN 0.085 nan 8.150 nan 0.000 0.482 154 K N -1.038 119.353 120.400 -0.015 0.000 2.387 154 K HA 0.138 4.458 4.320 -0.000 0.000 0.203 154 K C -0.262 176.332 176.600 -0.009 0.000 1.030 154 K CA -0.196 56.086 56.287 -0.009 0.000 1.099 154 K CB 0.225 32.727 32.500 0.002 0.000 0.863 154 K HN 0.357 nan 8.250 nan 0.000 0.529 155 C N 4.469 123.756 119.300 -0.021 0.000 2.657 155 C HA 0.104 4.564 4.460 -0.000 0.000 0.404 155 C C -0.785 174.183 174.990 -0.036 0.000 1.369 155 C CA -1.741 57.268 59.018 -0.016 0.000 1.665 155 C CB 0.222 27.935 27.740 -0.044 0.000 2.453 155 C HN 0.337 nan 8.230 nan 0.000 0.599 156 P HA -0.087 nan 4.420 nan 0.000 0.225 156 P C 1.317 178.584 177.300 -0.054 0.000 1.148 156 P CA 1.329 64.408 63.100 -0.035 0.000 0.779 156 P CB 0.150 31.834 31.700 -0.028 0.000 0.780 157 V N -0.462 119.409 119.914 -0.072 0.000 2.492 157 V HA -0.083 4.036 4.120 -0.000 0.000 0.241 157 V C 2.488 178.544 176.094 -0.064 0.000 1.041 157 V CA 0.852 63.086 62.300 -0.110 0.000 1.057 157 V CB -1.022 30.687 31.823 -0.191 0.000 0.711 157 V HN -0.014 nan 8.190 nan 0.000 0.468 158 L N 0.793 121.950 121.223 -0.110 0.000 2.191 158 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 158 L C 1.983 178.811 176.870 -0.070 0.000 1.103 158 L CA 1.669 56.417 54.840 -0.152 0.000 0.769 158 L CB -1.103 40.724 42.059 -0.387 0.000 0.908 158 L HN 0.350 nan 8.230 nan 0.000 0.438 159 N N -0.966 117.700 118.700 -0.057 0.000 2.521 159 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 159 N C 1.678 177.182 175.510 -0.009 0.000 1.146 159 N CA 0.432 53.462 53.050 -0.033 0.000 0.893 159 N CB 0.254 38.722 38.487 -0.033 0.000 0.975 159 N HN 0.383 nan 8.380 nan 0.000 0.451 160 L N 0.373 121.599 121.223 0.006 0.000 2.270 160 L HA 0.150 4.490 4.340 -0.000 0.000 0.210 160 L C 0.582 177.483 176.870 0.051 0.000 1.104 160 L CA 0.228 55.084 54.840 0.026 0.000 0.804 160 L CB 0.064 42.141 42.059 0.030 0.000 0.937 160 L HN -0.009 nan 8.230 nan 0.000 0.450 161 I N 0.725 121.334 120.570 0.064 0.000 2.581 161 I HA -0.083 4.087 4.170 -0.000 0.000 0.285 161 I C 1.392 177.520 176.117 0.019 0.000 1.129 161 I CA 0.191 61.525 61.300 0.057 0.000 1.397 161 I CB 0.695 38.726 38.000 0.051 0.000 1.399 161 I HN 0.198 nan 8.210 nan 0.000 0.537 162 E N 4.388 124.598 120.200 0.016 0.000 2.038 162 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 162 E C 0.308 176.906 176.600 -0.003 0.000 1.000 162 E CA 0.888 57.291 56.400 0.006 0.000 0.803 162 E CB 0.009 29.713 29.700 0.006 0.000 0.750 162 E HN 0.558 nan 8.360 nan 0.000 0.448 163 Q N 0.399 120.195 119.800 -0.007 0.000 2.296 163 Q HA 0.122 4.462 4.340 -0.000 0.000 0.257 163 Q C -1.863 174.126 