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 1so0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASVTRAVFG ELPSGGGTVE KFQLQSDLLR VDIISWGCTI TALEVKDRQG DATA SEQUENCE RASDVVLGFA ELEGYLQKQP YFGAVIGRVA NRIAKGTFKV DGKEYHLAIN DATA SEQUENCE KEPNSLHGGV RGFDKVLWTP RVLSNGVQFS RISPDGEEGY PGELKVWVTY DATA SEQUENCE TLDGGELIVN YRAQASQATP VNLTNHSYFN LAGQASPNIN DHEVTIEADT DATA SEQUENCE YLPVDETLIP TGEVAPVQGT AFDLRKPVEL GKHLQDFHLN GFDHNFCLKG DATA SEQUENCE SKEKHFCARV HHAASGRVLE VYTTQPGVQF YTGNFLDGTL KGKNGAVYPK DATA SEQUENCE HSGFCLETQN WPDAVNQPRF PPVLLRPGEE YDHTTWFKFS VA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 A N 0.343 123.183 122.820 0.034 0.000 2.299 2 A HA 0.934 5.254 4.320 0.000 0.000 0.332 2 A C -0.788 176.814 177.584 0.030 0.000 1.131 2 A CA 0.143 52.201 52.037 0.034 0.000 0.844 2 A CB 0.921 19.946 19.000 0.042 0.000 1.251 2 A HN 1.039 nan 8.150 nan 0.000 0.486 3 S N -0.600 115.118 115.700 0.030 0.000 2.566 3 S HA 0.771 5.241 4.470 0.000 0.000 0.298 3 S C -0.848 173.774 174.600 0.037 0.000 1.083 3 S CA -0.598 57.620 58.200 0.030 0.000 0.978 3 S CB 1.384 64.599 63.200 0.026 0.000 1.073 3 S HN 0.960 nan 8.310 nan 0.000 0.491 4 V N 1.887 121.827 119.914 0.044 0.000 2.604 4 V HA 0.822 4.942 4.120 0.000 0.000 0.305 4 V C 0.026 176.162 176.094 0.070 0.000 1.043 4 V CA -0.535 61.805 62.300 0.066 0.000 0.888 4 V CB 1.652 33.522 31.823 0.078 0.000 0.995 4 V HN 1.188 nan 8.190 nan 0.000 0.429 5 T N 1.420 116.018 114.554 0.073 0.000 2.900 5 T HA 0.780 5.130 4.350 0.000 0.000 0.295 5 T C -0.630 174.079 174.700 0.015 0.000 1.044 5 T CA -0.972 61.154 62.100 0.042 0.000 0.995 5 T CB 2.344 71.220 68.868 0.014 0.000 1.072 5 T HN 0.927 nan 8.240 nan 0.000 0.473 6 R N 1.058 121.532 120.500 -0.042 0.000 2.902 6 R HA 0.930 5.270 4.340 0.000 0.000 0.258 6 R C -1.254 174.920 176.300 -0.210 0.000 1.071 6 R CA -1.150 54.805 56.100 -0.241 0.000 1.024 6 R CB 1.668 31.785 30.300 -0.305 0.000 1.184 6 R HN 1.068 nan 8.270 nan 0.000 0.492 7 A N 0.838 123.476 122.820 -0.304 0.000 2.590 7 A HA 0.371 4.692 4.320 0.000 0.000 0.294 7 A C -1.352 176.156 177.584 -0.127 0.000 1.046 7 A CA -0.784 51.164 52.037 -0.149 0.000 0.684 7 A CB 1.411 20.366 19.000 -0.074 0.000 1.279 7 A HN 0.405 nan 8.150 nan 0.000 0.415 8 V N 2.056 121.946 119.914 -0.040 0.000 2.508 8 V HA 0.223 4.343 4.120 0.000 0.000 0.281 8 V C 0.884 177.038 176.094 0.100 0.000 1.041 8 V CA 0.661 62.970 62.300 0.016 0.000 1.016 8 V CB 0.700 32.527 31.823 0.007 0.000 0.984 8 V HN 0.975 nan 8.190 nan 0.000 0.478 9 F N 3.434 123.356 119.950 -0.048 0.000 2.453 9 F HA 0.602 5.129 4.527 0.000 0.000 0.284 9 F C 1.087 176.877 175.800 -0.017 0.000 1.065 9 F CA 0.748 58.733 58.000 -0.026 0.000 1.411 9 F CB 0.472 39.464 39.000 -0.013 0.000 1.131 9 F HN 0.624 nan 8.300 nan 0.000 0.582 10 G N -0.113 108.665 108.800 -0.037 0.000 2.340 10 G HA2 0.389 4.349 3.960 0.000 0.000 0.299 10 G HA3 0.389 4.349 3.960 0.000 0.000 0.299 10 G C -1.870 172.990 174.900 -0.067 0.000 1.291 10 G CA -0.767 44.238 45.100 -0.158 0.000 0.841 10 G HN -0.000 nan 8.290 nan 0.000 0.500 11 E N -0.419 119.721 120.200 -0.099 0.000 2.234 11 E HA 0.624 4.974 4.350 0.000 0.000 0.266 11 E C -0.182 176.357 176.600 -0.103 0.000 0.877 11 E CA -0.628 55.731 56.400 -0.068 0.000 0.758 11 E CB 1.611 31.280 29.700 -0.052 0.000 1.170 11 E HN 0.490 nan 8.360 nan 0.000 0.415 12 L N 5.611 126.779 121.223 -0.093 0.000 2.426 12 L HA 0.356 4.696 4.340 0.000 0.000 0.271 12 L C -1.733 175.085 176.870 -0.087 0.000 1.169 12 L CA -1.740 53.018 54.840 -0.137 0.000 0.836 12 L CB 0.158 42.151 42.059 -0.110 0.000 1.112 12 L HN 0.480 nan 8.230 nan 0.000 0.465 13 P HA 0.066 nan 4.420 nan 0.000 0.274 13 P C -0.093 177.186 177.300 -0.035 0.000 1.246 13 P CA -0.235 62.826 63.100 -0.064 0.000 0.795 13 P CB 0.878 32.536 31.700 -0.070 0.000 1.006 14 S N -0.192 115.494 115.700 -0.023 0.000 3.682 14 S HA -0.130 4.340 4.470 0.000 0.000 0.354 14 S C 1.112 175.712 174.600 0.001 0.000 1.034 14 S CA 1.006 59.201 58.200 -0.008 0.000 1.084 14 S CB -2.310 60.889 63.200 -0.001 0.000 0.903 14 S HN 1.161 nan 8.310 nan 0.000 0.470 15 G N -0.131 108.667 108.800 -0.003 0.000 2.269 15 G HA2 -0.292 3.668 3.960 0.000 0.000 0.277 15 G HA3 -0.292 3.668 3.960 0.000 0.000 0.277 15 G C 1.178 176.090 174.900 0.019 0.000 1.008 15 G CA 0.888 45.991 45.100 0.006 0.000 0.774 15 G HN 1.525 nan 8.290 nan 0.000 0.511 16 G N -0.444 108.367 108.800 0.019 0.000 2.475 16 G HA2 0.415 4.375 3.960 0.000 0.000 0.220 16 G HA3 0.415 4.375 3.960 0.000 0.000 0.220 16 G C 1.312 176.254 174.900 0.069 0.000 1.125 16 G CA 1.653 46.782 45.100 0.048 0.000 0.755 16 G HN 2.200 nan 8.290 nan 0.000 0.565 17 G N -2.841 105.988 108.800 0.048 0.000 2.357 17 G HA2 0.281 4.241 3.960 0.000 0.000 0.643 17 G HA3 0.281 4.241 3.960 0.000 0.000 0.643 17 G C -0.676 174.262 174.900 0.065 0.000 1.358 17 G CA -0.318 44.822 45.100 0.067 0.000 0.986 17 G HN 0.463 nan 8.290 nan 0.000 0.620 18 T N 0.520 115.121 114.554 0.079 0.000 2.780 18 T HA 0.524 4.874 4.350 0.000 0.000 0.294 18 T C 0.508 175.290 174.700 0.137 0.000 0.949 18 T CA -0.262 61.886 62.100 0.080 0.000 1.074 18 T CB 1.482 70.393 68.868 0.071 0.000 0.910 18 T HN 0.776 nan 8.240 nan 0.000 0.501 19 V N 4.345 124.343 119.914 0.141 0.000 2.439 19 V HA 0.349 4.469 4.120 0.000 0.000 0.282 19 V C 0.347 176.572 176.094 0.219 0.000 1.039 19 V CA -0.587 61.849 62.300 0.227 0.000 0.913 19 V CB 1.431 33.405 31.823 0.252 0.000 0.983 19 V HN 0.848 nan 8.190 nan 0.000 0.460 20 E N 2.879 123.216 120.200 0.228 0.000 2.249 20 E HA 0.558 4.908 4.350 0.000 0.000 0.263 20 E C -0.810 175.773 176.600 -0.028 0.000 0.950 20 E CA -0.965 55.458 56.400 0.038 0.000 0.827 20 E CB 2.455 32.076 29.700 -0.133 0.000 1.220 20 E HN 0.522 nan 8.360 nan 0.000 0.411 21 K N 1.918 122.138 120.400 -0.300 0.000 2.345 21 K HA 0.409 4.729 4.320 0.000 0.000 0.255 21 K C -1.690 174.607 176.600 -0.506 0.000 0.934 21 K CA -0.511 55.611 56.287 -0.276 0.000 0.801 21 K CB 0.679 33.045 32.500 -0.224 0.000 1.137 21 K HN 0.281 nan 8.250 nan 0.000 0.424 22 F N 2.518 122.463 119.950 -0.009 0.000 2.477 22 F HA 0.288 4.815 4.527 -0.000 0.000 0.335 22 F C 0.066 175.843 175.800 -0.039 0.000 1.130 22 F CA -0.700 57.299 58.000 -0.003 0.000 0.948 22 F CB 1.948 40.959 39.000 0.019 0.000 1.154 22 F HN 0.418 nan 8.300 nan 0.000 0.439 23 Q N 4.721 124.575 119.800 0.090 0.000 2.314 23 Q HA 0.573 4.913 4.340 0.000 0.000 0.259 23 Q C -1.574 174.459 176.000 0.054 0.000 0.951 23 Q CA -0.517 55.309 55.803 0.039 0.000 0.909 23 Q CB 1.086 29.826 28.738 0.004 0.000 1.236 23 Q HN 0.735 nan 8.270 nan 0.000 0.444 24 L N 3.739 124.984 121.223 0.036 0.000 2.296 24 L HA 0.504 4.845 4.340 0.000 0.000 0.286 24 L C -0.506 176.381 176.870 0.028 0.000 1.023 24 L CA -0.612 54.252 54.840 0.039 0.000 0.812 24 L CB 1.551 43.635 42.059 0.041 0.000 1.223 24 L HN 0.665 nan 8.230 nan 0.000 0.421 25 Q N 2.482 122.300 119.800 0.030 0.000 2.304 25 Q HA 0.517 4.857 4.340 0.000 0.000 0.270 25 Q C -0.868 175.150 176.000 0.030 0.000 1.035 25 Q CA -0.406 55.411 55.803 0.025 0.000 0.781 25 Q CB 2.434 31.183 28.738 0.018 0.000 1.261 25 Q HN 0.815 nan 8.270 nan 0.000 0.444 26 S N 1.304 117.023 115.700 0.032 0.000 2.806 26 S HA 0.345 4.815 4.470 0.000 0.000 0.315 26 S C 0.459 175.078 174.600 0.031 0.000 1.127 26 S CA -0.150 58.072 58.200 0.037 0.000 0.918 26 S CB 0.914 64.144 63.200 0.051 0.000 1.240 26 S HN 0.780 nan 8.310 nan 0.000 0.552 27 D N -0.044 120.376 120.400 0.033 0.000 2.348 27 D HA -0.036 4.604 4.640 0.000 0.000 0.216 27 D C 1.400 177.718 176.300 0.030 0.000 0.970 27 D CA 0.717 54.733 54.000 0.028 0.000 0.889 27 D CB -0.278 40.539 40.800 0.028 0.000 0.912 27 D HN 0.476 nan 8.370 nan 0.000 0.524 28 L N -1.116 120.130 121.223 0.038 0.000 2.577 28 L HA 0.295 4.635 4.340 0.000 0.000 0.225 28 L C 0.794 177.677 176.870 0.022 0.000 1.053 28 L CA 0.118 54.982 54.840 0.040 0.000 0.866 28 L CB 0.517 42.615 42.059 0.065 0.000 1.132 28 L HN -0.109 nan 8.230 nan 0.000 0.486 29 L N -0.648 120.590 121.223 0.024 0.000 2.333 29 L HA 0.538 4.878 4.340 0.000 0.000 0.263 29 L C -0.594 176.274 176.870 -0.003 0.000 1.014 29 L CA -0.626 54.210 54.840 -0.006 0.000 0.820 29 L CB 2.479 44.553 42.059 0.026 0.000 1.352 29 L HN -0.065 nan 8.230 nan 0.000 0.421 30 R N 1.152 121.636 120.500 -0.027 0.000 2.483 30 R HA 0.685 5.026 4.340 0.000 0.000 0.303 30 R C -1.906 174.371 176.300 -0.038 0.000 0.987 30 R CA -0.435 55.651 56.100 -0.023 0.000 0.881 30 R CB 2.010 32.296 30.300 -0.024 0.000 1.177 30 R HN 0.414 nan 8.270 nan 0.000 0.451 31 V N 3.436 123.333 119.914 -0.028 0.000 2.531 31 V HA 0.356 4.476 4.120 0.000 0.000 0.301 31 V C -0.827 175.228 176.094 -0.065 0.000 1.034 31 V CA -0.981 61.288 62.300 -0.052 0.000 0.865 31 V CB 2.019 33.817 31.823 -0.042 0.000 0.995 31 V HN 0.685 nan 8.190 nan 0.000 0.424 32 D N 4.377 124.718 120.400 -0.098 0.000 2.192 32 D HA 0.736 5.376 4.640 0.000 0.000 0.246 32 D C -0.515 175.683 176.300 -0.170 0.000 1.042 32 D CA -0.021 53.912 54.000 -0.111 0.000 0.847 32 D CB 2.075 42.798 40.800 -0.127 0.000 1.186 32 D HN 0.391 nan 8.370 nan 0.000 0.461 33 I N 2.047 122.542 120.570 -0.125 0.000 2.686 33 I HA 0.458 4.628 4.170 0.000 0.000 0.295 33 I C -0.239 175.871 176.117 -0.013 0.000 1.114 33 I CA -1.141 60.060 61.300 -0.165 0.000 1.038 33 I CB 2.016 39.899 38.000 -0.194 0.000 1.238 33 I HN 0.257 nan 8.210 nan 0.000 0.420 34 I N 0.647 121.131 120.570 -0.142 0.000 2.797 34 I HA 0.474 4.644 4.170 0.000 0.000 0.307 34 I C 1.060 177.188 176.117 0.017 0.000 1.033 34 I CA -0.561 60.734 61.300 -0.007 0.000 1.071 34 I CB 2.159 40.034 38.000 -0.209 0.000 1.255 34 I HN 0.652 nan 8.210 nan 0.000 0.445 35 S N 1.909 117.795 115.700 0.311 0.000 2.507 35 S HA -0.075 4.395 4.470 0.000 0.000 0.235 35 S C 0.438 175.153 174.600 0.191 0.000 0.988 35 S CA 0.023 58.402 58.200 0.299 0.000 0.944 35 S CB -0.248 63.295 63.200 0.572 0.000 0.762 35 S HN 0.775 nan 8.310 nan 0.000 0.526 36 W N 2.763 124.062 121.300 -0.002 0.000 2.387 36 W HA 0.421 5.081 4.660 -0.000 0.000 0.310 36 W C 0.795 177.279 176.519 -0.060 0.000 1.181 36 W CA 0.110 57.480 57.345 0.042 0.000 1.333 36 W CB 0.072 29.573 29.460 0.070 0.000 1.286 36 W HN 0.480 nan 8.180 nan 0.000 0.455 37 G N 4.646 113.234 108.800 -0.353 0.000 2.233 37 G HA2 -0.356 3.604 3.960 0.000 0.000 0.270 37 G HA3 -0.356 3.604 3.960 0.000 0.000 0.270 37 G C 0.495 175.072 174.900 -0.539 0.000 1.011 37 G CA -0.042 44.831 45.100 -0.378 0.000 0.762 37 G HN 1.080 nan 8.290 nan 0.000 0.511 38 C N -0.469 118.313 119.300 -0.864 0.000 3.886 38 C HA -0.154 4.306 4.460 0.000 0.000 0.295 38 C C 1.335 176.021 174.990 -0.507 0.000 1.411 38 C CA 0.760 59.154 59.018 -1.041 0.000 2.059 38 C CB -2.889 24.236 27.740 -1.025 0.000 1.329 38 C HN 0.951 nan 8.230 nan 0.000 0.670 39 T N 1.176 115.490 114.554 -0.399 0.000 2.779 39 T HA 0.429 4.779 4.350 0.000 0.000 0.296 39 T C 0.426 174.936 174.700 -0.317 0.000 0.938 39 T CA 0.084 62.015 62.100 -0.282 0.000 1.119 39 T CB 0.726 69.424 68.868 -0.282 0.000 0.891 39 T HN 0.385 nan 8.240 nan 0.000 0.526 40 I N 3.302 123.718 120.570 -0.256 0.000 2.379 40 I HA 0.083 4.253 4.170 0.000 0.000 0.290 40 I C 1.504 177.506 176.117 -0.192 0.000 1.063 40 I CA 0.048 61.182 61.300 -0.277 0.000 1.351 40 I CB 1.059 38.905 38.000 -0.256 0.000 1.410 40 I HN 0.684 nan 8.210 nan 0.000 0.505 41 T N 5.054 119.486 114.554 -0.203 0.000 3.039 41 T HA 0.325 4.675 4.350 0.000 0.000 0.250 41 T C 0.314 174.961 174.700 -0.088 0.000 1.052 41 T CA 0.337 62.364 62.100 -0.122 0.000 1.125 41 T CB 0.294 69.012 68.868 -0.250 0.000 0.908 41 T HN 0.694 nan 8.240 nan 0.000 0.473 42 A N 0.493 123.242 122.820 -0.118 0.000 2.549 42 A HA 0.773 5.093 4.320 0.000 0.000 0.297 42 A C -1.924 175.598 177.584 -0.102 0.000 1.061 42 A CA -0.557 51.422 52.037 -0.096 0.000 0.690 42 A CB 1.238 20.198 19.000 -0.067 0.000 1.287 42 A HN 0.313 nan 8.150 nan 0.000 0.402 43 L