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_j 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 0.000 174.747 174.900 -0.255 0.000 0.946 -1 G CA 0.000 44.956 45.100 -0.240 0.000 0.502 0 H N 1.577 120.647 119.070 -0.000 0.000 2.472 0 H HA 0.544 5.100 4.556 0.000 0.000 0.335 0 H C 0.969 176.323 175.328 0.043 0.000 1.136 0 H CA -0.681 55.373 56.048 0.010 0.000 1.264 0 H CB 1.538 31.309 29.762 0.014 0.000 1.486 0 H HN 0.373 nan 8.280 nan 0.000 0.517 1 M N 1.806 121.534 119.600 0.213 0.000 2.243 1 M HA 0.149 4.629 4.480 0.000 0.000 0.341 1 M C 0.373 176.765 176.300 0.154 0.000 1.130 1 M CA 0.364 55.777 55.300 0.188 0.000 1.162 1 M CB 0.564 33.312 32.600 0.245 0.000 1.497 1 M HN 0.422 nan 8.290 nan 0.000 0.456 2 R N 1.522 122.088 120.500 0.109 0.000 2.347 2 R HA 0.219 4.559 4.340 0.000 0.000 0.304 2 R C 0.040 176.375 176.300 0.059 0.000 1.072 2 R CA 0.090 56.231 56.100 0.068 0.000 0.980 2 R CB 0.436 30.756 30.300 0.033 0.000 0.986 2 R HN 0.766 nan 8.270 nan 0.000 0.448 3 T N -1.187 113.392 114.554 0.041 0.000 2.907 3 T HA 0.176 4.526 4.350 0.000 0.000 0.290 3 T C 0.555 175.254 174.700 -0.002 0.000 1.066 3 T CA -1.101 61.001 62.100 0.003 0.000 1.012 3 T CB 1.325 70.175 68.868 -0.030 0.000 1.184 3 T HN 0.573 nan 8.240 nan 0.000 0.522 4 N N 0.156 118.843 118.700 -0.021 0.000 2.375 4 N HA 0.003 4.743 4.740 0.000 0.000 0.220 4 N C 1.129 176.644 175.510 0.009 0.000 1.170 4 N CA -0.423 52.624 53.050 -0.005 0.000 0.833 4 N CB -0.293 38.186 38.487 -0.013 0.000 1.069 4 N HN 0.923 nan 8.380 nan 0.000 0.479 5 K N -0.372 120.034 120.400 0.009 0.000 2.281 5 K HA -0.142 4.178 4.320 0.000 0.000 0.203 5 K C 0.063 176.756 176.600 0.155 0.000 1.046 5 K CA 1.308 57.621 56.287 0.043 0.000 0.938 5 K CB 0.013 32.527 32.500 0.024 0.000 0.737 5 K HN -0.089 nan 8.250 nan 0.000 0.458 6 D N 1.072 121.539 120.400 0.112 0.000 2.317 6 D HA -0.016 4.624 4.640 0.000 0.000 0.211 6 D C 1.467 177.822 176.300 0.092 0.000 0.966 6 D CA 0.665 54.731 54.000 0.110 0.000 0.876 6 D CB 0.133 40.976 40.800 0.072 0.000 0.927 6 D HN 0.329 nan 8.370 nan 0.000 0.519 7 R N -0.223 120.322 120.500 0.075 0.000 2.297 7 R HA 0.188 4.528 4.340 0.000 0.000 0.197 7 R C 0.546 176.895 176.300 0.082 0.000 0.943 7 R CA -0.047 56.090 56.100 0.062 0.000 1.038 7 R CB 0.304 30.626 30.300 0.037 0.000 0.957 7 R HN 0.127 nan 8.270 nan 0.000 0.484 8 L N 1.150 122.451 121.223 0.130 0.000 2.452 8 L HA 0.150 4.490 4.340 0.000 0.000 0.267 8 L C 0.147 177.137 176.870 0.201 0.000 1.188 8 L CA -0.390 54.546 54.840 0.160 0.000 0.821 8 L CB 0.886 43.061 42.059 0.192 0.000 1.102 8 L HN -0.196 nan 8.230 nan 0.000 0.470 9 V N 2.655 122.670 119.914 0.168 0.000 2.427 9 V HA 0.372 4.492 4.120 0.000 0.000 0.286 9 V C 0.127 176.331 176.094 0.183 0.000 1.034 9 V CA -0.572 61.805 62.300 0.128 0.000 0.893 9 V CB 1.537 33.407 31.823 0.078 0.000 0.982 9 V HN 0.670 nan 8.190 nan 0.000 0.452 10 R N 4.497 125.050 120.500 0.088 0.000 2.338 10 R HA 0.780 5.120 4.340 0.000 0.000 0.317 10 R C -1.271 175.039 176.300 0.017 0.000 0.968 10 R CA -0.399 55.720 56.100 0.032 0.000 0.849 10 R CB 1.192 31.348 30.300 -0.241 0.000 1.128 10 R HN 0.788 nan 8.270 nan 0.000 0.448 11 I N 2.603 123.201 120.570 0.047 0.000 2.827 11 I HA 0.251 4.421 4.170 0.000 0.000 0.298 11 I C -0.816 175.323 176.117 0.038 0.000 1.235 11 I CA -0.652 60.669 61.300 0.035 0.000 1.021 11 I CB 2.476 40.503 38.000 0.044 0.000 1.259 11 I HN 0.852 nan 8.210 nan 0.000 0.427 12 S N 6.001 121.717 115.700 0.026 0.000 2.488 12 S HA 0.458 4.928 4.470 0.000 0.000 0.278 12 S C -0.649 173.972 174.600 0.034 0.000 1.259 12 S CA -0.515 57.702 58.200 0.029 0.000 1.061 12 S CB 0.752 63.963 63.200 0.020 0.000 0.910 12 S HN 0.364 nan 8.310 nan 0.000 0.491 13 V N 5.186 125.126 119.914 0.042 0.000 2.357 13 V HA 0.481 4.601 4.120 0.000 0.000 0.284 13 V C 0.254 176.372 176.094 0.040 0.000 1.018 13 V CA -0.704 61.621 62.300 0.042 0.000 0.841 13 V CB 1.318 33.171 31.823 0.051 0.000 0.991 13 V HN 0.950 nan 8.190 nan 0.000 0.437 14 V N 2.912 122.845 119.914 0.033 0.000 2.834 14 V HA 1.125 5.245 4.120 0.000 0.000 0.313 14 V C 0.316 176.427 176.094 0.028 0.000 1.060 14 V CA 0.132 62.450 62.300 0.030 0.000 0.989 14 V CB 1.419 33.255 31.823 0.022 0.000 1.041 14 V HN 0.972 nan 8.190 nan 0.000 0.459 15 G N 2.356 111.171 108.800 0.025 0.000 2.634 15 G HA2 0.726 4.686 3.960 0.000 0.000 0.309 15 G HA3 0.726 4.686 3.960 0.000 0.000 0.309 15 G C -1.378 173.527 174.900 0.008 0.000 1.299 15 G CA -0.186 44.925 45.100 0.018 0.000 0.798 15 G HN 1.284 nan 8.290 nan 0.000 0.490 16 E N -1.260 118.937 120.200 -0.006 0.000 2.413 16 E HA 0.547 4.897 4.350 0.000 0.000 0.277 16 E C -1.127 175.446 176.600 -0.045 0.000 0.958 16 E CA -1.015 55.373 56.400 -0.019 0.000 0.779 16 E CB 2.032 31.720 29.700 -0.020 0.000 1.278 16 E HN 0.423 nan 8.360 nan 0.000 0.456 17 I N 1.692 122.230 120.570 -0.052 0.000 2.598 17 I HA 0.195 4.365 4.170 0.000 0.000 0.284 17 I C 0.437 176.489 176.117 -0.108 0.000 1.140 17 I CA -0.035 61.217 61.300 -0.081 0.000 1.420 17 I CB 0.705 38.659 38.000 -0.076 0.000 1.387 17 I HN 0.628 nan 8.210 nan 0.000 0.553 18 A N 9.642 132.353 122.820 -0.181 0.000 2.340 18 A HA 0.585 4.905 4.320 0.000 0.000 0.268 18 A C -2.225 175.275 177.584 -0.139 0.000 1.100 18 A CA -1.377 50.535 52.037 -0.209 0.000 0.803 18 A CB -0.012 18.684 19.000 -0.506 0.000 1.043 18 A HN 0.469 nan 8.150 nan 0.000 0.488 19 P HA 0.293 nan 4.420 nan 0.000 0.274 19 P C -0.129 177.151 177.300 -0.035 0.000 1.246 19 P CA -0.048 63.023 63.100 -0.047 0.000 0.795 19 P CB 0.608 32.294 31.700 -0.023 0.000 1.006 20 A N 2.366 125.171 122.820 -0.025 0.000 2.540 20 A HA 0.132 4.452 4.320 0.000 0.000 0.239 20 A C 0.304 177.891 177.584 0.006 0.000 1.061 20 A CA 0.471 52.503 52.037 -0.009 0.000 0.758 20 A CB -0.566 18.428 19.000 -0.010 0.000 0.991 20 A HN 0.456 nan 8.150 nan 0.000 0.502 21 K N 1.418 121.829 120.400 0.019 0.000 2.371 21 K HA 0.730 5.050 4.320 0.000 0.000 0.251 21 K C -1.150 175.442 176.600 -0.013 0.000 0.934 21 K CA -0.239 56.054 56.287 0.009 0.000 0.798 21 K CB 2.146 34.663 32.500 0.028 0.000 1.204 21 K HN 0.782 nan 8.250 nan 0.000 0.427 22 M N 2.135 121.722 119.600 -0.022 0.000 2.274 22 M HA 0.288 4.768 4.480 0.000 0.000 0.272 22 M C 0.193 176.475 176.300 -0.031 0.000 1.053 22 M CA -0.445 54.838 55.300 -0.030 0.000 0.978 22 M CB 2.307 34.890 32.600 -0.029 0.000 1.836 22 M HN 0.463 nan 8.290 nan 0.000 0.484 23 R N 0.270 120.750 120.500 -0.033 0.000 2.276 23 R HA 0.209 4.549 4.340 0.000 0.000 0.196 23 R C 0.435 176.725 176.300 -0.016 0.000 0.961 23 R CA 0.262 56.347 56.100 -0.026 0.000 1.024 23 R CB 0.700 30.982 30.300 -0.029 0.000 0.940 23 R HN 0.587 nan 8.270 nan 0.000 0.480 24 S N -0.677 115.014 115.700 -0.016 0.000 2.550 24 S HA 0.297 4.767 4.470 0.000 0.000 0.270 24 S C -2.213 172.351 174.600 -0.060 0.000 1.145 24 S CA -1.480 56.711 58.200 -0.014 0.000 0.852 24 S CB 1.915 65.142 63.200 0.045 0.000 1.119 24 S HN -0.169 nan 8.310 nan 0.000 0.465 25 P HA 0.025 nan 4.420 nan 0.000 0.218 25 P C -0.296 176.870 177.300 -0.223 0.000 1.149 25 P CA 1.010 63.954 63.100 -0.261 0.000 0.817 25 P CB -0.163 31.259 31.700 -0.464 0.000 0.785 26 Y N 0.201 120.504 120.300 0.006 0.000 2.308 26 Y HA 0.313 4.863 4.550 0.000 0.000 0.329 26 Y C 1.064 176.968 175.900 0.007 0.000 1.111 26 Y CA -0.674 57.431 58.100 0.009 0.000 1.179 26 Y CB 0.722 39.187 38.460 0.010 0.000 1.201 26 Y HN -0.218 nan 8.280 nan 0.000 0.483 27 S N 2.212 118.026 115.700 0.190 0.000 2.462 27 S HA 0.514 4.985 4.470 0.000 0.000 0.294 27 S C -0.568 174.089 174.600 0.094 0.000 1.144 27 S CA -0.842 57.424 58.200 0.111 0.000 1.088 27 S CB 1.029 64.280 63.200 0.086 0.000 1.009 27 S HN 0.347 nan 8.310 nan 0.000 0.484 28 V N 3.872 123.824 119.914 0.063 0.000 2.432 28 V HA 0.372 4.492 4.120 0.000 0.000 0.275 28 V C 0.971 177.090 176.094 0.042 0.000 1.043 28 V CA -0.678 61.644 62.300 0.037 0.000 0.925 28 V CB 1.131 32.972 31.823 0.030 0.000 0.985 28 V HN 1.037 nan 8.190 nan 0.000 0.466 29 T N 0.997 115.571 114.554 0.034 0.000 2.847 29 T HA 0.137 4.487 4.350 0.000 0.000 0.279 29 T C 1.281 176.007 174.700 0.044 0.000 0.984 29 T CA 0.039 62.164 62.100 0.042 0.000 0.988 29 T CB 1.041 69.930 68.868 0.035 0.000 1.040 29 T HN 0.622 nan 8.240 nan 0.000 0.528 30 T N 0.779 115.364 114.554 0.052 0.000 2.897 30 T HA -0.060 4.290 4.350 0.000 0.000 0.271 30 T C 1.224 175.945 174.700 0.035 0.000 1.084 30 T CA 1.414 63.544 62.100 0.050 0.000 1.123 30 T CB -0.318 68.583 68.868 0.055 0.000 0.865 30 T HN 0.689 nan 8.240 nan 0.000 0.496 31 E N 0.370 120.586 120.200 0.028 0.000 2.489 31 E HA 0.332 4.682 4.350 0.000 0.000 0.193 31 E C 1.424 178.030 176.600 0.010 0.000 1.057 31 E CA 0.250 56.660 56.400 0.018 0.000 0.866 31 E CB -0.396 29.314 29.700 0.015 0.000 0.916 31 E HN 0.446 nan 8.360 nan 0.000 0.500 32 G N 1.261 110.067 108.800 0.010 0.000 2.176 32 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 32 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 32 G C 0.438 175.326 174.900 -0.020 0.000 1.024 32 G CA 0.643 45.742 45.100 -0.002 0.000 0.755 32 G HN 0.405 nan 8.290 nan 0.000 0.507 33 T N -2.817 111.727 114.554 -0.017 0.000 2.952 33 T HA 0.829 5.179 4.350 0.000 0.000 0.286 33 T C 0.281 174.956 174.700 -0.043 0.000 1.024 33 T CA -0.264 61.815 62.100 -0.035 0.000 1.029 33 T CB 2.575 71.433 68.868 -0.015 0.000 1.094 33 T HN 1.606 nan 8.240 nan 0.000 0.515 34 V N -0.655 119.208 119.914 -0.086 0.000 2.667 34 V HA 0.825 4.945 4.120 0.000 0.000 0.308 34 V C -0.475 175.638 176.094 0.032 0.000 1.048 34 V CA -1.262 60.987 62.300 -0.084 0.000 0.928 34 V CB 1.247 32.827 31.823 -0.405 0.000 1.004 34 V HN 1.017 nan 8.190 nan 0.000 0.444 35 R N 2.141 122.720 120.500 0.132 0.000 2.686 35 R HA 0.731 5.071 4.340 0.000 0.000 0.283 35 R C -1.574 174.855 