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 2qi9_1_D DATA FIRST_RESID 2 DATA SEQUENCE SIVXQLQDVA ESTRLGPLSG EVRAGEILHL VGPNGAGKST LLARXAGXTS DATA SEQUENCE GKGSIQFAGQ PLEAWSATKL ALHRAYLSQQ QTPPFATPVW HYLTLHQHDK DATA SEQUENCE TRTELLNDVA GALALDDKLG RSTNQLSGGE WQRVRLAAVV LQITPQANPA DATA SEQUENCE GQLLLLDEPX NSLDVAQQSA LDKILSALSQ QGLAIVXSSH DLNHTLRHAH DATA SEQUENCE RAWLLKGGKX LASGRREEVL TPPNLAQAYG XNFRRLDIEG HRXLISTI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.049 0.000 1.055 2 S CA 0.000 58.219 58.200 0.033 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 I N 3.944 124.548 120.570 0.056 0.000 2.505 3 I HA 0.315 4.485 4.170 0.000 0.000 0.287 3 I C 0.005 176.184 176.117 0.103 0.000 1.104 3 I CA -0.236 61.109 61.300 0.076 0.000 1.387 3 I CB 0.933 38.977 38.000 0.073 0.000 1.404 3 I HN 0.206 nan 8.210 nan 0.000 0.528 7 L N 0.828 122.095 121.223 0.073 0.000 2.365 7 L HA 0.697 5.037 4.340 0.000 0.000 0.273 7 L C -0.882 175.987 176.870 -0.002 0.000 1.000 7 L CA -1.072 53.792 54.840 0.041 0.000 0.819 7 L CB 1.797 43.893 42.059 0.062 0.000 1.284 7 L HN 0.529 nan 8.230 nan 0.000 0.418 8 Q N 1.803 121.601 119.800 -0.004 0.000 2.320 8 Q HA 0.333 4.673 4.340 0.000 0.000 0.268 8 Q C -1.010 174.977 176.000 -0.022 0.000 1.023 8 Q CA -0.484 55.307 55.803 -0.019 0.000 0.744 8 Q CB 1.715 30.449 28.738 -0.007 0.000 1.246 8 Q HN 0.546 nan 8.270 nan 0.000 0.462 9 D N 0.261 120.638 120.400 -0.038 0.000 2.837 9 D HA -0.145 4.495 4.640 0.000 0.000 0.230 9 D C -0.748 175.537 176.300 -0.024 0.000 1.152 9 D CA 0.528 54.508 54.000 -0.034 0.000 0.736 9 D CB -1.204 39.582 40.800 -0.024 0.000 1.084 9 D HN 0.310 nan 8.370 nan 0.000 0.429 10 V N 0.021 119.921 119.914 -0.023 0.000 2.493 10 V HA 0.407 4.527 4.120 0.000 0.000 0.292 10 V C 0.980 177.067 176.094 -0.011 0.000 1.016 10 V CA 0.892 63.186 62.300 -0.010 0.000 1.097 10 V CB 0.987 32.813 31.823 0.004 0.000 0.947 10 V HN 0.436 nan 8.190 nan 0.000 0.479 11 A N 4.844 127.659 122.820 -0.008 0.000 2.587 11 A HA 0.827 5.147 4.320 0.000 0.000 0.293 11 A C -0.560 177.021 177.584 -0.004 0.000 1.087 11 A CA -0.714 51.319 52.037 -0.007 0.000 0.692 11 A CB 1.800 20.793 19.000 -0.011 0.000 1.291 11 A HN 0.839 nan 8.150 nan 0.000 0.407 12 E N 1.543 121.742 120.200 -0.003 0.000 2.460 12 E HA 0.539 4.889 4.350 0.000 0.000 0.249 12 E C 0.180 176.780 176.600 -0.001 0.000 0.962 12 E CA 0.200 56.599 56.400 -0.001 0.000 0.787 12 E CB 0.967 30.667 29.700 -0.000 0.000 1.341 12 E HN 1.274 nan 8.360 nan 0.000 0.407 13 S N 2.561 118.260 115.700 -0.001 0.000 4.112 13 S HA -0.305 4.165 4.470 0.000 0.000 0.602 13 S C 1.162 175.761 174.600 -0.002 0.000 1.939 13 S CA 2.023 60.223 58.200 -0.001 0.000 4.230 13 S CB -1.352 61.848 63.200 0.001 0.000 0.245 13 S HN 0.722 nan 8.310 nan 0.000 0.530 14 T N 1.590 116.144 114.554 -0.001 0.000 3.057 14 T HA 0.188 4.538 4.350 0.000 0.000 0.254 14 T C 1.733 176.432 174.700 -0.001 0.000 1.094 14 T CA 1.113 63.212 62.100 -0.002 0.000 1.088 14 T CB -0.133 68.735 68.868 -0.001 0.000 0.934 14 T HN 0.506 nan 8.240 nan 0.000 0.497 15 R N 0.515 121.016 120.500 0.001 0.000 2.161 15 R HA 0.298 4.638 4.340 0.000 0.000 0.213 15 R C 0.589 176.891 176.300 0.003 0.000 1.055 15 R CA 0.529 56.630 56.100 0.003 0.000 0.996 15 R CB 0.293 30.596 30.300 0.006 0.000 0.901 15 R HN 0.218 nan 8.270 nan 0.000 0.456 16 L N 1.455 122.679 121.223 0.003 0.000 2.442 16 L HA 0.446 4.787 4.340 0.000 0.000 0.261 16 L C -0.257 176.611 176.870 -0.004 0.000 1.000 16 L CA -0.684 54.159 54.840 0.004 0.000 0.882 16 L CB 1.167 43.232 42.059 0.010 0.000 1.207 16 L HN 0.211 nan 8.230 nan 0.000 0.443 17 G N 4.397 113.191 108.800 -0.009 0.000 2.699 17 G HA2 0.167 4.127 3.960 0.000 0.000 0.246 17 G HA3 0.167 4.127 3.960 0.000 0.000 0.246 17 G C -2.497 172.388 174.900 -0.025 0.000 1.219 17 G CA -0.669 44.420 45.100 -0.018 0.000 0.866 17 G HN 0.455 nan 8.290 nan 0.000 0.572 18 P HA 0.158 nan 4.420 nan 0.000 0.266 18 P C -0.570 176.691 177.300 -0.064 0.000 1.215 18 P CA 0.485 63.561 63.100 -0.040 0.000 0.763 18 P CB 0.648 32.326 31.700 -0.036 0.000 0.806 19 L N 2.358 123.534 121.223 -0.079 0.000 2.371 19 L HA 0.585 4.925 4.340 0.000 0.000 0.262 19 L C 0.265 177.035 176.870 -0.166 0.000 1.006 19 L CA -0.617 54.137 54.840 -0.143 0.000 0.818 19 L CB 2.297 44.268 42.059 -0.147 0.000 1.354 19 L HN 0.274 nan 8.230 nan 0.000 0.415 20 S N -0.216 115.331 115.700 -0.256 0.000 2.564 20 S HA 0.959 5.430 4.470 0.000 0.000 0.274 20 S C -0.434 173.942 174.600 -0.373 0.000 1.124 20 S CA -0.439 57.627 58.200 -0.223 0.000 0.869 20 S CB 2.423 65.539 63.200 -0.140 0.000 1.105 20 S HN 1.029 nan 8.310 nan 0.000 0.472 21 G N 1.145 109.805 108.800 -0.234 0.000 2.313 21 G HA2 0.512 4.472 3.960 0.000 0.000 0.296 21 G HA3 0.512 4.472 3.960 0.000 0.000 0.296 21 G C -2.488 172.484 174.900 0.121 0.000 1.356 21 G CA -0.855 44.139 45.100 -0.178 0.000 0.833 21 G HN 0.627 nan 8.290 nan 0.000 0.552 22 E N -1.361 119.001 120.200 0.270 0.000 2.393 22 E HA 0.665 5.015 4.350 0.000 0.000 0.273 22 E C -1.260 175.510 176.600 0.283 0.000 0.918 22 E CA -1.115 55.429 56.400 0.241 0.000 0.773 22 E CB 3.073 32.858 29.700 0.141 0.000 1.275 22 E HN 0.384 nan 8.360 nan 0.000 0.451 23 V N 1.624 121.639 119.914 0.169 0.000 2.448 23 V HA 0.429 4.549 4.120 0.000 0.000 0.295 23 V C -0.330 175.808 176.094 0.073 0.000 1.025 23 V CA -0.854 61.496 62.300 0.084 0.000 0.859 23 V CB 1.213 33.041 31.823 0.010 0.000 0.988 23 V HN 0.548 nan 8.190 nan 0.000 0.431 24 R N 2.802 123.332 120.500 0.049 0.000 2.474 24 R HA 0.755 5.095 4.340 0.000 0.000 0.295 24 R C 0.129 176.442 176.300 0.021 0.000 0.980 24 R CA -0.505 55.616 56.100 0.036 0.000 0.934 24 R CB 1.673 31.982 30.300 0.015 0.000 1.101 24 R HN 0.831 nan 8.270 nan 0.000 0.469 25 A N 1.233 124.072 122.820 0.032 0.000 2.531 25 A HA 0.370 4.690 4.320 0.000 0.000 0.236 25 A C 1.324 178.905 177.584 -0.004 0.000 1.062 25 A CA 0.807 52.864 52.037 0.033 0.000 0.760 25 A CB -0.394 18.633 19.000 0.045 0.000 0.995 25 A HN 0.977 nan 8.150 nan 0.000 0.501 26 G N 1.132 109.937 108.800 0.007 0.000 2.189 26 G HA2 -0.220 3.741 3.960 0.000 0.000 0.267 26 G HA3 -0.220 3.741 3.960 0.000 0.000 0.267 26 G C -0.013 174.848 174.900 -0.066 0.000 0.975 26 G CA 0.751 45.843 45.100 -0.015 0.000 0.644 26 G HN 0.915 nan 8.290 nan 0.000 0.537 27 E N -0.391 119.775 120.200 -0.056 0.000 2.195 27 E HA 0.600 4.950 4.350 0.000 0.000 0.271 27 E C -0.009 176.708 176.600 0.195 0.000 0.923 27 E CA -0.919 55.457 56.400 -0.040 0.000 0.790 27 E CB 1.722 31.356 29.700 -0.110 0.000 1.155 27 E HN 0.289 nan 8.360 nan 0.000 0.402 28 I N 3.518 124.379 120.570 0.485 0.000 2.304 28 I HA 0.157 4.327 4.170 0.000 0.000 0.291 28 I C -0.654 175.493 176.117 0.049 0.000 1.018 28 I CA -0.694 60.705 61.300 0.165 0.000 1.260 28 I CB 0.587 38.609 38.000 0.037 0.000 1.390 28 I HN 0.221 nan 8.210 nan 0.000 0.475 29 L N 7.912 129.138 121.223 0.004 0.000 2.305 29 L HA 0.456 4.796 4.340 0.000 0.000 0.284 29 L C -0.794 176.083 176.870 0.012 0.000 1.013 29 L CA 0.004 54.783 54.840 -0.101 0.000 0.819 29 L CB 0.844 42.729 42.059 -0.290 0.000 1.227 29 L HN 0.460 nan 8.230 nan 0.000 0.417 30 H N 5.038 124.030 119.070 -0.130 0.000 2.479 30 H HA 0.509 5.065 4.556 0.000 0.000 0.335 30 H C -0.898 174.373 175.328 -0.095 0.000 1.142 30 H CA -1.092 54.908 56.048 -0.079 0.000 1.234 30 H CB 1.758 31.520 29.762 0.000 0.000 1.503 30 H HN 0.499 nan 8.280 nan 0.000 0.510 31 L N 3.683 124.933 121.223 0.045 0.000 2.272 31 L HA 0.375 4.715 4.340 0.000 0.000 0.289 31 L C -0.624 176.300 176.870 0.089 0.000 1.032 31 L CA -0.773 54.102 54.840 0.060 0.000 0.810 31 L CB 1.278 43.355 42.059 0.029 0.000 1.205 31 L HN 0.253 nan 8.230 nan 0.000 0.422 32 V N 1.720 121.707 119.914 0.123 0.000 2.680 32 V HA 0.998 5.118 4.120 0.000 0.000 0.309 32 V C 0.312 