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 1vbd_1_1 DATA FIRST_RESID 20 DATA SEQUENCE AATSRDALPN TEASGPTHSK EIPALTAVET GATNPLVPSD TVQTRHVVQH DATA SEQUENCE RSRSESSIES FFARGACVTI MTVDNPASTT NKDKLFAVWK ITYKDTVQLR DATA SEQUENCE RKLEFFTYSR FDMELTFVVT ANFTETNNGH ALNQVYQIMY VPPGAPVPEK DATA SEQUENCE WDDYTWQTSS NPSIFYTYGT APARISVPYV GISNAYSHFY DGFSKVPLKD DATA SEQUENCE QSAALGDSLY GAASLNDFGI LAVRVVNDHN PTKVTSKIRV YLKPKHIRVW DATA SEQUENCE CPRPPRAVAY YGPGVDYKDG TLTPLSTKDL TTY 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.584 177.584 0.000 0.000 1.274 20 A CA 0.000 52.037 52.037 0.001 0.000 0.836 20 A CB 0.000 19.001 19.000 0.002 0.000 0.831 21 A N 1.786 124.605 122.820 -0.001 0.000 2.541 21 A HA 0.505 4.825 4.320 0.000 0.000 0.293 21 A C 0.604 178.186 177.584 -0.003 0.000 1.307 21 A CA 0.751 52.787 52.037 -0.001 0.000 0.978 21 A CB -0.964 18.034 19.000 -0.002 0.000 1.111 21 A HN 0.467 nan 8.150 nan 0.000 0.535 22 T N 2.536 117.089 114.554 -0.001 0.000 2.940 22 T HA 0.126 4.476 4.350 0.000 0.000 0.309 22 T C 1.907 176.605 174.700 -0.003 0.000 1.056 22 T CA 0.621 62.719 62.100 -0.002 0.000 1.137 22 T CB 0.831 69.699 68.868 0.001 0.000 0.976 22 T HN 1.050 nan 8.240 nan 0.000 0.547 23 S N 3.388 119.085 115.700 -0.006 0.000 2.392 23 S HA -0.261 4.209 4.470 0.000 0.000 0.232 23 S C 1.674 176.272 174.600 -0.003 0.000 1.041 23 S CA 1.254 59.450 58.200 -0.007 0.000 1.026 23 S CB -0.433 62.763 63.200 -0.007 0.000 0.845 23 S HN 0.859 nan 8.310 nan 0.000 0.465 24 R N 1.122 121.622 120.500 0.000 0.000 2.356 24 R HA 0.262 4.602 4.340 0.000 0.000 0.234 24 R C -0.918 175.385 176.300 0.006 0.000 0.929 24 R CA -0.157 55.945 56.100 0.003 0.000 1.084 24 R CB -0.345 29.957 30.300 0.003 0.000 1.105 24 R HN 0.213 nan 8.270 nan 0.000 0.515 25 D N 2.231 122.635 120.400 0.006 0.000 2.399 25 D HA 0.140 4.780 4.640 0.000 0.000 0.241 25 D C 0.070 176.378 176.300 0.012 0.000 1.133 25 D CA 0.242 54.248 54.000 0.010 0.000 0.890 25 D CB 1.186 41.991 40.800 0.007 0.000 1.201 25 D HN 0.350 nan 8.370 nan 0.000 0.432 26 A N 2.188 125.021 122.820 0.021 0.000 2.445 26 A HA 0.235 4.555 4.320 0.000 0.000 0.242 26 A C 0.566 178.154 177.584 0.006 0.000 1.075 26 A CA -0.311 51.739 52.037 0.022 0.000 0.777 26 A CB 0.066 19.091 19.000 0.043 0.000 1.013 26 A HN 0.561 nan 8.150 nan 0.000 0.493 27 L N 2.180 123.400 121.223 -0.004 0.000 2.472 27 L HA 0.241 4.581 4.340 0.000 0.000 0.260 27 L C -1.697 175.161 176.870 -0.020 0.000 1.209 27 L CA -1.585 53.247 54.840 -0.012 0.000 0.817 27 L CB -0.083 41.966 42.059 -0.016 0.000 1.106 27 L HN 0.488 nan 8.230 nan 0.000 0.479 28 P HA 0.030 nan 4.420 nan 0.000 0.265 28 P C -1.071 176.213 177.300 -0.028 0.000 1.193 28 P CA -0.183 62.909 63.100 -0.014 0.000 0.765 28 P CB 0.165 31.862 31.700 -0.006 0.000 0.823 29 N N 1.048 119.734 118.700 -0.024 0.000 2.441 29 N HA 0.064 4.804 4.740 0.000 0.000 0.251 29 N C 0.039 175.541 175.510 -0.012 0.000 1.242 29 N CA 0.450 53.474 53.050 -0.043 0.000 0.898 29 N CB -0.190 38.294 38.487 -0.006 0.000 1.100 29 N HN 0.295 nan 8.380 nan 0.000 0.443 30 T N 2.528 117.057 114.554 -0.041 0.000 2.794 30 T HA 0.135 4.485 4.350 0.000 0.000 0.296 30 T C 0.254 175.013 174.700 0.098 0.000 0.949 30 T CA -0.390 61.712 62.100 0.003 0.000 1.101 30 T CB 0.576 69.428 68.868 -0.027 0.000 0.905 30 T HN 0.203 nan 8.240 nan 0.000 0.516 31 E N 1.738 122.000 120.200 0.103 0.000 2.266 31 E HA 0.491 4.841 4.350 0.000 0.000 0.277 31 E C -0.068 176.583 176.600 0.086 0.000 1.018 31 E CA -0.683 55.797 56.400 0.132 0.000 0.840 31 E CB 1.332 31.067 29.700 0.059 0.000 1.082 31 E HN 0.721 nan 8.360 nan 0.000 0.395 32 A N 2.187 125.053 122.820 0.077 0.000 2.520 32 A HA 0.276 4.596 4.320 0.000 0.000 0.245 32 A C 0.333 177.929 177.584 0.021 0.000 1.072 32 A CA 0.120 52.185 52.037 0.046 0.000 0.761 32 A CB 0.014 19.032 19.000 0.031 0.000 1.004 32 A HN 0.458 nan 8.150 nan 0.000 0.499 33 S N 2.282 117.993 115.700 0.019 0.000 2.538 33 S HA 0.750 5.220 4.470 0.000 0.000 0.288 33 S C 0.158 174.765 174.600 0.011 0.000 1.108 33 S CA 0.033 58.240 58.200 0.012 0.000 0.971 33 S CB 1.402 64.610 63.200 0.012 0.000 1.041 33 S HN 1.471 nan 8.310 nan 0.000 0.483 34 G N 2.330 111.136 108.800 0.010 0.000 2.568 34 G HA2 0.718 4.678 3.960 0.000 0.000 0.293 34 G HA3 0.718 4.678 3.960 0.000 0.000 0.293 34 G C -2.780 172.129 174.900 0.014 0.000 1.347 34 G CA -1.798 43.308 45.100 0.011 0.000 1.039 34 G HN 0.644 nan 8.290 nan 0.000 0.523 35 P HA 0.303 nan 4.420 nan 0.000 0.270 35 P C -0.482 176.837 177.300 0.031 0.000 1.227 35 P CA 0.135 63.249 63.100 0.024 0.000 0.788 35 P CB 0.808 32.524 31.700 0.027 0.000 0.926 36 T N 0.296 114.874 114.554 0.040 0.000 2.933 36 T HA 0.331 4.681 4.350 0.000 0.000 0.305 36 T C -1.357 173.397 174.700 0.090 0.000 1.092 36 T CA -0.328 61.803 62.100 0.052 0.000 1.008 36 T CB 0.722 69.606 68.868 0.027 0.000 1.102 36 T HN 0.536 nan 8.240 nan 0.000 0.469 37 H N 1.589 120.660 119.070 0.000 0.000 2.538 37 H HA 0.561 5.117 4.556 0.000 0.000 0.239 37 H C -0.425 174.903 175.328 0.001 0.000 1.401 37 H CA -0.248 55.800 56.048 0.001 0.000 1.499 37 H CB 0.121 29.883 29.762 0.000 0.000 1.624 37 H HN 0.632 nan 8.280 nan 0.000 0.524 38 S N 1.652 117.405 115.700 0.088 0.000 2.720 38 S HA 0.318 4.788 4.470 0.000 0.000 0.287 38 S C 0.340 174.961 174.600 0.034 0.000 1.168 38 S CA -1.083 57.165 58.200 0.080 0.000 0.832 38 S CB 1.955 65.187 63.200 0.053 0.000 1.166 38 S HN 0.477 nan 8.310 nan 0.000 0.493 39 K N 0.349 120.769 120.400 0.034 0.000 2.525 39 K HA 0.128 4.448 4.320 0.000 0.000 0.192 39 K C -0.185 176.420 176.600 0.009 0.000 1.029 39 K CA 0.458 56.755 56.287 0.017 0.000 1.029 39 K CB -0.076 32.437 32.500 0.020 0.000 0.814 39 K HN 0.569 nan 8.250 nan 0.000 0.503 40 E N 1.605 121.811 120.200 0.009 0.000 2.290 40 E HA 0.071 4.421 4.350 0.000 0.000 0.277 40 E C -0.007 176.593 176.600 -0.001 0.000 1.035 40 E CA -0.098 56.305 56.400 0.005 0.000 0.873 40 E CB 0.646 30.350 29.700 0.008 0.000 1.029 40 E HN 0.245 nan 8.360 nan 0.000 0.419 41 I N 0.766 121.334 120.570 -0.002 0.000 2.886 41 I HA 0.269 4.439 4.170 0.000 0.000 0.311 41 I C -2.049 174.066 176.117 -0.004 0.000 1.287 41 I CA -2.089 59.208 61.300 -0.005 0.000 0.995 41 I CB 0.288 38.284 38.000 -0.007 0.000 1.962 41 I HN 0.239 nan 8.210 nan 0.000 0.586 42 P HA -0.200 nan 4.420 nan 0.000 0.216 42 P C 1.779 179.078 177.300 -0.002 0.000 1.150 42 P CA 1.880 64.979 63.100 -0.001 0.000 0.843 42 P CB 0.305 32.005 31.700 0.000 0.000 0.787 43 A N -0.506 122.311 122.820 -0.004 0.000 1.972 43 A HA -0.063 4.257 4.320 0.000 0.000 0.219 43 A C 1.411 178.993 177.584 -0.004 0.000 1.169 43 A CA 0.780 52.814 52.037 -0.004 0.000 0.635 43 A CB -1.141 17.855 19.000 -0.007 0.000 0.810 43 A HN 0.156 nan 8.150 nan 0.000 0.446 44 L N -0.028 121.192 121.223 -0.005 0.000 2.305 44 L HA 0.454 4.794 4.340 0.000 0.000 0.281 44 L C 0.444 177.313 176.870 -0.002 0.000 1.085 44 L CA -0.174 54.663 54.840 -0.004 0.000 0.813 44 L CB 1.370 43.426 42.059 -0.006 0.000 1.157 44 L HN 0.310 nan 8.230 nan 0.000 0.436 45 T N 1.750 116.303 114.554 -0.001 0.000 2.648 45 T HA 0.745 5.095 4.350 0.000 0.000 0.304 45 T C -1.918 172.782 174.700 0.000 0.000 1.312 45 T CA -0.170 61.930 62.100 0.000 0.000 1.023 45 T CB 1.775 70.644 68.868 0.001 0.000 1.612 45 T HN 0.599 nan 8.240 nan 0.000 0.487 46 A N 1.671 124.492 122.820 0.001 0.000 2.651 46 A HA 0.556 4.876 4.320 0.000 0.000 0.290 46 A C 1.039 178.625 177.584 0.002 0.000 1.185 46 A CA -0.016 52.022 52.037 0.001 0.000 0.746 46 A CB 0.328 19.329 19.000 0.002 0.000 1.213 46 A HN 1.418 nan 8.150 nan 0.000 0.429 47 V N 0.392 120.307 119.914 0.002 0.000 2.867 47 V HA -0.157 3.963 4.120 0.000 0.000 0.260 47 V C 1.579 177.675 176.094 0.003 0.000 1.099 47 V CA 2.323 64.625 62.300 0.003 0.000 1.122 47 V CB -0.949 30.875 31.823 0.002 0.000 0.708 47 V HN 0.738 nan 8.190 nan 0.000 0.490 48 E N 2.105 122.307 120.200 0.003 0.000 2.130 48 E HA -0.202 4.148 4.350 0.000 0.000 0.196 48 E C 2.410 179.013 176.600 0.005 0.000 0.998 48 E CA 2.290 58.692 56.400 0.003 0.000 0.806 48 E CB -0.851 28.851 29.700 0.003 0.000 0.738 48 E HN 0.945 nan 8.360 nan 0.000 0.459 49 T N -3.298 111.259 114.554 0.005 0.000 2.897 49 T HA -0.099 4.251 4.350 0.000 0.000 0.271 49 T C 1.791 176.497 174.700 0.009 0.000 1.084 49 T CA 1.188 63.292 62.100 0.007 0.000 1.123 49 T CB -0.318 68.555 68.868 0.007 0.000 0.865 49 T HN 0.377 nan 8.240 nan 0.000 0.496 50 G N 0.787 109.592 108.800 0.008 0.000 2.195 50 G HA2 0.062 4.022 3.960 0.000 0.000 0.224 50 G HA3 0.062 4.022 3.960 0.000 0.000 0.224 50 G C 0.206 175.113 174.900 0.011 0.000 0.990 50 G CA -0.098 45.008 45.100 0.010 0.000 0.639 50 G HN 1.217 nan 8.290 nan 0.000 0.514 51 A N -0.018 122.808 122.820 0.010 0.000 2.295 51 A HA 0.814 5.134 4.320 0.000 0.000 0.318 51 A C 0.350 177.939 177.584 0.008 0.000 1.134 51 A CA 0.588 52.631 52.037 0.010 0.000 0.827 51 A CB 0.888 19.894 19.000 0.010 0.000 1.136 51 A HN 0.655 nan 8.150 nan 0.000 0.493 52 T N 2.074 116.633 114.554 0.009 0.000 2.767 52 T HA 0.226 4.576 4.350 0.000 0.000 0.284 52 T C 0.203 174.906 174.700 0.006 0.000 0.973 52 T CA -0.315 61.789 62.100 0.007 0.000 0.996 52 T CB 0.350 69.223 68.868 0.007 0.000 0.927 52 T HN 0.639 nan 8.240 nan 0.000 0.456 53 N N 4.598 123.301 118.700 0.004 0.000 2.434 53 N HA 0.107 4.847 4.740 0.000 0.000 0.268 53 N C -1.922 173.590 175.510 0.003 0.000 1.256 53 N CA -1.678 51.375 53.050 0.004 0.000 0.914 53 N CB 0.642 39.130 38.487 0.003 0.000 1.088 53 N HN 0.260 nan 8.380 nan 0.000 0.478 54 P HA 0.110 nan 4.420 nan 0.000 0.237 54 P C -0.369 176.932 177.300 0.003 0.000 1.723 54 P CA 0.091 63.193 63.100 0.004 0.000 0.882 54 P CB -0.196 31.507 31.700 0.004 0.000 1.810 55 L N 0.435 121.660 121.223 0.002 0.000 2.395 55 L HA 0.374 4.714 4.340 0.000 