176.300 0.215 0.000 0.978 35 R CA -0.856 55.339 56.100 0.157 0.000 0.897 35 R CB 2.692 33.053 30.300 0.102 0.000 1.192 35 R HN 0.667 nan 8.270 nan 0.000 0.457 36 V N 5.434 125.450 119.914 0.170 0.000 2.320 36 V HA 0.358 4.478 4.120 0.000 0.000 0.265 36 V C 0.128 176.257 176.094 0.059 0.000 1.048 36 V CA -0.242 62.107 62.300 0.083 0.000 0.865 36 V CB 0.063 31.897 31.823 0.019 0.000 1.043 36 V HN 0.561 nan 8.190 nan 0.000 0.474 37 I N 2.767 123.370 120.570 0.056 0.000 2.865 37 I HA 0.745 4.915 4.170 0.000 0.000 0.302 37 I C -2.837 173.303 176.117 0.039 0.000 1.140 37 I CA -2.845 58.488 61.300 0.054 0.000 1.021 37 I CB 2.404 40.447 38.000 0.072 0.000 1.233 37 I HN 0.256 nan 8.210 nan 0.000 0.427 38 P HA 0.243 nan 4.420 nan 0.000 0.269 38 P C -0.234 177.080 177.300 0.023 0.000 1.215 38 P CA -0.168 62.945 63.100 0.022 0.000 0.780 38 P CB 1.131 32.842 31.700 0.018 0.000 0.898 39 V N 0.864 120.786 119.914 0.013 0.000 6.972 39 V HA 0.367 4.487 4.120 0.000 0.000 0.271 39 V C 0.419 176.522 176.094 0.014 0.000 1.690 39 V CA -0.445 61.867 62.300 0.021 0.000 0.593 39 V CB -0.496 31.331 31.823 0.008 0.000 1.625 39 V HN 0.374 nan 8.190 nan 0.000 0.356 40 L N -0.203 121.030 121.223 0.017 0.000 2.397 40 L HA 1.054 5.394 4.340 0.000 0.000 0.266 40 L C 0.419 177.336 176.870 0.078 0.000 1.040 40 L CA 0.215 55.087 54.840 0.053 0.000 0.800 40 L CB 0.001 42.099 42.059 0.064 0.000 1.324 40 L HN 1.187 nan 8.230 nan 0.000 0.469 41 G N -1.980 106.908 108.800 0.147 0.000 2.760 41 G HA2 0.423 4.383 3.960 0.000 0.000 0.246 41 G HA3 0.423 4.383 3.960 0.000 0.000 0.246 41 G C 0.219 175.084 174.900 -0.058 0.000 1.359 41 G CA -0.259 44.877 45.100 0.061 0.000 0.861 41 G HN 2.670 nan 8.290 nan 0.000 0.541 42 G N -1.811 106.919 108.800 -0.117 0.000 2.796 42 G HA2 0.190 4.150 3.960 0.000 0.000 0.226 42 G HA3 0.190 4.150 3.960 0.000 0.000 0.226 42 G C -0.064 174.725 174.900 -0.184 0.000 1.381 42 G CA 0.119 45.139 45.100 -0.133 0.000 0.867 42 G HN 1.764 nan 8.290 nan 0.000 0.552 43 I N 1.216 121.632 120.570 -0.258 0.000 2.322 43 I HA 0.333 4.503 4.170 0.000 0.000 0.292 43 I C 0.739 176.493 176.117 -0.604 0.000 1.060 43 I CA -0.083 60.960 61.300 -0.429 0.000 1.309 43 I CB 1.249 38.915 38.000 -0.558 0.000 1.415 43 I HN 0.423 nan 8.210 nan 0.000 0.492 44 T N 6.218 120.516 114.554 -0.426 0.000 2.733 44 T HA 0.202 4.552 4.350 0.000 0.000 0.294 44 T C 0.749 175.243 174.700 -0.342 0.000 0.956 44 T CA -0.139 61.756 62.100 -0.342 0.000 0.987 44 T CB 0.425 69.155 68.868 -0.230 0.000 0.920 44 T HN 0.317 nan 8.240 nan 0.000 0.470 45 Y N 2.274 122.530 120.300 -0.074 0.000 2.337 45 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 45 Y C 2.219 178.089 175.900 -0.050 0.000 1.123 45 Y CA 0.562 58.631 58.100 -0.051 0.000 1.201 45 Y CB 0.107 38.546 38.460 -0.035 0.000 1.011 45 Y HN 0.603 nan 8.280 nan 0.000 0.545 46 N N -1.043 117.681 118.700 0.039 0.000 2.197 46 N HA 0.124 4.864 4.740 0.000 0.000 0.228 46 N C -1.016 174.406 175.510 -0.147 0.000 1.212 46 N CA 0.212 53.270 53.050 0.013 0.000 0.883 46 N CB 0.162 38.694 38.487 0.075 0.000 1.107 46 N HN -0.011 nan 8.380 nan 0.000 0.519 47 V N 1.407 121.164 119.914 -0.262 0.000 2.531 47 V HA 0.480 4.600 4.120 0.000 0.000 0.301 47 V C -0.440 175.552 176.094 -0.170 0.000 1.034 47 V CA -0.767 61.290 62.300 -0.405 0.000 0.865 47 V CB 1.745 33.110 31.823 -0.763 0.000 0.995 47 V HN 0.390 nan 8.190 nan 0.000 0.424 48 K N 2.770 123.140 120.400 -0.048 0.000 2.512 48 K HA 0.740 5.060 4.320 0.000 0.000 0.263 48 K C -1.006 175.615 176.600 0.035 0.000 0.966 48 K CA -0.935 55.364 56.287 0.021 0.000 0.851 48 K CB 2.343 34.897 32.500 0.091 0.000 1.395 48 K HN 0.294 nan 8.250 nan 0.000 0.440 49 V N 2.003 121.927 119.914 0.017 0.000 2.584 49 V HA 0.206 4.326 4.120 0.000 0.000 0.303 49 V C 1.074 177.164 176.094 -0.007 0.000 1.035 49 V CA 2.710 65.005 62.300 -0.008 0.000 1.172 49 V CB -0.279 31.515 31.823 -0.048 0.000 0.896 49 V HN 1.134 nan 8.190 nan 0.000 0.486 50 G N 4.627 113.438 108.800 0.018 0.000 2.339 50 G HA2 -0.178 3.782 3.960 0.000 0.000 0.209 50 G HA3 -0.178 3.782 3.960 0.000 0.000 0.209 50 G C -0.012 174.929 174.900 0.069 0.000 1.015 50 G CA 0.079 45.192 45.100 0.023 0.000 0.635 50 G HN 0.732 nan 8.290 nan 0.000 0.499 51 D N 1.065 121.536 120.400 0.119 0.000 2.360 51 D HA 0.469 5.109 4.640 0.000 0.000 0.242 51 D C 0.832 177.258 176.300 0.210 0.000 1.184 51 D CA 0.611 54.736 54.000 0.208 0.000 0.930 51 D CB 1.171 42.192 40.800 0.367 0.000 1.161 51 D HN 0.248 nan 8.370 nan 0.000 0.447 52 S N -0.193 115.633 115.700 0.210 0.000 2.552 52 S HA 0.172 4.642 4.470 0.000 0.000 0.289 52 S C 1.095 175.868 174.600 0.288 0.000 1.304 52 S CA -0.146 58.161 58.200 0.179 0.000 1.063 52 S CB 0.623 63.865 63.200 0.071 0.000 0.848 52 S HN 0.431 nan 8.310 nan 0.000 0.499 53 A N 4.632 127.558 122.820 0.177 0.000 2.119 53 A HA 0.187 4.507 4.320 0.000 0.000 0.217 53 A C 0.159 177.700 177.584 -0.072 0.000 1.153 53 A CA 0.782 52.844 52.037 0.042 0.000 0.692 53 A CB -0.274 18.632 19.000 -0.157 0.000 0.799 53 A HN 0.815 nan 8.150 nan 0.000 0.458 54 Y N -2.510 117.842 120.300 0.086 0.000 2.602 54 Y HA 0.516 5.066 4.550 0.000 0.000 0.330 54 Y C 1.510 177.310 175.900 -0.168 0.000 1.114 54 Y CA -0.235 57.870 58.100 0.010 0.000 1.182 54 Y CB 1.183 39.629 38.460 -0.025 0.000 1.305 54 Y HN 0.233 nan 8.280 nan 0.000 0.502 55 G N -0.870 107.939 108.800 0.015 0.000 2.176 55 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 55 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 55 G C -0.573 174.142 174.900 -0.307 0.000 0.979 55 G CA -0.384 44.596 45.100 -0.200 0.000 0.641 55 G HN 0.536 nan 8.290 nan 0.000 0.530 56 W N 0.388 121.714 121.300 0.044 0.000 2.376 56 W HA 0.675 5.335 4.660 0.000 0.000 0.322 56 W C 0.685 177.222 176.519 0.030 0.000 1.160 56 W CA -0.472 56.891 57.345 0.031 0.000 1.218 56 W CB 1.301 30.771 29.460 0.018 0.000 1.205 56 W HN 0.434 nan 8.180 nan 0.000 0.559 57 A N 3.251 126.245 122.820 0.290 0.000 3.048 57 A HA 0.578 4.898 4.320 0.000 0.000 0.264 57 A C 0.318 178.003 177.584 0.168 0.000 1.796 57 A CA 0.343 52.487 52.037 0.178 0.000 1.445 57 A CB -1.035 18.048 19.000 0.138 0.000 1.074 57 A HN 0.745 nan 8.150 nan 0.000 0.621 58 G N -0.265 108.633 108.800 0.164 0.000 2.601 58 G HA2 0.482 4.442 3.960 0.000 0.000 0.291 58 G HA3 0.482 4.442 3.960 0.000 0.000 0.291 58 G C -2.037 172.916 174.900 0.088 0.000 1.456 58 G CA -0.540 44.626 45.100 0.111 0.000 0.804 58 G HN 0.319 nan 8.290 nan 0.000 0.499 59 D N -1.486 118.953 120.400 0.065 0.000 2.498 59 D HA 0.530 5.170 4.640 0.000 0.000 0.247 59 D C 0.273 176.624 176.300 0.085 0.000 1.070 59 D CA -0.367 53.668 54.000 0.058 0.000 0.842 59 D CB 0.775 41.629 40.800 0.090 0.000 1.361 59 D HN 0.647 nan 8.370 nan 0.000 0.484 60 H N 0.580 119.604 119.070 -0.077 0.000 2.741 60 H HA -0.158 4.398 4.556 0.000 0.000 0.305 60 H C -0.375 174.847 175.328 -0.177 0.000 1.169 60 H CA 0.438 56.346 56.048 -0.232 0.000 1.144 60 H CB -1.230 28.371 29.762 -0.268 0.000 1.397 60 H HN 0.060 nan 8.280 nan 0.000 0.409 61 V N 0.857 120.767 119.914 -0.008 0.000 2.572 61 V HA 0.010 4.130 4.120 0.000 0.000 0.291 61 V C 0.962 177.032 176.094 -0.040 0.000 1.039 61 V CA 0.345 62.614 62.300 -0.051 0.000 1.055 61 V CB 1.165 32.901 31.823 -0.145 0.000 0.969 61 V HN 0.344 nan 8.190 nan 0.000 0.482 62 E N 7.089 127.273 120.200 -0.026 0.000 2.109 62 E HA 0.313 4.663 4.350 0.000 0.000 0.278 62 E C -2.417 174.147 176.600 -0.061 0.000 0.954 62 E CA -1.856 54.550 56.400 0.010 0.000 0.779 62 E CB 1.316 31.063 29.700 0.079 0.000 1.093 62 E HN 0.512 nan 8.360 nan 0.000 0.401 63 P HA -0.033 nan 4.420 nan 0.000 0.269 63 P C 0.772 178.026 177.300 -0.077 0.000 1.209 63 P CA 0.545 63.590 63.100 -0.092 0.000 0.776 63 P CB 0.878 32.547 31.700 -0.052 0.000 0.876 64 G N 2.002 110.745 108.800 -0.095 0.000 2.583 64 G HA2 -0.239 3.721 3.960 0.000 0.000 0.292 64 G HA3 -0.239 3.721 3.960 0.000 0.000 0.292 64 G C -0.674 174.159 174.900 -0.112 0.000 1.203 64 G CA 0.113 45.156 45.100 -0.095 0.000 0.987 64 G HN 0.576 nan 8.290 nan 0.000 0.554 65 V N 1.222 121.101 119.914 -0.060 0.000 2.370 65 V HA 0.570 4.690 4.120 0.000 0.000 0.279 65 V C 0.459 176.522 176.094 -0.052 0.000 1.029 65 V CA 0.094 62.372 62.300 -0.037 0.000 0.870 65 V CB 1.336 33.232 31.823 0.121 0.000 0.984 65 V HN 0.791 nan 8.190 nan 0.000 0.451 66 S N 4.100 119.737 115.700 -0.105 0.000 2.499 66 S HA 0.547 5.017 4.470 0.000 0.000 0.279 66 S C -0.205 174.268 174.600 -0.211 0.000 1.219 66 S CA -0.432 57.675 58.200 -0.155 0.000 1.062 66 S CB 1.412 64.461 63.200 -0.252 0.000 0.978 66 S HN 0.475 nan 8.310 nan 0.000 0.489 67 V N 5.700 125.525 119.914 -0.149 0.000 2.417 67 V HA 0.515 4.635 4.120 0.000 0.000 0.291 67 V C 0.089 176.126 176.094 -0.096 0.000 1.024 67 V CA -0.655 61.584 62.300 -0.101 0.000 0.861 67 V CB 1.224 33.042 31.823 -0.008 0.000 0.985 67 V HN 0.951 nan 8.190 nan 0.000 0.436 68 M N 3.811 123.355 119.600 -0.093 0.000 2.777 68 M HA 0.968 5.448 4.480 0.000 0.000 0.307 68 M C -0.035 176.281 176.300 0.027 0.000 1.228 68 M CA -0.642 54.670 55.300 0.020 0.000 0.871 68 M CB 1.926 34.543 32.600 0.030 0.000 1.721 68 M HN 0.533 nan 8.290 nan 0.000 0.487 69 A N 1.121 123.969 122.820 0.047 0.000 2.425 69 A HA 0.314 4.634 4.320 0.000 0.000 0.242 69 A C 0.792 178.387 177.584 0.018 0.000 1.077 69 A CA -0.412 51.643 52.037 0.030 0.000 0.781 69 A CB 0.182 19.200 19.000 0.030 0.000 1.020 69 A HN 1.018 nan 8.150 nan 0.000 0.494 70 R N 0.099 120.607 120.500 0.013 0.000 2.148 70 R HA -0.053 4.287 4.340 0.000 0.000 0.227 70 R C 0.469 176.773 176.300 0.008 0.000 1.103 70 R CA 1.651 57.756 56.100 0.007 0.000 0.983 70 R CB -0.204 30.100 30.300 0.006 0.000 0.874 70 R HN 0.843 nan 8.270 nan 0.000 0.451 71 R N -1.610 118.896 120.500 0.010 0.000 2.712 71 R HA 0.221 4.561 4.340 