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 1xhl_1_B DATA FIRST_RESID 3 DATA SEQUENCE RFSGKSVIIT GSSNGIGRSA AVIFAKEGAQ VTITGRNEDR LEETKQQILK DATA SEQUENCE AGVPAEKINA VVADVTEASG QDDIINTTLA KFGKIDILVN NAGANLADGT DATA SEQUENCE ANTDQPVELY QKTFKLNFQA VIEMTQKTKE HLIKTKGEIV NVSSIVAGPQ DATA SEQUENCE AHSGYPYYAC AKAALDQYTR CTAIDLIQHG VRVNSVSPGA VATGFMGAMG DATA SEQUENCE LPETASDKLY SFIGSRKECI PVGHCGKPEE IANIIVFLAD RNLSSYIIGQ DATA SEQUENCE SIVADGGSTL VMGMQTHDLM SVLS 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.204 176.300 -0.160 0.000 0.893 3 R CA 0.000 56.107 56.100 0.012 0.000 0.921 3 R CB 0.000 30.302 30.300 0.003 0.000 0.687 4 F N -0.259 119.723 119.950 0.053 0.000 2.841 4 F HA 0.307 4.834 4.527 -0.000 0.000 0.358 4 F C 0.561 176.371 175.800 0.015 0.000 1.261 4 F CA -0.379 57.657 58.000 0.060 0.000 1.233 4 F CB 1.449 40.538 39.000 0.148 0.000 1.008 4 F HN 0.341 nan 8.300 nan 0.000 0.507 5 S N 0.598 116.361 115.700 0.106 0.000 2.629 5 S HA 0.323 4.793 4.470 -0.000 0.000 0.302 5 S C 1.331 175.946 174.600 0.024 0.000 1.244 5 S CA 1.398 59.629 58.200 0.052 0.000 1.098 5 S CB 0.014 63.226 63.200 0.021 0.000 0.858 5 S HN 0.980 nan 8.310 nan 0.000 0.502 6 G N 4.585 113.384 108.800 -0.002 0.000 2.253 6 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.251 6 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.251 6 G C 0.076 174.948 174.900 -0.047 0.000 0.998 6 G CA 0.167 45.248 45.100 -0.031 0.000 0.621 6 G HN 0.664 nan 8.290 nan 0.000 0.524 7 K N 1.184 121.583 120.400 -0.001 0.000 2.448 7 K HA 0.387 4.707 4.320 -0.000 0.000 0.278 7 K C 0.283 176.815 176.600 -0.114 0.000 1.009 7 K CA 0.287 56.577 56.287 0.004 0.000 0.995 7 K CB 1.307 33.897 32.500 0.150 0.000 0.917 7 K HN 0.252 nan 8.250 nan 0.000 0.481 8 S N 2.272 117.907 115.700 -0.108 0.000 2.422 8 S HA 0.348 4.818 4.470 -0.000 0.000 0.298 8 S C -0.679 173.839 174.600 -0.137 0.000 1.118 8 S CA -0.758 57.349 58.200 -0.154 0.000 1.083 8 S CB 0.283 63.489 63.200 0.010 0.000 0.971 8 S HN 0.235 nan 8.310 nan 0.000 0.478 9 V N 7.210 126.992 119.914 -0.219 0.000 2.487 9 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 9 V C -0.245 175.733 176.094 -0.193 0.000 1.028 9 V CA -0.689 61.420 62.300 -0.319 0.000 0.860 9 V CB 1.601 32.995 31.823 -0.715 0.000 0.991 9 V HN 0.818 nan 8.190 nan 0.000 0.427 10 I N 5.822 126.300 120.570 -0.154 0.000 2.312 10 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 10 I C -0.961 175.102 176.117 -0.089 0.000 1.008 10 I CA -0.352 60.902 61.300 -0.076 0.000 1.226 10 I CB 1.511 39.486 38.000 -0.042 0.000 1.371 10 I HN 0.464 nan 8.210 nan 0.000 0.468 11 I N 5.853 126.393 120.570 -0.049 0.000 2.405 11 I HA 0.159 4.329 4.170 -0.000 0.000 0.280 11 I C 0.713 176.839 176.117 0.015 0.000 1.027 11 I CA -0.326 60.969 61.300 -0.008 0.000 1.161 11 I CB 1.385 39.406 38.000 0.035 0.000 1.300 11 I HN 0.520 nan 8.210 nan 0.000 0.463 12 T N 1.753 116.316 114.554 0.016 0.000 2.898 12 T HA 0.464 4.814 4.350 -0.000 0.000 0.301 12 T C 1.111 175.831 174.700 0.033 0.000 1.049 12 T CA 0.012 62.123 62.100 0.019 0.000 1.095 12 T CB 1.091 69.969 68.868 0.017 0.000 0.976 12 T HN 1.210 nan 8.240 nan 0.000 0.539 13 G N 1.609 110.427 108.800 0.031 0.000 2.295 13 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.287 13 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.287 13 G C 0.439 175.365 174.900 0.043 0.000 1.055 13 G CA 0.266 45.389 45.100 0.039 0.000 0.922 13 G HN 1.640 nan 8.290 nan 0.000 0.503 14 S N -1.000 114.722 115.700 0.037 0.000 2.582 14 S HA 0.391 4.861 4.470 -0.000 0.000 0.234 14 S C 1.675 176.295 174.600 0.033 0.000 0.961 14 S CA 0.706 58.930 58.200 0.040 0.000 0.953 14 S CB 0.626 63.852 63.200 0.045 0.000 0.800 14 S HN 1.347 nan 8.310 nan 0.000 0.471 15 S N 0.717 116.434 115.700 0.029 0.000 2.605 15 S HA 0.313 4.783 4.470 -0.000 0.000 0.217 15 S C 0.252 174.867 174.600 0.025 0.000 0.958 15 S CA -0.393 57.821 58.200 0.023 0.000 0.919 15 S CB -0.316 62.894 63.200 0.018 0.000 0.780 15 S HN 0.443 nan 8.310 nan 0.000 0.507 16 N N -0.923 117.796 118.700 0.032 0.000 3.348 16 N HA 0.452 5.192 4.740 -0.000 0.000 0.233 16 N C 0.356 175.890 175.510 0.040 0.000 1.440 16 N CA 0.560 53.631 53.050 0.034 0.000 0.887 16 N CB 0.775 39.285 38.487 0.037 0.000 1.410 16 N HN 0.330 nan 8.380 nan 0.000 0.502 17 G N 1.259 110.081 108.800 0.037 0.000 2.661 17 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.327 17 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.327 17 G C 1.363 176.276 174.900 0.021 0.000 1.320 17 G CA 0.949 46.068 45.100 0.031 0.000 0.997 17 G HN 0.654 nan 8.290 nan 0.000 0.543 18 I N 1.425 122.008 120.570 0.022 0.000 2.151 18 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 18 I C 3.170 179.305 176.117 0.030 0.000 1.080 18 I CA 2.014 63.323 61.300 0.015 0.000 1.339 18 I CB -0.929 37.081 38.000 0.017 0.000 1.039 18 I HN 0.628 nan 8.210 nan 0.000 0.409 19 G N 0.692 109.520 108.800 0.046 0.000 2.469 19 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 19 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 19 G C 1.763 176.696 174.900 0.054 0.000 1.150 19 G CA 1.030 46.164 45.100 0.058 0.000 0.763 19 G HN 0.342 nan 8.290 nan 0.000 0.561 20 R N 0.268 120.791 120.500 0.039 0.000 2.070 20 R HA -0.064 4.276 4.340 -0.000 0.000 0.233 20 R C 2.725 179.039 176.300 0.023 0.000 1.137 20 R CA 1.871 57.990 56.100 0.032 0.000 0.945 20 R CB -0.499 29.815 30.300 0.024 0.000 0.845 20 R HN 0.307 nan 8.270 nan 0.000 0.430 21 S N 0.589 116.294 115.700 0.007 0.000 2.359 21 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 21 S C 2.030 176.610 174.600 -0.033 0.000 1.035 21 S CA 1.286 59.477 58.200 -0.015 0.000 1.018 21 S CB -0.348 62.836 63.200 -0.027 0.000 0.876 21 S HN 0.595 nan 8.310 nan 0.000 0.448 22 A N 1.653 124.462 122.820 -0.020 0.000 1.883 22 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 22 A C 2.382 180.003 177.584 0.062 0.000 1.186 22 A CA 1.879 53.884 52.037 -0.054 0.000 0.624 22 A CB -1.208 17.828 19.000 0.059 0.000 0.822 22 A HN 0.532 nan 8.150 nan 0.000 0.444 23 A N -0.051 122.854 122.820 0.143 0.000 1.883 23 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 23 A C 2.396 180.043 177.584 0.104 0.000 1.186 23 A CA 2.564 54.704 52.037 0.171 0.000 0.624 23 A CB -1.380 17.678 19.000 0.097 0.000 0.822 23 A HN 1.247 nan 8.150 nan 0.000 0.444 24 V N -1.687 118.252 119.914 0.041 0.000 2.427 24 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 24 V C 2.134 178.223 176.094 -0.008 0.000 1.051 24 V CA 1.740 64.050 62.300 0.018 0.000 1.048 24 V CB -0.901 30.924 31.823 0.004 0.000 0.666 24 V HN 0.398 nan 8.190 nan 0.000 0.456 25 I N -0.091 120.437 120.570 -0.071 0.000 2.142 25 I HA -0.137 4.033 4.170 -0.000 0.000 0.240 25 I C 2.602 178.633 176.117 -0.143 0.000 1.078 25 I CA 1.805 63.018 61.300 -0.145 0.000 1.343 25 I CB -1.556 36.277 38.000 -0.278 0.000 1.046 25 I HN 0.282 nan 8.210 nan 0.000 0.405 26 F N 1.497 121.350 119.950 -0.163 0.000 2.091 26 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 26 F C 2.681 178.409 175.800 -0.120 0.000 1.103 26 F CA 1.746 59.590 58.000 -0.260 0.000 1.228 26 F CB -1.169 37.645 39.000 -0.310 0.000 0.984 26 F HN 0.068 nan 8.300 nan 0.000 0.477 27 A N -0.236 122.654 122.820 0.117 0.000 1.877 27 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 27 A C 2.226 179.841 177.584 0.051 0.000 1.186 27 A CA 1.773 53.846 52.037 0.061 0.000 0.620 27 A CB -0.686 18.341 19.000 0.044 0.000 0.822 27 A HN 0.354 nan 8.150 nan 0.000 0.443 28 K N -0.297 120.127 120.400 0.039 0.000 2.209 28 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 28 K C 0.990 177.626 176.600 0.059 0.000 1.048 28 K CA 1.121 57.429 56.287 0.035 0.000 0.940 28 K CB -0.017 32.492 32.500 0.015 0.000 0.729 28 K HN 0.400 nan 8.250 nan 0.000 0.451 29 E N -0.267 119.991 120.200 0.097 0.000 2.445 29 E HA 0.018 4.368 4.350 -0.000 0.000 0.189 29 E C 0.745 177.454 176.600 0.181 0.000 1.069 29 E CA 0.349 56.855 56.400 0.175 0.000 0.871 29 E CB 0.596 30.497 29.700 0.336 0.000 0.991 29 E HN 0.479 nan 8.360 nan 0.000 0.481 30 G N 1.069 109.936 108.800 0.112 0.000 2.137 30 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 30 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 30 G C 0.401 175.339 174.900 0.063 0.000 1.002 30 G CA 0.206 45.352 45.100 0.076 0.000 0.702 30 G HN 0.492 nan 8.290 nan 0.000 0.515 31 A N -0.542 122.321 122.820 0.072 0.000 2.279 31 A HA 0.777 5.097 4.320 -0.000 0.000 0.303 31 A C 0.379 177.872 177.584 -0.151 0.000 1.108 31 A CA -0.238 51.793 52.037 -0.010 0.000 0.830 31 A CB 0.587 19.595 19.000 0.013 0.000 1.106 31 A HN 0.470 nan 8.150 nan 0.000 0.493 32 Q N 0.453 120.041 119.800 -0.353 0.000 2.331 32 Q HA 0.472 4.812 4.340 -0.000 0.000 0.257 32 Q C -0.536 175.123 176.000 -0.568 0.000 0.957 32 Q CA -0.565 54.817 55.803 -0.703 0.000 0.923 32 Q CB 1.534 29.373 28.738 -1.498 0.000 1.212 32 Q HN 0.654 nan 8.270 nan 0.000 0.443 33 V N -0.084 119.704 119.914 -0.211 0.000 2.555 33 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 33 V C -0.207 176.002 176.094 0.191 0.000 1.038 33 V CA -0.642 61.644 62.300 -0.023 0.000 0.887 33 V CB 1.992 33.806 31.823 -0.015 0.000 0.991 33 V HN 0.587 nan 8.190 nan 0.000 0.434 34 T N 7.060 121.716 114.554 0.170 0.000 2.753 34 T HA 0.582 4.932 4.350 -0.000 0.000 0.297 34 T C 0.026 174.760 174.700 0.057 0.000 0.981 34 T CA -0.096 62.087 62.100 0.138 0.000 0.956 34 T CB 0.090 69.015 68.868 0.096 0.000 0.936 34 T HN 0.838 nan 8.240 nan 0.000 0.463 35 I N 1.244 121.845 120.570 0.052 0.000 2.392 35 I HA 0.853 5.023 4.170 -0.000 0.000 0.295 35 I C 0.007 176.136 176.117 0.021 0.000 0.985 35 I CA -0.542 60.779 61.300 0.035 0.000 1.221 35 I CB 1.929 39.953 38.000 0.040 0.000 1.366 35 I HN 0.414 nan 8.210 nan 0.000 0.467 36 T N 2.898 117.462 114.554 0.017 0.000 2.868 36 T HA 0.849 5.199 4.350 -0.000 0.000 0.306 36 T C -0.537 174.169 174.700 0.011 0.000 1.224 36 T CA 0.012 62.117 62.100 0.008 0.000 1.012 36 T CB 1.812 70.680 68.868 -0.000 0.000 1.221 36 T HN 1.276 nan 8.240 nan 0.000 0.499 37 G N 1.365 110.168 108.800 0.006 0.000 2.341 37 G HA2 0.387 4.347 3.960 -0.000 0.000 0.299 37 G HA3 0.387 4.347 3.960 -0.000 0.000 0.299 37 G C -0.331 174.570 174.900 0.001 0.000 1.274 37 G CA -0.544 44.560 45.100 0.006 0.000 0.853 37 G HN 0.682 nan 8.290 nan 0.000 0.493 38 R N -0.628 119.871 120.500 -0.000 0.000 2.221 38 R HA 0.198 4.538 4.340 -0.000 0.000 0.195 38 R C 0.668 176.965 176.300 -0.004 0.000 0.956 38 R CA -0.288 55.810 56.100 -0.004 0.000 1.064 38 R CB 0.252 30.548 30.300 -0.007 0.000 1.049 38 R HN 0.384 nan 8.270 nan 0.000 0.534 39 N N 2.346 121.045 118.700 -0.002 0.000 2.415 39 N HA -0.040 4.700 4.740 -0.000 0.000 0.250 39 N C 0.204 175.714 175.510 0.001 0.000 1.127 39 N CA 0.331 53.380 53.050 -0.001 0.000 0.945 39 N CB 0.904 39.391 38.487 -0.000 0.000 1.196 39 N HN 0.219 nan 8.380 nan 0.000 0.499 40 E N 2.143 122.342 120.200 -0.001 0.000 2.097 40 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 40 E C 0.472 177.073 176.600 0.002 0.000 1.000 40 E CA 1.282 57.682 56.400 -0.000 0.000 0.804 40 E CB 0.272 29.971 29.700 -0.002 0.000 0.740 40 E HN 0.643 nan 8.360 nan 0.000 0.454 41 D N 0.153 120.555 120.400 0.002 0.000 2.097 41 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 41 D C 2.016 178.320 176.300 0.006 0.000 0.984 41 D CA 0.876 54.878 54.000 0.004 0.000 0.826 41 D CB -0.148 40.653 40.800 0.003 0.000 0.973 41 D HN 0.110 nan 8.370 nan 0.000 0.460 42 R N 0.105 120.609 120.500 0.007 0.000 2.115 42 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 42 R C 2.281 178.589 176.300 0.012 0.000 1.111 42 R CA 0.268 56.374 56.100 0.010 0.000 0.976 42 R CB -0.273 30.034 30.300 0.012 0.000 0.870 42 R HN 0.103 nan 8.270 nan 0.000 0.445 43 L N 1.450 122.679 121.223 0.011 0.000 2.046 43 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 43 L C 2.128 179.006 176.870 0.013 0.000 1.077 43 L CA 1.904 56.752 54.840 0.012 0.000 0.747 43 L CB -0.453 41.611 42.059 0.009 0.000 0.896 43 L HN 0.020 nan 8.230 nan 0.000 0.432 44 E N -0.291 119.915 120.200 0.010 0.000 2.110 44 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 44 E C 2.088 178.695 176.600 0.012 0.000 0.988 44 E CA 1.326 57.732 56.400 0.010 0.000 0.804 44 E CB -0.200 29.505 29.700 0.008 0.000 0.745 44 E HN 0.529 nan 8.360 nan 0.000 0.458 45 E N -0.334 119.873 120.200 0.012 0.000 2.110 45 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 45 E C 1.879 178.488 176.600 0.015 0.000 0.988 45 E CA 1.977 58.385 56.400 0.012 0.000 0.804 45 E CB -0.716 28.991 29.700 0.012 0.000 0.745 45 E HN 0.294 nan 8.360 nan 0.000 0.458 46 T N 0.512 115.076 114.554 0.017 0.000 2.708 46 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 46 T C 1.767 176.480 174.700 0.022 0.000 1.037 46 T CA 1.584 63.696 62.100 0.020 0.000 1.146 46 T CB -0.279 68.603 68.868 0.024 0.000 0.865 46 T HN 0.227 nan 8.240 nan 0.000 0.435 47 K N 0.590 121.004 120.400 0.023 0.000 2.032 47 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 47 K C 2.409 179.022 176.600 0.022 0.000 1.048 47 K CA 1.236 57.538 56.287 0.025 0.000 0.927 47 K CB -0.025 32.488 32.500 0.023 0.000 0.712 47 K HN 0.184 nan 8.250 nan 0.000 0.441 48 Q N 0.565 120.376 119.800 0.017 0.000 2.124 48 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 48 Q C 2.078 178.086 176.000 0.014 0.000 0.977 48 Q CA 1.481 57.293 55.803 0.015 0.000 0.850 48 Q CB -0.115 28.630 28.738 0.012 0.000 0.901 48 Q HN 0.540 nan 8.270 nan 0.000 0.429 49 Q N -0.077 119.732 119.800 0.014 0.000 2.119 49 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 49 Q C 2.202 178.211 176.000 0.014 0.000 0.972 49 Q CA 0.833 56.644 55.803 0.012 0.000 0.847 49 Q CB -0.033 28.712 28.738 0.011 0.000 0.903 49 Q HN 0.388 nan 8.270 nan 0.000 0.433 50 I N 0.508 121.089 120.570 0.019 0.000 2.202 50 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 50 I C 2.172 178.301 176.117 0.021 0.000 1.091 50 I CA 0.991 62.304 61.300 0.022 0.000 1.368 50 I CB -0.227 37.792 38.000 0.030 0.000 1.058 50 I HN 0.187 nan 8.210 nan 0.000 0.410 51 L N 0.587 121.823 121.223 0.021 0.000 2.046 51 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 51 L C 2.459 179.338 176.870 0.015 0.000 1.077 51 L CA 1.547 56.398 54.840 0.019 0.000 0.747 51 L CB -0.552 41.518 42.059 0.019 0.000 0.896 51 L HN 0.167 nan 8.230 nan 0.000 0.432 52 K N -0.055 120.353 120.400 0.013 0.000 2.360 52 K HA -0.107 4.213 4.320 -0.000 0.000 0.201 52 K C 1.858 178.464 176.600 0.009 0.000 1.046 52 K CA 1.029 57.322 56.287 0.010 0.000 0.945 52 K CB -0.143 32.362 32.500 0.008 0.000 0.750 52 K HN 0.298 nan 8.250 nan 0.000 0.464 53 A N 0.288 123.114 122.820 0.011 0.000 2.238 53 A HA 0.174 4.494 4.320 -0.000 0.000 0.208 53 A C 1.360 178.951 177.584 0.012 0.000 1.177 53 A CA 0.816 52.859 52.037 0.010 0.000 0.804 53 A CB -0.176 18.831 19.000 0.011 0.000 0.823 53 A HN 0.388 nan 8.150 nan 0.000 0.482 54 G N -1.678 107.129 108.800 0.013 0.000 2.141 54 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.231 54 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.231 54 G C 0.069 174.979 174.900 0.016 0.000 0.984 54 G CA 0.028 45.136 45.100 0.013 0.000 0.660 54 G HN 0.748 nan 8.290 nan 0.000 0.525 55 V N 3.134 123.059 119.914 0.018 0.000 2.461 55 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 55 V C -0.962 175.146 176.094 0.023 0.000 1.047 55 V CA -1.296 61.016 62.300 0.020 0.000 0.955 55 V CB 1.312 33.149 31.823 0.022 0.000 0.988 55 V HN 0.283 nan 8.190 nan 0.000 0.471 56 P HA 0.098 nan 4.420 nan 0.000 0.268 56 P C 0.573 177.897 177.300 0.039 0.000 1.205 56 P CA -0.061 63.056 63.100 0.028 0.000 0.771 56 P CB 1.187 32.903 31.700 0.027 0.000 0.858 57 A N 3.958 126.801 122.820 0.039 0.000 1.978 57 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 57 A C 1.805 179.431 177.584 0.070 0.000 1.170 57 A CA 1.466 53.531 52.037 0.047 0.000 0.636 57 A CB -0.910 18.111 19.000 0.035 0.000 0.810 57 A HN 0.655 nan 8.150 nan 0.000 0.448 58 E N 0.555 120.799 120.200 0.073 0.000 2.338 58 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 58 E C 0.808 177.522 176.600 0.188 0.000 1.007 58 E CA 0.799 57.264 56.400 0.107 0.000 0.849 58 E CB -0.338 29.413 29.700 0.084 0.000 0.774 58 E HN 0.581 nan 8.360 nan 0.000 0.506 59 K N 0.744 121.224 120.400 0.132 0.000 2.437 59 K HA 0.285 4.605 4.320 -0.000 0.000 0.198 59 K C 0.390 177.076 176.600 0.143 0.000 1.024 59 K CA 0.062 56.402 56.287 0.089 0.000 1.148 59 K CB 0.562 33.058 32.500 -0.007 0.000 0.860 59 K HN 0.176 nan 8.250 nan 0.000 0.515 60 I N 0.933 121.636 120.570 0.222 0.000 2.466 60 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 60 I C -0.700 175.542 176.117 0.208 0.000 1.026 60 I CA -1.011 60.413 61.300 0.206 0.000 1.078 60 I CB 1.696 39.757 38.000 0.103 0.000 1.249 60 I HN -0.141 nan 8.210 nan 0.000 0.429 61 N N 5.257 124.084 118.700 0.211 0.000 2.626 61 N HA 0.543 5.283 4.740 -0.000 0.000 0.249 61 N C -0.886 174.637 175.510 0.021 0.000 1.021 61 N CA -0.304 52.763 53.050 0.029 0.000 0.886 61 N CB 1.385 39.773 38.487 -0.164 0.000 1.149 61 N HN 0.718 nan 8.380 nan 0.000 0.517 62 A N 2.649 125.474 122.820 0.009 0.000 2.276 62 A HA 0.579 4.899 4.320 -0.000 0.000 0.300 62 A C -0.590 176.986 177.584 -0.014 0.000 1.235 62 A CA -0.431 51.610 52.037 0.006 0.000 0.867 62 A CB 0.425 19.432 19.000 0.011 0.000 1.137 62 A HN 0.414 nan 8.150 nan 0.000 0.527 63 V N 3.994 123.900 119.914 -0.014 0.000 2.444 63 V HA 0.268 4.388 4.120 -0.000 0.000 0.294 63 V C -0.147 175.938 176.094 -0.015 0.000 1.022 63 V CA -0.627 61.659 62.300 -0.023 0.000 0.850 63 V CB 1.661 33.464 31.823 -0.033 0.000 0.992 63 V HN 0.601 nan 8.190 nan 0.000 0.426 64 V N 4.702 124.607 119.914 -0.015 0.000 2.389 64 V HA 0.804 4.923 4.120 -0.000 0.000 0.264 64 V C 0.481 176.567 176.094 -0.014 0.000 1.049 64 V CA 0.342 62.635 62.300 -0.012 0.000 0.932 64 V CB 0.643 32.460 31.823 -0.011 0.000 1.011 64 V HN 1.100 nan 8.190 nan 0.000 0.475 65 A N 4.074 126.887 122.820 -0.012 0.000 2.601 65 A HA 0.657 4.977 4.320 -0.000 0.000 0.291 65 A C -1.492 176.085 177.584 -0.010 0.000 1.075 65 A CA -0.645 51.384 52.037 -0.013 0.000 0.671 65 A CB 1.724 20.713 19.000 -0.018 0.000 1.277 65 A HN 0.594 nan 8.150 nan 0.000 0.417 66 D N 1.078 121.471 120.400 -0.011 0.000 2.373 66 D HA 0.282 4.922 4.640 -0.000 0.000 0.227 66 D C 0.823 177.116 176.300 -0.011 0.000 1.091 66 D CA -0.015 53.979 54.000 -0.010 0.000 0.840 66 D CB 1.695 42.489 40.800 -0.011 0.000 1.060 66 D HN 0.331 nan 8.370 nan 0.000 0.502 67 V N 3.854 123.763 119.914 -0.008 0.000 2.982 67 V HA -0.181 3.939 4.120 -0.000 0.000 0.265 67 V C 1.878 177.964 176.094 -0.013 0.000 1.122 67 V CA 2.734 65.028 62.300 -0.009 0.000 1.143 67 V CB -0.546 31.275 31.823 -0.003 0.000 0.726 67 V HN 0.807 nan 8.190 nan 0.000 0.507 68 T N -3.237 111.310 114.554 -0.012 0.000 3.081 68 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 68 T C 0.638 175.329 174.700 -0.016 0.000 1.100 68 T CA -0.124 61.968 62.100 -0.014 0.000 1.038 68 T CB -0.005 68.857 68.868 -0.010 0.000 0.962 68 T HN 0.392 nan 8.240 nan 0.000 0.516 69 E N 1.013 121.204 120.200 -0.015 0.000 2.227 69 E HA 0.603 4.952 4.350 -0.000 0.000 0.282 69 E C 1.117 177.707 176.600 -0.017 0.000 1.015 69 E CA -0.101 56.290 56.400 -0.015 0.000 0.823 69 E CB 1.623 31.315 29.700 -0.014 0.000 1.081 69 E HN 0.272 nan 8.360 nan 0.000 0.396 70 A N 3.200 126.010 122.820 -0.016 0.000 1.873 70 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 70 A C 2.116 179.690 177.584 -0.017 0.000 1.193 70 A CA 2.509 54.537 52.037 -0.016 0.000 0.629 70 A CB -0.663 18.329 19.000 -0.013 0.000 0.826 70 A HN 0.641 nan 8.150 nan 0.000 0.447 71 S N -0.489 115.201 115.700 -0.016 