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 2ij9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVVLSLGGS VLSNESEKIR EFAKTIESVA QQNQVFVVVG GGKLAREYIK DATA SEQUENCE SARELGASET FCDYIGIAAT RLNAMLLISA IPSAAKKVPV DFMEAEELSK DATA SEQUENCE LYRVVVMGGT FPGHTTDATA ALLAEFIKAD VFINATNVDG VYSADPKSDT DATA SEQUENCE SAVKYDRLSP QQLVEIVSRX XXXXGTNVVI DLLAAKIIER SKIKTYVILG DATA SEQUENCE TPENIMKAVK GEAVGTVIA 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 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.636 32.600 0.059 0.000 1.302 2 K N 2.813 123.276 120.400 0.105 0.000 2.250 2 K HA 0.502 4.823 4.320 0.002 0.000 0.280 2 K C -0.996 175.689 176.600 0.142 0.000 1.098 2 K CA -0.225 56.147 56.287 0.142 0.000 0.916 2 K CB 1.267 33.829 32.500 0.104 0.000 1.209 2 K HN 0.076 nan 8.250 nan 0.000 0.461 3 V N 4.111 124.139 119.914 0.190 0.000 2.394 3 V HA 0.235 4.356 4.120 0.002 0.000 0.282 3 V C -0.018 176.219 176.094 0.240 0.000 1.031 3 V CA -0.957 61.453 62.300 0.184 0.000 0.881 3 V CB 1.610 33.523 31.823 0.149 0.000 0.982 3 V HN 0.328 nan 8.190 nan 0.000 0.451 4 V N 6.332 126.375 119.914 0.214 0.000 2.370 4 V HA 0.416 4.537 4.120 0.002 0.000 0.279 4 V C -0.219 176.071 176.094 0.327 0.000 1.029 4 V CA -0.445 61.993 62.300 0.229 0.000 0.870 4 V CB 1.428 33.297 31.823 0.076 0.000 0.984 4 V HN 0.662 nan 8.190 nan 0.000 0.451 5 L N 4.679 126.054 121.223 0.253 0.000 2.325 5 L HA 0.721 5.062 4.340 0.002 0.000 0.278 5 L C 0.066 177.068 176.870 0.219 0.000 1.023 5 L CA 0.498 55.467 54.840 0.215 0.000 0.811 5 L CB 2.076 44.218 42.059 0.137 0.000 1.249 5 L HN 0.600 nan 8.230 nan 0.000 0.431 6 S N 4.805 120.637 115.700 0.220 0.000 2.596 6 S HA 0.663 5.134 4.470 0.002 0.000 0.318 6 S C -0.960 173.682 174.600 0.070 0.000 1.097 6 S CA -0.545 57.767 58.200 0.186 0.000 1.080 6 S CB 0.279 63.684 63.200 0.341 0.000 0.991 6 S HN 0.563 nan 8.310 nan 0.000 0.471 7 L N 4.667 125.893 121.223 0.004 0.000 2.276 7 L HA 0.564 4.905 4.340 0.002 0.000 0.286 7 L C 1.147 177.981 176.870 -0.060 0.000 1.024 7 L CA -0.593 54.202 54.840 -0.075 0.000 0.826 7 L CB 1.286 43.236 42.059 -0.182 0.000 1.211 7 L HN 0.728 nan 8.230 nan 0.000 0.422 8 G N 1.834 110.610 108.800 -0.040 0.000 2.508 8 G HA2 0.439 4.400 3.960 0.002 0.000 0.278 8 G HA3 0.439 4.400 3.960 0.002 0.000 0.278 8 G C 0.073 174.948 174.900 -0.041 0.000 1.389 8 G CA -0.345 44.742 45.100 -0.022 0.000 1.050 8 G HN 0.643 nan 8.290 nan 0.000 0.522 9 G N -2.133 106.653 108.800 -0.022 0.000 2.370 9 G HA2 0.449 4.410 3.960 0.002 0.000 0.272 9 G HA3 0.449 4.410 3.960 0.002 0.000 0.272 9 G C 0.582 175.472 174.900 -0.016 0.000 1.208 9 G CA 0.918 46.005 45.100 -0.023 0.000 0.856 9 G HN 1.358 nan 8.290 nan 0.000 0.500 10 S N 0.357 116.045 115.700 -0.021 0.000 1.418 10 S HA -0.256 4.215 4.470 0.002 0.000 0.249 10 S C 1.791 176.379 174.600 -0.021 0.000 0.734 10 S CA 0.720 58.914 58.200 -0.010 0.000 1.154 10 S CB -1.280 61.922 63.200 0.003 0.000 1.302 10 S HN 0.764 nan 8.310 nan 0.000 0.500 11 V N 2.037 121.920 119.914 -0.052 0.000 3.241 11 V HA 0.105 4.226 4.120 0.002 0.000 0.269 11 V C 0.946 176.933 176.094 -0.179 0.000 1.151 11 V CA 1.919 64.170 62.300 -0.081 0.000 1.158 11 V CB -0.874 30.885 31.823 -0.106 0.000 0.764 11 V HN 0.749 nan 8.190 nan 0.000 0.508 12 L N -4.432 116.696 121.223 -0.157 0.000 3.441 12 L HA 0.429 4.770 4.340 0.002 0.000 0.363 12 L C 0.150 176.985 176.870 -0.058 0.000 1.333 12 L CA -0.012 54.752 54.840 -0.127 0.000 0.926 12 L CB -0.530 41.328 42.059 -0.335 0.000 1.304 12 L HN -0.171 nan 8.230 nan 0.000 0.596 13 S N 3.634 119.314 115.700 -0.034 0.000 2.870 13 S HA 0.094 4.565 4.470 0.002 0.000 0.334 13 S C 0.921 175.519 174.600 -0.002 0.000 1.115 13 S CA 0.990 59.179 58.200 -0.018 0.000 1.570 13 S CB -1.008 62.188 63.200 -0.006 0.000 1.405 13 S HN 0.912 nan 8.310 nan 0.000 0.605 14 N N 0.351 119.046 118.700 -0.008 0.000 2.710 14 N HA -0.257 4.484 4.740 0.002 0.000 0.249 14 N C -1.357 174.162 175.510 0.014 0.000 1.059 14 N CA 1.210 54.260 53.050 0.001 0.000 0.720 14 N CB -1.868 36.619 38.487 -0.000 0.000 0.983 14 N HN 0.586 nan 8.380 nan 0.000 0.544 15 E N -1.157 119.058 120.200 0.026 0.000 2.081 15 E HA 0.423 4.774 4.350 0.002 0.000 0.281 15 E C 0.701 177.326 176.600 0.041 0.000 0.986 15 E CA -0.425 55.996 56.400 0.034 0.000 0.796 15 E CB 1.601 31.329 29.700 0.046 0.000 1.085 15 E HN 0.232 nan 8.360 nan 0.000 0.398 16 S N 3.188 118.906 115.700 0.029 0.000 2.374 16 S HA -0.248 4.223 4.470 0.002 0.000 0.227 16 S C 1.735 176.356 174.600 0.034 0.000 1.037 16 S CA 1.945 60.161 58.200 0.026 0.000 1.024 16 S CB -0.025 63.185 63.200 0.017 0.000 0.861 16 S HN 0.686 nan 8.310 nan 0.000 0.456 17 E N 1.261 121.481 120.200 0.032 0.000 2.107 17 E HA -0.115 4.236 4.350 0.002 0.000 0.191 17 E C 2.080 178.706 176.600 0.043 0.000 0.982 17 E CA 1.043 57.459 56.400 0.028 0.000 0.809 17 E CB -0.653 29.056 29.700 0.016 0.000 0.756 17 E HN 0.527 nan 8.360 nan 0.000 0.459 18 K N 0.681 121.124 120.400 0.072 0.000 2.057 18 K HA -0.014 4.307 4.320 0.002 0.000 0.206 18 K C 2.416 179.168 176.600 0.254 0.000 1.050 18 K CA 1.134 57.498 56.287 0.129 0.000 0.935 18 K CB -0.101 32.507 32.500 0.180 0.000 0.715 18 K HN 0.128 nan 8.250 nan 0.000 0.439 19 I N 0.466 121.155 120.570 0.199 0.000 2.286 19 I HA -0.284 3.887 4.170 0.002 0.000 0.248 19 I C 2.665 178.870 176.117 0.148 0.000 1.115 19 I CA 1.037 62.449 61.300 0.187 0.000 1.392 19 I CB -0.236 37.812 38.000 0.079 0.000 1.065 19 I HN 0.223 nan 8.210 nan 0.000 0.418 20 R N 0.754 121.306 120.500 0.086 0.000 2.096 20 R HA -0.217 4.124 4.340 0.002 0.000 0.235 20 R C 2.240 178.564 176.300 0.040 0.000 1.127 20 R CA 1.619 57.749 56.100 0.051 0.000 0.968 20 R CB -0.123 30.192 30.300 0.025 0.000 0.861 20 R HN 0.372 nan 8.270 nan 0.000 0.440 21 E N -0.615 119.596 120.200 0.019 0.000 2.051 21 E HA -0.202 4.149 4.350 0.002 0.000 0.192 21 E C 1.720 178.255 176.600 -0.108 0.000 0.991 21 E CA 1.381 57.732 56.400 -0.081 0.000 0.799 21 E CB -0.072 29.524 29.700 -0.172 0.000 0.748 21 E HN 0.247 nan 8.360 nan 0.000 0.449 22 F N 0.699 120.645 119.950 -0.006 0.000 2.102 22 F HA -0.159 4.369 4.527 0.001 0.000 0.298 22 F C 2.442 178.237 175.800 -0.008 0.000 1.105 22 F CA 1.225 59.222 58.000 -0.006 0.000 1.239 22 F CB -0.695 38.303 39.000 -0.005 0.000 0.991 22 F HN 0.091 nan 8.300 nan 0.000 0.474 23 A N 0.067 122.998 122.820 0.185 0.000 1.883 23 A HA -0.236 4.085 4.320 0.002 0.000 0.217 23 A C 2.258 179.875 177.584 0.054 0.000 1.186 23 A CA 1.855 53.948 52.037 0.094 0.000 0.624 23 A CB -0.710 18.326 19.000 0.060 0.000 0.822 23 A HN 0.313 nan 8.150 nan 0.000 0.444 24 K N -1.107 119.313 120.400 0.034 0.000 2.074 24 K HA -0.147 4.174 4.320 0.002 0.000 0.209 24 K C 2.155 178.758 176.600 0.005 0.000 1.048 24 K CA 1.862 58.155 56.287 0.009 0.000 0.926 24 K CB -0.512 31.983 32.500 -0.008 0.000 0.713 24 K HN 0.503 nan 8.250 nan 0.000 0.444 25 T N 1.647 116.202 114.554 0.001 0.000 2.746 25 T HA -0.086 4.265 4.350 0.002 0.000 0.267 25 T C 1.931 176.646 174.700 0.026 0.000 1.039 25 T CA 1.101 63.202 62.100 0.000 0.000 1.142 25 T CB -0.137 68.719 68.868 -0.020 0.000 0.866 25 T HN 0.142 nan 8.240 nan 0.000 0.444 26 I N 0.760 121.362 120.570 0.053 0.000 2.286 26 I HA -0.134 4.037 4.170 0.002 0.000 0.248 26 I C 2.668 178.803 176.117 0.031 0.000 1.115 26 I CA 1.131 62.462 61.300 0.051 0.000 1.392 26 I CB -0.291 37.746 38.000 0.061 0.000 1.065 26 I HN 