0.000 0.000 0.272 71 R C -0.311 175.994 176.300 0.009 0.000 1.032 71 R CA -0.894 55.210 56.100 0.008 0.000 0.874 71 R CB 0.786 31.090 30.300 0.006 0.000 1.256 71 R HN -0.288 nan 8.270 nan 0.000 0.468 72 K N 0.623 121.027 120.400 0.006 0.000 2.074 72 K HA -0.188 4.132 4.320 0.000 0.000 0.209 72 K C 1.134 177.737 176.600 0.006 0.000 1.048 72 K CA 2.284 58.574 56.287 0.004 0.000 0.926 72 K CB 0.068 32.568 32.500 0.000 0.000 0.713 72 K HN 0.675 nan 8.250 nan 0.000 0.444 73 E N 0.459 120.663 120.200 0.006 0.000 2.333 73 E HA -0.192 4.158 4.350 0.000 0.000 0.198 73 E C 0.857 177.463 176.600 0.010 0.000 1.007 73 E CA 1.135 57.539 56.400 0.007 0.000 0.845 73 E CB -0.144 29.560 29.700 0.006 0.000 0.766 73 E HN 0.539 nan 8.360 nan 0.000 0.507 74 E N 0.523 120.731 120.200 0.012 0.000 2.474 74 E HA 0.034 4.384 4.350 0.000 0.000 0.195 74 E C 1.437 178.049 176.600 0.020 0.000 1.039 74 E CA -0.132 56.277 56.400 0.016 0.000 0.881 74 E CB 0.237 29.946 29.700 0.016 0.000 0.970 74 E HN 0.350 nan 8.360 nan 0.000 0.486 75 E N 0.920 121.130 120.200 0.018 0.000 2.028 75 E HA -0.168 4.182 4.350 0.000 0.000 0.191 75 E C 1.973 178.585 176.600 0.021 0.000 0.988 75 E CA 0.875 57.287 56.400 0.020 0.000 0.799 75 E CB 0.031 29.738 29.700 0.011 0.000 0.755 75 E HN 0.234 nan 8.360 nan 0.000 0.447 76 I N 1.502 122.082 120.570 0.016 0.000 2.118 76 I HA -0.243 3.927 4.170 0.000 0.000 0.241 76 I C -0.688 175.443 176.117 0.023 0.000 1.070 76 I CA 1.208 62.518 61.300 0.017 0.000 1.327 76 I CB -1.398 36.611 38.000 0.014 0.000 1.034 76 I HN 0.168 nan 8.210 nan 0.000 0.405 77 P HA -0.185 nan 4.420 nan 0.000 0.216 77 P C 1.936 179.257 177.300 0.035 0.000 1.153 77 P CA 1.326 64.443 63.100 0.029 0.000 0.848 77 P CB -0.127 31.589 31.700 0.027 0.000 0.787 78 L N -1.020 120.225 121.223 0.036 0.000 2.013 78 L HA -0.141 4.199 4.340 0.000 0.000 0.212 78 L C 2.322 179.221 176.870 0.049 0.000 1.073 78 L CA 2.242 57.109 54.840 0.044 0.000 0.753 78 L CB -1.197 40.889 42.059 0.045 0.000 0.890 78 L HN -0.162 nan 8.230 nan 0.000 0.432 79 M N -1.638 117.989 119.600 0.045 0.000 2.388 79 M HA -0.021 4.459 4.480 0.000 0.000 0.265 79 M C 2.028 178.355 176.300 0.044 0.000 1.088 79 M CA 1.360 56.689 55.300 0.048 0.000 1.134 79 M CB -1.205 31.418 32.600 0.039 0.000 1.384 79 M HN 0.286 nan 8.290 nan 0.000 0.447 80 T N 0.613 115.189 114.554 0.037 0.000 2.939 80 T HA 0.150 4.500 4.350 0.000 0.000 0.254 80 T C 1.988 176.707 174.700 0.031 0.000 1.041 80 T CA 0.672 62.791 62.100 0.030 0.000 1.142 80 T CB 0.074 68.957 68.868 0.026 0.000 0.874 80 T HN 0.255 nan 8.240 nan 0.000 0.452 81 L N 0.916 122.162 121.223 0.039 0.000 2.270 81 L HA 0.152 4.492 4.340 0.000 0.000 0.210 81 L C 0.925 177.828 176.870 0.056 0.000 1.104 81 L CA 0.210 55.078 54.840 0.046 0.000 0.804 81 L CB -0.332 41.758 42.059 0.053 0.000 0.937 81 L HN 0.058 nan 8.230 nan 0.000 0.450 82 S N -0.047 115.688 115.700 0.059 0.000 2.515 82 S HA 0.114 4.584 4.470 0.000 0.000 0.285 82 S C -0.076 174.560 174.600 0.060 0.000 1.265 82 S CA -0.381 57.860 58.200 0.068 0.000 1.079 82 S CB 0.282 63.523 63.200 0.068 0.000 0.877 82 S HN 0.206 nan 8.310 nan 0.000 0.493 83 C N 3.753 123.092 119.300 0.065 0.000 2.529 83 C HA 0.514 4.974 4.460 0.000 0.000 0.329 83 C C 0.642 175.675 174.990 0.071 0.000 1.194 83 C CA -1.068 57.976 59.018 0.044 0.000 1.779 83 C CB 0.382 28.122 27.740 -0.001 0.000 2.322 83 C HN 0.770 nan 8.230 nan 0.000 0.500 84 I N 2.572 123.182 120.570 0.067 0.000 2.598 84 I HA 0.351 4.521 4.170 0.000 0.000 0.284 84 I C 1.358 177.537 176.117 0.104 0.000 1.140 84 I CA 1.824 63.185 61.300 0.101 0.000 1.420 84 I CB 0.118 38.174 38.000 0.093 0.000 1.387 84 I HN 1.096 nan 8.210 nan 0.000 0.553 85 G N 4.173 113.073 108.800 0.166 0.000 2.213 85 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 85 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 85 G C 0.193 175.184 174.900 0.151 0.000 0.992 85 G CA -0.365 44.807 45.100 0.121 0.000 0.632 85 G HN 0.656 nan 8.290 nan 0.000 0.511 86 N N 0.970 119.775 118.700 0.174 0.000 2.453 86 N HA 0.381 5.121 4.740 0.000 0.000 0.253 86 N C 0.175 175.800 175.510 0.191 0.000 1.252 86 N CA 0.147 53.313 53.050 0.194 0.000 0.917 86 N CB 0.554 39.148 38.487 0.177 0.000 1.117 86 N HN 0.515 nan 8.380 nan 0.000 0.442 87 E N 1.178 121.478 120.200 0.168 0.000 2.354 87 E HA 0.238 4.588 4.350 0.000 0.000 0.269 87 E C -1.295 175.373 176.600 0.113 0.000 1.036 87 E CA -0.537 55.950 56.400 0.145 0.000 0.876 87 E CB 0.722 30.488 29.700 0.110 0.000 1.009 87 E HN 0.140 nan 8.360 nan 0.000 0.416 88 V N 5.510 125.482 119.914 0.097 0.000 2.709 88 V HA 0.456 4.576 4.120 0.000 0.000 0.308 88 V C -0.437 175.755 176.094 0.163 0.000 1.062 88 V CA -0.755 61.598 62.300 0.089 0.000 0.901 88 V CB 1.650 33.472 31.823 -0.002 0.000 1.003 88 V HN 0.603 nan 8.190 nan 0.000 0.425 89 I N 3.393 124.065 120.570 0.170 0.000 2.498 89 I HA 0.450 4.620 4.170 0.000 0.000 0.290 89 I C -0.332 175.872 176.117 0.146 0.000 1.032 89 I CA -0.865 60.537 61.300 0.171 0.000 1.073 89 I CB 2.233 40.291 38.000 0.098 0.000 1.251 89 I HN 0.304 nan 8.210 nan 0.000 0.426 90 V N 6.685 126.663 119.914 0.108 0.000 2.508 90 V HA 0.138 4.258 4.120 0.000 0.000 0.281 90 V C 0.854 176.945 176.094 -0.006 0.000 1.041 90 V CA 0.028 62.325 62.300 -0.005 0.000 1.016 90 V CB 0.975 32.700 31.823 -0.163 0.000 0.984 90 V HN 0.698 nan 8.190 nan 0.000 0.478 91 M N 3.640 123.237 119.600 -0.004 0.000 2.346 91 M HA 0.242 4.722 4.480 0.000 0.000 0.280 91 M C 0.410 176.701 176.300 -0.014 0.000 1.075 91 M CA 0.226 55.525 55.300 -0.003 0.000 0.989 91 M CB 0.166 32.771 32.600 0.009 0.000 1.447 91 M HN 0.866 nan 8.290 nan 0.000 0.511 92 S N -1.734 113.949 115.700 -0.028 0.000 2.643 92 S HA 0.855 5.325 4.470 0.000 0.000 0.270 92 S C 0.137 174.709 174.600 -0.045 0.000 1.166 92 S CA -0.059 58.123 58.200 -0.030 0.000 0.815 92 S CB 1.596 64.782 63.200 -0.024 0.000 1.139 92 S HN 0.583 nan 8.310 nan 0.000 0.472 93 G N 1.125 109.901 108.800 -0.040 0.000 2.698 93 G HA2 -0.156 3.804 3.960 0.000 0.000 0.233 93 G HA3 -0.156 3.804 3.960 0.000 0.000 0.233 93 G C -0.160 174.709 174.900 -0.051 0.000 1.352 93 G CA 0.469 45.541 45.100 -0.045 0.000 0.879 93 G HN 0.811 nan 8.290 nan 0.000 0.567 94 D N 0.188 120.556 120.400 -0.054 0.000 2.264 94 D HA 0.178 4.818 4.640 0.000 0.000 0.208 94 D C 2.288 178.549 176.300 -0.066 0.000 0.966 94 D CA 1.804 55.773 54.000 -0.052 0.000 0.864 94 D CB -0.245 40.527 40.800 -0.047 0.000 0.933 94 D HN 0.989 nan 8.370 nan 0.000 0.499 95 A N 0.142 122.904 122.820 -0.096 0.000 2.460 95 A HA 0.073 4.394 4.320 0.000 0.000 0.258 95 A C 0.809 178.327 177.584 -0.109 0.000 1.300 95 A CA -0.408 51.556 52.037 -0.121 0.000 0.913 95 A CB -0.294 18.584 19.000 -0.202 0.000 1.031 95 A HN -0.025 nan 8.150 nan 0.000 0.512 96 K N 0.310 120.665 120.400 -0.075 0.000 2.543 96 K HA 0.176 4.496 4.320 0.000 0.000 0.279 96 K C 1.267 177.847 176.600 -0.032 0.000 1.001 96 K CA 1.360 57.617 56.287 -0.050 0.000 1.088 96 K CB -0.166 32.314 32.500 -0.034 0.000 0.863 96 K HN 0.896 nan 8.250 nan 0.000 0.488 97 G N 2.173 110.964 108.800 -0.015 0.000 2.217 97 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 97 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 97 G C -0.036 174.879 174.900 0.024 0.000 0.990 97 G CA 0.224 45.329 45.100 0.008 0.000 0.627 97 G HN 0.649 nan 8.290 nan 0.000 0.522 98 S N 0.665 116.366 115.700 0.000 0.000 2.572 98 S HA 0.592 5.062 4.470 0.000 0.000 0.279 98 S C 0.601 175.305 174.600 0.174 0.000 1.341 98 S CA 0.010 58.231 58.200 0.035 0.000 1.043 98 S CB 0.956 64.103 63.200 -0.088 0.000 0.887 98 S HN 0.551 nan 8.310 nan 0.000 0.516 99 R N 0.553 121.205 120.500 0.253 0.000 2.637 99 R HA 0.725 5.065 4.340 0.000 0.000 0.291 99 R C 0.310 176.800 176.300 0.317 0.000 0.963 99 R CA -0.593 55.681 56.100 0.289 0.000 0.901 99 R CB 1.995 32.403 30.300 0.180 0.000 1.160 99 R HN 0.736 nan 8.270 nan 0.000 0.457 100 G N 1.269 110.117 108.800 0.079 0.000 2.870 100 G HA2 0.688 4.648 3.960 0.000 0.000 0.299 100 G HA3 0.688 4.648 3.960 0.000 0.000 0.299 100 G C -1.615 173.208 174.900 -0.128 0.000 1.324 100 G CA -0.698 44.180 45.100 -0.369 0.000 0.808 100 G HN 0.455 nan 8.290 nan 0.000 0.535 101 F N -1.598 118.192 119.950 -0.267 0.000 2.631 101 F HA 0.722 5.249 4.527 0.000 0.000 0.308 101 F C -0.548 175.191 175.800 -0.102 0.000 1.097 101 F CA -1.551 56.380 58.000 -0.115 0.000 0.952 101 F CB 1.329 40.319 39.000 -0.015 0.000 1.307 101 F HN 0.375 nan 8.300 nan 0.000 0.450 102 V N 1.923 121.938 119.914 0.169 0.000 2.529 102 V HA 0.159 4.279 4.120 0.000 0.000 0.292 102 V C 1.015 177.218 176.094 0.182 0.000 1.028 102 V CA 0.885 63.241 62.300 0.092 0.000 1.074 102 V CB 0.825 32.711 31.823 0.106 0.000 0.958 102 V HN 1.100 nan 8.190 nan 0.000 0.481 103 T N 0.816 115.412 114.554 0.070 0.000 2.990 103 T HA 0.499 4.849 4.350 0.000 0.000 0.250 103 T C 0.663 175.416 174.700 0.088 0.000 1.041 103 T CA 0.451 62.614 62.100 0.105 0.000 1.010 103 T CB 0.632 69.515 68.868 0.024 0.000 1.003 103 T HN 1.106 nan 8.240 nan 0.000 0.499 104 G N 0.792 109.639 108.800 0.077 0.000 2.342 104 G HA2 0.535 4.495 3.960 0.000 0.000 0.297 104 G HA3 0.535 4.495 3.960 0.000 0.000 0.297 104 G C -2.330 172.633 174.900 0.105 0.000 1.313 104 G CA -0.901 44.251 45.100 0.086 0.000 0.830 104 G HN 0.548 nan 8.290 nan 0.000 0.506 105 K N -0.809 119.671 120.400 0.134 0.000 2.551 105 K HA 0.638 4.958 4.320 0.000 0.000 0.269 105 K C -2.111 174.636 176.600 0.246 0.000 0.949 105 K CA -1.066 55.322 56.287 0.167 0.000 0.849 105 K CB 2.521 35.097 32.500 0.126 0.000 1.411 105 K HN 0.690 nan 8.250 nan 0.000 0.432 106 H N 0.539 119.682 119.070 0.122 0.000 2.906 106 H HA 0.420 4.976 4.556 0.000 0.000 0.324 106 H C -0.709 174.649 175.328 0.050 0.000 0.973 106 H CA -0.201 55.924 56.048 0.128 0.000 1.321 