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 3n99_1_O DATA FIRST_RESID -1 DATA SEQUENCE GHMRTNKDRL VRISVVGEIA PAKMRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVM ARRKEEEIPL MTLSCIGNEV IVMSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLMVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VMNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHMMGSGIGA SSSASTDYDI DATA SEQUENCE MASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI MTGDESKILP EEVERANISD YL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.664 174.900 -0.394 0.000 0.946 -1 G CA 0.000 44.944 45.100 -0.261 0.000 0.502 0 H N 0.875 119.952 119.070 0.011 0.000 2.690 0 H HA 0.549 5.105 4.556 0.000 0.000 0.368 0 H C 0.546 175.906 175.328 0.054 0.000 1.150 0 H CA -1.006 55.055 56.048 0.021 0.000 1.174 0 H CB 2.011 31.788 29.762 0.025 0.000 1.684 0 H HN 0.306 nan 8.280 nan 0.000 0.538 1 M N 1.671 121.408 119.600 0.227 0.000 2.250 1 M HA 0.110 4.590 4.480 0.000 0.000 0.325 1 M C 0.393 176.793 176.300 0.167 0.000 1.084 1 M CA 0.542 55.961 55.300 0.198 0.000 1.161 1 M CB 0.499 33.243 32.600 0.239 0.000 1.481 1 M HN 0.397 nan 8.290 nan 0.000 0.449 2 R N 1.426 122.004 120.500 0.130 0.000 2.347 2 R HA 0.228 4.568 4.340 0.000 0.000 0.304 2 R C -0.103 176.239 176.300 0.069 0.000 1.072 2 R CA 0.145 56.296 56.100 0.086 0.000 0.980 2 R CB 0.550 30.882 30.300 0.053 0.000 0.986 2 R HN 0.768 nan 8.270 nan 0.000 0.448 3 T N -0.957 113.625 114.554 0.047 0.000 2.887 3 T HA 0.167 4.517 4.350 0.000 0.000 0.292 3 T C 0.398 175.102 174.700 0.006 0.000 1.087 3 T CA -1.109 60.996 62.100 0.007 0.000 1.009 3 T CB 1.384 70.233 68.868 -0.032 0.000 1.203 3 T HN 0.580 nan 8.240 nan 0.000 0.518 4 N N 0.461 119.153 118.700 -0.014 0.000 2.375 4 N HA 0.011 4.751 4.740 0.000 0.000 0.220 4 N C 1.083 176.603 175.510 0.018 0.000 1.170 4 N CA -0.399 52.652 53.050 0.003 0.000 0.833 4 N CB -0.216 38.267 38.487 -0.006 0.000 1.069 4 N HN 0.935 nan 8.380 nan 0.000 0.479 5 K N -0.219 120.194 120.400 0.021 0.000 2.211 5 K HA -0.136 4.184 4.320 0.000 0.000 0.204 5 K C 0.247 176.961 176.600 0.189 0.000 1.047 5 K CA 1.365 57.692 56.287 0.067 0.000 0.935 5 K CB 0.011 32.538 32.500 0.046 0.000 0.728 5 K HN -0.085 nan 8.250 nan 0.000 0.452 6 D N 0.995 121.476 120.400 0.136 0.000 2.317 6 D HA -0.039 4.601 4.640 0.000 0.000 0.211 6 D C 1.365 177.730 176.300 0.109 0.000 0.966 6 D CA 0.722 54.800 54.000 0.130 0.000 0.876 6 D CB 0.100 40.951 40.800 0.085 0.000 0.927 6 D HN 0.351 nan 8.370 nan 0.000 0.519 7 R N -0.158 120.398 120.500 0.093 0.000 2.317 7 R HA 0.213 4.553 4.340 0.000 0.000 0.208 7 R C 0.514 176.872 176.300 0.097 0.000 0.914 7 R CA -0.086 56.058 56.100 0.075 0.000 1.060 7 R CB 0.424 30.752 30.300 0.047 0.000 1.015 7 R HN 0.092 nan 8.270 nan 0.000 0.498 8 L N 1.289 122.609 121.223 0.161 0.000 2.371 8 L HA 0.196 4.536 4.340 0.000 0.000 0.272 8 L C 0.097 177.110 176.870 0.240 0.000 1.124 8 L CA -0.524 54.436 54.840 0.200 0.000 0.816 8 L CB 1.271 43.475 42.059 0.241 0.000 1.129 8 L HN -0.178 nan 8.230 nan 0.000 0.448 9 V N 3.641 123.666 119.914 0.186 0.000 2.465 9 V HA 0.317 4.437 4.120 0.000 0.000 0.279 9 V C 0.274 176.481 176.094 0.188 0.000 1.045 9 V CA -0.506 61.876 62.300 0.136 0.000 0.938 9 V CB 1.417 33.290 31.823 0.083 0.000 0.986 9 V HN 0.653 nan 8.190 nan 0.000 0.467 10 R N 4.111 124.657 120.500 0.076 0.000 2.294 10 R HA 0.745 5.085 4.340 0.000 0.000 0.319 10 R C -1.108 175.201 176.300 0.015 0.000 0.984 10 R CA -0.400 55.708 56.100 0.014 0.000 0.861 10 R CB 1.190 31.349 30.300 -0.234 0.000 1.104 10 R HN 0.757 nan 8.270 nan 0.000 0.451 11 I N 2.063 122.661 120.570 0.046 0.000 2.827 11 I HA 0.206 4.376 4.170 0.000 0.000 0.298 11 I C -0.658 175.480 176.117 0.035 0.000 1.235 11 I CA -0.605 60.715 61.300 0.033 0.000 1.021 11 I CB 2.413 40.439 38.000 0.043 0.000 1.259 11 I HN 0.736 nan 8.210 nan 0.000 0.427 12 S N 5.909 121.622 115.700 0.021 0.000 2.498 12 S HA 0.417 4.887 4.470 0.000 0.000 0.281 12 S C -0.609 174.007 174.600 0.027 0.000 1.265 12 S CA -0.532 57.680 58.200 0.020 0.000 1.071 12 S CB 0.687 63.893 63.200 0.011 0.000 0.894 12 S HN 0.356 nan 8.310 nan 0.000 0.491 13 V N 4.978 124.912 119.914 0.033 0.000 2.409 13 V HA 0.505 4.625 4.120 0.000 0.000 0.291 13 V C 0.180 176.292 176.094 0.030 0.000 1.020 13 V CA -0.704 61.616 62.300 0.034 0.000 0.848 13 V CB 1.411 33.260 31.823 0.044 0.000 0.990 13 V HN 0.953 nan 8.190 nan 0.000 0.430 14 V N 2.842 122.771 119.914 0.025 0.000 2.732 14 V HA 1.128 5.248 4.120 0.000 0.000 0.310 14 V C 0.279 176.386 176.094 0.022 0.000 1.053 14 V CA 0.123 62.436 62.300 0.022 0.000 0.957 14 V CB 1.441 33.273 31.823 0.015 0.000 1.018 14 V HN 0.946 nan 8.190 nan 0.000 0.452 15 G N 2.462 111.274 108.800 0.019 0.000 2.731 15 G HA2 0.740 4.700 3.960 0.000 0.000 0.309 15 G HA3 0.740 4.700 3.960 0.000 0.000 0.309 15 G C -1.286 173.617 174.900 0.005 0.000 1.273 15 G CA -0.165 44.943 45.100 0.014 0.000 0.798 15 G HN 1.231 nan 8.290 nan 0.000 0.509 16 E N -1.253 118.943 120.200 -0.006 0.000 2.408 16 E HA 0.567 4.917 4.350 0.000 0.000 0.275 16 E C -1.091 175.486 176.600 -0.038 0.000 0.935 16 E CA -0.991 55.399 56.400 -0.017 0.000 0.775 16 E CB 2.136 31.826 29.700 -0.018 0.000 1.277 16 E HN 0.399 nan 8.360 nan 0.000 0.455 17 I N 1.621 122.165 120.570 -0.044 0.000 2.618 17 I HA 0.190 4.360 4.170 0.000 0.000 0.284 17 I C 0.395 176.458 176.117 -0.091 0.000 1.146 17 I CA -0.084 61.176 61.300 -0.067 0.000 1.425 17 I CB 0.768 38.731 38.000 -0.062 0.000 1.383 17 I HN 0.625 nan 8.210 nan 0.000 0.562 18 A N 9.637 132.363 122.820 -0.156 0.000 2.340 18 A HA 0.578 4.898 4.320 0.000 0.000 0.268 18 A C -2.208 175.309 177.584 -0.113 0.000 1.100 18 A CA -1.386 50.544 52.037 -0.178 0.000 0.803 18 A CB -0.008 18.723 19.000 -0.449 0.000 1.043 18 A HN 0.465 nan 8.150 nan 0.000 0.488 19 P HA 0.269 nan 4.420 nan 0.000 0.272 19 P C -0.138 177.153 177.300 -0.014 0.000 1.240 19 P CA -0.048 63.035 63.100 -0.028 0.000 0.791 19 P CB 0.562 32.258 31.700 -0.007 0.000 0.978 20 A N 2.161 124.978 122.820 -0.005 0.000 2.520 20 A HA 0.140 4.460 4.320 0.000 0.000 0.245 20 A C 0.315 177.911 177.584 0.020 0.000 1.072 20 A CA 0.384 52.427 52.037 0.010 0.000 0.761 20 A CB -0.576 18.429 19.000 0.008 0.000 1.004 20 A HN 0.425 nan 8.150 nan 0.000 0.499 21 K N 1.881 122.301 120.400 0.033 0.000 2.324 21 K HA 0.710 5.031 4.320 0.000 0.000 0.253 21 K C -1.119 175.478 176.600 -0.004 0.000 0.932 21 K CA -0.201 56.097 56.287 0.019 0.000 0.799 21 K CB 2.094 34.615 32.500 0.035 0.000 1.154 21 K HN 0.802 nan 8.250 nan 0.000 0.425 22 M N 2.067 121.658 119.600 -0.015 0.000 2.322 22 M HA 0.367 4.847 4.480 0.000 0.000 0.286 22 M C 0.284 176.568 176.300 -0.027 0.000 1.111 22 M CA -0.624 54.661 55.300 -0.025 0.000 0.941 22 M CB 2.542 35.128 32.600 -0.023 0.000 1.671 22 M HN 0.419 nan 8.290 nan 0.000 0.470 23 R N 0.177 120.659 120.500 -0.030 0.000 2.276 23 R HA 0.243 4.583 4.340 0.000 0.000 0.196 23 R C 0.420 176.714 176.300 -0.011 0.000 0.961 23 R CA 0.209 56.295 56.100 -0.023 0.000 1.024 23 R CB 0.613 30.896 30.300 -0.028 0.000 0.940 23 R HN 0.631 nan 8.270 nan 0.000 0.480 24 S N -0.491 115.203 115.700 -0.011 0.000 2.547 24 S HA 0.279 4.749 4.470 0.000 0.000 0.270 24 S C -2.261 172.309 174.600 -0.049 0.000 1.150 24 S CA -1.443 56.753 58.200 -0.006 0.000 0.850 24 S CB 1.899 65.132 63.200 0.055 0.000 1.118 24 S HN -0.169 nan 8.310 nan 0.000 0.461 25 P HA 0.043 nan 4.420 nan 0.000 0.221 25 P C -0.351 176.807 177.300 -0.238 0.000 1.150 25 P CA 0.943 63.891 63.100 -0.252 0.000 0.800 25 P CB -0.141 31.294 31.700 -0.441 0.000 0.787 26 Y N -0.018 120.287 120.300 0.008 0.000 2.334 26 Y HA 0.355 4.906 4.550 0.000 0.000 0.328 26 Y C 0.960 176.866 175.900 0.010 0.000 1.130 26 Y CA -0.726 57.381 58.100 0.012 0.000 1.163 26 Y CB 1.014 39.481 38.460 0.011 0.000 1.207 26 Y HN -0.247 nan 8.280 nan 0.000 0.471 27 S N 2.067 117.885 115.700 0.198 0.000 2.451 27 S HA 0.504 4.974 4.470 0.000 0.000 0.301 27 S C -0.637 174.021 174.600 0.098 0.000 1.116 27 S CA -0.820 57.449 58.200 0.115 0.000 1.093 27 S CB 1.033 64.288 63.200 0.091 0.000 1.017 27 S HN 0.348 nan 8.310 nan 0.000 0.482 28 V N 4.135 124.088 119.914 0.065 0.000 2.461 28 V HA 0.334 4.454 4.120 0.000 0.000 0.275 28 V C 1.011 177.132 176.094 0.045 0.000 1.047 28 V CA -0.591 61.733 62.300 0.040 0.000 0.955 28 V CB 1.042 32.883 31.823 0.031 0.000 0.988 28 V HN 1.034 nan 8.190 nan 0.000 0.471 29 T N 0.799 115.376 114.554 0.038 0.000 2.816 29 T HA 0.152 4.502 4.350 0.000 0.000 0.282 29 T C 1.460 176.188 174.700 0.046 0.000 0.993 29 T CA 0.195 62.322 62.100 0.045 0.000 0.994 29 T CB 1.134 70.025 68.868 0.038 0.000 1.025 29 T HN 0.828 nan 8.240 nan 0.000 0.529 30 T N -1.621 112.965 114.554 0.053 0.000 2.915 30 T HA -0.055 4.295 4.350 0.000 0.000 0.269 30 T C 1.251 175.973 174.700 0.037 0.000 1.071 30 T CA 1.004 63.135 62.100 0.053 0.000 1.132 30 T CB -0.533 68.370 68.868 0.058 0.000 0.878 30 T HN 0.671 nan 8.240 nan 0.000 0.479 31 E N 1.272 121.490 120.200 0.030 0.000 2.511 31 E HA 0.351 4.701 4.350 0.000 0.000 0.196 31 E C 1.511 178.118 176.600 0.012 0.000 1.066 31 E CA 0.498 56.910 56.400 0.020 0.000 0.871 31 E CB -0.635 29.075 29.700 0.017 0.000 0.863 31 E HN 0.664 nan 8.360 nan 0.000 0.520 32 G N 1.207 110.015 108.800 0.012 0.000 2.176 32 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 32 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 32 G C 0.426 175.316 174.900 -0.017 0.000 1.024 32 G CA 0.641 45.741 45.100 -0.000 0.000 0.755 32 G HN 0.409 nan 8.290 nan 0.000 0.507 33 T N -2.925 111.621 114.554 -0.014 0.000 2.948 33 T HA 0.836 5.186 4.350 0.000 0.000 0.285 33 T C 0.201 174.877 174.700 -0.039 0.000 1.019 33 T CA -0.277 61.804 62.100 -0.032 0.000 1.013 33 T CB 2.581 71.442 68.868 -0.012 0.000 1.117 33 T HN 1.616 nan 8.240 nan 0.000 0.533 34 V N -0.841 119.026 119.914 -0.078 