0.189 nan 8.210 nan 0.000 0.418 27 E N 0.935 121.150 120.200 0.025 0.000 2.058 27 E HA -0.201 4.150 4.350 0.002 0.000 0.194 27 E C 2.244 178.852 176.600 0.014 0.000 0.997 27 E CA 1.794 58.203 56.400 0.016 0.000 0.801 27 E CB -0.187 29.521 29.700 0.013 0.000 0.746 27 E HN 0.225 nan 8.360 nan 0.000 0.450 28 S N -0.937 114.770 115.700 0.011 0.000 2.353 28 S HA -0.157 4.313 4.470 0.002 0.000 0.222 28 S C 1.948 176.555 174.600 0.011 0.000 1.035 28 S CA 1.379 59.583 58.200 0.007 0.000 1.025 28 S CB -0.375 62.825 63.200 -0.000 0.000 0.902 28 S HN 0.220 nan 8.310 nan 0.000 0.440 29 V N 1.733 121.656 119.914 0.015 0.000 2.490 29 V HA -0.168 3.953 4.120 0.002 0.000 0.250 29 V C 2.471 178.581 176.094 0.026 0.000 1.061 29 V CA 1.621 63.934 62.300 0.020 0.000 1.064 29 V CB -1.123 30.715 31.823 0.026 0.000 0.670 29 V HN 0.545 nan 8.190 nan 0.000 0.461 30 A N -0.758 122.077 122.820 0.025 0.000 2.066 30 A HA -0.154 4.167 4.320 0.002 0.000 0.218 30 A C 2.196 179.792 177.584 0.021 0.000 1.157 30 A CA 0.994 53.046 52.037 0.024 0.000 0.670 30 A CB -0.270 18.741 19.000 0.018 0.000 0.804 30 A HN 0.553 nan 8.150 nan 0.000 0.453 31 Q N 0.207 120.017 119.800 0.017 0.000 2.084 31 Q HA -0.246 4.095 4.340 0.002 0.000 0.202 31 Q C 2.176 178.185 176.000 0.015 0.000 0.978 31 Q CA 2.021 57.832 55.803 0.014 0.000 0.844 31 Q CB -0.454 28.291 28.738 0.010 0.000 0.898 31 Q HN 1.001 nan 8.270 nan 0.000 0.426 32 Q N 0.254 120.064 119.800 0.018 0.000 2.123 32 Q HA 0.049 4.389 4.340 0.002 0.000 0.196 32 Q C 0.303 176.319 176.000 0.028 0.000 0.958 32 Q CA 0.704 56.518 55.803 0.020 0.000 0.841 32 Q CB 0.108 28.857 28.738 0.018 0.000 0.915 32 Q HN 0.277 nan 8.270 nan 0.000 0.455 33 N N -0.182 118.538 118.700 0.035 0.000 3.091 33 N HA 0.275 5.016 4.740 0.002 0.000 0.329 33 N C -1.471 174.075 175.510 0.060 0.000 1.430 33 N CA -0.814 52.266 53.050 0.050 0.000 0.755 33 N CB 0.819 39.340 38.487 0.057 0.000 1.626 33 N HN -0.119 nan 8.380 nan 0.000 0.614 34 Q N 1.150 121.006 119.800 0.092 0.000 2.394 34 Q HA 0.487 4.828 4.340 0.002 0.000 0.259 34 Q C -1.916 174.193 176.000 0.181 0.000 1.021 34 Q CA -0.525 55.349 55.803 0.118 0.000 0.805 34 Q CB 0.971 29.810 28.738 0.167 0.000 1.226 34 Q HN 0.415 nan 8.270 nan 0.000 0.476 35 V N 5.534 125.502 119.914 0.090 0.000 2.398 35 V HA 0.536 4.657 4.120 0.002 0.000 0.286 35 V C -0.511 175.607 176.094 0.040 0.000 1.026 35 V CA -0.526 61.852 62.300 0.131 0.000 0.868 35 V CB 0.839 32.700 31.823 0.064 0.000 0.982 35 V HN 0.674 nan 8.190 nan 0.000 0.443 36 F N 3.074 123.048 119.950 0.039 0.000 2.450 36 F HA 0.704 5.231 4.527 0.002 0.000 0.332 36 F C 0.008 175.813 175.800 0.009 0.000 1.093 36 F CA -0.951 57.057 58.000 0.014 0.000 1.003 36 F CB 2.082 41.087 39.000 0.008 0.000 1.151 36 F HN 0.171 nan 8.300 nan 0.000 0.474 37 V N 3.760 123.741 119.914 0.112 0.000 2.483 37 V HA 0.404 4.525 4.120 0.002 0.000 0.297 37 V C -0.736 175.366 176.094 0.013 0.000 1.027 37 V CA -0.826 61.508 62.300 0.058 0.000 0.855 37 V CB 1.822 33.650 31.823 0.008 0.000 0.995 37 V HN 0.480 nan 8.190 nan 0.000 0.424 38 V N 5.812 125.734 119.914 0.014 0.000 2.334 38 V HA 0.436 4.557 4.120 0.002 0.000 0.281 38 V C 0.154 176.223 176.094 -0.042 0.000 1.016 38 V CA -0.609 61.668 62.300 -0.038 0.000 0.832 38 V CB 1.593 33.386 31.823 -0.050 0.000 0.999 38 V HN 0.748 nan 8.190 nan 0.000 0.439 39 V N 3.095 122.966 119.914 -0.071 0.000 2.904 39 V HA 1.009 5.130 4.120 0.002 0.000 0.305 39 V C 0.561 176.610 176.094 -0.075 0.000 1.067 39 V CA 0.165 62.417 62.300 -0.079 0.000 1.044 39 V CB 1.464 33.230 31.823 -0.094 0.000 1.050 39 V HN 0.816 nan 8.190 nan 0.000 0.475 40 G N 1.495 110.254 108.800 -0.068 0.000 2.667 40 G HA2 0.547 4.508 3.960 0.002 0.000 0.310 40 G HA3 0.547 4.508 3.960 0.002 0.000 0.310 40 G C 0.702 175.567 174.900 -0.059 0.000 1.259 40 G CA -0.405 44.661 45.100 -0.057 0.000 1.019 40 G HN 1.309 nan 8.290 nan 0.000 0.496 41 G N -1.106 107.665 108.800 -0.048 0.000 2.448 41 G HA2 0.375 4.335 3.960 0.002 0.000 0.218 41 G HA3 0.375 4.335 3.960 0.002 0.000 0.218 41 G C 1.322 176.205 174.900 -0.028 0.000 1.135 41 G CA 1.102 46.176 45.100 -0.043 0.000 0.784 41 G HN 1.927 nan 8.290 nan 0.000 0.543 42 G N 0.324 109.110 108.800 -0.024 0.000 2.574 42 G HA2 -0.405 3.556 3.960 0.002 0.000 0.282 42 G HA3 -0.405 3.556 3.960 0.002 0.000 0.282 42 G C 1.017 175.920 174.900 0.004 0.000 1.257 42 G CA 0.813 45.904 45.100 -0.015 0.000 0.956 42 G HN 0.506 nan 8.290 nan 0.000 0.560 43 K N -0.788 119.619 120.400 0.010 0.000 2.020 43 K HA -0.116 4.205 4.320 0.002 0.000 0.212 43 K C 2.759 179.393 176.600 0.056 0.000 1.050 43 K CA 2.179 58.482 56.287 0.027 0.000 0.929 43 K CB -0.379 32.137 32.500 0.026 0.000 0.714 43 K HN 0.435 nan 8.250 nan 0.000 0.443 44 L N 0.994 122.253 121.223 0.061 0.000 2.010 44 L HA -0.272 4.069 4.340 0.002 0.000 0.219 44 L C 2.220 179.176 176.870 0.144 0.000 1.077 44 L CA 2.482 57.387 54.840 0.108 0.000 0.773 44 L CB -0.912 41.157 42.059 0.017 0.000 0.892 44 L HN 0.313 nan 8.230 nan 0.000 0.436 45 A N -1.019 121.834 122.820 0.055 0.000 1.872 45 A HA -0.172 4.149 4.320 0.002 0.000 0.214 45 A C 2.374 180.003 177.584 0.076 0.000 1.187 45 A CA 1.547 53.612 52.037 0.047 0.000 0.614 45 A CB -0.514 18.484 19.000 -0.003 0.000 0.826 45 A HN 0.499 nan 8.150 nan 0.000 0.442 46 R N -0.555 119.976 120.500 0.051 0.000 2.096 46 R HA -0.196 4.145 4.340 0.002 0.000 0.240 46 R C 2.321 178.649 176.300 0.047 0.000 1.139 46 R CA 1.754 57.877 56.100 0.038 0.000 0.952 46 R CB -0.380 29.933 30.300 0.022 0.000 0.854 46 R HN 0.771 nan 8.270 nan 0.000 0.436 47 E N -0.232 120.006 120.200 0.063 0.000 2.038 47 E HA -0.230 4.121 4.350 0.002 0.000 0.195 47 E C 1.715 178.308 176.600 -0.011 0.000 1.000 47 E CA 1.491 57.900 56.400 0.016 0.000 0.803 47 E CB -0.073 29.647 29.700 0.034 0.000 0.750 47 E HN 0.343 nan 8.360 nan 0.000 0.448 48 Y N 0.170 120.465 120.300 -0.008 0.000 2.263 48 Y HA -0.083 4.468 4.550 0.002 0.000 0.292 48 Y C 2.094 177.995 175.900 0.002 0.000 1.130 48 Y CA 0.992 59.089 58.100 -0.004 0.000 1.179 48 Y CB 0.040 38.492 38.460 -0.013 0.000 0.998 48 Y HN 0.096 nan 8.280 nan 0.000 0.532 49 I N -0.225 120.425 120.570 0.133 0.000 2.163 49 I HA -0.320 3.851 4.170 0.002 0.000 0.240 49 I C 2.530 178.676 176.117 0.047 0.000 1.081 49 I CA 1.361 62.706 61.300 0.075 0.000 1.353 49 I CB -0.407 37.618 38.000 0.042 0.000 1.054 49 I HN 0.077 nan 8.210 nan 0.000 0.407 50 K N 0.775 121.190 120.400 0.026 0.000 2.015 50 K HA -0.270 4.051 4.320 0.002 0.000 0.220 50 K C 2.324 178.921 176.600 -0.005 0.000 1.055 50 K CA 2.445 58.735 56.287 0.004 0.000 0.951 50 K CB -0.212 32.282 32.500 -0.011 0.000 0.725 50 K HN 0.150 nan 8.250 nan 0.000 0.449 51 S N -0.118 115.561 115.700 -0.035 0.000 2.383 51 S HA -0.151 4.320 4.470 0.002 0.000 0.229 51 S C 1.865 176.470 174.600 0.008 0.000 1.030 51 S CA 1.251 59.421 58.200 -0.049 0.000 1.002 51 S CB -0.209 62.904 63.200 -0.145 0.000 0.829 51 S HN 0.540 nan 8.310 nan 0.000 0.467 52 A N 1.336 124.186 122.820 0.051 0.000 1.897 52 A HA -0.005 4.315 4.320 0.002 0.000 0.215 52 A C 2.110 179.749 177.584 0.091 0.000 1.181 52 A CA 0.992 53.092 52.037 0.106 0.000 0.620 52 A CB -0.387 18.709 19.000 0.159 0.000 0.821 52 A HN 0.378 nan 8.150 nan 0.000 0.443 53 R N -0.330 120.210 120.500 0.066 0.000 2.083 53 R HA -0.156 4.185 4.340 0.002 0.000 0.237 53 R C 2.120 178.440 176.300 0.033 0.000 1.137 53 R CA 1.751 57.880 56.100 