0.000 0.269 55 L C 0.870 177.740 176.870 0.001 0.000 1.133 55 L CA -0.826 54.015 54.840 0.001 0.000 0.812 55 L CB 1.127 43.187 42.059 0.001 0.000 1.125 55 L HN -0.055 nan 8.230 nan 0.000 0.452 56 V N -0.437 119.477 119.914 0.001 0.000 2.960 56 V HA 0.439 4.559 4.120 0.000 0.000 0.315 56 V C -2.002 174.092 176.094 0.000 0.000 1.087 56 V CA -1.639 60.661 62.300 0.000 0.000 0.982 56 V CB 1.267 33.091 31.823 0.001 0.000 1.039 56 V HN 0.504 nan 8.190 nan 0.000 0.437 57 P HA -0.196 nan 4.420 nan 0.000 0.216 57 P C 1.777 179.078 177.300 0.002 0.000 1.154 57 P CA 2.454 65.554 63.100 -0.000 0.000 0.865 57 P CB -0.122 31.577 31.700 -0.002 0.000 0.789 58 S N -1.293 114.409 115.700 0.004 0.000 2.469 58 S HA -0.145 4.326 4.470 0.000 0.000 0.238 58 S C 1.516 176.119 174.600 0.006 0.000 0.998 58 S CA 1.127 59.332 58.200 0.007 0.000 0.957 58 S CB -1.018 62.188 63.200 0.011 0.000 0.764 58 S HN 0.113 nan 8.310 nan 0.000 0.514 59 D N 1.870 122.272 120.400 0.004 0.000 2.269 59 D HA -0.004 4.636 4.640 0.000 0.000 0.208 59 D C 1.873 178.173 176.300 0.001 0.000 0.963 59 D CA 1.773 55.775 54.000 0.003 0.000 0.864 59 D CB -0.075 40.726 40.800 0.002 0.000 0.936 59 D HN 0.787 nan 8.370 nan 0.000 0.505 60 T N -2.932 111.623 114.554 0.001 0.000 2.986 60 T HA 0.265 4.615 4.350 0.000 0.000 0.264 60 T C 0.510 175.210 174.700 -0.000 0.000 0.964 60 T CA -0.264 61.836 62.100 -0.001 0.000 0.895 60 T CB 0.172 69.039 68.868 -0.001 0.000 1.163 60 T HN -0.030 nan 8.240 nan 0.000 0.517 61 V N -1.339 118.576 119.914 0.002 0.000 3.040 61 V HA 0.606 4.726 4.120 0.000 0.000 0.312 61 V C -1.139 174.958 176.094 0.005 0.000 1.115 61 V CA -1.388 60.913 62.300 0.002 0.000 0.998 61 V CB 2.008 33.832 31.823 0.002 0.000 1.042 61 V HN 0.180 nan 8.190 nan 0.000 0.433 62 Q N 2.220 122.024 119.800 0.006 0.000 2.286 62 Q HA 0.435 4.775 4.340 0.000 0.000 0.267 62 Q C 0.138 176.144 176.000 0.009 0.000 1.028 62 Q CA 0.134 55.942 55.803 0.008 0.000 0.901 62 Q CB 1.077 29.820 28.738 0.009 0.000 1.183 62 Q HN 1.017 nan 8.270 nan 0.000 0.392 63 T N 0.135 114.696 114.554 0.012 0.000 2.945 63 T HA 0.644 4.994 4.350 0.000 0.000 0.286 63 T C -0.035 174.679 174.700 0.023 0.000 1.025 63 T CA -1.127 60.981 62.100 0.014 0.000 1.039 63 T CB 1.584 70.461 68.868 0.015 0.000 1.068 63 T HN 0.653 nan 8.240 nan 0.000 0.497 64 R N 0.313 120.827 120.500 0.024 0.000 2.606 64 R HA 0.413 4.753 4.340 0.000 0.000 0.249 64 R C -0.092 176.255 176.300 0.078 0.000 1.127 64 R CA -0.995 55.130 56.100 0.042 0.000 1.133 64 R CB 0.489 30.805 30.300 0.027 0.000 1.243 64 R HN 0.847 nan 8.270 nan 0.000 0.558 65 H N 0.453 119.515 119.070 -0.013 0.000 2.668 65 H HA 0.320 4.876 4.556 0.000 0.000 0.303 65 H C -1.247 174.066 175.328 -0.026 0.000 1.074 65 H CA -0.629 55.408 56.048 -0.018 0.000 1.406 65 H CB 1.066 30.819 29.762 -0.014 0.000 1.442 65 H HN 0.246 nan 8.280 nan 0.000 0.482 66 V N 6.413 126.099 119.914 -0.381 0.000 2.540 66 V HA 0.103 4.223 4.120 0.000 0.000 0.302 66 V C -0.115 175.675 176.094 -0.506 0.000 1.035 66 V CA -0.912 61.161 62.300 -0.379 0.000 0.873 66 V CB 1.842 33.551 31.823 -0.190 0.000 0.992 66 V HN 0.540 nan 8.190 nan 0.000 0.428 67 V N 4.303 123.936 119.914 -0.470 0.000 2.339 67 V HA 0.227 4.348 4.120 0.000 0.000 0.261 67 V C 0.301 176.070 176.094 -0.542 0.000 1.058 67 V CA -0.337 61.723 62.300 -0.400 0.000 0.897 67 V CB 1.013 32.684 31.823 -0.254 0.000 1.052 67 V HN 0.928 nan 8.190 nan 0.000 0.480 68 Q N 3.629 123.202 119.800 -0.378 0.000 2.311 68 Q HA 0.122 4.463 4.340 0.000 0.000 0.272 68 Q C 0.531 176.315 176.000 -0.361 0.000 1.012 68 Q CA 0.612 56.210 55.803 -0.342 0.000 0.891 68 Q CB 0.488 29.131 28.738 -0.157 0.000 1.201 68 Q HN 0.669 nan 8.270 nan 0.000 0.391 69 H N 2.609 121.662 119.070 -0.029 0.000 3.058 69 H HA 0.275 4.831 4.556 0.000 0.000 0.258 69 H C -0.124 175.194 175.328 -0.018 0.000 1.015 69 H CA -0.037 55.998 56.048 -0.021 0.000 1.210 69 H CB 0.615 30.364 29.762 -0.021 0.000 1.481 69 H HN 0.418 nan 8.280 nan 0.000 0.492 70 R N 1.657 122.194 120.500 0.062 0.000 2.694 70 R HA 0.243 4.583 4.340 0.000 0.000 0.268 70 R C 0.448 176.761 176.300 0.021 0.000 1.061 70 R CA 0.290 56.411 56.100 0.035 0.000 1.133 70 R CB 0.707 31.013 30.300 0.010 0.000 1.020 70 R HN 0.221 nan 8.270 nan 0.000 0.475 71 S N 0.469 116.178 115.700 0.015 0.000 2.627 71 S HA 0.364 4.834 4.470 0.000 0.000 0.283 71 S C -0.018 174.582 174.600 -0.000 0.000 1.127 71 S CA -1.113 57.091 58.200 0.007 0.000 0.863 71 S CB 2.089 65.296 63.200 0.011 0.000 1.121 71 S HN 0.636 nan 8.310 nan 0.000 0.479 72 R N 1.217 121.714 120.500 -0.005 0.000 2.480 72 R HA 0.177 4.517 4.340 0.000 0.000 0.277 72 R C 1.747 178.041 176.300 -0.010 0.000 1.008 72 R CA 0.487 56.581 56.100 -0.011 0.000 1.090 72 R CB -0.201 30.088 30.300 -0.018 0.000 1.234 72 R HN 0.837 nan 8.270 nan 0.000 0.549 73 S N 0.890 116.588 115.700 -0.004 0.000 2.359 73 S HA -0.267 4.203 4.470 0.000 0.000 0.223 73 S C 1.778 176.379 174.600 0.001 0.000 1.039 73 S CA 1.261 59.460 58.200 -0.001 0.000 1.042 73 S CB -0.128 63.073 63.200 0.001 0.000 0.915 73 S HN 0.426 nan 8.310 nan 0.000 0.439 74 E N 1.219 121.419 120.200 0.002 0.000 2.478 74 E HA -0.018 4.332 4.350 0.000 0.000 0.198 74 E C 0.965 177.577 176.600 0.021 0.000 1.046 74 E CA 0.780 57.184 56.400 0.008 0.000 0.870 74 E CB -0.028 29.673 29.700 0.003 0.000 0.818 74 E HN 0.810 nan 8.360 nan 0.000 0.527 75 S N -0.329 115.374 115.700 0.004 0.000 2.575 75 S HA 0.087 4.557 4.470 0.000 0.000 0.237 75 S C 0.494 175.072 174.600 -0.037 0.000 0.975 75 S CA -0.347 57.845 58.200 -0.012 0.000 0.960 75 S CB 0.300 63.468 63.200 -0.054 0.000 0.822 75 S HN 0.144 nan 8.310 nan 0.000 0.472 76 S N 1.473 117.169 115.700 -0.007 0.000 2.579 76 S HA 0.292 4.762 4.470 0.000 0.000 0.275 76 S C 1.388 175.999 174.600 0.019 0.000 1.345 76 S CA -0.799 57.395 58.200 -0.010 0.000 1.031 76 S CB 0.058 63.258 63.200 0.001 0.000 0.892 76 S HN 0.136 nan 8.310 nan 0.000 0.529 77 I N 1.382 121.955 120.570 0.005 0.000 2.208 77 I HA -0.126 4.044 4.170 0.000 0.000 0.245 77 I C 2.642 178.887 176.117 0.212 0.000 1.097 77 I CA 1.401 62.756 61.300 0.092 0.000 1.363 77 I CB -1.736 36.247 38.000 -0.028 0.000 1.051 77 I HN 0.744 nan 8.210 nan 0.000 0.413 78 E N 0.913 121.179 120.200 0.110 0.000 2.038 78 E HA -0.167 4.183 4.350 0.000 0.000 0.195 78 E C 2.384 179.048 176.600 0.105 0.000 1.000 78 E CA 1.633 58.096 56.400 0.105 0.000 0.803 78 E CB -0.184 29.548 29.700 0.053 0.000 0.750 78 E HN 0.402 nan 8.360 nan 0.000 0.448 79 S N 0.580 116.325 115.700 0.075 0.000 2.382 79 S HA -0.131 4.339 4.470 0.000 0.000 0.228 79 S C 1.673 176.299 174.600 0.042 0.000 1.027 79 S CA 0.777 59.005 58.200 0.046 0.000 0.991 79 S CB -0.366 62.854 63.200 0.033 0.000 0.823 79 S HN 0.247 nan 8.310 nan 0.000 0.469 80 F N 1.228 121.100 119.950 -0.130 0.000 2.171 80 F HA -0.005 4.522 4.527 0.000 0.000 0.300 80 F C 1.264 176.825 175.800 -0.399 0.000 1.090 80 F CA 1.113 58.933 58.000 -0.300 0.000 1.293 80 F CB -0.213 38.531 39.000 -0.426 0.000 1.013 80 F HN 0.141 nan 8.300 nan 0.000 0.486 81 F N -0.169 119.770 119.950 -0.019 0.000 2.727 81 F HA 0.366 4.893 4.527 0.000 0.000 0.302 81 F C 1.646 177.358 175.800 -0.146 0.000 1.097 81 F CA 0.262 58.181 58.000 -0.136 0.000 1.330 81 F CB -0.796 38.148 39.000 -0.093 0.000 1.084 81 F HN -0.065 nan 8.300 nan 0.000 0.578 82 A N 1.225 124.059 122.820 0.023 0.000 3.004 82 A HA 0.394 4.714 4.320 0.000 0.000 0.252 82 A C 0.415 177.969 177.584 -0.052 0.000 1.802 82 A CA 0.251 52.278 52.037 -0.016 0.000 1.424 82 A CB -0.869 18.123 19.000 -0.013 0.000 1.005 82 A HN 0.311 nan 8.150 nan 0.000 0.631 83 R N -0.596 119.869 120.500 -0.057 0.000 2.604 83 R HA 0.483 4.823 4.340 0.000 0.000 0.270 83 R C -0.003 176.265 176.300 -0.052 0.000 1.052 83 R CA 0.022 56.080 56.100 -0.069 0.000 0.902 83 R CB 1.563 31.804 30.300 -0.099 0.000 1.233 83 R HN 0.439 nan 8.270 nan 0.000 0.455 84 G N 1.740 110.512 108.800 -0.046 0.000 2.365 84 G HA2 0.490 4.450 3.960 0.000 0.000 0.293 84 G HA3 0.490 4.450 3.960 0.000 0.000 0.293 84 G C -0.676 174.270 174.900 0.077 0.000 1.128 84 G CA -0.084 45.014 45.100 -0.003 0.000 0.971 84 G HN 0.598 nan 8.290 nan 0.000 0.422 85 A N 2.463 125.321 122.820 0.064 0.000 2.305 85 A HA 0.488 4.808 4.320 0.000 0.000 0.322 85 A C 0.374 177.952 177.584 -0.010 0.000 1.187 85 A CA -0.558 51.512 52.037 0.056 0.000 0.825 85 A CB 0.883 19.878 19.000 -0.009 0.000 1.164 85 A HN 0.991 nan 8.150 nan 0.000 0.498 86 C N 3.891 123.137 119.300 -0.089 0.000 2.657 86 C HA 0.341 4.801 4.460 0.000 0.000 0.404 86 C C 1.599 176.405 174.990 -0.307 0.000 1.369 86 C CA 0.360 59.102 59.018 -0.460 0.000 1.665 86 C CB -1.526 25.959 27.740 -0.426 0.000 2.453 86 C HN 1.031 nan 8.230 nan 0.000 0.599 87 V N 3.528 123.231 119.914 -0.352 0.000 3.644 87 V HA 0.377 4.497 4.120 0.000 0.000 0.267 87 V C 0.709 176.610 176.094 -0.320 0.000 1.277 87 V CA 0.800 62.975 62.300 -0.208 0.000 1.096 87 V CB -0.541 31.254 31.823 -0.047 0.000 0.828 87 V HN 0.893 nan 8.190 nan 0.000 0.446 88 T N -0.038 114.192 114.554 -0.541 0.000 2.831 88 T HA 0.579 4.929 4.350 0.000 0.000 0.333 88 T C -2.007 172.369 174.700 -0.540 0.000 1.684 88 T CA -0.391 61.331 62.100 -0.630 0.000 1.049 88 T CB 1.671 69.767 68.868 -1.288 0.000 1.518 88 T HN 0.214 nan 8.240 nan 0.000 0.491 89 I N 3.642 123.974 120.570 -0.395 0.000 2.411 89 I HA 0.427 4.597 4.170 0.000 0.000 0.284 89 I C -0.155 175.830 176.117 -0.220 0.000 1.012 89 I CA -0.660 60.478 61.300 -0.271 0.000 1.119 89 I CB 1.688 39.585 38.000 -0.172 0.000 1.261 89 I HN 0.491 nan 8.210 nan 0.000 0.448 90 M N 5.030 124.520 119.600 -0.183 0.000 2.264 90 M HA 0.391 4.871 4.480 0.000 0.000 0.352 90 M C -0.342 175.937 176.300 -0.035 0.000 1.173 90 M CA -0.179 55.068 55.300 -0.088 0.000 1.075 90 M CB 1.715 34.294 32.600 -0.036 