N 1.472 122.637 121.223 -0.096 0.000 2.555 43 L HA 0.431 4.771 4.340 0.000 0.000 0.264 43 L C -0.931 175.861 176.870 -0.130 0.000 0.972 43 L CA -0.045 54.732 54.840 -0.104 0.000 0.876 43 L CB 1.647 43.664 42.059 -0.069 0.000 1.216 43 L HN 0.909 nan 8.230 nan 0.000 0.415 44 E N 3.241 123.363 120.200 -0.129 0.000 2.109 44 E HA 0.535 4.885 4.350 0.000 0.000 0.278 44 E C -1.218 175.285 176.600 -0.162 0.000 0.954 44 E CA -0.458 55.872 56.400 -0.117 0.000 0.779 44 E CB 2.291 31.950 29.700 -0.068 0.000 1.093 44 E HN 0.235 nan 8.360 nan 0.000 0.401 45 V N 3.397 123.205 119.914 -0.177 0.000 2.769 45 V HA 0.345 4.466 4.120 0.000 0.000 0.312 45 V C -0.304 175.754 176.094 -0.061 0.000 1.061 45 V CA -1.091 61.101 62.300 -0.180 0.000 0.931 45 V CB 2.059 33.691 31.823 -0.319 0.000 1.010 45 V HN 0.569 nan 8.190 nan 0.000 0.433 46 K N 2.230 122.619 120.400 -0.018 0.000 2.118 46 K HA 0.445 4.765 4.320 0.000 0.000 0.267 46 K C -0.332 176.295 176.600 0.045 0.000 0.991 46 K CA -0.636 55.661 56.287 0.016 0.000 0.916 46 K CB 0.798 33.312 32.500 0.023 0.000 1.041 46 K HN 0.890 nan 8.250 nan 0.000 0.455 47 D N 0.718 121.146 120.400 0.048 0.000 2.507 47 D HA 0.115 4.755 4.640 0.000 0.000 0.280 47 D C 0.745 177.077 176.300 0.054 0.000 1.219 47 D CA -0.255 53.783 54.000 0.063 0.000 1.085 47 D CB 0.388 41.226 40.800 0.064 0.000 1.134 47 D HN 0.319 nan 8.370 nan 0.000 0.583 48 R N -0.988 119.542 120.500 0.050 0.000 2.073 48 R HA -0.121 4.219 4.340 0.000 0.000 0.234 48 R C 2.202 178.521 176.300 0.031 0.000 1.134 48 R CA 1.501 57.625 56.100 0.040 0.000 0.952 48 R CB -0.362 29.957 30.300 0.032 0.000 0.850 48 R HN 0.548 nan 8.270 nan 0.000 0.433 49 Q N -0.524 119.293 119.800 0.028 0.000 2.437 49 Q HA -0.011 4.329 4.340 0.000 0.000 0.210 49 Q C 0.819 176.833 176.000 0.023 0.000 0.972 49 Q CA 0.779 56.596 55.803 0.023 0.000 0.903 49 Q CB 0.383 29.134 28.738 0.021 0.000 0.967 49 Q HN 0.642 nan 8.270 nan 0.000 0.486 50 G N 1.400 110.216 108.800 0.027 0.000 2.132 50 G HA2 -0.282 3.678 3.960 0.000 0.000 0.234 50 G HA3 -0.282 3.678 3.960 0.000 0.000 0.234 50 G C -0.361 174.551 174.900 0.021 0.000 0.989 50 G CA -0.240 44.874 45.100 0.024 0.000 0.676 50 G HN 0.219 nan 8.290 nan 0.000 0.522 51 R N 0.404 120.918 120.500 0.023 0.000 2.298 51 R HA 0.631 4.971 4.340 0.000 0.000 0.310 51 R C 0.595 176.905 176.300 0.017 0.000 1.068 51 R CA 0.475 56.587 56.100 0.020 0.000 0.957 51 R CB 1.224 31.538 30.300 0.023 0.000 1.003 51 R HN 0.539 nan 8.270 nan 0.000 0.454 52 A N 2.145 124.970 122.820 0.007 0.000 2.290 52 A HA 0.500 4.820 4.320 0.000 0.000 0.310 52 A C -0.360 177.220 177.584 -0.006 0.000 1.202 52 A CA -0.336 51.698 52.037 -0.005 0.000 0.837 52 A CB 1.277 20.270 19.000 -0.012 0.000 1.139 52 A HN 0.556 nan 8.150 nan 0.000 0.509 53 S N 0.468 116.159 115.700 -0.014 0.000 2.542 53 S HA 0.438 4.908 4.470 0.000 0.000 0.293 53 S C -1.206 173.374 174.600 -0.032 0.000 1.089 53 S CA -0.568 57.626 58.200 -0.011 0.000 0.961 53 S CB 1.339 64.545 63.200 0.010 0.000 1.062 53 S HN 0.816 nan 8.310 nan 0.000 0.483 54 D N 1.990 122.373 120.400 -0.027 0.000 2.317 54 D HA 0.202 4.842 4.640 0.000 0.000 0.252 54 D C 0.837 177.120 176.300 -0.029 0.000 1.174 54 D CA -0.361 53.614 54.000 -0.042 0.000 0.866 54 D CB 1.092 41.869 40.800 -0.039 0.000 1.127 54 D HN 0.297 nan 8.370 nan 0.000 0.467 55 V N 2.181 122.077 119.914 -0.030 0.000 3.376 55 V HA 0.250 4.370 4.120 0.000 0.000 0.313 55 V C 0.377 176.488 176.094 0.029 0.000 1.393 55 V CA -0.181 62.140 62.300 0.035 0.000 1.125 55 V CB -0.324 31.558 31.823 0.099 0.000 1.037 55 V HN 0.374 nan 8.190 nan 0.000 0.440 56 V N -1.098 118.763 119.914 -0.088 0.000 2.680 56 V HA 0.667 4.787 4.120 0.000 0.000 0.309 56 V C -0.220 175.695 176.094 -0.298 0.000 1.052 56 V CA -0.994 61.170 62.300 -0.226 0.000 0.908 56 V CB 1.976 33.608 31.823 -0.317 0.000 1.001 56 V HN 0.268 nan 8.190 nan 0.000 0.431 57 L N 4.109 125.048 121.223 -0.475 0.000 2.453 57 L HA 0.935 5.275 4.340 0.000 0.000 0.261 57 L C 0.914 177.242 176.870 -0.903 0.000 1.179 57 L CA 0.520 54.842 54.840 -0.863 0.000 0.813 57 L CB 0.407 41.491 42.059 -1.625 0.000 1.110 57 L HN 1.156 nan 8.230 nan 0.000 0.466 58 G N 0.603 108.780 108.800 -1.038 0.000 2.325 58 G HA2 0.435 4.395 3.960 0.000 0.000 0.295 58 G HA3 0.435 4.395 3.960 0.000 0.000 0.295 58 G C -1.869 172.406 174.900 -1.040 0.000 1.274 58 G CA -0.757 43.799 45.100 -0.907 0.000 0.857 58 G HN 0.328 nan 8.290 nan 0.000 0.499 59 F N -0.055 119.802 119.950 -0.155 0.000 2.561 59 F HA 0.681 5.208 4.527 -0.000 0.000 0.321 59 F C 1.252 177.176 175.800 0.206 0.000 1.065 59 F CA -0.199 57.746 58.000 -0.092 0.000 0.934 59 F CB 2.406 41.187 39.000 -0.365 0.000 1.215 59 F HN 0.682 nan 8.300 nan 0.000 0.471 60 A N 0.541 123.569 122.820 0.347 0.000 2.021 60 A HA 0.179 4.499 4.320 0.000 0.000 0.216 60 A C 0.211 178.042 177.584 0.413 0.000 1.163 60 A CA 0.897 53.122 52.037 0.312 0.000 0.676 60 A CB -0.310 18.791 19.000 0.169 0.000 0.818 60 A HN 0.784 nan 8.150 nan 0.000 0.453 61 E N -1.999 118.401 120.200 0.334 0.000 2.312 61 E HA 0.458 4.808 4.350 0.000 0.000 0.267 61 E C 0.339 177.050 176.600 0.184 0.000 0.894 61 E CA -0.645 55.797 56.400 0.069 0.000 0.773 61 E CB 1.716 31.360 29.700 -0.094 0.000 1.241 61 E HN 0.056 nan 8.360 nan 0.000 0.432 62 L N 1.859 122.973 121.223 -0.180 0.000 1.997 62 L HA -0.269 4.071 4.340 0.000 0.000 0.216 62 L C 1.474 178.362 176.870 0.030 0.000 1.074 62 L CA 2.120 57.002 54.840 0.070 0.000 0.763 62 L CB -0.213 41.711 42.059 -0.225 0.000 0.890 62 L HN 0.621 nan 8.230 nan 0.000 0.434 63 E N -0.143 119.993 120.200 -0.107 0.000 2.147 63 E HA -0.198 4.152 4.350 0.000 0.000 0.199 63 E C 2.133 178.620 176.600 -0.188 0.000 1.005 63 E CA 1.288 57.603 56.400 -0.140 0.000 0.810 63 E CB -0.994 28.621 29.700 -0.142 0.000 0.736 63 E HN 0.661 nan 8.360 nan 0.000 0.460 64 G N -0.347 108.316 108.800 -0.228 0.000 2.469 64 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 64 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 64 G C 1.163 175.531 174.900 -0.885 0.000 1.150 64 G CA 1.148 45.836 45.100 -0.688 0.000 0.763 64 G HN 0.318 nan 8.290 nan 0.000 0.561 65 Y N 0.310 120.524 120.300 -0.144 0.000 2.457 65 Y HA 0.191 4.742 4.550 0.001 0.000 0.292 65 Y C 2.660 178.579 175.900 0.031 0.000 1.125 65 Y CA 0.364 58.520 58.100 0.093 0.000 1.254 65 Y CB 0.007 38.670 38.460 0.338 0.000 1.012 65 Y HN 0.082 nan 8.280 nan 0.000 0.555 66 L N 0.137 121.371 121.223 0.017 0.000 2.240 66 L HA -0.094 4.246 4.340 0.000 0.000 0.211 66 L C 1.688 178.525 176.870 -0.055 0.000 1.106 66 L CA 0.315 55.137 54.840 -0.031 0.000 0.793 66 L CB -0.612 41.362 42.059 -0.142 0.000 0.927 66 L HN 0.297 nan 8.230 nan 0.000 0.446 67 Q N 2.818 122.532 119.800 -0.144 0.000 2.697 67 Q HA 0.024 4.364 4.340 0.000 0.000 0.196 67 Q C -0.324 175.613 176.000 -0.105 0.000 1.121 67 Q CA -0.476 55.245 55.803 -0.137 0.000 1.151 67 Q CB 0.200 28.819 28.738 -0.198 0.000 1.250 67 Q HN 0.268 nan 8.270 nan 0.000 0.658 68 K N 1.091 121.436 120.400 -0.092 0.000 2.338 68 K HA 0.161 4.481 4.320 0.000 0.000 0.290 68 K C -0.966 175.573 176.600 -0.102 0.000 1.069 68 K CA -0.316 55.917 56.287 -0.089 0.000 0.941 68 K CB 0.185 32.646 32.500 -0.065 0.000 1.023 68 K HN 0.568 nan 8.250 nan 0.000 0.477 69 Q N 0.779 120.488 119.800 -0.150 0.000 2.353 69 Q HA 0.311 4.651 4.340 0.000 0.000 0.275 69 Q C -2.822 172.948 176.000 -0.383 0.000 1.029 69 Q CA -2.182 53.514 55.803 -0.178 0.000 0.848 69 Q CB 1.176 29.922 28.738 0.014 0.000 1.390 69 Q HN 0.270 nan 8.270 nan 0.000 0.401 70 P HA -0.048 nan 4.420 nan 0.000 0.248 70 P C -1.039 176.128 177.300 -0.222 0.000 1.553 70 P CA 0.327 63.226 63.100 -0.335 0.000 0.901 70 P CB -0.805 30.835 31.700 -0.101 0.000 1.816 71 Y N -3.333 116.814 120.300 -0.256 0.000 3.589 71 Y HA -0.233 4.317 4.550 -0.000 0.000 0.218 71 Y C 0.491 176.453 175.900 0.104 0.000 1.234 71 Y CA -0.387 57.613 58.100 -0.167 0.000 1.576 71 Y CB -3.181 34.937 38.460 -0.571 0.000 1.487 71 Y HN 0.133 nan 8.280 nan 0.000 0.616 72 F N 0.961 121.137 119.950 0.377 0.000 2.593 72 F HA 0.148 4.675 4.527 -0.000 0.000 0.393 72 F C 1.714 177.729 175.800 0.357 0.000 1.037 72 F CA 0.835 59.050 58.000 0.358 0.000 1.195 72 F CB 0.344 39.394 39.000 0.084 0.000 1.034 72 F HN 0.425 nan 8.300 nan 0.000 0.552 73 G N 2.637 111.725 108.800 0.479 0.000 2.256 73 G HA2 -0.254 3.706 3.960 0.000 0.000 0.279 73 G HA3 -0.254 3.706 3.960 0.000 0.000 0.279 73 G C 0.334 175.312 174.900 0.131 0.000 0.998 73 G CA 0.203 45.416 45.100 0.188 0.000 0.720 73 G HN 1.020 nan 8.290 nan 0.000 0.521 74 A N -1.275 121.662 122.820 0.195 0.000 2.246 74 A HA 0.795 5.115 4.320 0.000 0.000 0.291 74 A C 0.525 178.163 177.584 0.088 0.000 1.103 74 A CA 0.028 52.120 52.037 0.092 0.000 0.844 74 A CB 1.127 20.202 19.000 0.125 0.000 1.136 74 A HN 0.946 nan 8.150 nan 0.000 0.500 75 V N 1.290 121.217 119.914 0.022 0.000 2.546 75 V HA 0.233 4.353 4.120 0.000 0.000 0.284 75 V C -0.095 176.064 176.094 0.109 0.000 1.050 75 V CA -0.163 62.187 62.300 0.082 0.000 0.981 75 V CB 1.120 32.945 31.823 0.004 0.000 0.990 75 V HN 0.558 nan 8.190 nan 0.000 0.474 76 I N 4.304 124.905 120.570 0.052 0.000 2.339 76 I HA 0.704 4.874 4.170 0.000 0.000 0.290 76 I C 0.554 176.563 176.117 -0.179 0.000 0.994 76 I CA 0.213 61.466 61.300 -0.079 0.000 1.191 76 I CB 1.178 39.059 38.000 -0.199 0.000 1.343 76 I HN 0.771 nan 8.210 nan 0.000 0.458 77 G N 5.052 113.594 108.800 -0.431 0.000 2.623 77 G HA2 0.305 4.265 3.960 0.000 0.000 0.290 77 G HA3 0.305 4.265 3.960 0.000 0.000 0.290 77 G C 0.134 174.206 174.900 -1.379 0.000 1.437 77 G CA -0.635 43.697 45.100 -1.280 0.000 0.798 77 G HN 0.581 nan 8.290 nan 0.000 0.488 78 R N -1.234 118.388 120.500 -1.464 0.000 2.092 78 R HA 0.118 4.458 4.340 0.000 0.000 0.231 78 R C 0.118 175.902 176.300 -0.860 0.000 1.119 78 R CA 1.141 56.388 56.100 -1.423 0.000 0.970 78 R CB -0.093 29.436 30.300 -1.284 0.000 0.864 78 R HN 0.241 nan 8.270 nan 0.000 0.440 79 V N 1.103 120.639 119.914 -0.630 0.000 2.483 79 V HA 0.462 4.582 4.120 0.000 0.000 0.297 79 V C -0.309 175.663 176.094 -0.205 0.000 1.027 79 V CA -0.901 61.195 62.300 -0.339 0.000 0.855 79 V CB 1.370 33.075 31.823 -0.196 0.000 0.995 79 V HN 0.300 nan 8.190 nan 0.000 0.424 80 A N 4.372 127.105 122.820 -0.144 0.000 2.332 80 A HA 0.644 4.964 4.320 0.000 0.000 0.258 80 A C 0.656 178.258 177.584 0.029 0.000 1.087 80 A CA 0.343 52.387 52.037 0.012 0.000 0.802 80 A CB 0.211 19.207 19.000 -0.007 0.000 1.042 80 A HN 1.091 nan 8.150 nan 0.000 0.489 81 N N -1.116 117.622 118.700 0.063 0.000 4.095 81 N HA -0.162 4.578 4.740 0.000 0.000 0.258 81 N C -0.509 174.840 175.510 -0.268 0.000 0.898 81 N CA 1.187 54.096 53.050 -0.235 0.000 0.984 81 N CB -0.435 38.028 38.487 -0.040 0.000 0.928 81 N HN 0.841 nan 8.380 nan 0.000 0.560 82 R N 0.690 121.091 120.500 -0.165 0.000 2.540 82 R HA 0.716 5.056 4.340 0.000 0.000 0.287 82 R C -0.340 175.937 176.300 -0.039 0.000 0.980 82 R CA -0.507 55.527 56.100 -0.110 0.000 0.966 82 R CB 0.945 31.191 30.300 -0.091 0.000 1.106 82 R HN 0.424 nan 8.270 nan 0.000 0.480 83 I N 1.721 122.278 120.570 -0.021 0.000 2.410 83 I HA 0.252 4.422 4.170 0.000 0.000 0.286 83 I C 0.030 176.161 176.117 0.024 0.000 1.009 83 I CA -0.814 60.494 61.300 0.012 0.000 1.111 83 I CB 1.973 39.993 38.000 0.034 0.000 1.262 83 I HN 0.756 nan 8.210 nan 0.000 0.443 84 A N 5.714 128.548 122.820 0.024 0.000 2.573 84 A HA 0.041 4.361 4.320 0.000 0.000 0.250 84 A C 1.003 178.604 177.584 0.028 0.000 1.049 84 A CA 0.395 52.444 52.037 0.021 0.000 0.767 84 A CB -0.323 18.684 19.000 0.013 0.000 0.965 84 A HN 0.916 nan 8.150 nan 0.000 0.514 85 K N 1.180 121.593 120.400 0.023 0.000 3.048 85 K HA -0.235 4.086 4.320 0.000 0.000 0.274 85 K C 0.911 177.536 176.600 0.041 0.000 1.098 85 K CA 1.129 57.434 56.287 0.029 0.000 0.807 85 K CB -1.997 30.519 32.500 0.026 0.000 1.217 85 K HN 2.336 nan 8.250 nan 0.000 0.477 86 G N 0.007 