176.000 -0.019 0.000 0.942 163 Q CA -2.060 53.735 55.803 -0.013 0.000 0.939 163 Q CB 1.225 29.954 28.738 -0.016 0.000 1.198 163 Q HN -0.063 nan 8.270 nan 0.000 0.429 164 P HA -0.213 nan 4.420 nan 0.000 0.217 164 P C 0.597 177.881 177.300 -0.026 0.000 1.151 164 P CA 1.492 64.578 63.100 -0.024 0.000 0.849 164 P CB 0.487 32.175 31.700 -0.020 0.000 0.787 165 Q N -1.165 118.620 119.800 -0.024 0.000 2.291 165 Q HA -0.088 4.252 4.340 -0.000 0.000 0.206 165 Q C 2.046 178.025 176.000 -0.035 0.000 0.976 165 Q CA 1.135 56.922 55.803 -0.026 0.000 0.875 165 Q CB -0.531 28.192 28.738 -0.025 0.000 0.927 165 Q HN 0.315 nan 8.270 nan 0.000 0.450 166 R N 0.081 120.556 120.500 -0.040 0.000 2.119 166 R HA 0.087 4.427 4.340 -0.000 0.000 0.222 166 R C 2.074 178.338 176.300 -0.060 0.000 1.088 166 R CA 0.684 56.750 56.100 -0.057 0.000 0.984 166 R CB -0.043 30.220 30.300 -0.061 0.000 0.884 166 R HN 0.211 nan 8.270 nan 0.000 0.447 167 R N 1.012 121.483 120.500 -0.048 0.000 2.096 167 R HA -0.123 4.216 4.340 -0.000 0.000 0.235 167 R C 1.967 178.242 176.300 -0.043 0.000 1.127 167 R CA 1.296 57.361 56.100 -0.057 0.000 0.968 167 R CB -0.109 30.149 30.300 -0.069 0.000 0.861 167 R HN 0.352 nan 8.270 nan 0.000 0.440 168 E N -0.068 120.115 120.200 -0.028 0.000 2.160 168 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 168 E C 1.870 178.488 176.600 0.030 0.000 0.991 168 E CA 1.703 58.103 56.400 -0.001 0.000 0.810 168 E CB -0.174 29.526 29.700 0.000 0.000 0.742 168 E HN 0.471 nan 8.360 nan 0.000 0.466 169 T N -0.653 113.904 114.554 0.006 0.000 2.996 169 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 169 T C 1.631 176.431 174.700 0.167 0.000 1.126 169 T CA 0.680 62.795 62.100 0.025 0.000 1.103 169 T CB -0.156 68.668 68.868 -0.073 0.000 0.870 169 T HN 0.105 nan 8.240 nan 0.000 0.528 170 L N -0.455 120.868 121.223 0.167 0.000 2.607 170 L HA 0.441 4.781 4.340 -0.000 0.000 0.228 170 L C 0.140 177.112 176.870 0.170 0.000 1.123 170 L CA -0.156 54.844 54.840 0.266 0.000 0.890 170 L CB 0.015 42.194 42.059 0.200 0.000 1.103 170 L HN 0.260 nan 8.230 nan 0.000 0.468 171 I N 0.931 121.595 120.570 0.158 0.000 2.307 171 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 171 I C 0.694 176.889 176.117 0.130 0.000 1.021 171 I CA -0.008 61.344 61.300 0.086 0.000 1.224 171 I CB 1.365 39.412 38.000 0.079 0.000 1.376 171 I HN -0.059 nan 8.210 nan 0.000 0.470 172 A N 5.370 128.180 122.820 -0.015 0.000 2.450 172 A HA 0.619 4.938 4.320 -0.000 0.000 0.255 172 A C 0.439 178.169 177.584 0.243 0.000 1.096 172 A CA -0.472 51.626 52.037 0.102 0.000 0.778 172 A CB 0.031 18.924 19.000 -0.178 0.000 1.031 172 A HN 0.679 nan 8.150 nan 0.000 