176.459 176.094 0.087 0.000 1.052 32 V CA -0.499 61.878 62.300 0.129 0.000 0.908 32 V CB 1.650 33.564 31.823 0.150 0.000 1.001 32 V HN 0.975 nan 8.190 nan 0.000 0.431 33 G N 3.699 112.550 108.800 0.086 0.000 2.339 33 G HA2 0.412 4.372 3.960 0.000 0.000 0.302 33 G HA3 0.412 4.372 3.960 0.000 0.000 0.302 33 G C -3.487 171.339 174.900 -0.123 0.000 1.425 33 G CA -0.609 44.397 45.100 -0.157 0.000 0.899 33 G HN 0.589 nan 8.290 nan 0.000 0.619 34 P HA 0.246 nan 4.420 nan 0.000 0.275 34 P C -0.420 176.889 177.300 0.015 0.000 1.266 34 P CA -0.597 62.478 63.100 -0.042 0.000 0.793 34 P CB 0.646 32.268 31.700 -0.130 0.000 1.074 35 N N -0.481 118.254 118.700 0.059 0.000 2.412 35 N HA 0.207 4.947 4.740 0.000 0.000 0.254 35 N C 1.542 177.062 175.510 0.017 0.000 1.232 35 N CA 1.594 54.668 53.050 0.040 0.000 0.880 35 N CB -0.564 37.951 38.487 0.047 0.000 1.076 35 N HN 0.805 nan 8.380 nan 0.000 0.458 36 G N 0.269 109.077 108.800 0.014 0.000 2.175 36 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 36 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 36 G C 0.924 175.823 174.900 -0.003 0.000 0.982 36 G CA 0.536 45.640 45.100 0.006 0.000 0.641 36 G HN 0.780 nan 8.290 nan 0.000 0.527 37 A N 0.026 122.841 122.820 -0.009 0.000 2.121 37 A HA 0.485 4.805 4.320 0.000 0.000 0.218 37 A C 2.688 180.275 177.584 0.006 0.000 1.154 37 A CA 2.247 54.274 52.037 -0.016 0.000 0.679 37 A CB -0.522 18.458 19.000 -0.033 0.000 0.795 37 A HN 2.534 nan 8.150 nan 0.000 0.458 38 G N -1.044 107.765 108.800 0.016 0.000 2.134 38 G HA2 -0.240 3.720 3.960 0.000 0.000 0.209 38 G HA3 -0.240 3.720 3.960 0.000 0.000 0.209 38 G C 0.809 175.733 174.900 0.041 0.000 0.993 38 G CA 0.583 45.699 45.100 0.026 0.000 0.669 38 G HN 0.519 nan 8.290 nan 0.000 0.519 39 K N 0.478 120.903 120.400 0.041 0.000 2.057 39 K HA 0.003 4.323 4.320 0.000 0.000 0.206 39 K C 2.599 179.226 176.600 0.045 0.000 1.050 39 K CA 1.564 57.880 56.287 0.048 0.000 0.935 39 K CB -0.245 32.278 32.500 0.039 0.000 0.715 39 K HN 0.307 nan 8.250 nan 0.000 0.439 40 S N 0.690 116.415 115.700 0.041 0.000 2.356 40 S HA -0.125 4.345 4.470 0.000 0.000 0.223 40 S C 2.102 176.735 174.600 0.055 0.000 1.032 40 S CA 1.655 59.887 58.200 0.055 0.000 1.005 40 S CB -0.375 62.854 63.200 0.048 0.000 0.867 40 S HN 0.320 nan 8.310 nan 0.000 0.449 41 T N 2.627 117.204 114.554 0.038 0.000 2.699 41 T HA -0.102 4.248 4.350 0.000 0.000 0.268 41 T C 1.757 176.466 174.700 0.016 0.000 1.036 41 T CA 1.309 63.423 62.100 0.024 0.000 1.147 41 T CB -0.441 68.439 68.868 0.020 0.000 0.862 41 T HN 0.192 nan 8.240 nan 0.000 0.446 42 L N 0.734 121.977 121.223 0.034 0.000 2.027 42 L HA 0.078 4.418 4.340 0.000 0.000 0.206 42 L C 2.178 179.058 176.870 0.015 0.000 1.074 42 L CA 1.564 56.430 54.840 0.044 0.000 0.745 42 L CB -0.764 41.354 42.059 0.098 0.000 0.898 42 L HN 0.240 nan 8.230 nan 0.000 0.433 43 L N -0.370 120.868 121.223 0.025 0.000 2.012 43 L HA -0.232 4.108 4.340 0.000 0.000 0.210 43 L C 2.698 179.519 176.870 -0.082 0.000 1.073 43 L CA 1.439 56.291 54.840 0.020 0.000 0.748 43 L CB -0.960 41.170 42.059 0.118 0.000 0.891 43 L HN 0.408 nan 8.230 nan 0.000 0.431 44 A N -0.440 122.323 122.820 -0.096 0.000 1.940 44 A HA -0.192 4.128 4.320 0.000 0.000 0.219 44 A C 1.706 179.124 177.584 -0.276 0.000 1.176 44 A CA 0.994 52.840 52.037 -0.317 0.000 0.631 44 A CB -0.400 18.522 19.000 -0.131 0.000 0.814 44 A HN 0.257 nan 8.150 nan 0.000 0.446 51 S N -0.642 115.040 115.700 -0.030 0.000 2.618 51 S HA 1.013 5.483 4.470 0.000 0.000 0.277 51 S C -0.205 174.388 174.600 -0.012 0.000 1.138 51 S CA 0.145 58.334 58.200 -0.019 0.000 0.844 51 S CB 2.015 65.211 63.200 -0.008 0.000 1.127 51 S HN 1.713 nan 8.310 nan 0.000 0.474 52 G N 0.816 109.612 108.800 -0.007 0.000 2.356 52 G HA2 0.354 4.314 3.960 0.000 0.000 0.281 52 G HA3 0.354 4.314 3.960 0.000 0.000 0.281 52 G C -1.798 173.101 174.900 -0.002 0.000 1.246 52 G CA -0.957 44.141 45.100 -0.004 0.000 0.889 52 G HN 0.675 nan 8.290 nan 0.000 0.486 53 K N 0.681 121.079 120.400 -0.002 0.000 2.436 53 K HA 0.510 4.830 4.320 0.000 0.000 0.275 53 K C 0.706 177.305 176.600 -0.003 0.000 0.999 53 K CA 1.182 57.468 56.287 -0.002 0.000 0.980 53 K CB 0.401 32.898 32.500 -0.004 0.000 0.919 53 K HN 2.100 nan 8.250 nan 0.000 0.484 54 G N 0.876 109.676 108.800 -0.001 0.000 2.707 54 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 54 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 54 G C -0.765 174.138 174.900 0.006 0.000 1.315 54 G CA -0.314 44.785 45.100 -0.001 0.000 0.832 54 G HN 0.770 nan 8.290 nan 0.000 0.573 55 S N -0.796 114.910 115.700 0.010 0.000 2.542 55 S HA 0.864 5.334 4.470 0.000 0.000 0.293 55 S C -0.381 174.235 174.600 0.027 0.000 1.089 55 S CA -0.851 57.361 58.200 0.021 0.000 0.961 55 S CB 2.232 65.448 63.200 0.027 0.000 1.062 55 S HN 1.105 nan 8.310 nan 0.000 0.483 56 I N 1.345 121.936 120.570 0.035 0.000 2.545 56 I HA 0.421 4.591 4.170 0.000 0.000 0.292 56 I C -0.948 175.215 176.117 0.077 0.000 1.040 56 I CA -0.731 60.593 61.300 0.039 0.000 1.068 56 I CB 2.335 40.335 38.000 0.001 0.000 1.251 56 I HN 0.590 nan 8.210 nan 0.000 0.424 57 Q N 4.681 124.544 119.800 0.105 0.000 2.331 57 Q HA 0.484 4.824 4.340 0.000 0.000 0.267 57 Q C -1.325 174.827 176.000 0.253 0.000 1.006 57 Q CA -0.409 55.498 55.803 0.175 0.000 0.818 57 Q CB 2.579 31.403 28.738 0.144 0.000 1.276 57 Q HN 0.405 nan 8.270 nan 0.000 0.450 58 F N 1.922 121.938 119.950 0.110 0.000 2.426 58 F HA 0.605 5.132 4.527 0.000 0.000 0.348 58 F C 0.252 176.257 175.800 0.341 0.000 1.124 58 F CA -1.134 56.891 58.000 0.041 0.000 1.008 58 F CB 0.970 39.710 39.000 -0.434 0.000 1.139 58 F HN 0.769 nan 8.300 nan 0.000 0.452 59 A N 4.033 127.027 122.820 0.289 0.000 2.822 59 A HA 0.088 4.408 4.320 0.000 0.000 0.287 59 A C 1.663 179.301 177.584 0.091 0.000 1.479 59 A CA 1.587 53.673 52.037 0.083 0.000 0.779 59 A CB -2.077 16.859 19.000 -0.105 0.000 1.022 59 A HN 2.589 nan 8.150 nan 0.000 0.532 60 G N -3.011 105.871 108.800 0.137 0.000 2.284 60 G HA2 -0.226 3.734 3.960 0.000 0.000 0.247 60 G HA3 -0.226 3.734 3.960 0.000 0.000 0.247 60 G C 0.014 174.969 174.900 0.092 0.000 1.012 60 G CA 0.869 46.020 45.100 0.084 0.000 0.618 60 G HN 1.391 nan 8.290 nan 0.000 0.521 61 Q N 1.205 121.099 119.800 0.155 0.000 2.274 61 Q HA 0.469 4.809 4.340 0.000 0.000 0.260 61 Q C -2.471 173.710 176.000 0.301 0.000 0.974 61 Q CA -2.066 53.823 55.803 0.143 0.000 0.876 61 Q CB 2.252 30.961 28.738 -0.048 0.000 1.297 61 Q HN 0.306 nan 8.270 nan 0.000 0.446 62 P HA -0.075 nan 4.420 nan 0.000 0.265 62 P C 0.848 178.342 177.300 0.323 0.000 1.193 62 P CA -0.189 63.032 63.100 0.202 0.000 0.765 62 P CB 0.835 32.607 31.700 0.120 0.000 0.823 63 L N 3.770 125.137 121.223 0.241 0.000 2.051 63 L HA -0.238 4.103 4.340 0.000 0.000 0.214 63 L C 2.097 179.115 176.870 0.246 0.000 1.076 63 L CA 2.113 57.066 54.840 0.189 0.000 0.758 63 L CB -1.297 40.773 42.059 0.017 0.000 0.890 63 L HN 0.342 nan 8.230 nan 0.000 0.433 64 E N -0.824 119.477 120.200 0.168 0.000 2.265 64 E HA -0.120 4.230 4.350 0.000 0.000 0.196 64 E C 2.022 178.715 176.600 0.155 0.000 0.996 64 E CA 1.029 57.508 56.400 0.131 0.000 0.832 64 E CB -0.418 29.331 29.700 0.082 0.000 0.756 64 E HN 0.561 nan 8.360 nan 0.000 0.491 65 A N -0.196 122.742 122.820 0.197 0.000 2.208 65 A HA 0.033 4.353 4.320 0.000 0.000 0.209 65 A C -0.121 177.525 177.584 0.104 0.000 1.161 65 A CA -0.100 52.003 52.037 0.110 0.000 0.782 65 A CB -0.230 18.795 19.000 0.041 0.000 0.816 65 A HN 0.152 nan 8.150 nan 0.000 0.477 66 W N 0.711 122.021 121.300 0.017 0.000 2.303 66 W HA 0.476 5.136 4.660 0.000 0.000 0.334 66 W C 0.754 177.288 176.519 0.026 0.000 1.197 66 W CA 0.005 57.362 57.345 0.019 0.000 1.262 66 W CB 0.886 30.379 29.460 0.055 0.000 1.153 66 W HN 0.178 nan 8.180 nan 0.000 0.596 67 S N 1.144 