0.049 0.000 0.951 53 R CB -0.348 29.972 30.300 0.034 0.000 0.851 53 R HN 0.663 nan 8.270 nan 0.000 0.434 54 E N 0.290 120.503 120.200 0.021 0.000 2.187 54 E HA -0.215 4.136 4.350 0.002 0.000 0.199 54 E C 1.545 178.153 176.600 0.014 0.000 1.004 54 E CA 1.150 57.556 56.400 0.010 0.000 0.813 54 E CB -0.046 29.653 29.700 -0.002 0.000 0.736 54 E HN 0.314 nan 8.360 nan 0.000 0.468 55 L N -0.947 120.290 121.223 0.024 0.000 2.592 55 L HA 0.190 4.530 4.340 0.002 0.000 0.227 55 L C 0.990 177.875 176.870 0.024 0.000 1.127 55 L CA 0.208 55.062 54.840 0.024 0.000 0.884 55 L CB 0.421 42.500 42.059 0.034 0.000 1.065 55 L HN 0.213 nan 8.230 nan 0.000 0.457 56 G N 0.628 109.446 108.800 0.030 0.000 2.255 56 G HA2 -0.148 3.813 3.960 0.002 0.000 0.239 56 G HA3 -0.148 3.813 3.960 0.002 0.000 0.239 56 G C 0.180 175.098 174.900 0.031 0.000 1.083 56 G CA -0.123 44.991 45.100 0.024 0.000 0.826 56 G HN 0.432 nan 8.290 nan 0.000 0.493 57 A N 0.233 123.095 122.820 0.070 0.000 2.371 57 A HA 0.818 5.139 4.320 0.002 0.000 0.257 57 A C 1.177 178.823 177.584 0.102 0.000 1.089 57 A CA 0.709 52.815 52.037 0.115 0.000 0.794 57 A CB 0.434 19.581 19.000 0.244 0.000 1.029 57 A HN 2.084 nan 8.150 nan 0.000 0.488 58 S N 0.671 116.437 115.700 0.110 0.000 2.584 58 S HA 0.089 4.560 4.470 0.002 0.000 0.270 58 S C 0.845 175.526 174.600 0.136 0.000 1.346 58 S CA 0.322 58.585 58.200 0.106 0.000 1.018 58 S CB 0.921 64.183 63.200 0.104 0.000 0.899 58 S HN 0.809 nan 8.310 nan 0.000 0.542 59 E N 1.227 121.476 120.200 0.082 0.000 2.106 59 E HA -0.142 4.209 4.350 0.002 0.000 0.192 59 E C 1.578 178.202 176.600 0.040 0.000 0.984 59 E CA 1.591 58.021 56.400 0.051 0.000 0.806 59 E CB -0.470 29.241 29.700 0.018 0.000 0.750 59 E HN 0.894 nan 8.360 nan 0.000 0.458 60 T N 0.600 115.194 114.554 0.066 0.000 2.684 60 T HA -0.181 4.170 4.350 0.002 0.000 0.267 60 T C 1.489 176.259 174.700 0.117 0.000 1.036 60 T CA 1.228 63.352 62.100 0.041 0.000 1.148 60 T CB -0.483 68.461 68.868 0.126 0.000 0.863 60 T HN 0.183 nan 8.240 nan 0.000 0.436 61 F N 1.206 121.227 119.950 0.120 0.000 2.186 61 F HA -0.067 4.460 4.527 0.001 0.000 0.299 61 F C 2.543 178.426 175.800 0.138 0.000 1.090 61 F CA -0.075 58.053 58.000 0.213 0.000 1.307 61 F CB -0.753 38.332 39.000 0.143 0.000 1.019 61 F HN 0.172 nan 8.300 nan 0.000 0.489 62 C N 0.315 119.699 119.300 0.139 0.000 2.398 62 C HA -0.234 4.227 4.460 0.002 0.000 0.276 62 C C 2.617 177.564 174.990 -0.071 0.000 1.222 62 C CA 1.453 60.487 59.018 0.028 0.000 1.746 62 C CB -1.078 26.689 27.740 0.045 0.000 2.039 62 C HN 0.471 nan 8.230 nan 0.000 0.470 63 D N -0.607 119.724 120.400 -0.115 0.000 2.133 63 D HA -0.151 4.490 4.640 0.002 0.000 0.192 63 D C 1.807 177.948 176.300 -0.264 0.000 1.001 63 D CA 1.671 55.540 54.000 -0.218 0.000 0.844 63 D CB -0.425 40.185 40.800 -0.316 0.000 0.944 63 D HN 0.556 nan 8.370 nan 0.000 0.447 64 Y N 1.097 121.300 120.300 -0.160 0.000 2.114 64 Y HA -0.119 4.432 4.550 0.002 0.000 0.284 64 Y C 2.593 178.338 175.900 -0.260 0.000 1.143 64 Y CA 0.471 58.436 58.100 -0.224 0.000 1.135 64 Y CB -0.625 37.646 38.460 -0.315 0.000 0.980 64 Y HN 0.004 nan 8.280 nan 0.000 0.499 65 I N -0.526 119.933 120.570 -0.184 0.000 2.185 65 I HA -0.353 3.818 4.170 0.002 0.000 0.246 65 I C 2.566 178.617 176.117 -0.110 0.000 1.088 65 I CA 1.790 62.989 61.300 -0.168 0.000 1.347 65 I CB -1.173 36.753 38.000 -0.123 0.000 1.041 65 I HN 0.356 nan 8.210 nan 0.000 0.415 66 G N 1.396 110.142 108.800 -0.090 0.000 2.421 66 G HA2 -0.181 3.780 3.960 0.002 0.000 0.216 66 G HA3 -0.181 3.780 3.960 0.002 0.000 0.216 66 G C 1.579 176.427 174.900 -0.087 0.000 1.171 66 G CA 0.386 45.441 45.100 -0.076 0.000 0.775 66 G HN 0.202 nan 8.290 nan 0.000 0.543 67 I N 1.950 122.468 120.570 -0.088 0.000 2.179 67 I HA -0.140 4.031 4.170 0.002 0.000 0.242 67 I C 3.322 179.389 176.117 -0.084 0.000 1.088 67 I CA 1.254 62.505 61.300 -0.082 0.000 1.357 67 I CB -1.527 36.440 38.000 -0.054 0.000 1.051 67 I HN 0.258 nan 8.210 nan 0.000 0.409 68 A N 1.511 124.281 122.820 -0.084 0.000 1.884 68 A HA -0.265 4.056 4.320 0.002 0.000 0.219 68 A C 2.616 180.122 177.584 -0.129 0.000 1.197 68 A CA 2.941 54.914 52.037 -0.107 0.000 0.637 68 A CB -1.073 17.847 19.000 -0.133 0.000 0.827 68 A HN 0.461 nan 8.150 nan 0.000 0.450 69 A N -0.665 122.068 122.820 -0.144 0.000 1.908 69 A HA -0.122 4.199 4.320 0.002 0.000 0.218 69 A C 2.456 179.973 177.584 -0.112 0.000 1.181 69 A CA 2.805 54.752 52.037 -0.151 0.000 0.627 69 A CB -1.538 17.381 19.000 -0.136 0.000 0.818 69 A HN 0.888 nan 8.150 nan 0.000 0.445 70 T N -1.792 112.703 114.554 -0.099 0.000 2.708 70 T HA -0.186 4.165 4.350 0.002 0.000 0.266 70 T C 1.936 176.577 174.700 -0.099 0.000 1.037 70 T CA 1.192 63.235 62.100 -0.094 0.000 1.146 70 T CB -0.439 68.371 68.868 -0.097 0.000 0.865 70 T HN 0.455 nan 8.240 nan 0.000 0.435 71 R N 0.749 121.188 120.500 -0.102 0.000 2.105 71 R HA 0.033 4.374 4.340 0.002 0.000 0.239 71 R C 2.426 178.669 176.300 -0.096 0.000 1.135 71 R CA 0.945 56.985 56.100 -0.100 0.000 0.967 71 R CB -1.162 29.082 30.300 -0.094 0.000 0.861 71 R HN 0.361 nan 8.270 nan 0.000 0.442 72 L N 1.673 122.836 121.223 -0.100 0.000 2.027 72 L HA -0.115 4.226 4.340 0.002 0.000 0.206 72 L C 1.384 178.204 176.870 -0.084 0.000 1.074 72 L CA 1.788 56.571 54.840 -0.095 0.000 0.745 72 L CB -0.917 41.074 42.059 -0.113 0.000 0.898 72 L HN 0.123 nan 8.230 nan 0.000 0.433 73 N N -0.555 118.095 118.700 -0.084 0.000 2.149 73 N HA -0.191 4.550 4.740 0.002 0.000 0.188 73 N C 1.836 177.299 175.510 -0.080 0.000 1.019 73 N CA 1.322 54.326 53.050 -0.077 0.000 0.857 73 N CB -0.264 38.176 38.487 -0.079 0.000 0.997 73 N HN 0.520 nan 8.380 nan 0.000 0.426 74 A N 1.254 124.022 122.820 -0.086 0.000 1.877 74 A HA -0.169 4.151 4.320 0.002 0.000 0.216 74 A C 2.169 179.703 177.584 -0.084 0.000 1.186 74 A CA 1.292 53.276 52.037 -0.089 0.000 0.620 74 A CB -0.540 18.401 19.000 -0.098 0.000 0.822 74 A HN 0.176 nan 8.150 nan 0.000 0.443 75 M N -1.368 118.183 119.600 -0.082 0.000 2.088 75 M HA -0.218 4.263 4.480 0.002 0.000 0.256 75 M C 2.254 178.516 176.300 -0.064 0.000 1.071 75 M CA 1.865 57.120 55.300 -0.075 0.000 1.097 75 M CB -0.656 31.902 32.600 -0.070 0.000 1.315 75 M HN 0.437 nan 8.290 nan 0.000 0.406 76 L N 0.563 121.751 121.223 -0.058 0.000 2.043 76 L HA -0.206 4.135 4.340 0.002 0.000 0.212 76 L C 2.271 179.117 176.870 -0.041 0.000 1.075 76 L CA 1.579 56.392 54.840 -0.046 0.000 0.752 76 L CB -0.703 41.330 42.059 -0.043 0.000 0.891 76 L HN 0.247 nan 8.230 nan 0.000 0.432 77 L N -0.874 120.318 121.223 -0.051 0.000 2.093 77 L HA -0.143 4.198 4.340 0.002 0.000 0.208 77 L C 2.257 179.102 176.870 -0.042 0.000 1.085 77 L CA 1.694 56.508 54.840 -0.043 0.000 0.755 77 L CB -0.489 41.534 42.059 -0.059 0.000 0.904 77 L HN 0.278 nan 8.230 nan 0.000 0.435 78 I N -1.092 119.442 120.570 -0.060 0.000 2.315 78 I HA -0.256 3.915 4.170 0.002 0.000 0.248 78 I C 2.318 178.401 176.117 -0.057 0.000 1.117 78 I CA 1.080 62.337 61.300 -0.072 0.000 1.404 78 I CB -0.375 37.566 38.000 -0.098 0.000 1.071 78 I HN 0.206 nan 8.210 nan 0.000 0.419 79 S N 1.181 116.853 115.700 -0.047 0.000 2.372 79 S HA -0.287 4.184 4.470 0.002 0.000 0.227 79 S C 2.232 176.819 174.600 -0.023 0.000 1.044 79 S CA 1.664 59.844 58.200 -0.034 0.000 1.050 79 S CB -0.547 62.636 63.200 -0.027 0.000 0.901 79 S HN 0.586 nan 8.310 nan 0.000 0.447 80 A N 0.477 123.287 122.820 -0.016 0.000 