106 H CB 1.420 31.261 29.762 0.132 0.000 1.535 106 H HN 0.918 nan 8.280 nan 0.000 0.518 107 G N 1.702 110.590 108.800 0.147 0.000 2.572 107 G HA2 0.474 4.434 3.960 0.000 0.000 0.261 107 G HA3 0.474 4.434 3.960 0.000 0.000 0.261 107 G C 0.640 175.402 174.900 -0.231 0.000 1.197 107 G CA 0.275 45.355 45.100 -0.033 0.000 0.870 107 G HN 1.212 nan 8.290 nan 0.000 0.548 108 G N -0.768 107.921 108.800 -0.185 0.000 3.662 108 G HA2 -0.198 3.762 3.960 0.000 0.000 0.251 108 G HA3 -0.198 3.762 3.960 0.000 0.000 0.251 108 G C 1.570 176.308 174.900 -0.268 0.000 1.815 108 G CA 1.301 46.274 45.100 -0.212 0.000 1.373 108 G HN 1.925 nan 8.290 nan 0.000 0.571 109 V N -0.901 118.751 119.914 -0.437 0.000 2.720 109 V HA 0.102 4.222 4.120 0.000 0.000 0.256 109 V C 1.029 176.870 176.094 -0.422 0.000 1.082 109 V CA 1.954 63.967 62.300 -0.478 0.000 1.101 109 V CB -1.143 30.215 31.823 -0.775 0.000 0.693 109 V HN 1.423 nan 8.190 nan 0.000 0.479 110 N N 1.024 119.512 118.700 -0.354 0.000 2.621 110 N HA -0.181 4.559 4.740 0.000 0.000 0.269 110 N C -0.348 175.187 175.510 0.043 0.000 1.154 110 N CA 1.128 54.105 53.050 -0.122 0.000 0.696 110 N CB -1.950 36.507 38.487 -0.051 0.000 0.878 110 N HN 0.920 nan 8.380 nan 0.000 0.550 111 H N -1.281 117.777 119.070 -0.021 0.000 2.524 111 H HA 0.590 5.146 4.556 0.000 0.000 0.353 111 H C -0.134 175.224 175.328 0.051 0.000 1.136 111 H CA -1.106 54.951 56.048 0.014 0.000 1.193 111 H CB 1.701 31.476 29.762 0.021 0.000 1.558 111 H HN -0.050 nan 8.280 nan 0.000 0.515 112 V N 4.785 124.795 119.914 0.161 0.000 2.427 112 V HA 0.213 4.333 4.120 0.000 0.000 0.286 112 V C -0.134 176.005 176.094 0.075 0.000 1.034 112 V CA -0.629 61.736 62.300 0.107 0.000 0.893 112 V CB 1.370 33.238 31.823 0.075 0.000 0.982 112 V HN 0.470 nan 8.190 nan 0.000 0.452 113 L N 5.448 126.712 121.223 0.068 0.000 2.307 113 L HA 0.733 5.073 4.340 0.000 0.000 0.284 113 L C -0.735 176.111 176.870 -0.040 0.000 1.023 113 L CA -0.701 54.155 54.840 0.026 0.000 0.810 113 L CB 1.751 43.844 42.059 0.056 0.000 1.231 113 L HN 0.322 nan 8.230 nan 0.000 0.423 114 V N 1.095 120.946 119.914 -0.105 0.000 2.709 114 V HA 0.270 4.390 4.120 0.000 0.000 0.308 114 V C -0.870 174.989 176.094 -0.391 0.000 1.062 114 V CA -0.711 61.425 62.300 -0.273 0.000 0.901 114 V CB 1.971 33.606 31.823 -0.315 0.000 1.003 114 V HN 0.698 nan 8.190 nan 0.000 0.425 115 H N 3.982 122.609 119.070 -0.739 0.000 2.552 115 H HA 0.678 5.234 4.556 0.000 0.000 0.311 115 H C -1.304 173.485 175.328 -0.899 0.000 1.071 115 H CA -0.203 55.395 56.048 -0.749 0.000 1.307 115 H CB 0.646 29.826 29.762 -0.969 0.000 1.416 115 H HN 0.428 nan 8.280 nan 0.000 0.464 116 F N 1.790 121.280 119.950 -0.766 0.000 2.594 116 F HA 0.297 4.824 4.527 0.000 0.000 0.335 116 F C 0.435 175.808 175.800 -0.712 0.000 1.058 116 F CA -1.134 56.529 58.000 -0.561 0.000 0.981 116 F CB 1.020 39.850 39.000 -0.284 0.000 1.289 116 F HN 0.459 nan 8.300 nan 0.000 0.490 117 E N 0.753 120.901 120.200 -0.087 0.000 2.398 117 E HA -0.025 4.325 4.350 0.000 0.000 0.263 117 E C 1.001 177.589 176.600 -0.020 0.000 1.046 117 E CA 0.125 56.506 56.400 -0.031 0.000 0.908 117 E CB 0.651 30.396 29.700 0.075 0.000 0.963 117 E HN 0.723 nan 8.360 nan 0.000 0.431 118 E N 1.825 122.031 120.200 0.010 0.000 2.114 118 E HA -0.283 4.067 4.350 0.000 0.000 0.199 118 E C 0.811 177.427 176.600 0.026 0.000 1.008 118 E CA 1.867 58.284 56.400 0.028 0.000 0.810 118 E CB 0.247 29.979 29.700 0.054 0.000 0.739 118 E HN 0.406 nan 8.360 nan 0.000 0.456 119 E N -0.417 119.796 120.200 0.021 0.000 2.268 119 E HA -0.117 4.233 4.350 0.000 0.000 0.195 119 E C 1.941 178.535 176.600 -0.011 0.000 0.995 119 E CA 0.777 57.184 56.400 0.010 0.000 0.836 119 E CB 0.042 29.750 29.700 0.013 0.000 0.763 119 E HN 0.133 nan 8.360 nan 0.000 0.491 120 V N 0.912 120.809 119.914 -0.029 0.000 2.548 120 V HA -0.169 3.951 4.120 0.000 0.000 0.249 120 V C 2.093 178.126 176.094 -0.101 0.000 1.055 120 V CA 1.109 63.351 62.300 -0.096 0.000 1.065 120 V CB -0.421 31.306 31.823 -0.161 0.000 0.681 120 V HN 0.292 nan 8.190 nan 0.000 0.462 121 L N 0.692 121.892 121.223 -0.038 0.000 2.042 121 L HA -0.135 4.205 4.340 0.000 0.000 0.210 121 L C 2.607 179.541 176.870 0.107 0.000 1.076 121 L CA 1.923 56.770 54.840 0.013 0.000 0.749 121 L CB -1.205 40.903 42.059 0.081 0.000 0.893 121 L HN 0.493 nan 8.230 nan 0.000 0.432 122 G N -0.111 108.740 108.800 0.086 0.000 2.471 122 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 122 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 122 G C 1.625 176.536 174.900 0.018 0.000 1.125 122 G CA 0.313 45.449 45.100 0.060 0.000 0.775 122 G HN 0.368 nan 8.290 nan 0.000 0.548 123 K N -0.498 119.892 120.400 -0.017 0.000 2.400 123 K HA 0.270 4.590 4.320 0.000 0.000 0.194 123 K C 0.603 177.167 176.600 -0.060 0.000 1.033 123 K CA -0.292 55.969 56.287 -0.043 0.000 1.021 123 K CB 0.215 32.676 32.500 -0.064 0.000 0.808 123 K HN 0.240 nan 8.250 nan 0.000 0.505 124 L N 1.091 122.272 121.223 -0.069 0.000 2.453 124 L HA 0.236 4.576 4.340 0.000 0.000 0.261 124 L C -0.179 176.664 176.870 -0.046 0.000 1.179 124 L CA -0.492 54.287 54.840 -0.102 0.000 0.813 124 L CB 0.537 42.500 42.059 -0.159 0.000 1.110 124 L HN 0.047 nan 8.230 nan 0.000 0.466 125 M N 1.211 120.776 119.600 -0.059 0.000 2.433 125 M HA 0.387 4.867 4.480 0.000 0.000 0.290 125 M C -1.114 175.158 176.300 -0.047 0.000 1.173 125 M CA -0.492 54.787 55.300 -0.034 0.000 0.905 125 M CB 1.858 34.441 32.600 -0.029 0.000 1.692 125 M HN 0.104 nan 8.290 nan 0.000 0.462 126 V N 4.944 124.836 119.914 -0.038 0.000 2.694 126 V HA 0.399 4.519 4.120 0.000 0.000 0.306 126 V C 1.331 177.402 176.094 -0.039 0.000 1.054 126 V CA 1.862 64.135 62.300 -0.046 0.000 1.161 126 V CB 0.235 32.036 31.823 -0.038 0.000 0.916 126 V HN 1.207 nan 8.190 nan 0.000 0.490 127 G N 3.646 112.420 108.800 -0.042 0.000 2.217 127 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 127 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 127 G C -0.040 174.840 174.900 -0.033 0.000 0.990 127 G CA 0.037 45.117 45.100 -0.033 0.000 0.627 127 G HN 0.684 nan 8.290 nan 0.000 0.522 128 D N 1.594 121.968 120.400 -0.043 0.000 2.443 128 D HA 0.380 5.020 4.640 0.000 0.000 0.239 128 D C 0.861 177.141 176.300 -0.033 0.000 1.136 128 D CA 0.347 54.320 54.000 -0.045 0.000 0.879 128 D CB 0.631 41.390 40.800 -0.069 0.000 1.195 128 D HN 0.385 nan 8.370 nan 0.000 0.443 129 K N 1.905 122.291 120.400 -0.024 0.000 2.350 129 K HA 0.286 4.606 4.320 0.000 0.000 0.279 129 K C -0.154 176.448 176.600 0.004 0.000 1.027 129 K CA -0.273 56.010 56.287 -0.008 0.000 0.969 129 K CB 1.054 33.550 32.500 -0.005 0.000 0.954 129 K HN 0.286 nan 8.250 nan 0.000 0.474 130 I N 3.860 124.443 120.570 0.022 0.000 2.498 130 I HA 0.243 4.413 4.170 0.000 0.000 0.290 130 I C -0.857 175.291 176.117 0.052 0.000 1.032 130 I CA -0.966 60.366 61.300 0.052 0.000 1.073 130 I CB 1.511 39.552 38.000 0.069 0.000 1.251 130 I HN 0.446 nan 8.210 nan 0.000 0.426 131 L N 7.956 129.218 121.223 0.065 0.000 2.298 131 L HA 0.606 4.946 4.340 0.000 0.000 0.284 131 L C -0.884 176.027 176.870 0.069 0.000 1.013 131 L CA -0.024 54.849 54.840 0.057 0.000 0.824 131 L CB 1.034 43.121 42.059 0.047 0.000 1.221 131 L HN 0.382 nan 8.230 nan 0.000 0.418 132 I N 4.980 125.588 120.570 0.063 0.000 2.336 132 I HA 0.327 4.497 4.170 0.000 0.000 0.292 132 I C 0.140 176.299 176.117 0.070 0.000 0.991 132 I CA -0.498 60.845 61.300 0.071 0.000 1.227 132 I CB 1.151 39.193 38.000 0.070 0.000 1.366 132 I HN 0.475 nan 8.210 nan 0.000 0.466 133 K N 6.241 126.687 120.400 0.077 0.000 2.150 133 K HA 0.461 4.781 4.320 0.000 0.000 0.261 133 K C -0.160 176.512 176.600 0.121 0.000 1.127 133 K CA -0.339 55.989 56.287 0.068 0.000 0.989 133 K CB 0.696 33.218 32.500 0.037 0.000 1.475 133 K HN 0.694 nan 8.250 nan 0.000 0.391 134 A N 2.718 125.611 122.820 0.122 0.000 2.409 134 A HA 0.346 4.666 4.320 0.000 0.000 0.262 134 A C -1.155 176.591 177.584 0.270 0.000 1.113 134 A CA -0.116 52.018 52.037 0.162 0.000 0.790 134 A CB 0.081 19.148 19.000 0.111 0.000 1.046 134 A HN 0.769 nan 8.150 nan 0.000 0.496 135 W N 1.449 122.754 121.300 0.010 0.000 4.020 135 W HA 0.496 5.156 4.660 0.000 0.000 0.293 135 W C 0.236 176.750 176.519 -0.009 0.000 1.236 135 W CA 0.044 57.389 57.345 -0.000 0.000 1.265 135 W CB 0.774 30.235 29.460 0.002 0.000 1.248 135 W HN 1.569 nan 8.180 nan 0.000 0.501 136 G N 2.913 111.550 108.800 -0.273 0.000 3.211 136 G HA2 -0.110 3.850 3.960 0.000 0.000 0.202 136 G HA3 -0.110 3.850 3.960 0.000 0.000 0.202 136 G C -0.108 174.661 174.900 -0.218 0.000 1.035 136 G CA -0.607 44.262 45.100 -0.385 0.000 0.846 136 G HN 0.314 nan 8.290 nan 0.000 0.464 137 Q N 0.700 120.440 119.800 -0.100 0.000 2.313 137 Q HA 0.480 4.820 4.340 0.000 0.000 0.266 137 Q C 1.212 177.173 176.000 -0.065 0.000 0.989 137 Q CA 1.103 56.862 55.803 -0.073 0.000 0.890 137 Q CB 1.063 29.786 28.738 -0.025 0.000 1.200 137 Q HN 1.483 nan 8.270 nan 0.000 0.396 138 G N 1.470 110.224 108.800 -0.076 0.000 2.179 138 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 138 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 138 G C -0.164 174.680 174.900 -0.094 0.000 0.990 138 G CA -0.012 45.052 45.100 -0.061 0.000 0.646 138 G HN 0.476 nan 8.290 nan 0.000 0.517 139 L N 1.454 122.583 121.223 -0.157 0.000 2.490 139 L HA 0.589 4.929 4.340 0.000 0.000 0.274 139 L C 0.310 177.074 176.870 -0.176 0.000 1.201 139 L CA 0.472 55.189 54.840 -0.205 0.000 0.869 139 L CB 0.404 42.263 42.059 -0.335 0.000 1.123 139 L HN 0.206 nan 8.230 nan 0.000 0.484 140 K N 5.953 126.269 120.400 -0.140 0.000 2.422 140 K HA 0.451 4.771 4.320 0.000 0.000 0.251 140 K C -1.424 175.133 176.600 -0.072 0.000 0.933 140 K CA -0.797 55.433 56.287 -0.095 0.000 0.798 140 K CB 1.885 34.353 32.500 -0.053 0.000 1.238 140 K HN 