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 3q62_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAMVDKRES YTKEDLEASG RGELFGAGGP PLPAGNMLMM DRIVKMIEDG DATA SEQUENCE GSHNKGYVEA ELDINPDLWF FGCHFIGDPV MPGCLGLDAM WQLVGFYLGW DATA SEQUENCE LGGEGKGRAL GVGEVKFTGQ VLPDAKKVTY RINFKRVIMX XLIMGVADGE DATA SEQUENCE VLVDGKVIYT ATDLKVGLFK DT 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 0.000 174.546 174.600 -0.090 0.000 1.055 -2 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 -2 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 -1 N N 1.815 120.445 118.700 -0.116 0.000 2.476 -1 N HA 0.657 5.407 4.740 0.017 0.000 0.257 -1 N C 0.416 175.850 175.510 -0.127 0.000 0.970 -1 N CA 0.060 53.045 53.050 -0.108 0.000 0.938 -1 N CB 1.528 39.946 38.487 -0.115 0.000 1.144 -1 N HN 0.701 nan 8.380 nan 0.000 0.500 0 A N 3.955 126.719 122.820 -0.094 0.000 2.169 0 A HA 0.139 4.469 4.320 0.017 0.000 0.212 0 A C 0.892 178.428 177.584 -0.081 0.000 1.153 0 A CA 0.470 52.450 52.037 -0.095 0.000 0.756 0 A CB -0.264 18.693 19.000 -0.071 0.000 0.813 0 A HN 0.720 nan 8.150 nan 0.000 0.471 1 M N 1.583 121.147 119.600 -0.060 0.000 3.690 1 M HA 0.215 4.705 4.480 0.017 0.000 0.209 1 M C -1.168 175.128 176.300 -0.007 0.000 1.403 1 M CA 0.149 55.434 55.300 -0.024 0.000 1.621 1 M CB 0.146 32.746 32.600 -0.000 0.000 1.056 1 M HN -0.023 nan 8.290 nan 0.000 0.593 2 V N 0.199 120.083 119.914 -0.050 0.000 2.448 2 V HA 0.218 4.348 4.120 0.017 0.000 0.295 2 V C -0.300 175.817 176.094 0.038 0.000 1.025 2 V CA -0.838 61.440 62.300 -0.037 0.000 0.859 2 V CB 2.108 33.750 31.823 -0.301 0.000 0.988 2 V HN 0.322 nan 8.190 nan 0.000 0.431 3 D N 4.616 125.140 120.400 0.206 0.000 2.453 3 D HA 0.118 4.768 4.640 0.017 0.000 0.223 3 D C -0.025 176.482 176.300 0.345 0.000 1.183 3 D CA 0.002 54.141 54.000 0.232 0.000 0.933 3 D CB 0.436 41.400 40.800 0.273 0.000 1.038 3 D HN 0.478 nan 8.370 nan 0.000 0.513 4 K N 4.438 124.920 120.400 0.137 0.000 2.292 4 K HA 0.358 4.688 4.320 0.017 0.000 0.270 4 K C -0.278 176.428 176.600 0.177 0.000 1.062 4 K CA -0.540 55.765 56.287 0.031 0.000 0.916 4 K CB 0.622 32.835 32.500 -0.478 0.000 1.166 4 K HN 0.323 nan 8.250 nan 0.000 0.458 5 R N 1.969 122.744 120.500 0.459 0.000 2.912 5 R HA 0.135 4.486 4.340 0.017 0.000 0.262 5 R C 0.249 176.711 176.300 0.271 0.000 1.057 5 R CA -0.739 55.463 56.100 0.169 0.000 0.981 5 R CB 1.202 31.415 30.300 -0.145 0.000 1.201 5 R HN 0.567 nan 8.270 nan 0.000 0.484 6 E N 0.143 120.416 120.200 0.121 0.000 2.371 6 E HA -0.016 4.344 4.350 0.017 0.000 0.194 6 E C -0.472 176.124 176.600 -0.007 0.000 1.012 6 E CA 0.387 56.873 56.400 0.143 0.000 0.860 6 E CB 0.450 30.225 29.700 0.126 0.000 0.811 6 E HN 0.493 nan 8.360 nan 0.000 0.502 7 S N -1.506 114.078 