2.014 80 A HA 0.237 4.558 4.320 0.002 0.000 0.218 80 A C 1.112 178.695 177.584 -0.002 0.000 1.163 80 A CA 0.465 52.501 52.037 -0.002 0.000 0.652 80 A CB -0.355 18.653 19.000 0.013 0.000 0.808 80 A HN 0.567 nan 8.150 nan 0.000 0.449 81 I N -0.220 120.342 120.570 -0.013 0.000 2.328 81 I HA 0.353 4.524 4.170 0.002 0.000 0.287 81 I C -1.922 174.182 176.117 -0.021 0.000 1.012 81 I CA -2.586 58.707 61.300 -0.012 0.000 1.195 81 I CB 2.145 40.140 38.000 -0.008 0.000 1.350 81 I HN -0.069 nan 8.210 nan 0.000 0.464 82 P HA -0.050 nan 4.420 nan 0.000 0.221 82 P C 0.797 178.104 177.300 0.012 0.000 1.150 82 P CA 0.893 63.992 63.100 -0.002 0.000 0.800 82 P CB 0.239 31.943 31.700 0.007 0.000 0.787 83 S N -0.661 115.049 115.700 0.018 0.000 2.671 83 S HA 0.340 4.811 4.470 0.002 0.000 0.220 83 S C 1.051 175.678 174.600 0.044 0.000 0.951 83 S CA -0.250 57.983 58.200 0.055 0.000 0.932 83 S CB -0.324 62.904 63.200 0.045 0.000 0.777 83 S HN 0.217 nan 8.310 nan 0.000 0.508 84 A N 1.544 124.330 122.820 -0.056 0.000 2.304 84 A HA 0.783 5.104 4.320 0.002 0.000 0.301 84 A C 0.402 177.720 177.584 -0.443 0.000 1.132 84 A CA -0.629 51.305 52.037 -0.171 0.000 0.819 84 A CB 0.257 19.169 19.000 -0.147 0.000 1.094 84 A HN 0.425 nan 8.150 nan 0.000 0.492 85 A N 1.734 124.130 122.820 -0.707 0.000 2.524 85 A HA 0.326 4.647 4.320 0.002 0.000 0.250 85 A C 0.946 178.208 177.584 -0.536 0.000 1.078 85 A CA -0.215 51.149 52.037 -1.123 0.000 0.761 85 A CB 0.112 18.647 19.000 -0.776 0.000 1.012 85 A HN 0.724 nan 8.150 nan 0.000 0.500 86 K N 1.315 121.449 120.400 -0.442 0.000 2.439 86 K HA -0.065 4.256 4.320 0.002 0.000 0.197 86 K C 0.597 177.094 176.600 -0.172 0.000 1.041 86 K CA 0.803 56.955 56.287 -0.225 0.000 0.970 86 K CB -0.238 32.175 32.500 -0.145 0.000 0.773 86 K HN 0.686 nan 8.250 nan 0.000 0.479 87 K N 0.989 121.276 120.400 -0.189 0.000 2.205 87 K HA 0.147 4.468 4.320 0.002 0.000 0.279 87 K C -0.703 175.817 176.600 -0.133 0.000 1.027 87 K CA -0.258 55.954 56.287 -0.126 0.000 0.932 87 K CB 1.197 33.645 32.500 -0.088 0.000 1.032 87 K HN -0.322 nan 8.250 nan 0.000 0.466 88 V N 8.000 127.850 119.914 -0.107 0.000 2.353 88 V HA 0.257 4.378 4.120 0.002 0.000 0.264 88 V C -1.899 174.136 176.094 -0.098 0.000 1.049 88 V CA -1.763 60.471 62.300 -0.110 0.000 0.896 88 V CB 0.486 32.248 31.823 -0.103 0.000 1.025 88 V HN 0.907 nan 8.190 nan 0.000 0.475 89 P HA 0.031 nan 4.420 nan 0.000 0.268 89 P C 0.400 177.631 177.300 -0.115 0.000 1.208 89 P CA 0.312 63.358 63.100 -0.091 0.000 0.777 89 P CB 1.630 33.276 31.700 -0.091 0.000 0.875 90 V N 0.360 120.222 119.914 -0.087 0.000 3.605 90 V HA 0.127 4.248 4.120 0.002 0.000 0.284 90 V C -0.104 175.940 176.094 -0.084 0.000 1.386 90 V CA 0.854 63.105 62.300 -0.082 0.000 1.053 90 V CB -0.459 31.343 31.823 -0.034 0.000 0.857 90 V HN 0.842 nan 8.190 nan 0.000 0.436 91 D N -3.324 117.022 120.400 -0.090 0.000 2.639 91 D HA 0.214 4.855 4.640 0.002 0.000 0.271 91 D C 0.317 176.565 176.300 -0.088 0.000 1.254 91 D CA -0.578 53.398 54.000 -0.039 0.000 0.810 91 D CB 0.210 41.076 40.800 0.109 0.000 1.351 91 D HN -0.114 nan 8.370 nan 0.000 0.427 92 F N -0.389 119.390 119.950 -0.285 0.000 2.186 92 F HA -0.034 4.494 4.527 0.001 0.000 0.299 92 F C 2.380 178.055 175.800 -0.208 0.000 1.090 92 F CA 0.671 58.387 58.000 -0.473 0.000 1.307 92 F CB -0.427 37.792 39.000 -1.302 0.000 1.019 92 F HN 0.144 nan 8.300 nan 0.000 0.489 93 M N 0.334 120.011 119.600 0.129 0.000 2.065 93 M HA -0.230 4.251 4.480 0.002 0.000 0.259 93 M C 2.121 178.539 176.300 0.196 0.000 1.071 93 M CA 1.800 57.270 55.300 0.283 0.000 1.109 93 M CB -0.621 32.129 32.600 0.249 0.000 1.313 93 M HN 0.053 nan 8.290 nan 0.000 0.408 94 E N 0.128 120.399 120.200 0.118 0.000 2.108 94 E HA -0.282 4.069 4.350 0.002 0.000 0.203 94 E C 2.071 178.722 176.600 0.085 0.000 1.022 94 E CA 1.621 58.068 56.400 0.078 0.000 0.823 94 E CB -0.320 29.398 29.700 0.030 0.000 0.744 94 E HN 0.577 nan 8.360 nan 0.000 0.456 95 A N 0.953 123.816 122.820 0.073 0.000 1.933 95 A HA -0.235 4.085 4.320 0.002 0.000 0.218 95 A C 2.007 179.753 177.584 0.270 0.000 1.175 95 A CA 1.550 53.653 52.037 0.109 0.000 0.628 95 A CB -0.323 18.711 19.000 0.058 0.000 0.814 95 A HN 0.238 nan 8.150 nan 0.000 0.444 96 E N -0.632 119.768 120.200 0.333 0.000 2.122 96 E HA -0.128 4.223 4.350 0.002 0.000 0.190 96 E C 1.893 178.642 176.600 0.248 0.000 0.977 96 E CA 0.728 57.364 56.400 0.392 0.000 0.820 96 E CB -0.003 29.960 29.700 0.439 0.000 0.770 96 E HN 0.714 nan 8.360 nan 0.000 0.462 97 E N 0.631 120.947 120.200 0.194 0.000 2.049 97 E HA -0.210 4.141 4.350 0.002 0.000 0.198 97 E C 2.124 178.795 176.600 0.118 0.000 1.007 97 E CA 1.339 57.820 56.400 0.136 0.000 0.809 97 E CB -0.067 29.702 29.700 0.114 0.000 0.749 97 E HN 0.246 nan 8.360 nan 0.000 0.450 98 L N 0.793 122.088 121.223 0.119 0.000 2.191 98 L HA -0.168 4.173 4.340 0.002 0.000 0.212 98 L C 2.503 179.450 176.870 0.128 0.000 1.103 98 L CA 1.119 56.045 54.840 0.144 0.000 0.769 98 L CB -0.471 41.639 42.059 0.085 0.000 0.908 98 L HN 0.221 nan 8.230 nan 0.000 0.438 99 S N -0.712 115.027 115.700 0.065 0.000 2.447 99 S HA -0.121 4.350 4.470 0.002 0.000 0.233 99 S C 1.843 176.473 174.600 0.048 0.000 1.006 99 S CA 0.539 58.739 58.200 0.000 0.000 0.957 99 S CB -0.160 63.111 63.200 0.117 0.000 0.773 99 S HN 0.323 nan 8.310 nan 0.000 0.507 100 K N 1.140 121.578 120.400 0.064 0.000 2.366 100 K HA 0.245 4.566 4.320 0.002 0.000 0.198 100 K C 1.624 178.198 176.600 -0.043 0.000 1.044 100 K CA 0.568 56.872 56.287 0.028 0.000 0.973 100 K CB -0.330 32.194 32.500 0.040 0.000 0.767 100 K HN 0.490 nan 8.250 nan 0.000 0.475 101 L N -1.340 119.831 121.223 -0.087 0.000 2.672 101 L HA 0.201 4.542 4.340 0.002 0.000 0.236 101 L C -0.086 176.431 176.870 -0.588 0.000 1.092 101 L CA -0.068 54.579 54.840 -0.322 0.000 0.887 101 L CB 0.232 42.065 42.059 -0.376 0.000 1.168 101 L HN -0.081 nan 8.230 nan 0.000 0.502 102 Y N -1.202 119.067 120.300 -0.052 0.000 2.512 102 Y HA 0.420 4.971 4.550 0.002 0.000 0.348 102 Y C 0.808 176.649 175.900 -0.098 0.000 0.990 102 Y CA -1.111 56.945 58.100 -0.073 0.000 1.033 102 Y CB 1.264 39.670 38.460 -0.091 0.000 1.259 102 Y HN -0.262 nan 8.280 nan 0.000 0.461 103 R N 0.748 121.298 120.500 0.083 0.000 2.200 103 R HA 0.171 4.512 4.340 0.002 0.000 0.208 103 R C -0.523 175.752 176.300 -0.041 0.000 1.033 103 R CA 0.338 56.445 56.100 0.012 0.000 1.000 103 R CB 0.019 30.332 30.300 0.022 0.000 0.906 103 R HN 0.337 nan 8.270 nan 0.000 0.462 104 V N 1.228 121.117 119.914 -0.040 0.000 2.531 104 V HA 0.347 4.468 4.120 0.002 0.000 0.301 104 V C -0.463 175.513 176.094 -0.196 0.000 1.034 104 V CA -0.831 61.396 62.300 -0.122 0.000 0.865 104 V CB 2.655 34.438 31.823 -0.067 0.000 0.995 104 V HN -0.267 nan 8.190 nan 0.000 0.424 105 V N 5.376 125.095 119.914 -0.326 0.000 2.555 105 V HA 0.617 4.738 4.120 0.002 0.000 0.302 105 V C -0.540 175.432 176.094 -0.202 0.000 1.038 105 V CA -0.609 61.507 62.300 -0.306 0.000 0.887 105 V CB 2.230 33.790 31.823 -0.438 0.000 0.991 105 V HN 0.584 nan 8.190 nan 0.000 0.434 106 V N 6.043 125.862 119.914 -0.158 0.000 2.483 106 V HA 0.596 4.717 4.120 0.002 0.000 0.297 106 V C -0.184 175.839 176.094 -0.118 0.000 1.027 106 V CA -0.420 61.812 62.300 -0.113 0.000 0.855 106 V CB 1.525 33.285 31.823 -0.106 0.000 0.995 106 V HN 0.952 nan 8.190 nan 0.000 0.424 107 M N 3.254 122.785 119.600 -0.114 0.000 2.644 107 M HA 0.926 5.407 