0.515 nan 8.250 nan 0.000 0.428 141 L N 4.799 126.003 121.223 -0.031 0.000 2.283 141 L HA 0.237 4.577 4.340 0.000 0.000 0.287 141 L C 1.248 178.140 176.870 0.036 0.000 1.073 141 L CA -0.307 54.562 54.840 0.048 0.000 0.822 141 L CB 0.247 42.395 42.059 0.148 0.000 1.186 141 L HN 0.552 nan 8.230 nan 0.000 0.436 142 L N 1.880 123.109 121.223 0.011 0.000 2.313 142 L HA -0.055 4.285 4.340 0.000 0.000 0.214 142 L C 1.161 177.995 176.870 -0.060 0.000 1.119 142 L CA 0.703 55.532 54.840 -0.018 0.000 0.809 142 L CB -0.128 41.922 42.059 -0.014 0.000 0.933 142 L HN 0.668 nan 8.230 nan 0.000 0.449 143 D N -1.633 118.693 120.400 -0.124 0.000 2.339 143 D HA 0.039 4.679 4.640 0.000 0.000 0.217 143 D C 0.406 176.371 176.300 -0.557 0.000 1.050 143 D CA 0.567 54.376 54.000 -0.318 0.000 0.856 143 D CB 0.319 40.882 40.800 -0.394 0.000 0.922 143 D HN 0.339 nan 8.370 nan 0.000 0.518 144 H N 0.056 119.133 119.070 0.012 0.000 2.439 144 H HA 0.155 4.711 4.556 0.000 0.000 0.228 144 H C -1.748 173.579 175.328 -0.001 0.000 1.423 144 H CA -1.096 54.958 56.048 0.010 0.000 1.386 144 H CB 1.394 31.168 29.762 0.020 0.000 1.641 144 H HN 0.009 nan 8.280 nan 0.000 0.508 145 P HA -0.081 nan 4.420 nan 0.000 0.226 145 P C 0.662 177.982 177.300 0.032 0.000 1.153 145 P CA 0.894 64.013 63.100 0.032 0.000 0.777 145 P CB 0.610 32.317 31.700 0.012 0.000 0.794 146 D N -0.515 119.912 120.400 0.045 0.000 2.339 146 D HA 0.064 4.704 4.640 0.000 0.000 0.217 146 D C 0.250 176.559 176.300 0.015 0.000 1.050 146 D CA 0.282 54.298 54.000 0.027 0.000 0.856 146 D CB 0.750 41.567 40.800 0.028 0.000 0.922 146 D HN 0.072 nan 8.370 nan 0.000 0.518 147 V N 2.965 122.896 119.914 0.029 0.000 2.318 147 V HA 0.110 4.230 4.120 0.000 0.000 0.271 147 V C 0.278 176.360 176.094 -0.020 0.000 1.030 147 V CA -0.668 61.634 62.300 0.003 0.000 0.844 147 V CB 1.381 33.209 31.823 0.009 0.000 1.015 147 V HN -0.160 nan 8.190 nan 0.000 0.460 148 K N 4.315 124.681 120.400 -0.056 0.000 2.172 148 K HA 0.614 4.934 4.320 0.000 0.000 0.276 148 K C -0.322 176.217 176.600 -0.102 0.000 1.013 148 K CA -0.325 55.906 56.287 -0.094 0.000 0.913 148 K CB 2.153 34.568 32.500 -0.143 0.000 1.055 148 K HN 0.547 nan 8.250 nan 0.000 0.461 149 V N 0.015 119.843 119.914 -0.144 0.000 2.864 149 V HA 0.796 4.916 4.120 0.000 0.000 0.314 149 V C -0.312 175.666 176.094 -0.193 0.000 1.073 149 V CA -1.080 61.104 62.300 -0.195 0.000 0.956 149 V CB 1.649 33.240 31.823 -0.387 0.000 1.023 149 V HN 0.947 nan 8.190 nan 0.000 0.435 150 M N 0.964 120.461 119.600 -0.171 0.000 2.895 150 M HA 0.600 5.080 4.480 0.000 0.000 0.271 150 M C -0.482 175.761 176.300 -0.096 0.000 1.174 150 M CA -0.619 54.602 55.300 -0.133 0.000 0.816 150 M CB 1.844 34.386 32.600 -0.097 0.000 1.647 150 M HN 0.613 nan 8.290 nan 0.000 0.506 151 N N 0.030 118.687 118.700 -0.072 0.000 2.708 151 N HA -0.159 4.581 4.740 0.000 0.000 0.251 151 N C -1.058 174.434 175.510 -0.030 0.000 1.123 151 N CA 1.479 54.511 53.050 -0.030 0.000 0.739 151 N CB -1.213 37.277 38.487 0.004 0.000 1.113 151 N HN 0.783 nan 8.380 nan 0.000 0.561 152 I N 0.163 120.682 120.570 -0.085 0.000 2.534 152 I HA 0.135 4.305 4.170 0.000 0.000 0.288 152 I C -0.451 175.571 176.117 -0.158 0.000 1.077 152 I CA -0.721 60.538 61.300 -0.068 0.000 1.051 152 I CB 1.502 39.498 38.000 -0.005 0.000 1.234 152 I HN -0.094 nan 8.210 nan 0.000 0.425 153 D N 8.929 129.264 120.400 -0.109 0.000 2.487 153 D HA 0.024 4.664 4.640 0.000 0.000 0.243 153 D C -1.841 174.277 176.300 -0.302 0.000 1.154 153 D CA -0.902 52.981 54.000 -0.195 0.000 0.876 153 D CB 1.769 42.570 40.800 0.002 0.000 1.161 153 D HN 0.304 nan 8.370 nan 0.000 0.478 154 P HA -0.107 nan 4.420 nan 0.000 0.218 154 P C 0.632 177.811 177.300 -0.202 0.000 1.148 154 P CA 0.794 63.605 63.100 -0.481 0.000 0.822 154 P CB 0.339 31.563 31.700 -0.793 0.000 0.784 155 D N -0.959 119.361 120.400 -0.134 0.000 2.117 155 D HA -0.114 4.526 4.640 0.000 0.000 0.198 155 D C 1.851 178.110 176.300 -0.068 0.000 0.982 155 D CA 0.844 54.833 54.000 -0.019 0.000 0.828 155 D CB -0.879 39.989 40.800 0.114 0.000 0.967 155 D HN 0.050 nan 8.370 nan 0.000 0.464 156 L N 0.234 121.425 121.223 -0.053 0.000 2.046 156 L HA -0.103 4.237 4.340 0.000 0.000 0.208 156 L C 2.059 178.875 176.870 -0.089 0.000 1.077 156 L CA 1.264 56.057 54.840 -0.079 0.000 0.747 156 L CB -0.803 41.235 42.059 -0.035 0.000 0.896 156 L HN -0.080 nan 8.230 nan 0.000 0.432 157 F N 0.889 120.724 119.950 -0.191 0.000 2.120 157 F HA -0.250 4.277 4.527 0.000 0.000 0.300 157 F C 2.320 178.001 175.800 -0.198 0.000 1.095 157 F CA 2.047 59.939 58.000 -0.180 0.000 1.249 157 F CB -0.269 38.623 39.000 -0.180 0.000 0.995 157 F HN 0.265 nan 8.300 nan 0.000 0.480 158 E N -0.322 119.752 120.200 -0.209 0.000 2.338 158 E HA -0.170 4.180 4.350 0.000 0.000 0.197 158 E C 1.486 177.886 176.600 -0.334 0.000 1.007 158 E CA 0.874 57.048 56.400 -0.376 0.000 0.849 158 E CB -0.074 29.286 29.700 -0.566 0.000 0.774 158 E HN 0.470 nan 8.360 nan 0.000 0.506 159 K N 0.099 120.273 120.400 -0.377 0.000 2.387 159 K HA 0.151 4.471 4.320 0.000 0.000 0.198 159 K C 1.156 177.304 176.600 -0.753 0.000 1.022 159 K CA -0.042 55.942 56.287 -0.505 0.000 1.128 159 K CB 0.531 32.683 32.500 -0.579 0.000 0.853 159 K HN 0.096 nan 8.250 nan 0.000 0.523 160 L N 0.129 121.020 121.223 -0.552 0.000 2.591 160 L HA 0.117 4.457 4.340 0.000 0.000 0.228 160 L C 0.991 177.708 176.870 -0.256 0.000 1.133 160 L CA 0.327 54.909 54.840 -0.430 0.000 0.880 160 L CB -0.159 41.711 42.059 -0.314 0.000 1.033 160 L HN 0.431 nan 8.230 nan 0.000 0.450 161 G N 0.992 109.649 108.800 -0.239 0.000 2.136 161 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 161 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 161 G C 0.198 175.022 174.900 -0.127 0.000 0.989 161 G CA -0.255 44.767 45.100 -0.131 0.000 0.682 161 G HN 0.291 nan 8.290 nan 0.000 0.522 162 I N 0.819 121.268 120.570 -0.202 0.000 2.496 162 I HA 0.302 4.472 4.170 0.000 0.000 0.285 162 I C 0.721 176.770 176.117 -0.114 0.000 1.080 162 I CA 0.389 61.580 61.300 -0.182 0.000 1.404 162 I CB 0.914 38.710 38.000 -0.340 0.000 1.403 162 I HN 0.177 nan 8.210 nan 0.000 0.539 163 Q N 5.289 125.062 119.800 -0.045 0.000 2.375 163 Q HA 0.371 4.711 4.340 0.000 0.000 0.271 163 Q C -1.044 174.978 176.000 0.036 0.000 1.074 163 Q CA -0.830 54.959 55.803 -0.023 0.000 0.808 163 Q CB 2.867 31.567 28.738 -0.063 0.000 1.327 163 Q HN 0.505 nan 8.270 nan 0.000 0.441 164 E N 2.060 122.280 120.200 0.033 0.000 2.200 164 E HA 0.281 4.631 4.350 0.000 0.000 0.283 164 E C -1.181 175.459 176.600 0.066 0.000 1.015 164 E CA -0.300 56.145 56.400 0.077 0.000 0.819 164 E CB 0.766 30.541 29.700 0.125 0.000 1.081 164 E HN 0.292 nan 8.360 nan 0.000 0.397 165 K N 3.869 124.337 120.400 0.113 0.000 2.695 165 K HA 0.216 4.536 4.320 0.000 0.000 0.255 165 K C -1.366 175.304 176.600 0.117 0.000 1.016 165 K CA -0.309 56.018 56.287 0.067 0.000 0.928 165 K CB 0.236 32.705 32.500 -0.052 0.000 1.235 165 K HN 0.728 nan 8.250 nan 0.000 0.467 166 N N 3.504 122.255 118.700 0.085 0.000 2.771 166 N HA -0.178 4.562 4.740 0.000 0.000 0.249 166 N C 0.321 175.890 175.510 0.099 0.000 1.069 166 N CA 0.602 53.698 53.050 0.077 0.000 0.688 166 N CB -0.852 37.674 38.487 0.065 0.000 0.928 166 N HN 1.047 nan 8.380 nan 0.000 0.551 167 G N -0.548 108.335 108.800 0.138 0.000 2.269 167 G HA2 -0.382 3.578 3.960 0.000 0.000 0.277 167 G HA3 -0.382 3.578 3.960 0.000 0.000 0.277 167 G C -0.074 174.934 174.900 0.180 0.000 1.008 167 G CA 1.122 46.350 45.100 0.213 0.000 0.774 167 G HN 0.499 nan 8.290 nan 0.000 0.511 168 K N -0.368 120.094 120.400 0.102 0.000 2.328 168 K HA 0.653 4.973 4.320 0.000 0.000 0.246 168 K C -0.289 176.277 176.600 -0.058 0.000 0.955 168 K CA -1.085 55.194 56.287 -0.014 0.000 0.817 168 K CB 2.081 34.564 32.500 -0.028 0.000 1.208 168 K HN 0.016 nan 8.250 nan 0.000 0.432 169 I N 2.806 123.274 120.570 -0.170 0.000 2.355 169 I HA 0.224 4.394 4.170 0.000 0.000 0.288 169 I C 0.114 176.151 176.117 -0.134 0.000 0.999 169 I CA -0.427 60.791 61.300 -0.138 0.000 1.163 169 I CB 0.778 38.658 38.000 -0.201 0.000 1.316 169 I HN 0.377 nan 8.210 nan 0.000 0.454 170 H N 5.298 124.320 119.070 -0.081 0.000 2.489 170 H HA 0.533 5.089 4.556 0.000 0.000 0.322 170 H C -0.732 174.554 175.328 -0.070 0.000 1.091 170 H CA -0.559 55.452 56.048 -0.062 0.000 1.291 170 H CB 2.654 32.386 29.762 -0.050 0.000 1.436 170 H HN 0.240 nan 8.280 nan 0.000 0.480 171 V N 5.796 125.720 119.914 0.016 0.000 2.483 171 V HA 0.200 4.320 4.120 0.000 0.000 0.297 171 V C -2.337 173.755 176.094 -0.003 0.000 1.027 171 V CA -1.992 60.299 62.300 -0.015 0.000 0.855 171 V CB 1.828 33.632 31.823 -0.032 0.000 0.995 171 V HN 0.634 nan 8.190 nan 0.000 0.424 172 P HA 0.317 nan 4.420 nan 0.000 0.276 172 P C -0.737 176.565 177.300 0.005 0.000 1.243 172 P CA 0.074 63.177 63.100 0.005 0.000 0.768 172 P CB 1.006 32.711 31.700 0.009 0.000 0.856 173 V N 1.294 121.210 119.914 0.004 0.000 3.007 173 V HA 0.408 4.528 4.120 0.000 0.000 0.311 173 V C 0.950 177.045 176.094 0.001 0.000 1.120 173 V CA -0.708 61.592 62.300 0.001 0.000 0.980 173 V CB 1.767 33.585 31.823 -0.008 0.000 1.033 173 V HN 0.309 nan 8.190 nan 0.000 0.429 174 V N -0.762 119.152 119.914 0.000 0.000 3.129 174 V HA 0.755 4.875 4.120 0.000 0.000 0.259 174 V C 0.765 176.853 176.094 -0.010 0.000 1.116 174 V CA 1.115 63.414 62.300 -0.002 0.000 1.127 174 V CB -0.529 31.296 31.823 0.002 0.000 0.742 174 V HN 2.191 nan 8.190 nan 0.000 0.474 175 A N -0.309 122.502 122.820 -0.016 0.000 2.599 175 A HA 0.676 4.996 4.320 0.000 0.000 0.294 175 A C -1.105 176.459 177.584 -0.034 0.000 1.055 175 A CA -0.949 51.073 52.037 -0.025 0.000 0.683 175 A CB 1.120 20.104 19.000 -0.027 0.000 1.278 175 A HN 0.268 nan 8.150 nan 0.000 0.412 176 K N 1.513 121.889 120.400 -0.041 0.000 2.367 176 K HA 