115.700 -0.192 0.000 2.579 7 S HA 0.528 5.008 4.470 0.017 0.000 0.272 7 S C -1.271 173.078 174.600 -0.418 0.000 1.141 7 S CA -0.982 57.117 58.200 -0.169 0.000 0.843 7 S CB 0.957 64.126 63.200 -0.052 0.000 1.122 7 S HN 0.083 nan 8.310 nan 0.000 0.468 8 Y N 0.550 120.893 120.300 0.070 0.000 2.492 8 Y HA 0.612 5.172 4.550 0.016 0.000 0.346 8 Y C 0.807 176.721 175.900 0.023 0.000 0.997 8 Y CA -0.519 57.621 58.100 0.067 0.000 1.025 8 Y CB 2.337 40.836 38.460 0.066 0.000 1.263 8 Y HN 1.022 nan 8.280 nan 0.000 0.454 9 T N -2.020 112.644 114.554 0.183 0.000 2.849 9 T HA 0.254 4.614 4.350 0.017 0.000 0.276 9 T C 1.134 175.884 174.700 0.084 0.000 0.971 9 T CA -0.645 61.517 62.100 0.103 0.000 0.949 9 T CB 1.223 70.139 68.868 0.080 0.000 1.093 9 T HN 0.561 nan 8.240 nan 0.000 0.545 10 K N 0.202 120.635 120.400 0.054 0.000 2.097 10 K HA -0.098 4.233 4.320 0.017 0.000 0.206 10 K C 2.190 178.813 176.600 0.037 0.000 1.049 10 K CA 1.863 58.172 56.287 0.037 0.000 0.933 10 K CB -0.572 31.947 32.500 0.032 0.000 0.717 10 K HN 0.802 nan 8.250 nan 0.000 0.442 11 E N 0.038 120.266 120.200 0.048 0.000 2.077 11 E HA -0.214 4.147 4.350 0.017 0.000 0.193 11 E C 1.159 177.792 176.600 0.054 0.000 0.989 11 E CA 1.577 58.004 56.400 0.046 0.000 0.800 11 E CB -0.038 29.692 29.700 0.050 0.000 0.746 11 E HN 0.367 nan 8.360 nan 0.000 0.452 12 D N 0.450 120.904 120.400 0.090 0.000 2.117 12 D HA -0.156 4.494 4.640 0.017 0.000 0.197 12 D C 2.126 178.439 176.300 0.022 0.000 0.987 12 D CA 0.826 54.895 54.000 0.114 0.000 0.829 12 D CB -0.133 40.842 40.800 0.292 0.000 0.961 12 D HN 0.298 nan 8.370 nan 0.000 0.460 13 L N 0.751 121.973 121.223 -0.002 0.000 2.093 13 L HA -0.120 4.231 4.340 0.017 0.000 0.208 13 L C 2.303 179.151 176.870 -0.036 0.000 1.085 13 L CA 1.039 55.843 54.840 -0.060 0.000 0.755 13 L CB -0.420 41.598 42.059 -0.068 0.000 0.904 13 L HN -0.003 nan 8.230 nan 0.000 0.435 14 E N 0.507 120.701 120.200 -0.011 0.000 2.072 14 E HA -0.180 4.180 4.350 0.017 0.000 0.191 14 E C 2.351 178.944 176.600 -0.012 0.000 0.985 14 E CA 1.107 57.503 56.400 -0.007 0.000 0.801 14 E CB -0.155 29.547 29.700 0.005 0.000 0.750 14 E HN 0.472 nan 8.360 nan 0.000 0.452 15 A N 1.056 123.871 122.820 -0.007 0.000 1.908 15 A HA -0.238 4.093 4.320 0.017 0.000 0.218 15 A C 2.271 179.828 177.584 -0.046 0.000 1.181 15 A CA 1.837 53.866 52.037 -0.013 0.000 0.627 15 A CB -0.731 18.273 19.000 0.006 0.000 0.818 15 A HN 0.240 nan 8.150 nan 0.000 0.445 16 S N -0.415 115.240 115.700 -0.076 0.000 2.370 16 S HA -0.084 4.396 4.470 0.017 0.000 0.226 16 S C 2.056 176.613 174.600 -0.071 0.000 1.033 16 S CA 1.880 60.004 58.200 -0.128 0.000 1.011 16 S CB -0.780 62.352 63.200 -0.113 0.000 0.852 16 S HN 0.735 nan 8.310 nan 0.000 0.457 17 G N 0.763 