4.480 0.002 0.000 0.304 107 M C 0.363 176.575 176.300 -0.146 0.000 1.215 107 M CA -0.467 54.745 55.300 -0.146 0.000 0.871 107 M CB 2.157 34.638 32.600 -0.199 0.000 1.740 107 M HN 0.523 nan 8.290 nan 0.000 0.464 108 G N 0.415 109.123 108.800 -0.154 0.000 2.975 108 G HA2 0.633 4.594 3.960 0.002 0.000 0.159 108 G HA3 0.633 4.594 3.960 0.002 0.000 0.159 108 G C -0.017 174.770 174.900 -0.187 0.000 1.525 108 G CA -0.389 44.624 45.100 -0.145 0.000 1.075 108 G HN 0.984 nan 8.290 nan 0.000 0.574 109 G N -1.937 106.759 108.800 -0.173 0.000 2.588 109 G HA2 0.442 4.403 3.960 0.002 0.000 0.281 109 G HA3 0.442 4.403 3.960 0.002 0.000 0.281 109 G C 0.638 175.378 174.900 -0.267 0.000 1.236 109 G CA 0.919 45.892 45.100 -0.212 0.000 0.969 109 G HN 0.944 nan 8.290 nan 0.000 0.504 110 T N -2.524 111.821 114.554 -0.348 0.000 3.212 110 T HA 0.310 4.661 4.350 0.002 0.000 0.157 110 T C 0.352 174.940 174.700 -0.187 0.000 0.908 110 T CA -0.336 61.558 62.100 -0.344 0.000 0.954 110 T CB -0.202 68.321 68.868 -0.576 0.000 1.709 110 T HN 0.256 nan 8.240 nan 0.000 0.335 111 F N 3.610 123.596 119.950 0.059 0.000 2.538 111 F HA 0.505 5.033 4.527 0.001 0.000 0.371 111 F C -2.535 173.241 175.800 -0.041 0.000 1.087 111 F CA -3.163 54.849 58.000 0.021 0.000 1.250 111 F CB -0.988 38.035 39.000 0.037 0.000 1.110 111 F HN 0.087 nan 8.300 nan 0.000 0.570 112 P HA 0.203 nan 4.420 nan 0.000 0.258 112 P C 0.349 177.624 177.300 -0.041 0.000 1.563 112 P CA 0.427 63.450 63.100 -0.128 0.000 1.241 112 P CB 0.098 31.573 31.700 -0.375 0.000 1.811 113 G N 0.818 109.626 108.800 0.014 0.000 2.894 113 G HA2 0.149 4.110 3.960 0.002 0.000 0.164 113 G HA3 0.149 4.110 3.960 0.002 0.000 0.164 113 G C -1.060 173.829 174.900 -0.020 0.000 1.180 113 G CA -0.430 44.684 45.100 0.023 0.000 0.997 113 G HN 0.258 nan 8.290 nan 0.000 0.572 114 H N 0.420 119.529 119.070 0.064 0.000 2.852 114 H HA 0.475 5.032 4.556 0.001 0.000 0.362 114 H C 0.468 175.826 175.328 0.050 0.000 1.122 114 H CA 1.359 57.439 56.048 0.054 0.000 1.419 114 H CB 0.844 30.643 29.762 0.061 0.000 1.401 114 H HN 0.581 nan 8.280 nan 0.000 0.609 115 T N -1.211 113.428 114.554 0.142 0.000 2.906 115 T HA 0.384 4.735 4.350 0.002 0.000 0.295 115 T C 0.663 175.398 174.700 0.059 0.000 1.061 115 T CA -0.310 61.824 62.100 0.057 0.000 1.000 115 T CB 1.914 70.785 68.868 0.006 0.000 1.103 115 T HN 0.767 nan 8.240 nan 0.000 0.486 116 T N 1.088 115.653 114.554 0.018 0.000 12.792 116 T HA -0.327 4.024 4.350 0.002 0.000 0.419 116 T C 1.107 175.857 174.700 0.083 0.000 1.441 116 T CA 1.928 64.043 62.100 0.025 0.000 2.374 116 T CB -2.133 66.749 68.868 0.024 0.000 2.832 116 T HN 0.792 nan 8.240 nan 0.000 0.733 117 D N 1.933 122.412 120.400 0.132 0.000 2.092 117 D HA 0.092 4.733 4.640 0.002 0.000 0.193 117 D C 2.380 178.784 176.300 0.172 0.000 0.994 117 D CA 1.851 55.989 54.000 0.228 0.000 0.828 117 D CB -0.777 40.139 40.800 0.194 0.000 0.963 117 D HN 0.724 nan 8.370 nan 0.000 0.450 118 A N 0.321 123.215 122.820 0.122 0.000 1.873 118 A HA -0.152 4.169 4.320 0.002 0.000 0.215 118 A C 2.381 180.009 177.584 0.073 0.000 1.186 118 A CA 2.215 54.312 52.037 0.101 0.000 0.616 118 A CB -1.050 18.026 19.000 0.127 0.000 0.823 118 A HN 0.213 nan 8.150 nan 0.000 0.442 119 T N 0.501 115.089 114.554 0.057 0.000 2.624 119 T HA -0.176 4.175 4.350 0.002 0.000 0.268 119 T C 2.153 176.832 174.700 -0.036 0.000 1.041 119 T CA 2.111 64.215 62.100 0.006 0.000 1.159 119 T CB -0.507 68.299 68.868 -0.104 0.000 0.863 119 T HN 0.618 nan 8.240 nan 0.000 0.434 120 A N 0.946 123.698 122.820 -0.114 0.000 1.969 120 A HA 0.289 4.610 4.320 0.002 0.000 0.218 120 A C 2.591 179.808 177.584 -0.612 0.000 1.169 120 A CA 1.649 53.513 52.037 -0.288 0.000 0.635 120 A CB -0.906 17.984 19.000 -0.184 0.000 0.810 120 A HN 0.514 nan 8.150 nan 0.000 0.445 121 A N 0.091 122.579 122.820 -0.552 0.000 1.858 121 A HA -0.037 4.284 4.320 0.002 0.000 0.216 121 A C 2.121 179.593 177.584 -0.187 0.000 1.190 121 A CA 1.470 53.219 52.037 -0.480 0.000 0.617 121 A CB -0.692 18.237 19.000 -0.118 0.000 0.827 121 A HN 0.449 nan 8.150 nan 0.000 0.443 122 L N -1.030 120.176 121.223 -0.028 0.000 2.013 122 L HA -0.238 4.103 4.340 0.002 0.000 0.212 122 L C 2.563 179.520 176.870 0.145 0.000 1.073 122 L CA 1.533 56.416 54.840 0.072 0.000 0.753 122 L CB -0.656 41.506 42.059 0.171 0.000 0.890 122 L HN 0.468 nan 8.230 nan 0.000 0.432 123 L N -0.093 121.291 121.223 0.269 0.000 2.012 123 L HA -0.185 4.156 4.340 0.002 0.000 0.210 123 L C 2.643 179.529 176.870 0.027 0.000 1.073 123 L CA 2.044 57.039 54.840 0.259 0.000 0.748 123 L CB -0.817 41.233 42.059 -0.015 0.000 0.891 123 L HN 0.188 nan 8.230 nan 0.000 0.431 124 A N -0.794 121.942 122.820 -0.140 0.000 1.873 124 A HA -0.315 4.005 4.320 0.002 0.000 0.218 124 A C 2.313 179.864 177.584 -0.056 0.000 1.193 124 A CA 2.064 54.008 52.037 -0.155 0.000 0.629 124 A CB -0.891 17.971 19.000 -0.231 0.000 0.826 124 A HN 0.629 nan 8.150 nan 0.000 0.447 125 E N -1.282 118.905 120.200 -0.021 0.000 2.012 125 E HA -0.249 4.102 4.350 0.002 0.000 0.197 125 E C 1.831 178.454 176.600 0.038 0.000 1.007 125 E CA 1.556 57.961 56.400 0.008 0.000 0.816 125 E CB -0.365 29.341 29.700 0.011 0.000 0.762 125 E HN 0.520 nan 8.360 nan 0.000 0.451 126 F N 1.647 121.553 119.950 -0.073 0.000 2.082 126 F HA -0.260 4.268 4.527 0.002 0.000 0.298 126 F C 2.090 177.861 175.800 -0.048 0.000 1.091 126 F CA 2.388 60.352 58.000 -0.060 0.000 1.230 126 F CB -0.196 38.793 39.000 -0.017 0.000 0.983 126 F HN 0.235 nan 8.300 nan 0.000 0.485 127 I N -2.800 117.828 120.570 0.096 0.000 3.928 127 I HA 0.276 4.447 4.170 0.002 0.000 0.335 127 I C 0.037 176.110 176.117 -0.074 0.000 1.325 127 I CA -0.313 60.969 61.300 -0.029 0.000 1.107 127 I CB -0.373 37.553 38.000 -0.123 0.000 1.014 127 I HN -0.086 nan 8.210 nan 0.000 0.400 128 K N 1.833 122.196 120.400 -0.062 0.000 4.387 128 K HA -0.123 4.198 4.320 0.002 0.000 0.290 128 K C 0.057 176.639 176.600 -0.030 0.000 0.936 128 K CA 0.876 57.138 56.287 -0.042 0.000 0.890 128 K CB -1.526 30.950 32.500 -0.041 0.000 1.617 128 K HN 0.652 nan 8.250 nan 0.000 0.437 129 A N 1.028 123.827 122.820 -0.034 0.000 2.322 129 A HA 0.272 4.592 4.320 0.002 0.000 0.269 129 A C 1.008 178.616 177.584 0.039 0.000 1.094 129 A CA -0.325 51.703 52.037 -0.015 0.000 0.807 129 A CB 0.423 19.404 19.000 -0.032 0.000 1.047 129 A HN 0.413 nan 8.150 nan 0.000 0.487 130 D N -0.403 120.034 120.400 0.062 0.000 2.194 130 D HA 0.058 4.699 4.640 0.002 0.000 0.204 130 D C 0.163 176.530 176.300 0.112 0.000 0.964 130 D CA 1.655 55.702 54.000 0.078 0.000 0.846 130 D CB 0.388 41.234 40.800 0.076 0.000 0.962 130 D HN 0.290 nan 8.370 nan 0.000 0.490 131 V N 0.587 120.586 119.914 0.142 0.000 2.789 131 V HA 0.280 4.401 4.120 0.002 0.000 0.300 131 V C -2.026 174.234 176.094 0.276 0.000 1.184 131 V CA -0.973 61.448 62.300 0.202 0.000 0.930 131 V CB 1.986 33.917 31.823 0.182 0.000 1.041 131 V HN -0.094 nan 8.190 nan 0.000 0.430 132 F N 8.316 128.338 119.950 0.120 0.000 2.334 132 F HA 0.658 5.186 4.527 0.001 0.000 0.367 132 F C -0.350 175.541 175.800 0.152 0.000 1.115 132 F CA -1.620 56.444 58.000 0.106 0.000 1.116 132 F CB 0.786 39.833 39.000 0.079 0.000 1.230 132 F HN 0.422 nan 8.300 nan 0.000 0.484 133 I N 5.844 126.485 120.570 0.117 0.000 2.306 133 I HA 0.163 4.334 4.170 0.002 0.000 0.288 133 I C -0.267 175.729 176.117 -0.201 0.000 1.036 133 I CA -0.587 60.672 61.300 -0.069 