108.833 108.800 0.044 0.000 2.341 86 G HA2 -0.341 3.619 3.960 0.000 0.000 0.292 86 G HA3 -0.341 3.619 3.960 0.000 0.000 0.292 86 G C -0.089 174.832 174.900 0.035 0.000 1.021 86 G CA 0.971 46.105 45.100 0.056 0.000 0.905 86 G HN 0.315 nan 8.290 nan 0.000 0.508 87 T N -0.652 113.924 114.554 0.036 0.000 2.933 87 T HA 0.727 5.078 4.350 0.000 0.000 0.305 87 T C -0.547 174.183 174.700 0.050 0.000 1.092 87 T CA 0.105 62.137 62.100 -0.112 0.000 1.008 87 T CB 2.068 70.842 68.868 -0.158 0.000 1.102 87 T HN 1.180 nan 8.240 nan 0.000 0.469 88 F N -0.456 119.405 119.950 -0.147 0.000 2.741 88 F HA 0.805 5.332 4.527 0.000 0.000 0.313 88 F C -1.827 173.958 175.800 -0.025 0.000 1.153 88 F CA -1.443 56.511 58.000 -0.075 0.000 0.931 88 F CB 1.355 40.322 39.000 -0.055 0.000 1.335 88 F HN 0.313 nan 8.300 nan 0.000 0.460 89 K N 1.556 122.077 120.400 0.201 0.000 2.378 89 K HA 0.782 5.102 4.320 0.000 0.000 0.252 89 K C -1.833 174.939 176.600 0.287 0.000 0.931 89 K CA -1.154 55.212 56.287 0.133 0.000 0.794 89 K CB 3.003 35.521 32.500 0.029 0.000 1.181 89 K HN 0.525 nan 8.250 nan 0.000 0.425 90 V N 2.258 122.373 119.914 0.335 0.000 2.531 90 V HA 0.112 4.233 4.120 0.000 0.000 0.301 90 V C -0.661 175.563 176.094 0.216 0.000 1.034 90 V CA -0.788 61.695 62.300 0.304 0.000 0.865 90 V CB 1.456 33.479 31.823 0.334 0.000 0.995 90 V HN 0.853 nan 8.190 nan 0.000 0.424 91 D N 4.360 124.839 120.400 0.132 0.000 2.704 91 D HA -0.189 4.451 4.640 0.000 0.000 0.232 91 D C 1.371 177.710 176.300 0.065 0.000 1.183 91 D CA 1.834 55.888 54.000 0.089 0.000 0.647 91 D CB -0.952 39.904 40.800 0.093 0.000 1.013 91 D HN 1.429 nan 8.370 nan 0.000 0.415 92 G N -0.556 108.270 108.800 0.044 0.000 2.189 92 G HA2 -0.393 3.567 3.960 0.000 0.000 0.267 92 G HA3 -0.393 3.567 3.960 0.000 0.000 0.267 92 G C 0.406 175.282 174.900 -0.040 0.000 0.975 92 G CA 0.821 45.923 45.100 0.003 0.000 0.644 92 G HN 0.601 nan 8.290 nan 0.000 0.537 93 K N 0.516 120.893 120.400 -0.038 0.000 2.221 93 K HA 0.504 4.824 4.320 0.000 0.000 0.258 93 K C -0.317 176.068 176.600 -0.358 0.000 0.944 93 K CA -0.669 55.480 56.287 -0.230 0.000 0.823 93 K CB 1.108 33.416 32.500 -0.321 0.000 1.113 93 K HN 0.211 nan 8.250 nan 0.000 0.431 94 E N 3.004 122.928 120.200 -0.460 0.000 2.200 94 E HA 0.152 4.502 4.350 0.000 0.000 0.283 94 E C -1.488 174.657 176.600 -0.759 0.000 1.015 94 E CA -0.408 55.703 56.400 -0.481 0.000 0.819 94 E CB 0.541 30.051 29.700 -0.318 0.000 1.081 94 E HN 0.351 nan 8.360 nan 0.000 0.397 95 Y N 2.385 122.231 120.300 -0.758 0.000 2.468 95 Y HA 0.350 4.900 4.550 0.001 0.000 0.342 95 Y C -0.056 175.271 175.900 -0.954 0.000 1.021 95 Y CA -0.846 56.755 58.100 -0.831 0.000 1.079 95 Y CB 1.593 39.406 38.460 -1.079 0.000 1.226 95 Y HN 0.491 nan 8.280 nan 0.000 0.460 96 H N 3.909 122.836 119.070 -0.239 0.000 2.547 96 H HA 0.476 5.032 4.556 0.000 0.000 0.342 96 H C -0.701 174.554 175.328 -0.123 0.000 1.048 96 H CA -0.498 55.452 56.048 -0.164 0.000 1.204 96 H CB 1.648 31.341 29.762 -0.115 0.000 1.493 96 H HN 0.548 nan 8.280 nan 0.000 0.511 97 L N 1.111 122.336 121.223 0.003 0.000 2.492 97 L HA 0.628 4.968 4.340 0.000 0.000 0.263 97 L C 0.870 177.766 176.870 0.043 0.000 1.062 97 L CA -1.220 53.619 54.840 -0.000 0.000 0.817 97 L CB 0.664 42.718 42.059 -0.009 0.000 1.441 97 L HN 0.508 nan 8.230 nan 0.000 0.493 98 A N 0.597 123.449 122.820 0.052 0.000 2.340 98 A HA 0.490 4.810 4.320 0.000 0.000 0.268 98 A C -0.114 177.498 177.584 0.046 0.000 1.100 98 A CA -0.359 51.709 52.037 0.052 0.000 0.803 98 A CB 0.133 19.170 19.000 0.062 0.000 1.043 98 A HN 0.506 nan 8.150 nan 0.000 0.488 99 I N 3.640 124.231 120.570 0.036 0.000 2.325 99 I HA 0.058 4.228 4.170 0.000 0.000 0.285 99 I C 0.550 176.681 176.117 0.022 0.000 1.128 99 I CA -0.154 61.162 61.300 0.027 0.000 1.261 99 I CB -0.687 37.326 38.000 0.022 0.000 1.529 99 I HN 0.824 nan 8.210 nan 0.000 0.557 100 N N 2.308 121.024 118.700 0.028 0.000 2.494 100 N HA -0.107 4.633 4.740 0.000 0.000 0.182 100 N C 0.515 176.030 175.510 0.008 0.000 1.076 100 N CA 0.537 53.603 53.050 0.027 0.000 0.908 100 N CB 0.338 38.857 38.487 0.052 0.000 0.967 100 N HN 0.180 nan 8.380 nan 0.000 0.449 101 K N 1.433 121.831 120.400 -0.004 0.000 2.895 101 K HA 0.169 4.489 4.320 0.000 0.000 0.191 101 K C -0.953 175.637 176.600 -0.017 0.000 1.117 101 K CA -0.261 56.011 56.287 -0.024 0.000 0.988 101 K CB 0.662 33.130 32.500 -0.054 0.000 1.181 101 K HN 0.222 nan 8.250 nan 0.000 0.598 102 E N 2.626 122.822 120.200 -0.006 0.000 3.131 102 E HA -0.147 4.203 4.350 0.000 0.000 0.258 102 E C -1.620 174.982 176.600 0.002 0.000 0.901 102 E CA -0.092 56.309 56.400 0.002 0.000 0.964 102 E CB 0.469 30.172 29.700 0.005 0.000 0.903 102 E HN 0.200 nan 8.360 nan 0.000 0.537 103 P HA 0.162 nan 4.420 nan 0.000 0.262 103 P C -0.881 176.425 177.300 0.010 0.000 1.651 103 P CA -0.056 63.050 63.100 0.010 0.000 1.119 103 P CB 0.538 32.246 31.700 0.013 0.000 1.552 104 N N -0.557 118.143 118.700 0.001 0.000 2.815 104 N HA 0.264 5.004 4.740 0.000 0.000 0.315 104 N C -0.705 174.804 175.510 -0.001 0.000 1.320 104 N CA -0.505 52.546 53.050 0.001 0.000 0.846 104 N CB 1.011 39.491 38.487 -0.011 0.000 1.344 104 N HN -0.179 nan 8.380 nan 0.000 0.593 105 S N 0.084 115.785 115.700 0.002 0.000 2.475 105 S HA 0.675 5.145 4.470 0.000 0.000 0.298 105 S C -0.992 173.588 174.600 -0.035 0.000 1.119 105 S CA -0.598 57.608 58.200 0.010 0.000 1.085 105 S CB 0.240 63.466 63.200 0.044 0.000 1.028 105 S HN 0.410 nan 8.310 nan 0.000 0.489 106 L N 4.594 125.789 121.223 -0.047 0.000 2.409 106 L HA 0.579 4.919 4.340 0.000 0.000 0.262 106 L C -0.299 176.495 176.870 -0.127 0.000 0.992 106 L CA -0.108 54.625 54.840 -0.179 0.000 0.817 106 L CB 1.291 43.205 42.059 -0.242 0.000 1.350 106 L HN 0.902 nan 8.230 nan 0.000 0.411 107 H N 3.936 122.919 119.070 -0.146 0.000 2.636 107 H HA -0.182 4.374 4.556 0.000 0.000 0.312 107 H C 1.146 176.388 175.328 -0.144 0.000 1.106 107 H CA 1.326 57.227 56.048 -0.244 0.000 1.139 107 H CB -1.303 28.097 29.762 -0.603 0.000 1.423 107 H HN 1.160 nan 8.280 nan 0.000 0.407 108 G N -2.318 106.486 108.800 0.007 0.000 2.176 108 G HA2 0.086 4.047 3.960 0.000 0.000 0.232 108 G HA3 0.086 4.047 3.960 0.000 0.000 0.232 108 G C 1.034 176.006 174.900 0.119 0.000 0.986 108 G CA 0.855 45.945 45.100 -0.017 0.000 0.643 108 G HN 1.705 nan 8.290 nan 0.000 0.522 109 G N -1.841 107.044 108.800 0.141 0.000 2.545 109 G HA2 0.051 4.011 3.960 0.000 0.000 0.216 109 G HA3 0.051 4.011 3.960 0.000 0.000 0.216 109 G C 0.932 175.917 174.900 0.142 0.000 1.314 109 G CA 0.843 46.031 45.100 0.147 0.000 0.906 109 G HN 1.297 nan 8.290 nan 0.000 0.563 110 V N 0.418 120.404 119.914 0.120 0.000 2.237 110 V HA 0.019 4.140 4.120 0.000 0.000 0.245 110 V C 1.985 178.147 176.094 0.114 0.000 1.046 110 V CA 2.559 64.921 62.300 0.103 0.000 1.007 110 V CB -0.377 31.495 31.823 0.082 0.000 0.638 110 V HN 0.563 nan 8.190 nan 0.000 0.445 111 R N 0.431 121.001 120.500 0.118 0.000 2.860 111 R HA 0.385 4.725 4.340 0.000 0.000 0.282 111 R C 0.499 176.879 176.300 0.133 0.000 1.408 111 R CA -0.071 56.099 56.100 0.116 0.000 1.636 111 R CB 0.502 30.862 30.300 0.100 0.000 1.187 111 R HN 0.518 nan 8.270 nan 0.000 0.611 112 G N 0.354 109.249 108.800 0.157 0.000 2.529 112 G HA2 -0.086 3.874 3.960 0.000 0.000 0.277 112 G HA3 -0.086 3.874 3.960 0.000 0.000 0.277 112 G C 0.453 175.526 174.900 0.289 0.000 1.383 112 G CA -0.406 44.797 45.100 0.171 0.000 1.050 112 G HN 0.362 nan 8.290 nan 0.000 0.526 113 F N 0.684 120.651 119.950 0.027 0.000 2.699 113 F HA 0.047 4.574 4.527 0.001 0.000 0.298 113 F C 2.379 178.242 175.800 0.105 0.000 1.154 113 F CA 0.581 58.644 58.000 0.104 0.000 1.457 113 F CB -0.227 38.909 39.000 0.226 0.000 1.106 113 F HN 0.453 nan 8.300 nan 0.000 0.585 114 D N 0.643 121.168 120.400 0.208 0.000 2.277 114 D HA -0.136 4.504 4.640 0.000 0.000 0.208 114 D C 0.661 176.821 176.300 -0.234 0.000 0.962 114 D CA 0.557 54.585 54.000 0.048 0.000 0.865 114 D CB -0.517 40.386 40.800 0.172 0.000 0.939 114 D HN 0.345 nan 8.370 nan 0.000 0.510 115 K N 1.080 121.349 120.400 -0.219 0.000 2.981 115 K HA 0.391 4.711 4.320 0.000 0.000 0.213 115 K C -0.025 176.036 176.600 -0.898 0.000 1.154 115 K CA -0.498 55.473 56.287 -0.526 0.000 1.111 115 K CB 0.850 33.384 32.500 0.057 0.000 0.975 115 K HN 0.090 nan 8.250 nan 0.000 0.462 116 V N -2.487 116.826 119.914 -1.001 0.000 3.114 116 V HA 0.494 4.614 4.120 0.000 0.000 0.308 116 V C -0.936 174.890 176.094 -0.447 0.000 1.168 116 V CA -1.437 60.490 62.300 -0.623 0.000 1.015 116 V CB 1.778 33.402 31.823 -0.332 0.000 1.050 116 V HN 0.164 nan 8.190 nan 0.000 0.433 117 L N 2.826 124.020 121.223 -0.048 0.000 2.331 117 L HA 0.641 4.981 4.340 0.000 0.000 0.278 117 L C -0.775 176.158 176.870 0.105 0.000 1.106 117 L CA 0.183 55.162 54.840 0.232 0.000 0.824 117 L CB 0.582 42.845 42.059 0.340 0.000 1.142 117 L HN 0.828 nan 8.230 nan 0.000 0.443 118 W N 2.946 124.251 121.300 0.009 0.000 2.497 118 W HA 0.555 5.214 4.660 -0.001 0.000 0.359 118 W C 0.022 176.638 176.519 0.162 0.000 1.131 118 W CA -0.507 56.854 57.345 0.027 0.000 1.280 118 W CB 1.315 30.773 29.460 -0.002 0.000 1.319 118 W HN 0.349 nan 8.180 nan 0.000 0.626 119 T N 4.466 119.240 114.554 0.367 0.000 2.744 119 T HA 0.351 4.701 4.350 0.000 0.000 0.291 119 T C -2.406 172.439 174.700 0.242 0.000 0.957 119 T CA -1.304 60.946 62.100 0.251 0.000 1.002 119 T CB 0.848 69.775 68.868 0.099 0.000 0.919 119 T HN -0.064 nan 8.240 nan 0.000 0.468 120 P HA 0.545 nan 4.420 nan 0.000 0.285 120 P C -0.721 176.442 177.300 -0.227 0.000 1.269 120 P CA -0.956 61.978 63.100 -0.275 0.000 0.844 120 P CB 1.151 32.607 31.700 -0.407 0.000 1.094 121 R N 1.101 121.374 120.500 -0.378 0.000 2.548 121 R HA 0.449 4.789 4.340 0.000 0.000 0.280 121 R C -1.543 174.603 176.300 -0.257 0.000 1.061 121 R CA -0.744 55.239 56.100 -0.195 0.000 0.915 121 R CB 1.566 31.811 30.300 -0.092 0.000 1.210 121 R HN 0.174 nan 8.270 nan 0.000 0.442 122 V N 6.080 125.914 119.914 -0.133 0.000 2.530 122 V HA 0.275 4.395 4.120 0.000 0.000 0.282 122 V C 0.428 176.478 176.094 -0.074 0.000 1.048 122 V CA -0.150 62.089 62.300 -0.102 0.000 0.997 122 V CB 1.128 32.962 31.823 0.019 0.000 0.987 122 V HN 0.609 nan 8.190 nan 0.000 0.477 123 L N 3.599 124.774 121.223 -0.081 0.000 2.331 123 L HA 0.403 4.743 4.340 0.000 0.000 0.268 123 L C 1.692 178.548 176.870 -0.023 0.000 1.015 123 L CA -0.283 54.525 54.840 -0.053 0.000 0.807 123 L CB 1.699 43.720 42.059 -0.062 0.000 1.293 123 L HN 0.747 nan 8.230 nan 0.000 0.451 124 S N 0.250 115.941 115.700 -0.016 0.000 2.419 124 S HA -0.136 4.334 4.470 0.000 0.000 0.233 124 S C 0.788 175.390 174.600 0.005 0.000 1.016 124 S CA 1.488 59.686 58.200 -0.003 0.000 0.974 124 S CB -0.334 62.864 63.200 -0.003 0.000 0.786 124 S HN 0.879 nan 8.310 nan 0.000 0.492 125 N N 0.195 118.896 118.700 0.002 0.000 2.547 125 N HA 0.473 5.213 4.740 0.000 0.000 0.285 125 N C 0.130 175.650 175.510 0.016 0.000 1.600 125 N CA 0.070 53.129 53.050 0.014 0.000 0.872 125 N CB 0.463 38.961 38.487 0.019 0.000 1.412 125 N HN 0.531 nan 8.380 nan 0.000 0.489 126 G N -1.000 107.801 108.800 0.002 0.000 2.360 126 G HA2 0.452 4.412 3.960 0.000 0.000 0.276 126 G HA3 0.452 4.412 3.960 0.000 0.000 0.276 126 G C -2.209 172.653 174.900 -0.064 0.000 1.256 126 G CA 0.004 45.105 45.100 0.002 0.000 0.890 126 G HN 0.724 nan 8.290 nan 0.000 0.486 127 V N -0.560 119.289 119.914 -0.108 0.000 3.012 127 V HA 0.852 4.972 4.120 0.000 0.000 0.307 127 V C -1.374 174.479 176.094 -0.401 0.000 1.166 127 V CA -0.184 61.914 62.300 -0.337 0.000 0.974 127 V CB 1.885 33.364 31.823 -0.574 0.000 1.040 127 V HN 1.254 nan 8.190 nan 0.000 0.428 128 Q N 3.892 123.375 119.800 -0.528 0.000 2.356 128 Q HA 0.624 4.965 4.340 0.000 0.000 0.270 128 Q C -2.185 173.512 176.000 -0.506 0.000 1.058 128 Q CA -0.594 54.994 55.803 -0.358 0.000 0.802 128 Q CB 2.090 30.761 28.738 -0.111 0.000 1.303 128 Q HN 0.729 