0.000 2.628 34 V HA 0.837 4.957 4.120 0.000 0.000 0.306 34 V C -0.590 175.534 176.094 0.050 0.000 1.045 34 V CA -1.239 61.017 62.300 -0.072 0.000 0.905 34 V CB 1.307 32.898 31.823 -0.386 0.000 0.997 34 V HN 1.022 nan 8.190 nan 0.000 0.436 35 R N 2.342 122.931 120.500 0.148 0.000 2.744 35 R HA 0.757 5.098 4.340 0.000 0.000 0.279 35 R C -1.569 174.860 176.300 0.215 0.000 0.977 35 R CA -0.863 55.336 56.100 0.165 0.000 0.906 35 R CB 2.727 33.090 30.300 0.106 0.000 1.197 35 R HN 0.670 nan 8.270 nan 0.000 0.463 36 V N 5.263 125.277 119.914 0.167 0.000 2.334 36 V HA 0.414 4.534 4.120 0.000 0.000 0.267 36 V C 0.079 176.210 176.094 0.060 0.000 1.040 36 V CA -0.277 62.071 62.300 0.080 0.000 0.866 36 V CB 0.230 32.058 31.823 0.009 0.000 1.019 36 V HN 0.585 nan 8.190 nan 0.000 0.468 37 I N 2.769 123.373 120.570 0.056 0.000 2.894 37 I HA 0.706 4.876 4.170 0.000 0.000 0.302 37 I C -2.922 173.222 176.117 0.045 0.000 1.188 37 I CA -2.797 58.538 61.300 0.058 0.000 1.014 37 I CB 2.318 40.365 38.000 0.077 0.000 1.242 37 I HN 0.265 nan 8.210 nan 0.000 0.430 38 P HA 0.213 nan 4.420 nan 0.000 0.267 38 P C -0.225 177.096 177.300 0.035 0.000 1.200 38 P CA -0.133 62.987 63.100 0.034 0.000 0.772 38 P CB 1.100 32.821 31.700 0.035 0.000 0.855 39 V N 1.649 121.578 119.914 0.025 0.000 6.981 39 V HA 0.347 4.467 4.120 0.000 0.000 0.267 39 V C 0.494 176.602 176.094 0.025 0.000 1.691 39 V CA -0.355 61.963 62.300 0.029 0.000 0.587 39 V CB -0.495 31.335 31.823 0.012 0.000 1.625 39 V HN 0.356 nan 8.190 nan 0.000 0.354 40 L N -0.216 121.023 121.223 0.026 0.000 2.397 40 L HA 1.041 5.381 4.340 0.000 0.000 0.266 40 L C 0.381 177.309 176.870 0.096 0.000 1.040 40 L CA 0.276 55.155 54.840 0.065 0.000 0.800 40 L CB 0.061 42.163 42.059 0.071 0.000 1.324 40 L HN 1.080 nan 8.230 nan 0.000 0.469 41 G N -2.030 106.868 108.800 0.162 0.000 2.728 41 G HA2 0.441 4.402 3.960 0.000 0.000 0.294 41 G HA3 0.441 4.402 3.960 0.000 0.000 0.294 41 G C 0.137 175.018 174.900 -0.031 0.000 1.342 41 G CA -0.339 44.813 45.100 0.087 0.000 0.866 41 G HN 2.626 nan 8.290 nan 0.000 0.534 42 G N -1.819 106.928 108.800 -0.088 0.000 2.782 42 G HA2 0.216 4.176 3.960 0.000 0.000 0.228 42 G HA3 0.216 4.176 3.960 0.000 0.000 0.228 42 G C -0.127 174.681 174.900 -0.153 0.000 1.372 42 G CA 0.076 45.115 45.100 -0.101 0.000 0.862 42 G HN 1.751 nan 8.290 nan 0.000 0.547 43 I N 1.175 121.608 120.570 -0.228 0.000 2.301 43 I HA 0.330 4.500 4.170 0.000 0.000 0.292 43 I C 0.736 176.535 176.117 -0.529 0.000 1.046 43 I CA -0.187 60.875 61.300 -0.397 0.000 1.282 43 I CB 1.328 39.003 38.000 -0.541 0.000 1.409 43 I HN 0.426 nan 8.210 nan 0.000 0.484 44 T N 6.273 120.612 114.554 -0.358 0.000 2.727 44 T HA 0.187 4.537 4.350 0.000 0.000 0.298 44 T C 0.766 175.295 174.700 -0.285 0.000 0.942 44 T CA -0.110 61.827 62.100 -0.272 0.000 0.997 44 T CB 0.286 69.044 68.868 -0.184 0.000 0.917 44 T HN 0.327 nan 8.240 nan 0.000 0.487 45 Y N 2.175 122.444 120.300 -0.051 0.000 2.395 45 Y HA -0.004 4.546 4.550 0.000 0.000 0.293 45 Y C 2.190 178.069 175.900 -0.035 0.000 1.123 45 Y CA 0.440 58.521 58.100 -0.032 0.000 1.227 45 Y CB 0.128 38.577 38.460 -0.018 0.000 1.012 45 Y HN 0.603 nan 8.280 nan 0.000 0.552 46 N N -1.104 117.625 118.700 0.047 0.000 2.241 46 N HA 0.117 4.857 4.740 0.000 0.000 0.238 46 N C -1.065 174.349 175.510 -0.159 0.000 1.244 46 N CA 0.194 53.255 53.050 0.019 0.000 0.880 46 N CB 0.078 38.618 38.487 0.087 0.000 1.179 46 N HN -0.018 nan 8.380 nan 0.000 0.513 47 V N 1.451 121.195 119.914 -0.283 0.000 2.531 47 V HA 0.501 4.621 4.120 0.000 0.000 0.301 47 V C -0.313 175.685 176.094 -0.161 0.000 1.034 47 V CA -0.722 61.317 62.300 -0.435 0.000 0.865 47 V CB 1.726 33.082 31.823 -0.780 0.000 0.995 47 V HN 0.389 nan 8.190 nan 0.000 0.424 48 K N 2.651 123.025 120.400 -0.043 0.000 2.495 48 K HA 0.761 5.081 4.320 0.000 0.000 0.268 48 K C -1.094 175.539 176.600 0.055 0.000 1.008 48 K CA -0.914 55.400 56.287 0.046 0.000 0.882 48 K CB 2.260 34.834 32.500 0.124 0.000 1.443 48 K HN 0.293 nan 8.250 nan 0.000 0.447 49 V N 1.240 121.189 119.914 0.058 0.000 2.694 49 V HA 0.276 4.396 4.120 0.000 0.000 0.306 49 V C 1.080 177.170 176.094 -0.006 0.000 1.054 49 V CA 2.514 64.817 62.300 0.006 0.000 1.161 49 V CB -0.073 31.726 31.823 -0.040 0.000 0.916 49 V HN 1.119 nan 8.190 nan 0.000 0.490 50 G N 4.542 113.343 108.800 0.003 0.000 2.279 50 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 50 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 50 G C 0.020 174.957 174.900 0.061 0.000 1.015 50 G CA 0.149 45.253 45.100 0.007 0.000 0.621 50 G HN 0.743 nan 8.290 nan 0.000 0.506 51 D N 0.897 121.365 120.400 0.114 0.000 2.360 51 D HA 0.482 5.122 4.640 0.000 0.000 0.242 51 D C 0.833 177.262 176.300 0.215 0.000 1.184 51 D CA 0.537 54.662 54.000 0.207 0.000 0.930 51 D CB 1.099 42.108 40.800 0.349 0.000 1.161 51 D HN 0.214 nan 8.370 nan 0.000 0.447 52 S N -0.377 115.466 115.700 0.239 0.000 2.558 52 S HA 0.175 4.645 4.470 0.000 0.000 0.288 52 S C 1.040 175.828 174.600 0.313 0.000 1.318 52 S CA -0.103 58.222 58.200 0.209 0.000 1.056 52 S CB 0.633 63.893 63.200 0.101 0.000 0.853 52 S HN 0.433 nan 8.310 nan 0.000 0.505 53 A N 4.524 127.452 122.820 0.180 0.000 2.119 53 A HA 0.215 4.535 4.320 0.000 0.000 0.216 53 A C 0.149 177.681 177.584 -0.085 0.000 1.152 53 A CA 0.680 52.737 52.037 0.033 0.000 0.708 53 A CB -0.212 18.689 19.000 -0.165 0.000 0.805 53 A HN 0.807 nan 8.150 nan 0.000 0.460 54 Y N -2.269 118.091 120.300 0.100 0.000 2.568 54 Y HA 0.506 5.056 4.550 0.000 0.000 0.327 54 Y C 1.515 177.339 175.900 -0.126 0.000 1.163 54 Y CA -0.125 57.991 58.100 0.026 0.000 1.219 54 Y CB 1.198 39.650 38.460 -0.014 0.000 1.308 54 Y HN 0.245 nan 8.280 nan 0.000 0.503 55 G N -0.667 108.165 108.800 0.054 0.000 2.179 55 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 55 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 55 G C -0.598 174.136 174.900 -0.275 0.000 0.977 55 G CA -0.376 44.632 45.100 -0.153 0.000 0.641 55 G HN 0.545 nan 8.290 nan 0.000 0.533 56 W N 0.306 121.635 121.300 0.049 0.000 2.365 56 W HA 0.669 5.329 4.660 0.000 0.000 0.316 56 W C 0.677 177.217 176.519 0.035 0.000 1.164 56 W CA -0.428 56.939 57.345 0.036 0.000 1.204 56 W CB 1.313 30.788 29.460 0.024 0.000 1.213 56 W HN 0.439 nan 8.180 nan 0.000 0.539 57 A N 3.373 126.357 122.820 0.274 0.000 3.026 57 A HA 0.581 4.901 4.320 0.000 0.000 0.272 57 A C 0.354 178.040 177.584 0.170 0.000 1.782 57 A CA 0.414 52.557 52.037 0.176 0.000 1.451 57 A CB -1.010 18.069 19.000 0.132 0.000 1.081 57 A HN 0.742 nan 8.150 nan 0.000 0.611 58 G N -0.328 108.573 108.800 0.169 0.000 2.608 58 G HA2 0.500 4.460 3.960 0.000 0.000 0.291 58 G HA3 0.500 4.460 3.960 0.000 0.000 0.291 58 G C -2.049 172.910 174.900 0.100 0.000 1.425 58 G CA -0.419 44.754 45.100 0.122 0.000 0.787 58 G HN 0.376 nan 8.290 nan 0.000 0.484 59 D N -2.111 118.336 120.400 0.078 0.000 2.896 59 D HA 0.511 5.151 4.640 0.000 0.000 0.241 59 D C 0.077 176.438 176.300 0.102 0.000 1.188 59 D CA -0.437 53.606 54.000 0.072 0.000 0.879 59 D CB 0.845 41.708 40.800 0.105 0.000 1.553 59 D HN 0.688 nan 8.370 nan 0.000 0.515 60 H N 0.687 119.710 119.070 -0.078 0.000 2.791 60 H HA -0.145 4.411 4.556 0.000 0.000 0.302 60 H C -0.365 174.843 175.328 -0.199 0.000 1.198 60 H CA 0.663 56.554 56.048 -0.260 0.000 1.145 60 H CB -1.373 28.226 29.762 -0.271 0.000 1.385 60 H HN 0.115 nan 8.280 nan 0.000 0.409 61 V N 0.746 120.651 119.914 -0.015 0.000 2.572 61 V HA 0.014 4.134 4.120 0.000 0.000 0.291 61 V C 0.999 177.067 176.094 -0.043 0.000 1.039 61 V CA 0.351 62.624 62.300 -0.046 0.000 1.055 61 V CB 1.172 32.925 31.823 -0.116 0.000 0.969 61 V HN 0.336 nan 8.190 nan 0.000 0.482 62 E N 6.811 126.996 120.200 -0.025 0.000 2.109 62 E HA 0.328 4.678 4.350 0.000 0.000 0.278 62 E C -2.420 174.156 176.600 -0.040 0.000 0.954 62 E CA -1.829 54.580 56.400 0.015 0.000 0.779 62 E CB 1.403 31.155 29.700 0.088 0.000 1.093 62 E HN 0.516 nan 8.360 nan 0.000 0.401 63 P HA 0.029 nan 4.420 nan 0.000 0.269 63 P C 0.720 178.003 177.300 -0.028 0.000 1.215 63 P CA 0.381 63.445 63.100 -0.060 0.000 0.780 63 P CB 0.834 32.522 31.700 -0.021 0.000 0.898 64 G N 1.244 110.020 108.800 -0.041 0.000 2.550 64 G HA2 -0.219 3.741 3.960 0.000 0.000 0.277 64 G HA3 -0.219 3.741 3.960 0.000 0.000 0.277 64 G C -0.762 174.111 174.900 -0.045 0.000 1.190 64 G CA 0.003 45.090 45.100 -0.020 0.000 0.971 64 G HN 0.567 nan 8.290 nan 0.000 0.559 65 V N 1.147 121.068 119.914 0.011 0.000 2.370 65 V HA 0.570 4.690 4.120 0.000 0.000 0.279 65 V C 0.502 176.591 176.094 -0.009 0.000 1.029 65 V CA 0.090 62.401 62.300 0.018 0.000 0.870 65 V CB 1.350 33.284 31.823 0.184 0.000 0.984 65 V HN 0.824 nan 8.190 nan 0.000 0.451 66 S N 4.030 119.687 115.700 -0.072 0.000 2.499 66 S HA 0.567 5.037 4.470 0.000 0.000 0.279 66 S C -0.234 174.247 174.600 -0.197 0.000 1.219 66 S CA -0.461 57.657 58.200 -0.136 0.000 1.062 66 S CB 1.441 64.496 63.200 -0.241 0.000 0.978 66 S HN 0.478 nan 8.310 nan 0.000 0.489 67 V N 5.540 125.367 119.914 -0.145 0.000 2.409 67 V HA 0.489 4.609 4.120 0.000 0.000 0.291 67 V C 0.078 176.116 176.094 -0.094 0.000 1.020 67 V CA -0.677 61.566 62.300 -0.095 0.000 0.848 67 V CB 1.191 33.012 31.823 -0.004 0.000 0.990 67 V HN 0.952 nan 8.190 nan 0.000 0.430 68 M N 3.602 123.146 119.600 -0.093 0.000 2.762 68 M HA 0.965 5.445 4.480 0.000 0.000 0.306 68 M C 0.043 176.360 176.300 0.028 0.000 1.223 68 M CA -0.629 54.685 55.300 0.023 0.000 0.896 68 M CB 1.780 34.409 32.600 0.047 0.000 1.684 68 M HN 0.523 nan 8.290 nan 0.000 0.491 69 A N 1.015 123.865 122.820 0.049 0.000 2.425 69 A HA 0.303 4.623 4.320 0.000 0.000 0.242 69 A C 0.839 178.435 177.584 0.020 0.000 1.077 69 A CA -0.444 51.611 52.037 0.031 0.000 0.781 69 A CB 0.176 19.195 19.000 0.031 0.000 1.020 69 A HN 1.008 nan 8.150 nan 0.000 0.494 70 R N 0.204 120.712 120.500 0.013 0.000 2.152 