116.999 115.700 0.258 0.000 2.541 67 S HA 0.598 5.068 4.470 0.000 0.000 0.283 67 S C 0.901 175.621 174.600 0.200 0.000 1.196 67 S CA -0.291 58.009 58.200 0.166 0.000 1.062 67 S CB 1.675 64.931 63.200 0.093 0.000 1.009 67 S HN 0.710 nan 8.310 nan 0.000 0.502 68 A N 3.033 125.936 122.820 0.138 0.000 1.927 68 A HA -0.110 4.210 4.320 0.000 0.000 0.220 68 A C 2.189 179.853 177.584 0.133 0.000 1.185 68 A CA 2.539 54.648 52.037 0.120 0.000 0.639 68 A CB -1.933 17.114 19.000 0.077 0.000 0.820 68 A HN 0.896 nan 8.150 nan 0.000 0.451 69 T N -0.957 113.667 114.554 0.116 0.000 2.746 69 T HA -0.119 4.231 4.350 0.000 0.000 0.267 69 T C 1.976 176.760 174.700 0.139 0.000 1.039 69 T CA 1.689 63.852 62.100 0.104 0.000 1.142 69 T CB -0.132 68.777 68.868 0.068 0.000 0.866 69 T HN 0.625 nan 8.240 nan 0.000 0.444 70 K N 0.514 121.033 120.400 0.198 0.000 2.155 70 K HA 0.108 4.429 4.320 0.000 0.000 0.203 70 K C 2.222 179.132 176.600 0.517 0.000 1.052 70 K CA 0.563 57.029 56.287 0.299 0.000 0.948 70 K CB -0.164 32.485 32.500 0.247 0.000 0.728 70 K HN 0.277 nan 8.250 nan 0.000 0.448 71 L N 0.576 122.078 121.223 0.465 0.000 2.017 71 L HA -0.166 4.174 4.340 0.000 0.000 0.208 71 L C 2.456 179.482 176.870 0.260 0.000 1.073 71 L CA 1.345 56.389 54.840 0.339 0.000 0.745 71 L CB -0.556 41.603 42.059 0.168 0.000 0.894 71 L HN 0.280 nan 8.230 nan 0.000 0.432 72 A N -0.365 122.577 122.820 0.203 0.000 2.131 72 A HA -0.168 4.152 4.320 0.000 0.000 0.220 72 A C 2.130 179.828 177.584 0.190 0.000 1.158 72 A CA 1.353 53.507 52.037 0.196 0.000 0.665 72 A CB -0.493 18.622 19.000 0.193 0.000 0.795 72 A HN 0.452 nan 8.150 nan 0.000 0.460 73 L N -2.394 118.853 121.223 0.041 0.000 2.202 73 L HA 0.026 4.366 4.340 0.000 0.000 0.205 73 L C 2.249 179.016 176.870 -0.171 0.000 1.083 73 L CA 0.683 55.364 54.840 -0.266 0.000 0.790 73 L CB -0.462 41.353 42.059 -0.408 0.000 0.942 73 L HN 0.447 nan 8.230 nan 0.000 0.452 74 H N -0.905 118.259 119.070 0.156 0.000 2.582 74 H HA 0.217 4.773 4.556 0.000 0.000 0.269 74 H C 0.574 176.079 175.328 0.295 0.000 0.962 74 H CA 0.168 56.334 56.048 0.197 0.000 1.230 74 H CB 0.817 30.663 29.762 0.141 0.000 1.445 74 H HN 0.031 nan 8.280 nan 0.000 0.528 75 R N 1.257 121.964 120.500 0.345 0.000 2.673 75 R HA 0.609 4.949 4.340 0.000 0.000 0.281 75 R C -1.762 174.625 176.300 0.145 0.000 0.991 75 R CA -0.622 55.600 56.100 0.204 0.000 0.896 75 R CB 1.955 32.302 30.300 0.078 0.000 1.201 75 R HN 0.073 nan 8.270 nan 0.000 0.457 76 A N 3.383 126.267 122.820 0.107 0.000 2.386 76 A HA 0.632 4.952 4.320 0.000 0.000 0.311 76 A C -2.058 175.604 177.584 0.130 0.000 1.068 76 A CA -0.618 51.486 52.037 0.113 0.000 0.743 76 A CB 1.310 20.358 19.000 0.080 0.000 1.258 76 A HN 0.677 nan 8.150 nan 0.000 0.429 77 Y N 1.883 122.173 120.300 -0.017 0.000 2.442 77 Y HA 0.659 5.209 4.550 -0.000 0.000 0.344 77 Y C -1.548 174.329 175.900 -0.037 0.000 0.976 77 Y CA -1.226 56.850 58.100 -0.039 0.000 1.040 77 Y CB 1.656 40.092 38.460 -0.041 0.000 1.228 77 Y HN 0.652 nan 8.280 nan 0.000 0.451 78 L N 7.103 127.872 121.223 -0.758 0.000 2.377 78 L HA 0.436 4.776 4.340 0.000 0.000 0.270 78 L C -0.289 176.040 176.870 -0.901 0.000 0.991 78 L CA -0.453 53.975 54.840 -0.686 0.000 0.851 78 L CB 1.214 43.050 42.059 -0.370 0.000 1.218 78 L HN 0.938 nan 8.230 nan 0.000 0.420 79 S N 2.429 117.629 115.700 -0.833 0.000 2.617 79 S HA 0.104 4.574 4.470 0.000 0.000 0.259 79 S C 0.877 175.332 174.600 -0.243 0.000 1.301 79 S CA -0.394 57.542 58.200 -0.439 0.000 0.984 79 S CB 1.050 64.161 63.200 -0.148 0.000 0.954 79 S HN 0.754 nan 8.310 nan 0.000 0.572 80 Q N -0.501 119.225 119.800 -0.123 0.000 2.245 80 Q HA 0.074 4.414 4.340 0.000 0.000 0.201 80 Q C 0.646 176.599 176.000 -0.077 0.000 0.955 80 Q CA 0.648 56.390 55.803 -0.102 0.000 0.870 80 Q CB -0.065 28.638 28.738 -0.058 0.000 0.945 80 Q HN 0.800 nan 8.270 nan 0.000 0.461 81 Q N 0.123 119.900 119.800 -0.038 0.000 2.345 81 Q HA 0.345 4.686 4.340 0.000 0.000 0.275 81 Q C -1.796 174.237 176.000 0.056 0.000 1.063 81 Q CA -0.501 55.310 55.803 0.013 0.000 0.819 81 Q CB 2.146 30.903 28.738 0.032 0.000 1.356 81 Q HN 0.161 nan 8.270 nan 0.000 0.418 82 Q N 1.812 121.698 119.800 0.143 0.000 2.296 82 Q HA 0.273 4.613 4.340 0.000 0.000 0.254 82 Q C -1.469 174.743 176.000 0.352 0.000 0.936 82 Q CA -0.470 55.467 55.803 0.223 0.000 0.834 82 Q CB 2.482 31.355 28.738 0.224 0.000 1.340 82 Q HN 0.654 nan 8.270 nan 0.000 0.428 83 T N 5.044 119.711 114.554 0.188 0.000 2.867 83 T HA 0.116 4.467 4.350 0.000 0.000 0.297 83 T C -2.042 172.659 174.700 0.002 0.000 0.989 83 T CA -0.544 61.602 62.100 0.077 0.000 1.159 83 T CB -0.026 68.866 68.868 0.041 0.000 0.928 83 T HN 0.307 nan 8.240 nan 0.000 0.538 84 P HA 0.172 nan 4.420 nan 0.000 0.268 84 P C -2.598 174.453 177.300 -0.415 0.000 1.205 84 P CA -1.415 61.147 63.100 -0.897 0.000 0.771 84 P CB -0.182 30.497 31.700 -1.702 0.000 0.858 85 P HA 0.110 nan 4.420 nan 0.000 0.271 85 P C -0.307 176.859 177.300 -0.224 0.000 1.216 85 P CA -0.110 62.871 63.100 -0.197 0.000 0.771 85 P CB 0.128 31.769 31.700 -0.098 0.000 0.864 86 F N 0.186 120.072 119.950 -0.106 0.000 2.399 86 F HA 0.566 5.093 4.527 -0.000 0.000 0.342 86 F C 0.915 176.680 175.800 -0.058 0.000 1.106 86 F CA -0.880 57.063 58.000 -0.095 0.000 1.196 86 F CB -0.288 38.670 39.000 -0.070 0.000 1.163 86 F HN 0.612 nan 8.300 nan 0.000 0.547 87 A N 1.826 124.714 122.820 0.112 0.000 2.745 87 A HA -0.153 4.167 4.320 0.000 0.000 0.296 87 A C 0.239 177.795 177.584 -0.047 0.000 1.500 87 A CA 1.110 53.184 52.037 0.062 0.000 0.766 87 A CB -2.612 16.502 19.000 0.189 0.000 1.030 87 A HN 1.007 nan 8.150 nan 0.000 0.489 88 T N 2.279 116.793 114.554 -0.068 0.000 3.038 88 T HA 0.518 4.868 4.350 0.000 0.000 0.344 88 T C -2.641 172.038 174.700 -0.035 0.000 1.054 88 T CA -0.647 61.429 62.100 -0.039 0.000 1.092 88 T CB 2.120 70.984 68.868 -0.008 0.000 1.031 88 T HN 0.359 nan 8.240 nan 0.000 0.482 89 P HA 0.032 nan 4.420 nan 0.000 0.264 89 P C 1.317 178.569 177.300 -0.081 0.000 1.183 89 P CA -0.046 63.021 63.100 -0.055 0.000 0.763 89 P CB 0.869 32.547 31.700 -0.036 0.000 0.807 90 V N 4.174 124.119 119.914 0.052 0.000 2.252 90 V HA -0.265 3.855 4.120 0.000 0.000 0.255 90 V C 2.378 178.567 176.094 0.159 0.000 1.071 90 V CA 2.714 65.087 62.300 0.121 0.000 1.050 90 V CB -1.612 30.301 31.823 0.149 0.000 0.654 90 V HN 0.780 nan 8.190 nan 0.000 0.448 91 W N 0.643 122.035 121.300 0.153 0.000 2.350 91 W HA -0.268 4.392 4.660 0.000 0.000 0.289 91 W C 2.240 178.872 176.519 0.188 0.000 1.215 91 W CA 1.701 59.132 57.345 0.143 0.000 1.236 91 W CB -1.274 28.248 29.460 0.104 0.000 1.130 91 W HN 0.458 nan 8.180 nan 0.000 0.541 92 H N -0.120 118.346 119.070 -1.006 0.000 2.333 92 H HA -0.188 4.368 4.556 0.000 0.000 0.302 92 H C 2.174 177.328 175.328 -0.290 0.000 1.075 92 H CA 2.336 57.817 56.048 -0.946 0.000 1.348 92 H CB -1.312 27.799 29.762 -1.085 0.000 1.393 92 H HN 0.133 nan 8.280 nan 0.000 0.509 93 Y N 0.566 120.702 120.300 -0.273 0.000 2.193 93 Y HA -0.222 4.328 4.550 0.000 0.000 0.285 93 Y C 2.066 177.977 175.900 0.018 0.000 1.166 93 Y CA 1.859 59.888 58.100 -0.118 0.000 1.181 93 Y CB -0.290 38.188 38.460 0.031 0.000 0.976 93 Y HN 0.223 nan 8.280 nan 0.000 0.520 94 L N -0.731 120.569 121.223 0.130 0.000 2.072 94 L HA -0.160 4.180 4.340 0.000 0.000 0.205 94 L C 2.633 179.516 176.870 0.021 0.000 1.079 94 L CA 1.644 56.539 54.840 0.091 0.000 0.752 94 L CB -1.205 40.940 42.059 0.143 0.000 0.906 94 L HN 0.332 nan 8.230 nan 0.000 0.436 95 T N -1.538 113.016 114.554 -0.000 0.000 2.788 95 T HA -0.169 4.181 4.350 0.000 0.000 0.268 95 T C 1.854 176.477 174.700 -0.129 0.000 1.044 95 T CA 0.940 63.036 62.100 -0.007 0.000 1.139 95 T CB -0.659 68.261 68.868 0.088 0.000 0.867 95 T HN 0.216 nan 8.240 nan 0.000 0.454 96 L N 0.256 121.309 121.223 -0.282 0.000 