109.539 108.800 -0.040 0.000 2.462 17 G HA2 -0.149 3.821 3.960 0.017 0.000 0.220 17 G HA3 -0.149 3.821 3.960 0.017 0.000 0.220 17 G C 1.509 176.398 174.900 -0.018 0.000 1.121 17 G CA 0.335 45.422 45.100 -0.021 0.000 0.758 17 G HN 0.574 nan 8.290 nan 0.000 0.559 18 R N -0.321 120.167 120.500 -0.021 0.000 2.359 18 R HA 0.271 4.621 4.340 0.017 0.000 0.231 18 R C 1.577 177.869 176.300 -0.014 0.000 0.913 18 R CA 0.382 56.474 56.100 -0.014 0.000 1.075 18 R CB 0.319 30.613 30.300 -0.009 0.000 1.087 18 R HN 0.306 nan 8.270 nan 0.000 0.515 19 G N 1.702 110.486 108.800 -0.026 0.000 2.143 19 G HA2 -0.301 3.669 3.960 0.017 0.000 0.248 19 G HA3 -0.301 3.669 3.960 0.017 0.000 0.248 19 G C 0.416 175.305 174.900 -0.017 0.000 0.991 19 G CA 0.342 45.430 45.100 -0.020 0.000 0.689 19 G HN 0.474 nan 8.290 nan 0.000 0.522 20 E N -1.211 118.971 120.200 -0.030 0.000 2.474 20 E HA 0.301 4.662 4.350 0.017 0.000 0.195 20 E C 2.167 178.763 176.600 -0.006 0.000 1.039 20 E CA 0.003 56.399 56.400 -0.007 0.000 0.881 20 E CB 0.301 30.002 29.700 0.002 0.000 0.970 20 E HN 0.414 nan 8.360 nan 0.000 0.486 21 L N -0.598 120.577 121.223 -0.080 0.000 2.286 21 L HA 0.100 4.450 4.340 0.017 0.000 0.203 21 L C 0.995 177.923 176.870 0.096 0.000 1.068 21 L CA 1.178 55.959 54.840 -0.098 0.000 0.811 21 L CB 0.344 42.179 42.059 -0.374 0.000 0.989 21 L HN 0.024 nan 8.230 nan 0.000 0.467 22 F N -0.235 119.689 119.950 -0.043 0.000 2.682 22 F HA 0.595 5.131 4.527 0.016 0.000 0.308 22 F C 1.401 177.174 175.800 -0.045 0.000 1.093 22 F CA -0.356 57.601 58.000 -0.071 0.000 1.244 22 F CB -0.926 38.002 39.000 -0.120 0.000 1.052 22 F HN 0.084 nan 8.300 nan 0.000 0.573 23 G N 1.137 110.013 108.800 0.128 0.000 2.698 23 G HA2 -0.097 3.873 3.960 0.017 0.000 0.233 23 G HA3 -0.097 3.873 3.960 0.017 0.000 0.233 23 G C 1.112 176.047 174.900 0.059 0.000 1.352 23 G CA -0.033 45.109 45.100 0.071 0.000 0.879 23 G HN 0.493 nan 8.290 nan 0.000 0.567 24 A N -0.941 121.901 122.820 0.038 0.000 2.070 24 A HA 0.333 4.663 4.320 0.017 0.000 0.220 24 A C 2.627 180.231 177.584 0.033 0.000 1.159 24 A CA 2.439 54.494 52.037 0.030 0.000 0.656 24 A CB -0.613 18.398 19.000 0.019 0.000 0.800 24 A HN 2.273 nan 8.150 nan 0.000 0.453 25 G N -1.253 107.566 108.800 0.032 0.000 2.939 25 G HA2 0.419 4.389 3.960 0.017 0.000 0.210 25 G HA3 0.419 4.389 3.960 0.017 0.000 0.210 25 G C 0.633 175.550 174.900 0.029 0.000 1.160 25 G CA 0.668 45.780 45.100 0.020 0.000 0.770 25 G HN 0.756 nan 8.290 nan 0.000 0.543 26 G N -0.095 108.749 108.800 0.073 0.000 2.537 26 G HA2 0.636 4.606 3.960 0.017 0.000 0.323 26 G HA3 0.636 4.606 3.960 0.017 0.000 0.323 26 G C -2.979 172.024 174.900 0.171 0.000 1.207 26 G CA -1.476 43.695 45.100 0.117 0.000 0.976 26 G HN -0.058 nan 8.290 nan 0.000 