70 R HA -0.076 4.264 4.340 0.000 0.000 0.232 70 R C 0.527 176.833 176.300 0.009 0.000 1.117 70 R CA 1.704 57.809 56.100 0.008 0.000 0.981 70 R CB -0.243 30.060 30.300 0.006 0.000 0.870 70 R HN 0.852 nan 8.270 nan 0.000 0.451 71 R N -1.901 118.605 120.500 0.011 0.000 2.728 71 R HA 0.190 4.530 4.340 0.000 0.000 0.274 71 R C -0.340 175.966 176.300 0.010 0.000 1.032 71 R CA -0.856 55.249 56.100 0.009 0.000 0.866 71 R CB 0.705 31.008 30.300 0.006 0.000 1.263 71 R HN -0.283 nan 8.270 nan 0.000 0.475 72 K N 0.594 120.999 120.400 0.007 0.000 2.063 72 K HA -0.192 4.128 4.320 0.000 0.000 0.208 72 K C 0.865 177.469 176.600 0.007 0.000 1.048 72 K CA 2.377 58.668 56.287 0.006 0.000 0.928 72 K CB -0.043 32.458 32.500 0.002 0.000 0.713 72 K HN 0.570 nan 8.250 nan 0.000 0.442 73 E N 0.861 121.065 120.200 0.006 0.000 2.187 73 E HA -0.195 4.155 4.350 0.000 0.000 0.199 73 E C 1.037 177.643 176.600 0.010 0.000 1.004 73 E CA 1.515 57.919 56.400 0.007 0.000 0.813 73 E CB -0.019 29.685 29.700 0.006 0.000 0.736 73 E HN 0.468 nan 8.360 nan 0.000 0.468 74 E N -0.202 120.005 120.200 0.012 0.000 2.463 74 E HA 0.027 4.377 4.350 0.000 0.000 0.193 74 E C 1.157 177.769 176.600 0.020 0.000 1.041 74 E CA -0.091 56.319 56.400 0.016 0.000 0.879 74 E CB 0.239 29.949 29.700 0.016 0.000 0.997 74 E HN 0.345 nan 8.360 nan 0.000 0.478 75 E N 0.707 120.918 120.200 0.018 0.000 2.076 75 E HA -0.106 4.245 4.350 0.000 0.000 0.190 75 E C 1.945 178.558 176.600 0.022 0.000 0.979 75 E CA 0.626 57.039 56.400 0.022 0.000 0.807 75 E CB 0.110 29.819 29.700 0.014 0.000 0.761 75 E HN 0.258 nan 8.360 nan 0.000 0.454 76 I N 1.779 122.359 120.570 0.017 0.000 2.127 76 I HA -0.218 3.953 4.170 0.000 0.000 0.241 76 I C -0.659 175.472 176.117 0.022 0.000 1.075 76 I CA 1.162 62.473 61.300 0.017 0.000 1.334 76 I CB -1.290 36.718 38.000 0.014 0.000 1.040 76 I HN 0.122 nan 8.210 nan 0.000 0.405 77 P HA -0.163 nan 4.420 nan 0.000 0.217 77 P C 1.914 179.234 177.300 0.033 0.000 1.151 77 P CA 1.185 64.301 63.100 0.027 0.000 0.828 77 P CB -0.093 31.621 31.700 0.025 0.000 0.788 78 L N -0.803 120.440 121.223 0.034 0.000 1.990 78 L HA -0.151 4.189 4.340 0.000 0.000 0.213 78 L C 2.296 179.194 176.870 0.047 0.000 1.072 78 L CA 2.295 57.160 54.840 0.041 0.000 0.755 78 L CB -1.265 40.820 42.059 0.043 0.000 0.889 78 L HN -0.161 nan 8.230 nan 0.000 0.432 79 M N -1.635 117.991 119.600 0.043 0.000 2.288 79 M HA -0.035 4.445 4.480 0.000 0.000 0.266 79 M C 2.085 178.409 176.300 0.040 0.000 1.072 79 M CA 1.439 56.768 55.300 0.047 0.000 1.132 79 M CB -1.368 31.255 32.600 0.039 0.000 1.386 79 M HN 0.284 nan 8.290 nan 0.000 0.432 80 T N 0.902 115.475 114.554 0.032 0.000 2.852 80 T HA 0.112 4.462 4.350 0.000 0.000 0.256 80 T C 1.985 176.700 174.700 0.025 0.000 1.038 80 T CA 0.798 62.913 62.100 0.025 0.000 1.141 80 T CB -0.015 68.866 68.868 0.021 0.000 0.869 80 T HN 0.269 nan 8.240 nan 0.000 0.439 81 L N 0.928 122.171 121.223 0.033 0.000 2.341 81 L HA 0.163 4.503 4.340 0.000 0.000 0.214 81 L C 0.797 177.697 176.870 0.049 0.000 1.115 81 L CA 0.169 55.033 54.840 0.040 0.000 0.820 81 L CB -0.218 41.870 42.059 0.048 0.000 0.944 81 L HN 0.067 nan 8.230 nan 0.000 0.452 82 S N -0.107 115.623 115.700 0.051 0.000 2.488 82 S HA 0.197 4.667 4.470 0.000 0.000 0.278 82 S C -0.123 174.507 174.600 0.051 0.000 1.259 82 S CA -0.459 57.777 58.200 0.060 0.000 1.061 82 S CB 0.542 63.779 63.200 0.061 0.000 0.910 82 S HN 0.193 nan 8.310 nan 0.000 0.491 83 C N 3.568 122.900 119.300 0.054 0.000 2.614 83 C HA 0.517 4.977 4.460 0.000 0.000 0.320 83 C C 0.553 175.574 174.990 0.052 0.000 1.200 83 C CA -1.098 57.939 59.018 0.031 0.000 1.700 83 C CB 0.465 28.198 27.740 -0.012 0.000 2.275 83 C HN 0.779 nan 8.230 nan 0.000 0.492 84 I N 2.560 123.154 120.570 0.041 0.000 2.668 84 I HA 0.349 4.519 4.170 0.000 0.000 0.285 84 I C 1.373 177.526 176.117 0.059 0.000 1.168 84 I CA 1.973 63.305 61.300 0.053 0.000 1.424 84 I CB 0.120 38.144 38.000 0.039 0.000 1.377 84 I HN 1.106 nan 8.210 nan 0.000 0.560 85 G N 4.372 113.231 108.800 0.099 0.000 2.259 85 G HA2 -0.249 3.712 3.960 0.000 0.000 0.217 85 G HA3 -0.249 3.712 3.960 0.000 0.000 0.217 85 G C 0.259 175.329 174.900 0.283 0.000 1.001 85 G CA -0.373 44.802 45.100 0.125 0.000 0.627 85 G HN 0.643 nan 8.290 nan 0.000 0.501 86 N N 1.400 120.238 118.700 0.230 0.000 2.395 86 N HA 0.316 5.056 4.740 0.000 0.000 0.246 86 N C 0.145 175.801 175.510 0.243 0.000 1.246 86 N CA 0.258 53.457 53.050 0.249 0.000 0.879 86 N CB 0.510 39.105 38.487 0.180 0.000 1.098 86 N HN 0.503 nan 8.380 nan 0.000 0.444 87 E N 1.353 121.660 120.200 0.179 0.000 2.373 87 E HA 0.170 4.521 4.350 0.000 0.000 0.267 87 E C -1.160 175.411 176.600 -0.048 0.000 1.032 87 E CA -0.364 56.031 56.400 -0.009 0.000 0.889 87 E CB 0.713 30.416 29.700 0.005 0.000 0.984 87 E HN 0.149 nan 8.360 nan 0.000 0.425 88 V N 5.679 125.503 119.914 -0.149 0.000 2.735 88 V HA 0.477 4.597 4.120 0.000 0.000 0.310 88 V C -0.325 175.763 176.094 -0.010 0.000 1.061 88 V CA -0.731 61.528 62.300 -0.068 0.000 0.913 88 V CB 1.762 33.520 31.823 -0.110 0.000 1.005 88 V HN 0.572 nan 8.190 nan 0.000 0.428 89 I N 3.203 123.804 120.570 0.051 0.000 2.533 89 I HA 0.460 4.630 4.170 0.000 0.000 0.290 89 I C -0.498 175.663 176.117 0.072 0.000 1.056 89 I CA -0.959 60.377 61.300 0.061 0.000 1.057 89 I CB 2.279 40.285 38.000 0.010 0.000 1.240 89 I HN 0.271 nan 8.210 nan 0.000 0.423 90 V N 6.491 126.431 119.914 0.044 0.000 2.488 90 V HA 0.173 4.293 4.120 0.000 0.000 0.277 90 V C 0.839 176.913 176.094 -0.032 0.000 1.046 90 V CA -0.075 62.207 62.300 -0.030 0.000 0.986 90 V CB 1.219 32.942 31.823 -0.167 0.000 0.989 90 V HN 0.712 nan 8.190 nan 0.000 0.475 91 M N 3.253 122.838 119.600 -0.026 0.000 2.313 91 M HA 0.229 4.709 4.480 0.000 0.000 0.273 91 M C 0.465 176.748 176.300 -0.028 0.000 1.049 91 M CA 0.267 55.554 55.300 -0.022 0.000 1.004 91 M CB 0.265 32.858 32.600 -0.010 0.000 1.461 91 M HN 0.847 nan 8.290 nan 0.000 0.514 92 S N -1.548 114.129 115.700 -0.039 0.000 2.656 92 S HA 0.861 5.331 4.470 0.000 0.000 0.273 92 S C 0.161 174.730 174.600 -0.052 0.000 1.168 92 S CA -0.064 58.113 58.200 -0.038 0.000 0.817 92 S CB 1.774 64.956 63.200 -0.030 0.000 1.146 92 S HN 0.566 nan 8.310 nan 0.000 0.475 93 G N 1.013 109.786 108.800 -0.045 0.000 2.750 93 G HA2 -0.155 3.805 3.960 0.000 0.000 0.228 93 G HA3 -0.155 3.805 3.960 0.000 0.000 0.228 93 G C -0.175 174.691 174.900 -0.056 0.000 1.367 93 G CA 0.311 45.381 45.100 -0.050 0.000 0.871 93 G HN 0.796 nan 8.290 nan 0.000 0.560 94 D N 0.266 120.631 120.400 -0.057 0.000 2.312 94 D HA 0.146 4.786 4.640 0.000 0.000 0.211 94 D C 2.281 178.538 176.300 -0.071 0.000 0.964 94 D CA 1.449 55.416 54.000 -0.055 0.000 0.877 94 D CB -0.172 40.601 40.800 -0.046 0.000 0.924 94 D HN 0.879 nan 8.370 nan 0.000 0.515 95 A N 0.507 123.265 122.820 -0.103 0.000 2.345 95 A HA 0.035 4.355 4.320 0.000 0.000 0.225 95 A C 0.991 178.500 177.584 -0.125 0.000 1.243 95 A CA -0.342 51.612 52.037 -0.137 0.000 0.875 95 A CB -0.205 18.659 19.000 -0.227 0.000 0.929 95 A HN -0.024 nan 8.150 nan 0.000 0.502 96 K N 0.202 120.548 120.400 -0.090 0.000 2.530 96 K HA 0.195 4.515 4.320 0.000 0.000 0.280 96 K C 1.276 177.842 176.600 -0.056 0.000 1.004 96 K CA 1.270 57.516 56.287 -0.069 0.000 1.071 96 K CB -0.178 32.292 32.500 -0.049 0.000 0.876 96 K HN 0.814 nan 8.250 nan 0.000 0.487 97 G N 2.149 110.921 108.800 -0.046 0.000 2.225 97 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 97 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 97 G C 0.011 174.894 174.900 -0.028 0.000 0.988 97 G CA 0.247 45.329 45.100 -0.031 0.000 0.625 97 G HN 0.658 nan 8.290 nan 0.000 0.527 98 S N 0.780 116.448 115.700 -0.052 0.000 2.568 98 S HA 0.541 5.011 4.470 0.000 0.000 0.282 98 S C 0.634 175.272 174.600 0.064 0.000 1.338 98 S CA 0.106 58.287 58.200 -0.031 0.000 1.045 98 S CB 0.877 63.995 63.200 -0.136 0.000 0.873 98 S HN 0.555 nan 8.310 nan 0.000 0.516 99 R N 0.647 121.202 120.500 0.092 0.000 2.637 99 R HA 0.706 5.046 4.340 0.000 0.000 0.291 99 R C 0.393 176.684 176.300 -0.016 0.000 0.963 99 R CA -0.517 55.597 56.100 0.023 0.000 0.901 99 R CB 1.968 32.202 30.300 -0.111 0.000 1.160 99 R HN 0.737 nan 8.270 nan 0.000 0.457 100 G N 1.156 109.766 108.800 -0.316 0.000 2.911 100 G HA2 0.677 4.637 3.960 0.000 0.000 0.299 100 G HA3 0.677 4.637 3.960 0.000 0.000 0.299 100 G C -1.694 172.676 174.900 -0.883 0.000 1.283 100 G CA -0.418 44.274 45.100 -0.679 0.000 0.805 100 G HN 0.289 nan 8.290 nan 0.000 0.548 101 F N -0.566 119.255 119.950 -0.214 0.000 2.578 101 F HA 0.484 5.011 4.527 0.000 0.000 0.311 101 F C 0.190 175.931 175.800 -0.098 0.000 1.094 101 F CA -0.812 57.138 58.000 -0.083 0.000 0.923 101 F CB 2.367 41.362 39.000 -0.008 0.000 1.230 101 F HN 0.243 nan 8.300 nan 0.000 0.450 102 V N 2.009 122.012 119.914 0.148 0.000 2.529 102 V HA 0.108 4.228 4.120 0.000 0.000 0.292 102 V C 0.943 177.097 176.094 0.101 0.000 1.028 102 V CA 0.773 63.126 62.300 0.088 0.000 1.074 102 V CB 0.798 32.672 31.823 0.086 0.000 0.958 102 V HN 1.026 nan 8.190 nan 0.000 0.481 103 T N 0.932 115.530 114.554 0.074 0.000 3.015 103 T HA 0.482 4.832 4.350 0.000 0.000 0.250 103 T C 0.693 175.425 174.700 0.054 0.000 1.057 103 T CA 0.474 62.609 62.100 0.058 0.000 1.066 103 T CB 0.552 69.451 68.868 0.052 0.000 0.959 103 T HN 1.122 nan 8.240 nan 0.000 0.488 104 G N 0.714 109.554 108.800 0.067 0.000 2.342 104 G HA2 0.526 4.486 3.960 0.000 0.000 0.297 104 G HA3 0.526 4.486 3.960 0.000 0.000 0.297 104 G C -2.322 172.640 174.900 0.104 0.000 1.313 104 G CA -0.859 44.286 45.100 0.077 0.000 0.830 104 G HN 0.573 nan 8.290 nan 0.000 0.506 105 K N -0.819 119.660 120.400 0.131 0.000 2.551 105 K HA 0.639 4.959 4.320 0.000 0.000 0.269 105 K C -1.907 174.846 176.600 0.254 0.000 0.949 105 K CA -1.062 55.328 56.287 0.172 0.000 0.849 105 K CB 2.404 34.980 32.500 0.127 0.000 1.411 