2.349 96 L HA -0.081 4.259 4.340 0.000 0.000 0.220 96 L C 2.701 179.308 176.870 -0.438 0.000 1.130 96 L CA 1.231 55.840 54.840 -0.386 0.000 0.791 96 L CB -0.708 41.023 42.059 -0.546 0.000 0.918 96 L HN 0.454 nan 8.230 nan 0.000 0.444 97 H N -0.939 117.940 119.070 -0.318 0.000 2.553 97 H HA 0.168 4.724 4.556 0.000 0.000 0.265 97 H C 0.469 175.583 175.328 -0.356 0.000 0.964 97 H CA 0.071 55.926 56.048 -0.321 0.000 1.156 97 H CB 0.454 30.038 29.762 -0.297 0.000 1.411 97 H HN 0.450 nan 8.280 nan 0.000 0.558 98 Q N 0.540 120.227 119.800 -0.188 0.000 2.256 98 Q HA 0.086 4.426 4.340 0.000 0.000 0.254 98 Q C 0.573 176.438 176.000 -0.225 0.000 0.916 98 Q CA -0.435 55.256 55.803 -0.187 0.000 0.932 98 Q CB 1.282 29.989 28.738 -0.052 0.000 1.207 98 Q HN 0.407 nan 8.270 nan 0.000 0.426 99 H N 0.519 119.587 119.070 -0.003 0.000 2.436 99 H HA -0.027 4.529 4.556 0.000 0.000 0.294 99 H C -0.058 175.269 175.328 -0.002 0.000 1.048 99 H CA 0.874 56.916 56.048 -0.010 0.000 1.353 99 H CB 0.613 30.367 29.762 -0.013 0.000 1.414 99 H HN 0.526 nan 8.280 nan 0.000 0.536 100 D N 1.153 121.613 120.400 0.101 0.000 2.479 100 D HA 0.065 4.705 4.640 0.000 0.000 0.247 100 D C 0.337 176.664 176.300 0.045 0.000 1.119 100 D CA -0.329 53.711 54.000 0.066 0.000 0.922 100 D CB 0.471 41.308 40.800 0.061 0.000 1.014 100 D HN 0.136 nan 8.370 nan 0.000 0.510 101 K N 1.142 121.567 120.400 0.041 0.000 2.616 101 K HA -0.011 4.309 4.320 0.000 0.000 0.192 101 K C 1.255 177.889 176.600 0.057 0.000 1.031 101 K CA 0.333 56.648 56.287 0.048 0.000 1.004 101 K CB 0.296 32.827 32.500 0.052 0.000 0.810 101 K HN 0.249 nan 8.250 nan 0.000 0.497 102 T N 1.046 115.628 114.554 0.047 0.000 2.809 102 T HA -0.027 4.323 4.350 0.000 0.000 0.260 102 T C 0.861 175.585 174.700 0.040 0.000 1.039 102 T CA 0.495 62.620 62.100 0.042 0.000 1.141 102 T CB 0.073 68.961 68.868 0.034 0.000 0.869 102 T HN 0.191 nan 8.240 nan 0.000 0.437 103 R N 2.895 123.418 120.500 0.039 0.000 2.842 103 R HA 0.041 4.381 4.340 0.000 0.000 0.260 103 R C 0.818 177.143 176.300 0.042 0.000 1.495 103 R CA 0.198 56.320 56.100 0.036 0.000 1.024 103 R CB -0.555 29.766 30.300 0.035 0.000 1.147 103 R HN 0.341 nan 8.270 nan 0.000 0.553 104 T N 1.203 115.780 114.554 0.040 0.000 3.014 104 T HA -0.063 4.287 4.350 0.000 0.000 0.263 104 T C 1.238 175.959 174.700 0.035 0.000 1.078 104 T CA 0.903 63.029 62.100 0.044 0.000 1.135 104 T CB 0.241 69.127 68.868 0.030 0.000 0.895 104 T HN 0.474 nan 8.240 nan 0.000 0.480 105 E N 2.097 122.313 120.200 0.027 0.000 2.051 105 E HA -0.012 4.338 4.350 0.000 0.000 0.192 105 E C 2.044 178.660 176.600 0.027 0.000 0.991 105 E CA 0.676 57.090 56.400 0.022 0.000 0.799 105 E CB -0.910 28.801 29.700 0.018 0.000 0.748 105 E HN 0.316 nan 8.360 nan 0.000 0.449 106 L N 0.428 121.669 121.223 0.029 0.000 1.990 106 L HA -0.189 4.152 4.340 0.000 0.000 0.213 106 L C 2.393 179.284 176.870 0.034 0.000 1.072 106 L CA 1.049 55.906 54.840 0.029 0.000 0.755 106 L CB -0.505 41.572 42.059 0.030 0.000 0.889 106 L HN 0.271 nan 8.230 nan 0.000 0.432 107 L N 0.422 121.673 121.223 0.046 0.000 1.991 107 L HA -0.336 4.004 4.340 0.000 0.000 0.221 107 L C 2.327 179.232 176.870 0.057 0.000 1.079 107 L CA 2.179 57.057 54.840 0.063 0.000 0.778 107 L CB -1.404 40.710 42.059 0.091 0.000 0.893 107 L HN 0.438 nan 8.230 nan 0.000 0.437 108 N N 0.100 118.829 118.700 0.049 0.000 2.120 108 N HA -0.174 4.566 4.740 0.000 0.000 0.188 108 N C 1.463 176.991 175.510 0.030 0.000 1.024 108 N CA 1.616 54.689 53.050 0.039 0.000 0.852 108 N CB -0.260 38.243 38.487 0.027 0.000 1.003 108 N HN 0.473 nan 8.380 nan 0.000 0.424 109 D N 0.869 121.284 120.400 0.025 0.000 2.092 109 D HA -0.104 4.536 4.640 0.000 0.000 0.193 109 D C 2.150 178.461 176.300 0.018 0.000 0.994 109 D CA 0.806 54.818 54.000 0.020 0.000 0.828 109 D CB -0.340 40.471 40.800 0.019 0.000 0.963 109 D HN 0.023 nan 8.370 nan 0.000 0.450 110 V N 1.746 121.671 119.914 0.019 0.000 2.343 110 V HA -0.238 3.882 4.120 0.000 0.000 0.247 110 V C 2.617 178.719 176.094 0.013 0.000 1.051 110 V CA 1.814 64.121 62.300 0.012 0.000 1.036 110 V CB -0.879 30.950 31.823 0.009 0.000 0.654 110 V HN 0.176 nan 8.190 nan 0.000 0.451 111 A N 0.620 123.455 122.820 0.026 0.000 1.908 111 A HA -0.121 4.199 4.320 0.000 0.000 0.218 111 A C 2.415 180.013 177.584 0.022 0.000 1.181 111 A CA 2.082 54.138 52.037 0.032 0.000 0.627 111 A CB -1.220 17.812 19.000 0.055 0.000 0.818 111 A HN 0.538 nan 8.150 nan 0.000 0.445 112 G N -0.692 108.121 108.800 0.021 0.000 2.402 112 G HA2 0.051 4.011 3.960 0.000 0.000 0.216 112 G HA3 0.051 4.011 3.960 0.000 0.000 0.216 112 G C 1.735 176.641 174.900 0.010 0.000 1.162 112 G CA 1.287 46.397 45.100 0.016 0.000 0.777 112 G HN 0.821 nan 8.290 nan 0.000 0.539 113 A N 0.276 123.101 122.820 0.008 0.000 1.978 113 A HA 0.117 4.437 4.320 0.000 0.000 0.220 113 A C 2.043 179.625 177.584 -0.003 0.000 1.170 113 A CA 1.004 53.043 52.037 0.004 0.000 0.636 113 A CB -0.255 18.747 19.000 0.004 0.000 0.810 113 A HN 0.364 nan 8.150 nan 0.000 0.448 114 L N -1.263 119.956 121.223 -0.006 0.000 2.872 114 L HA 0.396 4.736 4.340 0.000 0.000 0.245 114 L C 0.962 177.827 176.870 -0.008 0.000 1.211 114 L CA 0.188 55.019 54.840 -0.016 0.000 1.013 114 L CB -0.027 42.016 42.059 -0.028 0.000 1.326 114 L HN 0.446 nan 8.230 nan 0.000 0.525 115 A N 0.700 123.521 122.820 0.001 0.000 2.519 115 A HA -0.200 4.120 4.320 0.000 0.000 0.297 115 A C 0.605 178.197 177.584 0.012 0.000 1.472 115 A CA 0.910 52.951 52.037 0.006 0.000 0.739 115 A CB -1.806 17.195 19.000 0.002 0.000 1.096 115 A HN 0.488 nan 8.150 nan 0.000 0.414 116 L N -0.677 120.559 121.223 0.020 0.000 3.135 116 L HA 0.138 4.478 4.340 0.000 0.000 0.279 116 L C 1.441 178.337 176.870 0.044 0.000 1.200 116 L CA 0.088 54.948 54.840 0.033 0.000 1.016 116 L CB 0.102 42.184 42.059 0.038 0.000 1.391 116 L HN 0.512 nan 8.230 nan 0.000 0.588 117 D N 1.607 122.028 120.400 0.034 0.000 2.133 117 D HA -0.238 4.402 4.640 0.000 0.000 0.192 117 D C 1.005 177.326 176.300 0.034 0.000 1.001 117 D CA 2.060 56.080 54.000 0.033 0.000 0.844 117 D CB -0.054 40.759 40.800 0.021 0.000 0.944 117 D HN 0.535 nan 8.370 nan 0.000 0.447 118 D N 0.224 120.642 120.400 0.030 0.000 2.324 118 D HA -0.033 4.607 4.640 0.000 0.000 0.235 118 D C 0.779 177.104 176.300 0.041 0.000 1.095 118 D CA 0.225 54.242 54.000 0.029 0.000 0.871 118 D CB -0.003 40.809 40.800 0.021 0.000 0.906 118 D HN 0.192 nan 8.370 nan 0.000 0.522 119 K N -0.217 120.217 120.400 0.056 0.000 2.477 119 K HA 0.273 4.593 4.320 0.000 0.000 0.208 119 K C 1.736 178.404 176.600 0.114 0.000 1.117 119 K CA -0.206 56.124 56.287 0.072 0.000 1.039 119 K CB 0.857 33.393 32.500 0.060 0.000 0.937 119 K HN -0.031 nan 8.250 nan 0.000 0.570 120 L N 0.281 121.583 121.223 0.132 0.000 2.261 120 L HA -0.123 4.217 4.340 0.000 0.000 0.216 120 L C 2.083 179.153 176.870 0.333 0.000 1.114 120 L CA 1.594 56.570 54.840 0.226 0.000 0.777 120 L CB -0.391 41.782 42.059 0.190 0.000 0.910 120 L HN 0.366 nan 8.230 nan 0.000 0.440 121 G N -0.728 108.199 108.800 0.213 0.000 2.453 121 G HA2 -0.040 3.920 3.960 0.000 0.000 0.215 121 G HA3 -0.040 3.920 3.960 0.000 0.000 0.215 121 G C 1.017 176.035 174.900 0.196 0.000 1.147 121 G CA -0.300 44.937 45.100 0.229 0.000 0.802 121 G HN 0.171 nan 8.290 nan 0.000 0.535 122 R N 0.809 121.388 120.500 0.131 0.000 2.827 122 R HA 0.297 4.637 4.340 0.000 0.000 0.269 122 R C 0.398 176.743 176.300 0.074 0.000 1.048 122 R CA 0.339 56.489 56.100 0.084 0.000 1.173 122 R CB 0.531 30.864 30.300 0.054 0.000 1.070 122 R HN 0.343 nan 8.270 nan 0.000 0.498 123 S N -0.951 114.767 115.700 0.031 0.000 2.578 123 S HA 0.055 4.525 4.470 0.000 0.000 0.283 123 S C 1.320 175.880 174.600 -0.067 0.000 1.195 123 S CA -0.453 57.743 58.200 -0.006 0.000 1.050 123 S CB 1.708 64.904 63.200 -0.006 0.000 