0.487 27 P HA 0.269 nan 4.420 nan 0.000 0.282 27 P C -2.599 174.791 177.300 0.150 0.000 1.274 27 P CA -1.208 61.999 63.100 0.179 0.000 0.770 27 P CB 1.341 33.154 31.700 0.187 0.000 0.867 28 P HA 0.251 nan 4.420 nan 0.000 0.277 28 P C 0.107 177.445 177.300 0.064 0.000 1.240 28 P CA -0.340 62.776 63.100 0.026 0.000 0.798 28 P CB 1.132 32.842 31.700 0.015 0.000 0.979 29 L N 2.853 124.107 121.223 0.051 0.000 2.466 29 L HA 0.315 4.665 4.340 0.017 0.000 0.257 29 L C -1.512 175.375 176.870 0.029 0.000 1.189 29 L CA -1.810 53.065 54.840 0.059 0.000 0.813 29 L CB -0.011 42.060 42.059 0.021 0.000 1.118 29 L HN 0.333 nan 8.230 nan 0.000 0.471 30 P HA 0.251 nan 4.420 nan 0.000 0.275 30 P C -1.189 176.114 177.300 0.006 0.000 1.266 30 P CA -0.336 62.773 63.100 0.016 0.000 0.793 30 P CB 0.954 32.668 31.700 0.024 0.000 1.074 31 A N -0.825 121.994 122.820 -0.002 0.000 2.443 31 A HA 0.780 5.110 4.320 0.017 0.000 0.278 31 A C 0.631 178.208 177.584 -0.012 0.000 1.252 31 A CA -0.172 51.861 52.037 -0.007 0.000 0.816 31 A CB 0.540 19.531 19.000 -0.014 0.000 1.369 31 A HN 0.787 nan 8.150 nan 0.000 0.446 32 G N 0.438 109.228 108.800 -0.016 0.000 2.634 32 G HA2 -0.335 3.635 3.960 0.017 0.000 0.309 32 G HA3 -0.335 3.635 3.960 0.017 0.000 0.309 32 G C 0.440 175.324 174.900 -0.026 0.000 1.265 32 G CA 0.876 45.953 45.100 -0.038 0.000 0.998 32 G HN 0.949 nan 8.290 nan 0.000 0.551 33 N N 0.400 119.021 118.700 -0.131 0.000 2.521 33 N HA 0.144 4.894 4.740 0.017 0.000 0.188 33 N C 1.838 177.390 175.510 0.071 0.000 1.146 33 N CA 0.589 53.523 53.050 -0.194 0.000 0.893 33 N CB 0.088 38.017 38.487 -0.929 0.000 0.975 33 N HN 0.336 nan 8.380 nan 0.000 0.451 34 M N -0.187 119.442 119.600 0.048 0.000 2.371 34 M HA 0.207 4.697 4.480 0.017 0.000 0.246 34 M C -0.095 176.270 176.300 0.108 0.000 1.103 34 M CA -0.329 55.038 55.300 0.112 0.000 1.010 34 M CB -0.387 32.241 32.600 0.047 0.000 1.457 34 M HN -0.014 nan 8.290 nan 0.000 0.486 35 L N 1.606 122.887 121.223 0.097 0.000 2.315 35 L HA 0.198 4.548 4.340 0.017 0.000 0.283 35 L C 0.371 177.307 176.870 0.110 0.000 1.089 35 L CA 0.549 55.431 54.840 0.070 0.000 0.833 35 L CB 0.490 42.574 42.059 0.043 0.000 1.170 35 L HN 0.098 nan 8.230 nan 0.000 0.442 36 M N 6.887 126.526 119.600 0.066 0.000 2.576 36 M HA 0.278 4.768 4.480 0.017 0.000 0.322 36 M C -0.625 175.746 176.300 0.118 0.000 1.184 36 M CA 0.257 55.613 55.300 0.094 0.000 0.967 36 M CB -0.560 32.061 32.600 0.035 0.000 1.372 36 M HN 0.742 nan 8.290 nan 0.000 0.509 37 M N -3.325 116.325 119.600 0.083 0.000 2.578 37 M HA 0.521 5.011 4.480 0.017 0.000 0.276 37 M C -1.126 175.212 176.300 0.063 0.000 1.245 37 M CA -0.592 54.780 55.300 0.120 0.000 0.871 37 M CB 2.021 34.663 32.600 0.069 0.000 1.722 37 M HN -0.251 nan 8.290 