0.000 2.399 71 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 71 S C 1.994 176.582 174.600 -0.021 0.000 1.022 71 S CA 1.441 59.631 58.200 -0.018 0.000 0.983 71 S CB -1.102 62.088 63.200 -0.016 0.000 0.803 71 S HN 0.737 nan 8.310 nan 0.000 0.480 72 G N 1.152 109.940 108.800 -0.020 0.000 2.402 72 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 72 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 72 G C 1.531 176.417 174.900 -0.024 0.000 1.162 72 G CA 0.707 45.795 45.100 -0.021 0.000 0.777 72 G HN 0.613 nan 8.290 nan 0.000 0.539 73 Q N 0.220 120.006 119.800 -0.023 0.000 2.050 73 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 73 Q C 2.276 178.257 176.000 -0.031 0.000 0.980 73 Q CA 1.465 57.253 55.803 -0.025 0.000 0.840 73 Q CB -0.122 28.603 28.738 -0.022 0.000 0.898 73 Q HN 0.307 nan 8.270 nan 0.000 0.424 74 D N 0.641 121.023 120.400 -0.029 0.000 2.123 74 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 74 D C 1.481 177.754 176.300 -0.045 0.000 0.992 74 D CA 1.240 55.220 54.000 -0.033 0.000 0.833 74 D CB -0.366 40.420 40.800 -0.024 0.000 0.954 74 D HN 0.159 nan 8.370 nan 0.000 0.455 75 D N 0.127 120.502 120.400 -0.041 0.000 2.104 75 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 75 D C 2.188 178.452 176.300 -0.060 0.000 0.994 75 D CA 0.561 54.532 54.000 -0.048 0.000 0.830 75 D CB -0.218 40.559 40.800 -0.039 0.000 0.959 75 D HN 0.189 nan 8.370 nan 0.000 0.452 76 I N 0.137 120.676 120.570 -0.053 0.000 2.127 76 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 76 I C 2.446 178.517 176.117 -0.077 0.000 1.075 76 I CA 0.858 62.124 61.300 -0.056 0.000 1.334 76 I CB -0.209 37.767 38.000 -0.040 0.000 1.040 76 I HN 0.063 nan 8.210 nan 0.000 0.405 77 I N 0.530 121.050 120.570 -0.083 0.000 2.233 77 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 77 I C 2.106 178.133 176.117 -0.151 0.000 1.093 77 I CA 1.700 62.927 61.300 -0.123 0.000 1.380 77 I CB -0.551 37.376 38.000 -0.122 0.000 1.067 77 I HN 0.272 nan 8.210 nan 0.000 0.413 78 N N 0.144 118.774 118.700 -0.117 0.000 2.120 78 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 78 N C 1.831 177.265 175.510 -0.127 0.000 1.024 78 N CA 1.972 54.955 53.050 -0.110 0.000 0.852 78 N CB -0.142 38.300 38.487 -0.074 0.000 1.003 78 N HN 0.459 nan 8.380 nan 0.000 0.424 79 T N -2.087 112.388 114.554 -0.132 0.000 2.833 79 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 79 T C 2.031 176.569 174.700 -0.270 0.000 1.054 79 T CA 1.652 63.649 62.100 -0.171 0.000 1.135 79 T CB -0.662 68.117 68.868 -0.149 0.000 0.869 79 T HN 0.143 nan 8.240 nan 0.000 0.466 80 T N 0.650 115.056 114.554 -0.247 0.000 2.857 80 T HA 0.139 4.489 4.350 -0.000 0.000 0.266 80 T C 1.931 176.489 174.700 -0.238 0.000 1.048 80 T CA 0.680 62.590 62.100 -0.316 0.000 1.139 80 T CB -0.561 68.252 68.868 -0.091 0.000 0.874 80 T HN 0.418 nan 8.240 nan 0.000 0.455 81 L N 0.590 121.712 121.223 -0.167 0.000 2.027 81 L HA 0.100 4.440 4.340 -0.000 0.000 0.206 81 L C 3.213 180.026 176.870 -0.094 0.000 1.074 81 L CA 1.249 56.024 54.840 -0.108 0.000 0.745 81 L CB -0.685 41.293 42.059 -0.135 0.000 0.898 81 L HN 0.353 nan 8.230 nan 0.000 0.433 82 A N -0.052 122.691 122.820 -0.128 0.000 1.902 82 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 82 A C 2.368 179.873 177.584 -0.132 0.000 1.181 82 A CA 2.083 54.056 52.037 -0.106 0.000 0.623 82 A CB -0.370 18.566 19.000 -0.107 0.000 0.818 82 A HN 0.322 nan 8.150 nan 0.000 0.443 83 K N -2.135 118.106 120.400 -0.264 0.000 2.137 83 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 83 K C 1.030 177.537 176.600 -0.155 0.000 1.052 83 K CA 1.078 57.173 56.287 -0.319 0.000 0.961 83 K CB -0.069 32.078 32.500 -0.588 0.000 0.741 83 K HN 0.393 nan 8.250 nan 0.000 0.452 84 F N -0.456 119.481 119.950 -0.021 0.000 2.717 84 F HA 0.343 4.870 4.527 -0.000 0.000 0.295 84 F C 1.440 177.234 175.800 -0.010 0.000 1.117 84 F CA 0.165 58.155 58.000 -0.016 0.000 1.361 84 F CB 0.238 39.224 39.000 -0.023 0.000 1.112 84 F HN 0.233 nan 8.300 nan 0.000 0.594 85 G N 1.314 110.188 108.800 0.123 0.000 2.155 85 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 85 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 85 G C 0.220 175.174 174.900 0.090 0.000 0.983 85 G CA 0.763 45.911 45.100 0.080 0.000 0.676 85 G HN 0.613 nan 8.290 nan 0.000 0.528 86 K N -1.809 118.657 120.400 0.110 0.000 2.772 86 K HA 0.710 5.030 4.320 -0.000 0.000 0.292 86 K C -1.378 175.279 176.600 0.095 0.000 1.049 86 K CA -1.263 55.085 56.287 0.102 0.000 0.846 86 K CB 0.827 33.380 32.500 0.088 0.000 1.514 86 K HN 0.329 nan 8.250 nan 0.000 0.373 87 I N 1.326 121.945 120.570 0.082 0.000 2.512 87 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 87 I C -0.508 175.637 176.117 0.048 0.000 1.069 87 I CA -0.702 60.630 61.300 0.054 0.000 1.056 87 I CB 2.017 40.032 38.000 0.024 0.000 1.229 87 I HN 0.716 nan 8.210 nan 0.000 0.429 88 D N 5.331 125.740 120.400 0.016 0.000 2.431 88 D HA 0.340 4.980 4.640 -0.000 0.000 0.235 88 D C 0.332 176.634 176.300 0.004 0.000 0.980 88 D CA 1.160 55.170 54.000 0.017 0.000 0.912 88 D CB 1.359 42.171 40.800 0.020 0.000 1.056 88 D HN 0.293 nan 8.370 nan 0.000 0.494 89 I N 1.301 121.840 120.570 -0.051 0.000 2.582 89 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 89 I C -1.340 174.716 176.117 -0.103 0.000 1.066 89 I CA -1.006 60.246 61.300 -0.079 0.000 1.053 89 I CB 3.061 40.959 38.000 -0.169 0.000 1.241 89 I HN -0.209 nan 8.210 nan 0.000 0.421 90 L N 7.716 128.908 121.223 -0.051 0.000 2.325 90 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 90 L C -1.096 175.763 176.870 -0.018 0.000 1.004 90 L CA -0.413 54.405 54.840 -0.037 0.000 0.823 90 L CB 1.703 43.761 42.059 -0.002 0.000 1.236 90 L HN 0.334 nan 8.230 nan 0.000 0.415 91 V N 5.345 125.246 119.914 -0.023 0.000 2.293 91 V HA 0.390 4.509 4.120 -0.000 0.000 0.275 91 V C 0.043 176.158 176.094 0.035 0.000 1.021 91 V CA -0.657 61.659 62.300 0.027 0.000 0.815 91 V CB 0.778 32.636 31.823 0.059 0.000 1.025 91 V HN 0.708 nan 8.190 nan 0.000 0.448 92 N N 3.874 122.600 118.700 0.044 0.000 2.671 92 N HA 0.029 4.769 4.740 -0.000 0.000 0.274 92 N C 0.950 176.493 175.510 0.055 0.000 1.188 92 N CA 0.193 53.270 53.050 0.044 0.000 1.065 92 N CB 0.397 38.914 38.487 0.049 0.000 1.415 92 N HN 0.755 nan 8.380 nan 0.000 0.511 93 N N 0.994 119.728 118.700 0.056 0.000 2.432 93 N HA 0.029 4.769 4.740 -0.000 0.000 0.174 93 N C 0.254 175.808 175.510 0.075 0.000 1.037 93 N CA -0.159 52.932 53.050 0.067 0.000 0.892 93 N CB 0.248 38.776 38.487 0.068 0.000 1.049 93 N HN 0.322 nan 8.380 nan 0.000 0.442 94 A N -0.165 122.692 122.820 0.062 0.000 2.567 94 A HA 0.490 4.810 4.320 -0.000 0.000 0.240 94 A C 0.623 178.260 177.584 0.089 0.000 1.053 94 A CA 0.792 52.869 52.037 0.066 0.000 0.755 94 A CB -0.683 18.342 19.000 0.041 0.000 0.978 94 A HN 0.518 nan 8.150 nan 0.000 0.507 95 G N -0.413 108.458 108.800 0.117 0.000 2.387 95 G HA2 0.796 4.756 3.960 -0.000 0.000 0.294 95 G HA3 0.796 4.756 3.960 -0.000 0.000 0.294 95 G C -0.943 174.070 174.900 0.188 0.000 1.509 95 G CA 0.220 45.421 45.100 0.169 0.000 0.806 95 G HN 2.293 nan 8.290 nan 0.000 0.546 96 A N -0.044 122.879 122.820 0.173 0.000 2.590 96 A HA 0.687 5.007 4.320 -0.000 0.000 0.294 96 A C -1.289 176.087 177.584 -0.347 0.000 1.046 96 A CA -0.673 51.301 52.037 -0.105 0.000 0.684 96 A CB 1.688 20.563 19.000 -0.208 0.000 1.279 96 A HN 1.209 nan 8.150 nan 0.000 0.415 97 N N 1.877 120.044 118.700 -0.888 0.000 2.719 97 N HA 0.313 5.053 4.740 -0.000 0.000 0.243 97 N C -0.570 174.658 175.510 -0.469 0.000 1.104 97 N CA -0.201 52.261 53.050 -0.979 0.000 0.981 97 N CB -0.451 37.344 38.487 -1.153 0.000 1.290 97 N HN 0.577 nan 8.380 nan 0.000 0.513 98 L N 1.725 122.823 121.223 -0.209 0.000 2.559 98 L HA 0.136 4.476 4.340 -0.000 0.000 0.274 98 L C 0.703 177.539 176.870 -0.058 0.000 1.205 98 L CA -0.146 54.631 54.840 -0.105 0.000 0.907 98 L CB 0.117 42.173 42.059 -0.003 0.000 1.153 98 L HN 0.411 nan 8.230 nan 0.000 0.490 99 A N 2.696 125.470 122.820 -0.077 0.000 2.342 99 A HA 0.555 4.875 4.320 -0.000 0.000 0.323 99 A C -0.068 177.511 177.584 -0.009 0.000 1.125 99 A CA -0.614 51.401 52.037 -0.037 0.000 0.785 99 A CB 1.006 19.959 19.000 -0.078 0.000 1.221 99 A HN 0.791 nan 8.150 nan 0.000 0.463 100 D N 0.673 121.087 120.400 0.024 0.000 2.527 100 D HA 0.328 4.968 4.640 -0.000 0.000 0.224 100 D C 0.921 177.236 176.300 0.025 0.000 1.217 100 D CA 0.799 54.814 54.000 0.025 0.000 0.819 100 D CB 0.181 41.009 40.800 0.046 0.000 1.061 100 D HN 1.457 nan 8.370 nan 0.000 0.515 101 G N 0.400 109.213 108.800 0.023 0.000 2.254 101 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.225 101 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.225 101 G C 0.550 175.470 174.900 0.034 0.000 1.003 101 G CA 0.290 45.403 45.100 0.021 0.000 0.622 101 G HN 0.814 nan 8.290 nan 0.000 0.507 102 T N -1.062 113.522 114.554 0.050 0.000 2.881 102 T HA 0.924 5.274 4.350 -0.000 0.000 0.278 102 T C 0.175 174.915 174.700 0.067 0.000 0.982 102 T CA 0.754 62.888 62.100 0.057 0.000 0.989 102 T CB 2.188 71.099 68.868 0.072 0.000 1.058 102 T HN 1.965 nan 8.240 nan 0.000 0.529 103 A N 1.091 123.944 122.820 0.056 0.000 2.583 103 A HA 0.816 5.136 4.320 -0.000 0.000 0.289 103 A C -0.261 177.333 177.584 0.017 0.000 1.151 103 A CA -0.963 51.108 52.037 0.057 0.000 0.695 103 A CB 0.517 19.555 19.000 0.064 0.000 1.290 103 A HN 1.161 nan 8.150 nan 0.000 0.419 104 N N -1.248 117.446 118.700 -0.009 0.000 4.875 104 N HA -0.216 4.524 4.740 -0.000 0.000 0.299 104 N C 0.943 176.393 175.510 -0.099 0.000 0.905 104 N CA 1.600 54.615 53.050 -0.058 0.000 1.035 104 N CB -1.160 37.307 38.487 -0.034 0.000 0.829 104 N HN 1.543 nan 8.380 nan 0.000 0.545 105 T N -2.835 111.665 114.554 -0.090 0.000 3.155 105 T HA -0.048 4.302 4.350 -0.000 0.000 0.264 105 T C 0.730 175.409 174.700 -0.035 0.000 1.160 105 T CA 1.529 63.572 62.100 -0.094 0.000 1.075 105 T CB -0.201 68.631 68.868 -0.060 0.000 0.921 105 T HN 0.403 nan 8.240 nan 0.000 0.533 106 D N 1.068 121.462 120.400 -0.011 0.000 2.349 106 D HA 0.022 4.662 4.640 -0.000 0.000 0.215 106 D C 0.649 176.997 176.300 0.079 0.000 1.016 106 D CA 0.156 54.176 54.000 0.033 0.000 0.870 106 D CB 0.065 40.880 40.800 0.026 0.000 0.917 106 D HN 0.625 nan 8.370 nan 0.000 0.524 107 Q N 2.428 122.275 119.800 0.079 0.000 2.286 107 Q HA 0.055 4.395 4.340 -0.000 0.000 0.290 107 Q C -2.119 174.101 176.000 0.366 0.000 1.049 107 Q CA -0.931 54.993 55.803 0.203 0.000 0.923 107 Q CB 0.355 29.204 28.738 0.186 0.000 1.183 107 Q HN 0.141 nan 8.270 nan 0.000 0.383 108 P HA -0.092 nan 4.420 nan 0.000 0.269 108 P C 0.854 178.259 177.300 0.175 0.000 1.215 108 P CA 0.100 63.318 63.100 0.197 0.000 0.780 108 P CB 0.691 32.464 31.700 0.122 0.000 0.898 109 V N 0.085 120.045 119.914 0.077 0.000 2.594 109 V HA -0.207 3.913 4.120 -0.000 0.000 0.253 109 V C 1.973 178.072 176.094 0.009 0.000 1.069 109 V CA 1.640 63.939 62.300 -0.001 0.000 1.082 109 V CB -1.425 30.418 31.823 0.034 0.000 0.680 109 V HN 0.439 nan 8.190 nan 0.000 0.469 110 E N 1.241 121.454 120.200 0.022 0.000 2.110 110 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 110 E C 2.119 178.715 176.600 -0.005 0.000 0.988 110 E CA 1.538 57.939 56.400 0.001 0.000 0.804 110 E CB -0.698 29.012 29.700 0.017 0.000 0.745 110 E HN 0.606 nan 8.360 nan 0.000 0.458 111 L N 0.690 121.943 121.223 0.050 0.000 2.156 111 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 111 L C 2.489 179.403 176.870 0.073 0.000 1.095 111 L CA 1.206 56.112 54.840 0.110 0.000 0.770 111 L CB -0.619 41.585 42.059 0.242 0.000 0.914 111 L HN 0.105 nan 8.230 nan 0.000 0.439 112 Y N 0.113 120.213 120.300 -0.332 0.000 2.200 112 Y HA -0.240 4.310 4.550 -0.000 0.000 0.290 112 Y C 2.364 178.180 175.900 -0.141 0.000 1.137 112 Y CA 1.978 59.717 58.100 -0.602 0.000 1.163 112 Y CB -0.546 37.098 38.460 -1.361 0.000 0.988 112 Y HN 0.353 nan 8.280 nan 0.000 0.518 113 Q N 0.484 119.929 119.800 -0.592 0.000 2.050 113 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 113 Q C 2.224 178.087 176.000 -0.228 0.000 0.980 113 Q CA 2.031 57.505 55.803 -0.548 0.000 0.840 113 Q CB -0.170 28.397 28.738 -0.286 0.000 0.898 113 Q HN 0.501 nan 8.270 nan 0.000 0.424 114 K N -0.157 120.181 120.400 -0.102 0.000 2.057 114 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 114 K C 2.241 178.861 176.600 0.034 0.000 1.050 114 K CA 1.503 57.776 56.287 -0.022 0.000 0.935 114 K CB -0.104 32.396 32.500 -0.000 0.000 0.715 114 K HN 0.136 nan 8.250 nan 0.000 0.439 115 T N 1.004 115.613 114.554 0.091 0.000 2.684 115 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 115 T C 1.553 176.352 174.700 0.164 0.000 1.036 115 T CA 1.357 63.566 62.100 0.182 0.000 1.148 115 T CB -0.280 68.794 68.868 0.344 0.000 0.863 115 T HN 0.070 nan 8.240 nan 0.000 0.436 116 F N 1.321 121.246 119.950 -0.042 0.000 2.259 116 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 116 F C 2.251 178.066 175.800 0.024 0.000 1.088 116 F CA 0.678 58.680 58.000 0.003 0.000 1.358 116 F CB -0.261 38.656 39.000 -0.138 0.000 1.040 116 F HN -0.016 nan 8.300 nan 0.000 0.505 117 K N 0.629 121.097 120.400 0.112 0.000 2.063 117 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 117 K C 1.928 178.550 176.600 0.036 0.000 1.048 117 K CA 1.574 57.890 56.287 0.048 0.000 0.928 117 K CB -0.667 31.834 32.500 0.002 0.000 0.713 117 K HN 0.254 nan 8.250 nan 0.000 0.442 118 L N 0.589 121.838 121.223 0.042 0.000 2.071 118 L HA 0.058 4.398 4.340 -0.000 0.000 0.201 118 L C 1.353 178.246 176.870 0.040 0.000 1.076 118 L CA 1.698 56.558 54.840 0.034 0.000 0.755 118 L CB -0.698 41.385 42.059 0.040 0.000 0.915 118 L HN 0.204 nan 8.230 nan 0.000 0.445 119 N N -1.355 117.378 118.700 0.056 0.000 2.512 119 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 119 N C 1.107 176.651 175.510 0.056 0.000 1.073 119 N CA 1.216 54.298 53.050 0.053 0.000 0.911 119 N CB 0.314 38.834 38.487 0.054 0.000 0.964 119 N HN 0.421 nan 8.380 nan 0.000 0.447 120 F N 0.606 120.461 119.950 -0.158 0.000 2.212 120 F HA 0.155 4.682 4.527 -0.000 0.000 0.262 120 F C 2.341 178.060 175.800 -0.135 0.000 0.906 120 F CA 0.044 57.938 58.000 -0.176 0.000 1.127 120 F CB -0.314 38.547 39.000 -0.230 0.000 1.178 120 F HN -0.248 nan 8.300 nan 0.000 0.779 121 Q N 0.830 120.580 119.800 -0.083 0.000 2.135 121 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 121 Q C 2.016 177.896 176.000 -0.200 0.000 0.981 121 Q CA 1.906 57.601 55.803 -0.180 0.000 0.856 121 Q CB -0.254 28.476 28.738 -0.014 0.000 0.902 121 Q HN 0.485 nan 8.270 nan 0.000 0.425 122 A N -0.302 122.445 122.820 -0.122 0.000 1.969 122 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 122 A C 2.122 179.635 177.584 -0.118 0.000 1.169 122 A CA 1.302 53.285 52.037 -0.090 0.000 0.635 122 A CB -0.395 18.580 19.000 -0.041 0.000 0.810 122 A HN 0.306 nan 8.150 nan 0.000 0.445 123 V N 0.099 119.902 119.914 -0.186 0.000 2.453 123 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 123 V C 2.375 178.348 176.094 -0.202 0.000 1.048 123 V CA 1.772 63.974 62.300 -0.164 0.000 1.049 123 V CB -0.623 31.095 31.823 -0.176 0.000 0.672 123 V HN 0.570 nan 8.190 nan 0.000 0.457 124 I N 0.021 120.314 120.570 -0.461 0.000 2.142 124 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 124 I C 2.567 178.615 176.117 -0.115 0.000 1.078 124 I CA 1.811 62.870 61.300 -0.402 0.000 1.343 124 I CB -0.385 37.280 38.000 -0.559 0.000 1.046 124 I HN 0.356 nan 8.210 nan 0.000 0.405 125 E N 0.221 120.348 120.200 -0.121 0.000 2.051 125 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 125 E C 2.285 178.873 176.600 -0.020 0.000 0.991 125 E CA 1.304 57.672 56.400 -0.054 0.000 0.799 125 E CB -0.066 29.600 29.700 -0.056 0.000 0.748 125 E HN 0.326 nan 8.360 nan 0.000 0.449 126 M N 0.291 119.877 119.600 -0.023 0.000 2.159 126 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 126 M C 2.285 178.600 176.300 0.025 0.000 1.063 126 M CA 1.438 56.738 55.300 -0.001 0.000 1.110 126 M CB -1.029 31.569 32.600 -0.004 0.000 1.374 126 M HN 0.104 nan 8.290 nan 0.000 0.411 127 T N 0.563 115.145 114.554 0.047 0.000 2.708 127 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 127 T C 1.914 176.653 174.700 0.064 0.000 1.037 127 T CA 1.277 63.424 62.100 0.079 0.000 1.146 127 T CB -0.162 68.810 68.868 0.173 0.000 0.865 127 T HN 0.462 nan 8.240 nan 0.000 0.435 128 Q N 0.583 120.419 119.800 0.059 0.000 2.124 128 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 128 Q C 2.241 178.264 176.000 0.039 0.000 0.977 128 Q CA 1.087 56.916 55.803 0.043 0.000 0.850 128 Q CB -0.116 28.642 28.738 0.034 0.000 0.901 128 Q HN 0.462 nan 8.270 nan 0.000 0.429 129 K N -0.489 119.936 120.400 0.042 0.000 2.366 129 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 129 K C 1.592 178.262 176.600 0.117 0.000 1.044 129 K CA 0.956 57.279 56.287 0.061 0.000 0.973 129 K CB 0.333 32.852 32.500 0.032 0.000 0.767 129 K HN 0.065 nan 8.250 nan 0.000 0.475 130 T N 0.624 115.238 114.554 0.099 0.000 3.040 130 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 130 T C 1.315 176.107 174.700 0.153 0.000 1.064 130 T CA 0.098 62.281 62.100 0.139 0.000 1.110 130 T CB 0.244 69.149 68.868 0.061 0.000 0.921 130 T HN 0.108 nan 8.240 nan 0.000 0.480 131 K N 1.699 122.144 120.400 0.075 0.000 2.005 131 K HA -0.321 3.999 4.320 -0.000 0.000 0.229 131 K C 2.322 178.913 176.600 -0.016 0.000 1.050 131 K CA 2.400 58.700 56.287 0.022 0.000 0.994 131 K CB -0.371 32.120 32.500 -0.014 0.000 0.736 131 K HN 0.637 nan 8.250 nan 0.000 0.448 132 E N 0.573 120.721 120.200 -0.086 0.000 2.147 132 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 132 E C 1.751 178.200 176.600 -0.251 0.000 1.005 132 E CA 2.020 58.292 56.400 -0.212 0.000 0.810 132 E CB -0.399 29.114 29.700 -0.313 0.000 0.736 132 E HN 0.549 nan 8.360 nan 0.000 0.460 133 H N 0.417 119.479 119.070 -0.013 0.000 2.395 133 H HA 0.092 4.648 4.556 -0.000 0.000 0.299 133 H C 2.147 177.476 175.328 0.002 0.000 1.070 133 H CA 1.386 57.432 56.048 -0.003 0.000 1.356 133 H CB -0.048 29.715 29.762 0.001 0.000 1.401 133 H HN 0.107 nan 8.280 nan 0.000 0.524 134 L N 0.215 121.501 121.223 0.105 0.000 2.141 134 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 134 L C 2.190 179.083 176.870 0.039 0.000 1.094 134 L CA 0.918 55.796 54.840 0.064 0.000 0.763 134 L CB -0.313 41.777 42.059 0.052 0.000 0.908 134 L HN 0.367 nan 8.230 nan 0.000 0.437 135 I N -1.691 118.889 120.570 0.016 0.000 2.761 135 I HA -0.157 4.013 4.170 -0.000 0.000 0.261 135 I C 2.164 178.287 176.117 0.011 0.000 1.198 135 I CA 1.414 62.724 61.300 0.017 0.000 1.482 135 I CB -0.364 37.636 38.000 -0.001 0.000 1.100 135 I HN 0.009 nan 8.210 nan 0.000 0.445 136 K N 0.574 120.973 120.400 -0.001 0.000 2.288 136 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 136 K C 1.513 178.125 176.600 0.020 0.000 1.048 136 K CA 1.578 57.866 56.287 0.003 0.000 0.956 136 K CB -0.197 32.300 32.500 -0.005 0.000 0.746 136 K HN 0.661 nan 8.250 nan 0.000 0.461 137 T N -2.480 112.092 114.554 0.030 0.000 3.044 137 T HA 0.170 4.520 4.350 -0.000 0.000 0.260 137 T C 0.055 174.771 174.700 0.026 0.000 1.019 137 T CA -0.483 61.636 62.100 0.030 0.000 0.921 137 T CB 0.030 68.922 68.868 0.039 0.000 1.053 137 T HN 0.029 nan 8.240 nan 0.000 0.533 138 K N 1.530 121.947 120.400 0.027 0.000 3.419 138 K HA -0.126 4.193 4.320 -0.000 0.000 0.272 138 K C 0.780 177.396 176.600 0.026 0.000 0.973 138 K CA 0.084 56.386 56.287 0.026 0.000 0.749 138 K CB -1.817 30.695 32.500 0.019 0.000 1.403 138 K HN 0.667 nan 8.250 nan 0.000 0.456 139 G N 0.704 109.523 108.800 0.032 0.000 2.531 139 G HA2 0.415 4.375 3.960 -0.000 0.000 0.253 139 G HA3 0.415 4.375 3.960 -0.000 0.000 0.253 139 G C -0.433 174.487 174.900 0.034 0.000 1.439 139 G CA -0.215 44.906 45.100 0.035 0.000 1.056 139 G HN 0.212 nan 8.290 nan 0.000 0.555 140 E N -1.717 118.506 120.200 0.039 0.000 2.369 140 E HA 0.674 5.024 4.350 -0.000 0.000 0.270 140 E C -0.857 175.762 176.600 0.031 0.000 0.909 140 E CA -0.473 55.951 56.400 0.040 0.000 0.775 140 E CB 2.504 32.245 29.700 0.068 0.000 1.270 140 E HN 0.300 nan 8.360 nan 0.000 0.445 141 I N 1.306 121.895 120.570 0.032 0.000 2.533 141 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 141 I C -1.199 174.945 176.117 0.045 0.000 1.056 141 I CA -0.998 60.321 61.300 0.032 0.000 1.057 141 I CB 1.941 39.956 38.000 0.025 0.000 1.240 141 I HN 0.114 nan 8.210 nan 0.000 0.423 142 V N 5.731 125.679 119.914 0.058 0.000 2.443 142 V HA 0.402 4.522 4.120 -0.000 0.000 0.293 142 V C -0.372 175.765 176.094 0.072 0.000 1.021 142 V CA -0.803 61.540 62.300 0.073 0.000 0.848 142 V CB 1.690 33.576 31.823 0.105 0.000 0.998 142 V HN 0.631 nan 8.190 nan 0.000 0.424 143 N N 2.674 121.416 118.700 0.071 0.000 2.492 143 N HA 0.562 5.302 4.740 -0.000 0.000 0.289 143 N C -0.654 174.897 175.510 0.068 0.000 1.133 143 N CA -0.382 52.714 53.050 0.076 0.000 0.961 143 N CB 2.433 40.977 38.487 0.094 0.000 1.186 143 N HN 0.379 nan 8.380 nan 0.000 0.493 144 V N 1.006 120.958 119.914 0.065 0.000 2.293 144 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 144 V C 0.839 176.959 176.094 0.044 0.000 1.021 144 V CA -0.384 61.947 62.300 0.053 0.000 0.815 144 V CB 0.736 32.592 31.823 0.056 0.000 1.025 144 V HN 0.685 nan 8.190 nan 0.000 0.448 145 S N 3.538 119.254 115.700 0.026 0.000 2.389 145 S HA 0.715 5.185 4.470 -0.000 0.000 0.230 145 S C 0.300 174.877 174.600 -0.040 0.000 1.197 145 S CA 0.378 58.576 58.200 -0.004 0.000 1.092 145 S CB 1.287 64.487 63.200 -0.001 0.000 1.050 145 S HN 0.897 nan 8.310 nan 0.000 0.466 146 S N -1.432 114.224 115.700 -0.075 0.000 2.614 146 S HA 0.228 4.698 4.470 -0.000 0.000 0.280 146 S C 0.402 174.937 174.600 -0.109 0.000 1.111 146 S CA -0.127 58.013 58.200 -0.101 0.000 0.847 146 S CB 0.116 63.229 63.200 -0.146 0.000 1.079 146 S HN 0.781 nan 8.310 nan 0.000 0.452 147 I N 1.853 122.370 120.570 -0.087 0.000 2.916 147 I HA 0.132 4.302 4.170 -0.000 0.000 0.267 147 I C 1.749 177.775 176.117 -0.151 0.000 1.263 147 I CA 1.025 62.292 61.300 -0.056 0.000 1.471 147 I CB -0.330 37.675 38.000 0.009 0.000 1.089 147 I HN 0.406 nan 8.210 nan 0.000 0.468 148 V N 1.910 121.618 119.914 -0.343 0.000 3.026 148 V HA -0.120 4.000 4.120 -0.000 0.000 0.265 148 V C 2.637 178.511 176.094 -0.367 0.000 1.121 148 V CA 1.651 63.495 62.300 -0.760 0.000 1.142 148 V CB -0.425 31.150 31.823 -0.413 0.000 0.730 148 V HN 0.605 nan 8.190 nan 0.000 0.503 149 A N -0.820 121.883 122.820 -0.196 0.000 2.066 149 A HA 0.511 4.831 4.320 -0.000 0.000 0.218 149 A C 1.307 178.889 177.584 -0.003 0.000 1.157 149 A CA 1.275 53.254 52.037 -0.095 0.000 0.670 149 A CB -0.423 18.527 19.000 -0.083 0.000 0.804 149 A HN 1.304 nan 8.150 nan 0.000 0.453 150 G N -1.941 106.883 108.800 0.041 0.000 2.357 150 G HA2 0.238 4.198 3.960 -0.000 0.000 0.289 150 G HA3 0.238 4.198 3.960 -0.000 0.000 0.289 150 G C -2.502 172.444 174.900 0.077 0.000 1.302 150 G CA -0.017 45.136 45.100 0.087 0.000 0.936 150 G HN -0.060 nan 8.290 nan 0.000 0.513 151 P HA 0.092 nan 4.420 nan 0.000 0.241 151 P C 0.423 177.749 177.300 0.043 0.000 1.191 151 P CA 0.725 63.852 63.100 0.044 0.000 0.771 151 P CB 0.333 32.050 31.700 0.028 0.000 0.929 152 Q N 0.439 120.276 119.800 0.062 0.000 2.318 152 Q HA 0.538 4.878 4.340 -0.000 0.000 0.222 152 Q C 0.214 176.203 176.000 -0.018 0.000 1.003 152 Q CA -0.394 55.404 55.803 -0.008 0.000 0.936 152 Q CB 0.234 28.932 28.738 -0.067 0.000 1.204 152 Q HN 0.052 nan 8.270 nan 0.000 0.524 153 A N 0.990 123.735 122.820 -0.126 0.000 2.316 153 A HA 0.406 4.726 4.320 -0.000 0.000 0.284 153 A C -0.783 176.581 177.584 -0.368 0.000 1.115 153 A CA -0.318 51.641 52.037 -0.130 0.000 0.812 153 A CB 0.382 19.314 19.000 -0.113 0.000 1.064 153 A HN 0.767 nan 8.150 nan 0.000 0.489 154 H N 2.191 121.165 119.070 -0.160 0.000 2.511 154 H HA 0.112 4.668 4.556 -0.000 0.000 0.228 154 H C 1.041 176.082 175.328 -0.479 0.000 1.424 154 H CA 0.548 56.394 56.048 -0.337 0.000 1.321 154 H CB 0.683 30.279 29.762 -0.276 0.000 1.720 154 H HN 0.870 nan 8.280 nan 0.000 0.512 155 S N -0.304 115.230 115.700 -0.277 0.000 2.442 155 S HA -0.119 4.351 4.470 -0.000 0.000 0.236 155 S C 2.260 176.713 174.600 -0.245 0.000 1.007 155 S CA 1.031 59.099 58.200 -0.220 0.000 0.965 155 S CB -0.182 62.932 63.200 -0.144 0.000 0.773 155 S HN 0.536 nan 8.310 nan 0.000 0.504 156 G N 0.767 109.373 108.800 -0.324 0.000 2.443 156 G HA2 0.011 3.971 3.960 -0.000 0.000 0.219 156 G HA3 0.011 3.971 3.960 -0.000 0.000 0.219 156 G C 0.469 175.364 174.900 -0.009 0.000 1.131 156 G CA 0.629 45.649 45.100 -0.132 0.000 0.775 156 G HN 0.851 nan 8.290 nan 0.000 0.547 157 Y N -2.453 117.884 120.300 0.062 0.000 2.529 157 Y HA 0.439 4.989 4.550 -0.000 0.000 0.319 157 Y C -1.954 173.983 175.900 0.062 0.000 1.063 157 Y CA -2.905 55.236 58.100 0.068 0.000 1.178 157 Y CB 0.371 38.932 38.460 0.168 0.000 1.123 157 Y HN -0.084 nan 8.280 nan 0.000 0.625 158 P HA -0.245 nan 4.420 nan 0.000 0.216 158 P C 0.662 178.010 177.300 0.080 0.000 1.150 158 P CA 1.862 64.884 63.100 -0.131 0.000 0.843 158 P CB 0.253 31.768 31.700 -0.308 0.000 0.787 159 Y N -1.347 119.141 120.300 0.314 0.000 2.200 159 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 159 Y C 2.854 179.007 175.900 0.422 0.000 1.137 159 Y CA 0.429 58.808 58.100 0.464 0.000 1.163 159 Y CB -2.006 36.755 38.460 0.502 0.000 0.988 159 Y HN -0.045 nan 8.280 nan 0.000 0.518 160 Y N 0.626 121.159 120.300 0.389 0.000 2.200 160 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 160 Y C 2.427 178.433 175.900 0.177 0.000 1.137 160 Y CA 1.016 59.262 58.100 0.244 0.000 1.163 160 Y CB -0.770 37.848 38.460 0.263 0.000 0.988 160 Y HN 0.028 nan 8.280 nan 0.000 0.518 161 A N -0.727 122.164 122.820 0.118 0.000 1.877 161 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 161 A C 2.353 179.897 177.584 -0.067 0.000 1.186 161 A CA 1.862 53.867 52.037 -0.054 0.000 0.620 161 A CB -1.561 17.477 19.000 0.063 0.000 0.822 161 A HN 0.618 nan 8.150 nan 0.000 0.443 162 C N -1.069 118.279 119.300 0.079 0.000 2.446 162 C HA 0.197 4.657 4.460 -0.000 0.000 0.279 162 C C 3.242 178.215 174.990 -0.028 0.000 1.366 162 C CA 0.379 59.477 59.018 0.132 0.000 1.763 162 C CB -1.295 26.650 27.740 0.342 0.000 1.929 162 C HN 0.696 nan 8.230 nan 0.000 0.509 163 A N 0.767 123.371 122.820 -0.360 0.000 1.898 163 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 163 A C 2.163 179.462 177.584 -0.475 0.000 1.181 163 A CA 1.475 52.909 52.037 -1.005 0.000 0.620 163 A CB -0.309 18.109 19.000 -0.970 0.000 0.819 163 A HN 0.476 nan 8.150 nan 0.000 0.442 164 K N 0.014 120.208 120.400 -0.343 0.000 2.097 164 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 164 K C 2.222 178.743 176.600 -0.131 0.000 1.050 164 K CA 1.275 57.426 56.287 -0.228 0.000 0.938 164 K CB -0.819 31.490 32.500 -0.318 0.000 0.718 164 K HN 0.446 nan 8.250 nan 0.000 0.442 165 A N 1.449 124.193 122.820 -0.126 0.000 1.933 165 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 165 A C 2.406 179.960 177.584 -0.051 0.000 1.175 165 A CA 2.012 54.014 52.037 -0.058 0.000 0.628 165 A CB -0.541 18.442 19.000 -0.028 0.000 0.814 165 A HN 0.289 nan 8.150 nan 0.000 0.444 166 A N -0.384 122.344 122.820 -0.153 0.000 1.898 166 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 166 A C 2.179 179.784 177.584 0.036 0.000 1.181 166 A CA 1.369 53.251 52.037 -0.259 0.000 0.620 166 A CB -0.605 17.857 19.000 -0.896 0.000 0.819 166 A HN 0.504 nan 8.150 nan 0.000 0.442 167 L N -0.345 120.948 121.223 0.115 0.000 2.013 167 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 167 L C 1.989 179.018 176.870 0.265 0.000 1.073 167 L CA 2.246 57.293 54.840 0.344 0.000 0.753 167 L CB -0.599 41.573 42.059 0.188 0.000 0.890 167 L HN 0.378 nan 8.230 nan 0.000 0.432 168 D N -0.696 119.785 120.400 0.134 0.000 2.104 168 D HA -0.265 4.375 4.640 -0.000 0.000 0.194 168 D C 2.072 178.445 176.300 0.122 0.000 0.994 168 D CA 1.252 55.313 54.000 0.102 0.000 0.830 168 D CB -0.127 40.703 40.800 0.050 0.000 0.959 168 D HN 0.289 nan 8.370 nan 0.000 0.452 169 Q N -0.709 119.175 119.800 0.140 0.000 2.230 169 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 169 Q C 1.798 177.922 176.000 0.205 0.000 0.963 169 Q CA 0.905 56.792 55.803 0.139 0.000 0.866 169 Q CB -0.431 28.381 28.738 0.125 0.000 0.931 169 Q HN 0.381 nan 8.270 nan 0.000 0.452 170 Y N -0.115 120.286 120.300 0.168 0.000 2.263 170 Y HA -0.095 4.455 4.550 -0.000 0.000 0.292 170 Y C 2.005 177.962 175.900 0.094 0.000 1.130 170 Y CA 1.908 60.112 58.100 0.173 0.000 1.179 170 Y CB -0.345 38.272 38.460 0.263 0.000 0.998 170 Y HN 0.107 nan 8.280 nan 0.000 0.532 171 T N 0.512 115.137 114.554 0.118 0.000 2.746 171 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 171 T C 1.976 176.651 174.700 -0.042 0.000 1.039 171 T CA 1.751 63.859 62.100 0.013 0.000 1.142 171 T CB -0.135 68.771 68.868 0.063 0.000 0.866 171 T HN 0.317 nan 8.240 nan 0.000 0.444 172 R N -0.032 120.465 120.500 -0.005 0.000 2.075 172 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 172 R C 2.823 179.094 176.300 -0.049 0.000 1.126 172 R CA 1.309 57.397 56.100 -0.019 0.000 0.963 172 R CB -0.738 29.567 30.300 0.008 0.000 0.858 172 R HN 0.379 nan 8.270 nan 0.000 0.435 173 C N 0.097 119.363 119.300 -0.056 0.000 2.436 173 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 173 C C 3.026 177.927 174.990 -0.149 0.000 1.241 173 C CA 1.655 60.627 59.018 -0.076 0.000 1.721 173 C CB -1.054 26.665 27.740 -0.034 0.000 2.043 173 C HN 0.651 nan 8.230 nan 0.000 0.472 174 T N -0.068 114.304 114.554 -0.303 0.000 2.915 