0.000 1.621 90 M HN 0.422 nan 8.290 nan 0.000 0.457 91 T N 3.247 117.796 114.554 -0.009 0.000 2.779 91 T HA 0.634 4.984 4.350 0.000 0.000 0.280 91 T C -0.364 174.355 174.700 0.031 0.000 0.987 91 T CA -0.739 61.364 62.100 0.005 0.000 0.966 91 T CB 1.044 69.908 68.868 -0.007 0.000 0.933 91 T HN 0.571 nan 8.240 nan 0.000 0.442 92 V N 0.565 120.510 119.914 0.053 0.000 3.074 92 V HA 0.998 5.118 4.120 0.000 0.000 0.314 92 V C -1.239 174.870 176.094 0.025 0.000 1.117 92 V CA -1.210 61.129 62.300 0.064 0.000 1.014 92 V CB 2.336 34.237 31.823 0.131 0.000 1.057 92 V HN 0.871 nan 8.190 nan 0.000 0.438 93 D N 0.463 120.849 120.400 -0.024 0.000 2.652 93 D HA 0.502 5.142 4.640 0.000 0.000 0.285 93 D C -1.302 174.888 176.300 -0.184 0.000 1.173 93 D CA -0.615 53.339 54.000 -0.077 0.000 0.981 93 D CB 1.683 42.446 40.800 -0.062 0.000 1.440 93 D HN 0.660 nan 8.370 nan 0.000 0.485 94 N N -0.141 118.432 118.700 -0.211 0.000 2.621 94 N HA 0.413 5.153 4.740 0.000 0.000 0.271 94 N C -3.007 172.374 175.510 -0.215 0.000 1.181 94 N CA -1.260 51.588 53.050 -0.337 0.000 0.805 94 N CB 1.788 40.054 38.487 -0.368 0.000 1.351 94 N HN 0.109 nan 8.380 nan 0.000 0.539 95 P HA 0.366 nan 4.420 nan 0.000 0.284 95 P C -0.721 176.615 177.300 0.061 0.000 1.292 95 P CA -0.589 62.500 63.100 -0.019 0.000 0.800 95 P CB 0.496 32.211 31.700 0.025 0.000 1.188 96 A N 0.198 123.049 122.820 0.052 0.000 2.407 96 A HA 0.224 4.544 4.320 0.000 0.000 0.248 96 A C 1.527 179.128 177.584 0.027 0.000 1.082 96 A CA 0.157 52.219 52.037 0.042 0.000 0.785 96 A CB -0.745 18.260 19.000 0.007 0.000 1.020 96 A HN 0.487 nan 8.150 nan 0.000 0.489 97 S N 0.958 116.633 115.700 -0.041 0.000 2.402 97 S HA -0.233 4.237 4.470 0.000 0.000 0.233 97 S C 1.981 176.484 174.600 -0.162 0.000 1.030 97 S CA 2.119 60.185 58.200 -0.223 0.000 1.003 97 S CB -0.854 62.259 63.200 -0.146 0.000 0.813 97 S HN 1.089 nan 8.310 nan 0.000 0.477 98 T N 1.167 115.676 114.554 -0.074 0.000 2.777 98 T HA -0.087 4.263 4.350 0.000 0.000 0.266 98 T C 1.296 175.978 174.700 -0.030 0.000 1.040 98 T CA 1.190 63.263 62.100 -0.045 0.000 1.141 98 T CB -1.549 67.303 68.868 -0.027 0.000 0.868 98 T HN 0.556 nan 8.240 nan 0.000 0.444 99 T N 2.349 116.893 114.554 -0.016 0.000 2.822 99 T HA 0.043 4.393 4.350 0.000 0.000 0.288 99 T C 1.091 175.796 174.700 0.008 0.000 0.991 99 T CA 0.142 62.243 62.100 0.001 0.000 1.176 99 T CB 0.050 68.927 68.868 0.015 0.000 0.951 99 T HN 0.565 nan 8.240 nan 0.000 0.526 100 N N 2.800 121.505 118.700 0.009 0.000 2.184 100 N HA -0.198 4.542 4.740 0.000 0.000 0.190 100 N C 0.504 176.033 175.510 0.031 0.000 1.011 100 N CA 1.207 54.268 53.050 0.017 0.000 0.867 100 N CB -0.293 38.203 38.487 0.015 0.000 0.993 100 N HN 0.799 nan 8.380 nan 0.000 0.433 101 K N 1.006 121.426 120.400 0.033 0.000 2.218 101 K HA 0.043 4.363 4.320 0.000 0.000 0.276 101 K C -0.660 175.981 176.600 0.068 0.000 1.022 101 K CA -0.549 55.764 56.287 0.044 0.000 0.946 101 K CB 0.507 33.026 32.500 0.031 0.000 1.000 101 K HN 0.119 nan 8.250 nan 0.000 0.468 102 D N 2.971 123.424 120.400 0.088 0.000 2.472 102 D HA -0.085 4.555 4.640 0.000 0.000 0.237 102 D C -0.077 176.292 176.300 0.116 0.000 1.141 102 D CA 0.736 54.818 54.000 0.136 0.000 0.875 102 D CB 0.722 41.616 40.800 0.158 0.000 1.192 102 D HN 0.365 nan 8.370 nan 0.000 0.450 103 K N 2.686 123.171 120.400 0.142 0.000 2.382 103 K HA 0.015 4.335 4.320 0.000 0.000 0.286 103 K C -0.239 176.410 176.600 0.082 0.000 1.062 103 K CA -0.597 55.677 56.287 -0.022 0.000 1.000 103 K CB 0.226 32.483 32.500 -0.405 0.000 0.954 103 K HN 0.222 nan 8.250 nan 0.000 0.470 104 L N 7.754 128.986 121.223 0.016 0.000 2.565 104 L HA 0.154 4.494 4.340 0.000 0.000 0.275 104 L C -0.880 176.049 176.870 0.098 0.000 1.137 104 L CA 0.383 55.233 54.840 0.016 0.000 0.915 104 L CB -0.492 41.552 42.059 -0.024 0.000 1.232 104 L HN 0.481 nan 8.230 nan 0.000 0.473 105 F N 3.916 123.931 119.950 0.108 0.000 2.470 105 F HA 0.895 5.422 4.527 0.000 0.000 0.329 105 F C 0.005 175.910 175.800 0.174 0.000 1.072 105 F CA -0.975 57.117 58.000 0.154 0.000 0.989 105 F CB 0.766 39.926 39.000 0.267 0.000 1.193 105 F HN 0.550 nan 8.300 nan 0.000 0.481 106 A N 2.466 125.470 122.820 0.306 0.000 2.312 106 A HA 0.729 5.050 4.320 0.000 0.000 0.326 106 A C -1.194 176.570 177.584 0.300 0.000 1.172 106 A CA -0.766 51.380 52.037 0.182 0.000 0.821 106 A CB 1.197 20.294 19.000 0.163 0.000 1.166 106 A HN 0.779 nan 8.150 nan 0.000 0.493 107 V N 2.483 122.512 119.914 0.192 0.000 2.407 107 V HA 0.389 4.509 4.120 0.000 0.000 0.291 107 V C -1.209 175.039 176.094 0.255 0.000 1.018 107 V CA -0.252 62.187 62.300 0.232 0.000 0.842 107 V CB 1.204 33.131 31.823 0.173 0.000 0.996 107 V HN 0.909 nan 8.190 nan 0.000 0.426 108 W N 5.871 127.218 121.300 0.079 0.000 2.532 108 W HA 0.609 5.269 4.660 0.000 0.000 0.321 108 W C -0.186 176.366 176.519 0.056 0.000 1.037 108 W CA -1.573 55.804 57.345 0.053 0.000 1.220 108 W CB 1.534 31.028 29.460 0.057 0.000 1.361 108 W HN 0.484 nan 8.180 nan 0.000 0.468 109 K N 6.104 126.240 120.400 -0.441 0.000 2.349 109 K HA 0.300 4.620 4.320 0.000 0.000 0.289 109 K C -0.231 175.630 176.600 -1.232 0.000 1.064 109 K CA -0.083 55.857 56.287 -0.578 0.000 0.947 109 K CB 0.067 32.374 32.500 -0.321 0.000 1.007 109 K HN 0.534 nan 8.250 nan 0.000 0.478 110 I N 3.896 123.855 120.570 -1.018 0.000 2.598 110 I HA 0.043 4.213 4.170 0.000 0.000 0.284 110 I C 0.549 176.288 176.117 -0.630 0.000 1.140 110 I CA 0.675 61.246 61.300 -1.214 0.000 1.420 110 I CB 0.769 38.461 38.000 -0.513 0.000 1.387 110 I HN 0.624 nan 8.210 nan 0.000 0.553 111 T N 4.624 118.873 114.554 -0.508 0.000 2.886 111 T HA 0.288 4.638 4.350 0.000 0.000 0.330 111 T C 0.066 174.770 174.700 0.005 0.000 1.488 111 T CA -0.625 61.344 62.100 -0.219 0.000 1.054 111 T CB 0.722 69.455 68.868 -0.225 0.000 1.348 111 T HN 0.433 nan 8.240 nan 0.000 0.489 112 Y N 1.791 122.087 120.300 -0.008 0.000 2.490 112 Y HA 0.523 5.073 4.550 0.000 0.000 0.281 112 Y C 1.490 177.362 175.900 -0.048 0.000 1.174 112 Y CA -0.088 58.005 58.100 -0.012 0.000 1.295 112 Y CB -0.355 38.066 38.460 -0.064 0.000 1.062 112 Y HN 0.486 nan 8.280 nan 0.000 0.522 113 K N 0.219 120.605 120.400 -0.023 0.000 2.393 113 K HA 0.008 4.328 4.320 0.000 0.000 0.193 113 K C 0.422 176.997 176.600 -0.042 0.000 1.026 113 K CA 0.476 56.729 56.287 -0.056 0.000 1.064 113 K CB 0.187 32.572 32.500 -0.191 0.000 0.833 113 K HN 0.214 nan 8.250 nan 0.000 0.521 114 D N 1.140 121.564 120.400 0.040 0.000 2.269 114 D HA -0.072 4.568 4.640 0.000 0.000 0.208 114 D C 0.995 177.300 176.300 0.008 0.000 0.963 114 D CA 0.981 55.008 54.000 0.045 0.000 0.864 114 D CB 0.159 41.035 40.800 0.126 0.000 0.936 114 D HN 0.279 nan 8.370 nan 0.000 0.505 115 T N -2.736 111.819 114.554 0.001 0.000 2.940 115 T HA 0.448 4.798 4.350 0.000 0.000 0.288 115 T C 1.315 176.010 174.700 -0.009 0.000 1.045 115 T CA -0.520 61.575 62.100 -0.008 0.000 1.018 115 T CB 2.052 70.903 68.868 -0.029 0.000 1.151 115 T HN -0.136 nan 8.240 nan 0.000 0.529 116 V N -1.097 118.839 119.914 0.037 0.000 2.795 116 V HA 0.087 4.207 4.120 0.000 0.000 0.243 116 V C 2.371 178.546 176.094 0.135 0.000 1.069 116 V CA 0.505 62.866 62.300 0.102 0.000 1.089 116 V CB -1.249 30.721 31.823 0.245 0.000 0.756 116 V HN 0.853 nan 8.190 nan 0.000 0.471 117 Q N 0.343 120.195 119.800 0.086 0.000 1.993 117 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 117 Q C 2.290 178.327 176.000 0.062 0.000 0.984 117 Q CA 2.210 58.058 55.803 0.075 0.000 0.837 117 Q CB -0.389 28.369 28.738 0.033 0.000 0.902 117 Q HN 0.593 nan 8.270 nan 0.000 0.423 118 L N 1.089 122.328 121.223 0.027 0.000 2.083 118 L HA -0.176 4.164 4.340 0.000 0.000 0.209 118 L C 2.410 179.274 176.870 -0.010 0.000 1.083 118 L CA 1.691 56.541 54.840 0.016 0.000 0.752 118 L CB -0.459 41.591 42.059 -0.015 0.000 0.899 118 L HN 0.081 nan 8.230 nan 0.000 0.433 119 R N -0.496 119.988 120.500 -0.027 0.000 2.094 119 R HA -0.248 4.092 4.340 0.000 0.000 0.239 119 R C 2.589 178.922 176.300 0.054 0.000 1.137 119 R CA 2.096 58.142 56.100 -0.091 0.000 0.943 119 R CB -0.345 29.882 30.300 -0.121 0.000 0.850 119 R HN 0.372 nan 8.270 nan 0.000 0.433 120 R N 0.529 121.166 120.500 0.229 0.000 2.096 120 R HA -0.132 4.209 4.340 0.000 0.000 0.235 120 R C 2.105 178.603 176.300 0.330 0.000 1.127 120 R CA 1.834 58.116 56.100 0.303 0.000 0.968 120 R CB 0.020 30.487 30.300 0.278 0.000 0.861 120 R HN 0.204 nan 8.270 nan 0.000 0.440 121 K N 0.215 120.834 120.400 0.365 0.000 2.026 121 K HA -0.131 4.189 4.320 0.000 0.000 0.208 121 K C 2.102 179.190 176.600 0.813 0.000 1.048 121 K CA 1.441 58.074 56.287 0.576 0.000 0.929 121 K CB -0.165 32.460 32.500 0.209 0.000 0.713 121 K HN 0.194 nan 8.250 nan 0.000 0.439 122 L N 1.056 122.587 121.223 0.514 0.000 2.131 122 L HA -0.172 4.168 4.340 0.000 0.000 0.210 122 L C 1.786 178.862 176.870 0.342 0.000 1.092 122 L CA 1.175 56.191 54.840 0.294 0.000 0.759 122 L CB -0.215 41.524 42.059 -0.533 0.000 0.903 122 L HN 0.227 nan 8.230 nan 0.000 0.435 123 E N -0.701 119.652 120.200 0.255 0.000 2.511 123 E HA -0.106 4.245 4.350 0.000 0.000 0.196 123 E C 1.570 178.334 176.600 0.274 0.000 1.066 123 E CA 0.150 56.764 56.400 0.357 0.000 0.871 123 E CB 0.070 29.973 29.700 0.338 0.000 0.863 123 E HN 0.402 nan 8.360 nan 0.000 0.520 124 F N -0.105 119.870 119.950 0.041 0.000 2.546 124 F HA -0.027 4.500 4.527 0.000 0.000 0.298 124 F C 0.344 175.706 175.800 -0.731 0.000 1.120 124 F CA 0.730 58.477 58.000 -0.423 0.000 1.456 124 F CB 0.203 38.721 39.000 -0.803 0.000 1.088 124 F HN -0.107 nan 8.300 nan 0.000 0.572 125 F N -1.842 118.418 119.950 0.517 0.000 2.563 125 F HA 0.298 4.825 4.527 0.000 0.000 0.316 125 F C 1.184 177.235 175.800 0.418 0.000 1.076 125 F CA -1.109 57.136 58.000 0.409 0.000 0.921 125 F CB 0.947 40.184 39.000 