105 K HN 0.729 nan 8.250 nan 0.000 0.432 106 H N 0.660 119.809 119.070 0.132 0.000 2.823 106 H HA 0.339 4.895 4.556 0.000 0.000 0.332 106 H C -0.666 174.701 175.328 0.066 0.000 0.980 106 H CA -0.822 55.309 56.048 0.138 0.000 1.286 106 H CB 1.680 31.532 29.762 0.150 0.000 1.541 106 H HN 0.917 nan 8.280 nan 0.000 0.521 107 G N 1.858 110.728 108.800 0.117 0.000 2.503 107 G HA2 0.430 4.390 3.960 0.000 0.000 0.257 107 G HA3 0.430 4.390 3.960 0.000 0.000 0.257 107 G C 0.704 175.470 174.900 -0.223 0.000 1.214 107 G CA 0.468 45.548 45.100 -0.034 0.000 0.839 107 G HN 1.015 nan 8.290 nan 0.000 0.559 108 G N -0.306 108.386 108.800 -0.181 0.000 4.240 108 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 108 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 108 G C 1.586 176.335 174.900 -0.252 0.000 1.712 108 G CA 1.126 46.108 45.100 -0.196 0.000 1.374 108 G HN 1.916 nan 8.290 nan 0.000 0.631 109 V N -1.078 118.580 119.914 -0.427 0.000 2.759 109 V HA 0.182 4.302 4.120 0.000 0.000 0.256 109 V C 0.999 176.859 176.094 -0.390 0.000 1.080 109 V CA 1.804 63.827 62.300 -0.461 0.000 1.101 109 V CB -0.972 30.404 31.823 -0.745 0.000 0.698 109 V HN 1.318 nan 8.190 nan 0.000 0.477 110 N N 1.038 119.542 118.700 -0.325 0.000 2.688 110 N HA -0.175 4.565 4.740 0.000 0.000 0.261 110 N C -0.395 175.161 175.510 0.077 0.000 1.116 110 N CA 1.082 54.074 53.050 -0.096 0.000 0.689 110 N CB -2.093 36.373 38.487 -0.034 0.000 0.882 110 N HN 0.915 nan 8.380 nan 0.000 0.554 111 H N -1.181 117.884 119.070 -0.009 0.000 2.524 111 H HA 0.565 5.121 4.556 0.000 0.000 0.353 111 H C -0.057 175.312 175.328 0.067 0.000 1.136 111 H CA -1.093 54.973 56.048 0.030 0.000 1.193 111 H CB 1.675 31.463 29.762 0.044 0.000 1.558 111 H HN -0.056 nan 8.280 nan 0.000 0.515 112 V N 4.944 124.958 119.914 0.168 0.000 2.481 112 V HA 0.197 4.318 4.120 0.000 0.000 0.286 112 V C -0.027 176.121 176.094 0.091 0.000 1.042 112 V CA -0.591 61.779 62.300 0.117 0.000 0.928 112 V CB 1.331 33.202 31.823 0.080 0.000 0.986 112 V HN 0.482 nan 8.190 nan 0.000 0.462 113 L N 5.323 126.601 121.223 0.091 0.000 2.307 113 L HA 0.743 5.083 4.340 0.000 0.000 0.284 113 L C -0.776 176.113 176.870 0.031 0.000 1.023 113 L CA -0.683 54.197 54.840 0.067 0.000 0.810 113 L CB 1.828 43.941 42.059 0.091 0.000 1.231 113 L HN 0.338 nan 8.230 nan 0.000 0.423 114 V N 0.982 120.890 119.914 -0.010 0.000 2.760 114 V HA 0.280 4.400 4.120 0.000 0.000 0.309 114 V C -0.956 175.049 176.094 -0.148 0.000 1.077 114 V CA -0.738 61.495 62.300 -0.112 0.000 0.910 114 V CB 2.062 33.754 31.823 -0.219 0.000 1.008 114 V HN 0.711 nan 8.190 nan 0.000 0.424 115 H N 3.704 122.622 119.070 -0.253 0.000 2.517 115 H HA 0.696 5.253 4.556 0.000 0.000 0.317 115 H C -1.389 173.701 175.328 -0.397 0.000 1.080 115 H CA -0.252 55.692 56.048 -0.174 0.000 1.301 115 H CB 0.757 30.515 29.762 -0.007 0.000 1.425 115 H HN 0.430 nan 8.280 nan 0.000 0.471 116 F N 1.760 121.453 119.950 -0.429 0.000 2.523 116 F HA 0.299 4.826 4.527 0.000 0.000 0.329 116 F C 0.647 176.087 175.800 -0.601 0.000 1.061 116 F CA -1.035 56.740 58.000 -0.374 0.000 0.967 116 F CB 1.214 40.092 39.000 -0.203 0.000 1.218 116 F HN 0.560 nan 8.300 nan 0.000 0.480 117 E N 0.507 120.671 120.200 -0.059 0.000 2.418 117 E HA -0.048 4.303 4.350 0.000 0.000 0.261 117 E C 0.886 177.485 176.600 -0.002 0.000 1.070 117 E CA 0.075 56.469 56.400 -0.009 0.000 0.931 117 E CB 0.588 30.338 29.700 0.084 0.000 0.954 117 E HN 0.711 nan 8.360 nan 0.000 0.439 118 E N 1.728 121.944 120.200 0.027 0.000 2.085 118 E HA -0.271 4.079 4.350 0.000 0.000 0.194 118 E C 1.173 177.795 176.600 0.037 0.000 0.994 118 E CA 1.472 57.897 56.400 0.040 0.000 0.801 118 E CB 0.186 29.924 29.700 0.063 0.000 0.743 118 E HN 0.447 nan 8.360 nan 0.000 0.453 119 E N -0.013 120.206 120.200 0.031 0.000 2.130 119 E HA -0.196 4.154 4.350 0.000 0.000 0.196 119 E C 2.048 178.645 176.600 -0.004 0.000 0.998 119 E CA 1.334 57.744 56.400 0.017 0.000 0.806 119 E CB -0.220 29.489 29.700 0.015 0.000 0.738 119 E HN 0.149 nan 8.360 nan 0.000 0.459 120 V N 0.848 120.749 119.914 -0.022 0.000 2.515 120 V HA -0.214 3.906 4.120 0.000 0.000 0.250 120 V C 2.139 178.176 176.094 -0.095 0.000 1.058 120 V CA 1.355 63.600 62.300 -0.091 0.000 1.064 120 V CB -0.488 31.240 31.823 -0.159 0.000 0.675 120 V HN 0.267 nan 8.190 nan 0.000 0.461 121 L N 0.625 121.832 121.223 -0.025 0.000 2.083 121 L HA -0.071 4.269 4.340 0.000 0.000 0.209 121 L C 2.586 179.523 176.870 0.112 0.000 1.083 121 L CA 1.672 56.519 54.840 0.010 0.000 0.752 121 L CB -1.088 41.010 42.059 0.065 0.000 0.899 121 L HN 0.476 nan 8.230 nan 0.000 0.433 122 G N -0.209 108.656 108.800 0.108 0.000 2.509 122 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 122 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 122 G C 1.626 176.548 174.900 0.037 0.000 1.124 122 G CA 0.293 45.449 45.100 0.092 0.000 0.776 122 G HN 0.347 nan 8.290 nan 0.000 0.547 123 K N -0.616 119.780 120.400 -0.007 0.000 2.361 123 K HA 0.278 4.598 4.320 0.000 0.000 0.194 123 K C 0.575 177.141 176.600 -0.056 0.000 1.032 123 K CA -0.317 55.948 56.287 -0.038 0.000 1.048 123 K CB 0.283 32.745 32.500 -0.063 0.000 0.842 123 K HN 0.232 nan 8.250 nan 0.000 0.526 124 L N 1.151 122.332 121.223 -0.070 0.000 2.464 124 L HA 0.217 4.557 4.340 0.000 0.000 0.264 124 L C -0.155 176.690 176.870 -0.041 0.000 1.199 124 L CA -0.391 54.389 54.840 -0.099 0.000 0.818 124 L CB 0.391 42.356 42.059 -0.157 0.000 1.102 124 L HN 0.034 nan 8.230 nan 0.000 0.473 125 M N 1.165 120.733 119.600 -0.053 0.000 2.378 125 M HA 0.379 4.859 4.480 0.000 0.000 0.289 125 M C -1.096 175.181 176.300 -0.039 0.000 1.136 125 M CA -0.506 54.777 55.300 -0.028 0.000 0.917 125 M CB 1.848 34.433 32.600 -0.025 0.000 1.669 125 M HN 0.108 nan 8.290 nan 0.000 0.461 126 V N 5.322 125.218 119.914 -0.030 0.000 2.617 126 V HA 0.379 4.499 4.120 0.000 0.000 0.304 126 V C 1.319 177.394 176.094 -0.032 0.000 1.040 126 V CA 1.993 64.271 62.300 -0.037 0.000 1.149 126 V CB 0.045 31.851 31.823 -0.027 0.000 0.914 126 V HN 1.197 nan 8.190 nan 0.000 0.487 127 G N 3.823 112.601 108.800 -0.036 0.000 2.232 127 G HA2 -0.182 3.778 3.960 0.000 0.000 0.226 127 G HA3 -0.182 3.778 3.960 0.000 0.000 0.226 127 G C -0.048 174.833 174.900 -0.031 0.000 0.996 127 G CA -0.032 45.050 45.100 -0.029 0.000 0.626 127 G HN 0.673 nan 8.290 nan 0.000 0.509 128 D N 1.827 122.203 120.400 -0.040 0.000 2.455 128 D HA 0.364 5.004 4.640 0.000 0.000 0.241 128 D C 0.854 177.134 176.300 -0.033 0.000 1.138 128 D CA 0.438 54.412 54.000 -0.044 0.000 0.877 128 D CB 0.624 41.384 40.800 -0.067 0.000 1.187 128 D HN 0.413 nan 8.370 nan 0.000 0.451 129 K N 1.934 122.318 120.400 -0.027 0.000 2.350 129 K HA 0.274 4.594 4.320 0.000 0.000 0.279 129 K C -0.113 176.484 176.600 -0.005 0.000 1.027 129 K CA -0.214 56.065 56.287 -0.014 0.000 0.969 129 K CB 0.997 33.489 32.500 -0.013 0.000 0.954 129 K HN 0.283 nan 8.250 nan 0.000 0.474 130 I N 3.910 124.487 120.570 0.011 0.000 2.498 130 I HA 0.269 4.439 4.170 0.000 0.000 0.290 130 I C -0.886 175.251 176.117 0.032 0.000 1.032 130 I CA -0.936 60.386 61.300 0.037 0.000 1.073 130 I CB 1.508 39.542 38.000 0.056 0.000 1.251 130 I HN 0.464 nan 8.210 nan 0.000 0.426 131 L N 7.812 129.057 121.223 0.037 0.000 2.325 131 L HA 0.610 4.950 4.340 0.000 0.000 0.281 131 L C -0.993 175.896 176.870 0.031 0.000 1.004 131 L CA -0.036 54.821 54.840 0.027 0.000 0.823 131 L CB 1.187 43.255 42.059 0.016 0.000 1.236 131 L HN 0.394 nan 8.230 nan 0.000 0.415 132 I N 5.159 125.749 120.570 0.033 0.000 2.321 132 I HA 0.307 4.477 4.170 0.000 0.000 0.291 132 I C 0.101 176.246 176.117 0.045 0.000 0.998 132 I CA -0.539 60.785 61.300 0.039 0.000 1.227 132 I CB 1.074 39.102 38.000 0.047 0.000 1.368 132 I HN 0.503 nan 8.210 nan 0.000 0.466 133 K N 6.373 126.801 120.400 0.048 0.000 2.127 133 K HA 0.388 4.708 4.320 0.000 0.000 0.261 133 K C 0.014 176.684 176.600 0.117 0.000 1.129 133 K CA -0.310 56.010 56.287 0.054 0.000 0.993 133 K CB 0.520 33.035 32.500 0.024 0.000 1.410 133 K HN 0.679 nan 8.250 nan 0.000 0.380 134 A N 2.843 125.733 122.820 0.116 0.000 2.454 134 A HA 0.236 4.556 4.320 0.000 0.000 0.260 134 A C -1.117 176.622 177.584 0.259 0.000 1.106 134 A CA -0.081 52.048 52.037 0.154 0.000 0.780 134 A CB -0.032 19.030 19.000 0.103 0.000 1.044 134 A HN 0.759 nan 8.150 nan 0.000 0.498 135 W N 1.977 123.286 121.300 0.016 0.000 3.651 135 W HA 0.509 5.169 4.660 0.000 0.000 0.322 135 W C 0.256 176.776 176.519 0.001 0.000 1.132 135 W CA -0.075 57.276 57.345 0.009 0.000 1.277 135 W CB 0.998 30.468 29.460 0.016 0.000 1.249 135 W HN 1.461 nan 8.180 nan 0.000 0.448 136 G N 3.099 111.753 108.800 -0.244 0.000 3.259 136 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 136 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 136 G C -0.103 174.661 174.900 -0.228 0.000 0.993 136 G CA -0.656 44.200 45.100 -0.406 0.000 0.836 136 G HN 0.277 nan 8.290 nan 0.000 0.514 137 Q N 0.559 120.295 119.800 -0.105 0.000 2.332 137 Q HA 0.472 4.812 4.340 0.000 0.000 0.263 137 Q C 1.231 177.189 176.000 -0.069 0.000 0.979 137 Q CA 1.044 56.798 55.803 -0.080 0.000 0.885 137 Q CB 1.199 29.916 28.738 -0.033 0.000 1.218 137 Q HN 1.401 nan 8.270 nan 0.000 0.405 138 G N 1.278 110.030 108.800 -0.080 0.000 2.176 138 G HA2 -0.260 3.700 3.960 0.000 0.000 0.232 138 G HA3 -0.260 3.700 3.960 0.000 0.000 0.232 138 G C -0.133 174.706 174.900 -0.101 0.000 0.986 138 G CA -0.010 45.050 45.100 -0.066 0.000 0.643 138 G HN 0.475 nan 8.290 nan 0.000 0.522 139 L N 1.324 122.446 121.223 -0.168 0.000 2.525 139 L HA 0.566 4.906 4.340 0.000 0.000 0.278 139 L C 0.377 177.138 176.870 -0.181 0.000 1.218 139 L CA 0.657 55.368 54.840 -0.214 0.000 0.878 139 L CB 0.386 42.239 42.059 -0.344 0.000 1.127 139 L HN 0.226 nan 8.230 nan 0.000 0.492 140 K N 5.555 125.870 120.400 -0.143 0.000 2.427 140 K HA 0.460 4.780 4.320 0.000 