174 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 174 T C 1.784 176.394 174.700 -0.150 0.000 1.071 174 T CA 1.462 63.386 62.100 -0.294 0.000 1.132 174 T CB -0.350 68.207 68.868 -0.518 0.000 0.878 174 T HN 0.519 nan 8.240 nan 0.000 0.479 175 A N 1.903 124.650 122.820 -0.122 0.000 1.873 175 A HA 0.138 4.458 4.320 -0.000 0.000 0.215 175 A C 2.350 179.896 177.584 -0.063 0.000 1.186 175 A CA 1.104 53.096 52.037 -0.074 0.000 0.616 175 A CB -0.586 18.378 19.000 -0.060 0.000 0.823 175 A HN 0.464 nan 8.150 nan 0.000 0.442 176 I N 0.326 120.858 120.570 -0.063 0.000 2.439 176 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 176 I C 2.031 178.115 176.117 -0.055 0.000 1.139 176 I CA 1.866 63.133 61.300 -0.056 0.000 1.438 176 I CB -1.150 36.822 38.000 -0.045 0.000 1.085 176 I HN 0.420 nan 8.210 nan 0.000 0.427 177 D N 0.759 121.131 120.400 -0.047 0.000 2.137 177 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 177 D C 2.214 178.518 176.300 0.007 0.000 0.970 177 D CA 1.018 55.006 54.000 -0.020 0.000 0.837 177 D CB 0.075 40.873 40.800 -0.002 0.000 0.981 177 D HN 0.245 nan 8.370 nan 0.000 0.475 178 L N 0.032 121.265 121.223 0.017 0.000 2.418 178 L HA 0.069 4.409 4.340 -0.000 0.000 0.218 178 L C 2.101 178.985 176.870 0.022 0.000 1.125 178 L CA 0.027 54.919 54.840 0.087 0.000 0.835 178 L CB -0.146 41.940 42.059 0.046 0.000 0.953 178 L HN 0.101 nan 8.230 nan 0.000 0.454 179 I N 0.254 120.799 120.570 -0.041 0.000 2.614 179 I HA -0.241 3.929 4.170 -0.000 0.000 0.258 179 I C 2.381 178.435 176.117 -0.106 0.000 1.189 179 I CA 1.417 62.684 61.300 -0.054 0.000 1.462 179 I CB -0.259 37.707 38.000 -0.056 0.000 1.092 179 I HN 0.266 nan 8.210 nan 0.000 0.442 180 Q N -0.554 119.118 119.800 -0.213 0.000 2.170 180 Q HA -0.211 4.129 4.340 -0.000 0.000 0.203 180 Q C 0.946 176.695 176.000 -0.418 0.000 0.976 180 Q CA 1.795 57.379 55.803 -0.364 0.000 0.858 180 Q CB -0.222 28.167 28.738 -0.582 0.000 0.907 180 Q HN 0.693 nan 8.270 nan 0.000 0.433 181 H N -1.790 117.270 119.070 -0.016 0.000 2.505 181 H HA 0.299 4.855 4.556 -0.000 0.000 0.289 181 H C 0.805 176.125 175.328 -0.012 0.000 1.052 181 H CA 0.278 56.318 56.048 -0.014 0.000 1.156 181 H CB 0.686 30.438 29.762 -0.017 0.000 1.507 181 H HN 0.377 nan 8.280 nan 0.000 0.548 182 G N 0.870 109.689 108.800 0.032 0.000 2.159 182 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 182 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 182 G C 0.250 175.168 174.900 0.029 0.000 0.977 182 G CA 0.316 45.431 45.100 0.026 0.000 0.652 182 G HN 0.545 nan 8.290 nan 0.000 0.531 183 V N -1.907 118.029 119.914 0.037 0.000 2.435 183 V HA 0.865 4.985 4.120 -0.000 0.000 0.290 183 V C 0.289 176.389 176.094 0.010 0.000 1.030 183 V CA -1.458 60.859 62.300 0.028 0.000 0.881 183 V CB 1.397 33.243 31.823 0.038 0.000 0.983 183 V HN 0.333 nan 8.190 nan 0.000 0.445 184 R N 3.387 123.891 120.500 0.007 0.000 2.404 184 R HA 0.788 5.128 4.340 -0.000 0.000 0.291 184 R C -1.266 175.033 176.300 -0.002 0.000 1.025 184 R CA -0.648 55.449 56.100 -0.005 0.000 0.991 184 R CB 2.043 32.339 30.300 -0.007 0.000 1.053 184 R HN 0.716 nan 8.270 nan 0.000 0.479 185 V N 3.460 123.365 119.914 -0.014 0.000 2.483 185 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 185 V C -0.348 175.743 176.094 -0.006 0.000 1.027 185 V CA -0.847 61.447 62.300 -0.011 0.000 0.855 185 V CB 1.611 33.413 31.823 -0.037 0.000 0.995 185 V HN 0.812 nan 8.190 nan 0.000 0.424 186 N N 1.709 120.417 118.700 0.014 0.000 3.157 186 N HA 0.692 5.432 4.740 -0.000 0.000 0.291 186 N C -1.041 174.495 175.510 0.043 0.000 1.515 186 N CA -0.480 52.585 53.050 0.024 0.000 0.807 186 N CB 2.327 40.829 38.487 0.026 0.000 1.672 186 N HN 0.653 nan 8.380 nan 0.000 0.592 187 S N -0.553 115.177 115.700 0.050 0.000 2.625 187 S HA 0.690 5.160 4.470 -0.000 0.000 0.271 187 S C -1.930 172.704 174.600 0.056 0.000 1.161 187 S CA -0.476 57.757 58.200 0.056 0.000 0.820 187 S CB 1.126 64.359 63.200 0.055 0.000 1.137 187 S HN 0.177 nan 8.310 nan 0.000 0.470 188 V N 2.222 122.166 119.914 0.051 0.000 2.638 188 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 188 V C -0.589 175.518 176.094 0.022 0.000 1.052 188 V CA -0.677 61.647 62.300 0.041 0.000 0.885 188 V CB 1.882 33.731 31.823 0.044 0.000 0.999 188 V HN 0.823 nan 8.190 nan 0.000 0.424 189 S N 6.140 121.846 115.700 0.010 0.000 2.505 189 S HA 0.467 4.937 4.470 -0.000 0.000 0.280 189 S C -2.593 171.995 174.600 -0.020 0.000 1.197 189 S CA -0.999 57.195 58.200 -0.009 0.000 1.138 189 S CB 1.037 64.232 63.200 -0.009 0.000 1.010 189 S HN 0.551 nan 8.310 nan 0.000 0.480 190 P HA 0.313 nan 4.420 nan 0.000 0.274 190 P C 0.628 177.893 177.300 -0.057 0.000 1.237 190 P CA -0.144 62.928 63.100 -0.047 0.000 0.793 190 P CB 0.664 32.326 31.700 -0.063 0.000 0.977 191 G N 0.342 109.111 108.800 -0.052 0.000 2.882 191 G HA2 0.521 4.481 3.960 -0.000 0.000 0.164 191 G HA3 0.521 4.481 3.960 -0.000 0.000 0.164 191 G C -0.687 174.178 174.900 -0.057 0.000 1.429 191 G CA -0.474 44.603 45.100 -0.037 0.000 1.059 191 G HN 0.600 nan 8.290 nan 0.000 0.581 192 A N -1.047 121.757 122.820 -0.026 0.000 2.450 192 A HA 0.525 4.845 4.320 -0.000 0.000 0.255 192 A C -0.502 177.038 177.584 -0.073 0.000 1.096 192 A CA -0.000 52.032 52.037 -0.009 0.000 0.778 192 A CB 0.262 19.313 19.000 0.085 0.000 1.031 192 A HN 0.847 nan 8.150 nan 0.000 0.494 193 V N 2.080 121.910 119.914 -0.140 0.000 2.577 193 V HA 0.531 4.651 4.120 -0.000 0.000 0.303 193 V C 0.494 176.294 176.094 -0.490 0.000 1.042 193 V CA -0.375 61.789 62.300 -0.227 0.000 0.872 193 V CB 1.562 33.289 31.823 -0.160 0.000 0.998 193 V HN 1.182 nan 8.190 nan 0.000 0.423 194 A N 3.943 126.347 122.820 -0.693 0.000 2.655 194 A HA 0.573 4.893 4.320 -0.000 0.000 0.297 194 A C 0.787 178.089 177.584 -0.470 0.000 1.461 194 A CA 0.666 52.007 52.037 -1.159 0.000 1.146 194 A CB -0.572 18.000 19.000 -0.713 0.000 1.108 194 A HN 1.084 nan 8.150 nan 0.000 0.550 195 T N -1.241 113.153 114.554 -0.266 0.000 2.555 195 T HA 0.603 4.953 4.350 -0.000 0.000 0.234 195 T C 1.055 175.839 174.700 0.141 0.000 0.837 195 T CA 0.318 62.413 62.100 -0.008 0.000 1.163 195 T CB 0.829 69.721 68.868 0.039 0.000 1.556 195 T HN 0.607 nan 8.240 nan 0.000 0.520 196 G N -0.732 108.157 108.800 0.148 0.000 3.284 196 G HA2 0.237 4.197 3.960 -0.000 0.000 0.236 196 G HA3 0.237 4.197 3.960 -0.000 0.000 0.236 196 G C 0.764 175.757 174.900 0.155 0.000 1.158 196 G CA -0.323 44.859 45.100 0.137 0.000 0.774 196 G HN 0.507 nan 8.290 nan 0.000 0.545 197 F N 1.177 121.175 119.950 0.080 0.000 2.065 197 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 197 F C 2.514 178.327 175.800 0.020 0.000 1.112 197 F CA 1.629 59.657 58.000 0.047 0.000 1.212 197 F CB 0.209 39.252 39.000 0.071 0.000 0.975 197 F HN 0.079 nan 8.300 nan 0.000 0.476 198 M N 0.112 119.855 119.600 0.238 0.000 2.319 198 M HA 0.000 4.480 4.480 -0.000 0.000 0.265 198 M C 2.540 178.803 176.300 -0.061 0.000 1.068 198 M CA 1.243 56.556 55.300 0.023 0.000 1.118 198 M CB -2.263 30.313 32.600 -0.039 0.000 1.395 198 M HN 0.279 nan 8.290 nan 0.000 0.435 199 G N -0.071 108.727 108.800 -0.003 0.000 2.418 199 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.217 199 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.217 199 G C 1.607 176.460 174.900 -0.078 0.000 1.158 199 G CA 1.030 46.115 45.100 -0.025 0.000 0.771 199 G HN 0.538 nan 8.290 nan 0.000 0.545 200 A N 0.258 123.003 122.820 -0.125 0.000 2.070 200 A HA 0.159 4.479 4.320 -0.000 0.000 0.220 200 A C 2.302 179.756 177.584 -0.216 0.000 1.159 200 A CA 1.308 53.242 52.037 -0.172 0.000 0.656 200 A CB -0.283 18.580 19.000 -0.229 0.000 0.800 200 A HN 0.406 nan 8.150 nan 0.000 0.453 201 M N -1.779 117.669 119.600 -0.253 0.000 2.595 201 M HA 0.144 4.624 4.480 -0.000 0.000 0.248 201 M C 1.372 177.589 176.300 -0.138 0.000 1.119 201 M CA 0.929 56.089 55.300 -0.234 0.000 1.079 201 M CB 0.352 32.787 32.600 -0.275 0.000 1.472 201 M HN 0.625 nan 8.290 nan 0.000 0.501 202 G N 0.638 109.373 108.800 -0.108 0.000 2.205 202 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.180 202 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.180 202 G C -0.052 174.812 174.900 -0.060 0.000 1.004 202 G CA -0.657 44.400 45.100 -0.072 0.000 0.670 202 G HN 0.296 nan 8.290 nan 0.000 0.496 203 L N 1.825 123.008 121.223 -0.067 0.000 2.331 203 L HA 0.378 4.718 4.340 -0.000 0.000 0.278 203 L C -1.741 175.106 176.870 -0.039 0.000 1.106 203 L CA -1.754 53.052 54.840 -0.057 0.000 0.824 203 L CB 1.036 43.049 42.059 -0.077 0.000 1.142 203 L HN -0.074 nan 8.230 nan 0.000 0.443 204 P HA 0.005 nan 4.420 nan 0.000 0.269 204 P C 0.564 177.858 177.300 -0.009 0.000 1.215 204 P CA -0.232 62.857 63.100 -0.017 0.000 0.780 204 P CB 0.691 32.381 31.700 -0.017 0.000 0.898 205 E N 0.909 121.113 120.200 0.007 0.000 2.114 205 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 205 E C 1.405 178.019 176.600 0.023 0.000 1.008 205 E CA 2.289 58.705 56.400 0.026 0.000 0.810 205 E CB -0.232 29.487 29.700 0.032 0.000 0.739 205 E HN 0.628 nan 8.360 nan 0.000 0.456 206 T N -1.352 113.209 114.554 0.011 0.000 2.759 206 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 206 T C 1.942 176.640 174.700 -0.004 0.000 1.042 206 T CA 1.369 63.474 62.100 0.009 0.000 1.140 206 T CB -0.360 68.510 68.868 0.003 0.000 0.864 206 T HN 0.238 nan 8.240 nan 0.000 0.455 207 A N 2.093 124.899 122.820 -0.023 0.000 1.898 207 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 207 A C 2.766 180.300 177.584 -0.084 0.000 1.183 207 A CA 1.903 53.911 52.037 -0.048 0.000 0.622 207 A CB -1.052 17.916 19.000 -0.054 0.000 0.824 207 A HN 0.721 nan 8.150 nan 0.000 0.444 208 S N 0.367 116.012 115.700 -0.090 0.000 2.382 208 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 208 S C 1.448 175.949 174.600 -0.165 0.000 1.027 208 S CA 1.625 59.702 58.200 -0.205 