nan 8.270 nan 0.000 0.444 129 F N 1.359 121.334 119.950 0.041 0.000 2.469 129 F HA 0.559 5.088 4.527 0.003 0.000 0.332 129 F C 0.050 176.033 175.800 0.305 0.000 1.103 129 F CA -0.459 57.619 58.000 0.131 0.000 0.979 129 F CB 2.305 41.309 39.000 0.007 0.000 1.137 129 F HN 0.581 nan 8.300 nan 0.000 0.463 130 S N 3.208 119.172 115.700 0.440 0.000 2.595 130 S HA 0.892 5.362 4.470 0.000 0.000 0.281 130 S C -1.077 173.444 174.600 -0.132 0.000 1.117 130 S CA -1.019 57.222 58.200 0.069 0.000 0.873 130 S CB 2.937 65.983 63.200 -0.258 0.000 1.108 130 S HN 0.832 nan 8.310 nan 0.000 0.477 131 R N 0.458 120.625 120.500 -0.556 0.000 2.739 131 R HA 0.436 4.776 4.340 0.000 0.000 0.266 131 R C -2.187 173.674 176.300 -0.732 0.000 1.044 131 R CA -0.658 54.990 56.100 -0.752 0.000 0.885 131 R CB 0.956 30.375 30.300 -1.467 0.000 1.260 131 R HN 0.823 nan 8.270 nan 0.000 0.477 132 I N 1.978 122.212 120.570 -0.559 0.000 2.354 132 I HA 0.203 4.373 4.170 0.000 0.000 0.292 132 I C 0.057 175.934 176.117 -0.400 0.000 0.989 132 I CA -0.560 60.482 61.300 -0.430 0.000 1.188 132 I CB 1.959 39.789 38.000 -0.282 0.000 1.342 132 I HN 0.450 nan 8.210 nan 0.000 0.457 133 S N 8.721 124.216 115.700 -0.341 0.000 2.410 133 S HA 0.452 4.922 4.470 0.000 0.000 0.304 133 S C -2.338 172.201 174.600 -0.103 0.000 1.095 133 S CA -1.555 56.515 58.200 -0.215 0.000 1.089 133 S CB 0.592 63.744 63.200 -0.079 0.000 0.968 133 S HN 0.279 nan 8.310 nan 0.000 0.480 134 P HA 0.170 nan 4.420 nan 0.000 0.274 134 P C -0.690 176.617 177.300 0.011 0.000 1.237 134 P CA -0.409 62.670 63.100 -0.036 0.000 0.793 134 P CB 0.313 31.993 31.700 -0.033 0.000 0.977 135 D N 0.124 120.535 120.400 0.019 0.000 2.450 135 D HA 0.279 4.919 4.640 0.000 0.000 0.247 135 D C 1.371 177.709 176.300 0.063 0.000 1.162 135 D CA 1.463 55.490 54.000 0.046 0.000 0.879 135 D CB -0.427 40.397 40.800 0.041 0.000 1.163 135 D HN 0.676 nan 8.370 nan 0.000 0.472 136 G N 3.224 112.080 108.800 0.094 0.000 2.213 136 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 136 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 136 G C 0.305 175.279 174.900 0.123 0.000 0.992 136 G CA 0.081 45.243 45.100 0.102 0.000 0.632 136 G HN 0.715 nan 8.290 nan 0.000 0.511 137 E N 1.300 121.575 120.200 0.126 0.000 2.493 137 E HA 0.261 4.611 4.350 0.000 0.000 0.255 137 E C 0.794 177.542 176.600 0.247 0.000 0.999 137 E CA 0.557 57.041 56.400 0.142 0.000 0.934 137 E CB 0.069 29.828 29.700 0.099 0.000 0.940 137 E HN 0.260 nan 8.360 nan 0.000 0.473 138 E N 2.797 123.117 120.200 0.201 0.000 3.170 138 E HA -0.281 4.069 4.350 0.000 0.000 0.284 138 E C 0.643 177.365 176.600 0.203 0.000 0.967 138 E CA 1.215 57.761 56.400 0.242 0.000 0.919 138 E CB -1.729 28.172 29.700 0.336 0.000 1.469 138 E HN 1.032 nan 8.360 nan 0.000 0.444 139 G N -1.192 107.696 108.800 0.148 0.000 2.175 139 G HA2 -0.358 3.602 3.960 0.000 0.000 0.244 139 G HA3 -0.358 3.602 3.960 0.000 0.000 0.244 139 G C -0.056 174.825 174.900 -0.032 0.000 0.982 139 G CA 0.298 45.422 45.100 0.041 0.000 0.641 139 G HN 0.225 nan 8.290 nan 0.000 0.527 140 Y N 1.981 122.323 120.300 0.070 0.000 2.304 140 Y HA 0.487 5.037 4.550 0.001 0.000 0.328 140 Y C -1.499 174.372 175.900 -0.049 0.000 1.123 140 Y CA -2.038 56.078 58.100 0.028 0.000 1.218 140 Y CB 1.151 39.620 38.460 0.016 0.000 1.207 140 Y HN 0.011 nan 8.280 nan 0.000 0.495 141 P HA 0.295 nan 4.420 nan 0.000 0.277 141 P C -0.135 177.168 177.300 0.005 0.000 1.240 141 P CA -0.005 63.043 63.100 -0.087 0.000 0.798 141 P CB 1.242 32.726 31.700 -0.361 0.000 0.979 142 G N 0.870 109.689 108.800 0.032 0.000 2.767 142 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 142 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 142 G C -0.811 174.105 174.900 0.028 0.000 1.213 142 G CA -0.681 44.437 45.100 0.030 0.000 0.803 142 G HN 0.735 nan 8.290 nan 0.000 0.603 143 E N 0.324 120.533 120.200 0.015 0.000 2.194 143 E HA 0.492 4.842 4.350 0.000 0.000 0.284 143 E C -0.357 176.233 176.600 -0.017 0.000 1.035 143 E CA -0.812 55.583 56.400 -0.009 0.000 0.836 143 E CB 0.817 30.509 29.700 -0.014 0.000 1.070 143 E HN 0.617 nan 8.360 nan 0.000 0.401 144 L N 4.900 126.098 121.223 -0.042 0.000 2.313 144 L HA 0.394 4.734 4.340 0.000 0.000 0.283 144 L C -1.043 175.747 176.870 -0.134 0.000 1.013 144 L CA -0.352 54.461 54.840 -0.046 0.000 0.816 144 L CB 1.241 43.293 42.059 -0.011 0.000 1.236 144 L HN 0.392 nan 8.230 nan 0.000 0.419 145 K N 4.309 124.628 120.400 -0.134 0.000 2.234 145 K HA 0.637 4.957 4.320 0.000 0.000 0.277 145 K C -1.285 175.095 176.600 -0.366 0.000 1.038 145 K CA -0.542 55.538 56.287 -0.345 0.000 0.888 145 K CB 1.534 33.847 32.500 -0.311 0.000 1.091 145 K HN 0.431 nan 8.250 nan 0.000 0.467 146 V N 2.999 122.610 119.914 -0.504 0.000 2.769 146 V HA 0.483 4.603 4.120 0.000 0.000 0.312 146 V C -0.756 175.214 176.094 -0.207 0.000 1.061 146 V CA -1.081 61.126 62.300 -0.155 0.000 0.931 146 V CB 1.647 33.508 31.823 0.064 0.000 1.010 146 V HN 0.733 nan 8.190 nan 0.000 0.433 147 W N 2.128 123.592 121.300 0.274 0.000 2.900 147 W HA 0.681 5.342 4.660 0.001 0.000 0.336 147 W C -1.435 175.171 176.519 0.145 0.000 1.064 147 W CA -0.638 56.842 57.345 0.225 0.000 1.237 147 W CB 2.294 31.816 29.460 0.104 0.000 1.391 147 W HN 0.301 nan 8.180 nan 0.000 0.468 148 V N 2.733 122.811 119.914 0.273 0.000 2.444 148 V HA 0.463 4.583 4.120 0.000 0.000 0.294 148 V C -0.120 175.903 176.094 -0.119 0.000 1.022 148 V CA -0.380 61.854 62.300 -0.111 0.000 0.850 148 V CB 1.864 33.482 31.823 -0.341 0.000 0.992 148 V HN 0.462 nan 8.190 nan 0.000 0.426 149 T N 4.796 119.167 114.554 -0.305 0.000 2.812 149 T HA 0.628 4.978 4.350 0.000 0.000 0.282 149 T C -1.081 173.408 174.700 -0.351 0.000 0.990 149 T CA -0.332 61.632 62.100 -0.227 0.000 0.960 149 T CB 0.876 69.648 68.868 -0.160 0.000 0.948 149 T HN 0.416 nan 8.240 nan 0.000 0.438 150 Y N 2.111 122.358 120.300 -0.089 0.000 2.335 150 Y HA 0.572 5.122 4.550 -0.001 0.000 0.338 150 Y C 1.039 176.905 175.900 -0.057 0.000 0.977 150 Y CA -0.761 57.301 58.100 -0.063 0.000 1.114 150 Y CB 1.767 40.226 38.460 -0.002 0.000 1.182 150 Y HN 0.700 nan 8.280 nan 0.000 0.463 151 T N 1.174 115.787 114.554 0.100 0.000 2.906 151 T HA 0.703 5.053 4.350 0.000 0.000 0.295 151 T C -1.655 173.102 174.700 0.096 0.000 1.061 151 T CA -0.875 61.264 62.100 0.065 0.000 1.000 151 T CB 1.871 70.747 68.868 0.013 0.000 1.103 151 T HN 0.408 nan 8.240 nan 0.000 0.486 152 L N 1.791 123.065 121.223 0.085 0.000 2.362 152 L HA 0.802 5.142 4.340 0.000 0.000 0.275 152 L C -1.488 175.435 176.870 0.089 0.000 0.998 152 L CA -0.175 54.727 54.840 0.103 0.000 0.820 152 L CB 1.840 43.956 42.059 0.094 0.000 1.270 152 L HN 0.941 nan 8.230 nan 0.000 0.415 153 D N 3.984 124.449 120.400 0.109 0.000 2.336 153 D HA 0.573 5.213 4.640 0.000 0.000 0.248 153 D C 0.483 176.845 176.300 0.103 0.000 1.326 153 D CA 0.769 54.825 54.000 0.093 0.000 0.973 153 D CB 0.995 41.849 40.800 0.091 0.000 1.255 153 D HN 0.894 nan 8.370 nan 0.000 0.558 154 G N 3.220 112.072 108.800 0.087 0.000 2.565 154 G HA2 -0.235 3.725 3.960 0.000 0.000 0.295 154 G HA3 -0.235 3.725 3.960 0.000 0.000 0.295 154 G C 0.894 175.865 174.900 0.118 0.000 1.165 154 G CA 0.214 45.366 45.100 0.087 0.000 0.977 154 G HN 1.077 nan 8.290 nan 0.000 0.546 155 G N 0.600 109.487 108.800 0.144 0.000 3.523 155 G HA2 0.500 4.460 3.960 0.000 0.000 0.270 155 G HA3 0.500 4.460 3.960 0.000 0.000 0.270 155 G C 0.238 175.323 174.900 0.309 0.000 1.134 155 G CA 1.086 46.314 45.100 0.213 0.000 0.825 155 G HN 0.774 nan 8.290 nan 0.000 0.534 156 E N 0.418 120.769 120.200 0.251 0.000 2.165 156 E HA 0.512 4.862 4.350 0.000 0.000 0.266 156 E C -1.329 175.443 176.600 0.286 0.000 0.889 156 E CA -0.847 55.718 56.400 0.275 0.000 0.756 156 E CB 1.540 31.369 29.700 0.215 0.000 1.131 156 E HN 0.065 nan 8.360 nan 0.000 0.411 157 L N 6.217 127.660 121.223 0.366 0.000 2.287 157 L HA 0.516 4.856 4.340 0.000 0.000 0.287 157 L C -1.472 175.595 176.870 0.328 0.000 1.022 157 L CA -0.245 54.802 54.840 0.345 0.000 0.814 157 L CB 0.957 43.260 42.059 0.407 0.000 1.217 157 L HN 0.559 nan 8.230 nan 0.000 0.420 158 I N 5.621 126.290 120.570 0.163 0.000 2.377 158 I HA 0.489 4.659 4.170 0.000 0.000 0.293 158 I C -0.737 175.341 176.117 -0.065 0.000 0.987 158 I CA -0.616 60.650 61.300 -0.056 0.000 1.185 158 I CB 1.835 39.714 38.000 -0.203 0.000 1.341 158 I HN 0.280 nan 8.210 nan 0.000 0.455 159 V N 5.867 125.674 119.914 -0.178 0.000 2.444 159 V HA 0.469 4.589 4.120 0.000 0.000 0.294 159 V C -0.368 175.427 176.094 -0.499 0.000 1.022 159 V CA -0.721 61.362 62.300 -0.361 0.000 0.850 159 V CB 1.574 33.230 31.823 -0.279 0.000 0.992 159 V HN 0.799 nan 8.190 nan 0.000 0.426 160 N N 3.072 121.430 118.700 -0.571 0.000 2.269 160 N HA 0.530 5.270 4.740 0.000 0.000 0.304 160 N C -2.039 173.185 175.510 -0.477 0.000 1.072 160 N CA -0.358 52.441 53.050 -0.417 0.000 0.802 160 N CB 2.620 40.941 38.487 -0.277 0.000 1.348 160 N HN 0.547 nan 8.380 nan 0.000 0.484 161 Y N 0.974 121.272 120.300 -0.003 0.000 2.409 161 Y HA 0.544 5.094 4.550 0.001 0.000 0.343 161 Y C 0.062 176.086 175.900 0.207 0.000 0.973 161 Y CA -0.859 57.334 58.100 0.156 0.000 1.064 161 Y CB 1.843 40.478 38.460 0.292 0.000 1.207 161 Y HN 0.451 nan 8.280 nan 0.000 0.452 162 R N 1.317 122.116 120.500 0.498 0.000 2.651 162 R HA 0.924 5.265 4.340 0.000 0.000 0.278 162 R C -1.702 174.999 176.300 0.667 0.000 1.010 162 R CA -0.723 55.656 56.100 0.465 0.000 0.896 162 R CB 2.098 32.530 30.300 0.221 0.000 1.211 162 R HN 0.848 nan 8.270 nan 0.000 0.456 163 A N 2.116 125.298 122.820 0.603 0.000 2.604 163 A HA 0.601 4.921 4.320 0.000 0.000 0.295 163 A C -1.767 176.051 177.584 0.389 0.000 1.067 163 A CA -0.703 51.624 52.037 0.484 0.000 0.683 163 A CB 2.014 21.174 19.000 0.266 0.000 1.281 163 A HN 0.563 nan 8.150 nan 0.000 0.407 164 Q N 0.057 120.050 119.800 0.323 0.000 2.323 164 Q HA 0.657 4.997 4.340 0.000 0.000 0.271 164 Q C -0.591 175.484 176.000 0.125 0.000 1.048 164 Q CA -0.649 55.292 55.803 0.231 0.000 0.792 164 Q CB 2.541 31.456 28.738 0.295 0.000 1.280 164 Q HN 1.140 nan 8.270 nan 0.000 0.441 165 A N 0.861 123.737 122.820 0.092 0.000 2.325 165 A HA 0.502 4.822 4.320 0.000 0.000 0.333 165 A C 0.602 178.216 177.584 0.050 0.000 1.155 165 A CA -0.446 51.623 52.037 0.053 0.000 0.814 165 A CB 1.062 20.085 19.000 0.039 0.000 1.206 165 A HN 0.823 nan 8.150 nan 0.000 0.482 166 S N 0.773 116.495 115.700 0.036 0.000 2.548 166 S HA 0.215 4.686 4.470 0.000 0.000 0.215 166 S C 0.466 175.088 174.600 0.037 0.000 0.976 166 S CA 0.360 58.581 58.200 0.036 0.000 0.908 166 S CB -0.029 63.188 63.200 0.027 0.000 0.781 166 S HN 0.749 nan 8.310 nan 0.000 0.519 167 Q N -0.375 119.446 119.800 0.036 0.000 2.472 167 Q HA 0.606 4.946 4.340 0.000 0.000 0.281 167 Q C -1.581 174.438 176.000 0.033 0.000 0.997 167 Q CA -0.722 55.104 55.803 0.039 0.000 0.828 167 Q CB 2.248 31.012 28.738 0.043 0.000 1.443 167 Q HN 0.385 nan 8.270 nan 0.000 0.390 168 A N 1.382 124.226 122.820 0.039 0.000 2.566 168 A HA 0.372 4.692 4.320 0.000 0.000 0.245 168 A C -0.136 177.457 177.584 0.016 0.000 1.056 168 A CA 1.064 53.121 52.037 0.035 0.000 0.757 168 A CB 0.253 19.283 19.000 0.050 0.000 0.979 168 A HN 0.487 nan 8.150 nan 0.000 0.508 169 T N 3.780 118.336 114.554 0.003 0.000 2.885 169 T HA 0.620 4.970 4.350 0.000 0.000 0.322 169 T C -3.229 171.435 174.700 -0.059 0.000 1.387 169 T CA -1.147 60.944 62.100 -0.015 0.000 1.041 169 T CB 1.841 70.708 68.868 -0.001 0.000 1.287 169 T HN 0.436 nan 8.240 nan 0.000 0.491 170 P HA 0.527 nan 4.420 nan 0.000 0.279 170 P C -1.264 175.903 177.300 -0.222 0.000 1.239 170 P CA -0.357 62.634 63.100 -0.182 0.000 0.789 170 P CB 1.063 32.574 31.700 -0.316 0.000 0.933 171 V N 3.009 122.765 119.914 -0.262 0.000 2.777 171 V HA 0.435 4.555 4.120 0.000 0.000 0.306 171 V C -0.538 175.309 176.094 -0.412 0.000 1.112 171 V CA -0.343 61.703 62.300 -0.424 0.000 0.917 171 