0.000 0.252 140 K C -1.309 175.242 176.600 -0.080 0.000 0.931 140 K CA -0.740 55.487 56.287 -0.099 0.000 0.793 140 K CB 1.647 34.115 32.500 -0.053 0.000 1.211 140 K HN 0.523 nan 8.250 nan 0.000 0.426 141 L N 5.370 126.566 121.223 -0.045 0.000 2.342 141 L HA 0.168 4.508 4.340 0.000 0.000 0.285 141 L C 1.249 178.150 176.870 0.052 0.000 1.095 141 L CA -0.205 54.662 54.840 0.045 0.000 0.843 141 L CB 0.166 42.306 42.059 0.133 0.000 1.201 141 L HN 0.609 nan 8.230 nan 0.000 0.445 142 L N 2.073 123.312 121.223 0.028 0.000 2.217 142 L HA -0.102 4.238 4.340 0.000 0.000 0.211 142 L C 1.299 178.140 176.870 -0.049 0.000 1.107 142 L CA 0.896 55.733 54.840 -0.005 0.000 0.783 142 L CB -0.128 41.930 42.059 -0.003 0.000 0.919 142 L HN 0.681 nan 8.230 nan 0.000 0.442 143 D N -1.565 118.774 120.400 -0.100 0.000 2.340 143 D HA 0.026 4.666 4.640 0.000 0.000 0.220 143 D C 0.358 176.283 176.300 -0.625 0.000 1.039 143 D CA 0.581 54.385 54.000 -0.328 0.000 0.866 143 D CB 0.209 40.767 40.800 -0.402 0.000 0.913 143 D HN 0.413 nan 8.370 nan 0.000 0.523 144 H N 0.153 119.227 119.070 0.007 0.000 2.429 144 H HA 0.153 4.709 4.556 0.000 0.000 0.231 144 H C -1.780 173.544 175.328 -0.007 0.000 1.416 144 H CA -1.166 54.884 56.048 0.004 0.000 1.443 144 H CB 1.491 31.260 29.762 0.011 0.000 1.591 144 H HN -0.028 nan 8.280 nan 0.000 0.507 145 P HA -0.102 nan 4.420 nan 0.000 0.222 145 P C 0.669 177.988 177.300 0.032 0.000 1.147 145 P CA 0.955 64.072 63.100 0.028 0.000 0.790 145 P CB 0.548 32.253 31.700 0.008 0.000 0.780 146 D N -0.723 119.704 120.400 0.045 0.000 2.339 146 D HA 0.059 4.700 4.640 0.000 0.000 0.217 146 D C 0.239 176.550 176.300 0.019 0.000 1.050 146 D CA 0.259 54.277 54.000 0.030 0.000 0.856 146 D CB 0.442 41.259 40.800 0.030 0.000 0.922 146 D HN 0.056 nan 8.370 nan 0.000 0.518 147 V N 2.639 122.573 119.914 0.033 0.000 2.333 147 V HA 0.138 4.258 4.120 0.000 0.000 0.274 147 V C 0.310 176.387 176.094 -0.029 0.000 1.028 147 V CA -0.759 61.542 62.300 0.001 0.000 0.851 147 V CB 1.455 33.281 31.823 0.005 0.000 1.000 147 V HN -0.172 nan 8.190 nan 0.000 0.456 148 K N 4.292 124.654 120.400 -0.064 0.000 2.205 148 K HA 0.595 4.915 4.320 0.000 0.000 0.279 148 K C -0.306 176.223 176.600 -0.117 0.000 1.027 148 K CA -0.324 55.901 56.287 -0.105 0.000 0.932 148 K CB 2.062 34.469 32.500 -0.155 0.000 1.032 148 K HN 0.573 nan 8.250 nan 0.000 0.466 149 V N 0.074 119.890 119.914 -0.162 0.000 2.815 149 V HA 0.796 4.917 4.120 0.000 0.000 0.314 149 V C -0.289 175.680 176.094 -0.207 0.000 1.064 149 V CA -1.054 61.117 62.300 -0.215 0.000 0.952 149 V CB 1.602 33.177 31.823 -0.414 0.000 1.020 149 V HN 0.931 nan 8.190 nan 0.000 0.439 150 M N 1.104 120.597 119.600 -0.179 0.000 2.833 150 M HA 0.624 5.104 4.480 0.000 0.000 0.270 150 M C -0.358 175.878 176.300 -0.107 0.000 1.209 150 M CA -0.629 54.586 55.300 -0.142 0.000 0.826 150 M CB 1.889 34.423 32.600 -0.110 0.000 1.657 150 M HN 0.597 nan 8.290 nan 0.000 0.492 151 N N -0.159 118.491 118.700 -0.083 0.000 2.713 151 N HA -0.169 4.571 4.740 0.000 0.000 0.251 151 N C -0.970 174.515 175.510 -0.042 0.000 1.117 151 N CA 1.528 54.553 53.050 -0.042 0.000 0.770 151 N CB -1.266 37.215 38.487 -0.010 0.000 1.137 151 N HN 0.794 nan 8.380 nan 0.000 0.566 152 I N 0.301 120.816 120.570 -0.091 0.000 2.534 152 I HA 0.151 4.321 4.170 0.000 0.000 0.288 152 I C -0.384 175.638 176.117 -0.159 0.000 1.077 152 I CA -0.725 60.530 61.300 -0.076 0.000 1.051 152 I CB 1.482 39.474 38.000 -0.013 0.000 1.234 152 I HN -0.082 nan 8.210 nan 0.000 0.425 153 D N 9.076 129.411 120.400 -0.109 0.000 2.520 153 D HA 0.015 4.655 4.640 0.000 0.000 0.243 153 D C -1.787 174.354 176.300 -0.264 0.000 1.160 153 D CA -0.868 53.026 54.000 -0.177 0.000 0.877 153 D CB 1.656 42.470 40.800 0.023 0.000 1.150 153 D HN 0.314 nan 8.370 nan 0.000 0.494 154 P HA -0.112 nan 4.420 nan 0.000 0.219 154 P C 0.625 177.821 177.300 -0.173 0.000 1.146 154 P CA 0.803 63.641 63.100 -0.438 0.000 0.808 154 P CB 0.349 31.607 31.700 -0.737 0.000 0.779 155 D N -1.064 119.280 120.400 -0.095 0.000 2.149 155 D HA -0.088 4.553 4.640 0.000 0.000 0.201 155 D C 1.829 178.099 176.300 -0.050 0.000 0.972 155 D CA 0.727 54.738 54.000 0.018 0.000 0.835 155 D CB -0.791 40.112 40.800 0.171 0.000 0.966 155 D HN 0.061 nan 8.370 nan 0.000 0.476 156 L N 0.177 121.375 121.223 -0.041 0.000 2.083 156 L HA -0.085 4.255 4.340 0.000 0.000 0.209 156 L C 2.003 178.795 176.870 -0.130 0.000 1.083 156 L CA 1.257 56.039 54.840 -0.097 0.000 0.752 156 L CB -0.736 41.287 42.059 -0.060 0.000 0.899 156 L HN -0.085 nan 8.230 nan 0.000 0.433 157 F N 0.900 120.717 119.950 -0.222 0.000 2.161 157 F HA -0.220 4.307 4.527 0.000 0.000 0.300 157 F C 2.256 177.905 175.800 -0.252 0.000 1.089 157 F CA 1.953 59.822 58.000 -0.219 0.000 1.282 157 F CB -0.223 38.654 39.000 -0.205 0.000 1.010 157 F HN 0.260 nan 8.300 nan 0.000 0.485 158 E N -0.367 119.671 120.200 -0.270 0.000 2.478 158 E HA -0.130 4.220 4.350 0.000 0.000 0.198 158 E C 1.428 177.763 176.600 -0.442 0.000 1.046 158 E CA 0.582 56.675 56.400 -0.511 0.000 0.870 158 E CB -0.054 29.182 29.700 -0.774 0.000 0.818 158 E HN 0.448 nan 8.360 nan 0.000 0.527 159 K N 0.082 120.224 120.400 -0.429 0.000 2.358 159 K HA 0.174 4.494 4.320 0.000 0.000 0.200 159 K C 1.147 177.285 176.600 -0.769 0.000 1.030 159 K CA -0.083 55.912 56.287 -0.486 0.000 1.097 159 K CB 0.585 32.783 32.500 -0.504 0.000 0.862 159 K HN 0.093 nan 8.250 nan 0.000 0.534 160 L N 0.062 120.904 121.223 -0.636 0.000 2.599 160 L HA 0.095 4.435 4.340 0.000 0.000 0.230 160 L C 1.005 177.686 176.870 -0.314 0.000 1.141 160 L CA 0.406 54.908 54.840 -0.564 0.000 0.877 160 L CB -0.095 41.708 42.059 -0.426 0.000 1.009 160 L HN 0.400 nan 8.230 nan 0.000 0.447 161 G N 0.979 109.626 108.800 -0.255 0.000 2.136 161 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 161 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 161 G C 0.197 175.021 174.900 -0.126 0.000 0.989 161 G CA -0.254 44.770 45.100 -0.127 0.000 0.682 161 G HN 0.289 nan 8.290 nan 0.000 0.522 162 I N 0.516 120.963 120.570 -0.205 0.000 2.496 162 I HA 0.307 4.477 4.170 0.000 0.000 0.285 162 I C 0.663 176.721 176.117 -0.098 0.000 1.080 162 I CA 0.295 61.489 61.300 -0.178 0.000 1.404 162 I CB 1.003 38.803 38.000 -0.334 0.000 1.403 162 I HN 0.180 nan 8.210 nan 0.000 0.539 163 Q N 5.467 125.249 119.800 -0.030 0.000 2.337 163 Q HA 0.319 4.659 4.340 0.000 0.000 0.270 163 Q C -0.895 175.138 176.000 0.055 0.000 1.043 163 Q CA -0.692 55.106 55.803 -0.008 0.000 0.794 163 Q CB 2.642 31.349 28.738 -0.051 0.000 1.281 163 Q HN 0.494 nan 8.270 nan 0.000 0.446 164 E N 2.767 122.997 120.200 0.049 0.000 2.229 164 E HA 0.266 4.616 4.350 0.000 0.000 0.283 164 E C -1.193 175.462 176.600 0.092 0.000 1.030 164 E CA -0.246 56.206 56.400 0.087 0.000 0.836 164 E CB 0.754 30.523 29.700 0.116 0.000 1.068 164 E HN 0.322 nan 8.360 nan 0.000 0.401 165 K N 4.085 124.570 120.400 0.142 0.000 2.619 165 K HA 0.171 4.491 4.320 0.000 0.000 0.251 165 K C -1.114 175.563 176.600 0.129 0.000 0.987 165 K CA -0.551 55.795 56.287 0.098 0.000 0.844 165 K CB 0.671 33.172 32.500 0.003 0.000 1.237 165 K HN 0.584 nan 8.250 nan 0.000 0.447 166 N N 2.972 121.723 118.700 0.086 0.000 2.725 166 N HA -0.201 4.539 4.740 0.000 0.000 0.251 166 N C 0.399 175.962 175.510 0.089 0.000 1.031 166 N CA 1.582 54.677 53.050 0.075 0.000 0.720 166 N CB -1.164 37.362 38.487 0.065 0.000 0.930 166 N HN 1.136 nan 8.380 nan 0.000 0.543 167 G N -1.174 107.696 108.800 0.117 0.000 2.166 167 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 167 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 167 G C 0.010 175.005 174.900 0.159 0.000 0.986 167 G CA 1.124 46.323 45.100 0.164 0.000 0.683 167 G HN 0.570 nan 8.290 nan 0.000 0.527 168 K N -0.490 119.969 120.400 0.098 0.000 2.259 168 K HA 0.689 5.009 4.320 0.000 0.000 0.249 168 K C -0.184 176.392 176.600 -0.040 0.000 0.942 168 K CA -0.982 55.300 56.287 -0.009 0.000 0.816 168 K CB 1.965 34.425 32.500 -0.068 0.000 1.155 168 K HN 0.135 nan 8.250 nan 0.000 0.428 169 I N 3.381 123.858 120.570 -0.155 0.000 2.307 169 I HA 0.160 4.330 4.170 0.000 0.000 0.289 169 I C -0.017 176.015 176.117 -0.143 0.000 1.021 169 I CA -0.568 60.655 61.300 -0.129 0.000 1.224 169 I CB 0.539 38.422 38.000 -0.195 0.000 1.376 169 I HN 0.363 nan 8.210 nan 0.000 0.470 170 H N 5.982 125.012 119.070 -0.068 0.000 2.562 170 H HA 0.424 4.980 4.556 0.000 0.000 0.314 170 H C -0.730 174.557 175.328 -0.068 0.000 1.079 170 H CA -0.509 55.506 56.048 -0.055 0.000 1.349 170 H CB 2.042 31.777 29.762 -0.044 0.000 1.432 170 H HN 0.227 nan 8.280 nan 0.000 0.479 171 V N 6.057 125.983 119.914 0.021 0.000 2.443 171 V HA 0.178 4.299 4.120 0.000 0.000 0.293 171 V C -2.292 173.798 176.094 -0.007 0.000 1.021 171 V CA -2.014 60.275 62.300 -0.018 0.000 0.848 171 V CB 1.695 33.496 31.823 -0.037 0.000 0.998 171 V HN 0.635 nan 8.190 nan 0.000 0.424 172 P HA 0.212 nan 4.420 nan 0.000 0.267 172 P C -0.549 176.748 177.300 -0.005 0.000 1.209 172 P CA 0.269 63.368 63.100 -0.002 0.000 0.763 172 P CB 0.818 32.519 31.700 0.002 0.000 0.816 173 V N 1.459 121.370 119.914 -0.005 0.000 3.040 173 V HA 0.452 4.572 4.120 0.000 0.000 0.312 173 V C 0.997 177.086 176.094 -0.008 0.000 1.115 173 V CA -0.642 61.653 62.300 -0.008 0.000 0.998 173 V CB 1.810 33.623 31.823 -0.016 0.000 1.042 173 V HN 0.295 nan 8.190 nan 0.000 0.433 174 V N -0.994 118.914 119.914 -0.010 0.000 3.235 174 V HA 0.767 4.887 4.120 0.000 0.000 0.259 174 V C 0.750 176.834 176.094 -0.017 0.000 1.133 174 V CA 1.059 63.353 62.300 -0.011 0.000 1.128 174 V CB -0.380 31.438 31.823 -0.008 0.000 0.757 174 V HN 2.030 nan 8.190 nan 0.000 0.469 175 A N -0.377 122.429 122.820 -0.023 0.000 2.612 175 A HA 0.729 5.049 4.320 0.000 0.000 0.293 175 A C -1.004 176.556 177.584 -0.040 0.000 1.075 175 A CA -0.894 51.124 52.037 -0.031 0.000 0.680 175 A CB 