1.012 123 S HN 0.715 nan 8.310 nan 0.000 0.511 124 T N 0.396 114.871 114.554 -0.131 0.000 2.918 124 T HA -0.177 4.173 4.350 0.000 0.000 0.271 124 T C 1.134 175.605 174.700 -0.381 0.000 1.104 124 T CA 1.437 63.356 62.100 -0.301 0.000 1.114 124 T CB -0.734 67.843 68.868 -0.485 0.000 0.855 124 T HN 0.654 nan 8.240 nan 0.000 0.518 125 N N 1.608 120.170 118.700 -0.230 0.000 2.416 125 N HA 0.009 4.749 4.740 0.000 0.000 0.177 125 N C 1.454 176.884 175.510 -0.133 0.000 1.036 125 N CA 0.598 53.534 53.050 -0.189 0.000 0.901 125 N CB -0.075 38.363 38.487 -0.081 0.000 0.976 125 N HN 0.676 nan 8.380 nan 0.000 0.444 126 Q N 0.441 120.185 119.800 -0.094 0.000 2.212 126 Q HA 0.275 4.615 4.340 0.000 0.000 0.213 126 Q C -0.099 175.874 176.000 -0.046 0.000 0.874 126 Q CA 0.032 55.803 55.803 -0.054 0.000 0.965 126 Q CB 0.531 29.255 28.738 -0.023 0.000 1.074 126 Q HN 0.248 nan 8.270 nan 0.000 0.473 127 L N 0.513 121.692 121.223 -0.073 0.000 2.352 127 L HA 0.393 4.733 4.340 0.000 0.000 0.269 127 L C 0.635 177.497 176.870 -0.014 0.000 1.034 127 L CA -0.867 53.958 54.840 -0.025 0.000 0.806 127 L CB 1.449 43.514 42.059 0.010 0.000 1.244 127 L HN 0.069 nan 8.230 nan 0.000 0.447 128 S N -0.152 115.561 115.700 0.022 0.000 2.681 128 S HA 0.275 4.745 4.470 0.000 0.000 0.270 128 S C 1.133 175.775 174.600 0.070 0.000 1.209 128 S CA -0.176 58.039 58.200 0.026 0.000 0.988 128 S CB 1.318 64.530 63.200 0.020 0.000 1.006 128 S HN 0.782 nan 8.310 nan 0.000 0.558 129 G N 0.352 109.187 108.800 0.059 0.000 2.440 129 G HA2 -0.030 3.930 3.960 0.000 0.000 0.218 129 G HA3 -0.030 3.930 3.960 0.000 0.000 0.218 129 G C 1.278 176.223 174.900 0.075 0.000 1.154 129 G CA 0.656 45.809 45.100 0.088 0.000 0.767 129 G HN 0.995 nan 8.290 nan 0.000 0.552 130 G N 0.176 108.995 108.800 0.033 0.000 2.464 130 G HA2 0.014 3.974 3.960 0.000 0.000 0.217 130 G HA3 0.014 3.974 3.960 0.000 0.000 0.217 130 G C 1.605 176.510 174.900 0.008 0.000 1.138 130 G CA 0.868 45.968 45.100 0.000 0.000 0.793 130 G HN 0.529 nan 8.290 nan 0.000 0.539 131 E N -0.630 119.598 120.200 0.047 0.000 2.072 131 E HA -0.073 4.277 4.350 0.000 0.000 0.190 131 E C 1.968 178.633 176.600 0.108 0.000 0.982 131 E CA 0.333 56.768 56.400 0.057 0.000 0.803 131 E CB -0.266 29.472 29.700 0.063 0.000 0.755 131 E HN 0.644 nan 8.360 nan 0.000 0.453 132 W N 1.995 123.238 121.300 -0.096 0.000 2.358 132 W HA -0.280 4.380 4.660 -0.000 0.000 0.303 132 W C 2.244 178.681 176.519 -0.136 0.000 1.208 132 W CA 1.378 58.642 57.345 -0.134 0.000 1.274 132 W CB 0.126 29.512 29.460 -0.124 0.000 1.138 132 W HN 0.110 nan 8.180 nan 0.000 0.515 133 Q N 0.997 120.661 119.800 -0.227 0.000 2.061 133 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 133 Q C 2.297 178.103 176.000 -0.324 0.000 0.984 133 Q CA 2.224 57.802 55.803 -0.374 0.000 0.846 133 Q CB -0.618 27.993 28.738 -0.212 0.000 0.902 133 Q HN 0.204 nan 8.270 nan 0.000 0.421 134 R N -0.953 119.434 120.500 -0.189 0.000 2.096 134 R HA -0.086 4.254 4.340 0.000 0.000 0.235 134 R C 2.269 178.472 176.300 -0.161 0.000 1.127 134 R CA 1.353 57.365 56.100 -0.148 0.000 0.968 134 R CB -0.332 29.921 30.300 -0.079 0.000 0.861 134 R HN 0.174 nan 8.270 nan 0.000 0.440 135 V N 0.885 120.699 119.914 -0.168 0.000 2.343 135 V HA -0.249 3.871 4.120 0.000 0.000 0.247 135 V C 2.223 178.156 176.094 -0.269 0.000 1.051 135 V CA 1.735 63.949 62.300 -0.144 0.000 1.036 135 V CB -0.417 31.382 31.823 -0.039 0.000 0.654 135 V HN 0.318 nan 8.190 nan 0.000 0.451 136 R N -0.403 119.751 120.500 -0.576 0.000 2.096 136 R HA -0.090 4.250 4.340 0.000 0.000 0.235 136 R C 2.275 178.372 176.300 -0.338 0.000 1.127 136 R CA 1.301 57.069 56.100 -0.554 0.000 0.968 136 R CB -0.420 29.385 30.300 -0.826 0.000 0.861 136 R HN 0.406 nan 8.270 nan 0.000 0.440 137 L N 0.179 121.224 121.223 -0.296 0.000 2.027 137 L HA -0.148 4.192 4.340 0.000 0.000 0.206 137 L C 2.719 179.490 176.870 -0.164 0.000 1.074 137 L CA 1.258 55.970 54.840 -0.213 0.000 0.745 137 L CB -0.589 41.361 42.059 -0.182 0.000 0.898 137 L HN 0.244 nan 8.230 nan 0.000 0.433 138 A N 0.016 122.754 122.820 -0.136 0.000 1.908 138 A HA -0.221 4.099 4.320 0.000 0.000 0.218 138 A C 2.506 180.022 177.584 -0.112 0.000 1.181 138 A CA 1.901 53.886 52.037 -0.087 0.000 0.627 138 A CB -0.803 18.172 19.000 -0.043 0.000 0.818 138 A HN 0.422 nan 8.150 nan 0.000 0.445 139 A N -0.603 122.108 122.820 -0.182 0.000 1.834 139 A HA -0.096 4.224 4.320 0.000 0.000 0.216 139 A C 2.192 179.577 177.584 -0.332 0.000 1.203 139 A CA 1.974 53.781 52.037 -0.383 0.000 0.621 139 A CB -1.354 17.119 19.000 -0.878 0.000 0.841 139 A HN 0.546 nan 8.150 nan 0.000 0.446 140 V N -0.334 119.383 119.914 -0.328 0.000 2.439 140 V HA -0.264 3.856 4.120 0.000 0.000 0.253 140 V C 2.547 178.593 176.094 -0.080 0.000 1.074 140 V CA 2.145 64.349 62.300 -0.160 0.000 1.076 140 V CB -0.529 31.198 31.823 -0.160 0.000 0.664 140 V HN 0.386 nan 8.190 nan 0.000 0.461 141 V N -0.888 118.973 119.914 -0.088 0.000 2.548 141 V HA -0.158 3.962 4.120 0.000 0.000 0.249 141 V C 2.095 178.177 176.094 -0.021 0.000 1.055 141 V CA 1.568 63.843 62.300 -0.043 0.000 1.065 141 V CB -0.227 31.570 31.823 -0.044 0.000 0.681 141 V HN 0.457 nan 8.190 nan 0.000 0.462 142 L N -0.416 120.786 121.223 -0.035 0.000 2.179 142 L HA -0.143 4.197 4.340 0.000 0.000 0.208 142 L C 2.545 179.405 176.870 -0.017 0.000 1.096 142 L CA 1.368 56.199 54.840 -0.016 0.000 0.779 142 L CB -0.448 41.601 42.059 -0.017 0.000 0.922 142 L HN 0.368 nan 8.230 nan 0.000 0.443 143 Q N 0.171 119.954 119.800 -0.029 0.000 2.291 143 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 143 Q C 1.847 177.898 176.000 0.085 0.000 0.976 143 Q CA 1.412 57.183 55.803 -0.052 0.000 0.875 143 Q CB 0.325 29.068 28.738 0.009 0.000 0.927 143 Q HN 0.579 nan 8.270 nan 0.000 0.450 144 I N -0.777 119.840 120.570 0.077 0.000 4.655 144 I HA 0.041 4.211 4.170 0.000 0.000 0.333 144 I C 0.218 176.380 176.117 0.076 0.000 1.312 144 I CA -0.067 61.295 61.300 0.104 0.000 1.270 144 I CB 1.161 39.219 38.000 0.097 0.000 1.318 144 I HN -0.045 nan 8.210 nan 0.000 0.456 145 T N 2.923 117.510 114.554 0.054 0.000 2.849 145 T HA -0.012 4.338 4.350 0.000 0.000 0.289 145 T C -1.617 173.112 174.700 0.049 0.000 1.010 145 T CA -0.549 61.578 62.100 0.045 0.000 1.161 145 T CB 0.857 69.744 68.868 0.033 0.000 0.989 145 T HN 0.012 nan 8.240 nan 0.000 0.523 146 P HA -0.028 nan 4.420 nan 0.000 0.229 146 P C 1.162 178.483 177.300 0.035 0.000 1.150 146 P CA 0.893 64.018 63.100 0.041 0.000 0.765 146 P CB 0.112 31.837 31.700 0.042 0.000 0.783 147 Q N -1.568 118.252 119.800 0.034 0.000 2.378 147 Q HA 0.110 4.450 4.340 0.000 0.000 0.205 147 Q C 1.538 177.557 176.000 0.032 0.000 0.954 147 Q CA 1.086 56.907 55.803 0.030 0.000 0.901 147 Q CB 0.013 28.768 28.738 0.027 0.000 0.981 147 Q HN 0.215 nan 8.270 nan 0.000 0.483 148 A N 0.031 122.874 122.820 0.039 0.000 2.548 148 A HA 0.123 4.443 4.320 0.000 0.000 0.236 148 A C 0.141 177.758 177.584 0.056 0.000 1.246 148 A CA -0.281 51.783 52.037 0.044 0.000 0.993 148 A CB 0.719 19.747 19.000 0.047 0.000 1.209 148 A HN 0.086 nan 8.150 nan 0.000 0.570 149 N N 0.751 119.483 118.700 0.054 0.000 2.576 149 N HA 0.274 5.014 4.740 0.000 0.000 0.269 149 N C -2.620 172.896 175.510 0.010 0.000 1.058 149 N CA -1.628 51.448 53.050 0.043 0.000 0.860 149 N CB 2.177 40.723 38.487 0.098 0.000 1.249 149 N HN -0.031 nan 8.380 nan 0.000 0.525 150 P HA 0.069 nan 4.420 nan 0.000 0.242 150 P C 0.411 177.700 177.300 -0.019 0.000 1.197 150 P CA 0.378 63.476 63.100 -0.004 0.000 0.765 150 P CB 0.438 32.136 31.700 -0.004 0.000 0.936 151 A N -0.219 122.548 122.820 -0.089 0.000 2.390 151 A HA 0.433 4.753 4.320 0.000 0.000 0.232 151 A C 1.358 178.865 177.584 -0.128 0.000 1.233 151 A CA 0.013 51.933 52.037 -0.194 0.000 0.907 151 A CB -0.571 18.090 19.000 -0.564 0.000 