V CB 1.953 33.425 31.823 -0.585 0.000 1.018 171 V HN 0.581 nan 8.190 nan 0.000 0.426 172 N N 4.232 122.697 118.700 -0.392 0.000 2.701 172 N HA 0.483 5.224 4.740 0.000 0.000 0.258 172 N C -1.492 173.853 175.510 -0.274 0.000 1.262 172 N CA -0.252 52.651 53.050 -0.245 0.000 0.780 172 N CB 0.891 39.284 38.487 -0.157 0.000 1.380 172 N HN 0.622 nan 8.380 nan 0.000 0.548 173 L N 1.001 122.057 121.223 -0.278 0.000 2.322 173 L HA 0.761 5.102 4.340 0.000 0.000 0.279 173 L C 0.696 177.231 176.870 -0.559 0.000 1.036 173 L CA -0.549 54.070 54.840 -0.368 0.000 0.807 173 L CB 1.953 43.825 42.059 -0.313 0.000 1.226 173 L HN 0.356 nan 8.230 nan 0.000 0.433 174 T N 0.570 114.908 114.554 -0.361 0.000 2.711 174 T HA 0.293 4.643 4.350 0.000 0.000 0.302 174 T C -1.831 172.934 174.700 0.107 0.000 1.373 174 T CA -0.684 61.307 62.100 -0.183 0.000 1.000 174 T CB 1.907 70.733 68.868 -0.070 0.000 1.483 174 T HN 0.666 nan 8.240 nan 0.000 0.499 175 N N 0.864 119.706 118.700 0.235 0.000 2.314 175 N HA 0.223 4.963 4.740 0.000 0.000 0.294 175 N C -1.088 174.526 175.510 0.173 0.000 1.029 175 N CA -0.254 52.944 53.050 0.246 0.000 0.845 175 N CB 1.388 40.067 38.487 0.321 0.000 1.321 175 N HN 0.700 nan 8.380 nan 0.000 0.481 176 H N 2.343 121.429 119.070 0.027 0.000 2.591 176 H HA 0.248 4.804 4.556 -0.000 0.000 0.302 176 H C -0.455 174.869 175.328 -0.008 0.000 1.163 176 H CA -0.074 55.958 56.048 -0.027 0.000 1.049 176 H CB 0.064 29.774 29.762 -0.086 0.000 1.543 176 H HN 0.378 nan 8.280 nan 0.000 0.523 177 S N 0.940 116.611 115.700 -0.048 0.000 2.564 177 S HA 0.102 4.572 4.470 0.000 0.000 0.278 177 S C -0.554 173.804 174.600 -0.404 0.000 1.333 177 S CA -0.095 57.954 58.200 -0.251 0.000 1.048 177 S CB 0.328 63.097 63.200 -0.718 0.000 0.900 177 S HN 0.291 nan 8.310 nan 0.000 0.505 178 Y N 1.882 121.941 120.300 -0.401 0.000 2.328 178 Y HA 0.503 5.053 4.550 -0.000 0.000 0.337 178 Y C -0.153 175.369 175.900 -0.631 0.000 1.008 178 Y CA -0.718 57.167 58.100 -0.358 0.000 1.129 178 Y CB 0.567 38.952 38.460 -0.125 0.000 1.185 178 Y HN 0.497 nan 8.280 nan 0.000 0.476 179 F N 1.890 121.557 119.950 -0.472 0.000 2.523 179 F HA 0.481 5.008 4.527 -0.000 0.000 0.329 179 F C 0.070 175.607 175.800 -0.439 0.000 1.061 179 F CA -0.923 56.764 58.000 -0.521 0.000 0.967 179 F CB 1.604 40.115 39.000 -0.814 0.000 1.218 179 F HN 0.387 nan 8.300 nan 0.000 0.480 180 N N 2.249 121.022 118.700 0.121 0.000 2.629 180 N HA 0.171 4.911 4.740 0.000 0.000 0.277 180 N C -0.285 175.400 175.510 0.293 0.000 1.188 180 N CA -0.226 52.949 53.050 0.208 0.000 0.835 180 N CB 1.253 39.798 38.487 0.096 0.000 1.420 180 N HN 0.467 nan 8.380 nan 0.000 0.542 181 L N 2.453 124.006 121.223 0.550 0.000 2.275 181 L HA 0.134 4.474 4.340 0.000 0.000 0.215 181 L C 2.137 178.933 176.870 -0.123 0.000 1.119 181 L CA 1.544 56.519 54.840 0.225 0.000 0.790 181 L CB -0.363 41.809 42.059 0.190 0.000 0.919 181 L HN 0.734 nan 8.230 nan 0.000 0.443 182 A N -1.215 121.407 122.820 -0.330 0.000 2.238 182 A HA 0.515 4.835 4.320 0.000 0.000 0.208 182 A C 1.052 178.607 177.584 -0.049 0.000 1.177 182 A CA 0.650 52.441 52.037 -0.409 0.000 0.804 182 A CB -0.587 18.170 19.000 -0.405 0.000 0.823 182 A HN 0.425 nan 8.150 nan 0.000 0.482 183 G N -0.916 107.891 108.800 0.011 0.000 2.841 183 G HA2 -0.028 3.932 3.960 0.000 0.000 0.684 183 G HA3 -0.028 3.932 3.960 0.000 0.000 0.684 183 G C 0.206 175.132 174.900 0.043 0.000 1.273 183 G CA 0.119 45.238 45.100 0.031 0.000 0.811 183 G HN 0.450 nan 8.290 nan 0.000 0.631 184 Q N 0.983 120.799 119.800 0.028 0.000 2.152 184 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 184 Q C 2.364 178.421 176.000 0.096 0.000 0.985 184 Q CA 2.754 58.578 55.803 0.034 0.000 0.863 184 Q CB -0.162 28.576 28.738 -0.001 0.000 0.904 184 Q HN 1.622 nan 8.270 nan 0.000 0.422 185 A N 0.808 123.666 122.820 0.063 0.000 2.252 185 A HA 0.107 4.427 4.320 0.000 0.000 0.207 185 A C 0.671 178.289 177.584 0.056 0.000 1.194 185 A CA 0.254 52.321 52.037 0.049 0.000 0.809 185 A CB -0.086 18.916 19.000 0.003 0.000 0.814 185 A HN 0.361 nan 8.150 nan 0.000 0.482 186 S N 1.194 116.938 115.700 0.073 0.000 2.576 186 S HA 0.275 4.746 4.470 0.000 0.000 0.276 186 S C -1.550 173.106 174.600 0.094 0.000 1.339 186 S CA -0.754 57.494 58.200 0.079 0.000 1.039 186 S CB 0.671 63.923 63.200 0.088 0.000 0.902 186 S HN 0.300 nan 8.310 nan 0.000 0.516 187 P HA 0.024 nan 4.420 nan 0.000 0.222 187 P C -0.091 177.272 177.300 0.105 0.000 1.153 187 P CA 0.901 64.053 63.100 0.086 0.000 0.798 187 P CB -0.097 31.642 31.700 0.065 0.000 0.796 188 N N -1.200 117.566 118.700 0.110 0.000 3.106 188 N HA 0.258 4.998 4.740 0.000 0.000 0.253 188 N C -0.151 175.416 175.510 0.096 0.000 1.506 188 N CA -0.935 52.186 53.050 0.118 0.000 0.876 188 N CB 0.080 38.643 38.487 0.128 0.000 1.452 188 N HN -0.162 nan 8.380 nan 0.000 0.542 189 I N -3.889 116.709 120.570 0.048 0.000 3.936 189 I HA 0.454 4.624 4.170 0.000 0.000 0.330 189 I C 0.126 176.288 176.117 0.073 0.000 1.509 189 I CA -0.453 60.770 61.300 -0.128 0.000 1.126 189 I CB -0.107 37.700 38.000 -0.321 0.000 1.115 189 I HN 0.243 nan 8.210 nan 0.000 0.424 190 N N 3.321 122.105 118.700 0.141 0.000 2.132 190 N HA -0.224 4.516 4.740 0.000 0.000 0.191 190 N C 1.214 176.839 175.510 0.191 0.000 1.015 190 N CA 2.241 55.382 53.050 0.152 0.000 0.864 190 N CB -0.269 38.298 38.487 0.134 0.000 1.006 190 N HN 0.679 nan 8.380 nan 0.000 0.430 191 D N -1.231 119.328 120.400 0.265 0.000 2.352 191 D HA -0.043 4.597 4.640 0.000 0.000 0.232 191 D C -0.168 176.301 176.300 0.283 0.000 1.055 191 D CA 0.207 54.353 54.000 0.243 0.000 0.891 191 D CB -0.689 40.259 40.800 0.247 0.000 0.897 191 D HN 0.245 nan 8.370 nan 0.000 0.529 192 H N 0.420 119.559 119.070 0.116 0.000 2.481 192 H HA 0.431 4.987 4.556 -0.000 0.000 0.339 192 H C -0.378 174.957 175.328 0.011 0.000 1.131 192 H CA -0.489 55.611 56.048 0.087 0.000 1.301 192 H CB 0.867 30.658 29.762 0.047 0.000 1.476 192 H HN -0.011 nan 8.280 nan 0.000 0.529 193 E N 1.816 122.061 120.200 0.076 0.000 2.115 193 E HA 0.383 4.733 4.350 0.000 0.000 0.282 193 E C -1.112 175.465 176.600 -0.037 0.000 0.987 193 E CA -0.557 55.859 56.400 0.027 0.000 0.797 193 E CB 0.700 30.447 29.700 0.078 0.000 1.086 193 E HN 0.256 nan 8.360 nan 0.000 0.397 194 V N 3.404 123.234 119.914 -0.141 0.000 2.555 194 V HA 0.486 4.606 4.120 0.000 0.000 0.302 194 V C -0.272 175.625 176.094 -0.329 0.000 1.038 194 V CA -0.725 61.396 62.300 -0.297 0.000 0.887 194 V CB 2.138 33.698 31.823 -0.438 0.000 0.991 194 V HN 0.683 nan 8.190 nan 0.000 0.434 195 T N 5.351 119.698 114.554 -0.344 0.000 2.879 195 T HA 0.680 5.030 4.350 0.000 0.000 0.290 195 T C -0.599 173.858 174.700 -0.405 0.000 0.993 195 T CA -0.204 61.721 62.100 -0.292 0.000 0.975 195 T CB 1.242 70.045 68.868 -0.109 0.000 0.981 195 T HN 0.410 nan 8.240 nan 0.000 0.439 196 I N 2.196 122.487 120.570 -0.464 0.000 2.418 196 I HA 0.296 4.466 4.170 0.000 0.000 0.287 196 I C 0.375 176.317 176.117 -0.291 0.000 1.008 196 I CA -0.730 60.245 61.300 -0.542 0.000 1.104 196 I CB 2.289 39.734 38.000 -0.924 0.000 1.264 196 I HN 0.640 nan 8.210 nan 0.000 0.438 197 E N 5.851 125.926 120.200 -0.209 0.000 1.999 197 E HA 0.413 4.763 4.350 0.000 0.000 0.296 197 E C -0.604 175.975 176.600 -0.035 0.000 1.187 197 E CA -0.191 56.188 56.400 -0.036 0.000 1.229 197 E CB 0.288 30.065 29.700 0.129 0.000 1.131 197 E HN 0.649 nan 8.360 nan 0.000 0.478 198 A N 2.770 125.577 122.820 -0.021 0.000 2.393 198 A HA 0.335 4.655 4.320 0.000 0.000 0.306 198 A C -0.230 177.391 177.584 0.061 0.000 1.050 198 A CA -0.788 51.279 52.037 0.049 0.000 0.724 198 A CB 1.323 20.420 19.000 0.162 0.000 1.248 198 A HN 0.418 nan 8.150 nan 0.000 0.424 199 D N 0.586 121.014 120.400 0.048 0.000 2.355 199 D HA 0.093 4.733 4.640 0.000 0.000 0.206 199 D C 0.980 177.309 176.300 0.049 0.000 1.010 199 D CA 1.865 55.891 54.000 0.044 0.000 0.875 199 D CB 0.547 41.365 40.800 0.030 0.000 0.966 199 D HN 0.731 nan 8.370 nan 0.000 0.512 200 T N -1.926 112.640 114.554 0.021 0.000 2.888 200 T HA 0.605 4.955 4.350 0.000 0.000 0.288 200 T C -0.750 173.906 174.700 -0.072 0.000 1.063 200 T CA -0.918 61.167 62.100 -0.025 0.000 1.010 200 T CB 2.312 71.120 68.868 -0.101 0.000 1.214 200 T HN 0.115 nan 8.240 nan 0.000 0.533 201 Y N -0.863 119.202 120.300 -0.391 0.000 2.625 201 Y HA 0.719 5.269 4.550 -0.000 0.000 0.338 201 Y C -2.270 173.277 175.900 -0.587 0.000 1.123 201 Y CA -1.884 55.850 58.100 -0.609 0.000 1.046 201 Y CB 1.214 39.197 38.460 -0.795 0.000 1.299 201 Y HN 0.700 nan 8.280 nan 0.000 0.464 202 L N 4.474 125.227 121.223 -0.783 0.000 2.277 202 L HA 0.482 4.822 4.340 0.000 0.000 0.284 202 L C -2.466 174.053 176.870 -0.584 0.000 1.028 202 L CA -1.901 52.520 54.840 -0.698 0.000 0.835 202 L CB 1.209 42.963 42.059 -0.509 0.000 1.215 202 L HN 0.437 nan 8.230 nan 0.000 0.425 203 P HA 0.173 nan 4.420 nan 0.000 0.272 203 P C -0.515 176.723 177.300 -0.104 0.000 1.223 203 P CA -0.151 62.739 63.100 -0.349 0.000 0.784 203 P CB 1.349 32.838 31.700 -0.353 0.000 0.923 204 V N -1.779 118.153 119.914 0.030 0.000 3.155 204 V HA 0.648 4.768 4.120 0.000 0.000 0.313 204 V C -0.114 176.006 176.094 0.043 0.000 1.162 204 V CA -1.053 61.261 62.300 0.023 0.000 1.048 204 V CB 1.589 33.419 31.823 0.011 0.000 1.092 204 V HN 0.539 nan 8.190 nan 0.000 0.447 205 D N 0.018 120.440 120.400 0.036 0.000 2.511 205 D HA 0.202 4.842 4.640 0.000 0.000 0.276 205 D C 1.141 177.472 176.300 0.051 0.000 1.220 205 D CA 0.100 54.125 54.000 0.041 0.000 1.077 205 D CB 0.282 41.099 40.800 0.029 0.000 1.126 205 D HN 0.697 nan 8.370 nan 0.000 0.583 206 E N -0.646 119.584 120.200 0.049 0.000 2.273 206 E HA -0.212 4.138 4.350 0.000 0.000 0.198 206 E C 1.055 177.687 176.600 0.054 0.000 1.002 206 E CA 1.866 58.299 56.400 0.055 0.000 0.828 206 E CB -1.191 28.537 29.700 0.047 0.000 0.747 206 E HN 0.604 nan 8.360 nan 0.000 0.491 207 T N -1.314 113.265 114.554 0.042 0.000 3.176 207 T HA 0.389 4.739 4.350 0.000 0.000 0.263 207 T C 0.981 175.700 174.700 0.032 0.000 1.021 207 T CA -0.205 61.916 62.100 0.036 0.000 0.905 207 T CB -0.186 68.696 68.868 0.023 0.000 1.057 207 T HN 0.208 nan 8.240 nan 0.000 0.558 208 L N -0.281 120.965 121.223 0.038 0.000 4.140 208 L HA -0.109 4.231 4.340 0.000 0.000 0.406 208 L C -0.685 176.190 176.870 0.008 0.000 1.175 208 L CA 0.010 54.864 54.840 0.023 0.000 0.939 208 L CB -1.873 40.204 42.059 0.031 0.000 2.105 208 L HN 0.390 nan 8.230 nan 0.000 0.803 209 I N 1.174 121.755 120.570 0.018 0.000 2.392 209 I HA 0.445 4.615 4.170 0.000 0.000 0.295 209 I C -1.691 174.449 176.117 0.038 0.000 0.985 209 I CA -2.886 58.429 61.300 0.025 0.000 1.221 209 I CB 1.289 39.302 38.000 0.021 0.000 1.366 209 I HN -0.211 nan 8.210 nan 0.000 0.467 210 P HA 0.057 nan 4.420 nan 0.000 0.265 210 P C 1.005 178.347 177.300 0.070 0.000 1.193 210 P CA 0.091 63.243 63.100 0.087 0.000 0.765 210 P CB 0.221 32.055 31.700 0.223 0.000 0.823 211 T N 0.182 114.752 114.554 0.027 0.000 2.881 211 T HA -0.005 4.345 4.350 0.000 0.000 0.270 211 T C 1.413 176.126 174.700 0.023 0.000 1.068 211 T CA 1.448 63.554 62.100 0.011 0.000 1.131 211 T CB -0.856 68.001 68.868 -0.018 0.000 0.871 211 T HN 0.629 nan 8.240 nan 0.000 0.479 212 G N 0.489 109.341 108.800 0.087 0.000 2.316 212 G HA2 -0.180 3.780 3.960 0.000 0.000 0.203 212 G HA3 -0.180 3.780 3.960 0.000 0.000 0.203 212 G C -0.129 174.853 174.900 0.137 0.000 0.999 212 G CA 0.084 45.239 45.100 0.092 0.000 0.649 212 G HN 0.782 nan 8.290 nan 0.000 0.489 213 E N 0.669 120.890 120.200 0.036 0.000 2.354 213 E HA 0.477 4.827 4.350 0.000 0.000 0.269 213 E C -0.424 176.118 176.600 -0.097 0.000 1.036 213 E CA -0.372 56.012 56.400 -0.027 0.000 0.876 213 E CB 1.265 30.909 29.700 -0.094 0.000 1.009 213 E HN 0.085 nan 8.360 nan 0.000 0.416 214 V N 4.207 124.070 119.914 -0.086 0.000 2.240 214 V HA 0.323 4.443 4.120 0.000 0.000 0.265 214 V C -0.031 175.940 176.094 -0.205 0.000 1.073 214 