0.000 1.221 133 I CB 0.823 38.818 38.000 -0.008 0.000 1.385 133 I HN 0.477 nan 8.210 nan 0.000 0.472 134 N N 6.078 124.540 118.700 -0.397 0.000 2.678 134 N HA 0.355 5.096 4.740 0.002 0.000 0.231 134 N C -0.348 175.119 175.510 -0.073 0.000 1.038 134 N CA -0.333 52.539 53.050 -0.296 0.000 0.932 134 N CB 0.997 39.179 38.487 -0.508 0.000 1.176 134 N HN 0.665 nan 8.380 nan 0.000 0.511 135 A N 2.716 125.537 122.820 0.001 0.000 2.437 135 A HA 0.374 4.695 4.320 0.002 0.000 0.303 135 A C 0.711 178.319 177.584 0.041 0.000 1.324 135 A CA -0.294 51.769 52.037 0.042 0.000 0.983 135 A CB -0.230 18.817 19.000 0.080 0.000 1.142 135 A HN 0.581 nan 8.150 nan 0.000 0.541 136 T N 0.804 115.387 114.554 0.048 0.000 2.844 136 T HA 0.360 4.711 4.350 0.002 0.000 0.274 136 T C 1.156 175.892 174.700 0.060 0.000 0.991 136 T CA -0.002 62.127 62.100 0.048 0.000 0.983 136 T CB 0.600 69.497 68.868 0.049 0.000 1.310 136 T HN 0.635 nan 8.240 nan 0.000 0.596 137 N N 0.066 118.797 118.700 0.052 0.000 2.280 137 N HA 0.141 4.882 4.740 0.002 0.000 0.192 137 N C 0.394 175.935 175.510 0.051 0.000 1.109 137 N CA -0.013 53.068 53.050 0.051 0.000 0.855 137 N CB -0.305 38.203 38.487 0.035 0.000 0.974 137 N HN 0.425 nan 8.380 nan 0.000 0.482 138 V N -3.394 116.559 119.914 0.066 0.000 3.093 138 V HA 0.450 4.571 4.120 0.002 0.000 0.320 138 V C 0.542 176.728 176.094 0.153 0.000 1.093 138 V CA -0.702 61.651 62.300 0.089 0.000 1.016 138 V CB 1.786 33.658 31.823 0.081 0.000 1.096 138 V HN -0.193 nan 8.190 nan 0.000 0.452 139 D N 0.524 121.072 120.400 0.247 0.000 2.289 139 D HA 0.309 4.950 4.640 0.002 0.000 0.207 139 D C 0.620 177.026 176.300 0.177 0.000 0.966 139 D CA 1.694 55.826 54.000 0.221 0.000 0.868 139 D CB 0.754 41.709 40.800 0.259 0.000 0.943 139 D HN 1.072 nan 8.370 nan 0.000 0.514 140 G N -1.128 107.814 108.800 0.237 0.000 2.435 140 G HA2 0.314 4.275 3.960 0.002 0.000 0.296 140 G HA3 0.314 4.275 3.960 0.002 0.000 0.296 140 G C -1.506 173.450 174.900 0.093 0.000 1.240 140 G CA -0.302 44.831 45.100 0.055 0.000 0.872 140 G HN -0.056 nan 8.290 nan 0.000 0.480 141 V N 0.611 120.523 119.914 -0.003 0.000 2.546 141 V HA 0.595 4.716 4.120 0.002 0.000 0.284 141 V C -0.686 175.440 176.094 0.054 0.000 1.050 141 V CA -0.185 62.176 62.300 0.103 0.000 0.981 141 V CB 0.797 32.661 31.823 0.069 0.000 0.990 141 V HN 0.541 nan 8.190 nan 0.000 0.474 142 Y N 1.241 121.664 120.300 0.205 0.000 2.587 142 Y HA 0.493 5.044 4.550 0.002 0.000 0.337 142 Y C 0.866 176.930 175.900 0.273 0.000 1.065 142 Y CA -0.474 57.725 58.100 0.165 0.000 1.126 142 Y CB 1.835 40.334 38.460 0.065 0.000 1.279 142 Y HN 0.736 nan 8.280 nan 0.000 0.489 143 S N 1.260 117.133 115.700 0.289 0.000 2.580 143 S HA 0.411 4.882 4.470 0.002 0.000 0.266 143 S C 0.141 174.877 174.600 0.227 0.000 1.354 143 S CA -0.544 57.808 58.200 0.253 0.000 1.008 143 S CB 0.328 63.560 63.200 0.054 0.000 0.898 143 S HN 0.899 nan 8.310 nan 0.000 0.555 144 A N 1.831 124.766 122.820 0.193 0.000 2.546 144 A HA 0.341 4.662 4.320 0.002 0.000 0.243 144 A C 0.254 177.892 177.584 0.089 0.000 1.063 144 A CA 0.251 52.358 52.037 0.117 0.000 0.757 144 A CB -0.880 18.175 19.000 0.092 0.000 0.991 144 A HN 1.045 nan 8.150 nan 0.000 0.503 145 D N 1.196 121.638 120.400 0.071 0.000 3.515 145 D HA -0.111 4.530 4.640 0.002 0.000 0.247 145 D C -2.533 173.807 176.300 0.068 0.000 1.084 145 D CA 0.955 54.988 54.000 0.054 0.000 1.030 145 D CB -1.184 39.640 40.800 0.040 0.000 0.946 145 D HN 0.459 nan 8.370 nan 0.000 0.420 146 P HA 0.305 nan 4.420 nan 0.000 0.325 146 P C 0.381 177.673 177.300 -0.012 0.000 1.382 146 P CA -0.026 63.121 63.100 0.078 0.000 0.863 146 P CB 0.592 32.357 31.700 0.108 0.000 2.140 147 K N -2.177 118.187 120.400 -0.060 0.000 0.937 147 K HA -0.105 4.216 4.320 0.002 0.000 0.807 147 K C -0.572 175.933 176.600 -0.159 0.000 2.012 147 K CA 0.944 57.176 56.287 -0.092 0.000 1.378 147 K CB -2.338 30.138 32.500 -0.039 0.000 2.580 147 K HN 0.333 nan 8.250 nan 0.000 0.292 148 S N 2.243 117.872 115.700 -0.119 0.000 3.869 148 S HA 0.314 4.785 4.470 0.002 0.000 0.241 148 S C -0.582 173.977 174.600 -0.067 0.000 1.363 148 S CA -0.403 57.732 58.200 -0.108 0.000 0.894 148 S CB -0.196 62.955 63.200 -0.082 0.000 1.519 148 S HN 0.376 nan 8.310 nan 0.000 0.470 149 D N 0.502 120.863 120.400 -0.065 0.000 2.744 149 D HA 0.317 4.958 4.640 0.002 0.000 0.304 149 D C 1.009 177.291 176.300 -0.030 0.000 1.179 149 D CA -0.487 53.492 54.000 -0.036 0.000 1.024 149 D CB 0.835 41.622 40.800 -0.022 0.000 1.453 149 D HN 0.290 nan 8.370 nan 0.000 0.529 150 T N -2.384 112.162 114.554 -0.014 0.000 3.035 150 T HA 0.025 4.376 4.350 0.002 0.000 0.259 150 T C 0.964 175.665 174.700 0.001 0.000 1.078 150 T CA 0.162 62.258 62.100 -0.008 0.000 1.132 150 T CB -0.050 68.816 68.868 -0.005 0.000 0.900 150 T HN 0.134 nan 8.240 nan 0.000 0.480 151 S N 2.165 117.868 115.700 0.006 0.000 3.983 151 S HA 0.675 5.146 4.470 0.002 0.000 0.194 151 S C 0.050 174.667 174.600 0.028 0.000 1.464 151 S CA -0.694 57.515 58.200 0.014 0.000 1.021 151 S CB -0.426 62.783 63.200 0.015 0.000 1.424 151 S HN 0.719 nan 8.310 nan 0.000 0.473 152 A N 1.619 124.462 122.820 0.038 0.000 2.442 152 A HA 0.681 5.002 4.320 0.002 0.000 0.284 152 A C -0.444 177.223 177.584 0.138 0.000 1.058 152 A CA -0.693 51.403 52.037 0.098 0.000 0.738 152 A CB 0.888 19.932 19.000 0.075 0.000 1.242 152 A HN 0.362 nan 8.150 nan 0.000 0.421 153 V N 0.872 120.821 119.914 0.058 0.000 3.046 153 V HA 0.654 4.775 4.120 0.002 0.000 0.316 153 V C 0.184 176.079 176.094 -0.332 0.000 1.104 153 V CA -1.120 61.164 62.300 -0.027 0.000 1.006 153 V CB 1.729 33.469 31.823 -0.139 0.000 1.058 153 V HN 1.068 nan 8.190 nan 0.000 0.440 154 K N 0.388 120.402 120.400 -0.644 0.000 2.102 154 K HA 0.418 4.739 4.320 0.002 0.000 0.244 154 K C -1.496 174.761 176.600 -0.573 0.000 1.021 154 K CA -0.429 55.297 56.287 -0.935 0.000 0.913 154 K CB 0.600 32.519 32.500 -0.968 0.000 1.062 154 K HN 0.612 nan 8.250 nan 0.000 0.485 155 Y N 1.234 121.364 120.300 -0.282 0.000 2.385 155 Y HA 0.098 4.649 4.550 0.001 0.000 0.341 155 Y C 0.693 176.506 175.900 -0.146 0.000 0.965 155 Y CA -0.436 57.567 58.100 -0.162 0.000 1.180 155 Y CB 1.399 39.785 38.460 -0.122 0.000 1.139 155 Y HN 0.737 nan 8.280 nan 0.000 0.502 156 D N 2.750 123.144 120.400 -0.011 0.000 2.178 156 D HA -0.113 4.528 4.640 0.002 0.000 0.201 156 D C 0.515 176.797 176.300 -0.029 0.000 0.980 156 D CA 1.386 55.369 54.000 -0.029 0.000 0.842 156 D CB 0.413 41.194 40.800 -0.031 0.000 0.948 156 D HN 0.625 nan 8.370 nan 0.000 0.472 157 R N -0.819 119.676 120.500 -0.009 0.000 2.836 157 R HA 0.760 5.101 4.340 0.002 0.000 0.269 157 R C -1.065 175.217 176.300 -0.029 0.000 1.010 157 R CA -0.808 55.266 56.100 -0.043 0.000 0.930 157 R CB 1.838 32.106 30.300 -0.053 0.000 1.218 157 R HN -0.158 nan 8.270 nan 0.000 0.473 158 L N 0.460 121.641 121.223 -0.071 0.000 2.540 158 L HA 0.434 4.775 4.340 0.002 0.000 0.256 158 L C -0.637 176.183 176.870 -0.083 0.000 1.001 158 L CA -1.096 53.690 54.840 -0.090 0.000 0.843 158 L CB 2.871 44.848 42.059 -0.137 0.000 1.436 158 L HN 1.016 nan 8.230 nan 0.000 0.410 159 S N 0.714 116.367 115.700 -0.078 0.000 2.610 159 S HA 0.433 4.904 4.470 0.002 0.000 0.273 159 S C -1.987 172.574 174.600 -0.065 0.000 1.274 159 S CA -1.114 57.049 58.200 -0.061 0.000 1.023 159 S CB 1.542 64.712 63.200 -0.049 0.000 0.962 159 S HN 0.411 nan 8.310 nan 0.000 0.523 160 P HA -0.220 