0.394 0.000 1.209 125 F HN -0.429 nan 8.300 nan 0.000 0.462 126 T N -0.194 114.569 114.554 0.349 0.000 2.770 126 T HA -0.058 4.292 4.350 0.000 0.000 0.263 126 T C -0.361 174.183 174.700 -0.260 0.000 1.039 126 T CA 1.463 63.593 62.100 0.051 0.000 1.142 126 T CB -0.220 68.407 68.868 -0.403 0.000 0.868 126 T HN 0.311 nan 8.240 nan 0.000 0.435 127 Y N 0.871 121.283 120.300 0.186 0.000 2.499 127 Y HA 0.619 5.169 4.550 0.000 0.000 0.347 127 Y C 0.160 176.152 175.900 0.154 0.000 0.987 127 Y CA -1.644 56.487 58.100 0.052 0.000 1.044 127 Y CB 1.830 40.362 38.460 0.119 0.000 1.245 127 Y HN 0.064 nan 8.280 nan 0.000 0.461 128 S N 1.825 117.712 115.700 0.311 0.000 2.618 128 S HA 0.826 5.296 4.470 0.000 0.000 0.277 128 S C -1.391 173.436 174.600 0.378 0.000 1.138 128 S CA -1.160 57.311 58.200 0.450 0.000 0.844 128 S CB 2.811 66.364 63.200 0.588 0.000 1.127 128 S HN 0.745 nan 8.310 nan 0.000 0.474 129 R N 0.713 121.383 120.500 0.282 0.000 2.533 129 R HA 0.686 5.026 4.340 0.000 0.000 0.288 129 R C -1.944 174.389 176.300 0.055 0.000 1.039 129 R CA -0.709 55.297 56.100 -0.156 0.000 0.909 129 R CB 1.100 31.299 30.300 -0.168 0.000 1.195 129 R HN 0.822 nan 8.270 nan 0.000 0.438 130 F N -0.184 119.820 119.950 0.089 0.000 2.719 130 F HA 0.463 4.990 4.527 0.000 0.000 0.309 130 F C -1.322 174.622 175.800 0.241 0.000 1.138 130 F CA -1.337 56.749 58.000 0.142 0.000 0.943 130 F CB 0.959 40.016 39.000 0.095 0.000 1.304 130 F HN 0.192 nan 8.300 nan 0.000 0.445 131 D N 2.402 123.066 120.400 0.441 0.000 2.283 131 D HA 0.335 4.975 4.640 0.000 0.000 0.248 131 D C -0.734 175.800 176.300 0.389 0.000 1.072 131 D CA 0.021 54.233 54.000 0.354 0.000 0.929 131 D CB 1.844 42.851 40.800 0.345 0.000 1.182 131 D HN 0.693 nan 8.370 nan 0.000 0.433 132 M N 1.479 121.248 119.600 0.281 0.000 2.321 132 M HA 0.209 4.689 4.480 0.000 0.000 0.315 132 M C -0.968 175.381 176.300 0.083 0.000 1.052 132 M CA -0.608 54.823 55.300 0.218 0.000 0.936 132 M CB 1.966 34.719 32.600 0.254 0.000 1.639 132 M HN 0.293 nan 8.290 nan 0.000 0.433 133 E N 5.508 125.722 120.200 0.023 0.000 2.151 133 E HA 0.509 4.860 4.350 0.000 0.000 0.275 133 E C -1.891 174.678 176.600 -0.051 0.000 0.936 133 E CA -0.539 55.857 56.400 -0.007 0.000 0.777 133 E CB 1.321 31.006 29.700 -0.026 0.000 1.108 133 E HN 0.735 nan 8.360 nan 0.000 0.401 134 L N 4.032 125.210 121.223 -0.075 0.000 2.313 134 L HA 0.425 4.765 4.340 0.000 0.000 0.283 134 L C -0.493 176.173 176.870 -0.339 0.000 1.013 134 L CA -0.663 54.023 54.840 -0.255 0.000 0.816 134 L CB 1.988 43.857 42.059 -0.317 0.000 1.236 134 L HN 0.557 nan 8.230 nan 0.000 0.419 135 T N 2.566 116.887 114.554 -0.388 0.000 2.807 135 T HA 0.567 4.917 4.350 0.000 0.000 0.279 135 T C -0.639 173.851 174.700 -0.349 0.000 0.993 135 T CA -0.319 61.636 62.100 -0.242 0.000 0.970 135 T CB 0.900 69.713 68.868 -0.091 0.000 0.950 135 T HN 0.092 nan 8.240 nan 0.000 0.441 136 F N 1.891 121.825 119.950 -0.027 0.000 2.375 136 F HA 0.463 4.990 4.527 0.000 0.000 0.361 136 F C 0.084 175.764 175.800 -0.199 0.000 1.117 136 F CA -1.095 56.842 58.000 -0.105 0.000 1.037 136 F CB 1.035 39.919 39.000 -0.194 0.000 1.192 136 F HN 0.187 nan 8.300 nan 0.000 0.452 137 V N 5.062 125.007 119.914 0.051 0.000 2.385 137 V HA 0.322 4.442 4.120 0.000 0.000 0.269 137 V C -0.126 175.887 176.094 -0.135 0.000 1.043 137 V CA -0.636 61.631 62.300 -0.056 0.000 0.906 137 V CB 1.171 33.020 31.823 0.043 0.000 0.995 137 V HN 0.465 nan 8.190 nan 0.000 0.467 138 V N 5.168 124.910 119.914 -0.287 0.000 2.398 138 V HA 0.629 4.749 4.120 0.000 0.000 0.286 138 V C 0.309 176.358 176.094 -0.074 0.000 1.026 138 V CA -0.342 61.788 62.300 -0.283 0.000 0.868 138 V CB 1.830 33.306 31.823 -0.579 0.000 0.982 138 V HN 0.996 nan 8.190 nan 0.000 0.443 139 T N 1.844 116.422 114.554 0.040 0.000 2.893 139 T HA 0.922 5.272 4.350 0.000 0.000 0.291 139 T C -0.462 174.380 174.700 0.236 0.000 1.028 139 T CA -0.593 61.624 62.100 0.195 0.000 0.995 139 T CB 2.232 71.149 68.868 0.081 0.000 1.051 139 T HN 1.032 nan 8.240 nan 0.000 0.470 140 A N 2.354 125.332 122.820 0.264 0.000 2.527 140 A HA 0.947 5.267 4.320 0.000 0.000 0.293 140 A C -0.879 176.640 177.584 -0.109 0.000 1.117 140 A CA -0.983 51.043 52.037 -0.018 0.000 0.723 140 A CB 1.529 20.351 19.000 -0.295 0.000 1.313 140 A HN 1.214 nan 8.150 nan 0.000 0.411 141 N N -0.606 117.976 118.700 -0.196 0.000 2.823 141 N HA 0.477 5.217 4.740 0.000 0.000 0.251 141 N C -1.733 173.604 175.510 -0.287 0.000 1.392 141 N CA -0.509 52.398 53.050 -0.238 0.000 0.864 141 N CB 0.760 39.211 38.487 -0.059 0.000 1.481 141 N HN 0.268 nan 8.380 nan 0.000 0.508 142 F N 0.380 120.327 119.950 -0.005 0.000 2.399 142 F HA 0.330 4.857 4.527 0.000 0.000 0.342 142 F C 1.940 177.734 175.800 -0.010 0.000 1.106 142 F CA -0.098 57.895 58.000 -0.013 0.000 1.196 142 F CB 1.401 40.396 39.000 -0.009 0.000 1.163 142 F HN 0.644 nan 8.300 nan 0.000 0.547 143 T N -1.914 112.753 114.554 0.188 0.000 3.038 143 T HA 0.123 4.473 4.350 0.000 0.000 0.244 143 T C 0.461 175.205 174.700 0.074 0.000 1.016 143 T CA -0.116 62.042 62.100 0.097 0.000 1.098 143 T CB -0.199 68.702 68.868 0.055 0.000 0.954 143 T HN 0.326 nan 8.240 nan 0.000 0.469 144 E N 1.953 122.194 120.200 0.069 0.000 2.360 144 E HA 0.282 4.632 4.350 0.000 0.000 0.269 144 E C 0.806 177.406 176.600 -0.000 0.000 1.022 144 E CA 0.021 56.434 56.400 0.022 0.000 0.887 144 E CB 0.895 30.595 29.700 0.001 0.000 0.990 144 E HN 0.164 nan 8.360 nan 0.000 0.426 145 T N 3.020 117.568 114.554 -0.009 0.000 2.946 145 T HA -0.199 4.151 4.350 0.000 0.000 0.271 145 T C 1.235 175.900 174.700 -0.057 0.000 1.104 145 T CA 0.623 62.709 62.100 -0.024 0.000 1.114 145 T CB -0.264 68.594 68.868 -0.017 0.000 0.867 145 T HN 0.490 nan 8.240 nan 0.000 0.513 146 N N 1.840 120.498 118.700 -0.069 0.000 0.926 146 N HA -0.294 4.446 4.740 0.000 0.000 0.156 146 N C 0.866 176.288 175.510 -0.147 0.000 0.346 146 N CA 1.725 54.711 53.050 -0.107 0.000 0.852 146 N CB -0.384 38.031 38.487 -0.121 0.000 1.704 146 N HN 0.519 nan 8.380 nan 0.000 0.600 147 N N -2.728 115.837 118.700 -0.225 0.000 2.395 147 N HA -0.043 4.697 4.740 0.000 0.000 0.332 147 N C 0.364 175.652 175.510 -0.369 0.000 1.246 147 N CA 0.520 53.421 53.050 -0.248 0.000 2.049 147 N CB -0.737 37.658 38.487 -0.154 0.000 2.037 147 N HN 0.461 nan 8.380 nan 0.000 1.067 148 G N 0.382 108.925 108.800 -0.427 0.000 2.527 148 G HA2 0.270 4.230 3.960 0.000 0.000 0.279 148 G HA3 0.270 4.230 3.960 0.000 0.000 0.279 148 G C -0.329 174.072 174.900 -0.831 0.000 1.374 148 G CA 0.330 45.038 45.100 -0.653 0.000 1.053 148 G HN 0.310 nan 8.290 nan 0.000 0.539 149 H N -1.907 117.115 119.070 -0.081 0.000 2.977 149 H HA 0.689 5.245 4.556 0.000 0.000 0.350 149 H C -0.517 174.882 175.328 0.119 0.000 1.238 149 H CA -0.367 55.695 56.048 0.024 0.000 1.124 149 H CB 1.471 31.259 29.762 0.043 0.000 1.866 149 H HN 0.761 nan 8.280 nan 0.000 0.550 150 A N 1.445 124.473 122.820 0.345 0.000 2.414 150 A HA 0.564 4.884 4.320 0.000 0.000 0.306 150 A C -0.492 177.157 177.584 0.109 0.000 1.054 150 A CA -0.712 51.430 52.037 0.176 0.000 0.724 150 A CB 1.118 20.193 19.000 0.125 0.000 1.267 150 A HN 0.505 nan 8.150 nan 0.000 0.418 151 L N 0.971 122.223 121.223 0.048 0.000 2.466 151 L HA 0.222 4.562 4.340 0.000 0.000 0.257 151 L C 0.774 177.633 176.870 -0.017 0.000 1.189 151 L CA -0.769 54.085 54.840 0.022 0.000 0.813 151 L CB 0.402 42.470 42.059 0.014 0.000 1.118 151 L HN 0.849 nan 8.230 nan 0.000 0.471 152 N N 1.231 119.930 118.700 -0.002 0.000 2.411 152 N HA -0.048 4.692 4.740 0.000 0.000 0.265 152 N C -0.739 174.748 175.510 -0.037 0.000 1.266 152 N CA 0.387 53.439 53.050 0.003 0.000 0.889 152 N CB 0.345 38.868 38.487 0.059 0.000 1.069 152 N HN 0.407 nan 8.380 nan 0.000 0.476 153 Q N 1.162 120.905 119.800 -0.094 0.000 2.288 153 Q HA 0.337 4.677 4.340 0.000 0.000 0.254 153 Q C -0.689 175.238 176.000 -0.122 0.000 0.932 153 Q CA -0.458 55.221 55.803 -0.207 0.000 0.902 153 Q CB 1.276 29.739 28.738 -0.457 0.000 1.203 153 Q HN 0.311 nan 8.270 nan 0.000 0.415 154 V N 3.529 123.340 119.914 -0.172 0.000 2.435 154 V HA 0.300 4.420 4.120 0.000 0.000 0.290 154 V C -1.018 175.010 176.094 -0.109 0.000 1.030 154 V CA -0.693 61.603 62.300 -0.008 0.000 0.881 154 V CB 0.505 32.367 31.823 0.064 0.000 0.983 154 V HN 0.598 nan 8.190 nan 0.000 0.445 155 Y N 2.634 123.038 120.300 0.173 0.000 2.361 155 Y HA 0.535 5.085 4.550 0.000 0.000 0.332 155 Y C 0.341 176.262 175.900 0.034 0.000 1.101 155 Y CA -0.565 57.607 58.100 0.120 0.000 1.137 155 Y CB 1.328 39.891 38.460 0.171 0.000 1.207 155 Y HN 0.547 nan 8.280 nan 0.000 0.463 156 Q N 3.620 123.440 119.800 0.033 0.000 2.348 156 Q HA 0.519 4.859 4.340 0.000 0.000 0.265 156 Q C -1.490 174.462 176.000 -0.080 0.000 0.998 156 Q CA -0.433 55.207 55.803 -0.272 0.000 0.831 156 Q CB 0.739 29.265 28.738 -0.354 0.000 1.251 156 Q HN 0.745 nan 8.270 nan 0.000 0.456 157 I N 5.190 125.662 120.570 -0.163 0.000 2.307 157 I HA 0.270 4.440 4.170 0.000 0.000 0.287 157 I C -0.171 175.914 176.117 -0.052 0.000 1.054 157 I CA -0.289 60.954 61.300 -0.095 0.000 1.218 157 I CB 0.972 38.770 38.000 -0.337 0.000 1.398 157 I HN 0.572 nan 8.210 nan 0.000 0.475 158 M N 7.015 126.664 119.600 0.081 0.000 2.180 158 M HA 0.334 4.814 4.480 0.000 0.000 0.350 158 M C -1.209 175.149 176.300 0.098 0.000 1.125 158 M CA -0.655 54.672 55.300 0.044 0.000 1.031 158 M CB 1.299 33.879 32.600 -0.035 0.000 1.623 158 M HN 0.469 nan 8.290 nan 0.000 0.451 159 Y N 5.455 125.743 120.300 -0.020 0.000 2.365 159 Y HA 0.475 5.025 4.550 0.000 0.000 0.340 159 Y C -1.357 174.514 175.900 -0.048 0.000 1.016 159 Y CA -0.659 57.439 58.100 -0.003 0.000 1.196 159 Y CB 0.744 39.220 38.460 0.026 0.000 1.167 159 Y HN 0.437 nan 8.280 nan 0.000 0.509 160 V N 10.087 129.744 119.914 -0.429 0.000 2.293 160 V