V CA -0.384 61.805 62.300 -0.184 0.000 0.857 214 V CB 0.468 32.262 31.823 -0.048 0.000 1.114 214 V HN 0.696 nan 8.190 nan 0.000 0.469 215 A N 7.909 130.513 122.820 -0.361 0.000 2.331 215 A HA 0.808 5.128 4.320 0.000 0.000 0.283 215 A C -2.512 175.015 177.584 -0.095 0.000 1.142 215 A CA -1.641 50.238 52.037 -0.263 0.000 0.812 215 A CB 0.484 19.244 19.000 -0.400 0.000 1.074 215 A HN 0.513 nan 8.150 nan 0.000 0.497 216 P HA 0.100 nan 4.420 nan 0.000 0.268 216 P C 1.165 178.563 177.300 0.163 0.000 1.204 216 P CA -0.036 63.106 63.100 0.070 0.000 0.768 216 P CB 0.750 32.484 31.700 0.057 0.000 0.842 217 V N 1.021 121.029 119.914 0.156 0.000 2.591 217 V HA -0.096 4.024 4.120 0.000 0.000 0.249 217 V C 1.143 177.306 176.094 0.114 0.000 1.053 217 V CA 0.802 63.198 62.300 0.160 0.000 1.068 217 V CB -1.584 30.321 31.823 0.136 0.000 0.689 217 V HN 0.458 nan 8.190 nan 0.000 0.462 218 Q N 1.630 121.485 119.800 0.092 0.000 2.308 218 Q HA 0.303 4.643 4.340 0.000 0.000 0.313 218 Q C 1.186 177.243 176.000 0.095 0.000 1.075 218 Q CA 1.481 57.332 55.803 0.079 0.000 0.995 218 Q CB -0.173 28.604 28.738 0.064 0.000 1.107 218 Q HN 1.154 nan 8.270 nan 0.000 0.380 219 G N 2.437 111.297 108.800 0.100 0.000 2.159 219 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 219 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 219 G C 0.084 175.076 174.900 0.154 0.000 0.977 219 G CA 0.507 45.682 45.100 0.125 0.000 0.652 219 G HN 1.084 nan 8.290 nan 0.000 0.531 220 T N -3.886 110.735 114.554 0.112 0.000 2.910 220 T HA 0.807 5.157 4.350 0.000 0.000 0.287 220 T C 1.334 175.898 174.700 -0.225 0.000 1.050 220 T CA 0.372 62.519 62.100 0.078 0.000 1.011 220 T CB 1.766 70.738 68.868 0.174 0.000 1.195 220 T HN 1.376 nan 8.240 nan 0.000 0.540 221 A N -0.113 122.384 122.820 -0.538 0.000 2.206 221 A HA 0.273 4.593 4.320 0.000 0.000 0.211 221 A C 1.191 178.423 177.584 -0.587 0.000 1.158 221 A CA 0.283 51.552 52.037 -1.279 0.000 0.761 221 A CB -1.046 17.287 19.000 -1.112 0.000 0.801 221 A HN 0.740 nan 8.150 nan 0.000 0.473 222 F N -0.047 119.729 119.950 -0.290 0.000 2.773 222 F HA 0.126 4.653 4.527 -0.000 0.000 0.304 222 F C 0.624 176.366 175.800 -0.096 0.000 1.129 222 F CA -0.377 57.488 58.000 -0.224 0.000 1.378 222 F CB 0.196 38.679 39.000 -0.862 0.000 1.095 222 F HN 0.073 nan 8.300 nan 0.000 0.565 223 D N 1.527 121.915 120.400 -0.019 0.000 2.453 223 D HA 0.173 4.814 4.640 0.000 0.000 0.223 223 D C 0.327 176.557 176.300 -0.116 0.000 1.183 223 D CA 0.178 54.166 54.000 -0.020 0.000 0.933 223 D CB 0.257 41.059 40.800 0.002 0.000 1.038 223 D HN 0.259 nan 8.370 nan 0.000 0.513 224 L N 3.352 124.466 121.223 -0.182 0.000 2.965 224 L HA 0.312 4.652 4.340 0.000 0.000 0.254 224 L C 1.972 178.695 176.870 -0.244 0.000 1.220 224 L CA -0.326 54.322 54.840 -0.320 0.000 1.023 224 L CB 0.235 41.951 42.059 -0.571 0.000 1.355 224 L HN 0.051 nan 8.230 nan 0.000 0.545 225 R N 0.515 120.934 120.500 -0.136 0.000 2.189 225 R HA -0.003 4.337 4.340 0.000 0.000 0.223 225 R C 0.316 176.567 176.300 -0.080 0.000 1.092 225 R CA 0.878 56.927 56.100 -0.086 0.000 0.989 225 R CB 0.056 30.332 30.300 -0.040 0.000 0.876 225 R HN 0.267 nan 8.270 nan 0.000 0.457 226 K N 1.094 121.441 120.400 -0.088 0.000 2.221 226 K HA 0.278 4.598 4.320 0.000 0.000 0.258 226 K C -2.552 173.987 176.600 -0.101 0.000 0.944 226 K CA -2.496 53.748 56.287 -0.072 0.000 0.823 226 K CB 1.722 34.199 32.500 -0.038 0.000 1.113 226 K HN -0.204 nan 8.250 nan 0.000 0.431 227 P HA -0.067 nan 4.420 nan 0.000 0.264 227 P C -0.795 176.456 177.300 -0.082 0.000 1.183 227 P CA -0.285 62.758 63.100 -0.096 0.000 0.763 227 P CB 0.554 32.222 31.700 -0.053 0.000 0.807 228 V N -0.179 119.662 119.914 -0.123 0.000 2.925 228 V HA 0.469 4.589 4.120 0.000 0.000 0.311 228 V C -0.386 175.683 176.094 -0.040 0.000 1.104 228 V CA -1.021 61.228 62.300 -0.084 0.000 0.954 228 V CB 2.302 33.993 31.823 -0.219 0.000 1.022 228 V HN 0.415 nan 8.190 nan 0.000 0.427 229 E N 3.062 123.289 120.200 0.045 0.000 2.129 229 E HA 0.225 4.575 4.350 0.000 0.000 0.283 229 E C 0.936 177.608 176.600 0.119 0.000 1.080 229 E CA -0.159 56.284 56.400 0.073 0.000 0.867 229 E CB 1.296 31.043 29.700 0.079 0.000 1.056 229 E HN 0.876 nan 8.360 nan 0.000 0.404 230 L N 4.141 125.427 121.223 0.105 0.000 1.997 230 L HA -0.326 4.014 4.340 0.000 0.000 0.227 230 L C 1.964 178.942 176.870 0.180 0.000 1.087 230 L CA 2.266 57.196 54.840 0.149 0.000 0.797 230 L CB -0.802 41.328 42.059 0.119 0.000 0.902 230 L HN 0.753 nan 8.230 nan 0.000 0.441 231 G N -0.770 108.114 108.800 0.140 0.000 2.679 231 G HA2 -0.366 3.594 3.960 0.000 0.000 0.217 231 G HA3 -0.366 3.594 3.960 0.000 0.000 0.217 231 G C 1.587 176.552 174.900 0.107 0.000 1.267 231 G CA 1.106 46.276 45.100 0.117 0.000 0.799 231 G HN 0.334 nan 8.290 nan 0.000 0.606 232 K N -0.392 120.070 120.400 0.103 0.000 2.059 232 K HA -0.287 4.033 4.320 0.000 0.000 0.212 232 K C 2.231 178.891 176.600 0.101 0.000 1.050 232 K CA 2.139 58.472 56.287 0.077 0.000 0.927 232 K CB -0.367 32.181 32.500 0.079 0.000 0.714 232 K HN 0.531 nan 8.250 nan 0.000 0.447 233 H N 0.440 119.565 119.070 0.092 0.000 2.290 233 H HA -0.080 4.476 4.556 0.000 0.000 0.298 233 H C 2.067 177.495 175.328 0.167 0.000 1.087 233 H CA 2.156 58.309 56.048 0.175 0.000 1.291 233 H CB -0.202 29.653 29.762 0.154 0.000 1.369 233 H HN 0.117 nan 8.280 nan 0.000 0.492 234 L N 0.143 121.459 121.223 0.154 0.000 2.042 234 L HA -0.244 4.096 4.340 0.000 0.000 0.210 234 L C 2.772 179.597 176.870 -0.076 0.000 1.076 234 L CA 1.866 56.705 54.840 -0.001 0.000 0.749 234 L CB -0.595 41.464 42.059 -0.000 0.000 0.893 234 L HN 0.510 nan 8.230 nan 0.000 0.432 235 Q N 0.209 119.973 119.800 -0.061 0.000 2.020 235 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 235 Q C 1.631 177.409 176.000 -0.369 0.000 0.982 235 Q CA 2.008 57.728 55.803 -0.137 0.000 0.838 235 Q CB -0.048 28.650 28.738 -0.066 0.000 0.899 235 Q HN 0.438 nan 8.270 nan 0.000 0.423 236 D N -0.395 119.799 120.400 -0.345 0.000 2.265 236 D HA -0.135 4.505 4.640 0.000 0.000 0.208 236 D C 0.939 176.675 176.300 -0.940 0.000 0.977 236 D CA 0.974 54.622 54.000 -0.587 0.000 0.871 236 D CB -0.071 40.450 40.800 -0.465 0.000 0.925 236 D HN 0.312 nan 8.370 nan 0.000 0.485 237 F N -0.387 119.227 119.950 -0.560 0.000 2.695 237 F HA 0.116 4.643 4.527 0.000 0.000 0.303 237 F C 0.375 175.994 175.800 -0.303 0.000 1.091 237 F CA -0.203 57.531 58.000 -0.443 0.000 1.300 237 F CB 0.001 38.722 39.000 -0.464 0.000 1.071 237 F HN -0.045 nan 8.300 nan 0.000 0.578 238 H N 0.172 119.213 119.070 -0.049 0.000 2.756 238 H HA -0.157 4.400 4.556 0.000 0.000 0.315 238 H C -0.130 175.170 175.328 -0.046 0.000 1.210 238 H CA 0.349 56.371 56.048 -0.044 0.000 1.150 238 H CB -1.778 27.959 29.762 -0.041 0.000 1.463 238 H HN 0.277 nan 8.280 nan 0.000 0.427 239 L N 0.597 121.795 121.223 -0.040 0.000 2.329 239 L HA 0.163 4.503 4.340 0.000 0.000 0.279 239 L C 1.575 178.382 176.870 -0.106 0.000 1.014 239 L CA -0.331 54.436 54.840 -0.122 0.000 0.814 239 L CB 1.623 43.482 42.059 -0.333 0.000 1.257 239 L HN 0.042 nan 8.230 nan 0.000 0.424 240 N N 1.179 119.836 118.700 -0.072 0.000 2.331 240 N HA 0.077 4.817 4.740 0.000 0.000 0.180 240 N C 0.312 175.817 175.510 -0.008 0.000 1.019 240 N CA 1.073 54.119 53.050 -0.007 0.000 0.881 240 N CB 0.400 38.894 38.487 0.011 0.000 0.972 240 N HN 0.790 nan 8.380 nan 0.000 0.435 241 G N -2.285 106.387 108.800 -0.213 0.000 2.344 241 G HA2 0.267 4.227 3.960 0.000 0.000 0.282 241 G HA3 0.267 4.227 3.960 0.000 0.000 0.282 241 G C -1.714 172.914 174.900 -0.453 0.000 1.281 241 G CA -0.901 43.985 45.100 -0.357 0.000 0.877 241 G HN 0.035 nan 8.290 nan 0.000 0.494 242 F N -0.087 119.820 119.950 -0.071 0.000 2.577 242 F HA 0.728 5.255 4.527 0.000 0.000 0.318 242 F C -0.324 175.599 175.800 0.205 0.000 1.065 242 F CA -0.371 57.746 58.000 0.197 0.000 0.929 242 F CB 2.859 41.995 39.000 0.227 0.000 1.237 242 F HN 0.382 nan 8.300 nan 0.000 0.468 243 D N 0.954 121.713 120.400 0.600 0.000 3.361 243 D HA 0.187 4.827 4.640 0.000 0.000 0.246 243 D C -1.483 174.782 176.300 -0.057 0.000 1.395 243 D CA -0.245 53.940 54.000 0.308 0.000 0.839 243 D CB -0.284 40.685 40.800 0.281 0.000 1.469 243 D HN 0.567 nan 8.370 nan 0.000 0.636 244 H N -0.688 118.597 119.070 0.358 0.000 2.980 244 H HA 0.462 5.018 4.556 0.000 0.000 0.367 244 H C -0.538 174.848 175.328 0.097 0.000 1.206 244 H CA -0.963 55.184 56.048 0.165 0.000 1.126 244 H CB 1.259 31.075 29.762 0.089 0.000 1.838 244 H HN 0.027 nan 8.280 nan 0.000 0.552 245 N N 1.051 119.767 118.700 0.027 0.000 2.419 245 N HA 0.232 4.972 4.740 0.000 0.000 0.264 245 N C -1.457 173.857 175.510 -0.327 0.000 1.031 245 N CA -0.274 52.735 53.050 -0.069 0.000 0.951 245 N CB 0.443 38.815 38.487 -0.191 0.000 1.101 245 N HN 0.261 nan 8.380 nan 0.000 0.488 246 F N 2.662 122.565 119.950 -0.078 0.000 2.408 246 F HA 0.328 4.855 4.527 0.000 0.000 0.344 246 F C 0.258 175.936 175.800 -0.205 0.000 1.112 246 F CA -0.767 57.161 58.000 -0.121 0.000 1.096 246 F CB 0.834 39.772 39.000 -0.105 0.000 1.129 246 F HN 0.375 nan 8.300 nan 0.000 0.486 247 C N 5.664 124.869 119.300 -0.159 0.000 2.349 247 C HA 0.426 4.886 4.460 0.000 0.000 0.348 247 C C 0.357 175.384 174.990 0.062 0.000 1.223 247 C CA -1.241 57.685 59.018 -0.152 0.000 1.746 247 C CB -1.255 26.256 27.740 -0.382 0.000 2.360 247 C HN 0.546 nan 8.230 nan 0.000 0.533 248 L N 4.325 125.639 121.223 0.152 0.000 2.331 248 L HA 0.240 4.581 4.340 0.000 0.000 0.278 248 L C 0.734 177.629 176.870 0.042 0.000 1.106 248 L CA -0.092 54.814 54.840 0.110 0.000 0.824 248 L CB 0.516 42.689 42.059 0.190 0.000 1.142 248 L HN 0.622 nan 8.230 nan 0.000 0.443 249 K N 3.327 123.715 120.400 -0.020 0.000 2.245 249 K HA 0.347 4.667 4.320 0.000 0.000 0.281 249 K C 0.124 176.559 176.600 -0.276 0.000 1.079 249 K CA -0.111 56.131 56.287 -0.074 0.000 1.000 249 K CB -0.055 32.425 32.500 -0.033 0.000 1.038 249 K HN 0.779 nan 8.250 nan 0.000 0.430 250 G N 1.062 109.687 108.800 -0.291 0.000 2.690 250 G HA2 0.404 4.364 3.960 0.000 0.000 0.293 250 G HA3 0.404 4.364 3.960 0.000 0.000 0.293 250 G C -0.657 174.123 174.900 -0.201 0.000 1.399 250 G CA -0.698 44.091 45.100 -0.519 0.000 0.890 250 G HN 0.457 nan 8.290 nan 0.000 0.485 251 S N -0.134 115.471 115.700 -0.157 0.000 2.561 251 S HA 0.545 5.015 4.470 0.000 0.000 0.282 251 S C 0.517 175.161 174.600 0.073 0.000 1.123 251 S CA -0.627 57.561 58.200 -0.021 0.000 1.011 251 S CB 1.276 64.479 63.200 0.006 0.000 1.244 251 S HN 0.370 nan 8.310 nan 0.000 0.503 252 K N 0.245 120.696 120.400 0.086 0.000 2.358 252 K HA 0.375 4.695 4.320 0.000 0.000 0.197 252 K C -0.146 176.539 176.600 0.142 0.000 1.025 252 K CA 0.089 56.441 56.287 0.109 0.000 1.104 252 K CB -0.106 32.394 32.500 0.001 0.000 0.855 252 K HN 0.538 nan 8.250 nan 0.000 0.531 253 E N 1.885 122.180 120.200 0.158 0.000 2.383 253 E HA 0.012 4.362 4.350 0.000 0.000 0.264 253 E C -0.279 176.468 176.600 0.245 0.000 1.050 253 E CA -0.313 56.178 56.400 0.152 0.000 0.896 253 E CB 0.557 30.315 29.700 0.098 0.000 0.982 253 E HN -0.023 nan 8.360 nan 0.000 0.424 254 K N 4.248 124.709 120.400 0.102 0.000 2.437 254 K HA -0.077 4.243 4.320 0.000 0.000 0.277 254 K C -0.744 175.874 176.600 0.030 0.000 1.073 254 K CA 0.337 56.590 56.287 -0.056 0.000 1.105 254 K CB -0.070 32.169 32.500 -0.434 0.000 0.881 254 K HN 0.565 nan 8.250 nan 0.000 0.475 255 H N 2.602 121.713 119.070 0.068 0.000 2.797 255 H HA 0.247 4.803 4.556 0.000 0.000 0.372 255 H C -0.719 174.671 175.328 0.103 0.000 1.168 255 H CA -1.107 54.998 56.048 0.094 0.000 1.163 255 H CB 0.537 30.337 29.762 0.062 0.000 1.778 255 H HN 0.410 nan 8.280 nan 0.000 0.551 256 F N 1.406 121.370 119.950 0.024 0.000 2.538 256 F HA 0.174 4.700 4.527 -0.000 0.000 0.371 256 F C 0.804 176.434 175.800 -0.283 0.000 1.087 256 F CA -0.178 57.589 58.000 -0.388 0.000 1.250 256 F CB 0.664 39.489 39.000 -0.291 0.000 1.110 256 F HN 0.713 