1.393 20.372 19.000 -0.034 0.000 1.279 175 A HN 0.242 nan 8.150 nan 0.000 0.411 176 K N 1.445 121.817 120.400 -0.046 0.000 2.425 176 K HA 0.573 4.893 4.320 0.000 0.000 0.259 176 K C -1.358 175.196 176.600 -0.076 0.000 0.978 176 K CA -0.083 56.171 56.287 -0.054 0.000 0.883 176 K CB 1.462 33.938 32.500 -0.041 0.000 1.110 176 K HN 0.579 nan 8.250 nan 0.000 0.436 177 I N 5.242 125.750 120.570 -0.103 0.000 2.321 177 I HA 0.250 4.421 4.170 0.000 0.000 0.291 177 I C -2.174 173.829 176.117 -0.191 0.000 0.998 177 I CA -2.594 58.616 61.300 -0.150 0.000 1.227 177 I CB 1.269 39.168 38.000 -0.168 0.000 1.368 177 I HN 0.267 nan 8.210 nan 0.000 0.466 178 P HA 0.025 nan 4.420 nan 0.000 0.269 178 P C 0.464 177.560 177.300 -0.340 0.000 1.209 178 P CA -0.086 62.847 63.100 -0.279 0.000 0.776 178 P CB 0.856 32.266 31.700 -0.484 0.000 0.876 179 A N 3.026 125.740 122.820 -0.176 0.000 1.948 179 A HA -0.245 4.075 4.320 0.000 0.000 0.220 179 A C 1.845 179.380 177.584 -0.082 0.000 1.177 179 A CA 1.821 53.748 52.037 -0.183 0.000 0.636 179 A CB -1.684 17.498 19.000 0.304 0.000 0.815 179 A HN 0.803 nan 8.150 nan 0.000 0.449 180 H N -2.564 116.512 119.070 0.010 0.000 2.546 180 H HA 0.111 4.667 4.556 0.000 0.000 0.277 180 H C 1.169 176.493 175.328 -0.006 0.000 1.004 180 H CA 1.011 57.068 56.048 0.014 0.000 1.231 180 H CB -0.395 29.367 29.762 -0.000 0.000 1.382 180 H HN 0.345 nan 8.280 nan 0.000 0.580 181 M N 0.860 120.276 119.600 -0.307 0.000 2.618 181 M HA 0.153 4.633 4.480 0.000 0.000 0.240 181 M C 0.106 176.331 176.300 -0.125 0.000 1.123 181 M CA 0.198 55.394 55.300 -0.174 0.000 1.060 181 M CB -0.211 32.245 32.600 -0.241 0.000 1.535 181 M HN 0.172 nan 8.290 nan 0.000 0.507 182 M N -0.697 118.838 119.600 -0.109 0.000 2.318 182 M HA 0.501 4.981 4.480 0.000 0.000 0.347 182 M C 1.010 177.346 176.300 0.061 0.000 1.175 182 M CA -0.133 55.118 55.300 -0.081 0.000 1.075 182 M CB 1.047 33.599 32.600 -0.079 0.000 1.614 182 M HN 0.178 nan 8.290 nan 0.000 0.456 183 G N 0.511 109.339 108.800 0.047 0.000 3.190 183 G HA2 0.164 4.124 3.960 0.000 0.000 0.191 183 G HA3 0.164 4.124 3.960 0.000 0.000 0.191 183 G C -0.523 174.433 174.900 0.092 0.000 1.523 183 G CA -0.189 44.951 45.100 0.066 0.000 0.842 183 G HN 0.611 nan 8.290 nan 0.000 0.782 184 S N 0.428 116.107 115.700 -0.035 0.000 2.544 184 S HA 0.415 4.885 4.470 0.000 0.000 0.290 184 S C 1.306 175.980 174.600 0.123 0.000 1.276 184 S CA 1.462 59.620 58.200 -0.069 0.000 1.075 184 S CB 0.034 62.974 63.200 -0.433 0.000 0.849 184 S HN 2.159 nan 8.310 nan 0.000 0.494 185 G N 4.315 113.190 108.800 0.125 0.000 2.278 185 G HA2 -0.200 3.761 3.960 0.000 0.000 0.210 185 G HA3 -0.200 3.761 3.960 0.000 0.000 0.210 185 G C 0.247 175.185 174.900 0.063 0.000 1.000 185 G CA -0.179 45.008 45.100 0.145 0.000 0.635 185 G HN 0.770 nan 8.290 nan 0.000 0.495 186 I N 1.759 122.397 120.570 0.114 0.000 2.845 186 I HA 0.262 4.432 4.170 0.000 0.000 0.296 186 I C 1.838 177.938 176.117 -0.029 0.000 1.216 186 I CA 2.221 63.526 61.300 0.008 0.000 1.438 186 I CB 0.413 38.478 38.000 0.108 0.000 1.342 186 I HN 1.196 nan 8.210 nan 0.000 0.577 187 G N 4.033 112.784 108.800 -0.082 0.000 2.199 187 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 187 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 187 G C 0.477 175.353 174.900 -0.041 0.000 0.982 187 G CA -0.045 45.025 45.100 -0.050 0.000 0.632 187 G HN 1.073 nan 8.290 nan 0.000 0.529 188 A N 0.538 123.328 122.820 -0.050 0.000 2.555 188 A HA 0.599 4.919 4.320 0.000 0.000 0.233 188 A C 1.746 179.310 177.584 -0.034 0.000 1.060 188 A CA 1.360 53.378 52.037 -0.032 0.000 0.759 188 A CB 0.193 19.176 19.000 -0.028 0.000 0.995 188 A HN 1.059 nan 8.150 nan 0.000 0.506 189 S N 0.282 115.973 115.700 -0.014 0.000 2.383 189 S HA -0.039 4.431 4.470 0.000 0.000 0.229 189 S C 1.000 175.604 174.600 0.005 0.000 1.030 189 S CA 1.733 59.931 58.200 -0.003 0.000 1.002 189 S CB -0.129 63.073 63.200 0.003 0.000 0.829 189 S HN 0.918 nan 8.310 nan 0.000 0.467 190 S N -0.226 115.471 115.700 -0.005 0.000 2.668 190 S HA 0.330 4.800 4.470 0.000 0.000 0.277 190 S C 0.801 175.384 174.600 -0.028 0.000 1.170 190 S CA -0.386 57.812 58.200 -0.004 0.000 0.994 190 S CB 1.432 64.640 63.200 0.013 0.000 1.051 190 S HN 0.283 nan 8.310 nan 0.000 0.484 191 S N 3.668 119.334 115.700 -0.057 0.000 2.465 191 S HA -0.087 4.383 4.470 0.000 0.000 0.241 191 S C 1.743 176.326 174.600 -0.028 0.000 1.000 191 S CA 0.915 59.078 58.200 -0.062 0.000 0.964 191 S CB -0.405 62.739 63.200 -0.092 0.000 0.763 191 S HN 0.938 nan 8.310 nan 0.000 0.512 192 A N 1.413 124.217 122.820 -0.026 0.000 2.167 192 A HA 0.207 4.528 4.320 0.000 0.000 0.214 192 A C 2.045 179.633 177.584 0.008 0.000 1.151 192 A CA 0.982 53.011 52.037 -0.014 0.000 0.735 192 A CB -0.401 18.588 19.000 -0.017 0.000 0.802 192 A HN 0.847 nan 8.150 nan 0.000 0.467 193 S N -2.728 112.981 115.700 0.015 0.000 2.937 193 S HA 0.410 4.880 4.470 0.000 0.000 0.252 193 S C 0.106 174.732 174.600 0.043 0.000 1.022 193 S CA 0.432 58.648 58.200 0.027 0.000 1.079 193 S CB 0.028 63.241 63.200 0.020 0.000 1.035 193 S HN 0.376 nan 8.310 nan 0.000 0.594 194 T N 1.771 116.358 114.554 0.055 0.000 2.749 194 T HA 0.426 4.776 4.350 0.000 0.000 0.310 194 T C -2.392 172.387 174.700 0.132 0.000 1.496 194 T CA -0.520 61.636 62.100 0.094 0.000 1.006 194 T CB 1.560 70.475 68.868 0.079 0.000 1.457 194 T HN 0.387 nan 8.240 nan 0.000 0.497 195 D N 0.794 121.316 120.400 0.203 0.000 2.437 195 D HA 0.538 5.179 4.640 0.000 0.000 0.259 195 D C -0.667 175.832 176.300 0.332 0.000 1.118 195 D CA -0.258 53.888 54.000 0.244 0.000 1.017 195 D CB 0.971 41.900 40.800 0.215 0.000 1.120 195 D HN 0.604 nan 8.370 nan 0.000 0.541 196 Y N -2.409 117.935 120.300 0.074 0.000 2.644 196 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 196 Y C -1.612 174.305 175.900 0.028 0.000 1.119 196 Y CA -1.597 56.548 58.100 0.074 0.000 1.060 196 Y CB 0.620 39.123 38.460 0.071 0.000 1.294 196 Y HN 0.062 nan 8.280 nan 0.000 0.472 197 D N 1.511 121.915 120.400 0.006 0.000 2.163 197 D HA 0.423 5.063 4.640 0.000 0.000 0.248 197 D C -0.444 175.737 176.300 -0.199 0.000 1.035 197 D CA -0.148 53.793 54.000 -0.098 0.000 0.872 197 D CB 1.842 42.650 40.800 0.012 0.000 1.183 197 D HN 0.611 nan 8.370 nan 0.000 0.445 198 I N 2.200 122.651 120.570 -0.198 0.000 2.322 198 I HA 0.113 4.283 4.170 0.000 0.000 0.292 198 I C 0.896 176.976 176.117 -0.062 0.000 1.060 198 I CA -0.301 60.907 61.300 -0.153 0.000 1.309 198 I CB 0.322 38.244 38.000 -0.129 0.000 1.415 198 I HN 0.230 nan 8.210 nan 0.000 0.492 199 M N 5.363 124.941 119.600 -0.037 0.000 3.652 199 M HA 0.592 5.072 4.480 0.000 0.000 0.208 199 M C -0.136 176.191 176.300 0.045 0.000 1.307 199 M CA -0.191 55.119 55.300 0.017 0.000 1.524 199 M CB 0.080 32.693 32.600 0.022 0.000 1.067 199 M HN 0.472 nan 8.290 nan 0.000 0.590 200 A N 0.578 123.441 122.820 0.071 0.000 2.276 200 A HA 0.643 4.963 4.320 0.000 0.000 0.316 200 A C 0.805 178.499 177.584 0.182 0.000 1.229 200 A CA -0.796 51.297 52.037 0.093 0.000 0.851 200 A CB 0.764 19.810 19.000 0.077 0.000 1.165 200 A HN 0.654 nan 8.150 nan 0.000 0.513 201 S N 2.199 117.973 115.700 0.123 0.000 2.428 201 S HA -0.016 4.454 4.470 0.000 0.000 0.230 201 S C 0.671 175.357 174.600 0.143 0.000 1.014 201 S CA 0.744 59.040 58.200 0.159 0.000 0.957 201 S CB -0.176 63.074 63.200 0.083 0.000 0.784 201 S HN 0.790 nan 8.310 nan 0.000 0.499 202 N N 0.327 118.976 118.700 -0.085 0.000 2.242 202 N HA 0.300 5.040 4.740 0.000 0.000 0.292 202 N C -2.630 172.545 175.510 -0.557 0.000 1.125 202 N CA -1.725 51.092 53.050 -0.388 0.000 0.783 202 N CB 1.768 40.134 38.487 -0.202 0.000 1.558 202 N HN -0.153 nan 8.380 nan 0.000 0.472 203 P HA -0.084 nan 4.420 nan 0.000 0.220 203 P C 0.499 177.655 177.300 -0.240 0.000 1.148 203 P CA 1.376 64.166 63.100 -0.517 0.000 0.803 203 P CB 0.531 31.959 31.700 -0.454 0.000 0.782 204 E N -0.307 119.768 120.200 -0.208 0.000 2.338 204 E HA -0.125 4.225 4.350 0.000 0.000 0.197 204 E C 1.537 178.082 176.600 -0.090 0.000 1.007 204 E CA 0.728 57.054 56.400 -0.123 0.000 0.849 204 E CB -0.749 28.887 29.700 -0.106 0.000 0.774 204 E HN 0.272 nan 8.360 nan 0.000 0.506 205 D N -0.023 120.318 120.400 -0.098 0.000 2.264 205 D HA -0.087 4.553 4.640 0.000 0.000 0.208 205 D C 1.109 177.381 176.300 -0.048 0.000 0.966 205 D CA 0.790 54.758 54.000 -0.055 0.000 0.864 205 D CB 0.169 40.945 40.800 -0.040 0.000 0.933 205 D HN 0.266 nan 8.370 nan 0.000 0.499 206 L N -0.641 120.542 121.223 -0.067 0.000 2.667 206 L HA 0.263 4.603 4.340 0.000 0.000 0.232 206 L C 1.197 178.035 176.870 -0.053 0.000 1.138 206 L CA -0.060 54.744 54.840 -0.060 0.000 0.921 206 L CB 0.142 42.167 42.059 -0.057 0.000 1.180 206 L HN -0.045 nan 8.230 nan 0.000 0.487 207 G N 1.411 110.179 108.800 -0.052 0.000 2.249 207 G HA2 -0.226 3.734 3.960 0.000 0.000 0.273 207 G HA3 -0.226 3.734 3.960 0.000 0.000 0.273 207 G C 0.050 174.923 174.900 -0.046 0.000 1.036 207 G CA 0.446 45.520 45.100 -0.043 0.000 0.824 207 G HN 0.326 nan 8.290 nan 0.000 0.504 208 V N -4.968 114.910 119.914 -0.060 0.000 3.130 208 V HA 0.947 5.067 4.120 0.000 0.000 0.310 208 V C 0.928 176.979 176.094 -0.072 0.000 1.158 208 V CA -0.169 62.098 62.300 -0.055 0.000 1.029 208 V CB 1.248 33.046 31.823 -0.042 0.000 1.057 208 V HN 1.250 nan 8.190 nan 0.000 0.436 209 A N 0.361 123.146 122.820 -0.059 0.000 2.021 209 A HA 0.360 4.681 4.320 0.000 0.000 0.216 209 A C 0.628 178.167 177.584 -0.075 0.000 1.163 209 A CA 1.660 53.657 52.037 -0.066 0.000 0.676 209 A CB -0.472 18.500 19.000 -0.047 0.000 0.818 209 A HN 1.077 nan 8.150 nan 0.000 0.453 210 D N -2.882 117.487 120.400 -0.052 0.000 2.622 210 D HA 0.532 5.172 4.640 0.000 0.000 0.255 210 D C -1.829 174.490 176.300 0.031 0.000 1.246 210 D CA -0.332 53.659 54.000 -0.016 0.000 0.795 210 D CB 1.424 42.228 40.800 0.005 0.000 1.369 210 D HN 0.035 nan 