nan 0.000 0.473 38 D N 0.602 121.040 120.400 0.064 0.000 2.423 38 D HA 0.206 4.857 4.640 0.017 0.000 0.208 38 D C -0.066 176.251 176.300 0.029 0.000 1.068 38 D CA 0.557 54.582 54.000 0.041 0.000 0.860 38 D CB 0.776 41.603 40.800 0.045 0.000 0.992 38 D HN 0.696 nan 8.370 nan 0.000 0.504 39 R N -0.321 120.195 120.500 0.027 0.000 2.690 39 R HA 0.494 4.844 4.340 0.017 0.000 0.269 39 R C -1.686 174.623 176.300 0.016 0.000 1.037 39 R CA -0.673 55.444 56.100 0.028 0.000 0.877 39 R CB 0.581 30.903 30.300 0.038 0.000 1.255 39 R HN -0.232 nan 8.270 nan 0.000 0.467 40 I N 2.880 123.468 120.570 0.031 0.000 2.330 40 I HA 0.192 4.372 4.170 0.017 0.000 0.289 40 I C 1.006 177.151 176.117 0.047 0.000 1.001 40 I CA -0.759 60.555 61.300 0.024 0.000 1.193 40 I CB 2.098 40.117 38.000 0.030 0.000 1.345 40 I HN 0.506 nan 8.210 nan 0.000 0.461 41 V N 4.881 124.813 119.914 0.030 0.000 2.407 41 V HA -0.019 4.111 4.120 0.017 0.000 0.245 41 V C 0.794 176.915 176.094 0.045 0.000 1.041 41 V CA 1.304 63.626 62.300 0.036 0.000 1.040 41 V CB -0.375 31.472 31.823 0.040 0.000 0.671 41 V HN 0.656 nan 8.190 nan 0.000 0.455 42 K N 0.142 120.569 120.400 0.045 0.000 2.535 42 K HA 0.511 4.841 4.320 0.017 0.000 0.251 42 K C -1.505 175.106 176.600 0.018 0.000 0.942 42 K CA -0.512 55.820 56.287 0.074 0.000 0.798 42 K CB 1.581 34.184 32.500 0.171 0.000 1.267 42 K HN 0.035 nan 8.250 nan 0.000 0.434 43 M N 5.758 125.363 119.600 0.008 0.000 2.197 43 M HA 0.455 4.945 4.480 0.017 0.000 0.301 43 M C -0.948 175.384 176.300 0.053 0.000 0.987 43 M CA -0.566 54.655 55.300 -0.132 0.000 0.921 43 M CB 1.256 33.542 32.600 -0.524 0.000 1.569 43 M HN 0.488 nan 8.290 nan 0.000 0.431 44 I N 1.616 122.267 120.570 0.136 0.000 2.468 44 I HA 0.215 4.395 4.170 0.017 0.000 0.285 44 I C 1.113 177.418 176.117 0.313 0.000 1.039 44 I CA -0.240 61.211 61.300 0.253 0.000 1.074 44 I CB 2.236 40.376 38.000 0.234 0.000 1.228 44 I HN 0.777 nan 8.210 nan 0.000 0.436 45 E N 3.810 124.270 120.200 0.433 0.000 2.106 45 E HA -0.223 4.137 4.350 0.017 0.000 0.192 45 E C 0.837 177.616 176.600 0.299 0.000 0.984 45 E CA 1.553 58.236 56.400 0.472 0.000 0.806 45 E CB 0.343 30.289 29.700 0.411 0.000 0.750 45 E HN 0.789 nan 8.360 nan 0.000 0.458 46 D N -0.718 119.813 120.400 0.218 0.000 2.388 46 D HA 0.109 4.759 4.640 0.017 0.000 0.221 46 D C 0.468 176.857 176.300 0.148 0.000 1.133 46 D CA -0.149 53.948 54.000 0.162 0.000 0.831 46 D CB 0.189 41.060 40.800 0.118 0.000 0.962 46 D HN 0.124 nan 8.370 nan 0.000 0.502 47 G N -1.034 107.871 108.800 0.176 0.000 2.531 47 G HA2 0.606 4.576 3.960 0.017 0.000 0.313 47 G HA3 0.606 4.576 3.960 0.017 0.000 0.313 47 G C 0.443 175.451 174.900 0.179 0.000 1.238 47 G CA -0.051 45.138 45.100 0.149 0.000 0.994 47 G HN 0.604 nan 