nan 8.300 nan 0.000 0.570 257 C N 5.013 123.506 119.300 -1.346 0.000 2.374 257 C HA 0.851 5.311 4.460 0.000 0.000 0.412 257 C C 0.469 174.671 174.990 -1.313 0.000 1.421 257 C CA 0.725 59.173 59.018 -0.950 0.000 2.484 257 C CB -0.635 26.773 27.740 -0.553 0.000 2.598 257 C HN 1.066 nan 8.230 nan 0.000 0.584 258 A N 0.376 122.302 122.820 -1.490 0.000 2.609 258 A HA 0.811 5.131 4.320 0.000 0.000 0.291 258 A C -1.188 176.049 177.584 -0.578 0.000 1.096 258 A CA -0.512 50.924 52.037 -1.001 0.000 0.684 258 A CB 0.889 19.488 19.000 -0.667 0.000 1.282 258 A HN 0.508 nan 8.150 nan 0.000 0.412 259 R N 0.661 121.020 120.500 -0.234 0.000 2.514 259 R HA 0.618 4.958 4.340 0.000 0.000 0.296 259 R C -2.119 174.113 176.300 -0.112 0.000 1.012 259 R CA -0.299 55.772 56.100 -0.048 0.000 0.897 259 R CB 1.887 32.259 30.300 0.120 0.000 1.184 259 R HN 0.577 nan 8.270 nan 0.000 0.440 260 V N 4.259 124.134 119.914 -0.064 0.000 2.448 260 V HA 0.385 4.505 4.120 0.000 0.000 0.295 260 V C -0.475 175.694 176.094 0.126 0.000 1.025 260 V CA -0.720 61.568 62.300 -0.021 0.000 0.859 260 V CB 1.514 33.317 31.823 -0.035 0.000 0.988 260 V HN 0.724 nan 8.190 nan 0.000 0.431 261 H N 4.345 123.414 119.070 -0.002 0.000 2.547 261 H HA 0.414 4.970 4.556 0.000 0.000 0.342 261 H C -1.254 174.072 175.328 -0.002 0.000 1.048 261 H CA -0.646 55.408 56.048 0.010 0.000 1.204 261 H CB 1.398 31.149 29.762 -0.018 0.000 1.493 261 H HN 0.848 nan 8.280 nan 0.000 0.511 262 H N 4.545 123.387 119.070 -0.381 0.000 2.683 262 H HA 0.262 4.818 4.556 0.000 0.000 0.270 262 H C 0.221 175.189 175.328 -0.600 0.000 1.201 262 H CA 0.088 55.824 56.048 -0.521 0.000 1.277 262 H CB 0.948 30.470 29.762 -0.400 0.000 1.400 262 H HN 0.861 nan 8.280 nan 0.000 0.504 263 A N 4.077 126.259 122.820 -1.064 0.000 1.978 263 A HA -0.175 4.146 4.320 0.000 0.000 0.220 263 A C 2.385 179.672 177.584 -0.496 0.000 1.170 263 A CA 1.563 53.137 52.037 -0.772 0.000 0.636 263 A CB -0.484 18.225 19.000 -0.484 0.000 0.810 263 A HN 0.743 nan 8.150 nan 0.000 0.448 264 A N 0.135 122.527 122.820 -0.714 0.000 1.902 264 A HA -0.066 4.254 4.320 0.000 0.000 0.217 264 A C 2.420 179.844 177.584 -0.268 0.000 1.181 264 A CA 2.247 54.022 52.037 -0.436 0.000 0.623 264 A CB -0.716 18.048 19.000 -0.394 0.000 0.818 264 A HN 0.959 nan 8.150 nan 0.000 0.443 265 S N -2.657 112.866 115.700 -0.295 0.000 2.503 265 S HA 0.390 4.861 4.470 0.000 0.000 0.217 265 S C 1.526 176.144 174.600 0.031 0.000 0.999 265 S CA 1.065 59.280 58.200 0.025 0.000 0.914 265 S CB 0.012 63.375 63.200 0.271 0.000 0.782 265 S HN 1.873 nan 8.310 nan 0.000 0.520 266 G N 1.689 110.474 108.800 -0.024 0.000 2.179 266 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 266 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 266 G C 0.132 175.141 174.900 0.181 0.000 0.977 266 G CA -0.006 45.154 45.100 0.100 0.000 0.641 266 G HN 0.556 nan 8.290 nan 0.000 0.533 267 R N -0.071 120.537 120.500 0.181 0.000 2.442 267 R HA 0.442 4.782 4.340 0.000 0.000 0.291 267 R C -0.185 176.297 176.300 0.304 0.000 1.069 267 R CA -0.002 56.239 56.100 0.235 0.000 1.022 267 R CB 1.207 31.648 30.300 0.236 0.000 0.976 267 R HN 0.112 nan 8.270 nan 0.000 0.443 268 V N 5.167 125.251 119.914 0.284 0.000 2.540 268 V HA 0.308 4.428 4.120 0.000 0.000 0.302 268 V C -0.790 175.420 176.094 0.194 0.000 1.035 268 V CA -0.921 61.518 62.300 0.231 0.000 0.873 268 V CB 1.744 33.639 31.823 0.121 0.000 0.992 268 V HN 0.473 nan 8.190 nan 0.000 0.428 269 L N 4.599 125.884 121.223 0.103 0.000 2.325 269 L HA 0.677 5.017 4.340 0.000 0.000 0.281 269 L C -0.378 176.427 176.870 -0.108 0.000 1.004 269 L CA 0.231 55.003 54.840 -0.114 0.000 0.823 269 L CB 1.513 43.480 42.059 -0.153 0.000 1.236 269 L HN 0.720 nan 8.230 nan 0.000 0.415 270 E N 3.808 123.931 120.200 -0.129 0.000 2.222 270 E HA 0.613 4.963 4.350 0.000 0.000 0.267 270 E C -1.489 175.029 176.600 -0.137 0.000 0.884 270 E CA -0.852 55.522 56.400 -0.044 0.000 0.764 270 E CB 2.658 32.465 29.700 0.180 0.000 1.169 270 E HN 0.432 nan 8.360 nan 0.000 0.413 271 V N 3.830 123.528 119.914 -0.361 0.000 2.487 271 V HA 0.381 4.501 4.120 0.000 0.000 0.298 271 V C -1.233 174.485 176.094 -0.626 0.000 1.028 271 V CA -0.746 61.295 62.300 -0.432 0.000 0.860 271 V CB 0.570 32.119 31.823 -0.456 0.000 0.991 271 V HN 0.563 nan 8.190 nan 0.000 0.427 272 Y N 2.078 122.250 120.300 -0.212 0.000 2.509 272 Y HA 0.833 5.383 4.550 0.001 0.000 0.341 272 Y C 0.470 176.384 175.900 0.023 0.000 1.038 272 Y CA -0.679 57.332 58.100 -0.148 0.000 1.089 272 Y CB 2.445 40.754 38.460 -0.252 0.000 1.241 272 Y HN 0.620 nan 8.280 nan 0.000 0.468 273 T N -1.189 113.384 114.554 0.033 0.000 2.718 273 T HA 0.314 4.664 4.350 0.000 0.000 0.306 273 T C 0.253 174.812 174.700 -0.234 0.000 1.485 273 T CA 0.025 62.156 62.100 0.051 0.000 0.997 273 T CB 0.979 69.799 68.868 -0.079 0.000 1.504 273 T HN 0.737 nan 8.240 nan 0.000 0.497 274 T N -0.585 114.004 114.554 0.057 0.000 3.001 274 T HA 0.292 4.642 4.350 0.000 0.000 0.251 274 T C 0.575 175.493 174.700 0.364 0.000 1.040 274 T CA -0.210 61.983 62.100 0.155 0.000 0.985 274 T CB 0.147 69.132 68.868 0.195 0.000 1.011 274 T HN 0.474 nan 8.240 nan 0.000 0.509 275 Q N 2.125 122.069 119.800 0.239 0.000 2.394 275 Q HA 0.193 4.533 4.340 0.000 0.000 0.248 275 Q C -1.846 174.328 176.000 0.290 0.000 0.992 275 Q CA -1.679 54.199 55.803 0.125 0.000 0.888 275 Q CB 0.994 29.712 28.738 -0.033 0.000 1.257 275 Q HN 0.190 nan 8.270 nan 0.000 0.462 276 P HA 0.075 nan 4.420 nan 0.000 0.245 276 P C 0.009 177.564 177.300 0.424 0.000 1.206 276 P CA 0.546 63.797 63.100 0.252 0.000 0.781 276 P CB 0.563 32.282 31.700 0.032 0.000 0.994 277 G N -1.258 107.743 108.800 0.335 0.000 2.684 277 G HA2 0.518 4.478 3.960 0.000 0.000 0.290 277 G HA3 0.518 4.478 3.960 0.000 0.000 0.290 277 G C -2.124 172.878 174.900 0.170 0.000 1.425 277 G CA -0.469 44.813 45.100 0.303 0.000 0.822 277 G HN -0.071 nan 8.290 nan 0.000 0.482 278 V N -0.014 119.988 119.914 0.147 0.000 2.612 278 V HA 0.592 4.713 4.120 0.000 0.000 0.301 278 V C -1.066 175.165 176.094 0.229 0.000 1.059 278 V CA -0.724 61.660 62.300 0.141 0.000 0.886 278 V CB 1.803 33.661 31.823 0.058 0.000 1.007 278 V HN 0.835 nan 8.190 nan 0.000 0.426 279 Q N 4.866 124.793 119.800 0.211 0.000 2.296 279 Q HA 0.340 4.681 4.340 0.000 0.000 0.263 279 Q C -1.229 175.017 176.000 0.409 0.000 1.026 279 Q CA 0.149 56.112 55.803 0.267 0.000 0.912 279 Q CB 0.762 29.605 28.738 0.175 0.000 1.198 279 Q HN 0.623 nan 8.270 nan 0.000 0.407 280 F N 6.147 126.306 119.950 0.349 0.000 2.361 280 F HA 0.365 4.892 4.527 -0.000 0.000 0.364 280 F C -1.785 174.265 175.800 0.417 0.000 1.120 280 F CA -1.245 56.933 58.000 0.296 0.000 1.102 280 F CB 0.344 39.446 39.000 0.170 0.000 1.183 280 F HN 0.539 nan 8.300 nan 0.000 0.476 281 Y N 4.753 124.988 120.300 -0.108 0.000 2.338 281 Y HA 0.305 4.855 4.550 -0.000 0.000 0.333 281 Y C 0.310 176.064 175.900 -0.244 0.000 0.968 281 Y CA -1.171 56.842 58.100 -0.144 0.000 1.123 281 Y CB 1.582 40.040 38.460 -0.003 0.000 1.165 281 Y HN 0.572 nan 8.280 nan 0.000 0.452 282 T N 1.448 115.544 114.554 -0.763 0.000 3.393 282 T HA 0.286 4.636 4.350 0.000 0.000 0.248 282 T C 1.185 175.450 174.700 -0.725 0.000 0.992 282 T CA 0.082 61.768 62.100 -0.690 0.000 0.929 282 T CB -0.799 67.686 68.868 -0.638 0.000 1.065 282 T HN 1.479 nan 8.240 nan 0.000 0.597 283 G N 2.529 110.563 108.800 -1.276 0.000 2.390 283 G HA2 -0.331 3.629 3.960 0.000 0.000 0.299 283 G HA3 -0.331 3.629 3.960 0.000 0.000 0.299 283 G C 0.874 175.724 174.900 -0.083 0.000 1.002 283 G CA 0.268 45.055 45.100 -0.522 0.000 0.979 283 G HN 0.575 nan 8.290 nan 0.000 0.513 284 N N -0.343 118.213 118.700 -0.240 0.000 2.223 284 N HA -0.095 4.645 4.740 0.000 0.000 0.185 284 N C 1.658 177.173 175.510 0.007 0.000 1.016 284 N CA 1.446 54.523 53.050 0.045 0.000 0.863 284 N CB -0.303 38.128 38.487 -0.094 0.000 0.983 284 N HN 0.585 nan 8.380 nan 0.000 0.429 285 F N 1.051 121.232 119.950 0.386 0.000 2.811 285 F HA 0.180 4.707 4.527 -0.000 0.000 0.301 285 F C 0.962 176.916 175.800 0.256 0.000 1.151 285 F CA -0.244 57.945 58.000 0.314 0.000 1.412 285 F CB -0.005 39.202 39.000 0.344 0.000 1.113 285 F HN -0.140 nan 8.300 nan 0.000 0.579 286 L N 1.785 123.250 121.223 0.403 0.000 2.455 286 L HA 0.027 4.367 4.340 0.000 0.000 0.272 286 L C 0.324 177.326 176.870 0.221 0.000 1.174 286 L CA -0.003 55.023 54.840 0.311 0.000 0.869 286 L CB 0.418 42.656 42.059 0.298 0.000 1.130 286 L HN 0.159 nan 8.230 nan 0.000 0.474 287 D N 0.806 121.325 120.400 0.197 0.000 2.623 287 D HA 0.127 4.767 4.640 0.000 0.000 0.252 287 D C 1.027 177.396 176.300 0.114 0.000 1.294 287 D CA -0.017 54.066 54.000 0.138 0.000 0.824 287 D CB 0.499 41.377 40.800 0.131 0.000 1.070 287 D HN 0.642 nan 8.370 nan 0.000 0.487 288 G N 1.135 110.016 108.800 0.134 0.000 2.337 288 G HA2 -0.338 3.622 3.960 0.000 0.000 0.290 288 G HA3 -0.338 3.622 3.960 0.000 0.000 0.290 288 G C 0.842 175.784 174.900 0.070 0.000 1.003 288 G CA 1.192 46.350 45.100 0.097 0.000 0.825 288 G HN 0.714 nan 8.290 nan 0.000 0.509 289 T N -2.575 112.037 114.554 0.097 0.000 3.174 289 T HA 0.622 4.972 4.350 0.000 0.000 0.269 289 T C 0.647 175.399 174.700 0.087 0.000 1.017 289 T CA -0.366 61.776 62.100 0.071 0.000 0.899 289 T CB 0.445 69.353 68.868 0.067 0.000 1.077 289 T HN 0.327 nan 8.240 nan 0.000 0.552 290 L N 2.089 123.392 121.223 0.133 0.000 2.325 290 L HA 0.501 4.841 4.340 0.000 0.000 0.278 290 L C 0.198 177.127 176.870 0.100 0.000 1.023 290 L CA -1.180 53.786 54.840 0.209 0.000 0.811 290 L CB 1.875 44.212 42.059 0.464 0.000 1.249 290 L HN 0.235 nan 8.230 nan 0.000 0.431 291 K N 2.217 122.701 120.400 0.140 0.000 2.155 291 K HA 0.296 4.616 4.320 0.000 0.000 0.240 291 K C 0.278 176.974 176.600 0.160 0.000 1.193 291 K CA -0.318 56.012 56.287 0.072 0.000 1.104 291 K CB 0.091 32.622 32.500 0.052 0.000 1.558 291 K HN 0.658 nan 8.250 nan 0.000 0.313 292 G N 1.806 110.540 108.800 -0.111 0.000 2.510 292 G HA2 0.131 4.091 3.960 0.000 0.000 0.280 292 G HA3 0.131 4.091 3.960 0.000 0.000 0.280 292 G C -0.669 174.193 174.900 -0.063 0.000 1.386 292 G CA -0.935 44.096 45.100 -0.114 0.000 1.047 292 G HN 0.416 nan 8.290 nan 0.000 0.527 293 K N 0.826 121.202 120.400 -0.040 0.000 2.448 293 K HA 0.015 4.335 4.320 0.000 0.000 0.278 293 K C -0.026 176.552 176.600 -0.036 0.000 1.009 293 K CA 0.126 56.409 56.287 -0.007 0.000 0.995 293 K CB 0.191 32.690 32.500 -0.001 0.000 0.917 293 K HN 0.467 nan 8.250 nan 0.000 0.481 294 N N 1.830 120.520 118.700 -0.015 0.000 2.714 294 N HA -0.216 4.525 4.740 0.000 0.000 0.252 294 N C 0.590 176.072 175.510 -0.048 0.000 1.014 294 N CA 1.245 54.282 53.050 -0.023 0.000 0.735 294 N CB -1.471 37.008 38.487 -0.013 0.000 0.924 294 N HN 1.056 nan 8.380 nan 0.000 0.540 295 G N -2.012 106.752 108.800 -0.059 0.000 2.189 295 G HA2 -0.246 3.714 3.960 0.000 0.000 0.267 295 G HA3 -0.246 3.714 3.960 0.000 0.000 0.267 295 G C 0.417 175.231 174.900 -0.144 0.000 0.975 295 G CA 1.098 46.150 45.100 -0.079 0.000 0.644 295 G HN 1.265 nan 8.290 nan 0.000 0.537 296 A N -0.782 121.915 122.820 -0.205 0.000 2.498 296 A HA 0.608 4.928 4.320 0.000 0.000 0.239 296 A C 0.439 177.658 177.584 -0.607 0.000 1.068 296 A CA 0.830 52.647 52.037 -0.368 0.000 0.766 296 A CB 0.954 19.726 19.000 -0.380 0.000 1.003 296 A HN 1.214 nan 8.150 nan 0.000 0.497 297 V N 2.048 121.613 119.914 -0.582 0.000 2.823 297 V HA 0.487 4.607 4.120 0.000 0.000 0.312 297 V C -1.394 174.392 176.094 -0.513 0.000 1.072 297 V CA -0.382 61.616 62.300 -0.503 0.000 0.937 297 V CB 1.951 33.657 31.823 -0.196 0.000 1.013 297 V HN 0.764 nan 8.190 nan 0.000 0.430 298 Y N 4.816 125.125 120.300 0.015 0.000 2.388 298 Y HA 0.514 5.064 4.550 0.000 0.000 0.328 298 Y C -2.318 173.617 175.900 0.059 0.000 0.963 298 Y CA -2.779 55.330 58.100 0.015 0.000 1.240 298 Y CB 1.164 39.608 38.460 -0.027 0.000 1.118 298 Y HN 0.457 nan 8.280 nan 0.000 0.484 299 P HA 