8.370 nan 0.000 0.425 211 L N 1.246 122.547 121.223 0.130 0.000 2.470 211 L HA 0.550 4.890 4.340 0.000 0.000 0.268 211 L C -1.266 175.689 176.870 0.142 0.000 0.964 211 L CA -0.317 54.609 54.840 0.143 0.000 0.839 211 L CB 1.602 43.798 42.059 0.227 0.000 1.276 211 L HN 0.329 nan 8.230 nan 0.000 0.403 212 K N 4.880 125.326 120.400 0.075 0.000 2.156 212 K HA 0.575 4.896 4.320 0.000 0.000 0.254 212 K C -0.934 175.687 176.600 0.036 0.000 0.950 212 K CA -0.850 55.477 56.287 0.067 0.000 0.849 212 K CB 1.664 34.191 32.500 0.045 0.000 1.100 212 K HN 0.545 nan 8.250 nan 0.000 0.434 213 L N 1.754 123.003 121.223 0.044 0.000 2.601 213 L HA -0.057 4.283 4.340 0.000 0.000 0.277 213 L C 1.332 178.204 176.870 0.003 0.000 1.219 213 L CA 0.959 55.807 54.840 0.014 0.000 0.915 213 L CB -0.223 41.852 42.059 0.028 0.000 1.160 213 L HN 1.123 nan 8.230 nan 0.000 0.494 214 G N 1.494 110.289 108.800 -0.009 0.000 2.176 214 G HA2 -0.220 3.740 3.960 0.000 0.000 0.232 214 G HA3 -0.220 3.740 3.960 0.000 0.000 0.232 214 G C 0.074 174.970 174.900 -0.006 0.000 0.986 214 G CA -0.287 44.806 45.100 -0.011 0.000 0.643 214 G HN 0.607 nan 8.290 nan 0.000 0.522 215 D N 0.348 120.744 120.400 -0.006 0.000 2.372 215 D HA 0.460 5.100 4.640 0.000 0.000 0.243 215 D C 0.916 177.215 176.300 -0.002 0.000 1.121 215 D CA 0.096 54.094 54.000 -0.003 0.000 0.898 215 D CB 0.821 41.620 40.800 -0.001 0.000 1.202 215 D HN 0.317 nan 8.370 nan 0.000 0.428 216 I N 2.057 122.630 120.570 0.005 0.000 2.342 216 I HA 0.180 4.350 4.170 0.000 0.000 0.291 216 I C 0.300 176.411 176.117 -0.010 0.000 1.010 216 I CA -0.541 60.761 61.300 0.002 0.000 1.308 216 I CB 1.009 39.016 38.000 0.012 0.000 1.400 216 I HN 0.057 nan 8.210 nan 0.000 0.488 217 V N 3.123 123.026 119.914 -0.020 0.000 3.001 217 V HA 0.966 5.086 4.120 0.000 0.000 0.314 217 V C -0.247 175.828 176.094 -0.032 0.000 1.099 217 V CA -0.800 61.480 62.300 -0.032 0.000 0.989 217 V CB 1.731 33.523 31.823 -0.051 0.000 1.040 217 V HN 0.742 nan 8.190 nan 0.000 0.434 218 A N 2.989 125.786 122.820 -0.039 0.000 2.324 218 A HA 0.915 5.235 4.320 0.000 0.000 0.330 218 A C -0.605 176.942 177.584 -0.061 0.000 1.165 218 A CA -0.746 51.267 52.037 -0.039 0.000 0.813 218 A CB 0.795 19.773 19.000 -0.037 0.000 1.197 218 A HN 0.925 nan 8.150 nan 0.000 0.484 219 I N 1.954 122.491 120.570 -0.054 0.000 2.382 219 I HA 0.204 4.374 4.170 0.000 0.000 0.286 219 I C -0.116 175.960 176.117 -0.067 0.000 1.002 219 I CA -0.152 61.091 61.300 -0.095 0.000 1.135 219 I CB 1.781 39.724 38.000 -0.095 0.000 1.288 219 I HN 0.699 nan 8.210 nan 0.000 0.448 220 Q N 5.327 125.072 119.800 -0.092 0.000 2.288 220 Q HA 0.156 4.496 4.340 0.000 0.000 0.254 220 Q C -0.382 175.605 176.000 -0.022 0.000 0.932 220 Q CA -0.248 55.526 55.803 -0.048 0.000 0.902 220 Q CB 0.734 29.448 28.738 -0.040 0.000 1.203 220 Q HN 0.538 nan 8.270 nan 0.000 0.415 221 D N 0.948 121.342 120.400 -0.009 0.000 2.945 221 D HA -0.188 4.452 4.640 0.000 0.000 0.225 221 D C -0.760 175.605 176.300 0.107 0.000 1.158 221 D CA 1.147 55.111 54.000 -0.060 0.000 0.805 221 D CB -1.269 39.467 40.800 -0.106 0.000 1.098 221 D HN 0.624 nan 8.370 nan 0.000 0.426 222 H N 0.188 119.238 119.070 -0.033 0.000 2.547 222 H HA 0.364 4.920 4.556 0.000 0.000 0.342 222 H C -0.457 174.869 175.328 -0.004 0.000 1.048 222 H CA -0.859 55.203 56.048 0.024 0.000 1.204 222 H CB 1.720 31.567 29.762 0.141 0.000 1.493 222 H HN -0.060 nan 8.280 nan 0.000 0.511 223 D N 1.857 122.270 120.400 0.021 0.000 2.198 223 D HA 0.093 4.734 4.640 0.000 0.000 0.245 223 D C 0.021 176.294 176.300 -0.045 0.000 1.079 223 D CA -0.389 53.601 54.000 -0.016 0.000 0.854 223 D CB 0.877 41.654 40.800 -0.037 0.000 1.148 223 D HN 0.442 nan 8.370 nan 0.000 0.456 224 N N 2.315 120.983 118.700 -0.054 0.000 2.365 224 N HA 0.057 4.797 4.740 0.000 0.000 0.257 224 N C 0.422 175.829 175.510 -0.172 0.000 1.287 224 N CA -0.059 52.932 53.050 -0.099 0.000 0.882 224 N CB 0.955 39.414 38.487 -0.048 0.000 1.250 224 N HN 0.252 nan 8.380 nan 0.000 0.507 225 S N -0.032 115.530 115.700 -0.229 0.000 2.368 225 S HA -0.053 4.418 4.470 0.000 0.000 0.225 225 S C 0.767 174.816 174.600 -0.919 0.000 1.030 225 S CA 1.439 59.320 58.200 -0.532 0.000 0.999 225 S CB 0.134 63.027 63.200 -0.510 0.000 0.844 225 S HN 0.429 nan 8.310 nan 0.000 0.459 226 Y N -0.008 120.262 120.300 -0.050 0.000 3.131 226 Y HA 0.487 5.037 4.550 0.000 0.000 0.163 226 Y C 1.630 177.492 175.900 -0.063 0.000 0.886 226 Y CA -0.417 57.654 58.100 -0.049 0.000 1.800 226 Y CB -0.833 37.602 38.460 -0.041 0.000 1.321 226 Y HN 0.189 nan 8.280 nan 0.000 0.387 227 G N 0.726 109.583 108.800 0.096 0.000 2.599 227 G HA2 0.416 4.376 3.960 0.000 0.000 0.264 227 G HA3 0.416 4.376 3.960 0.000 0.000 0.264 227 G C -1.009 173.833 174.900 -0.096 0.000 1.200 227 G CA -0.333 44.763 45.100 -0.007 0.000 0.896 227 G HN 0.040 nan 8.290 nan 0.000 0.536 228 V N 0.792 120.604 119.914 -0.170 0.000 2.461 228 V HA 0.520 4.640 4.120 0.000 0.000 0.275 228 V C 1.210 177.069 176.094 -0.391 0.000 1.047 228 V CA 1.116 63.205 62.300 -0.352 0.000 0.955 228 V CB 0.500 32.053 31.823 -0.451 0.000 0.988 228 V HN 1.742 nan 8.190 nan 0.000 0.471 229 G N 4.006 112.539 108.800 -0.446 0.000 2.204 229 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 229 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 229 G C 0.002 174.606 174.900 -0.493 0.000 1.062 229 G CA 0.197 45.015 45.100 -0.470 0.000 0.798 229 G HN 0.910 nan 8.290 nan 0.000 0.496 230 K N 0.453 120.663 120.400 -0.316 0.000 2.378 230 K HA 0.377 4.697 4.320 0.000 0.000 0.288 230 K C 0.368 176.837 176.600 -0.219 0.000 1.057 230 K CA -0.815 55.357 56.287 -0.191 0.000 0.971 230 K CB -0.150 32.297 32.500 -0.088 0.000 0.975 230 K HN 0.373 nan 8.250 nan 0.000 0.475 231 Y N 4.793 124.965 120.300 -0.215 0.000 2.650 231 Y HA 0.090 4.641 4.550 0.000 0.000 0.331 231 Y C -0.222 175.688 175.900 0.017 0.000 1.165 231 Y CA 0.510 58.600 58.100 -0.017 0.000 1.473 231 Y CB 0.398 38.894 38.460 0.060 0.000 1.224 231 Y HN 0.690 nan 8.280 nan 0.000 0.533 232 R N 5.766 125.892 120.500 -0.623 0.000 2.518 232 R HA 0.241 4.581 4.340 0.000 0.000 0.287 232 R C -1.516 174.444 176.300 -0.566 0.000 1.135 232 R CA -1.015 54.812 56.100 -0.455 0.000 0.967 232 R CB 0.763 30.956 30.300 -0.179 0.000 1.212 232 R HN 0.627 nan 8.270 nan 0.000 0.422 233 K N 2.600 122.686 120.400 -0.523 0.000 2.447 233 K HA 0.209 4.529 4.320 0.000 0.000 0.281 233 K C 0.877 177.386 176.600 -0.152 0.000 1.031 233 K CA 1.867 57.977 56.287 -0.295 0.000 1.019 233 K CB 0.525 32.987 32.500 -0.064 0.000 0.918 233 K HN 0.773 nan 8.250 nan 0.000 0.476 234 G N 2.046 110.778 108.800 -0.113 0.000 2.217 234 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 234 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 234 G C 0.239 175.099 174.900 -0.068 0.000 0.990 234 G CA 0.002 45.061 45.100 -0.068 0.000 0.627 234 G HN 0.959 nan 8.290 nan 0.000 0.522 235 A N -0.528 122.237 122.820 -0.091 0.000 2.386 235 A HA 0.786 5.106 4.320 0.000 0.000 0.248 235 A C 0.328 177.893 177.584 -0.033 0.000 1.082 235 A CA 0.543 52.547 52.037 -0.056 0.000 0.789 235 A CB 1.487 20.454 19.000 -0.054 0.000 1.025 235 A HN 1.783 nan 8.150 nan 0.000 0.490 236 V N 1.184 121.087 119.914 -0.018 0.000 2.841 236 V HA 0.731 4.851 4.120 0.000 0.000 0.310 236 V C -0.352 175.747 176.094 0.008 0.000 1.090 236 V CA -0.223 62.072 62.300 -0.008 0.000 0.930 236 V CB 2.384 34.192 31.823 -0.026 0.000 1.014 236 V HN 1.014 nan 8.190 nan 0.000 0.425 237 S N 6.302 122.019 115.700 0.027 0.000 2.536 237 S HA 0.758 5.228 4.470 0.000 0.000 0.298 237 S C -1.046 173.568 174.600 0.023 0.000 1.083 237 S CA -0.571 57.652 58.200 0.039 0.000 0.995 237 S CB 1.606 64.868 63.200 0.102 0.000 1.058 237 S HN 0.642 nan 8.310 nan 0.000 0.488 238 I N 1.992 122.575 120.570 0.023 0.000 2.493 238 I HA 0.709 4.879 4.170 0.000 0.000 0.298 238 I C 0.643 176.777 176.117 0.028 0.000 0.998 238 I CA -0.265 61.044 61.300 0.016 0.000 1.137 238 I CB 1.186 39.196 38.000 0.017 0.000 1.310 238 I HN 0.788 nan 8.210 nan 0.000 0.445 239 G N 4.253 113.062 108.800 0.015 0.000 2.708 239 G HA2 0.662 4.622 3.960 0.000 0.000 0.289 239 G HA3 0.662 4.622 3.960 0.000 0.000 0.289 239 G C -1.774 173.128 174.900 0.003 0.000 1.416 239 G CA -0.419 44.692 45.100 0.019 0.000 0.829 239 G HN 0.278 nan 8.290 nan 0.000 0.480 240 V N 0.392 120.309 119.914 0.004 0.000 2.495 240 V HA 0.419 4.540 4.120 0.000 0.000 0.298 240 V C 0.185 176.261 176.094 -0.030 0.000 1.031 240 V CA -0.779 61.519 62.300 -0.004 0.000 0.871 240 V CB 1.562 33.393 31.823 0.012 0.000 0.988 240 V HN 0.581 nan 8.190 nan 0.000 0.432 241 V N 5.786 125.672 119.914 -0.046 0.000 2.521 241 V HA 0.109 4.230 4.120 0.000 0.000 0.286 241 V C 1.002 177.052 176.094 -0.074 0.000 1.034 241 V CA 0.673 62.922 62.300 -0.085 0.000 1.045 241 V CB 1.264 33.042 31.823 -0.075 0.000 0.974 241 V HN 0.871 nan 8.190 nan 0.000 0.480 242 V N 1.519 121.361 119.914 -0.119 0.000 3.562 242 V HA 0.408 4.528 4.120 0.000 0.000 0.270 242 V C 0.283 176.372 176.094 -0.007 0.000 1.418 242 V CA 0.725 62.996 62.300 -0.048 0.000 1.033 242 V CB -0.394 31.432 31.823 0.005 0.000 0.820 242 V HN 1.029 nan 8.190 nan 0.000 0.441 243 H N -0.614 118.397 119.070 -0.098 0.000 2.990 243 H HA 0.806 5.362 4.556 0.000 0.000 0.343 243 H C -0.168 175.071 175.328 -0.149 0.000 1.270 243 H CA -0.272 55.700 56.048 -0.127 0.000 1.118 243 H CB 0.967 30.614 29.762 -0.192 0.000 1.861 243 H HN 0.224 nan 8.280 nan 0.000 0.544 244 S N 0.924 116.707 115.700 0.139 0.000 2.608 244 S HA 0.586 5.056 4.470 0.000 0.000 0.261 244 S C 0.680 175.255 174.600 -0.041 0.000 1.314 244 S CA -0.450 57.758 58.200 0.012 0.000 0.992 244 S CB 0.273 63.496 63.200 0.038 0.000 0.935 244 S HN 1.106 nan 8.310 nan 0.000 0.564 245 A N 0.272 122.945 122.820 -0.245 0.000 2.492 245 A HA 0.440 4.760 4.320 0.000 0.000 0.236 245 A C 0.339 177.842 