0.967 151 A HN 0.245 nan 8.150 nan 0.000 0.512 152 G N -0.458 108.331 108.800 -0.019 0.000 2.361 152 G HA2 0.398 4.358 3.960 0.000 0.000 0.260 152 G HA3 0.398 4.358 3.960 0.000 0.000 0.260 152 G C 0.249 175.234 174.900 0.142 0.000 1.261 152 G CA -0.074 45.070 45.100 0.073 0.000 0.897 152 G HN 0.483 nan 8.290 nan 0.000 0.499 153 Q N 0.658 120.595 119.800 0.227 0.000 2.360 153 Q HA 0.198 4.538 4.340 0.000 0.000 0.261 153 Q C -0.306 175.827 176.000 0.221 0.000 0.802 153 Q CA -0.274 55.675 55.803 0.244 0.000 0.983 153 Q CB 0.984 29.918 28.738 0.327 0.000 1.211 153 Q HN 0.417 nan 8.270 nan 0.000 0.523 154 L N 1.389 122.749 121.223 0.229 0.000 2.409 154 L HA 0.542 4.882 4.340 0.000 0.000 0.272 154 L C -1.952 174.943 176.870 0.042 0.000 0.980 154 L CA -0.917 53.974 54.840 0.085 0.000 0.826 154 L CB 2.000 44.016 42.059 -0.070 0.000 1.268 154 L HN -0.012 nan 8.230 nan 0.000 0.407 155 L N 5.898 127.131 121.223 0.017 0.000 2.325 155 L HA 0.643 4.983 4.340 0.000 0.000 0.281 155 L C -1.595 175.268 176.870 -0.011 0.000 1.004 155 L CA -0.211 54.636 54.840 0.012 0.000 0.823 155 L CB 1.478 43.545 42.059 0.014 0.000 1.236 155 L HN 0.575 nan 8.230 nan 0.000 0.415 156 L N 6.717 127.945 121.223 0.008 0.000 2.294 156 L HA 0.530 4.870 4.340 0.000 0.000 0.283 156 L C -0.970 175.902 176.870 0.003 0.000 1.015 156 L CA -0.443 54.413 54.840 0.027 0.000 0.831 156 L CB 1.336 43.462 42.059 0.111 0.000 1.217 156 L HN 0.494 nan 8.230 nan 0.000 0.420 157 L N 2.992 124.186 121.223 -0.049 0.000 2.325 157 L HA 0.453 4.793 4.340 0.000 0.000 0.281 157 L C -0.620 176.185 176.870 -0.109 0.000 1.004 157 L CA -0.490 54.281 54.840 -0.115 0.000 0.823 157 L CB 2.075 44.063 42.059 -0.117 0.000 1.236 157 L HN 0.458 nan 8.230 nan 0.000 0.415 158 D N 4.589 124.900 120.400 -0.148 0.000 2.443 158 D HA 0.138 4.778 4.640 0.000 0.000 0.221 158 D C 0.029 176.253 176.300 -0.126 0.000 1.097 158 D CA -0.087 53.852 54.000 -0.102 0.000 0.865 158 D CB 0.592 41.347 40.800 -0.075 0.000 1.034 158 D HN 0.589 nan 8.370 nan 0.000 0.511 159 E N 1.694 121.825 120.200 -0.115 0.000 2.271 159 E HA -0.146 4.204 4.350 0.000 0.000 0.223 159 E C -2.098 174.398 176.600 -0.174 0.000 1.223 159 E CA -0.058 56.266 56.400 -0.127 0.000 0.704 159 E CB -0.721 28.923 29.700 -0.093 0.000 1.194 159 E HN 0.500 nan 8.360 nan 0.000 0.375 163 S N -0.690 114.957 115.700 -0.087 0.000 2.929 163 S HA -0.189 4.281 4.470 0.000 0.000 0.271 163 S C 0.009 174.566 174.600 -0.071 0.000 1.295 163 S CA 0.789 58.952 58.200 -0.062 0.000 1.277 163 S CB -1.220 61.955 63.200 -0.042 0.000 1.557 163 S HN 0.500 nan 8.310 nan 0.000 0.666 164 L N 2.334 123.494 121.223 -0.104 0.000 2.325 164 L HA 0.520 4.861 4.340 0.000 0.000 0.279 164 L C 0.654 177.473 176.870 -0.086 0.000 1.054 164 L CA -0.957 53.822 54.840 -0.101 0.000 0.804 164 L CB 0.684 42.660 42.059 -0.138 0.000 1.200 164 L HN 0.214 nan 8.230 nan 0.000 0.436 165 D N 1.242 121.606 120.400 -0.059 0.000 2.447 165 D HA 0.179 4.819 4.640 0.000 0.000 0.265 165 D C 1.010 177.285 176.300 -0.042 0.000 1.250 165 D CA -0.701 53.274 54.000 -0.042 0.000 1.046 165 D CB 0.548 41.333 40.800 -0.025 0.000 1.095 165 D HN 0.153 nan 8.370 nan 0.000 0.555 166 V N -0.073 119.829 119.914 -0.019 0.000 2.255 166 V HA -0.250 3.870 4.120 0.000 0.000 0.247 166 V C 2.532 178.622 176.094 -0.006 0.000 1.051 166 V CA 2.649 64.947 62.300 -0.004 0.000 1.018 166 V CB -1.459 30.371 31.823 0.011 0.000 0.641 166 V HN 0.748 nan 8.190 nan 0.000 0.445 167 A N -0.466 122.350 122.820 -0.007 0.000 1.877 167 A HA -0.292 4.028 4.320 0.000 0.000 0.216 167 A C 2.194 179.767 177.584 -0.017 0.000 1.186 167 A CA 2.032 54.066 52.037 -0.005 0.000 0.620 167 A CB -0.573 18.424 19.000 -0.004 0.000 0.822 167 A HN 0.652 nan 8.150 nan 0.000 0.443 168 Q N -0.754 119.027 119.800 -0.032 0.000 2.291 168 Q HA -0.191 4.149 4.340 0.000 0.000 0.205 168 Q C 2.172 178.132 176.000 -0.067 0.000 0.970 168 Q CA 1.417 57.192 55.803 -0.047 0.000 0.876 168 Q CB -0.153 28.552 28.738 -0.055 0.000 0.935 168 Q HN 0.779 nan 8.270 nan 0.000 0.455 169 Q N -0.251 119.505 119.800 -0.073 0.000 2.083 169 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 169 Q C 2.212 178.179 176.000 -0.055 0.000 0.969 169 Q CA 1.392 57.135 55.803 -0.100 0.000 0.838 169 Q CB 0.167 28.844 28.738 -0.103 0.000 0.900 169 Q HN 0.242 nan 8.270 nan 0.000 0.436 170 S N 0.955 116.644 115.700 -0.019 0.000 2.368 170 S HA -0.196 4.274 4.470 0.000 0.000 0.225 170 S C 2.086 176.684 174.600 -0.003 0.000 1.030 170 S CA 1.007 59.209 58.200 0.004 0.000 0.999 170 S CB -0.384 62.832 63.200 0.027 0.000 0.844 170 S HN 0.500 nan 8.310 nan 0.000 0.459 171 A N 1.475 124.287 122.820 -0.013 0.000 1.892 171 A HA -0.123 4.197 4.320 0.000 0.000 0.218 171 A C 2.144 179.716 177.584 -0.021 0.000 1.188 171 A CA 1.635 53.665 52.037 -0.013 0.000 0.631 171 A CB -0.769 18.218 19.000 -0.021 0.000 0.822 171 A HN 0.417 nan 8.150 nan 0.000 0.447 172 L N -0.070 121.128 121.223 -0.042 0.000 2.056 172 L HA -0.125 4.215 4.340 0.000 0.000 0.207 172 L C 1.716 178.572 176.870 -0.023 0.000 1.078 172 L CA 2.299 57.111 54.840 -0.048 0.000 0.749 172 L CB -0.668 41.339 42.059 -0.087 0.000 0.901 172 L HN 0.346 nan 8.230 nan 0.000 0.433 173 D N -0.036 120.349 120.400 -0.026 0.000 2.104 173 D HA -0.224 4.416 4.640 0.000 0.000 0.194 173 D C 2.086 178.409 176.300 0.039 0.000 0.994 173 D CA 1.461 55.451 54.000 -0.016 0.000 0.830 173 D CB -0.044 40.680 40.800 -0.126 0.000 0.959 173 D HN 0.410 nan 8.370 nan 0.000 0.452 174 K N 0.283 120.705 120.400 0.036 0.000 2.103 174 K HA -0.101 4.219 4.320 0.000 0.000 0.207 174 K C 2.315 178.935 176.600 0.035 0.000 1.048 174 K CA 0.743 57.056 56.287 0.044 0.000 0.930 174 K CB -0.060 32.459 32.500 0.033 0.000 0.716 174 K HN 0.231 nan 8.250 nan 0.000 0.444 175 I N 0.889 121.471 120.570 0.020 0.000 2.439 175 I HA -0.222 3.948 4.170 0.000 0.000 0.251 175 I C 2.102 178.234 176.117 0.026 0.000 1.139 175 I CA 0.904 62.214 61.300 0.016 0.000 1.438 175 I CB -0.142 37.858 38.000 -0.001 0.000 1.085 175 I HN 0.114 nan 8.210 nan 0.000 0.427 176 L N 0.274 121.517 121.223 0.033 0.000 2.072 176 L HA -0.137 4.203 4.340 0.000 0.000 0.205 176 L C 2.833 179.742 176.870 0.066 0.000 1.079 176 L CA 1.487 56.356 54.840 0.048 0.000 0.752 176 L CB -0.606 41.488 42.059 0.059 0.000 0.906 176 L HN 0.319 nan 8.230 nan 0.000 0.436 177 S N 0.269 116.012 115.700 0.073 0.000 2.383 177 S HA -0.136 4.334 4.470 0.000 0.000 0.227 177 S C 2.162 176.804 174.600 0.069 0.000 1.026 177 S CA 0.804 59.051 58.200 0.079 0.000 0.981 177 S CB -0.434 62.813 63.200 0.078 0.000 0.818 177 S HN 0.338 nan 8.310 nan 0.000 0.472 178 A N 2.107 124.959 122.820 0.054 0.000 1.902 178 A HA 0.140 4.460 4.320 0.000 0.000 0.217 178 A C 2.317 179.929 177.584 0.045 0.000 1.181 178 A CA 1.355 53.419 52.037 0.045 0.000 0.623 178 A CB -0.826 18.195 19.000 0.036 0.000 0.818 178 A HN 0.534 nan 8.150 nan 0.000 0.443 179 L N 0.204 121.455 121.223 0.047 0.000 2.056 179 L HA -0.166 4.174 4.340 0.000 0.000 0.207 179 L C 3.031 179.935 176.870 0.057 0.000 1.078 179 L CA 1.665 56.533 54.840 0.047 0.000 0.749 179 L CB -0.486 41.599 42.059 0.044 0.000 0.901 179 L HN 0.621 nan 8.230 nan 0.000 0.433 180 S N -1.013 114.730 115.700 0.072 0.000 2.428 180 S HA -0.203 4.267 4.470 0.000 0.000 0.230 180 S C 1.828 176.468 174.600 0.067 0.000 1.014 180 S CA 0.726 58.977 58.200 0.084 0.000 0.957 180 S CB -0.242 63.045 63.200 0.145 0.000 0.784 180 S HN 0.448 nan 8.310 nan 0.000 0.499 181 Q N 0.534 120.372 119.800 0.064 0.000 2.291 181 Q HA 0.043 4.383 4.340 0.000 0.000 0.205 181 Q C 1.671 177.692 176.000 0.035 0.000 0.970 181 Q CA 1.062 56.894 55.803 0.048 0.000 0.876 181 Q CB -0.125 28.641 28.738 0.046 0.000 0.935 181 Q HN 0.714 nan 8.270 nan 0.000 0.455 182 Q N -1.243 118.580 119.800 0.038 0.000 2.280 182 Q HA 0.143 