0.583 4.903 4.320 0.000 0.000 0.263 176 K C -1.227 175.329 176.600 -0.075 0.000 1.000 176 K CA -0.173 56.083 56.287 -0.052 0.000 0.891 176 K CB 1.658 34.133 32.500 -0.041 0.000 1.117 176 K HN 0.556 nan 8.250 nan 0.000 0.443 177 I N 5.082 125.591 120.570 -0.102 0.000 2.331 177 I HA 0.209 4.379 4.170 0.000 0.000 0.292 177 I C -2.150 173.851 176.117 -0.194 0.000 0.998 177 I CA -2.471 58.740 61.300 -0.148 0.000 1.267 177 I CB 1.030 38.932 38.000 -0.163 0.000 1.386 177 I HN 0.269 nan 8.210 nan 0.000 0.476 178 P HA 0.069 nan 4.420 nan 0.000 0.271 178 P C 0.447 177.530 177.300 -0.361 0.000 1.218 178 P CA -0.182 62.741 63.100 -0.294 0.000 0.780 178 P CB 0.955 32.373 31.700 -0.470 0.000 0.901 179 A N 3.287 125.979 122.820 -0.213 0.000 1.927 179 A HA -0.267 4.053 4.320 0.000 0.000 0.220 179 A C 1.883 179.403 177.584 -0.106 0.000 1.185 179 A CA 2.042 53.953 52.037 -0.209 0.000 0.639 179 A CB -1.879 17.281 19.000 0.268 0.000 0.820 179 A HN 0.811 nan 8.150 nan 0.000 0.451 180 H N -2.460 116.610 119.070 0.000 0.000 2.545 180 H HA 0.054 4.610 4.556 0.000 0.000 0.282 180 H C 1.218 176.542 175.328 -0.006 0.000 1.020 180 H CA 1.191 57.241 56.048 0.003 0.000 1.243 180 H CB -0.405 29.351 29.762 -0.010 0.000 1.377 180 H HN 0.372 nan 8.280 nan 0.000 0.581 181 M N 0.719 120.148 119.600 -0.284 0.000 2.561 181 M HA 0.164 4.645 4.480 0.000 0.000 0.238 181 M C 0.129 176.363 176.300 -0.110 0.000 1.131 181 M CA 0.117 55.323 55.300 -0.157 0.000 1.046 181 M CB -0.071 32.393 32.600 -0.228 0.000 1.532 181 M HN 0.152 nan 8.290 nan 0.000 0.497 182 M N -0.452 119.090 119.600 -0.096 0.000 2.277 182 M HA 0.491 4.971 4.480 0.000 0.000 0.350 182 M C 0.997 177.344 176.300 0.079 0.000 1.180 182 M CA -0.117 55.151 55.300 -0.053 0.000 1.103 182 M CB 0.820 33.427 32.600 0.012 0.000 1.577 182 M HN 0.176 nan 8.290 nan 0.000 0.459 183 G N 0.500 109.338 108.800 0.064 0.000 3.324 183 G HA2 0.189 4.149 3.960 0.000 0.000 0.188 183 G HA3 0.189 4.149 3.960 0.000 0.000 0.188 183 G C -0.601 174.349 174.900 0.083 0.000 1.384 183 G CA -0.264 44.874 45.100 0.065 0.000 0.841 183 G HN 0.607 nan 8.290 nan 0.000 0.758 184 S N 0.392 116.058 115.700 -0.055 0.000 2.626 184 S HA 0.385 4.855 4.470 0.000 0.000 0.303 184 S C 1.349 176.021 174.600 0.122 0.000 1.256 184 S CA 1.706 59.855 58.200 -0.084 0.000 1.069 184 S CB -0.153 62.773 63.200 -0.458 0.000 0.807 184 S HN 2.180 nan 8.310 nan 0.000 0.500 185 G N 4.239 113.114 108.800 0.126 0.000 2.278 185 G HA2 -0.195 3.765 3.960 0.000 0.000 0.210 185 G HA3 -0.195 3.765 3.960 0.000 0.000 0.210 185 G C 0.230 175.165 174.900 0.059 0.000 1.000 185 G CA -0.192 44.999 45.100 0.152 0.000 0.635 185 G HN 0.762 nan 8.290 nan 0.000 0.495 186 I N 1.831 122.462 120.570 0.102 0.000 2.826 186 I HA 0.283 4.453 4.170 0.000 0.000 0.295 186 I C 1.784 177.875 176.117 -0.043 0.000 1.213 186 I CA 2.176 63.462 61.300 -0.024 0.000 1.436 186 I CB 0.431 38.478 38.000 0.079 0.000 1.348 186 I HN 1.160 nan 8.210 nan 0.000 0.570 187 G N 4.064 112.808 108.800 -0.093 0.000 2.175 187 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 187 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 187 G C 0.414 175.286 174.900 -0.047 0.000 0.982 187 G CA -0.093 44.974 45.100 -0.056 0.000 0.641 187 G HN 1.033 nan 8.290 nan 0.000 0.527 188 A N 0.555 123.340 122.820 -0.059 0.000 2.483 188 A HA 0.659 4.979 4.320 0.000 0.000 0.238 188 A C 1.738 179.301 177.584 -0.035 0.000 1.070 188 A CA 1.262 53.278 52.037 -0.035 0.000 0.770 188 A CB 0.270 19.253 19.000 -0.027 0.000 1.008 188 A HN 1.053 nan 8.150 nan 0.000 0.497 189 S N 0.369 116.060 115.700 -0.014 0.000 2.370 189 S HA -0.040 4.430 4.470 0.000 0.000 0.226 189 S C 1.036 175.640 174.600 0.006 0.000 1.033 189 S CA 1.671 59.868 58.200 -0.004 0.000 1.011 189 S CB -0.151 63.051 63.200 0.003 0.000 0.852 189 S HN 0.904 nan 8.310 nan 0.000 0.457 190 S N -0.018 115.682 115.700 0.000 0.000 2.614 190 S HA 0.362 4.832 4.470 0.000 0.000 0.288 190 S C 0.783 175.373 174.600 -0.016 0.000 1.137 190 S CA -0.459 57.744 58.200 0.006 0.000 0.992 190 S CB 1.548 64.760 63.200 0.021 0.000 1.026 190 S HN 0.280 nan 8.310 nan 0.000 0.486 191 S N 3.616 119.292 115.700 -0.039 0.000 2.500 191 S HA -0.031 4.439 4.470 0.000 0.000 0.239 191 S C 1.710 176.303 174.600 -0.012 0.000 0.989 191 S CA 0.727 58.902 58.200 -0.042 0.000 0.951 191 S CB -0.368 62.791 63.200 -0.068 0.000 0.759 191 S HN 0.898 nan 8.310 nan 0.000 0.523 192 A N 1.619 124.432 122.820 -0.010 0.000 2.119 192 A HA 0.179 4.499 4.320 0.000 0.000 0.216 192 A C 2.011 179.606 177.584 0.019 0.000 1.152 192 A CA 0.969 53.005 52.037 -0.001 0.000 0.708 192 A CB -0.385 18.612 19.000 -0.004 0.000 0.805 192 A HN 0.779 nan 8.150 nan 0.000 0.460 193 S N -2.537 113.177 115.700 0.024 0.000 2.846 193 S HA 0.429 4.899 4.470 0.000 0.000 0.249 193 S C 0.091 174.721 174.600 0.049 0.000 1.028 193 S CA 0.349 58.569 58.200 0.035 0.000 1.043 193 S CB -0.026 63.189 63.200 0.025 0.000 0.990 193 S HN 0.377 nan 8.310 nan 0.000 0.564 194 T N 1.820 116.413 114.554 0.065 0.000 2.749 194 T HA 0.434 4.785 4.350 0.000 0.000 0.310 194 T C -2.455 172.333 174.700 0.146 0.000 1.496 194 T CA -0.558 61.605 62.100 0.105 0.000 1.006 194 T CB 1.573 70.493 68.868 0.087 0.000 1.457 194 T HN 0.363 nan 8.240 nan 0.000 0.497 195 D N 0.789 121.319 120.400 0.218 0.000 2.384 195 D HA 0.572 5.212 4.640 0.000 0.000 0.250 195 D C -0.800 175.709 176.300 0.348 0.000 1.029 195 D CA -0.316 53.835 54.000 0.253 0.000 0.990 195 D CB 1.135 42.070 40.800 0.225 0.000 1.175 195 D HN 0.622 nan 8.370 nan 0.000 0.532 196 Y N -2.380 117.970 120.300 0.083 0.000 2.615 196 Y HA 0.584 5.134 4.550 0.000 0.000 0.341 196 Y C -1.676 174.250 175.900 0.043 0.000 1.089 196 Y CA -1.535 56.617 58.100 0.086 0.000 1.049 196 Y CB 0.761 39.269 38.460 0.080 0.000 1.296 196 Y HN 0.044 nan 8.280 nan 0.000 0.470 197 D N 2.043 122.453 120.400 0.017 0.000 2.177 197 D HA 0.385 5.025 4.640 0.000 0.000 0.247 197 D C -0.303 175.882 176.300 -0.191 0.000 1.063 197 D CA -0.082 53.867 54.000 -0.085 0.000 0.867 197 D CB 1.679 42.495 40.800 0.027 0.000 1.168 197 D HN 0.621 nan 8.370 nan 0.000 0.445 198 I N 2.188 122.638 120.570 -0.199 0.000 2.436 198 I HA 0.034 4.204 4.170 0.000 0.000 0.289 198 I C 1.132 177.215 176.117 -0.056 0.000 1.083 198 I CA -0.106 61.107 61.300 -0.146 0.000 1.372 198 I CB 0.277 38.206 38.000 -0.117 0.000 1.408 198 I HN 0.265 nan 8.210 nan 0.000 0.516 199 M N 5.587 125.170 119.600 -0.029 0.000 3.533 199 M HA 0.561 5.041 4.480 0.000 0.000 0.217 199 M C -0.053 176.279 176.300 0.053 0.000 1.269 199 M CA -0.221 55.093 55.300 0.023 0.000 1.435 199 M CB 0.085 32.700 32.600 0.026 0.000 1.105 199 M HN 0.470 nan 8.290 nan 0.000 0.555 200 A N 0.462 123.331 122.820 0.083 0.000 2.274 200 A HA 0.606 4.926 4.320 0.000 0.000 0.309 200 A C 0.878 178.577 177.584 0.192 0.000 1.226 200 A CA -0.734 51.366 52.037 0.105 0.000 0.853 200 A CB 0.648 19.700 19.000 0.087 0.000 1.146 200 A HN 0.623 nan 8.150 nan 0.000 0.518 201 S N 2.163 117.937 115.700 0.124 0.000 2.402 201 S HA -0.039 4.431 4.470 0.000 0.000 0.229 201 S C 0.765 175.446 174.600 0.136 0.000 1.021 201 S CA 0.921 59.214 58.200 0.154 0.000 0.974 201 S CB -0.172 63.075 63.200 0.078 0.000 0.800 201 S HN 0.815 nan 8.310 nan 0.000 0.484 202 N N 0.129 118.767 118.700 -0.103 0.000 2.229 202 N HA 0.268 5.008 4.740 0.000 0.000 0.298 202 N C -2.599 172.545 175.510 -0.609 0.000 1.114 202 N CA -1.601 51.206 53.050 -0.406 0.000 0.776 202 N CB 1.917 40.282 38.487 -0.203 0.000 1.501 202 N HN -0.125 nan 8.380 nan 0.000 0.474 203 P HA -0.094 nan 4.420 nan 0.000 0.219 203 P C 0.586 177.731 177.300 -0.258 0.000 1.146 203 P CA 1.399 64.165 63.100 -0.557 0.000 0.808 203 P CB 0.560 31.986 31.700 -0.458 0.000 0.779 204 E N 0.220 120.290 120.200 -0.217 0.000 2.110 204 E HA -0.166 4.184 4.350 0.000 0.000 0.193 204 E C 1.672 178.217 176.600 -0.093 0.000 0.988 204 E CA 1.153 57.478 56.400 -0.126 0.000 0.804 204 E CB -0.998 28.640 29.700 -0.103 0.000 0.745 204 E HN 0.282 nan 8.360 nan 0.000 0.458 205 D N 0.080 120.422 120.400 -0.097 0.000 2.271 205 D HA -0.163 4.477 4.640 0.000 0.000 0.207 205 D C 1.339 177.612 176.300 -0.045 0.000 0.983 205 D CA 0.915 54.883 54.000 -0.053 0.000 0.878 205 D CB -0.023 40.754 40.800 -0.038 0.000 0.920 205 D HN 0.271 nan 8.370 nan 0.000 0.479 206 L N -0.995 120.188 121.223 -0.067 0.000 2.607 206 L HA 0.255 4.595 4.340 0.000 0.000 0.228 206 L C 1.310 178.149 176.870 -0.050 0.000 1.123 206 L CA 0.153 54.959 54.840 -0.056 0.000 0.890 206 L CB 0.118 42.145 42.059 -0.054 0.000 1.103 206 L HN 0.017 nan 8.230 nan 0.000 0.468 207 G N 1.434 110.203 108.800 -0.052 0.000 2.182 207 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 207 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 207 G C 0.026 174.899 174.900 -0.045 0.000 1.042 207 G CA 0.271 45.345 45.100 -0.043 0.000 0.775 207 G HN 0.285 nan 8.290 nan 0.000 0.501 208 V N -4.435 115.444 119.914 -0.059 0.000 2.962 208 V HA 0.934 5.054 4.120 0.000 0.000 0.313 208 V C 1.043 177.095 176.094 -0.069 0.000 1.099 208 V CA -0.153 62.116 62.300 -0.052 0.000 0.971 208 V CB 1.236 33.035 31.823 -0.040 0.000 1.028 208 V HN 1.307 nan 8.190 nan 0.000 0.430 209 A N 1.086 123.873 122.820 -0.055 0.000 1.968 209 A HA 0.189 4.509 4.320 0.000 0.000 0.217 209 A C 0.754 178.295 177.584 -0.072 0.000 1.169 209 A CA 1.977 53.977 52.037 -0.062 0.000 0.638 209 A CB -0.497 18.478 19.000 -0.043 0.000 0.812 209 A HN 1.072 nan 8.150 nan 0.000 0.446 210 D N -3.061 117.310 120.400 -0.048 0.000 2.599 210 D HA 0.554 5.194 4.640 0.000 0.000 0.252 210 D C -1.755 174.561 176.300 0.026 0.000 1.232 210 D CA -0.386 53.604 54.000 -0.017 0.000 0.819 210 D CB 1.470 42.273 40.800 0.006 0.000 1.401 210 D HN 0.023 nan 8.370 nan 0.000 0.429 211 L N 1.252 122.550 121.223 0.125 0.000 2.438 