0.494 173 K N 3.212 123.768 120.400 0.260 0.000 2.267 173 K HA 0.408 4.728 4.320 -0.000 0.000 0.282 173 K C 0.243 176.969 176.600 0.209 0.000 1.078 173 K CA -0.509 55.904 56.287 0.211 0.000 0.903 173 K CB 0.279 32.857 32.500 0.130 0.000 1.111 173 K HN 0.919 nan 8.250 nan 0.000 0.475 174 R N 1.062 121.669 120.500 0.178 0.000 2.698 174 R HA 0.352 4.692 4.340 -0.000 0.000 0.266 174 R C 0.255 176.465 176.300 -0.149 0.000 1.026 174 R CA 0.978 56.968 56.100 -0.184 0.000 1.102 174 R CB -0.162 30.006 30.300 -0.221 0.000 0.978 174 R HN 1.049 nan 8.270 nan 0.000 0.436 175 C N -0.125 119.046 119.300 -0.215 0.000 3.266 175 C HA 0.605 5.065 4.460 -0.000 0.000 0.369 175 C C -1.494 173.417 174.990 -0.132 0.000 1.580 175 C CA -1.039 57.911 59.018 -0.112 0.000 1.165 175 C CB 1.394 29.102 27.740 -0.054 0.000 1.835 175 C HN 0.833 nan 8.230 nan 0.000 0.433 176 E N -0.286 119.867 120.200 -0.079 0.000 2.314 176 E HA 0.679 5.029 4.350 -0.000 0.000 0.272 176 E C -1.762 174.815 176.600 -0.037 0.000 0.884 176 E CA -0.601 55.760 56.400 -0.064 0.000 0.753 176 E CB 2.586 32.256 29.700 -0.050 0.000 1.213 176 E HN 0.535 nan 8.360 nan 0.000 0.432 177 V N 3.261 123.160 119.914 -0.024 0.000 2.447 177 V HA 0.121 4.241 4.120 -0.000 0.000 0.292 177 V C -0.977 175.121 176.094 0.007 0.000 1.021 177 V CA -0.717 61.579 62.300 -0.007 0.000 0.850 177 V CB 1.453 33.275 31.823 -0.003 0.000 1.005 177 V HN 0.787 nan 8.190 nan 0.000 0.426 178 D N 4.769 125.173 120.400 0.006 0.000 2.802 178 D HA -0.194 4.446 4.640 -0.000 0.000 0.229 178 D C 1.391 177.697 176.300 0.011 0.000 1.203 178 D CA 1.634 55.641 54.000 0.011 0.000 0.712 178 D CB -0.796 40.017 40.800 0.021 0.000 0.973 178 D HN 1.347 nan 8.370 nan 0.000 0.407 179 G N -0.493 108.308 108.800 0.002 0.000 2.196 179 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.268 179 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.268 179 G C 0.483 175.384 174.900 0.002 0.000 0.975 179 G CA 1.150 46.250 45.100 -0.001 0.000 0.648 179 G HN 0.605 nan 8.290 nan 0.000 0.538 180 K N 1.628 122.034 120.400 0.010 0.000 2.159 180 K HA 0.600 4.920 4.320 -0.000 0.000 0.266 180 K C 0.403 177.000 176.600 -0.006 0.000 0.975 180 K CA -0.204 56.095 56.287 0.021 0.000 0.865 180 K CB 0.705 33.237 32.500 0.054 0.000 1.087 180 K HN 0.041 nan 8.250 nan 0.000 0.446 181 T N 2.870 117.416 114.554 -0.014 0.000 2.761 181 T HA 0.448 4.797 4.350 -0.000 0.000 0.287 181 T C -0.221 174.430 174.700 -0.082 0.000 0.931 181 T CA -0.248 61.802 62.100 -0.083 0.000 1.164 181 T CB 0.293 69.117 68.868 -0.073 0.000 0.876 181 T HN 0.570 nan 8.240 nan 0.000 0.534 182 A N 3.630 126.355 122.820 -0.158 0.000 2.380 182 A HA 0.816 