0.000 0.991 208 S CB -0.551 62.597 63.200 -0.086 0.000 0.823 208 S HN 0.464 nan 8.310 nan 0.000 0.469 209 D N 1.629 122.044 120.400 0.025 0.000 2.117 209 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 209 D C 1.940 178.291 176.300 0.085 0.000 0.987 209 D CA 1.232 55.302 54.000 0.117 0.000 0.829 209 D CB -0.361 40.496 40.800 0.095 0.000 0.961 209 D HN 0.533 nan 8.370 nan 0.000 0.460 210 K N 0.326 120.743 120.400 0.029 0.000 2.063 210 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 210 K C 2.217 178.852 176.600 0.058 0.000 1.048 210 K CA 0.603 56.913 56.287 0.038 0.000 0.928 210 K CB -0.198 32.299 32.500 -0.005 0.000 0.713 210 K HN 0.109 nan 8.250 nan 0.000 0.442 211 L N 0.095 121.298 121.223 -0.033 0.000 1.994 211 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 211 L C 2.045 178.960 176.870 0.076 0.000 1.071 211 L CA 1.579 56.396 54.840 -0.038 0.000 0.745 211 L CB -0.381 41.538 42.059 -0.233 0.000 0.892 211 L HN 0.344 nan 8.230 nan 0.000 0.431 212 Y N -1.132 119.232 120.300 0.108 0.000 2.274 212 Y HA -0.289 4.261 4.550 -0.000 0.000 0.290 212 Y C 3.082 179.034 175.900 0.087 0.000 1.145 212 Y CA 1.184 59.337 58.100 0.088 0.000 1.203 212 Y CB -0.225 38.275 38.460 0.067 0.000 0.984 212 Y HN 0.286 nan 8.280 nan 0.000 0.533 213 S N -0.061 115.788 115.700 0.249 0.000 2.387 213 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 213 S C 1.839 176.538 174.600 0.164 0.000 1.026 213 S CA 0.997 59.303 58.200 0.176 0.000 0.972 213 S CB -0.582 62.707 63.200 0.147 0.000 0.814 213 S HN 0.487 nan 8.310 nan 0.000 0.477 214 F N 3.106 123.089 119.950 0.055 0.000 2.084 214 F HA -0.006 4.521 4.527 -0.000 0.000 0.296 214 F C 1.904 177.727 175.800 0.040 0.000 1.111 214 F CA 1.871 59.893 58.000 0.035 0.000 1.224 214 F CB -0.372 38.639 39.000 0.017 0.000 0.991 214 F HN 0.345 nan 8.300 nan 0.000 0.471 215 I N -1.281 119.289 120.570 -0.000 0.000 2.394 215 I HA 0.014 4.184 4.170 -0.000 0.000 0.251 215 I C 2.317 178.369 176.117 -0.107 0.000 1.136 215 I CA 1.506 62.741 61.300 -0.107 0.000 1.425 215 I CB -1.629 36.425 38.000 0.090 0.000 1.079 215 I HN 0.179 nan 8.210 nan 0.000 0.425 216 G N 1.215 110.005 108.800 -0.018 0.000 2.509 216 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 216 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 216 G C 1.617 176.488 174.900 -0.048 0.000 1.124 216 G CA 0.865 45.958 45.100 -0.010 0.000 0.776 216 G HN 0.611 nan 8.290 nan 0.000 0.547 217 S N -0.889 114.745 115.700 -0.110 0.000 2.523 217 S HA 0.332 4.802 4.470 -0.000 0.000 0.217 217 S C 0.751 175.242 174.600 -0.181 0.000 0.996 217 S CA -0.528 57.605 58.200 -0.112 0.000 0.921 217 S CB 0.523 63.676 63.200 -0.078 0.000 0.829 217 S HN 0.027 nan 8.310 nan 0.000 0.495 218 R N 2.673 123.004 120.500 -0.282 0.000 2.215 218 R HA 0.299 4.639 4.340 -0.000 0.000 0.336 218 R C 1.013 177.208 176.300 -0.174 0.000 0.996 218 R CA -0.253 55.677 56.100 -0.283 0.000 0.847 218 R CB 1.151 31.159 30.300 -0.487 0.000 1.127 218 R HN 0.615 nan 8.270 nan 0.000 0.465 219 K N 2.010 122.338 120.400 -0.119 0.000 2.211 219 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 219 K C 1.093 177.646 176.600 -0.079 0.000 1.047 219 K CA 1.521 57.757 56.287 -0.085 0.000 0.935 219 K CB 0.237 32.700 32.500 -0.062 0.000 0.728 219 K HN 0.426 nan 8.250 nan 0.000 0.452 220 E N 0.955 121.104 120.200 -0.086 0.000 2.427 220 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 220 E C 1.233 177.797 176.600 -0.060 0.000 1.028 220 E CA 0.795 57.154 56.400 -0.067 0.000 0.864 220 E CB -0.343 29.314 29.700 -0.071 0.000 0.813 220 E HN 0.456 nan 8.360 nan 0.000 0.514 221 C N 0.569 119.819 119.300 -0.083 0.000 2.543 221 C HA 0.377 4.837 4.460 -0.000 0.000 0.289 221 C C 1.314 176.273 174.990 -0.051 0.000 1.368 221 C CA -0.055 58.927 59.018 -0.059 0.000 1.778 221 C CB 0.147 27.828 27.740 -0.098 0.000 2.155 221 C HN 0.287 nan 8.230 nan 0.000 0.529 222 I N 0.719 121.242 120.570 -0.080 0.000 2.583 222 I HA 0.213 4.383 4.170 -0.000 0.000 0.276 222 I C -2.082 173.976 176.117 -0.097 0.000 1.089 222 I CA -1.352 59.896 61.300 -0.087 0.000 1.103 222 I CB 1.646 39.583 38.000 -0.105 0.000 1.209 222 I HN -0.033 nan 8.210 nan 0.000 0.484 223 P HA -0.217 nan 4.420 nan 0.000 0.217 223 P C 1.760 179.016 177.300 -0.073 0.000 1.151 223 P CA 1.049 64.109 63.100 -0.066 0.000 0.849 223 P CB 0.439 32.109 31.700 -0.051 0.000 0.787 224 V N -1.265 118.582 119.914 -0.111 0.000 2.867 224 V HA -0.080 4.040 4.120 -0.000 0.000 0.260 224 V C 1.601 177.650 176.094 -0.076 0.000 1.099 224 V CA 2.225 64.453 62.300 -0.120 0.000 1.122 224 V CB -1.366 30.319 31.823 -0.230 0.000 0.708 224 V HN 0.459 nan 8.190 nan 0.000 0.490 225 G N -0.220 108.530 108.800 -0.084 0.000 2.176 225 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 225 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 225 G C 0.212 175.158 174.900 0.077 0.000 0.986 225 G CA 0.262 45.364 45.100 0.003 0.000 0.643 225 G HN 1.319 nan 8.290 nan 0.000 0.522 226 H N -2.359 116.693 119.070 -0.030 0.000 3.068 226 H HA 0.540 5.096 4.556 -0.000 0.000 0.342 226 H C -0.270 175.045 175.328 -0.023 0.000 1.284 226 H CA -0.281 55.752 56.048 -0.024 0.000 1.181 226 H CB 0.868 30.615 29.762 -0.024 0.000 1.898 226 H HN 0.605 nan 8.280 nan 0.000 0.540 227 C N 2.053 121.398 119.300 0.074 0.000 2.652 227 C HA 0.541 5.001 4.460 -0.000 0.000 0.412 227 C C 1.625 176.636 174.990 0.034 0.000 1.294 227 C CA 0.885 59.911 59.018 0.014 0.000 2.127 227 C CB -0.685 27.089 27.740 0.056 0.000 2.691 227 C HN 0.888 nan 8.230 nan 0.000 0.615 228 G N 5.128 113.897 108.800 -0.051 0.000 2.484 228 G HA2 0.341 4.301 3.960 -0.000 0.000 0.235 228 G HA3 0.341 4.301 3.960 -0.000 0.000 0.235 228 G C -0.582 174.291 174.900 -0.044 0.000 1.282 228 G CA -0.157 44.925 45.100 -0.031 0.000 0.857 228 G HN 0.811 nan 8.290 nan 0.000 0.571 229 K N 2.472 122.868 120.400 -0.005 0.000 2.203 229 K HA 0.298 4.618 4.320 -0.000 0.000 0.251 229 K C -1.782 174.789 176.600 -0.047 0.000 0.944 229 K CA -2.174 54.089 56.287 -0.041 0.000 0.829 229 K CB 2.224 34.711 32.500 -0.022 0.000 1.125 229 K HN 0.062 nan 8.250 nan 0.000 0.430 230 P HA -0.221 nan 4.420 nan 0.000 0.216 230 P C 1.081 178.360 177.300 -0.037 0.000 1.154 230 P CA 1.346 64.419 63.100 -0.044 0.000 0.865 230 P CB 0.402 32.081 31.700 -0.035 0.000 0.789 231 E N -0.077 120.101 120.200 -0.037 0.000 2.153 231 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 231 E C 1.804 178.381 176.600 -0.038 0.000 0.988 231 E CA 1.029 57.404 56.400 -0.041 0.000 0.811 231 E CB -0.235 29.440 29.700 -0.041 0.000 0.746 231 E HN 0.307 nan 8.360 nan 0.000 0.466 232 E N -0.030 120.155 120.200 -0.025 0.000 2.110 232 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 232 E C 1.970 178.558 176.600 -0.020 0.000 0.988 232 E CA 0.876 57.268 56.400 -0.014 0.000 0.804 232 E CB 0.068 29.778 29.700 0.016 0.000 0.745 232 E HN 0.363 nan 8.360 nan 0.000 0.458 233 I N 0.644 121.200 120.570 -0.023 0.000 2.480 233 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 233 I C 2.450 178.555 176.117 -0.019 0.000 1.124 233 I CA 0.698 61.988 61.300 -0.018 0.000 1.444 233 I CB -1.356 36.631 38.000 -0.021 0.000 1.098 233 I HN -0.016 nan 8.210 nan 0.000 0.428 234 A N 1.339 124.136 122.820 -0.037 0.000 1.908 234 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 234 A C 2.135 179.659 177.584 -0.099 0.000 1.181 234 A CA 2.165 54.159 52.037 -0.072 0.000 0.627 234 A CB -1.215 17.733 19.000 -0.088 0.000 0.818 234 A HN 0.514 nan 8.150 nan 0.000 0.445 235 N N -0.737 117.922 118.700 -0.068 0.000 2.149 235 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 235 N C 1.642 177.162 175.510 0.015 0.000 1.019 235 N CA 1.451 54.473 53.050 -0.048 0.000 0.857 235 N CB -0.266 38.198 38.487 -0.039 0.000 0.997 235 N HN 0.630 nan 8.380 nan 0.000 0.426 236 I N 0.269 120.856 120.570 0.028 0.000 2.500 236 I HA -0.034 4.136 4.170 -0.000 0.000 0.252 236 I C 1.609 177.812 176.117 0.143 0.000 1.142 236 I CA 0.931 62.295 61.300 0.107 0.000 1.451 236 I CB -0.018 38.020 38.000 0.064 0.000 1.093 236 I HN 0.104 nan 8.210 nan 0.000 0.430 237 I N -0.261 120.347 120.570 0.063 0.000 2.179 237 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 237 I C 2.461 178.620 176.117 0.070 0.000 1.088 237 I CA 1.258 62.603 61.300 0.074 0.000 1.357 237 I CB -0.394 37.638 38.000 0.054 0.000 1.051 237 I HN 0.086 nan 8.210 nan 0.000 0.409 238 V N 0.764 120.620 119.914 -0.095 0.000 2.343 238 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 238 V C 2.293 178.501 176.094 0.191 0.000 1.051 238 V CA 2.019 64.199 62.300 -0.200 0.000 1.036 238 V CB -0.732 30.841 31.823 -0.417 0.000 0.654 238 V HN 0.385 nan 8.190 nan 0.000 0.451 239 F N 0.457 120.444 119.950 0.061 0.000 2.126 239 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 239 F C 1.983 177.859 175.800 0.126 0.000 1.096 239 F CA 1.690 59.749 58.000 0.097 0.000 1.255 239 F CB -0.294 38.734 39.000 0.047 0.000 0.997 239 F HN 0.039 nan 8.300 nan 0.000 0.479 240 L N -0.250 120.996 121.223 0.039 0.000 2.376 240 L HA -0.062 4.278 4.340 -0.000 0.000 0.219 240 L C 2.381 179.262 176.870 0.019 0.000 1.133 240 L CA 0.830 55.638 54.840 -0.053 0.000 0.816 240 L CB -0.772 41.332 42.059 0.075 0.000 0.933 240 L HN 0.264 nan 8.230 nan 0.000 0.449 241 A N -1.833 121.088 122.820 0.169 0.000 2.251 241 A HA -0.049 4.271 4.320 -0.000 0.000 0.209 241 A C 0.702 178.522 177.584 0.393 0.000 1.187 241 A CA 0.143 52.364 52.037 0.307 0.000 0.823 241 A CB -0.134 19.151 19.000 0.475 0.000 0.846 241 A HN 0.172 nan 8.150 nan 0.000 0.486 242 D N 0.254 120.779 120.400 0.209 0.000 2.479 242 D HA 0.171 4.811 4.640 -0.000 0.000 0.218 242 D C 1.135 177.357 176.300 -0.131 0.000 1.131 242 D CA -0.366 53.626 54.000 -0.013 0.000 0.916 242 D CB 0.253 41.022 40.800 -0.051 0.000 1.022 242 D HN 0.033 nan 8.370 nan 0.000 0.515 243 R N 2.653 123.101 