4.483 4.340 0.000 0.000 0.202 182 Q C 0.528 176.550 176.000 0.037 0.000 0.903 182 Q CA 0.340 56.164 55.803 0.035 0.000 0.948 182 Q CB 0.936 29.695 28.738 0.036 0.000 1.058 182 Q HN 0.478 nan 8.270 nan 0.000 0.493 183 G N 0.857 109.678 108.800 0.036 0.000 2.175 183 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 183 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 183 G C -0.222 174.709 174.900 0.051 0.000 0.982 183 G CA -0.241 44.881 45.100 0.037 0.000 0.641 183 G HN 0.303 nan 8.290 nan 0.000 0.527 184 L N 1.614 122.871 121.223 0.057 0.000 2.349 184 L HA 0.744 5.084 4.340 0.000 0.000 0.275 184 L C 0.783 177.691 176.870 0.064 0.000 1.115 184 L CA 0.433 55.314 54.840 0.069 0.000 0.820 184 L CB 1.034 43.132 42.059 0.066 0.000 1.135 184 L HN 0.667 nan 8.230 nan 0.000 0.445 185 A N 6.776 129.637 122.820 0.068 0.000 2.289 185 A HA 0.655 4.975 4.320 0.000 0.000 0.298 185 A C -0.516 177.086 177.584 0.030 0.000 1.208 185 A CA -0.401 51.664 52.037 0.047 0.000 0.845 185 A CB -0.032 18.995 19.000 0.045 0.000 1.125 185 A HN 0.672 nan 8.150 nan 0.000 0.517 186 I N 3.162 123.749 120.570 0.030 0.000 2.433 186 I HA 0.510 4.680 4.170 0.000 0.000 0.292 186 I C -0.426 175.686 176.117 -0.009 0.000 1.001 186 I CA -0.620 60.692 61.300 0.020 0.000 1.119 186 I CB 1.862 39.894 38.000 0.054 0.000 1.289 186 I HN 0.375 nan 8.210 nan 0.000 0.438 190 S N 1.556 117.186 115.700 -0.117 0.000 2.610 190 S HA 0.514 4.984 4.470 0.000 0.000 0.273 190 S C 0.657 175.244 174.600 -0.022 0.000 1.274 190 S CA -0.474 57.659 58.200 -0.113 0.000 1.023 190 S CB 0.228 63.441 63.200 0.020 0.000 0.962 190 S HN 0.945 nan 8.310 nan 0.000 0.523 191 H N 0.082 119.069 119.070 -0.137 0.000 3.170 191 H HA 0.388 4.944 4.556 0.000 0.000 0.264 191 H C -0.628 174.662 175.328 -0.062 0.000 1.113 191 H CA -0.165 55.816 56.048 -0.111 0.000 1.194 191 H CB 0.595 30.249 29.762 -0.180 0.000 1.553 191 H HN 0.580 nan 8.280 nan 0.000 0.538 192 D N 0.706 120.799 120.400 -0.513 0.000 2.937 192 D HA 0.110 4.750 4.640 0.000 0.000 0.215 192 D C 0.584 176.798 176.300 -0.144 0.000 1.274 192 D CA -0.463 53.343 54.000 -0.323 0.000 0.869 192 D CB 2.257 42.796 40.800 -0.435 0.000 1.675 192 D HN 0.057 nan 8.370 nan 0.000 0.538 193 L N 2.606 123.774 121.223 -0.092 0.000 2.017 193 L HA -0.140 4.200 4.340 0.000 0.000 0.208 193 L C 2.033 178.888 176.870 -0.026 0.000 1.073 193 L CA 0.943 55.739 54.840 -0.072 0.000 0.745 193 L CB -0.376 41.585 42.059 -0.163 0.000 0.894 193 L HN 0.424 nan 8.230 nan 0.000 0.432 194 N N -0.760 117.931 118.700 -0.015 0.000 2.244 194 N HA -0.212 4.528 4.740 0.000 0.000 0.183 194 N C 1.775 177.313 175.510 0.047 0.000 1.016 194 N CA 1.210 54.265 53.050 0.009 0.000 0.866 194 N CB -0.404 38.090 38.487 0.012 0.000 0.980 194 N HN 0.454 nan 8.380 nan 0.000 0.430 195 H N 0.394 119.451 119.070 -0.022 0.000 2.353 195 H HA -0.014 4.542 4.556 0.000 0.000 0.300 195 H C 1.631 177.053 175.328 0.155 0.000 1.090 195 H CA 2.156 58.251 56.048 0.078 0.000 1.327 195 H CB -0.111 29.570 29.762 -0.136 0.000 1.383 195 H HN 0.021 nan 8.280 nan 0.000 0.508 196 T N 0.887 115.555 114.554 0.189 0.000 2.708 196 T HA -0.122 4.228 4.350 0.000 0.000 0.266 196 T C 2.220 176.874 174.700 -0.076 0.000 1.037 196 T CA 1.365 63.548 62.100 0.138 0.000 1.146 196 T CB -0.348 68.663 68.868 0.237 0.000 0.865 196 T HN 0.236 nan 8.240 nan 0.000 0.435 197 L N 0.360 121.555 121.223 -0.047 0.000 2.042 197 L HA -0.150 4.190 4.340 0.000 0.000 0.210 197 L C 2.857 179.653 176.870 -0.123 0.000 1.076 197 L CA 1.551 56.347 54.840 -0.074 0.000 0.749 197 L CB -0.392 41.642 42.059 -0.041 0.000 0.893 197 L HN 0.181 nan 8.230 nan 0.000 0.432 198 R N -1.171 119.243 120.500 -0.143 0.000 2.055 198 R HA -0.099 4.241 4.340 0.000 0.000 0.226 198 R C 2.213 178.242 176.300 -0.452 0.000 1.135 198 R CA 1.144 57.087 56.100 -0.262 0.000 0.959 198 R CB -0.062 30.081 30.300 -0.262 0.000 0.854 198 R HN 0.434 nan 8.270 nan 0.000 0.431 199 H N -0.894 117.969 119.070 -0.345 0.000 2.563 199 H HA 0.276 4.832 4.556 -0.000 0.000 0.264 199 H C 0.064 175.122 175.328 -0.450 0.000 0.957 199 H CA 0.449 56.271 56.048 -0.376 0.000 1.173 199 H CB 0.619 30.102 29.762 -0.465 0.000 1.420 199 H HN 0.223 nan 8.280 nan 0.000 0.551 200 A N 0.039 122.588 122.820 -0.452 0.000 2.294 200 A HA 0.395 4.715 4.320 0.000 0.000 0.330 200 A C 0.042 177.348 177.584 -0.463 0.000 1.133 200 A CA -0.521 51.148 52.037 -0.614 0.000 0.836 200 A CB 0.979 19.364 19.000 -1.025 0.000 1.190 200 A HN 0.280 nan 8.150 nan 0.000 0.492 201 H N 0.262 119.228 119.070 -0.174 0.000 2.355 201 H HA 0.194 4.750 4.556 0.000 0.000 0.312 201 H C 0.582 175.863 175.328 -0.078 0.000 1.051 201 H CA 0.601 56.589 56.048 -0.100 0.000 1.389 201 H CB 0.218 29.942 29.762 -0.064 0.000 1.455 201 H HN 0.427 nan 8.280 nan 0.000 0.575 202 R N 0.526 121.060 120.500 0.056 0.000 2.875 202 R HA 0.809 5.149 4.340 0.000 0.000 0.251 202 R C -0.957 175.339 176.300 -0.006 0.000 1.123 202 R CA -0.756 55.370 56.100 0.044 0.000 1.064 202 R CB 1.812 32.151 30.300 0.065 0.000 1.205 202 R HN 0.286 nan 8.270 nan 0.000 0.503 203 A N 0.639 123.509 122.820 0.084 0.000 2.555 203 A HA 0.557 4.877 4.320 0.000 0.000 0.297 203 A C -2.089 175.701 177.584 0.343 0.000 1.060 203 A CA -0.768 51.336 52.037 0.112 0.000 0.710 203 A CB 1.093 20.149 19.000 0.094 0.000 1.282 203 A HN 0.489 nan 8.150 nan 0.000 0.399 204 W N 1.981 123.308 121.300 0.046 0.000 2.417 204 W HA 0.562 5.222 4.660 -0.000 0.000 0.315 204 W C -0.419 176.114 176.519 0.023 0.000 1.045 204 W CA -1.169 56.192 57.345 0.026 0.000 1.221 204 W CB 1.546 31.019 29.460 0.022 0.000 1.309 204 W HN 0.605 nan 8.180 nan 0.000 0.453 205 L N 5.375 126.723 121.223 0.209 0.000 2.257 205 L HA 0.503 4.843 4.340 0.000 0.000 0.290 205 L C -0.535 176.372 176.870 0.062 0.000 1.044 205 L CA -0.429 54.475 54.840 0.107 0.000 0.810 205 L CB 0.554 42.652 42.059 0.065 0.000 1.193 205 L HN 0.273 nan 8.230 nan 0.000 0.425 206 L N 5.077 126.322 121.223 0.036 0.000 2.303 206 L HA 0.645 4.985 4.340 0.000 0.000 0.266 206 L C -0.574 176.258 176.870 -0.063 0.000 1.011 206 L CA -0.908 53.934 54.840 0.004 0.000 0.818 206 L CB 2.127 44.211 42.059 0.042 0.000 1.326 206 L HN 0.474 nan 8.230 nan 0.000 0.435 207 K N 0.324 120.689 120.400 -0.059 0.000 2.616 207 K HA 0.367 4.687 4.320 0.000 0.000 0.255 207 K C 0.148 176.718 176.600 -0.049 0.000 0.995 207 K CA 0.142 56.379 56.287 -0.083 0.000 0.860 207 K CB 1.639 34.082 32.500 -0.096 0.000 1.264 207 K HN 0.792 nan 8.250 nan 0.000 0.451 208 G N 2.468 111.243 108.800 -0.042 0.000 2.203 208 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 208 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 208 G C 0.759 175.649 174.900 -0.016 0.000 1.012 208 G CA 0.847 45.932 45.100 -0.024 0.000 0.749 208 G HN 1.573 nan 8.290 nan 0.000 0.512 209 G N -1.985 106.807 108.800 -0.013 0.000 2.194 209 G HA2 -0.190 3.770 3.960 0.000 0.000 0.236 209 G HA3 -0.190 3.770 3.960 0.000 0.000 0.236 209 G C 0.566 175.460 174.900 -0.010 0.000 0.987 209 G CA 1.158 46.255 45.100 -0.004 0.000 0.635 209 G HN 0.978 nan 8.290 nan 0.000 0.520 213 A N -0.948 121.869 122.820 -0.006 0.000 2.556 213 A HA 0.921 5.241 4.320 0.000 0.000 0.294 213 A C -1.026 176.569 177.584 0.018 0.000 1.091 213 A CA 0.006 52.047 52.037 0.006 0.000 0.704 213 A CB 2.086 21.103 19.000 0.028 0.000 1.300 213 A HN -0.017 nan 8.150 nan 0.000 0.406 214 S N -0.625 115.088 115.700 0.022 0.000 2.563 214 S HA 0.751 5.221 4.470 0.000 0.000 0.279 214 S C -0.282 174.371 174.600 0.089 0.000 1.155 214 S CA 0.860 59.094 58.200 0.056 0.000 0.928 214 S CB 0.971 64.093 63.200 -0.130 0.000 1.107 214 S HN 2.815 nan 8.310 nan 0.000 0.462 215 G N 3.550 112.452 108.800 0.171 0.000 2.302 215 G HA2 0.146 4.106 3.960 0.000 0.000 0.264 215 G HA3 0.146 4.106 3.960 0.000 0.000 0.264 215 G C -1.515 