211 L HA 0.562 4.902 4.340 0.000 0.000 0.270 211 L C -1.188 175.772 176.870 0.149 0.000 0.972 211 L CA -0.318 54.610 54.840 0.147 0.000 0.831 211 L CB 1.612 43.814 42.059 0.238 0.000 1.273 211 L HN 0.336 nan 8.230 nan 0.000 0.405 212 K N 4.660 125.110 120.400 0.083 0.000 2.203 212 K HA 0.595 4.915 4.320 0.000 0.000 0.251 212 K C -1.023 175.604 176.600 0.044 0.000 0.944 212 K CA -0.825 55.507 56.287 0.074 0.000 0.829 212 K CB 1.756 34.289 32.500 0.055 0.000 1.125 212 K HN 0.514 nan 8.250 nan 0.000 0.430 213 L N 1.817 123.070 121.223 0.049 0.000 2.559 213 L HA -0.017 4.323 4.340 0.000 0.000 0.274 213 L C 1.301 178.183 176.870 0.020 0.000 1.205 213 L CA 0.987 55.840 54.840 0.022 0.000 0.907 213 L CB -0.177 41.903 42.059 0.034 0.000 1.153 213 L HN 1.122 nan 8.230 nan 0.000 0.490 214 G N 1.608 110.415 108.800 0.013 0.000 2.194 214 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 214 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 214 G C 0.066 174.981 174.900 0.024 0.000 0.987 214 G CA -0.299 44.816 45.100 0.025 0.000 0.635 214 G HN 0.603 nan 8.290 nan 0.000 0.520 215 D N 0.417 120.826 120.400 0.015 0.000 2.414 215 D HA 0.464 5.104 4.640 0.000 0.000 0.242 215 D C 0.850 177.160 176.300 0.018 0.000 1.129 215 D CA 0.124 54.133 54.000 0.016 0.000 0.885 215 D CB 0.825 41.633 40.800 0.013 0.000 1.198 215 D HN 0.311 nan 8.370 nan 0.000 0.437 216 I N 2.029 122.614 120.570 0.026 0.000 2.342 216 I HA 0.200 4.370 4.170 0.000 0.000 0.291 216 I C 0.240 176.361 176.117 0.006 0.000 1.010 216 I CA -0.477 60.837 61.300 0.022 0.000 1.308 216 I CB 1.012 39.032 38.000 0.034 0.000 1.400 216 I HN 0.072 nan 8.210 nan 0.000 0.488 217 V N 3.070 122.980 119.914 -0.006 0.000 3.040 217 V HA 0.971 5.091 4.120 0.000 0.000 0.312 217 V C -0.312 175.769 176.094 -0.022 0.000 1.115 217 V CA -0.856 61.431 62.300 -0.021 0.000 0.998 217 V CB 1.712 33.511 31.823 -0.039 0.000 1.042 217 V HN 0.748 nan 8.190 nan 0.000 0.433 218 A N 3.002 125.803 122.820 -0.032 0.000 2.312 218 A HA 0.903 5.223 4.320 0.000 0.000 0.326 218 A C -0.539 177.012 177.584 -0.056 0.000 1.172 218 A CA -0.751 51.266 52.037 -0.033 0.000 0.821 218 A CB 0.734 19.714 19.000 -0.032 0.000 1.166 218 A HN 0.919 nan 8.150 nan 0.000 0.493 219 I N 2.045 122.586 120.570 -0.048 0.000 2.355 219 I HA 0.200 4.370 4.170 0.000 0.000 0.288 219 I C 0.030 176.109 176.117 -0.064 0.000 0.999 219 I CA -0.147 61.099 61.300 -0.090 0.000 1.163 219 I CB 1.632 39.591 38.000 -0.069 0.000 1.316 219 I HN 0.706 nan 8.210 nan 0.000 0.454 220 Q N 5.135 124.878 119.800 -0.095 0.000 2.293 220 Q HA 0.134 4.474 4.340 0.000 0.000 0.251 220 Q C -0.314 175.670 176.000 -0.026 0.000 0.930 220 Q CA -0.269 55.503 55.803 -0.051 0.000 0.893 220 Q CB 0.755 29.466 28.738 -0.044 0.000 1.215 220 Q HN 0.534 nan 8.270 nan 0.000 0.425 221 D N 0.978 121.371 120.400 -0.011 0.000 2.911 221 D HA -0.200 4.440 4.640 0.000 0.000 0.227 221 D C -0.772 175.581 176.300 0.089 0.000 1.164 221 D CA 1.220 55.187 54.000 -0.055 0.000 0.782 221 D CB -1.263 39.505 40.800 -0.054 0.000 1.094 221 D HN 0.597 nan 8.370 nan 0.000 0.425 222 H N 0.020 119.073 119.070 -0.029 0.000 2.529 222 H HA 0.385 4.941 4.556 0.000 0.000 0.348 222 H C -0.535 174.792 175.328 -0.002 0.000 1.079 222 H CA -0.871 55.193 56.048 0.026 0.000 1.198 222 H CB 1.771 31.620 29.762 0.144 0.000 1.521 222 H HN -0.046 nan 8.280 nan 0.000 0.514 223 D N 1.910 122.327 120.400 0.028 0.000 2.193 223 D HA 0.123 4.763 4.640 0.000 0.000 0.244 223 D C -0.178 176.094 176.300 -0.047 0.000 1.064 223 D CA -0.461 53.530 54.000 -0.015 0.000 0.845 223 D CB 0.902 41.679 40.800 -0.038 0.000 1.148 223 D HN 0.444 nan 8.370 nan 0.000 0.464 224 N N 2.653 121.320 118.700 -0.054 0.000 2.497 224 N HA 0.055 4.795 4.740 0.000 0.000 0.284 224 N C 0.220 175.631 175.510 -0.163 0.000 1.459 224 N CA -0.081 52.912 53.050 -0.094 0.000 0.899 224 N CB 1.136 39.597 38.487 -0.044 0.000 1.316 224 N HN 0.251 nan 8.380 nan 0.000 0.500 225 S N -0.211 115.353 115.700 -0.227 0.000 2.402 225 S HA -0.002 4.468 4.470 0.000 0.000 0.229 225 S C 0.632 174.692 174.600 -0.901 0.000 1.021 225 S CA 1.330 59.220 58.200 -0.516 0.000 0.974 225 S CB 0.220 63.120 63.200 -0.500 0.000 0.800 225 S HN 0.434 nan 8.310 nan 0.000 0.484 226 Y N -0.225 120.047 120.300 -0.046 0.000 3.147 226 Y HA 0.464 5.014 4.550 0.000 0.000 0.153 226 Y C 1.560 177.425 175.900 -0.059 0.000 0.875 226 Y CA -0.490 57.583 58.100 -0.045 0.000 1.849 226 Y CB -0.800 37.636 38.460 -0.039 0.000 1.322 226 Y HN 0.151 nan 8.280 nan 0.000 0.348 227 G N 0.806 109.670 108.800 0.107 0.000 2.599 227 G HA2 0.423 4.383 3.960 0.000 0.000 0.264 227 G HA3 0.423 4.383 3.960 0.000 0.000 0.264 227 G C -0.988 173.853 174.900 -0.099 0.000 1.200 227 G CA -0.304 44.791 45.100 -0.007 0.000 0.896 227 G HN 0.031 nan 8.290 nan 0.000 0.536 228 V N 0.661 120.469 119.914 -0.177 0.000 2.461 228 V HA 0.543 4.663 4.120 0.000 0.000 0.275 228 V C 1.169 177.015 176.094 -0.413 0.000 1.047 228 V CA 0.963 63.044 62.300 -0.366 0.000 0.955 228 V CB 0.520 32.055 31.823 -0.479 0.000 0.988 228 V HN 1.745 nan 8.190 nan 0.000 0.471 229 G N 3.796 112.311 108.800 -0.475 0.000 2.248 229 G HA2 -0.224 3.736 3.960 0.000 0.000 0.263 229 G HA3 -0.224 3.736 3.960 0.000 0.000 0.263 229 G C -0.034 174.564 174.900 -0.503 0.000 1.082 229 G CA 0.159 44.939 45.100 -0.533 0.000 0.863 229 G HN 0.834 nan 8.290 nan 0.000 0.495 230 K N 0.448 120.663 120.400 -0.309 0.000 2.363 230 K HA 0.387 4.707 4.320 0.000 0.000 0.289 230 K C 0.299 176.794 176.600 -0.174 0.000 1.063 230 K CA -0.937 55.248 56.287 -0.169 0.000 0.967 230 K CB -0.224 32.229 32.500 -0.080 0.000 0.987 230 K HN 0.394 nan 8.250 nan 0.000 0.473 231 Y N 4.791 124.989 120.300 -0.171 0.000 2.544 231 Y HA 0.194 4.744 4.550 0.000 0.000 0.330 231 Y C -0.276 175.645 175.900 0.035 0.000 1.136 231 Y CA 0.304 58.411 58.100 0.013 0.000 1.417 231 Y CB 0.488 38.996 38.460 0.079 0.000 1.229 231 Y HN 0.616 nan 8.280 nan 0.000 0.532 232 R N 6.252 126.319 120.500 -0.722 0.000 2.549 232 R HA 0.191 4.531 4.340 0.000 0.000 0.291 232 R C -1.352 174.586 176.300 -0.602 0.000 1.164 232 R CA -0.994 54.793 56.100 -0.523 0.000 0.973 232 R CB 0.968 31.145 30.300 -0.204 0.000 1.210 232 R HN 0.748 nan 8.270 nan 0.000 0.422 233 K N 1.920 121.992 120.400 -0.548 0.000 2.491 233 K HA 0.080 4.400 4.320 0.000 0.000 0.279 233 K C 0.942 177.450 176.600 -0.154 0.000 1.026 233 K CA 2.071 58.194 56.287 -0.275 0.000 1.070 233 K CB 0.238 32.701 32.500 -0.062 0.000 0.887 233 K HN 0.794 nan 8.250 nan 0.000 0.481 234 G N 2.036 110.770 108.800 -0.110 0.000 2.217 234 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 234 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 234 G C 0.273 175.132 174.900 -0.068 0.000 0.990 234 G CA 0.022 45.081 45.100 -0.068 0.000 0.627 234 G HN 0.966 nan 8.290 nan 0.000 0.522 235 A N -0.571 122.194 122.820 -0.091 0.000 2.406 235 A HA 0.731 5.051 4.320 0.000 0.000 0.243 235 A C 0.368 177.932 177.584 -0.033 0.000 1.082 235 A CA 0.739 52.742 52.037 -0.058 0.000 0.786 235 A CB 1.338 20.302 19.000 -0.059 0.000 1.029 235 A HN 1.812 nan 8.150 nan 0.000 0.495 236 V N 1.099 121.002 119.914 -0.017 0.000 2.888 236 V HA 0.692 4.812 4.120 0.000 0.000 0.309 236 V C -0.415 175.685 176.094 0.010 0.000 1.114 236 V CA -0.236 62.061 62.300 -0.006 0.000 0.940 236 V CB 2.432 34.239 31.823 -0.026 0.000 1.021 236 V HN 1.052 nan 8.190 nan 0.000 0.426 237 S N 6.453 122.173 115.700 0.032 0.000 2.536 237 S HA 0.771 5.241 4.470 0.000 0.000 0.298 237 S C -1.085 173.533 174.600 0.029 0.000 1.083 237 S CA -0.576 57.652 58.200 0.046 0.000 0.995 237 S CB 1.651 64.916 63.200 0.108 0.000 1.058 237 S HN 0.627 nan 8.310 nan 0.000 0.488 238 I N 1.912 122.500 120.570 0.030 0.000 2.530 238 I HA 0.745 4.915 4.170 0.000 0.000 0.297 238 I C 0.632 176.773 176.117 0.039 0.000 1.011 238 I CA -0.272 61.043 61.300 0.025 0.000 1.107 238 I CB 1.178 39.194 38.000 0.026 0.000 1.285 238 I HN 0.812 nan 8.210 nan 0.000 0.436 239 G N 4.196 113.013 108.800 0.028 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 -1.850 173.062 174.900 0.020 0.000 1.416 239 G CA -0.418 44.702 45.100 0.033 0.000 0.829 239 G HN 0.280 nan 8.290 nan 0.000 0.480 240 V N 0.195 120.123 119.914 0.022 0.000 2.555 240 V HA 0.466 4.586 4.120 0.000 0.000 0.302 240 V C 0.151 176.237 176.094 -0.012 0.000 1.038 240 V CA -0.756 61.555 62.300 0.018 0.000 0.887 240 V CB 1.689 33.538 31.823 0.043 0.000 0.991 240 V HN 0.593 nan 8.190 nan 0.000 0.434 241 V N 5.468 125.365 119.914 -0.029 0.000 2.555 241 V HA 0.169 4.289 4.120 0.000 0.000 0.286 241 V C 0.912 176.966 176.094 -0.066 0.000 1.044 241 V CA 0.629 62.884 62.300 -0.076 0.000 1.026 241 V CB 1.271 33.053 31.823 -0.068 0.000 0.981 241 V HN 0.866 nan 8.190 nan 0.000 0.480 242 V N 1.310 121.152 119.914 -0.120 0.000 3.497 242 V HA 0.416 4.536 4.120 0.000 0.000 0.272 242 V C 0.227 176.309 176.094 -0.021 0.000 1.474 242 V CA 0.689 62.960 62.300 -0.049 0.000 1.025 242 V CB -0.274 31.553 31.823 0.007 0.000 0.820 242 V HN 1.021 nan 8.190 nan 0.000 0.437 243 H N -0.351 118.666 119.070 -0.089 0.000 2.990 243 H HA 0.833 5.389 4.556 0.000 0.000 0.343 243 H C -0.144 175.099 175.328 -0.141 0.000 1.270 243 H CA -0.235 55.743 56.048 -0.116 0.000 1.118 243 H CB 1.004 30.664 29.762 -0.170 0.000 1.861 243 H HN 0.244 nan 8.280 nan 0.000 0.544 244 S N 0.834 116.614 115.700 0.133 0.000 2.655 244 S HA 0.653 5.123 4.470 0.000 0.000 0.265 244 S C 0.677 175.246 174.600 -0.052 0.000 1.240 244 S CA -0.435 57.770 58.200 0.007 0.000 0.986 244 S CB 0.433 63.655 63.200 0.037 0.000 0.985 244 S HN 1.103 nan 8.310 nan 0.000 0.562 245 A N -0.083 122.592 122.820 -0.243 0.000 2.455 245 A HA 0.480 4.800 4.320 0.000 0.000 0.244 245 A C 0.274 177.771 177.584 -0.144 0.000 1.099 245 A CA -0.285 51.570 52.037 -0.303 0.000 