120.500 -0.087 0.000 2.140 243 R HA -0.239 4.101 4.340 -0.000 0.000 0.250 243 R C 1.464 177.706 176.300 -0.097 0.000 1.150 243 R CA 1.303 57.356 56.100 -0.079 0.000 0.966 243 R CB -0.526 29.743 30.300 -0.051 0.000 0.869 243 R HN 0.474 nan 8.270 nan 0.000 0.445 244 N N 0.035 118.666 118.700 -0.116 0.000 2.272 244 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 244 N C 1.218 176.684 175.510 -0.073 0.000 1.014 244 N CA 1.141 54.136 53.050 -0.092 0.000 0.870 244 N CB 0.049 38.471 38.487 -0.107 0.000 0.975 244 N HN 0.062 nan 8.380 nan 0.000 0.433 245 L N -1.117 120.038 121.223 -0.113 0.000 2.467 245 L HA 0.245 4.585 4.340 -0.000 0.000 0.213 245 L C 1.441 178.206 176.870 -0.175 0.000 1.053 245 L CA 0.855 55.650 54.840 -0.076 0.000 0.847 245 L CB -0.399 41.667 42.059 0.012 0.000 1.075 245 L HN 0.241 nan 8.230 nan 0.000 0.479 246 S N -2.111 113.361 115.700 -0.380 0.000 2.602 246 S HA 0.043 4.513 4.470 -0.000 0.000 0.240 246 S C 1.694 176.226 174.600 -0.114 0.000 0.992 246 S CA 0.245 58.235 58.200 -0.349 0.000 0.971 246 S CB -0.246 62.514 63.200 -0.733 0.000 0.855 246 S HN 0.313 nan 8.310 nan 0.000 0.481 247 S N 0.941 116.610 115.700 -0.051 0.000 2.413 247 S HA -0.258 4.212 4.470 -0.000 0.000 0.237 247 S C 1.314 175.978 174.600 0.108 0.000 1.044 247 S CA 1.113 59.324 58.200 0.018 0.000 1.024 247 S CB -0.948 62.268 63.200 0.027 0.000 0.829 247 S HN 0.626 nan 8.310 nan 0.000 0.475 248 Y N 1.651 121.932 120.300 -0.030 0.000 2.490 248 Y HA 0.487 5.037 4.550 -0.000 0.000 0.281 248 Y C 0.413 176.311 175.900 -0.003 0.000 1.174 248 Y CA -1.499 56.594 58.100 -0.011 0.000 1.295 248 Y CB -0.061 38.400 38.460 0.002 0.000 1.062 248 Y HN 0.251 nan 8.280 nan 0.000 0.522 249 I N 2.364 122.938 120.570 0.006 0.000 2.325 249 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 249 I C -0.754 175.324 176.117 -0.065 0.000 1.019 249 I CA -0.226 61.053 61.300 -0.035 0.000 1.302 249 I CB 0.757 38.770 38.000 0.022 0.000 1.401 249 I HN -0.158 nan 8.210 nan 0.000 0.485 250 I N 4.964 125.477 120.570 -0.096 0.000 2.569 250 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 250 I C 0.810 176.891 176.117 -0.060 0.000 1.088 250 I CA -0.462 60.790 61.300 -0.080 0.000 1.047 250 I CB 1.412 39.345 38.000 -0.113 0.000 1.237 250 I HN 0.828 nan 8.210 nan 0.000 0.421 251 G N 5.040 113.816 108.800 -0.039 0.000 2.273 251 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.280 251 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.280 251 G C 0.074 174.967 174.900 -0.012 0.000 1.047 251 G CA 0.007 45.090 45.100 -0.028 0.000 0.869 251 G HN 0.560 nan 8.290 nan 0.000 0.502 252 Q N -0.635 119.164 119.800 -0.001 0.000 2.348 252 Q HA 0.693 5.033 4.340 -0.000 0.000 0.271 252 Q C -0.490 175.526 176.000 0.028 0.000 1.067 252 Q CA -0.591 55.219 55.803 0.012 0.000 0.839 252 Q CB 2.103 30.850 28.738 0.015 0.000 1.354 252 Q HN 0.290 nan 8.270 nan 0.000 0.447 253 S N 2.183 117.902 115.700 0.031 0.000 2.669 253 S HA 0.372 4.842 4.470 -0.000 0.000 0.315 253 S C -0.404 174.217 174.600 0.036 0.000 1.106 253 S CA -0.688 57.534 58.200 0.036 0.000 1.107 253 S CB 0.251 63.470 63.200 0.032 0.000 0.990 253 S HN 0.561 nan 8.310 nan 0.000 0.471 254 I N 6.389 126.988 120.570 0.047 0.000 2.416 254 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 254 I C -0.624 175.509 176.117 0.027 0.000 1.051 254 I CA -0.126 61.199 61.300 0.042 0.000 1.375 254 I CB 0.936 38.974 38.000 0.064 0.000 1.407 254 I HN 0.290 nan 8.210 nan 0.000 0.516 255 V N 8.222 128.146 119.914 0.016 0.000 2.470 255 V HA 0.339 4.459 4.120 -0.000 0.000 0.276 255 V C 0.817 176.910 176.094 -0.003 0.000 1.040 255 V CA -0.207 62.096 62.300 0.005 0.000 1.008 255 V CB 0.666 32.492 31.823 0.005 0.000 0.990 255 V HN 0.887 nan 8.190 nan 0.000 0.477 256 A N 4.203 127.017 122.820 -0.010 0.000 2.709 256 A HA 0.641 4.961 4.320 -0.000 0.000 0.332 256 A C 0.042 177.607 177.584 -0.032 0.000 1.241 256 A CA -0.511 51.514 52.037 -0.020 0.000 0.782 256 A CB 0.230 19.220 19.000 -0.017 0.000 1.109 256 A HN 0.873 nan 8.150 nan 0.000 0.472 257 D N 0.769 121.147 120.400 -0.036 0.000 2.620 257 D HA 0.256 4.896 4.640 -0.000 0.000 0.260 257 D C 0.966 177.227 176.300 -0.066 0.000 1.367 257 D CA 0.370 54.344 54.000 -0.043 0.000 0.805 257 D CB -0.337 40.452 40.800 -0.020 0.000 1.096 257 D HN 1.100 nan 8.370 nan 0.000 0.488 258 G N 0.276 109.023 108.800 -0.088 0.000 2.200 258 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.267 258 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.267 258 G C 1.252 176.099 174.900 -0.088 0.000 0.993 258 G CA 0.731 45.755 45.100 -0.127 0.000 0.701 258 G HN 1.511 nan 8.290 nan 0.000 0.524 259 G N -1.995 106.772 108.800 -0.055 0.000 2.157 259 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.239 259 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.239 259 G C 1.417 176.301 174.900 -0.027 0.000 0.982 259 G CA 1.245 46.323 45.100 -0.037 0.000 0.650 259 G HN 1.455 nan 8.290 nan 0.000 0.527 260 S N 0.434 116.119 115.700 -0.024 0.000 2.359 260 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 260 S C 2.631 177.237 174.600 0.010 0.000 1.039 260 S CA 2.828 61.024 58.200 -0.006 0.000 1.042 260 S CB -0.647 62.559 63.200 0.010 0.000 0.915 260 S HN 1.426 nan 8.310 nan 0.000 0.439 261 T N 0.603 115.169 114.554 0.019 0.000 3.077 261 T HA 0.100 4.450 4.350 -0.000 0.000 0.269 261 T C 1.260 175.968 174.700 0.014 0.000 1.146 261 T CA 0.623 62.740 62.100 0.028 0.000 1.091 261 T CB -0.534 68.356 68.868 0.037 0.000 0.892 261 T HN 0.304 nan 8.240 nan 0.000 0.533 262 L N 0.801 122.026 121.223 0.003 0.000 2.591 262 L HA 0.296 4.636 4.340 -0.000 0.000 0.228 262 L C -0.025 176.843 176.870 -0.003 0.000 1.133 262 L CA -0.209 54.631 54.840 -0.001 0.000 0.880 262 L CB 0.169 42.224 42.059 -0.006 0.000 1.033 262 L HN 0.187 nan 8.230 nan 0.000 0.450 263 V N 0.462 120.374 119.914 -0.004 0.000 2.417 263 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 263 V C 0.270 176.362 176.094 -0.004 0.000 1.024 263 V CA -0.427 61.868 62.300 -0.007 0.000 0.861 263 V CB 1.899 33.713 31.823 -0.015 0.000 0.985 263 V HN 0.123 nan 8.190 nan 0.000 0.436 264 M N 2.366 121.965 119.600 -0.002 0.000 2.291 264 M HA 0.349 4.829 4.480 -0.000 0.000 0.324 264 M C 1.590 177.892 176.300 0.003 0.000 1.148 264 M CA 0.086 55.386 55.300 0.001 0.000 1.104 264 M CB 1.277 33.882 32.600 0.007 0.000 1.483 264 M HN 0.812 nan 8.290 nan 0.000 0.467 265 G N 0.853 109.657 108.800 0.006 0.000 2.422 265 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 265 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 265 G C 1.297 176.228 174.900 0.051 0.000 1.146 265 G CA 0.502 45.611 45.100 0.016 0.000 0.769 265 G HN 0.760 nan 8.290 nan 0.000 0.547 266 M N 0.037 119.675 119.600 0.063 0.000 2.296 266 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 266 M C 2.342 178.709 176.300 0.111 0.000 1.064 266 M CA 1.122 56.487 55.300 0.108 0.000 1.109 266 M CB -0.016 32.620 32.600 0.060 0.000 1.396 266 M HN 0.233 nan 8.290 nan 0.000 0.430 267 Q N -0.625 119.205 119.800 0.050 0.000 2.482 267 Q HA -0.059 4.281 4.340 -0.000 0.000 0.209 267 Q C 1.538 177.535 176.000 -0.005 0.000 0.961 267 Q CA 1.469 57.289 55.803 0.028 0.000 0.945 267 Q CB -0.006 28.738 28.738 0.009 0.000 1.012 267 Q HN 0.648 nan 8.270 nan 0.000 0.515 268 T N -3.072 111.449 114.554 -0.055 0.000 3.118 268 T HA -0.049 4.301 4.350 -0.000 0.000 0.260 268 T C 0.096 174.618 174.700 -0.297 0.000 1.139 268 T CA 0.310 62.300 62.100 -0.184 0.000 1.085 268 T CB -0.094 68.621 68.868 -0.256 0.000 0.934 268 T HN 0.183 nan 8.240 nan 0.000 0.518 269 H N 1.860 120.933 119.070 0.005 0.000 2.489 269 H HA 0.537 5.093 4.556 -0.000 0.000 0.343 269 H C -0.678 174.652 175.328 0.003 0.000 1.086 269 H CA -1.126 54.925 56.048 0.005 0.000 1.198 269 H CB 1.168 30.933 29.762 0.005 0.000 1.490 269 H HN 0.482 nan 8.280 nan 0.000 0.504 270 D N 1.991 122.455 120.400 0.107 0.000 2.253 270 D HA 0.075 4.715 4.640 -0.000 0.000 0.249 270 D C 1.152 177.488 176.300 0.060 0.000 1.049 270 D CA -0.763 53.274 54.000 0.062 0.000 0.929 270 D CB 1.391 42.212 40.800 0.034 0.000 1.176 270 D HN 0.327 nan 8.370 nan 0.000 0.437 271 L N 1.737 122.984 121.223 0.039 0.000 1.997 271 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 271 L C 1.895 178.779 176.870 0.022 0.000 1.074 271 L CA 1.977 56.833 54.840 0.026 0.000 0.763 271 L CB -0.628 41.441 42.059 0.017 0.000 0.890 271 L HN 0.636 nan 8.230 nan 0.000 0.434 272 M N -0.354 119.259 119.600 0.021 0.000 2.082 272 M HA -0.223 4.257 4.480 -0.000 0.000 0.258 272 M C 2.563 178.875 176.300 0.021 0.000 1.071 272 M CA 2.276 57.587 55.300 0.017 0.000 1.103 272 M CB -1.822 30.787 32.600 0.016 0.000 1.307 272 M HN 0.657 nan 8.290 nan 0.000 0.409 273 S N -0.259 115.459 115.700 0.031 0.000 2.400 273 S HA -0.086 4.384 4.470 -0.000 0.000 0.232 273 S C 1.977 176.596 174.600 0.033 0.000 1.025 273 S CA 1.511 59.733 58.200 0.037 0.000 0.993 273 S CB -1.127 62.106 63.200 0.055 0.000 0.808 273 S HN 0.297 nan 8.310 nan 0.000 0.478 274 V N 1.768 121.699 119.914 0.028 0.000 2.548 274 V HA 0.057 4.177 4.120 -0.000 0.000 0.249 274 V C 2.161 178.252 176.094 -0.005 0.000 1.055 274 V CA 1.262 63.562 62.300 0.000 0.000 1.065 274 V CB -0.743 31.071 31.823 -0.014 0.000 0.681 274 V HN 0.501 nan 8.190 nan 0.000 0.462 275 L N -0.333 120.891 121.223 0.002 0.000 2.599 275 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 275 L C 0.893 177.764 176.870 0.002 0.000 1.141 275 L CA 0.074 54.913 54.840 -0.000 0.000 0.877 275 L CB -0.279 41.781 42.059 0.002 0.000 1.009 275 L HN 0.245 nan 8.230 nan 0.000 0.447 276 S N 0.000 115.703 115.700 0.005 0.000 2.498 276 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 276 S CA 0.000 58.204 58.200 0.006 0.000 1.107 276 S CB 0.000 63.207 63.200 0.011 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517