nan 4.420 nan 0.000 0.218 160 P C 1.348 178.623 177.300 -0.042 0.000 1.165 160 P CA 1.666 64.745 63.100 -0.035 0.000 0.922 160 P CB -0.097 31.592 31.700 -0.018 0.000 0.794 161 Q N -0.539 119.237 119.800 -0.040 0.000 2.096 161 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 161 Q C 2.454 178.420 176.000 -0.057 0.000 0.982 161 Q CA 1.731 57.510 55.803 -0.040 0.000 0.850 161 Q CB -0.854 27.864 28.738 -0.034 0.000 0.901 161 Q HN 0.443 nan 8.270 nan 0.000 0.422 162 Q N -0.252 119.502 119.800 -0.076 0.000 2.030 162 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 162 Q C 2.118 178.035 176.000 -0.139 0.000 0.986 162 Q CA 1.447 57.181 55.803 -0.115 0.000 0.843 162 Q CB -0.389 28.264 28.738 -0.143 0.000 0.904 162 Q HN 0.329 nan 8.270 nan 0.000 0.420 163 L N 0.533 121.679 121.223 -0.129 0.000 2.013 163 L HA -0.192 4.149 4.340 0.002 0.000 0.212 163 L C 2.151 178.976 176.870 -0.075 0.000 1.073 163 L CA 1.534 56.305 54.840 -0.116 0.000 0.753 163 L CB -0.563 41.447 42.059 -0.082 0.000 0.890 163 L HN 0.011 nan 8.230 nan 0.000 0.432 164 V N -0.044 119.838 119.914 -0.054 0.000 2.252 164 V HA -0.339 3.782 4.120 0.002 0.000 0.249 164 V C 2.605 178.675 176.094 -0.039 0.000 1.056 164 V CA 2.261 64.539 62.300 -0.036 0.000 1.022 164 V CB -0.809 30.997 31.823 -0.029 0.000 0.641 164 V HN 0.526 nan 8.190 nan 0.000 0.445 165 E N -0.528 119.642 120.200 -0.050 0.000 2.070 165 E HA -0.275 4.076 4.350 0.002 0.000 0.197 165 E C 2.197 178.769 176.600 -0.048 0.000 1.004 165 E CA 1.859 58.232 56.400 -0.046 0.000 0.805 165 E CB -0.264 29.405 29.700 -0.052 0.000 0.744 165 E HN 0.576 nan 8.360 nan 0.000 0.451 166 I N 0.698 121.221 120.570 -0.078 0.000 2.286 166 I HA -0.203 3.968 4.170 0.002 0.000 0.248 166 I C 1.574 177.675 176.117 -0.027 0.000 1.115 166 I CA 0.937 62.190 61.300 -0.078 0.000 1.392 166 I CB 0.311 38.211 38.000 -0.166 0.000 1.065 166 I HN -0.038 nan 8.210 nan 0.000 0.418 167 V N -2.888 117.013 119.914 -0.022 0.000 3.039 167 V HA 0.227 4.348 4.120 0.002 0.000 0.369 167 V C 1.089 177.183 176.094 0.000 0.000 1.344 167 V CA 0.025 62.325 62.300 0.001 0.000 1.270 167 V CB 0.007 31.836 31.823 0.010 0.000 1.284 167 V HN 0.178 nan 8.190 nan 0.000 0.518 168 S N 0.558 116.254 115.700 -0.005 0.000 2.554 168 S HA 0.308 4.779 4.470 0.002 0.000 0.226 168 S C 0.639 175.240 174.600 0.002 0.000 0.980 168 S CA -0.335 57.863 58.200 -0.004 0.000 0.939 168 S CB -0.360 62.833 63.200 -0.012 0.000 0.832 168 S HN 0.697 nan 8.310 nan 0.000 0.486 176 T N -1.242 113.316 114.554 0.008 0.000 2.812 176 T HA 0.296 4.647 4.350 0.002 0.000 0.137 176 T C 0.319 175.027 174.700 0.014 0.000 0.815 176 T CA 0.928 63.033 62.100 0.008 0.000 0.763 176 T CB -0.612 68.258 68.868 0.002 0.000 2.198 176 T HN 1.103 nan 8.240 nan 0.000 0.333 177 N N 1.116 119.824 118.700 0.014 0.000 2.508 177 N HA 0.301 5.042 4.740 0.002 0.000 0.264 177 N C 1.350 176.878 175.510 0.030 0.000 1.216 177 N CA -0.001 53.062 53.050 0.021 0.000 0.943 177 N CB 1.421 39.920 38.487 0.019 0.000 1.113 177 N HN 0.296 nan 8.380 nan 0.000 0.447 178 V N 2.211 122.149 119.914 0.040 0.000 2.214 178 V HA -0.185 3.936 4.120 0.002 0.000 0.247 178 V C 0.966 177.093 176.094 0.055 0.000 1.051 178 V CA 2.148 64.478 62.300 0.049 0.000 1.003 178 V CB -0.367 31.491 31.823 0.058 0.000 0.635 178 V HN 0.624 nan 8.190 nan 0.000 0.447 179 V N -1.711 118.242 119.914 0.064 0.000 3.438 179 V HA 0.423 4.544 4.120 0.002 0.000 0.298 179 V C 0.826 176.960 176.094 0.067 0.000 1.148 179 V CA -0.927 61.412 62.300 0.064 0.000 0.994 179 V CB 0.568 32.428 31.823 0.063 0.000 1.236 179 V HN 0.465 nan 8.190 nan 0.000 0.455 180 I N 1.106 121.714 120.570 0.064 0.000 2.801 180 I HA -0.241 3.930 4.170 0.002 0.000 0.127 180 I C 0.294 176.453 176.117 0.069 0.000 0.889 180 I CA 0.730 62.072 61.300 0.070 0.000 2.783 180 I CB -0.162 37.872 38.000 0.056 0.000 0.617 180 I HN 1.012 nan 8.210 nan 0.000 0.351 181 D N 4.961 125.411 120.400 0.083 0.000 2.357 181 D HA 0.107 4.748 4.640 0.002 0.000 0.242 181 D C 0.700 177.028 176.300 0.045 0.000 1.153 181 D CA -0.298 53.746 54.000 0.074 0.000 0.918 181 D CB 1.109 41.966 40.800 0.096 0.000 1.181 181 D HN 0.403 nan 8.370 nan 0.000 0.435 182 L N 3.127 124.361 121.223 0.019 0.000 2.017 182 L HA -0.072 4.269 4.340 0.002 0.000 0.208 182 L C 1.856 178.713 176.870 -0.022 0.000 1.073 182 L CA 1.625 56.461 54.840 -0.005 0.000 0.745 182 L CB -0.522 41.526 42.059 -0.019 0.000 0.894 182 L HN 0.621 nan 8.230 nan 0.000 0.432 183 L N -0.430 120.758 121.223 -0.059 0.000 2.093 183 L HA -0.135 4.206 4.340 0.002 0.000 0.208 183 L C 2.746 179.615 176.870 -0.002 0.000 1.085 183 L CA 1.000 55.800 54.840 -0.066 0.000 0.755 183 L CB -1.191 40.776 42.059 -0.154 0.000 0.904 183 L HN 0.400 nan 8.230 nan 0.000 0.435 184 A N 0.564 123.406 122.820 0.038 0.000 1.883 184 A HA -0.223 4.098 4.320 0.002 0.000 0.217 184 A C 2.593 180.234 177.584 0.095 0.000 1.186 184 A CA 2.042 54.135 52.037 0.093 0.000 0.624 184 A CB -0.787 18.300 19.000 0.145 0.000 0.822 184 A HN 0.398 nan 8.150 nan 0.000 0.444 185 A N -0.345 122.515 122.820 0.066 0.000 1.877 185 A HA -0.188 4.133 4.320 0.002 0.000 0.216 185 A C 2.107 179.708 177.584 0.028 0.000 1.186 185 A CA 2.021 54.086 52.037 0.046 0.000 0.620 185 A CB -0.512 18.499 19.000 0.019 0.000 0.822 185 A HN 0.546 nan 8.150 nan 0.000 0.443 186 K N -0.426 119.981 120.400 0.011 0.000 2.044 186 K HA -0.120 4.201 4.320 0.002 0.000 0.210 186 K C 1.754 178.359 176.600 0.007 0.000 1.049 186 K CA 1.797 58.083 56.287 -0.001 0.000 0.927 186 K CB -0.431 32.059 32.500 -0.017 0.000 0.713 186 K HN 0.548 nan 8.250 nan 0.000 0.443 187 I N 0.808 121.387 120.570 0.016 0.000 2.226 187 I HA -0.282 3.889 4.170 0.002 0.000 0.245 187 I C 2.077 178.214 176.117 0.034 0.000 1.100 187 I CA 1.255 62.566 61.300 0.019 0.000 1.374 187 I CB -0.258 37.755 38.000 0.021 0.000 1.057 187 I HN 0.130 nan 8.210 nan 0.000 0.413 188 I N 0.313 120.922 120.570 0.065 0.000 2.286 188 I HA -0.278 3.893 4.170 0.002 0.000 0.248 188 I C 2.587 178.733 176.117 0.048 0.000 1.115 188 I CA 1.362 62.716 61.300 0.089 0.000 1.392 188 I CB -0.424 37.655 38.000 0.131 0.000 1.065 188 I HN 0.301 nan 8.210 nan 0.000 0.418 189 E N 1.336 121.552 120.200 0.026 0.000 2.047 189 E HA -0.213 4.138 4.350 0.002 0.000 0.191 189 E C 2.416 179.019 176.600 0.006 0.000 0.987 189 E CA 1.002 57.408 56.400 0.009 0.000 0.799 189 E CB 0.085 29.784 29.700 -0.002 0.000 0.752 189 E HN 0.363 nan 8.360 nan 0.000 0.449 190 R N 0.190 120.693 120.500 0.004 0.000 2.083 190 R HA -0.119 4.222 4.340 0.002 0.000 0.237 190 R C 2.727 179.028 176.300 0.001 0.000 1.137 190 R CA 1.751 57.850 56.100 -0.002 0.000 0.951 190 R CB -0.328 29.968 30.300 -0.006 0.000 0.851 190 R HN 0.231 nan 8.270 nan 0.000 0.434 191 S N 0.446 116.152 115.700 0.010 0.000 2.453 191 S HA -0.050 4.421 4.470 0.002 0.000 0.231 191 S C 0.623 175.233 174.600 0.017 0.000 1.005 191 S CA 0.605 58.812 58.200 0.012 0.000 0.949 191 S CB -0.017 63.194 63.200 0.018 0.000 0.774 191 S HN 0.264 nan 8.310 nan 0.000 0.510 192 K N 0.444 120.856 120.400 0.020 0.000 3.016 192 K HA -0.149 4.172 4.320 0.002 0.000 0.262 192 K C -0.710 175.910 176.600 0.032 0.000 1.043 192 K CA 0.823 57.121 56.287 0.019 0.000 0.761 192 K CB -2.047 30.458 32.500 0.009 0.000 1.230 192 K HN 0.572 nan 8.250 nan 0.000 0.485 193 I N 1.520 122.123 120.570 0.055 0.000 2.342 193 I HA 0.075 4.246 4.170 0.002 0.000 0.291 193 I C 0.907 