HA 0.325 4.445 4.120 0.000 0.000 0.275 160 V C -2.200 173.477 176.094 -0.694 0.000 1.021 160 V CA -1.927 60.074 62.300 -0.498 0.000 0.815 160 V CB 0.699 32.342 31.823 -0.302 0.000 1.025 160 V HN 0.692 nan 8.190 nan 0.000 0.448 161 P HA 0.266 nan 4.420 nan 0.000 0.274 161 P C -2.684 174.448 177.300 -0.280 0.000 1.231 161 P CA -2.097 60.650 63.100 -0.589 0.000 0.790 161 P CB -0.148 31.299 31.700 -0.423 0.000 0.951 162 P HA 0.057 nan 4.420 nan 0.000 0.256 162 P C 0.928 178.157 177.300 -0.119 0.000 1.189 162 P CA 1.136 64.154 63.100 -0.137 0.000 0.808 162 P CB -0.477 31.149 31.700 -0.124 0.000 0.793 163 G N 2.342 111.073 108.800 -0.116 0.000 2.797 163 G HA2 -0.037 3.923 3.960 0.000 0.000 0.195 163 G HA3 -0.037 3.923 3.960 0.000 0.000 0.195 163 G C 0.298 175.141 174.900 -0.094 0.000 1.026 163 G CA -0.008 45.036 45.100 -0.092 0.000 0.759 163 G HN 0.780 nan 8.290 nan 0.000 0.475 164 A N 1.788 124.532 122.820 -0.126 0.000 2.425 164 A HA 0.623 4.944 4.320 0.000 0.000 0.242 164 A C -1.768 175.734 177.584 -0.137 0.000 1.077 164 A CA -0.377 51.581 52.037 -0.133 0.000 0.781 164 A CB -0.279 18.610 19.000 -0.184 0.000 1.020 164 A HN 0.234 nan 8.150 nan 0.000 0.494 165 P HA 0.188 nan 4.420 nan 0.000 0.265 165 P C -0.495 176.668 177.300 -0.227 0.000 1.222 165 P CA 0.019 63.038 63.100 -0.135 0.000 0.767 165 P CB 0.182 31.827 31.700 -0.093 0.000 0.801 166 V N 7.309 127.118 119.914 -0.175 0.000 2.572 166 V HA 0.103 4.223 4.120 0.000 0.000 0.291 166 V C -1.647 174.310 176.094 -0.228 0.000 1.039 166 V CA -1.243 60.944 62.300 -0.189 0.000 1.055 166 V CB 0.100 31.872 31.823 -0.086 0.000 0.969 166 V HN 0.536 nan 8.190 nan 0.000 0.482 167 P HA 0.137 nan 4.420 nan 0.000 0.264 167 P C 0.139 177.409 177.300 -0.049 0.000 1.193 167 P CA 0.137 62.971 63.100 -0.445 0.000 0.763 167 P CB 0.660 31.805 31.700 -0.925 0.000 0.810 168 E N 1.075 121.278 120.200 0.005 0.000 2.431 168 E HA 0.069 4.420 4.350 0.000 0.000 0.200 168 E C 0.141 176.965 176.600 0.373 0.000 0.995 168 E CA 0.354 56.905 56.400 0.252 0.000 0.915 168 E CB 0.330 30.120 29.700 0.151 0.000 0.930 168 E HN 0.326 nan 8.360 nan 0.000 0.496 169 K N 0.227 120.703 120.400 0.128 0.000 2.469 169 K HA 0.079 4.399 4.320 0.000 0.000 0.254 169 K C 0.223 176.806 176.600 -0.028 0.000 0.939 169 K CA -0.674 55.734 56.287 0.202 0.000 0.812 169 K CB 1.008 33.575 32.500 0.112 0.000 1.301 169 K HN 0.075 nan 8.250 nan 0.000 0.433 170 W N 3.267 124.574 121.300 0.011 0.000 2.341 170 W HA -0.180 4.480 4.660 0.000 0.000 0.283 170 W C -0.035 176.211 176.519 -0.454 0.000 1.215 170 W CA 1.995 59.193 57.345 -0.246 0.000 1.211 170 W CB -0.116 29.296 29.460 -0.080 0.000 1.131 170 W HN 0.586 nan 8.180 nan 0.000 0.552 171 D N 0.462 120.237 120.400 -1.041 0.000 2.623 171 D HA 0.020 4.660 4.640 0.000 0.000 0.252 171 D C -0.154 175.937 176.300 -0.349 0.000 1.294 171 D CA -0.293 53.068 54.000 -1.065 0.000 0.824 171 D CB -0.827 38.968 40.800 -1.675 0.000 1.070 171 D HN 0.087 nan 8.370 nan 0.000 0.487 172 D N -0.242 120.134 120.400 -0.041 0.000 2.433 172 D HA -0.018 4.622 4.640 0.000 0.000 0.255 172 D C 1.673 177.987 176.300 0.024 0.000 1.226 172 D CA -0.713 53.291 54.000 0.007 0.000 1.015 172 D CB 0.095 40.884 40.800 -0.017 0.000 1.091 172 D HN 0.107 nan 8.370 nan 0.000 0.527 173 Y N -1.727 118.562 120.300 -0.018 0.000 2.298 173 Y HA -0.181 4.369 4.550 0.000 0.000 0.287 173 Y C 2.125 177.997 175.900 -0.047 0.000 1.164 173 Y CA 1.752 59.839 58.100 -0.022 0.000 1.229 173 Y CB -1.730 36.708 38.460 -0.037 0.000 0.977 173 Y HN 0.410 nan 8.280 nan 0.000 0.538 174 T N -3.511 110.443 114.554 -0.999 0.000 2.833 174 T HA -0.257 4.093 4.350 0.000 0.000 0.269 174 T C 1.235 175.627 174.700 -0.513 0.000 1.054 174 T CA 1.223 62.804 62.100 -0.865 0.000 1.135 174 T CB -1.119 67.164 68.868 -0.974 0.000 0.869 174 T HN 0.614 nan 8.240 nan 0.000 0.466 175 W N 1.977 123.116 121.300 -0.268 0.000 2.721 175 W HA 0.189 4.849 4.660 0.000 0.000 0.245 175 W C 2.541 179.032 176.519 -0.047 0.000 1.276 175 W CA -0.145 57.110 57.345 -0.150 0.000 1.342 175 W CB -0.456 28.911 29.460 -0.154 0.000 1.135 175 W HN 0.341 nan 8.180 nan 0.000 0.654 176 Q N 0.038 119.905 119.800 0.111 0.000 2.234 176 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 176 Q C 1.350 177.412 176.000 0.103 0.000 0.980 176 Q CA 2.041 57.910 55.803 0.110 0.000 0.869 176 Q CB -0.617 28.173 28.738 0.086 0.000 0.912 176 Q HN 0.336 nan 8.270 nan 0.000 0.436 177 T N -2.020 112.565 114.554 0.051 0.000 3.760 177 T HA -0.243 4.107 4.350 0.000 0.000 0.366 177 T C 0.932 175.665 174.700 0.056 0.000 0.761 177 T CA 0.491 62.617 62.100 0.043 0.000 1.887 177 T CB -2.387 66.537 68.868 0.092 0.000 1.811 177 T HN 0.505 nan 8.240 nan 0.000 0.749 178 S N -0.371 115.355 115.700 0.043 0.000 2.419 178 S HA -0.090 4.380 4.470 0.000 0.000 0.235 178 S C 1.798 176.420 174.600 0.037 0.000 1.019 178 S CA 1.041 59.267 58.200 0.044 0.000 0.982 178 S CB -0.142 63.080 63.200 0.037 0.000 0.789 178 S HN 0.775 nan 8.310 nan 0.000 0.490 179 S N 0.632 116.346 115.700 0.022 0.000 2.631 179 S HA 0.307 4.777 4.470 0.000 0.000 0.246 179 S C -0.042 174.569 174.600 0.018 0.000 1.068 179 S CA -0.612 57.599 58.200 0.019 0.000 0.995 179 S CB -0.070 63.133 63.200 0.005 0.000 0.944 179 S HN 0.396 nan 8.310 nan 0.000 0.529 180 N N 3.441 122.140 118.700 -0.002 0.000 2.530 180 N HA 0.298 5.038 4.740 0.000 0.000 0.273 180 N C -2.947 172.599 175.510 0.061 0.000 1.173 180 N CA -1.311 51.737 53.050 -0.004 0.000 0.967 180 N CB 0.068 38.509 38.487 -0.077 0.000 1.109 180 N HN 0.109 nan 8.380 nan 0.000 0.453 181 P HA 0.197 nan 4.420 nan 0.000 0.280 181 P C -0.790 176.579 177.300 0.114 0.000 1.300 181 P CA -0.084 63.098 63.100 0.137 0.000 0.785 181 P CB 0.507 32.310 31.700 0.171 0.000 0.874 182 S N 3.141 118.885 115.700 0.074 0.000 2.509 182 S HA 0.553 5.023 4.470 0.000 0.000 0.297 182 S C 0.251 174.829 174.600 -0.036 0.000 1.118 182 S CA -0.611 57.580 58.200 -0.015 0.000 1.074 182 S CB 0.707 63.847 63.200 -0.099 0.000 1.038 182 S HN 0.281 nan 8.310 nan 0.000 0.498 183 I N 2.556 123.044 120.570 -0.138 0.000 2.377 183 I HA 0.359 4.529 4.170 0.000 0.000 0.293 183 I C -1.178 174.820 176.117 -0.198 0.000 0.987 183 I CA -0.429 60.825 61.300 -0.077 0.000 1.185 183 I CB 0.997 38.937 38.000 -0.100 0.000 1.341 183 I HN 0.493 nan 8.210 nan 0.000 0.455 184 F N 6.399 126.408 119.950 0.098 0.000 2.334 184 F HA 0.269 4.796 4.527 0.000 0.000 0.367 184 F C -0.167 175.719 175.800 0.143 0.000 1.115 184 F CA -0.480 57.589 58.000 0.115 0.000 1.116 184 F CB 0.511 39.556 39.000 0.076 0.000 1.230 184 F HN 0.329 nan 8.300 nan 0.000 0.484 185 Y N 2.795 123.212 120.300 0.195 0.000 2.320 185 Y HA 0.403 4.954 4.550 0.000 0.000 0.334 185 Y C 0.061 176.123 175.900 0.270 0.000 1.055 185 Y CA -0.646 57.562 58.100 0.180 0.000 1.143 185 Y CB 0.985 39.498 38.460 0.088 0.000 1.193 185 Y HN 0.418 nan 8.280 nan 0.000 0.477 186 T N 7.470 121.641 114.554 -0.639 0.000 2.744 186 T HA 0.095 4.445 4.350 0.000 0.000 0.291 186 T C -0.964 173.378 174.700 -0.596 0.000 0.957 186 T CA -0.173 61.690 62.100 -0.395 0.000 1.002 186 T CB -0.285 68.456 68.868 -0.212 0.000 0.919 186 T HN 0.557 nan 8.240 nan 0.000 0.468 187 Y N 2.520 122.728 120.300 -0.153 0.000 2.811 187 Y HA 0.255 4.805 4.550 0.000 0.000 0.334 187 Y C 1.476 177.380 175.900 0.006 0.000 1.247 187 Y CA 1.766 59.921 58.100 0.092 0.000 1.526 187 Y CB 0.048 38.664 38.460 0.262 0.000 1.284 187 Y HN 0.951 nan 8.280 nan 0.000 0.586 188 G N 2.594 111.134 108.800 -0.434 0.000 2.241 188 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 188 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 188 G C 0.335 175.164 174.900 -0.119 0.000 0.998 188 G CA 0.344 45.292 45.100 -0.253 0.000 0.621 188 G HN 1.080 nan 8.290 nan 0.000 0.519 189 T N -0.613 113.865 114.554 -0.127 0.000 2.816 189 T HA 0.735 5.085 4.350 0.000 0.000 0.282 189 T C 0.961 175.699 174.700 0.062 0.000 0.993 189 T CA 0.587 62.650 62.100 -0.062 0.000 0.994 189 T CB 1.562 70.353 68.868 -0.129 0.000 1.025 189 T HN 1.850 nan 8.240 nan 0.000 0.529 190 A N 2.317 125.177 122.820 0.067 0.000 2.561 190 A HA 0.424 4.744 4.320 0.000 0.000 0.234 190 A C -1.910 175.788 177.584 0.189 0.000 1.055 190 A CA -1.044 51.045 52.037 0.088 0.000 0.756 190 A CB -1.159 17.875 19.000 0.057 0.000 0.986 190 A HN 0.780 nan 8.150 nan 0.000 0.505 191 P HA 0.251 nan 4.420 nan 0.000 0.265 191 P C 0.006 177.385 177.300 0.131 0.000 1.193 191 P CA 0.437 63.578 63.100 0.070 0.000 0.765 191 P CB 0.351 32.028 31.700 -0.038 0.000 0.823 192 A N 4.044 126.949 122.820 0.141 0.000 2.483 192 A HA 0.297 4.617 4.320 0.000 0.000 0.238 192 A C 0.489 178.251 177.584 0.297 0.000 1.070 192 A CA 0.253 52.441 52.037 0.252 0.000 0.770 192 A CB -0.232 18.897 19.000 0.216 0.000 1.008 192 A HN 0.663 nan 8.150 nan 0.000 0.497 193 R N 1.222 121.872 120.500 0.251 0.000 2.548 193 R HA 0.621 4.961 4.340 0.000 0.000 0.280 193 R C -1.396 175.016 176.300 0.187 0.000 1.061 193 R CA -0.514 55.708 56.100 0.203 0.000 0.915 193 R CB 1.151 31.512 30.300 0.102 0.000 1.210 193 R HN 0.924 nan 8.270 nan 0.000 0.442 194 I N -0.745 119.938 120.570 0.190 0.000 2.969 194 I HA 0.614 4.784 4.170 0.000 0.000 0.307 194 I C -0.841 175.333 176.117 0.095 0.000 1.149 194 I CA -0.886 60.501 61.300 0.146 0.000 1.008 194 I CB 2.668 40.770 38.000 0.171 0.000 1.232 194 I HN 0.335 nan 8.210 nan 0.000 0.435 195 S N 2.081 117.830 115.700 0.082 0.000 2.501 195 S HA 0.765 5.235 4.470 0.000 0.000 0.301 195 S C -0.583 174.056 174.600 0.065 0.000 1.096 195 S CA -0.610 57.633 58.200 0.072 0.000 1.063 195 S CB 2.076 65.326 63.200 0.084 0.000 1.042 195 S HN 0.447 nan 8.310 nan 0.000 0.494 196 V N 4.594 124.544 119.914 0.061 0.000 2.604 196 V HA 0.473 4.593 4.120 0.000 0.000 0.305 196 V C -2.202 173.937 176.094 0.075 0.000 1.043 