0.073 nan 4.420 nan 0.000 0.277 299 P C -0.502 176.887 177.300 0.149 0.000 1.271 299 P CA -0.874 62.302 63.100 0.127 0.000 0.795 299 P CB 0.915 32.659 31.700 0.073 0.000 1.101 300 K N 0.522 120.971 120.400 0.083 0.000 2.485 300 K HA -0.093 4.227 4.320 0.000 0.000 0.277 300 K C -0.231 176.442 176.600 0.121 0.000 0.990 300 K CA 0.337 56.665 56.287 0.069 0.000 0.994 300 K CB -0.392 32.033 32.500 -0.124 0.000 0.906 300 K HN 0.495 nan 8.250 nan 0.000 0.488 301 H N 0.400 119.486 119.070 0.026 0.000 3.211 301 H HA -0.159 4.397 4.556 0.000 0.000 0.240 301 H C 0.927 176.283 175.328 0.047 0.000 1.148 301 H CA 1.303 57.356 56.048 0.008 0.000 1.160 301 H CB -2.237 27.523 29.762 -0.003 0.000 1.232 301 H HN 0.729 nan 8.280 nan 0.000 0.321 302 S N -1.261 114.558 115.700 0.198 0.000 2.522 302 S HA 0.337 4.807 4.470 0.000 0.000 0.227 302 S C 1.301 175.966 174.600 0.108 0.000 0.986 302 S CA 0.490 58.783 58.200 0.156 0.000 0.929 302 S CB 0.947 64.270 63.200 0.205 0.000 0.769 302 S HN 0.829 nan 8.310 nan 0.000 0.529 303 G N 0.651 109.530 108.800 0.130 0.000 2.692 303 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 303 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 303 G C -1.318 173.682 174.900 0.166 0.000 1.423 303 G CA -1.115 44.055 45.100 0.116 0.000 0.843 303 G HN 0.385 nan 8.290 nan 0.000 0.486 304 F N -1.077 118.934 119.950 0.103 0.000 2.588 304 F HA 0.814 5.341 4.527 0.000 0.000 0.314 304 F C -0.527 175.338 175.800 0.107 0.000 1.069 304 F CA -1.647 56.357 58.000 0.007 0.000 0.931 304 F CB 1.161 40.174 39.000 0.021 0.000 1.260 304 F HN 0.535 nan 8.300 nan 0.000 0.465 305 C N 2.597 121.979 119.300 0.137 0.000 2.435 305 C HA 0.721 5.181 4.460 0.000 0.000 0.333 305 C C -0.191 175.060 174.990 0.435 0.000 1.202 305 C CA -0.878 58.186 59.018 0.076 0.000 1.830 305 C CB 1.243 28.791 27.740 -0.320 0.000 2.326 305 C HN 0.849 nan 8.230 nan 0.000 0.507 306 L N 2.682 124.162 121.223 0.428 0.000 2.470 306 L HA 0.286 4.626 4.340 0.000 0.000 0.253 306 L C -0.311 176.729 176.870 0.283 0.000 1.163 306 L CA 0.155 55.233 54.840 0.398 0.000 0.932 306 L CB 0.392 42.677 42.059 0.377 0.000 1.213 306 L HN 0.771 nan 8.230 nan 0.000 0.485 307 E N 1.773 122.085 120.200 0.187 0.000 2.070 307 E HA 0.166 4.516 4.350 0.000 0.000 0.282 307 E C 0.108 176.776 176.600 0.114 0.000 1.104 307 E CA -0.365 56.111 56.400 0.127 0.000 0.876 307 E CB 0.607 30.334 29.700 0.044 0.000 1.055 307 E HN 0.373 nan 8.360 nan 0.000 0.401 308 T N 2.053 116.670 114.554 0.106 0.000 2.907 308 T HA 0.296 4.646 4.350 0.000 0.000 0.298 308 T C 0.043 174.746 174.700 0.005 0.000 1.017 308 T CA -0.687 61.444 62.100 0.051 0.000 1.118 308 T CB 0.910 69.794 68.868 0.026 0.000 0.948 308 T HN 0.643 nan 8.240 nan 0.000 0.531 309 Q N 0.797 120.602 119.800 0.007 0.000 3.074 309 Q HA 0.300 4.640 4.340 0.000 0.000 0.329 309 Q C -1.705 174.308 176.000 0.022 0.000 0.839 309 Q CA -1.162 54.618 55.803 -0.037 0.000 0.853 309 Q CB 0.485 29.231 28.738 0.013 0.000 1.474 309 Q HN 0.479 nan 8.270 nan 0.000 0.481 310 N N -0.069 118.626 118.700 -0.009 0.000 2.515 310 N HA 0.298 5.038 4.740 0.000 0.000 0.279 310 N C -0.952 174.670 175.510 0.188 0.000 1.164 310 N CA -0.172 52.886 53.050 0.013 0.000 0.982 310 N CB 0.476 38.928 38.487 -0.059 0.000 1.170 310 N HN 0.453 nan 8.380 nan 0.000 0.474 311 W N 2.045 123.293 121.300 -0.086 0.000 2.231 311 W HA 0.179 4.839 4.660 0.000 0.000 0.341 311 W C -1.746 174.770 176.519 -0.006 0.000 1.298 311 W CA -1.728 55.535 57.345 -0.136 0.000 1.266 311 W CB -1.398 27.785 29.460 -0.460 0.000 1.172 311 W HN 0.398 nan 8.180 nan 0.000 0.568 312 P HA -0.055 nan 4.420 nan 0.000 0.271 312 P C 0.283 177.748 177.300 0.276 0.000 1.218 312 P CA 0.347 63.550 63.100 0.171 0.000 0.780 312 P CB 0.524 32.279 31.700 0.090 0.000 0.901 313 D N 0.881 121.373 120.400 0.153 0.000 3.059 313 D HA -0.259 4.381 4.640 0.000 0.000 0.220 313 D C 1.253 177.634 176.300 0.135 0.000 1.169 313 D CA 1.229 55.296 54.000 0.112 0.000 0.902 313 D CB -1.268 39.586 40.800 0.091 0.000 1.116 313 D HN 0.359 nan 8.370 nan 0.000 0.417 314 A N -0.455 122.521 122.820 0.261 0.000 1.958 314 A HA -0.237 4.083 4.320 0.000 0.000 0.221 314 A C 2.445 180.046 177.584 0.027 0.000 1.178 314 A CA 2.377 54.574 52.037 0.266 0.000 0.642 314 A CB -0.794 18.332 19.000 0.211 0.000 0.816 314 A HN 0.629 nan 8.150 nan 0.000 0.453 315 V N 0.060 119.957 119.914 -0.028 0.000 2.453 315 V HA -0.248 3.872 4.120 0.000 0.000 0.252 315 V C 1.471 177.545 176.094 -0.033 0.000 1.068 315 V CA 2.058 64.314 62.300 -0.073 0.000 1.070 315 V CB -0.904 30.806 31.823 -0.189 0.000 0.664 315 V HN 0.606 nan 8.190 nan 0.000 0.461 316 N N -0.292 118.379 118.700 -0.048 0.000 2.203 316 N HA 0.146 4.886 4.740 0.000 0.000 0.207 316 N C 0.407 175.822 175.510 -0.159 0.000 1.130 316 N CA 0.140 53.155 53.050 -0.058 0.000 0.861 316 N CB 0.850 39.320 38.487 -0.028 0.000 1.005 316 N HN 0.547 nan 8.380 nan 0.000 0.507 317 Q N 0.738 120.386 119.800 -0.254 0.000 2.523 317 Q HA 0.282 4.622 4.340 0.000 0.000 0.251 317 Q C -1.801 173.989 176.000 -0.351 0.000 1.033 317 Q CA -1.832 53.666 55.803 -0.508 0.000 0.746 317 Q CB 1.946 29.954 28.738 -1.217 0.000 1.189 317 Q HN -0.010 nan 8.270 nan 0.000 0.508 318 P HA -0.216 nan 4.420 nan 0.000 0.217 318 P C 0.472 177.742 177.300 -0.050 0.000 1.148 318 P CA 1.189 64.232 63.100 -0.095 0.000 0.828 318 P CB 0.335 31.997 31.700 -0.064 0.000 0.783 319 R N -1.490 118.981 120.500 -0.048 0.000 2.313 319 R HA 0.172 4.512 4.340 0.000 0.000 0.199 319 R C 1.074 177.537 176.300 0.272 0.000 0.958 319 R CA -0.002 56.155 56.100 0.096 0.000 1.047 319 R CB -0.605 29.768 30.300 0.122 0.000 0.955 319 R HN 0.348 nan 8.270 nan 0.000 0.481 320 F N 2.160 122.083 119.950 -0.046 0.000 2.378 320 F HA 0.242 4.769 4.527 0.000 0.000 0.319 320 F C -1.433 174.138 175.800 -0.383 0.000 1.155 320 F CA -2.589 55.281 58.000 -0.217 0.000 1.157 320 F CB 0.336 39.313 39.000 -0.038 0.000 1.252 320 F HN -0.214 nan 8.300 nan 0.000 0.550 321 P HA 0.101 nan 4.420 nan 0.000 0.268 321 P C -2.558 174.634 177.300 -0.181 0.000 1.205 321 P CA -1.155 61.714 63.100 -0.386 0.000 0.771 321 P CB -0.337 31.023 31.700 -0.567 0.000 0.858 322 P HA -0.092 nan 4.420 nan 0.000 0.263 322 P C 0.553 177.839 177.300 -0.025 0.000 1.175 322 P CA 0.462 63.536 63.100 -0.043 0.000 0.761 322 P CB 0.100 31.788 31.700 -0.019 0.000 0.794 323 V N 0.430 120.333 119.914 -0.018 0.000 3.502 323 V HA 0.185 4.305 4.120 0.000 0.000 0.288 323 V C 0.749 176.832 176.094 -0.019 0.000 1.461 323 V CA 0.048 62.338 62.300 -0.017 0.000 1.029 323 V CB -0.575 31.210 31.823 -0.062 0.000 0.843 323 V HN 0.285 nan 8.190 nan 0.000 0.438 324 L N 2.183 123.402 121.223 -0.007 0.000 2.380 324 L HA 0.414 4.754 4.340 0.000 0.000 0.273 324 L C -0.337 176.554 176.870 0.034 0.000 1.138 324 L CA -0.184 54.654 54.840 -0.003 0.000 0.832 324 L CB 1.461 43.525 42.059 0.010 0.000 1.124 324 L HN 0.225 nan 8.230 nan 0.000 0.454 325 L N 4.814 126.052 121.223 0.025 0.000 2.305 325 L HA 0.444 4.784 4.340 0.000 0.000 0.284 325 L C -0.198 176.701 176.870 0.049 0.000 1.013 325 L CA -0.007 54.869 54.840 0.060 0.000 0.819 325 L CB 1.039 43.128 42.059 0.051 0.000 1.227 325 L HN 0.488 nan 8.230 nan 0.000 0.417 326 R N 4.748 125.283 120.500 0.059 0.000 2.720 326 R HA 0.578 4.918 4.340 0.000 0.000 0.272 326 R C -2.413 173.921 176.300 0.056 0.000 0.991 326 R CA -1.959 54.172 56.100 0.051 0.000 1.010 326 R CB 0.803 31.131 30.300 0.045 0.000 1.141 326 R HN 0.437 nan 8.270 nan 0.000 0.494 327 P HA -0.018 nan 4.420 nan 0.000 0.266 327 P C 0.587 177.917 177.300 0.050 0.000 1.195 327 P CA 0.869 64.000 63.100 0.052 0.000 0.768 327 P CB 0.632 32.359 31.700 0.045 0.000 0.838 328 G N 1.486 110.319 108.800 0.054 0.000 2.320 328 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 328 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 328 G C 0.132 175.062 174.900 0.050 0.000 1.033 328 G CA 0.098 45.226 45.100 0.047 0.000 0.620 328 G HN 0.600 nan 8.290 nan 0.000 0.517 329 E N 0.454 120.691 120.200 0.060 0.000 2.561 329 E HA 0.667 5.017 4.350 0.000 0.000 0.254 329 E C -0.106 176.547 176.600 0.088 0.000 1.213 329 E CA -0.554 55.885 56.400 0.064 0.000 0.995 329 E CB 1.005 30.744 29.700 0.066 0.000 1.233 329 E HN 0.346 nan 8.360 nan 0.000 0.556 330 E N 0.274 120.529 120.200 0.091 0.000 2.260 330 E HA 0.144 4.494 4.350 0.000 0.000 0.266 330 E C -1.981 174.715 176.600 0.160 0.000 0.887 330 E CA -0.630 55.844 56.400 0.123 0.000 0.777 330 E CB 1.009 30.746 29.700 0.062 0.000 1.205 330 E HN 0.500 nan 8.360 nan 0.000 0.414 331 Y N 3.807 124.165 120.300 0.098 0.000 2.335 331 Y HA 0.369 4.919 4.550 -0.000 0.000 0.331 331 Y C -0.823 175.147 175.900 0.116 0.000 1.094 331 Y CA 0.184 58.354 58.100 0.117 0.000 1.253 331 Y CB 1.026 39.578 38.460 0.154 0.000 1.203 331 Y HN 0.470 nan 8.280 nan 0.000 0.508 332 D N 5.243 125.380 120.400 -0.439 0.000 2.365 332 D HA 0.194 4.834 4.640 0.000 0.000 0.235 332 D C -1.657 174.326 176.300 -0.529 0.000 1.368 332 D CA -0.374 53.434 54.000 -0.319 0.000 1.001 332 D CB 0.208 40.878 40.800 -0.217 0.000 1.364 332 D HN 0.720 nan 8.370 nan 0.000 0.577 333 H N 1.396 120.307 119.070 -0.265 0.000 2.690 333 H HA 0.589 5.146 4.556 0.000 0.000 0.368 333 H C -0.520 174.802 175.328 -0.010 0.000 1.150 333 H CA -0.358 55.600 56.048 -0.150 0.000 1.174 333 H CB 2.394 32.030 29.762 -0.209 0.000 1.684 333 H HN 0.187 nan 8.280 nan 0.000 0.538 334 T N 1.789 116.356 114.554 0.022 0.000 2.893 334 T HA 0.365 4.715 4.350 0.000 0.000 0.293 334 T C -0.386 174.134 174.700 -0.300 0.000 1.027 334 T CA -0.566 61.368 62.100 -0.277 0.000 0.988 334 T CB 1.891 70.357 68.868 -0.670 0.000 1.043 334 T HN 0.474 nan 8.240 nan 0.000 0.461 335 T N 2.606 116.923 114.554 -0.395 0.000 2.879 335 T HA 0.440 4.790 4.350 0.000 0.000 0.290 335 T C -1.189 173.321 174.700 -0.316 0.000 0.993 335 T CA -0.642 61.334 62.100 -0.207 0.000 0.975 335 T CB 0.874 69.700 68.868 -0.070 0.000 0.981 335 T HN 0.428 nan 8.240 nan 0.000 0.439 336 W N 3.146 124.323 121.300 -0.205 0.000 2.478 336 W HA 0.489 5.148 4.660 -0.001 0.000 0.318 336 W C -1.147 175.195 176.519 -0.294 0.000 1.062 336 W CA -0.986 56.292 57.345 -0.113 0.000 1.210 336 W CB 0.988 30.426 29.460 -0.035 0.000 1.325 336 W HN 0.568 nan 8.180 nan 0.000 0.496 337 F N 2.662 122.738 119.950 0.210 0.000 2.308 337 F HA 0.258 4.785 4.527 -0.001 0.000 0.370 337 F C 0.427 176.179 175.800 -0.081 0.000 1.100 337 F CA -0.656 57.337 58.000 -0.013 0.000 1.108 337 F CB 0.920 39.937 39.000 0.027 0.000 1.293 337 F HN 0.038 nan 8.300 nan 0.000 0.478 338 K N 4.410 124.792 120.400 -0.030 0.000 2.265 338 K HA 0.554 4.874 4.320 0.000 0.000 0.267 338 K C -1.533 175.003 176.600 -0.107 0.000 0.994 338 K CA -0.377 55.932 56.287 0.036 0.000 0.860 338 K CB 0.792 33.374 32.500 0.137 0.000 1.099 338 K HN 0.388 nan 8.250 nan 0.000 0.448 339 F N 2.258 122.303 119.950 0.159 0.000 2.469 339 F HA 0.357 4.884 4.527 -0.001 0.000 0.332 339 F C 0.604 176.465 175.800 0.101 0.000 1.103 339 F CA -0.205 57.871 58.000 0.127 0.000 0.979 339 F CB 2.061 41.134 39.000 0.123 0.000 1.137 339 F HN 0.667 nan 8.300 nan 0.000 0.463 340 S N 1.438 117.306 115.700 0.280 0.000 2.819 340 S HA 0.886 5.356 4.470 0.000 0.000 0.299 340 S C -1.697 173.001 174.600 0.163 0.000 1.192 340 S CA -0.778 57.529 58.200 0.178 0.000 0.847 340 S CB 1.842 65.109 63.200 0.111 0.000 1.224 340 S HN 0.347 nan 8.310 nan 0.000 0.537 341 V N 0.647 120.628 119.914 0.112 0.000 2.686 341 V HA 0.877 4.997 4.120 0.000 0.000 0.306 341 V C 0.076 176.211 176.094 0.068 0.000 1.065 341 V CA 0.111 62.474 62.300 0.105 0.000 0.894 341 V CB 1.222 33.098 31.823 0.088 0.000 1.004 341 V HN 1.381 nan 8.190 nan 0.000 0.424 342 A N 0.000 122.868 122.820 0.079 0.000 2.254 342 A HA 0.000 4.320 4.320 0.000 0.000 0.244 342 A CA 0.000 52.049 52.037 0.020 0.000 0.836 342 A CB 0.000 18.918 19.000 -0.137 0.000 0.831 342 A HN 0.000 nan 8.150 nan 0.000 0.486