177.084 176.117 0.100 0.000 1.010 193 I CA -0.673 60.676 61.300 0.081 0.000 1.308 193 I CB 1.106 39.166 38.000 0.101 0.000 1.400 193 I HN 0.037 nan 8.210 nan 0.000 0.488 194 K N 5.510 125.963 120.400 0.088 0.000 2.430 194 K HA 0.071 4.392 4.320 0.002 0.000 0.280 194 K C -0.508 176.159 176.600 0.112 0.000 1.063 194 K CA 0.441 56.768 56.287 0.067 0.000 1.071 194 K CB 0.288 32.836 32.500 0.080 0.000 0.899 194 K HN 0.599 nan 8.250 nan 0.000 0.473 195 T N 3.632 118.196 114.554 0.016 0.000 2.918 195 T HA 0.393 4.744 4.350 0.002 0.000 0.286 195 T C -1.177 173.431 174.700 -0.154 0.000 1.026 195 T CA -0.415 61.685 62.100 -0.000 0.000 1.031 195 T CB 0.580 69.441 68.868 -0.012 0.000 1.046 195 T HN 0.329 nan 8.240 nan 0.000 0.479 196 Y N 0.214 120.405 120.300 -0.182 0.000 2.446 196 Y HA 0.607 5.158 4.550 0.002 0.000 0.345 196 Y C -0.373 175.405 175.900 -0.204 0.000 0.984 196 Y CA -0.977 57.037 58.100 -0.143 0.000 1.058 196 Y CB 1.831 40.234 38.460 -0.096 0.000 1.220 196 Y HN 0.269 nan 8.280 nan 0.000 0.455 197 V N 5.619 125.536 119.914 0.005 0.000 2.409 197 V HA 0.552 4.673 4.120 0.002 0.000 0.290 197 V C -0.492 175.633 176.094 0.051 0.000 1.017 197 V CA -0.581 61.711 62.300 -0.014 0.000 0.841 197 V CB 0.914 32.723 31.823 -0.024 0.000 1.003 197 V HN 0.637 nan 8.190 nan 0.000 0.426 198 I N 2.097 122.702 120.570 0.058 0.000 3.095 198 I HA 0.649 4.820 4.170 0.002 0.000 0.310 198 I C -0.871 175.295 176.117 0.082 0.000 1.196 198 I CA -1.346 60.004 61.300 0.082 0.000 0.985 198 I CB 2.357 40.409 38.000 0.087 0.000 1.250 198 I HN 0.440 nan 8.210 nan 0.000 0.446 199 L N 3.078 124.354 121.223 0.088 0.000 2.433 199 L HA 0.416 4.757 4.340 0.002 0.000 0.275 199 L C 0.857 177.784 176.870 0.096 0.000 1.128 199 L CA 0.334 55.227 54.840 0.088 0.000 0.875 199 L CB 0.570 42.677 42.059 0.081 0.000 1.171 199 L HN 0.877 nan 8.230 nan 0.000 0.463 200 G N 3.566 112.441 108.800 0.125 0.000 2.690 200 G HA2 0.260 4.221 3.960 0.002 0.000 0.294 200 G HA3 0.260 4.221 3.960 0.002 0.000 0.294 200 G C -0.056 175.016 174.900 0.286 0.000 0.793 200 G CA 0.133 45.354 45.100 0.202 0.000 1.818 200 G HN 0.604 nan 8.290 nan 0.000 0.515 201 T N 2.054 116.689 114.554 0.135 0.000 2.912 201 T HA 0.544 4.895 4.350 0.002 0.000 0.299 201 T C -1.532 173.089 174.700 -0.132 0.000 1.052 201 T CA -1.667 60.403 62.100 -0.050 0.000 0.996 201 T CB 2.241 71.078 68.868 -0.052 0.000 1.070 201 T HN 0.015 nan 8.240 nan 0.000 0.465 202 P HA -0.214 nan 4.420 nan 0.000 0.222 202 P C 1.251 178.478 177.300 -0.122 0.000 1.157 202 P CA 1.434 64.378 63.100 -0.259 0.000 0.905 202 P CB 0.200 31.701 31.700 -0.332 0.000 0.792 203 E N -1.065 119.071 120.200 -0.107 0.000 2.031 203 E HA -0.223 4.128 4.350 0.002 0.000 0.193 203 E C 1.745 178.318 176.600 -0.046 0.000 0.994 203 E CA 1.360 57.721 56.400 -0.064 0.000 0.800 203 E CB -0.354 29.314 29.700 -0.052 0.000 0.752 203 E HN 0.139 nan 8.360 nan 0.000 0.447 204 N N 0.776 119.456 118.700 -0.033 0.000 2.120 204 N HA -0.146 4.594 4.740 0.002 0.000 0.188 204 N C 1.976 177.459 175.510 -0.045 0.000 1.024 204 N CA 1.104 54.142 53.050 -0.020 0.000 0.852 204 N CB -0.329 38.165 38.487 0.012 0.000 1.003 204 N HN 0.254 nan 8.380 nan 0.000 0.424 205 I N 0.078 120.632 120.570 -0.027 0.000 2.163 205 I HA -0.306 3.865 4.170 0.002 0.000 0.243 205 I C 2.223 178.298 176.117 -0.070 0.000 1.085 205 I CA 1.043 62.324 61.300 -0.032 0.000 1.347 205 I CB -0.181 37.842 38.000 0.038 0.000 1.044 205 I HN 0.120 nan 8.210 nan 0.000 0.408 206 M N 1.124 120.692 119.600 -0.054 0.000 2.080 206 M HA -0.235 4.246 4.480 0.002 0.000 0.260 206 M C 2.128 178.383 176.300 -0.074 0.000 1.068 206 M CA 1.948 57.216 55.300 -0.054 0.000 1.109 206 M CB -0.430 32.144 32.600 -0.043 0.000 1.342 206 M HN -0.031 nan 8.290 nan 0.000 0.405 207 K N -0.516 119.839 120.400 -0.075 0.000 2.009 207 K HA -0.148 4.173 4.320 0.002 0.000 0.210 207 K C 2.015 178.519 176.600 -0.159 0.000 1.049 207 K CA 1.670 57.911 56.287 -0.076 0.000 0.929 207 K CB -0.624 31.851 32.500 -0.042 0.000 0.714 207 K HN 0.471 nan 8.250 nan 0.000 0.440 208 A N 1.140 123.787 122.820 -0.289 0.000 1.908 208 A HA -0.159 4.162 4.320 0.002 0.000 0.218 208 A C 2.422 179.660 177.584 -0.577 0.000 1.181 208 A CA 1.681 53.270 52.037 -0.748 0.000 0.627 208 A CB -0.823 17.667 19.000 -0.850 0.000 0.818 208 A HN 0.097 nan 8.150 nan 0.000 0.445 209 V N -0.083 119.661 119.914 -0.283 0.000 2.287 209 V HA -0.259 3.862 4.120 0.002 0.000 0.248 209 V C 2.121 178.162 176.094 -0.088 0.000 1.053 209 V CA 2.407 64.623 62.300 -0.140 0.000 1.027 209 V CB -0.612 31.171 31.823 -0.067 0.000 0.646 209 V HN 0.552 nan 8.190 nan 0.000 0.447 210 K N 0.271 120.624 120.400 -0.078 0.000 2.569 210 K HA 0.225 4.546 4.320 0.002 0.000 0.193 210 K C 1.090 177.687 176.600 -0.006 0.000 1.026 210 K CA 0.601 56.869 56.287 -0.030 0.000 1.093 210 K CB -0.402 32.084 32.500 -0.023 0.000 0.849 210 K HN 0.578 nan 8.250 nan 0.000 0.509 211 G N 1.765 110.559 108.800 -0.009 0.000 2.314 211 G HA2 -0.293 3.668 3.960 0.002 0.000 0.292 211 G HA3 -0.293 3.668 3.960 0.002 0.000 0.292 211 G C -0.513 174.471 174.900 0.139 0.000 1.059 211 G CA 0.321 45.483 45.100 0.104 0.000 0.982 211 G HN 0.440 nan 8.290 nan 0.000 0.505 212 E N -0.706 119.568 120.200 0.124 0.000 2.390 212 E HA 0.725 5.076 4.350 0.002 0.000 0.249 212 E C 0.483 177.192 176.600 0.182 0.000 0.981 212 E CA -0.684 55.784 56.400 0.113 0.000 0.860 212 E CB 1.005 30.736 29.700 0.052 0.000 1.278 212 E HN 0.646 nan 8.360 nan 0.000 0.416 213 A N 1.196 124.083 122.820 0.112 0.000 2.544 213 A HA 0.399 4.720 4.320 0.002 0.000 0.301 213 A C -0.246 177.403 177.584 0.108 0.000 1.368 213 A CA -0.306 51.792 52.037 0.101 0.000 1.045 213 A CB -1.021 18.009 19.000 0.050 0.000 1.129 213 A HN 0.296 nan 8.150 nan 0.000 0.540 214 V N 0.789 120.809 119.914 0.178 0.000 2.876 214 V HA 0.897 5.018 4.120 0.002 0.000 0.312 214 V C 1.056 177.238 176.094 0.147 0.000 1.085 214 V CA -0.299 62.087 62.300 0.142 0.000 0.945 214 V CB 0.563 32.463 31.823 0.127 0.000 1.017 214 V HN 1.916 nan 8.190 nan 0.000 0.428 215 G N 3.308 112.158 108.800 0.085 0.000 2.702 215 G HA2 -0.260 3.701 3.960 0.002 0.000 0.342 215 G HA3 -0.260 3.701 3.960 0.002 0.000 0.342 215 G C 0.309 175.207 174.900 -0.002 0.000 1.258 215 G CA 0.874 46.003 45.100 0.049 0.000 0.990 215 G HN 1.402 nan 8.290 nan 0.000 0.548 216 T N 0.893 115.436 114.554 -0.017 0.000 2.833 216 T HA 0.549 4.900 4.350 0.002 0.000 0.297 216 T C 0.042 174.639 174.700 -0.171 0.000 1.015 216 T CA -0.266 61.792 62.100 -0.070 0.000 0.963 216 T CB 1.787 70.625 68.868 -0.050 0.000 0.955 216 T HN 0.680 nan 8.240 nan 0.000 0.449 217 V N 5.251 125.014 119.914 -0.251 0.000 2.607 217 V HA 0.508 4.629 4.120 0.002 0.000 0.289 217 V C 0.110 176.031 176.094 -0.288 0.000 1.053 217 V CA -0.658 61.355 62.300 -0.477 0.000 0.996 217 V CB 0.990 32.523 31.823 -0.484 0.000 0.995 217 V HN 0.759 nan 8.190 nan 0.000 0.476 218 I N 3.647 124.045 120.570 -0.287 0.000 2.478 218 I HA 0.809 4.980 4.170 0.002 0.000 0.287 218 I C 0.008 176.053 176.117 -0.119 0.000 1.042 218 I CA -0.328 60.877 61.300 -0.158 0.000 1.067 218 I CB 1.649 39.581 38.000 -0.114 0.000 1.233 218 I HN 0.778 nan 8.210 nan 0.000 0.431 219 A N 0.000 122.769 122.820 -0.085 0.000 2.254 219 A HA 0.000 4.321 4.320 0.002 0.000 0.244 219 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 219 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486