196 V CA -2.015 60.308 62.300 0.038 0.000 0.888 196 V CB 1.798 33.610 31.823 -0.019 0.000 0.995 196 V HN 0.650 nan 8.190 nan 0.000 0.429 197 P HA 0.064 nan 4.420 nan 0.000 0.274 197 P C -0.827 176.523 177.300 0.084 0.000 1.260 197 P CA -0.324 62.831 63.100 0.090 0.000 0.793 197 P CB 0.350 32.088 31.700 0.063 0.000 1.048 198 Y N 1.389 121.685 120.300 -0.007 0.000 2.697 198 Y HA 0.149 4.699 4.550 0.000 0.000 0.349 198 Y C 0.959 176.816 175.900 -0.073 0.000 1.120 198 Y CA -0.218 57.819 58.100 -0.104 0.000 1.468 198 Y CB -0.431 37.920 38.460 -0.183 0.000 1.182 198 Y HN 0.085 nan 8.280 nan 0.000 0.525 199 V N 3.653 123.248 119.914 -0.531 0.000 3.514 199 V HA 0.423 4.543 4.120 0.000 0.000 0.301 199 V C 1.054 176.933 176.094 -0.358 0.000 1.346 199 V CA 0.121 62.217 62.300 -0.340 0.000 1.156 199 V CB -0.876 30.898 31.823 -0.081 0.000 1.029 199 V HN 0.878 nan 8.190 nan 0.000 0.428 200 G N 1.320 109.590 108.800 -0.885 0.000 2.441 200 G HA2 0.355 4.315 3.960 0.000 0.000 0.243 200 G HA3 0.355 4.315 3.960 0.000 0.000 0.243 200 G C 0.693 175.477 174.900 -0.193 0.000 1.281 200 G CA 0.035 44.899 45.100 -0.394 0.000 0.854 200 G HN 0.763 nan 8.290 nan 0.000 0.560 201 I N -0.419 120.125 120.570 -0.044 0.000 3.564 201 I HA 0.228 4.398 4.170 0.000 0.000 0.294 201 I C 0.745 176.850 176.117 -0.020 0.000 1.289 201 I CA -0.056 61.221 61.300 -0.038 0.000 1.325 201 I CB -0.060 37.913 38.000 -0.046 0.000 1.039 201 I HN 0.128 nan 8.210 nan 0.000 0.474 202 S N 0.851 116.556 115.700 0.008 0.000 2.704 202 S HA 0.335 4.805 4.470 0.000 0.000 0.305 202 S C 0.566 175.189 174.600 0.038 0.000 1.107 202 S CA -0.600 57.606 58.200 0.010 0.000 0.993 202 S CB 1.743 64.956 63.200 0.023 0.000 1.110 202 S HN 0.298 nan 8.310 nan 0.000 0.534 203 N N 0.860 119.524 118.700 -0.059 0.000 2.459 203 N HA 0.215 4.955 4.740 0.000 0.000 0.181 203 N C -0.026 175.335 175.510 -0.249 0.000 1.046 203 N CA 0.651 53.628 53.050 -0.122 0.000 0.904 203 N CB 0.135 38.495 38.487 -0.211 0.000 0.964 203 N HN 0.555 nan 8.380 nan 0.000 0.444 204 A N -0.693 122.006 122.820 -0.202 0.000 2.572 204 A HA 0.504 4.824 4.320 0.000 0.000 0.295 204 A C -1.632 175.991 177.584 0.065 0.000 1.072 204 A CA -0.711 51.189 52.037 -0.229 0.000 0.691 204 A CB 0.580 19.370 19.000 -0.350 0.000 1.291 204 A HN 0.038 nan 8.150 nan 0.000 0.404 205 Y N 1.074 121.527 120.300 0.254 0.000 2.465 205 Y HA 0.285 4.835 4.550 0.000 0.000 0.331 205 Y C 1.118 177.197 175.900 0.298 0.000 1.102 205 Y CA 0.121 58.395 58.100 0.291 0.000 1.358 205 Y CB 0.802 39.445 38.460 0.305 0.000 1.213 205 Y HN 0.466 nan 8.280 nan 0.000 0.525 206 S N 3.684 119.670 115.700 0.477 0.000 2.405 206 S HA 0.075 4.545 4.470 0.000 0.000 0.291 206 S C 0.803 175.623 174.600 0.367 0.000 1.137 206 S CA -0.489 57.977 58.200 0.443 0.000 1.061 206 S CB -0.297 63.136 63.200 0.389 0.000 1.001 206 S HN 0.737 nan 8.310 nan 0.000 0.507 207 H N 2.134 121.344 119.070 0.234 0.000 2.524 207 H HA 0.095 4.651 4.556 0.000 0.000 0.282 207 H C -0.513 174.454 175.328 -0.601 0.000 1.016 207 H CA 0.502 56.522 56.048 -0.046 0.000 1.270 207 H CB 0.234 29.981 29.762 -0.026 0.000 1.394 207 H HN 0.423 nan 8.280 nan 0.000 0.568 208 F N -0.405 119.680 119.950 0.224 0.000 2.569 208 F HA 0.210 4.737 4.527 0.000 0.000 0.312 208 F C -0.982 174.915 175.800 0.162 0.000 1.109 208 F CA -1.224 56.855 58.000 0.131 0.000 0.919 208 F CB 1.642 40.674 39.000 0.053 0.000 1.211 208 F HN -0.116 nan 8.300 nan 0.000 0.446 209 Y N 2.708 123.062 120.300 0.091 0.000 2.594 209 Y HA 0.329 4.879 4.550 0.000 0.000 0.338 209 Y C -0.359 175.475 175.900 -0.110 0.000 1.019 209 Y CA -1.518 56.589 58.100 0.011 0.000 1.306 209 Y CB 0.539 38.972 38.460 -0.045 0.000 1.094 209 Y HN 0.572 nan 8.280 nan 0.000 0.534 210 D N 3.674 123.892 120.400 -0.304 0.000 2.597 210 D HA 0.426 5.066 4.640 0.000 0.000 0.228 210 D C 0.269 176.253 176.300 -0.527 0.000 1.120 210 D CA 1.272 55.073 54.000 -0.332 0.000 1.083 210 D CB -0.377 40.374 40.800 -0.080 0.000 1.116 210 D HN 0.846 nan 8.370 nan 0.000 0.487 211 G N 0.331 108.597 108.800 -0.889 0.000 2.428 211 G HA2 0.441 4.401 3.960 0.000 0.000 0.305 211 G HA3 0.441 4.401 3.960 0.000 0.000 0.305 211 G C -1.482 173.036 174.900 -0.638 0.000 1.260 211 G CA -0.826 43.849 45.100 -0.707 0.000 0.853 211 G HN 0.146 nan 8.290 nan 0.000 0.480 212 F N -0.296 119.699 119.950 0.075 0.000 2.611 212 F HA 0.554 5.081 4.527 0.000 0.000 0.324 212 F C 1.336 177.305 175.800 0.281 0.000 1.061 212 F CA -0.100 58.030 58.000 0.216 0.000 0.954 212 F CB 2.602 41.687 39.000 0.142 0.000 1.301 212 F HN 0.460 nan 8.300 nan 0.000 0.482 213 S N -0.663 115.260 115.700 0.372 0.000 2.556 213 S HA 0.293 4.763 4.470 0.000 0.000 0.216 213 S C 0.071 174.765 174.600 0.157 0.000 0.970 213 S CA -0.102 58.218 58.200 0.201 0.000 0.912 213 S CB -0.180 63.072 63.200 0.087 0.000 0.790 213 S HN 0.558 nan 8.310 nan 0.000 0.504 214 K N 0.970 121.484 120.400 0.190 0.000 2.501 214 K HA 0.521 4.841 4.320 0.000 0.000 0.252 214 K C -1.748 174.886 176.600 0.057 0.000 0.934 214 K CA -0.619 55.727 56.287 0.099 0.000 0.797 214 K CB 2.631 35.173 32.500 0.070 0.000 1.270 214 K HN 0.023 nan 8.250 nan 0.000 0.431 215 V N 4.513 124.443 119.914 0.026 0.000 2.383 215 V HA 0.284 4.404 4.120 0.000 0.000 0.275 215 V C -2.170 173.901 176.094 -0.039 0.000 1.036 215 V CA -1.812 60.481 62.300 -0.011 0.000 0.889 215 V CB 0.901 32.727 31.823 0.005 0.000 0.985 215 V HN 0.662 nan 8.190 nan 0.000 0.459 216 P HA 0.295 nan 4.420 nan 0.000 0.276 216 P C -0.744 176.527 177.300 -0.048 0.000 1.264 216 P CA -0.009 63.048 63.100 -0.071 0.000 0.769 216 P CB 0.425 32.061 31.700 -0.106 0.000 0.840 217 L N 4.165 125.369 121.223 -0.032 0.000 2.275 217 L HA 0.271 4.611 4.340 0.000 0.000 0.288 217 L C 1.708 178.564 176.870 -0.023 0.000 1.046 217 L CA -0.703 54.123 54.840 -0.023 0.000 0.805 217 L CB 1.004 43.054 42.059 -0.015 0.000 1.193 217 L HN 0.300 nan 8.230 nan 0.000 0.426 218 K N 1.050 121.437 120.400 -0.021 0.000 2.071 218 K HA -0.288 4.032 4.320 0.000 0.000 0.217 218 K C 1.547 178.138 176.600 -0.015 0.000 1.054 218 K CA 2.175 58.451 56.287 -0.019 0.000 0.937 218 K CB -0.121 32.370 32.500 -0.015 0.000 0.719 218 K HN 0.693 nan 8.250 nan 0.000 0.454 219 D N 0.925 121.317 120.400 -0.013 0.000 2.123 219 D HA -0.166 4.474 4.640 0.000 0.000 0.196 219 D C 0.816 177.109 176.300 -0.010 0.000 0.992 219 D CA 0.917 54.911 54.000 -0.010 0.000 0.833 219 D CB 0.086 40.881 40.800 -0.008 0.000 0.954 219 D HN 0.265 nan 8.370 nan 0.000 0.455 220 Q N 0.868 120.661 119.800 -0.012 0.000 2.354 220 Q HA 0.094 4.434 4.340 0.000 0.000 0.244 220 Q C -0.240 175.752 176.000 -0.013 0.000 0.969 220 Q CA -0.337 55.459 55.803 -0.012 0.000 0.885 220 Q CB 1.068 29.799 28.738 -0.012 0.000 1.241 220 Q HN 0.090 nan 8.270 nan 0.000 0.461 221 S N 2.004 117.697 115.700 -0.012 0.000 2.560 221 S HA 0.133 4.603 4.470 0.000 0.000 0.284 221 S C 1.130 175.721 174.600 -0.015 0.000 1.327 221 S CA 0.240 58.433 58.200 -0.012 0.000 1.055 221 S CB 0.876 64.071 63.200 -0.009 0.000 0.868 221 S HN 0.745 nan 8.310 nan 0.000 0.506 222 A N 4.957 127.767 122.820 -0.017 0.000 1.903 222 A HA -0.041 4.279 4.320 0.000 0.000 0.219 222 A C 2.512 180.086 177.584 -0.018 0.000 1.191 222 A CA 2.369 54.394 52.037 -0.021 0.000 0.638 222 A CB -1.768 17.220 19.000 -0.019 0.000 0.823 222 A HN 1.582 nan 8.150 nan 0.000 0.451 223 A N -1.181 121.632 122.820 -0.011 0.000 1.972 223 A HA -0.024 4.296 4.320 0.000 0.000 0.219 223 A C 2.172 179.752 177.584 -0.006 0.000 1.169 223 A CA 1.636 53.669 52.037 -0.006 0.000 0.635 223 A CB -0.510 18.488 19.000 -0.003 0.000 0.810 223 A HN 0.535 nan 8.150 nan 0.000 0.446 224 L N -0.761 120.457 121.223 -0.008 0.000 2.109 224 L HA 0.015 4.355 4.340 0.000 0.000 0.207 224 L C 2.292 179.157 176.870 -0.008 0.000 1.086 224 L CA 1.583 56.419 54.840 -0.007 0.000 0.760 224 L CB -0.261 41.794 42.059 -0.008 0.000 0.910 224 L HN 0.372 nan 8.230 nan 0.000 0.437 225 G N -1.912 106.878 108.800 -0.017 0.000 3.088 225 G HA2 -0.079 3.881 3.960 0.000 0.000 0.212 225 G HA3 -0.079 3.881 3.960 0.000 0.000 0.212 225 G C -0.061 174.820 174.900 -0.032 0.000 1.173 225 G CA -0.209 44.876 45.100 -0.025 0.000 0.779 225 G HN 0.214 nan 8.290 nan 0.000 0.540 226 D N 0.870 121.260 120.400 -0.017 0.000 2.255 226 D HA 0.521 5.161 4.640 0.000 0.000 0.249 226 D C 0.226 176.551 176.300 0.041 0.000 1.078 226 D CA 0.017 54.013 54.000 -0.007 0.000 0.896 226 D CB 1.438 42.238 40.800 0.001 0.000 1.194 226 D HN 0.203 nan 8.370 nan 0.000 0.429 227 S N 1.731 117.488 115.700 0.095 0.000 2.596 227 S HA 0.501 4.971 4.470 0.000 0.000 0.270 227 S C -0.707 174.077 174.600 0.307 0.000 1.155 227 S CA -1.040 57.269 58.200 0.182 0.000 0.827 227 S CB 0.443 63.776 63.200 0.221 0.000 1.130 227 S HN 0.353 nan 8.310 nan 0.000 0.467 228 L N 2.104 123.468 121.223 0.235 0.000 2.426 228 L HA 0.315 4.655 4.340 0.000 0.000 0.271 228 L C -0.216 176.774 176.870 0.199 0.000 1.169 228 L CA -0.692 54.278 54.840 0.216 0.000 0.836 228 L CB 0.193 42.307 42.059 0.092 0.000 1.112 228 L HN 0.793 nan 8.230 nan 0.000 0.465 229 Y N 2.155 122.449 120.300 -0.009 0.000 2.465 229 Y HA 0.341 4.891 4.550 0.000 0.000 0.331 229 Y C 1.082 176.825 175.900 -0.262 0.000 1.102 229 Y CA 0.403 58.249 58.100 -0.424 0.000 1.358 229 Y CB 0.734 39.035 38.460 -0.265 0.000 1.213 229 Y HN 0.772 nan 8.280 nan 0.000 0.525 230 G N 3.410 111.628 108.800 -0.970 0.000 2.179 230 G HA2 -0.189 3.771 3.960 0.000 0.000 0.260 230 G HA3 -0.189 3.771 3.960 0.000 0.000 0.260 230 G C -0.061 174.774 174.900 -0.108 0.000 0.977 230 G CA 0.043 44.777 45.100 -0.610 0.000 0.641 230 G HN 1.319 nan 8.290 nan 0.000 0.533 231 A N -0.254 122.524 122.820 -0.070 0.000 2.276 231 A HA 0.976 5.296 4.320 0.000 0.000 0.316 231 A C 0.857 178.399 177.584 -0.071 0.000 1.229 231 A CA 0.710 