5.136 4.320 -0.000 0.000 0.315 182 A C -1.415 176.066 177.584 -0.172 0.000 1.101 182 A CA -0.909 51.083 52.037 -0.075 0.000 0.771 182 A CB 1.191 20.163 19.000 -0.048 0.000 1.287 182 A HN 0.756 nan 8.150 nan 0.000 0.436 183 Y N -0.041 120.292 120.300 0.056 0.000 2.442 183 Y HA 0.627 5.176 4.550 -0.000 0.000 0.344 183 Y C 0.311 176.233 175.900 0.037 0.000 0.976 183 Y CA -0.480 57.667 58.100 0.079 0.000 1.040 183 Y CB 2.022 40.574 38.460 0.154 0.000 1.228 183 Y HN 0.812 nan 8.280 nan 0.000 0.451 184 R N 2.337 122.959 120.500 0.203 0.000 2.540 184 R HA 0.620 4.960 4.340 -0.000 0.000 0.287 184 R C -1.966 174.498 176.300 0.272 0.000 0.980 184 R CA -0.571 55.601 56.100 0.120 0.000 0.966 184 R CB 0.814 31.154 30.300 0.068 0.000 1.106 184 R HN 0.630 nan 8.270 nan 0.000 0.480 185 F N 3.915 123.866 119.950 0.001 0.000 3.228 185 F HA 0.294 4.821 4.527 -0.000 0.000 0.390 185 F C -1.416 174.466 175.800 0.136 0.000 1.235 185 F CA -1.147 56.903 58.000 0.084 0.000 1.236 185 F CB 0.631 39.734 39.000 0.171 0.000 1.855 185 F HN 0.525 nan 8.300 nan 0.000 0.647 186 D N 4.710 125.023 120.400 -0.146 0.000 2.339 186 D HA 0.414 5.054 4.640 -0.000 0.000 0.245 186 D C 0.098 176.147 176.300 -0.418 0.000 1.115 186 D CA 0.310 54.218 54.000 -0.154 0.000 0.917 186 D CB 1.973 42.814 40.800 0.069 0.000 1.192 186 D HN 0.383 nan 8.370 nan 0.000 0.428 187 I N 1.641 122.106 120.570 -0.175 0.000 2.389 187 I HA 0.240 4.410 4.170 -0.000 0.000 0.288 187 I C 0.153 176.308 176.117 0.063 0.000 0.999 187 I CA -0.711 60.489 61.300 -0.168 0.000 1.129 187 I CB 1.190 39.140 38.000 -0.084 0.000 1.288 187 I HN -0.051 nan 8.210 nan 0.000 0.444 188 R N 6.247 126.765 120.500 0.030 0.000 2.229 188 R HA 0.391 4.731 4.340 -0.000 0.000 0.332 188 R C 0.564 176.957 176.300 0.156 0.000 0.989 188 R CA -0.583 55.577 56.100 0.099 0.000 0.842 188 R CB 1.714 32.019 30.300 0.007 0.000 1.119 188 R HN 0.635 nan 8.270 nan 0.000 0.456 189 I N 1.006 121.687 120.570 0.184 0.000 2.315 189 I HA -0.223 3.946 4.170 -0.000 0.000 0.248 189 I C 1.144 177.359 176.117 0.162 0.000 1.117 189 I CA 1.602 63.019 61.300 0.195 0.000 1.404 189 I CB 0.105 38.143 38.000 0.064 0.000 1.071 189 I HN 0.557 nan 8.210 nan 0.000 0.419 190 Q N -1.004 118.854 119.800 0.096 0.000 2.511 190 Q HA 0.491 4.831 4.340 -0.000 0.000 0.289 190 Q C -0.300 175.714 176.000 0.024 0.000 1.021 190 Q CA -0.143 55.694 55.803 0.057 0.000 0.785 190 Q CB 1.996 30.753 28.738 0.031 0.000 1.472 190 Q HN 0.248 nan 8.270 nan 0.000 0.411 191 G N 1.675 110.480 108.800 0.008 0.000 2.508 191 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 191 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 191 G