177.584 -0.135 0.000 1.078 245 A CA -0.297 51.564 52.037 -0.292 0.000 0.773 245 A CB -0.878 17.851 19.000 -0.452 0.000 1.023 245 A HN 0.985 nan 8.150 nan 0.000 0.504 246 C N -0.207 119.025 119.300 -0.114 0.000 2.802 246 C HA 0.544 5.004 4.460 0.000 0.000 0.307 246 C C 1.694 176.684 174.990 -0.000 0.000 1.222 246 C CA 0.019 58.962 59.018 -0.125 0.000 1.580 246 C CB 1.373 28.928 27.740 -0.307 0.000 2.119 246 C HN 1.009 nan 8.230 nan 0.000 0.479 247 V N -0.201 119.727 119.914 0.024 0.000 2.992 247 V HA 0.122 4.242 4.120 0.000 0.000 0.250 247 V C 0.862 176.998 176.094 0.070 0.000 1.090 247 V CA 0.923 63.257 62.300 0.056 0.000 1.101 247 V CB -0.493 31.367 31.823 0.060 0.000 0.743 247 V HN 0.717 nan 8.190 nan 0.000 0.468 248 S N 1.371 117.115 115.700 0.074 0.000 2.603 248 S HA 0.711 5.182 4.470 0.000 0.000 0.268 248 S C 0.513 175.225 174.600 0.187 0.000 1.317 248 S CA 0.090 58.358 58.200 0.113 0.000 1.012 248 S CB 1.147 64.394 63.200 0.078 0.000 0.926 248 S HN 0.960 nan 8.310 nan 0.000 0.539 249 A N 1.045 123.967 122.820 0.170 0.000 2.520 249 A HA 0.485 4.806 4.320 0.000 0.000 0.245 249 A C 1.468 179.168 177.584 0.193 0.000 1.072 249 A CA 0.291 52.418 52.037 0.149 0.000 0.761 249 A CB -1.145 17.917 19.000 0.104 0.000 1.004 249 A HN 1.777 nan 8.150 nan 0.000 0.499 250 G N 1.568 110.436 108.800 0.113 0.000 2.176 250 G HA2 -0.183 3.777 3.960 0.000 0.000 0.253 250 G HA3 -0.183 3.777 3.960 0.000 0.000 0.253 250 G C 0.212 175.056 174.900 -0.093 0.000 0.979 250 G CA 0.520 45.629 45.100 0.013 0.000 0.641 250 G HN 1.044 nan 8.290 nan 0.000 0.530 251 H N -0.132 118.982 119.070 0.073 0.000 2.737 251 H HA 0.708 5.264 4.556 0.000 0.000 0.358 251 H C 0.607 175.931 175.328 -0.008 0.000 1.187 251 H CA 0.244 56.326 56.048 0.058 0.000 1.221 251 H CB 1.928 31.731 29.762 0.069 0.000 1.799 251 H HN 0.944 nan 8.280 nan 0.000 0.568 252 G N 0.348 109.195 108.800 0.077 0.000 2.317 252 G HA2 0.112 4.072 3.960 0.000 0.000 0.293 252 G HA3 0.112 4.072 3.960 0.000 0.000 0.293 252 G C -3.206 171.625 174.900 -0.115 0.000 1.287 252 G CA -1.040 44.041 45.100 -0.030 0.000 0.850 252 G HN 0.230 nan 8.290 nan 0.000 0.515 253 P HA 0.331 nan 4.420 nan 0.000 0.264 253 P C 0.603 177.583 177.300 -0.534 0.000 1.193 253 P CA 0.620 63.480 63.100 -0.400 0.000 0.763 253 P CB 0.791 32.298 31.700 -0.320 0.000 0.810 254 G N 2.128 110.278 108.800 -1.083 0.000 2.476 254 G HA2 0.474 4.434 3.960 0.000 0.000 0.269 254 G HA3 0.474 4.434 3.960 0.000 0.000 0.269 254 G C -0.989 173.704 174.900 -0.345 0.000 1.195 254 G CA -0.301 44.384 45.100 -0.691 0.000 0.843 254 G HN 0.359 nan 8.290 nan 0.000 0.545 255 V N 1.498 121.309 119.914 -0.172 0.000 2.531 255 V HA 0.328 4.448 4.120 0.000 0.000 0.301 255 V C -0.190 175.932 176.094 0.046 0.000 1.034 255 V CA -0.714 61.531 62.300 -0.092 0.000 0.865 255 V CB 1.849 33.578 31.823 -0.157 0.000 0.995 255 V HN 0.534 nan 8.190 nan 0.000 0.424 256 V N 5.552 125.496 119.914 0.050 0.000 2.383 256 V HA 0.322 4.442 4.120 0.000 0.000 0.275 256 V C 0.154 176.297 176.094 0.081 0.000 1.036 256 V CA -0.506 61.847 62.300 0.088 0.000 0.889 256 V CB 1.842 33.705 31.823 0.068 0.000 0.985 256 V HN 0.643 nan 8.190 nan 0.000 0.459 257 V N 7.008 126.986 119.914 0.107 0.000 2.521 257 V HA 0.138 4.258 4.120 0.000 0.000 0.286 257 V C 1.155 177.269 176.094 0.034 0.000 1.034 257 V CA 0.398 62.748 62.300 0.082 0.000 1.045 257 V CB 0.993 32.872 31.823 0.095 0.000 0.974 257 V HN 0.888 nan 8.190 nan 0.000 0.480 258 I N 1.762 122.350 120.570 0.030 0.000 4.035 258 I HA 0.457 4.627 4.170 0.000 0.000 0.321 258 I C 0.457 176.576 176.117 0.005 0.000 1.289 258 I CA 0.507 61.817 61.300 0.017 0.000 1.236 258 I CB 0.478 38.510 38.000 0.054 0.000 1.076 258 I HN 0.581 nan 8.210 nan 0.000 0.418 259 M N 1.104 120.711 119.600 0.013 0.000 2.365 259 M HA 0.480 4.960 4.480 0.000 0.000 0.287 259 M C -1.552 174.742 176.300 -0.009 0.000 1.154 259 M CA -0.166 55.136 55.300 0.002 0.000 0.941 259 M CB 2.492 35.124 32.600 0.054 0.000 1.704 259 M HN 0.030 nan 8.290 nan 0.000 0.479 260 T N 2.517 117.051 114.554 -0.034 0.000 2.923 260 T HA 0.936 5.286 4.350 0.000 0.000 0.311 260 T C -0.760 173.915 174.700 -0.042 0.000 1.183 260 T CA 0.417 62.497 62.100 -0.033 0.000 1.020 260 T CB 1.901 70.741 68.868 -0.046 0.000 1.165 260 T HN 1.130 nan 8.240 nan 0.000 0.482 261 G N 2.418 111.199 108.800 -0.031 0.000 2.356 261 G HA2 0.397 4.357 3.960 0.000 0.000 0.281 261 G HA3 0.397 4.357 3.960 0.000 0.000 0.281 261 G C -1.879 173.005 174.900 -0.026 0.000 1.246 261 G CA -0.526 44.556 45.100 -0.029 0.000 0.889 261 G HN 0.809 nan 8.290 nan 0.000 0.486 262 D N -0.546 119.840 120.400 -0.024 0.000 2.181 262 D HA 0.424 5.064 4.640 0.000 0.000 0.248 262 D C 1.641 177.920 176.300 -0.034 0.000 1.020 262 D CA 0.045 54.029 54.000 -0.026 0.000 0.891 262 D CB 1.587 42.377 40.800 -0.018 0.000 1.187 262 D HN 0.558 nan 8.370 nan 0.000 0.443 263 E N 1.019 121.197 120.200 -0.036 0.000 2.265 263 E HA -0.223 4.127 4.350 0.000 0.000 0.196 263 E C 1.294 177.867 176.600 -0.046 0.000 0.996 263 E CA 1.151 57.525 56.400 -0.043 0.000 0.832 263 E CB -0.166 29.512 29.700 -0.037 0.000 0.756 263 E HN 0.342 nan 8.360 nan 0.000 0.491 264 S N 0.435 116.115 115.700 -0.034 0.000 2.447 264 S HA -0.049 4.421 4.470 0.000 0.000 0.233 264 S C 1.708 176.286 174.600 -0.037 0.000 1.006 264 S CA 0.545 58.727 58.200 -0.029 0.000 0.957 264 S CB 0.078 63.270 63.200 -0.014 0.000 0.773 264 S HN 0.177 nan 8.310 nan 0.000 0.507 265 K N 0.161 120.537 120.400 -0.042 0.000 2.387 265 K HA 0.419 4.739 4.320 0.000 0.000 0.197 265 K C 0.202 176.743 176.600 -0.098 0.000 1.127 265 K CA 0.182 56.440 56.287 -0.048 0.000 0.950 265 K CB 0.438 32.929 32.500 -0.015 0.000 1.017 265 K HN 0.413 nan 8.250 nan 0.000 0.519 266 I N 2.931 123.445 120.570 -0.092 0.000 2.339 266 I HA 0.230 4.400 4.170 0.000 0.000 0.290 266 I C -0.435 175.607 176.117 -0.125 0.000 0.994 266 I CA -0.512 60.724 61.300 -0.107 0.000 1.191 266 I CB 1.228 39.186 38.000 -0.069 0.000 1.343 266 I HN -0.193 nan 8.210 nan 0.000 0.458 267 L N 8.633 129.746 121.223 -0.185 0.000 2.313 267 L HA 0.423 4.763 4.340 0.000 0.000 0.273 267 L C -2.439 174.359 176.870 -0.120 0.000 1.028 267 L CA -1.816 52.906 54.840 -0.198 0.000 0.871 267 L CB 1.030 42.849 42.059 -0.401 0.000 1.242 267 L HN 0.239 nan 8.230 nan 0.000 0.434 268 P HA 0.114 nan 4.420 nan 0.000 0.276 268 P C -0.785 176.506 177.300 -0.015 0.000 1.235 268 P CA -0.157 62.922 63.100 -0.036 0.000 0.772 268 P CB 0.776 32.456 31.700 -0.033 0.000 0.871 269 E N 2.199 122.403 120.200 0.006 0.000 2.129 269 E HA 0.160 4.510 4.350 0.000 0.000 0.268 269 E C -0.302 176.302 176.600 0.007 0.000 0.900 269 E CA -0.535 55.878 56.400 0.021 0.000 0.755 269 E CB 1.441 31.171 29.700 0.049 0.000 1.117 269 E HN 0.467 nan 8.360 nan 0.000 0.410 270 E N 2.809 123.009 120.200 0.001 0.000 2.217 270 E HA 0.237 4.587 4.350 0.000 0.000 0.279 270 E C -0.233 176.365 176.600 -0.003 0.000 1.068 270 E CA -0.415 55.982 56.400 -0.005 0.000 0.882 270 E CB 0.582 30.277 29.700 -0.010 0.000 1.039 270 E HN 0.322 nan 8.360 nan 0.000 0.418 271 V N 1.755 121.666 119.914 -0.004 0.000 3.181 271 V HA 0.362 4.482 4.120 0.000 0.000 0.314 271 V C 1.100 177.189 176.094 -0.007 0.000 1.173 271 V CA -0.522 61.776 62.300 -0.004 0.000 1.052 271 V CB 1.691 33.514 31.823 -0.000 0.000 1.123 271 V HN 0.785 nan 8.190 nan 0.000 0.454 272 E N 0.973 121.168 120.200 -0.008 0.000 2.112 272 E HA -0.065 4.285 4.350 0.000 0.000 0.190 272 E C 0.862 177.454 176.600 -0.013 0.000 0.979 272 E CA 0.655 57.048 56.400 -0.011 0.000 0.814 272 E CB 0.446 30.139 29.700 -0.012 0.000 0.762 272 E HN 0.735 nan 8.360 nan 0.000 0.460 273 R N 0.084 120.576 120.500 -0.013 0.000 2.621 273 R HA 0.570 4.910 4.340 0.000 0.000 0.284 273 R C -1.845 174.450 176.300 -0.008 0.000 0.998 273 R CA -0.100 55.989 56.100 -0.018 0.000 0.895 273 R CB 2.225 32.505 30.300 -0.033 0.000 1.195 273 R HN 0.068 nan 8.270 nan 0.000 0.450 274 A N 4.342 127.159 122.820 -0.005 0.000 2.686 274 A HA 0.307 4.627 4.320 0.000 0.000 0.299 274 A C -1.754 175.841 177.584 0.019 0.000 1.151 274 A CA -0.747 51.305 52.037 0.025 0.000 0.851 274 A CB 0.716 19.733 19.000 0.028 0.000 1.448 274 A HN 0.685 nan 8.150 nan 0.000 0.404 275 N N 2.460 121.156 118.700 -0.006 0.000 2.397 275 N HA 0.277 5.018 4.740 0.000 0.000 0.291 275 N C 0.815 176.282 175.510 -0.072 0.000 1.065 275 N CA -0.409 52.619 53.050 -0.037 0.000 0.884 275 N CB 1.770 40.213 38.487 -0.073 0.000 1.551 275 N HN 0.675 nan 8.380 nan 0.000 0.487 276 I N 1.084 121.667 120.570 0.022 0.000 2.756 276 I HA -0.112 4.058 4.170 0.000 0.000 0.262 276 I C 1.692 177.761 176.117 -0.080 0.000 1.225 276 I CA 1.073 62.434 61.300 0.103 0.000 1.472 276 I CB -0.180 37.866 38.000 0.076 0.000 1.094 276 I HN 0.391 nan 8.210 nan 0.000 0.454 277 S N 0.830 116.431 115.700 -0.164 0.000 2.442 277 S HA -0.175 4.295 4.470 0.000 0.000 0.236 277 S C 1.406 175.826 174.600 -0.301 0.000 1.007 277 S CA 1.188 59.254 58.200 -0.224 0.000 0.965 277 S CB -0.599 62.490 63.200 -0.185 0.000 0.773 277 S HN 0.495 nan 8.310 nan 0.000 0.504 278 D N 0.785 120.900 120.400 -0.476 0.000 2.310 278 D HA -0.024 4.616 4.640 0.000 0.000 0.212 278 D C 0.616 176.551 176.300 -0.607 0.000 0.965 278 D CA 0.991 54.622 54.000 -0.616 0.000 0.879 278 D CB -0.215 40.072 40.800 -0.855 0.000 0.921 278 D HN 0.710 nan 8.370 nan 0.000 0.510 279 Y N -0.551 119.665 120.300 -0.140 0.000 2.481 279 Y HA 0.328 4.878 4.550 0.000 0.000 0.247 279 Y C 1.043 176.780 175.900 -0.271 0.000 1.151 279 Y CA -0.334 57.666 58.100 -0.166 0.000 1.238 279 Y CB 0.328 38.698 38.460 -0.151 0.000 1.179 279 Y HN -0.200 nan 8.280 nan 0.000 0.524 280 L N 0.000 121.088 121.223 -0.225 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.554 54.840 -0.477 0.000 0.813 280 L CB 0.000 41.789 42.059 -0.450 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502