52.712 52.037 -0.059 0.000 0.851 231 A CB 1.210 20.175 19.000 -0.058 0.000 1.165 231 A HN 1.657 nan 8.150 nan 0.000 0.513 232 A N 1.938 124.610 122.820 -0.248 0.000 3.129 232 A HA 0.502 4.822 4.320 0.000 0.000 0.200 232 A C 1.010 178.453 177.584 -0.235 0.000 1.924 232 A CA 0.526 52.336 52.037 -0.378 0.000 0.781 232 A CB -0.754 17.886 19.000 -0.599 0.000 1.283 232 A HN 0.798 nan 8.150 nan 0.000 0.467 233 S N 0.812 116.356 115.700 -0.260 0.000 2.481 233 S HA 0.286 4.756 4.470 0.000 0.000 0.276 233 S C 1.201 175.681 174.600 -0.198 0.000 1.247 233 S CA -0.277 57.793 58.200 -0.216 0.000 1.053 233 S CB 0.588 63.634 63.200 -0.258 0.000 0.925 233 S HN 0.418 nan 8.310 nan 0.000 0.491 234 L N 2.025 123.164 121.223 -0.140 0.000 2.123 234 L HA -0.208 4.132 4.340 0.000 0.000 0.217 234 L C 1.303 178.081 176.870 -0.153 0.000 1.081 234 L CA 1.158 55.925 54.840 -0.122 0.000 0.772 234 L CB -0.283 41.724 42.059 -0.086 0.000 0.890 234 L HN 0.554 nan 8.230 nan 0.000 0.437 235 N N -0.547 118.044 118.700 -0.181 0.000 2.790 235 N HA 0.063 4.803 4.740 0.000 0.000 0.256 235 N C 0.214 175.541 175.510 -0.305 0.000 1.409 235 N CA -0.236 52.689 53.050 -0.208 0.000 0.799 235 N CB 0.399 38.792 38.487 -0.157 0.000 1.170 235 N HN -0.051 nan 8.380 nan 0.000 0.507 236 D N 0.598 120.722 120.400 -0.459 0.000 2.160 236 D HA -0.195 4.445 4.640 0.000 0.000 0.189 236 D C 0.411 176.107 176.300 -1.007 0.000 1.003 236 D CA 1.910 55.384 54.000 -0.876 0.000 0.846 236 D CB 0.084 40.072 40.800 -1.353 0.000 0.949 236 D HN 0.537 nan 8.370 nan 0.000 0.446 237 F N -1.152 118.729 119.950 -0.115 0.000 2.772 237 F HA 0.436 4.963 4.527 0.000 0.000 0.316 237 F C 1.315 177.128 175.800 0.021 0.000 1.114 237 F CA 0.137 58.106 58.000 -0.051 0.000 1.191 237 F CB 0.710 39.653 39.000 -0.096 0.000 1.065 237 F HN 0.085 nan 8.300 nan 0.000 0.534 238 G N 1.865 110.680 108.800 0.024 0.000 2.693 238 G HA2 -0.159 3.801 3.960 0.000 0.000 0.226 238 G HA3 -0.159 3.801 3.960 0.000 0.000 0.226 238 G C -0.782 174.112 174.900 -0.011 0.000 1.354 238 G CA -0.391 44.695 45.100 -0.023 0.000 0.873 238 G HN 0.511 nan 8.290 nan 0.000 0.562 239 I N -2.854 117.703 120.570 -0.021 0.000 2.892 239 I HA 0.830 5.000 4.170 0.000 0.000 0.306 239 I C -0.091 176.118 176.117 0.154 0.000 1.078 239 I CA -1.432 59.870 61.300 0.004 0.000 1.032 239 I CB 2.018 40.004 38.000 -0.022 0.000 1.229 239 I HN 0.652 nan 8.210 nan 0.000 0.435 240 L N 3.950 125.312 121.223 0.233 0.000 2.289 240 L HA 0.801 5.141 4.340 0.000 0.000 0.285 240 L C 0.020 177.052 176.870 0.271 0.000 1.049 240 L CA -0.755 54.276 54.840 0.318 0.000 0.804 240 L CB 1.604 43.942 42.059 0.465 0.000 1.195 240 L HN 0.912 nan 8.230 nan 0.000 0.428 241 A N 4.320 127.269 122.820 0.214 0.000 2.304 241 A HA 0.724 5.044 4.320 0.000 0.000 0.314 241 A C -0.766 177.082 177.584 0.440 0.000 1.187 241 A CA -0.446 51.764 52.037 0.288 0.000 0.810 241 A CB 1.319 20.334 19.000 0.024 0.000 1.183 241 A HN 0.410 nan 8.150 nan 0.000 0.487 242 V N 3.573 123.779 119.914 0.486 0.000 2.555 242 V HA 0.757 4.877 4.120 0.000 0.000 0.302 242 V C 0.102 176.400 176.094 0.341 0.000 1.038 242 V CA -0.605 61.917 62.300 0.369 0.000 0.887 242 V CB 1.655 33.615 31.823 0.228 0.000 0.991 242 V HN 1.116 nan 8.190 nan 0.000 0.434 243 R N 2.435 122.995 120.500 0.099 0.000 2.808 243 R HA 0.826 5.166 4.340 0.000 0.000 0.272 243 R C -1.859 174.403 176.300 -0.063 0.000 0.995 243 R CA -0.878 55.184 56.100 -0.064 0.000 0.917 243 R CB 1.929 31.901 30.300 -0.547 0.000 1.217 243 R HN 0.294 nan 8.270 nan 0.000 0.471 244 V N 2.849 122.677 119.914 -0.143 0.000 2.408 244 V HA 0.046 4.166 4.120 0.000 0.000 0.267 244 V C 1.260 177.223 176.094 -0.217 0.000 1.047 244 V CA -0.333 61.773 62.300 -0.323 0.000 0.937 244 V CB 1.389 32.961 31.823 -0.418 0.000 0.999 244 V HN 0.738 nan 8.190 nan 0.000 0.472 245 V N 4.317 124.158 119.914 -0.122 0.000 2.626 245 V HA -0.111 4.009 4.120 0.000 0.000 0.252 245 V C 1.072 177.208 176.094 0.070 0.000 1.067 245 V CA 0.846 63.181 62.300 0.059 0.000 1.081 245 V CB -0.797 31.098 31.823 0.120 0.000 0.686 245 V HN 0.942 nan 8.190 nan 0.000 0.468 246 N N 1.281 119.919 118.700 -0.103 0.000 2.407 246 N HA 0.051 4.792 4.740 0.000 0.000 0.250 246 N C -0.335 175.064 175.510 -0.185 0.000 1.236 246 N CA 0.194 53.177 53.050 -0.112 0.000 0.879 246 N CB 0.007 38.393 38.487 -0.168 0.000 1.088 246 N HN 0.243 nan 8.380 nan 0.000 0.450 247 D N 0.733 121.103 120.400 -0.050 0.000 2.382 247 D HA 0.020 4.660 4.640 0.000 0.000 0.240 247 D C -0.091 176.115 176.300 -0.157 0.000 1.146 247 D CA 0.020 53.992 54.000 -0.045 0.000 0.897 247 D CB 0.144 41.025 40.800 0.135 0.000 1.197 247 D HN 0.422 nan 8.370 nan 0.000 0.432 248 H N 0.659 119.597 119.070 -0.220 0.000 3.223 248 H HA -0.067 4.489 4.556 0.000 0.000 0.287 248 H C 0.319 175.585 175.328 -0.103 0.000 0.910 248 H CA 0.665 56.603 56.048 -0.184 0.000 1.406 248 H CB -0.201 29.486 29.762 -0.124 0.000 1.377 248 H HN 0.218 nan 8.280 nan 0.000 0.556 249 N N 4.034 122.730 118.700 -0.006 0.000 2.405 249 N HA 0.209 4.949 4.740 0.000 0.000 0.299 249 N C -1.710 173.805 175.510 0.008 0.000 1.075 249 N CA -2.055 50.993 53.050 -0.003 0.000 0.884 249 N CB 1.448 39.919 38.487 -0.027 0.000 1.194 249 N HN 0.166 nan 8.380 nan 0.000 0.491 250 P HA -0.082 nan 4.420 nan 0.000 0.216 250 P C -0.345 176.944 177.300 -0.019 0.000 1.150 250 P CA 1.231 64.324 63.100 -0.013 0.000 0.837 250 P CB -0.038 31.646 31.700 -0.027 0.000 0.786 251 T N 1.562 116.105 114.554 -0.019 0.000 2.743 251 T HA 0.179 4.529 4.350 0.000 0.000 0.293 251 T C 0.164 174.897 174.700 0.055 0.000 0.945 251 T CA -0.489 61.609 62.100 -0.003 0.000 1.030 251 T CB 0.667 69.516 68.868 -0.032 0.000 0.912 251 T HN -0.004 nan 8.240 nan 0.000 0.483 252 K N 3.362 123.793 120.400 0.052 0.000 2.368 252 K HA 0.330 4.650 4.320 0.000 0.000 0.282 252 K C -0.898 175.756 176.600 0.090 0.000 1.035 252 K CA -0.338 55.976 56.287 0.044 0.000 0.973 252 K CB 0.371 32.884 32.500 0.022 0.000 0.957 252 K HN 0.307 nan 8.250 nan 0.000 0.474 253 V N 4.049 123.963 119.914 -0.000 0.000 2.495 253 V HA 0.264 4.385 4.120 0.000 0.000 0.298 253 V C -0.394 175.646 176.094 -0.089 0.000 1.031 253 V CA -0.784 61.467 62.300 -0.082 0.000 0.871 253 V CB 1.934 33.641 31.823 -0.193 0.000 0.988 253 V HN 0.904 nan 8.190 nan 0.000 0.432 254 T N 3.292 117.800 114.554 -0.077 0.000 2.859 254 T HA 0.638 4.988 4.350 0.000 0.000 0.281 254 T C -0.260 174.422 174.700 -0.030 0.000 1.005 254 T CA -0.486 61.588 62.100 -0.042 0.000 1.025 254 T CB 1.454 70.310 68.868 -0.019 0.000 0.977 254 T HN 0.678 nan 8.240 nan 0.000 0.458 255 S N 2.036 117.751 115.700 0.025 0.000 2.549 255 S HA 0.566 5.036 4.470 0.000 0.000 0.280 255 S C -0.829 173.799 174.600 0.047 0.000 1.109 255 S CA -1.090 57.153 58.200 0.073 0.000 0.905 255 S CB 1.870 65.219 63.200 0.249 0.000 1.081 255 S HN 0.515 nan 8.310 nan 0.000 0.477 256 K N 1.289 121.696 120.400 0.012 0.000 2.270 256 K HA 0.583 4.904 4.320 0.000 0.000 0.255 256 K C -1.429 175.127 176.600 -0.073 0.000 0.936 256 K CA -0.643 55.629 56.287 -0.025 0.000 0.809 256 K CB 1.423 33.907 32.500 -0.026 0.000 1.131 256 K HN 0.384 nan 8.250 nan 0.000 0.427 257 I N 3.203 123.723 120.570 -0.085 0.000 2.359 257 I HA 0.272 4.442 4.170 0.000 0.000 0.284 257 I C -0.185 175.864 176.117 -0.112 0.000 1.018 257 I CA -0.324 60.913 61.300 -0.104 0.000 1.173 257 I CB 1.241 39.197 38.000 -0.073 0.000 1.326 257 I HN 0.281 nan 8.210 nan 0.000 0.462 258 R N 4.623 125.061 120.500 -0.104 0.000 2.221 258 R HA 0.590 4.930 4.340 0.000 0.000 0.327 258 R C -0.917 175.201 176.300 -0.305 0.000 1.033 258 R CA -0.557 55.416 56.100 -0.212 0.000 0.887 258 R CB 1.259 31.508 30.300 -0.085 0.000 1.057 258 R HN 0.335 nan 8.270 nan 0.000 0.455 259 V N 5.333 124.923 119.914 -0.540 0.000 2.350 259 V HA 0.228 4.348 4.120 0.000 0.000 0.276 259 V C -0.745 174.885 176.094 -0.774 0.000 1.028 259 V CA -0.637 61.310 62.300 -0.589 0.000 0.860 259 V CB 0.588 32.091 31.823 -0.534 0.000 0.990 259 V HN 0.592 nan 8.190 nan 0.000 0.453 260 Y N 4.940 125.023 120.300 -0.360 0.000 2.328 260 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 260 Y C -0.007 175.746 175.900 -0.244 0.000 1.008 260 Y CA -0.493 57.454 58.100 -0.254 0.000 1.129 260 Y CB 1.639 39.971 38.460 -0.213 0.000 1.185 260 Y HN 0.507 nan 8.280 nan 0.000 0.476 261 L N 4.936 126.113 121.223 -0.077 0.000 2.313 261 L HA 0.565 4.905 4.340 0.000 0.000 0.283 261 L C -0.939 175.892 176.870 -0.064 0.000 1.013 261 L CA -0.709 54.087 54.840 -0.073 0.000 0.816 261 L CB 1.102 43.133 42.059 -0.047 0.000 1.236 261 L HN 0.594 nan 8.230 nan 0.000 0.419 262 K N 6.684 127.037 120.400 -0.079 0.000 2.463 262 K HA 0.544 4.864 4.320 0.000 0.000 0.255 262 K C -2.635 173.867 176.600 -0.163 0.000 0.942 262 K CA -1.887 54.338 56.287 -0.104 0.000 0.814 262 K CB 1.956 34.410 32.500 -0.077 0.000 1.122 262 K HN 0.222 nan 8.250 nan 0.000 0.425 263 P HA 0.073 nan 4.420 nan 0.000 0.273 263 P C -1.380 175.773 177.300 -0.244 0.000 1.428 263 P CA -0.157 62.628 63.100 -0.525 0.000 0.995 263 P CB 0.123 31.119 31.700 -1.173 0.000 1.286 264 K N 1.544 121.861 120.400 -0.140 0.000 2.095 264 K HA 0.370 4.690 4.320 0.000 0.000 0.252 264 K C -0.278 176.205 176.600 -0.195 0.000 0.977 264 K CA -0.844 55.294 56.287 -0.248 0.000 0.900 264 K CB 0.385 32.612 32.500 -0.456 0.000 1.060 264 K HN 0.363 nan 8.250 nan 0.000 0.449 265 H N -0.989 118.119 119.070 0.063 0.000 2.791 265 H HA -0.177 4.379 4.556 0.000 0.000 0.302 265 H C -0.323 175.045 175.328 0.066 0.000 1.198 265 H CA 0.397 56.480 56.048 0.058 0.000 1.145 265 H CB -1.530 28.272 29.762 0.067 0.000 1.385 265 H HN 0.582 nan 8.280 nan 0.000 0.409 266 I N 1.085 121.723 120.570 0.113 0.000 2.519 266 I HA 0.247 4.417 4.170 0.000 0.000 0.287 266 I C 0.318 176.405 176.117 -0.050 0.000 1.047 266 