C -0.864 174.019 174.900 -0.029 0.000 1.287 191 G CA -0.077 45.014 45.100 -0.016 0.000 0.916 191 G HN 0.739 nan 8.290 nan 0.000 0.574 192 E N 1.564 121.736 120.200 -0.046 0.000 2.328 192 E HA 0.399 4.749 4.350 -0.000 0.000 0.265 192 E C 1.322 177.881 176.600 -0.068 0.000 1.057 192 E CA 0.986 57.353 56.400 -0.055 0.000 0.916 192 E CB -0.383 29.279 29.700 -0.063 0.000 0.993 192 E HN 2.398 nan 8.360 nan 0.000 0.446 193 G N 4.146 112.908 108.800 -0.063 0.000 2.157 193 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 193 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 193 G C 0.158 175.010 174.900 -0.080 0.000 0.979 193 G CA 0.267 45.322 45.100 -0.074 0.000 0.650 193 G HN 0.686 nan 8.290 nan 0.000 0.529 194 E N 1.669 121.830 120.200 -0.064 0.000 3.025 194 E HA 0.164 4.514 4.350 -0.000 0.000 0.248 194 E C 0.731 177.236 176.600 -0.158 0.000 0.938 194 E CA 0.753 57.119 56.400 -0.057 0.000 0.958 194 E CB 0.093 29.780 29.700 -0.023 0.000 0.898 194 E HN 0.323 nan 8.360 nan 0.000 0.537 195 T N 3.266 117.673 114.554 -0.245 0.000 2.940 195 T HA 0.046 4.396 4.350 -0.000 0.000 0.309 195 T C 0.104 174.274 174.700 -0.884 0.000 1.056 195 T CA -0.654 61.145 62.100 -0.501 0.000 1.137 195 T CB 0.869 69.385 68.868 -0.587 0.000 0.976 195 T HN 0.221 nan 8.240 nan 0.000 0.547 196 V N 4.146 123.645 119.914 -0.692 0.000 2.655 196 V HA 0.235 4.355 4.120 -0.000 0.000 0.300 196 V C -0.200 175.167 176.094 -1.211 0.000 1.044 196 V CA 0.252 62.109 62.300 -0.739 0.000 1.095 196 V CB -0.276 31.224 31.823 -0.539 0.000 0.952 196 V HN 0.619 nan 8.190 nan 0.000 0.485 197 F N 4.032 123.744 119.950 -0.397 0.000 2.561 197 F HA 0.744 5.271 4.527 0.000 0.000 0.321 197 F C -0.233 175.366 175.800 -0.336 0.000 1.065 197 F CA -0.944 56.841 58.000 -0.357 0.000 0.934 197 F CB 1.550 40.457 39.000 -0.156 0.000 1.215 197 F HN 0.238 nan 8.300 nan 0.000 0.471 198 F N 0.205 120.348 119.950 0.322 0.000 2.575 198 F HA 0.500 5.027 4.527 -0.000 0.000 0.330 198 F C -0.441 175.430 175.800 0.117 0.000 1.056 198 F CA -1.131 57.004 58.000 0.225 0.000 0.964 198 F CB 1.375 40.570 39.000 0.325 0.000 1.258 198 F HN 0.236 nan 8.300 nan 0.000 0.484 199 D N 0.868 121.449 120.400 0.301 0.000 2.787 199 D HA 0.560 5.200 4.640 -0.000 0.000 0.246 199 D C -1.260 175.084 176.300 0.073 0.000 1.150 199 D CA -0.183 53.838 54.000 0.035 0.000 0.864 199 D CB 1.270 42.096 40.800 0.043 0.000 1.481 199 D HN 0.292 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.930 119.950 -0.033 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.954 58.000 -0.076 0.000 1.383 200 F CB 0.000 38.915 39.000 -0.142 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574