173.452 174.900 0.111 0.000 1.335 215 G CA -1.057 44.118 45.100 0.124 0.000 0.982 215 G HN 0.833 nan 8.290 nan 0.000 0.473 216 R N 0.806 121.349 120.500 0.072 0.000 2.638 216 R HA 0.147 4.487 4.340 0.000 0.000 0.268 216 R C 2.238 178.561 176.300 0.039 0.000 1.006 216 R CA 0.218 56.349 56.100 0.053 0.000 1.088 216 R CB 0.511 30.833 30.300 0.036 0.000 0.950 216 R HN 0.682 nan 8.270 nan 0.000 0.419 217 R N 3.140 123.648 120.500 0.015 0.000 2.103 217 R HA -0.219 4.121 4.340 0.000 0.000 0.242 217 R C 0.761 177.057 176.300 -0.007 0.000 1.142 217 R CA 2.122 58.217 56.100 -0.008 0.000 0.960 217 R CB -0.531 29.731 30.300 -0.064 0.000 0.858 217 R HN 0.676 nan 8.270 nan 0.000 0.439 218 E N 1.282 121.476 120.200 -0.010 0.000 2.204 218 E HA -0.124 4.226 4.350 0.000 0.000 0.195 218 E C 1.766 178.366 176.600 0.001 0.000 0.990 218 E CA 1.525 57.920 56.400 -0.009 0.000 0.821 218 E CB -0.188 29.505 29.700 -0.011 0.000 0.750 218 E HN 0.640 nan 8.360 nan 0.000 0.477 219 E N 0.025 120.232 120.200 0.011 0.000 2.299 219 E HA -0.015 4.335 4.350 0.000 0.000 0.193 219 E C 1.644 178.256 176.600 0.021 0.000 0.998 219 E CA 0.417 56.827 56.400 0.016 0.000 0.851 219 E CB 0.349 30.061 29.700 0.021 0.000 0.795 219 E HN 0.087 nan 8.360 nan 0.000 0.492 220 V N 0.863 120.793 119.914 0.028 0.000 2.500 220 V HA -0.045 4.075 4.120 0.000 0.000 0.243 220 V C 1.194 177.299 176.094 0.018 0.000 1.039 220 V CA 0.757 63.079 62.300 0.036 0.000 1.053 220 V CB -0.005 31.858 31.823 0.067 0.000 0.695 220 V HN 0.236 nan 8.190 nan 0.000 0.463 221 L N 3.084 124.306 121.223 -0.001 0.000 2.480 221 L HA 0.246 4.586 4.340 0.000 0.000 0.243 221 L C 0.377 177.219 176.870 -0.046 0.000 1.315 221 L CA 0.053 54.870 54.840 -0.038 0.000 1.231 221 L CB -0.893 41.133 42.059 -0.055 0.000 1.444 221 L HN 0.425 nan 8.230 nan 0.000 0.409 222 T N -3.299 111.241 114.554 -0.023 0.000 2.888 222 T HA 0.406 4.756 4.350 0.000 0.000 0.284 222 T C -1.676 173.031 174.700 0.012 0.000 1.017 222 T CA -2.034 60.064 62.100 -0.002 0.000 1.022 222 T CB 2.266 71.143 68.868 0.014 0.000 1.013 222 T HN -0.008 nan 8.240 nan 0.000 0.465 223 P HA -0.108 nan 4.420 nan 0.000 0.216 223 P C -1.238 176.135 177.300 0.121 0.000 1.154 223 P CA 1.869 65.043 63.100 0.124 0.000 0.865 223 P CB -1.347 30.434 31.700 0.135 0.000 0.789 224 P HA -0.137 nan 4.420 nan 0.000 0.216 224 P C 1.534 178.875 177.300 0.068 0.000 1.153 224 P CA 1.325 64.467 63.100 0.071 0.000 0.844 224 P CB -0.375 31.354 31.700 0.048 0.000 0.787 225 N N 0.168 118.899 118.700 0.052 0.000 2.106 225 N HA -0.053 4.687 4.740 0.000 0.000 0.188 225 N C 2.024 177.575 175.510 0.068 0.000 1.029 225 N CA 0.943 54.020 53.050 0.045 0.000 0.848 225 N CB -0.846 37.658 38.487 0.029 0.000 1.007 225 N HN 0.191 nan 8.380 nan 0.000 0.423 226 L N 0.696 121.963 121.223 0.073 0.000 2.191 226 L HA -0.073 4.267 4.340 0.000 0.000 0.212 226 L C 2.332 179.376 176.870 0.289 0.000 1.103 226 L CA 0.718 55.635 54.840 0.128 0.000 0.769 226 L CB -0.359 41.606 42.059 -0.155 0.000 0.908 226 L HN 0.112 nan 8.230 nan 0.000 0.438 227 A N -0.489 122.473 122.820 0.236 0.000 1.897 227 A HA -0.200 4.120 4.320 0.000 0.000 0.215 227 A C 2.233 179.910 177.584 0.155 0.000 1.181 227 A CA 1.172 53.344 52.037 0.225 0.000 0.620 227 A CB -0.306 18.788 19.000 0.158 0.000 0.821 227 A HN 0.436 nan 8.150 nan 0.000 0.443 228 Q N -0.662 119.200 119.800 0.103 0.000 2.119 228 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 228 Q C 2.401 178.420 176.000 0.031 0.000 0.972 228 Q CA 1.238 57.074 55.803 0.056 0.000 0.847 228 Q CB -0.303 28.454 28.738 0.032 0.000 0.903 228 Q HN 0.686 nan 8.270 nan 0.000 0.433 229 A N 0.002 122.835 122.820 0.022 0.000 1.854 229 A HA -0.124 4.196 4.320 0.000 0.000 0.214 229 A C 1.395 178.864 177.584 -0.193 0.000 1.192 229 A CA 1.060 53.022 52.037 -0.125 0.000 0.611 229 A CB -0.549 18.327 19.000 -0.207 0.000 0.832 229 A HN 0.377 nan 8.150 nan 0.000 0.442 230 Y N -0.532 119.831 120.300 0.106 0.000 2.478 230 Y HA 0.385 4.934 4.550 -0.000 0.000 0.261 230 Y C 1.663 177.627 175.900 0.106 0.000 1.127 230 Y CA 0.105 58.282 58.100 0.129 0.000 1.288 230 Y CB -0.137 38.457 38.460 0.224 0.000 1.084 230 Y HN 0.552 nan 8.280 nan 0.000 0.530 234 F N 0.301 120.256 119.950 0.008 0.000 2.593 234 F HA 0.592 5.120 4.527 0.001 0.000 0.320 234 F C 0.483 176.284 175.800 0.002 0.000 1.060 234 F CA -0.738 57.260 58.000 -0.004 0.000 0.940 234 F CB 1.989 40.985 39.000 -0.008 0.000 1.268 234 F HN 0.179 nan 8.300 nan 0.000 0.475 235 R N 1.210 121.818 120.500 0.180 0.000 2.670 235 R HA 0.649 4.989 4.340 0.000 0.000 0.289 235 R C -1.164 175.198 176.300 0.103 0.000 0.965 235 R CA -0.923 55.240 56.100 0.105 0.000 0.899 235 R CB 1.785 32.118 30.300 0.055 0.000 1.173 235 R HN 0.799 nan 8.270 nan 0.000 0.456 236 R N 4.347 124.890 120.500 0.073 0.000 2.393 236 R HA 0.400 4.740 4.340 0.000 0.000 0.310 236 R C -1.170 175.154 176.300 0.039 0.000 0.968 236 R CA -0.433 55.699 56.100 0.053 0.000 0.867 236 R CB 0.853 31.177 30.300 0.040 0.000 1.124 236 R HN 0.490 nan 8.270 nan 0.000 0.450 237 L N 4.461 125.705 121.223 0.035 0.000 2.366 237 L HA 0.406 4.746 4.340 0.000 0.000 0.266 237 L C -1.008 175.880 176.870 0.030 0.000 1.010 237 L CA -0.912 53.945 54.840 0.029 0.000 0.879 237 L CB 1.653 43.728 42.059 0.027 0.000 1.228 237 L HN 0.483 nan 8.230 nan 0.000 0.439 238 D N 5.294 125.709 120.400 0.026 0.000 2.411 238 D HA 0.521 5.161 4.640 0.000 0.000 0.225 238 D C -0.207 176.110 176.300 0.028 0.000 1.156 238 D CA 0.288 54.304 54.000 0.026 0.000 0.874 238 D CB 1.618 42.427 40.800 0.015 0.000 1.034 238 D HN 0.321 nan 8.370 nan 0.000 0.502 239 I N 0.978 121.574 120.570 0.044 0.000 2.499 239 I HA 0.121 4.291 4.170 0.000 0.000 0.288 239 I C 0.344 176.500 176.117 0.066 0.000 1.048 239 I CA -0.651 60.675 61.300 0.043 0.000 1.062 239 I CB 1.690 39.713 38.000 0.039 0.000 1.238 239 I HN 0.208 nan 8.210 nan 0.000 0.426 240 E N 4.083 124.306 120.200 0.038 0.000 2.513 240 E HA -0.267 4.083 4.350 0.000 0.000 0.257 240 E C 1.023 177.606 176.600 -0.027 0.000 1.098 240 E CA 0.517 56.936 56.400 0.031 0.000 0.752 240 E CB -1.364 28.390 29.700 0.090 0.000 1.324 240 E HN 1.252 nan 8.360 nan 0.000 0.403 241 G N 0.048 108.821 108.800 -0.044 0.000 2.900 241 G HA2 -0.389 3.571 3.960 0.000 0.000 0.223 241 G HA3 -0.389 3.571 3.960 0.000 0.000 0.223 241 G C 0.236 175.073 174.900 -0.105 0.000 1.293 241 G CA 0.395 45.429 45.100 -0.109 0.000 0.792 241 G HN 0.484 nan 8.290 nan 0.000 0.527 242 H N 2.703 121.752 119.070 -0.034 0.000 3.094 242 H HA 0.267 4.823 4.556 0.000 0.000 0.320 242 H C 1.360 176.668 175.328 -0.033 0.000 1.000 242 H CA 0.852 56.876 56.048 -0.042 0.000 1.413 242 H CB 0.322 30.064 29.762 -0.034 0.000 1.405 242 H HN 0.511 nan 8.280 nan 0.000 0.586 246 I N 0.759 121.441 120.570 0.187 0.000 2.649 246 I HA 0.235 4.405 4.170 0.000 0.000 0.289 246 I C -0.207 175.958 176.117 0.080 0.000 1.222 246 I CA -0.463 60.910 61.300 0.121 0.000 1.046 246 I CB 2.545 40.575 38.000 0.050 0.000 1.272 246 I HN 0.636 nan 8.210 nan 0.000 0.425 247 S N 2.555 118.215 115.700 -0.067 0.000 2.572 247 S HA 0.158 4.628 4.470 0.000 0.000 0.279 247 S C 0.712 175.176 174.600 -0.226 0.000 1.341 247 S CA -0.308 57.653 58.200 -0.399 0.000 1.043 247 S CB 1.372 64.314 63.200 -0.430 0.000 0.887 247 S HN 0.681 nan 8.310 nan 0.000 0.516 248 T N 2.086 116.488 114.554 -0.253 0.000 2.976 248 T HA 0.196 4.546 4.350 0.000 0.000 0.257 248 T C 0.985 175.617 174.700 -0.114 0.000 1.051 248 T CA 0.463 62.482 62.100 -0.135 0.000 1.141 248 T CB -0.300 68.506 68.868 -0.103 0.000 0.881 248 T HN 0.550 nan 8.240 nan 0.000 0.461 249 I N 0.000 120.485 120.570 -0.142 0.000 2.984 249 I HA 0.000 4.170 4.170 0.000 0.000 0.288 249 I CA 0.000 61.240 61.300 -0.100 0.000 1.566 249 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494