I CA -0.181 61.162 61.300 0.072 0.000 1.381 266 I CB 0.375 38.351 38.000 -0.040 0.000 1.417 266 I HN 0.237 nan 8.210 nan 0.000 0.540 267 R N 6.280 126.711 120.500 -0.115 0.000 2.628 267 R HA 0.645 4.985 4.340 0.000 0.000 0.288 267 R C -1.448 174.519 176.300 -0.554 0.000 0.980 267 R CA -0.771 55.086 56.100 -0.405 0.000 0.891 267 R CB 2.307 32.297 30.300 -0.517 0.000 1.188 267 R HN 0.510 nan 8.270 nan 0.000 0.450 268 V N -1.426 118.012 119.914 -0.792 0.000 2.876 268 V HA 0.718 4.838 4.120 0.000 0.000 0.312 268 V C -0.940 174.794 176.094 -0.600 0.000 1.085 268 V CA -0.938 61.005 62.300 -0.595 0.000 0.945 268 V CB 2.371 33.633 31.823 -0.934 0.000 1.017 268 V HN 0.685 nan 8.190 nan 0.000 0.428 269 W N 0.133 121.483 121.300 0.084 0.000 2.962 269 W HA 0.553 5.213 4.660 0.000 0.000 0.341 269 W C -0.552 176.156 176.519 0.315 0.000 1.155 269 W CA -0.774 56.693 57.345 0.202 0.000 1.165 269 W CB 1.879 31.486 29.460 0.244 0.000 1.435 269 W HN 1.112 nan 8.180 nan 0.000 0.546 270 C N 2.578 122.184 119.300 0.509 0.000 2.329 270 C HA -0.169 4.291 4.460 0.000 0.000 0.248 270 C C -1.902 173.277 174.990 0.316 0.000 1.015 270 C CA -1.203 58.024 59.018 0.348 0.000 2.869 270 C CB -2.571 25.331 27.740 0.269 0.000 1.688 270 C HN 0.120 nan 8.230 nan 0.000 0.347 271 P HA 0.361 nan 4.420 nan 0.000 0.267 271 P C 0.112 177.438 177.300 0.042 0.000 1.200 271 P CA 0.734 63.934 63.100 0.167 0.000 0.772 271 P CB 0.560 32.346 31.700 0.143 0.000 0.855 272 R N 1.856 122.328 120.500 -0.048 0.000 2.771 272 R HA 0.482 4.822 4.340 0.000 0.000 0.274 272 R C -2.537 173.678 176.300 -0.142 0.000 0.987 272 R CA -2.197 53.846 56.100 -0.094 0.000 0.908 272 R CB 1.150 31.373 30.300 -0.128 0.000 1.213 272 R HN 0.309 nan 8.270 nan 0.000 0.468 273 P HA 0.046 nan 4.420 nan 0.000 0.265 273 P C -2.344 174.765 177.300 -0.320 0.000 1.193 273 P CA -0.862 62.127 63.100 -0.186 0.000 0.765 273 P CB -0.264 31.360 31.700 -0.126 0.000 0.823 274 P HA 0.147 nan 4.420 nan 0.000 0.270 274 P C -0.050 177.069 177.300 -0.301 0.000 1.223 274 P CA -0.305 62.425 63.100 -0.615 0.000 0.785 274 P CB 0.432 31.703 31.700 -0.714 0.000 0.923 275 R N 1.604 121.956 120.500 -0.247 0.000 2.458 275 R HA 0.249 4.590 4.340 0.000 0.000 0.303 275 R C 0.880 177.055 176.300 -0.208 0.000 1.013 275 R CA 0.623 56.585 56.100 -0.230 0.000 1.026 275 R CB -0.679 29.372 30.300 -0.414 0.000 0.948 275 R HN 0.556 nan 8.270 nan 0.000 0.417 276 A N 4.282 127.006 122.820 -0.160 0.000 2.115 276 A HA 0.190 4.510 4.320 0.000 0.000 0.211 276 A C 0.165 177.678 177.584 -0.118 0.000 1.169 276 A CA 0.576 52.538 52.037 -0.124 0.000 0.787 276 A CB 0.145 19.084 19.000 -0.102 0.000 0.858 276 A HN 0.534 nan 8.150 nan 0.000 0.474 277 V N -3.810 116.027 119.914 -0.129 0.000 2.919 277 V HA 0.859 4.979 4.120 0.000 0.000 0.316 277 V C 0.316 176.339 176.094 -0.119 0.000 1.077 277 V CA -1.170 61.070 62.300 -0.100 0.000 0.977 277 V CB 0.844 32.620 31.823 -0.080 0.000 1.039 277 V HN 0.656 nan 8.190 nan 0.000 0.441 278 A N 1.652 124.440 122.820 -0.054 0.000 2.565 278 A HA 0.357 4.677 4.320 0.000 0.000 0.237 278 A C -0.292 177.322 177.584 0.050 0.000 1.053 278 A CA 0.184 52.214 52.037 -0.012 0.000 0.755 278 A CB -0.689 18.346 19.000 0.058 0.000 0.980 278 A HN 0.829 nan 8.150 nan 0.000 0.506 279 Y N 0.456 120.836 120.300 0.134 0.000 2.610 279 Y HA 0.182 4.732 4.550 0.000 0.000 0.332 279 Y C 0.128 176.162 175.900 0.225 0.000 1.201 279 Y CA 1.448 59.644 58.100 0.160 0.000 1.465 279 Y CB 0.236 38.766 38.460 0.116 0.000 1.283 279 Y HN 0.578 nan 8.280 nan 0.000 0.563 280 Y N 2.707 123.160 120.300 0.255 0.000 2.705 280 Y HA 0.557 5.107 4.550 0.000 0.000 0.355 280 Y C 0.104 176.079 175.900 0.124 0.000 1.039 280 Y CA -0.255 57.939 58.100 0.157 0.000 1.233 280 Y CB 0.411 38.949 38.460 0.131 0.000 1.103 280 Y HN 0.841 nan 8.280 nan 0.000 0.624 281 G N 5.074 113.798 108.800 -0.127 0.000 2.685 281 G HA2 -0.203 3.757 3.960 0.000 0.000 0.387 281 G HA3 -0.203 3.757 3.960 0.000 0.000 0.387 281 G C -2.169 172.679 174.900 -0.088 0.000 1.324 281 G CA -0.488 44.497 45.100 -0.192 0.000 0.878 281 G HN 0.336 nan 8.290 nan 0.000 0.527 282 P HA 0.192 nan 4.420 nan 0.000 0.233 282 P C 1.330 178.592 177.300 -0.064 0.000 1.167 282 P CA 1.885 64.924 63.100 -0.101 0.000 0.770 282 P CB 0.002 31.632 31.700 -0.116 0.000 0.837 283 G N 0.024 108.812 108.800 -0.021 0.000 2.702 283 G HA2 0.338 4.298 3.960 0.000 0.000 0.254 283 G HA3 0.338 4.298 3.960 0.000 0.000 0.254 283 G C 0.623 175.609 174.900 0.142 0.000 1.380 283 G CA -0.004 45.118 45.100 0.035 0.000 1.042 283 G HN -0.015 nan 8.290 nan 0.000 0.557 284 V N -1.784 118.238 119.914 0.180 0.000 3.646 284 V HA 0.190 4.310 4.120 0.000 0.000 0.277 284 V C -0.185 175.995 176.094 0.143 0.000 1.274 284 V CA -0.285 62.154 62.300 0.231 0.000 1.164 284 V CB -0.964 31.006 31.823 0.245 0.000 0.926 284 V HN 0.318 nan 8.190 nan 0.000 0.442 285 D N 2.430 122.895 120.400 0.107 0.000 2.455 285 D HA 0.216 4.856 4.640 0.000 0.000 0.241 285 D C -0.402 176.034 176.300 0.227 0.000 1.138 285 D CA 0.552 54.581 54.000 0.050 0.000 0.877 285 D CB 0.710 41.611 40.800 0.169 0.000 1.187 285 D HN 0.650 nan 8.370 nan 0.000 0.451 286 Y N -0.914 119.529 120.300 0.238 0.000 2.487 286 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 286 Y C 0.082 175.942 175.900 -0.066 0.000 1.076 286 Y CA -1.428 56.745 58.100 0.120 0.000 1.115 286 Y CB 1.183 39.669 38.460 0.042 0.000 1.235 286 Y HN 0.076 nan 8.280 nan 0.000 0.468 287 K N 1.755 122.146 120.400 -0.016 0.000 2.164 287 K HA 0.220 4.540 4.320 0.000 0.000 0.258 287 K C -1.009 175.530 176.600 -0.102 0.000 0.951 287 K CA -0.751 55.352 56.287 -0.307 0.000 0.844 287 K CB 1.278 33.352 32.500 -0.709 0.000 1.099 287 K HN 0.905 nan 8.250 nan 0.000 0.435 288 D N 1.750 122.096 120.400 -0.090 0.000 2.506 288 D HA 0.063 4.703 4.640 0.000 0.000 0.234 288 D C 1.050 177.314 176.300 -0.060 0.000 1.143 288 D CA 2.311 56.280 54.000 -0.052 0.000 0.871 288 D CB 0.427 41.203 40.800 -0.039 0.000 1.190 288 D HN 0.803 nan 8.370 nan 0.000 0.459 289 G N 2.108 110.879 108.800 -0.048 0.000 2.225 289 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 289 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 289 G C 0.893 175.767 174.900 -0.043 0.000 0.988 289 G CA 1.032 46.107 45.100 -0.042 0.000 0.625 289 G HN 0.847 nan 8.290 nan 0.000 0.527 290 T N -1.272 113.251 114.554 -0.051 0.000 3.085 290 T HA 0.552 4.902 4.350 0.000 0.000 0.264 290 T C 1.775 176.434 174.700 -0.069 0.000 1.019 290 T CA 0.478 62.551 62.100 -0.045 0.000 0.910 290 T CB -0.026 68.827 68.868 -0.025 0.000 1.059 290 T HN 0.345 nan 8.240 nan 0.000 0.542 291 L N 2.245 123.410 121.223 -0.098 0.000 2.629 291 L HA 0.256 4.596 4.340 0.000 0.000 0.230 291 L C 0.962 177.757 176.870 -0.125 0.000 1.151 291 L CA 0.149 54.898 54.840 -0.152 0.000 0.924 291 L CB -0.427 41.501 42.059 -0.218 0.000 1.137 291 L HN 0.423 nan 8.230 nan 0.000 0.457 292 T N -4.101 110.401 114.554 -0.086 0.000 3.390 292 T HA 0.329 4.679 4.350 0.000 0.000 0.315 292 T C -1.474 173.191 174.700 -0.058 0.000 1.799 292 T CA -1.190 60.867 62.100 -0.071 0.000 1.553 292 T CB 0.681 69.514 68.868 -0.057 0.000 1.002 292 T HN -0.067 nan 8.240 nan 0.000 0.715 293 P HA 0.122 nan 4.420 nan 0.000 0.215 293 P C 0.318 177.595 177.300 -0.040 0.000 1.157 293 P CA 0.211 63.281 63.100 -0.051 0.000 0.859 293 P CB 0.037 31.702 31.700 -0.059 0.000 0.786 294 L N 0.828 122.026 121.223 -0.041 0.000 2.456 294 L HA 0.105 4.445 4.340 0.000 0.000 0.272 294 L C 1.140 177.993 176.870 -0.028 0.000 1.189 294 L CA 0.259 55.079 54.840 -0.032 0.000 0.846 294 L CB 0.059 42.097 42.059 -0.034 0.000 1.111 294 L HN 0.055 nan 8.230 nan 0.000 0.475 295 S N 0.313 116.000 115.700 -0.022 0.000 2.713 295 S HA 0.530 5.000 4.470 0.000 0.000 0.283 295 S C -0.019 174.570 174.600 -0.018 0.000 1.161 295 S CA -0.919 57.270 58.200 -0.019 0.000 0.999 295 S CB 1.007 64.199 63.200 -0.014 0.000 1.039 295 S HN 0.557 nan 8.310 nan 0.000 0.548 296 T N 1.911 116.455 114.554 -0.017 0.000 2.888 296 T HA 0.438 4.789 4.350 0.000 0.000 0.301 296 T C -0.167 174.525 174.700 -0.015 0.000 1.001 296 T CA 0.035 62.125 62.100 -0.017 0.000 1.147 296 T CB -0.008 68.850 68.868 -0.015 0.000 0.931 296 T HN 0.668 nan 8.240 nan 0.000 0.541 297 K N 2.504 122.893 120.400 -0.018 0.000 2.571 297 K HA 0.334 4.654 4.320 0.000 0.000 0.252 297 K C -1.897 174.687 176.600 -0.028 0.000 0.956 297 K CA -0.560 55.716 56.287 -0.019 0.000 0.822 297 K CB 1.272 33.763 32.500 -0.016 0.000 1.286 297 K HN 0.380 nan 8.250 nan 0.000 0.439 298 D N 3.294 123.674 120.400 -0.033 0.000 2.302 298 D HA 0.087 4.727 4.640 0.000 0.000 0.248 298 D C 1.121 177.383 176.300 -0.062 0.000 1.094 298 D CA -0.303 53.671 54.000 -0.044 0.000 0.897 298 D CB 1.048 41.822 40.800 -0.043 0.000 1.200 298 D HN 0.448 nan 8.370 nan 0.000 0.429 299 L N 2.472 123.658 121.223 -0.061 0.000 2.103 299 L HA -0.199 4.142 4.340 0.000 0.000 0.215 299 L C 1.667 178.468 176.870 -0.115 0.000 1.080 299 L CA 2.018 56.814 54.840 -0.074 0.000 0.764 299 L CB -0.758 41.266 42.059 -0.058 0.000 0.890 299 L HN 0.671 nan 8.230 nan 0.000 0.435 300 T N -4.762 109.715 114.554 -0.127 0.000 3.243 300 T HA 0.239 4.589 4.350 0.000 0.000 0.264 300 T C 0.379 174.932 174.700 -0.245 0.000 1.000 300 T CA -0.250 61.735 62.100 -0.192 0.000 0.901 300 T CB -0.515 68.272 68.868 -0.134 0.000 1.083 300 T HN 0.148 nan 8.240 nan 0.000 0.559 301 T N 2.251 116.679 114.554 -0.210 0.000 2.786 301 T HA 0.519 4.869 4.350 0.000 0.000 0.283 301 T C -0.655 173.948 174.700 -0.162 0.000 0.992 301 T CA -0.498 61.506 62.100 -0.159 0.000 0.954 301 T CB 0.644 69.476 68.868 -0.060 0.000 0.934 301 T HN 0.214 nan 8.240 nan 0.000 0.440 302 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 302 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758