0.786 245 A CB -0.890 17.846 19.000 -0.440 0.000 1.051 245 A HN 1.019 nan 8.150 nan 0.000 0.508 246 C N -1.316 117.913 119.300 -0.119 0.000 2.994 246 C HA 0.524 4.984 4.460 0.000 0.000 0.305 246 C C 1.526 176.507 174.990 -0.014 0.000 1.251 246 C CA 0.029 58.961 59.018 -0.142 0.000 1.478 246 C CB 1.319 28.863 27.740 -0.326 0.000 1.922 246 C HN 1.030 nan 8.230 nan 0.000 0.472 247 V N -0.520 119.401 119.914 0.011 0.000 3.307 247 V HA 0.153 4.273 4.120 0.000 0.000 0.253 247 V C 0.816 176.948 176.094 0.065 0.000 1.149 247 V CA 0.809 63.138 62.300 0.049 0.000 1.112 247 V CB -0.413 31.442 31.823 0.054 0.000 0.777 247 V HN 0.710 nan 8.190 nan 0.000 0.464 248 S N 1.427 117.169 115.700 0.070 0.000 2.617 248 S HA 0.728 5.198 4.470 0.000 0.000 0.269 248 S C 0.531 175.242 174.600 0.186 0.000 1.292 248 S CA 0.086 58.353 58.200 0.112 0.000 1.010 248 S CB 1.214 64.466 63.200 0.087 0.000 0.944 248 S HN 0.940 nan 8.310 nan 0.000 0.536 249 A N 1.045 123.964 122.820 0.164 0.000 2.546 249 A HA 0.470 4.790 4.320 0.000 0.000 0.243 249 A C 1.507 179.204 177.584 0.188 0.000 1.063 249 A CA 0.317 52.441 52.037 0.145 0.000 0.757 249 A CB -1.203 17.858 19.000 0.102 0.000 0.991 249 A HN 1.822 nan 8.150 nan 0.000 0.503 250 G N 1.589 110.454 108.800 0.109 0.000 2.179 250 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 250 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 250 G C 0.250 175.102 174.900 -0.081 0.000 0.977 250 G CA 0.631 45.740 45.100 0.015 0.000 0.641 250 G HN 1.060 nan 8.290 nan 0.000 0.533 251 H N -0.049 119.065 119.070 0.072 0.000 2.615 251 H HA 0.688 5.244 4.556 0.000 0.000 0.346 251 H C 0.654 175.977 175.328 -0.008 0.000 1.200 251 H CA 0.258 56.337 56.048 0.052 0.000 1.264 251 H CB 1.892 31.684 29.762 0.051 0.000 1.699 251 H HN 0.893 nan 8.280 nan 0.000 0.567 252 G N 0.312 109.162 108.800 0.082 0.000 2.325 252 G HA2 0.105 4.065 3.960 0.000 0.000 0.295 252 G HA3 0.105 4.065 3.960 0.000 0.000 0.295 252 G C -3.165 171.678 174.900 -0.095 0.000 1.274 252 G CA -1.064 44.022 45.100 -0.023 0.000 0.857 252 G HN 0.244 nan 8.290 nan 0.000 0.499 253 P HA 0.303 nan 4.420 nan 0.000 0.262 253 P C 0.652 177.640 177.300 -0.521 0.000 1.182 253 P CA 0.732 63.601 63.100 -0.385 0.000 0.761 253 P CB 0.624 32.133 31.700 -0.318 0.000 0.795 254 G N 2.446 110.551 108.800 -1.159 0.000 2.483 254 G HA2 0.423 4.383 3.960 0.000 0.000 0.248 254 G HA3 0.423 4.383 3.960 0.000 0.000 0.248 254 G C -0.851 173.827 174.900 -0.369 0.000 1.248 254 G CA -0.214 44.419 45.100 -0.777 0.000 0.838 254 G HN 0.368 nan 8.290 nan 0.000 0.566 255 V N 2.166 121.971 119.914 -0.182 0.000 2.531 255 V HA 0.328 4.448 4.120 0.000 0.000 0.301 255 V C -0.169 175.954 176.094 0.049 0.000 1.034 255 V CA -0.705 61.537 62.300 -0.095 0.000 0.865 255 V CB 1.858 33.584 31.823 -0.162 0.000 0.995 255 V HN 0.541 nan 8.190 nan 0.000 0.424 256 V N 5.631 125.579 119.914 0.057 0.000 2.394 256 V HA 0.364 4.484 4.120 0.000 0.000 0.282 256 V C 0.142 176.291 176.094 0.092 0.000 1.031 256 V CA -0.543 61.816 62.300 0.099 0.000 0.881 256 V CB 1.851 33.723 31.823 0.082 0.000 0.982 256 V HN 0.636 nan 8.190 nan 0.000 0.451 257 V N 6.781 126.765 119.914 0.116 0.000 2.614 257 V HA 0.200 4.320 4.120 0.000 0.000 0.291 257 V C 1.051 177.174 176.094 0.049 0.000 1.049 257 V CA 0.348 62.705 62.300 0.094 0.000 1.038 257 V CB 1.183 33.070 31.823 0.107 0.000 0.980 257 V HN 0.895 nan 8.190 nan 0.000 0.481 258 I N 1.295 121.892 120.570 0.044 0.000 4.323 258 I HA 0.487 4.657 4.170 0.000 0.000 0.328 258 I C 0.380 176.506 176.117 0.016 0.000 1.310 258 I CA 0.381 61.700 61.300 0.031 0.000 1.186 258 I CB 0.544 38.586 38.000 0.071 0.000 1.130 258 I HN 0.565 nan 8.210 nan 0.000 0.411 259 M N 1.125 120.740 119.600 0.026 0.000 2.413 259 M HA 0.510 4.990 4.480 0.000 0.000 0.287 259 M C -1.592 174.708 176.300 0.001 0.000 1.186 259 M CA -0.159 55.150 55.300 0.015 0.000 0.927 259 M CB 2.566 35.205 32.600 0.065 0.000 1.715 259 M HN 0.032 nan 8.290 nan 0.000 0.478 260 T N 2.491 117.030 114.554 -0.025 0.000 2.982 260 T HA 0.909 5.259 4.350 0.000 0.000 0.321 260 T C -0.762 173.914 174.700 -0.040 0.000 1.229 260 T CA 0.435 62.519 62.100 -0.028 0.000 1.044 260 T CB 1.807 70.651 68.868 -0.039 0.000 1.184 260 T HN 1.117 nan 8.240 nan 0.000 0.477 261 G N 2.725 111.506 108.800 -0.031 0.000 2.392 261 G HA2 0.379 4.339 3.960 0.000 0.000 0.260 261 G HA3 0.379 4.339 3.960 0.000 0.000 0.260 261 G C -1.785 173.098 174.900 -0.029 0.000 1.226 261 G CA -0.504 44.578 45.100 -0.032 0.000 0.913 261 G HN 0.808 nan 8.290 nan 0.000 0.483 262 D N -0.330 120.054 120.400 -0.028 0.000 2.193 262 D HA 0.419 5.059 4.640 0.000 0.000 0.249 262 D C 1.717 177.995 176.300 -0.038 0.000 1.034 262 D CA 0.137 54.119 54.000 -0.030 0.000 0.902 262 D CB 1.500 42.287 40.800 -0.022 0.000 1.182 262 D HN 0.554 nan 8.370 nan 0.000 0.436 263 E N 0.908 121.083 120.200 -0.041 0.000 2.209 263 E HA -0.246 4.104 4.350 0.000 0.000 0.196 263 E C 1.351 177.921 176.600 -0.051 0.000 0.993 263 E CA 1.246 57.618 56.400 -0.048 0.000 0.819 263 E CB -0.228 29.447 29.700 -0.041 0.000 0.745 263 E HN 0.346 nan 8.360 nan 0.000 0.477 264 S N 0.130 115.807 115.700 -0.038 0.000 2.515 264 S HA -0.007 4.463 4.470 0.000 0.000 0.231 264 S C 1.610 176.188 174.600 -0.036 0.000 0.987 264 S CA 0.404 58.585 58.200 -0.032 0.000 0.936 264 S CB 0.125 63.316 63.200 -0.016 0.000 0.766 264 S HN 0.155 nan 8.310 nan 0.000 0.528 265 K N 0.154 120.527 120.400 -0.045 0.000 2.424 265 K HA 0.426 4.746 4.320 0.000 0.000 0.198 265 K C 0.125 176.661 176.600 -0.106 0.000 1.190 265 K CA 0.217 56.471 56.287 -0.055 0.000 0.935 265 K CB 0.491 32.975 32.500 -0.027 0.000 1.087 265 K HN 0.412 nan 8.250 nan 0.000 0.524 266 I N 2.378 122.888 120.570 -0.101 0.000 2.362 266 I HA 0.209 4.379 4.170 0.000 0.000 0.289 266 I C -0.942 175.092 176.117 -0.140 0.000 0.994 266 I CA -0.897 60.332 61.300 -0.119 0.000 1.158 266 I CB 1.341 39.296 38.000 -0.075 0.000 1.315 266 I HN -0.230 nan 8.210 nan 0.000 0.451 267 L N 9.278 130.374 121.223 -0.213 0.000 2.324 267 L HA 0.480 4.820 4.340 0.000 0.000 0.274 267 L C -2.391 174.385 176.870 -0.156 0.000 1.012 267 L CA -1.416 53.285 54.840 -0.232 0.000 0.859 267 L CB 0.967 42.752 42.059 -0.456 0.000 1.224 267 L HN 0.288 nan 8.230 nan 0.000 0.429 268 P HA 0.269 nan 4.420 nan 0.000 0.279 268 P C -0.950 176.334 177.300 -0.025 0.000 1.239 268 P CA -0.382 62.691 63.100 -0.045 0.000 0.789 268 P CB 0.803 32.481 31.700 -0.037 0.000 0.933 269 E N 0.930 121.130 120.200 -0.001 0.000 2.216 269 E HA 0.175 4.525 4.350 0.000 0.000 0.260 269 E C -0.688 175.917 176.600 0.009 0.000 0.880 269 E CA -0.696 55.714 56.400 0.017 0.000 0.765 269 E CB 1.432 31.165 29.700 0.054 0.000 1.174 269 E HN 0.413 nan 8.360 nan 0.000 0.417 270 E N 2.792 122.994 120.200 0.003 0.000 2.376 270 E HA 0.216 4.566 4.350 0.000 0.000 0.266 270 E C -0.650 175.951 176.600 0.003 0.000 1.009 270 E CA -0.391 56.009 56.400 -0.001 0.000 0.902 270 E CB 0.640 30.337 29.700 -0.005 0.000 0.972 270 E HN 0.286 nan 8.360 nan 0.000 0.439 271 V N 0.756 120.672 119.914 0.003 0.000 3.181 271 V HA 0.329 4.449 4.120 0.000 0.000 0.308 271 V C 0.550 176.644 176.094 0.001 0.000 1.214 271 V CA -0.727 61.575 62.300 0.004 0.000 1.053 271 V CB 1.815 33.644 31.823 0.009 0.000 1.069 271 V HN 0.822 nan 8.190 nan 0.000 0.441 272 E N 0.199 120.399 120.200 0.000 0.000 2.152 272 E HA 0.021 4.371 4.350 0.000 0.000 0.192 272 E C 0.792 177.391 176.600 -0.002 0.000 0.983 272 E CA 1.040 57.438 56.400 -0.002 0.000 0.818 272 E CB 0.266 29.964 29.700 -0.004 0.000 0.758 272 E HN 0.568 nan 8.360 nan 0.000 0.467 273 R N -0.351 120.150 120.500 0.002 0.000 2.522 273 R HA 0.511 4.851 4.340 0.000 0.000 0.283 273 R C -2.012 174.297 176.300 0.014 0.000 1.074 273 R CA -0.235 55.865 56.100 0.000 0.000 0.925 273 R CB 1.799 32.093 30.300 -0.010 0.000 1.205 273 R HN -0.007 nan 8.270 nan 0.000 0.436 274 A N 4.534 127.364 122.820 0.017 0.000 2.684 274 A HA 0.356 4.676 4.320 0.000 0.000 0.289 274 A C -1.676 175.929 177.584 0.036 0.000 1.139 274 A CA -0.714 51.352 52.037 0.048 0.000 0.793 274 A CB 0.908 19.936 19.000 0.047 0.000 1.334 274 A HN 0.654 nan 8.150 nan 0.000 0.408 275 N N 2.797 121.499 118.700 0.003 0.000 2.454 275 N HA 0.233 4.973 4.740 0.000 0.000 0.291 275 N C 0.797 176.252 175.510 -0.092 0.000 1.079 275 N CA -0.415 52.617 53.050 -0.030 0.000 0.893 275 N CB 1.629 40.080 38.487 -0.060 0.000 1.512 275 N HN 0.676 nan 8.380 nan 0.000 0.497 276 I N 1.310 121.894 120.570 0.024 0.000 2.700 276 I HA -0.155 4.015 4.170 0.000 0.000 0.261 276 I C 1.755 177.827 176.117 -0.075 0.000 1.219 276 I CA 1.205 62.556 61.300 0.085 0.000 1.463 276 I CB -0.197 37.897 38.000 0.156 0.000 1.092 276 I HN 0.391 nan 8.210 nan 0.000 0.452 277 S N 0.949 116.583 115.700 -0.109 0.000 2.419 277 S HA -0.189 4.281 4.470 0.000 0.000 0.233 277 S C 1.467 175.927 174.600 -0.233 0.000 1.016 277 S CA 1.244 59.378 58.200 -0.111 0.000 0.974 277 S CB -0.633 62.509 63.200 -0.096 0.000 0.786 277 S HN 0.506 nan 8.310 nan 0.000 0.492 278 D N 0.986 121.110 120.400 -0.460 0.000 2.309 278 D HA -0.057 4.583 4.640 0.000 0.000 0.212 278 D C 0.233 176.168 176.300 -0.609 0.000 0.968 278 D CA 0.947 54.600 54.000 -0.578 0.000 0.882 278 D CB -0.279 40.081 40.800 -0.734 0.000 0.918 278 D HN 0.710 nan 8.370 nan 0.000 0.503 279 Y N 0.192 120.446 120.300 -0.077 0.000 2.720 279 Y HA 0.321 4.871 4.550 0.000 0.000 0.277 279 Y C 1.042 176.798 175.900 -0.240 0.000 1.144 279 Y CA -0.779 57.246 58.100 -0.125 0.000 1.221 279 Y CB -0.882 37.504 38.460 -0.123 0.000 1.163 279 Y HN -0.237 nan 8.280 nan 0.000 0.537 280 L N 0.000 121.127 121.223 -0.159 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.699 54.840 -0.236 0.000 0.813 280 L CB 0.000 42.138 42.059 0.132 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502