8.290 nan 0.000 0.493 48 G N -1.243 107.626 108.800 0.116 0.000 2.728 48 G HA2 0.095 4.065 3.960 0.017 0.000 0.294 48 G HA3 0.095 4.065 3.960 0.017 0.000 0.294 48 G C 1.284 176.269 174.900 0.142 0.000 1.342 48 G CA 0.685 45.885 45.100 0.166 0.000 0.866 48 G HN 1.903 nan 8.290 nan 0.000 0.534 49 S N -1.485 114.330 115.700 0.191 0.000 2.419 49 S HA -0.118 4.362 4.470 0.017 0.000 0.235 49 S C 1.464 176.150 174.600 0.144 0.000 1.019 49 S CA 2.341 60.647 58.200 0.177 0.000 0.982 49 S CB -0.177 63.181 63.200 0.262 0.000 0.789 49 S HN 0.953 nan 8.310 nan 0.000 0.490 50 H N 1.056 120.171 119.070 0.076 0.000 2.674 50 H HA 0.408 4.972 4.556 0.014 0.000 0.274 50 H C -0.065 175.315 175.328 0.086 0.000 1.121 50 H CA -0.572 55.521 56.048 0.076 0.000 1.132 50 H CB -0.415 29.398 29.762 0.086 0.000 1.606 50 H HN 0.473 nan 8.280 nan 0.000 0.558 51 N N 0.436 119.246 118.700 0.184 0.000 2.725 51 N HA -0.235 4.515 4.740 0.017 0.000 0.249 51 N C 0.370 175.982 175.510 0.170 0.000 1.103 51 N CA 0.814 53.951 53.050 0.145 0.000 0.707 51 N CB -0.505 38.040 38.487 0.096 0.000 1.043 51 N HN 0.429 nan 8.380 nan 0.000 0.553 52 K N -0.272 120.255 120.400 0.212 0.000 2.438 52 K HA 0.347 4.677 4.320 0.017 0.000 0.206 52 K C 0.492 177.219 176.600 0.212 0.000 1.081 52 K CA 0.436 56.851 56.287 0.213 0.000 1.053 52 K CB 1.421 34.056 32.500 0.224 0.000 0.908 52 K HN 0.310 nan 8.250 nan 0.000 0.556 53 G N 1.232 110.146 108.800 0.191 0.000 2.249 53 G HA2 0.032 4.002 3.960 0.017 0.000 0.252 53 G HA3 0.032 4.002 3.960 0.017 0.000 0.252 53 G C -2.433 172.581 174.900 0.191 0.000 1.697 53 G CA -0.931 44.180 45.100 0.019 0.000 0.916 53 G HN 0.049 nan 8.290 nan 0.000 0.725 54 Y N 1.907 122.203 120.300 -0.007 0.000 2.406 54 Y HA 0.732 5.290 4.550 0.014 0.000 0.340 54 Y C -0.878 175.016 175.900 -0.010 0.000 0.975 54 Y CA -0.959 57.164 58.100 0.039 0.000 1.056 54 Y CB 2.306 40.792 38.460 0.043 0.000 1.210 54 Y HN 0.653 nan 8.280 nan 0.000 0.448 55 V N 5.895 125.406 119.914 -0.672 0.000 2.638 55 V HA 0.447 4.577 4.120 0.017 0.000 0.306 55 V C -1.040 174.643 176.094 -0.686 0.000 1.052 55 V CA -0.914 61.089 62.300 -0.495 0.000 0.885 55 V CB 1.873 33.603 31.823 -0.155 0.000 0.999 55 V HN 0.786 nan 8.190 nan 0.000 0.424 56 E N 2.703 122.667 120.200 -0.394 0.000 2.248 56 E HA 0.825 5.185 4.350 0.017 0.000 0.267 56 E C -0.912 175.656 176.600 -0.054 0.000 0.877 56 E CA -0.462 55.818 56.400 -0.200 0.000 0.759 56 E CB 2.164 31.843 29.700 -0.035 0.000 1.182 56 E HN 0.933 nan 8.360 nan 0.000 0.418 57 A N 3.785 126.616 122.820 0.019 0.000 2.532 57 A HA 0.707 5.037 4.320 0.017 0.000 0.290 57 A C -1.241 176.409 177.584 0.110 0.000 1.143 57 A CA -0.716 51.367 52.037 0.075 0.000 0.728 57 A CB 1.692 20.741 19.000 0.082 0.000 1.317 57 A HN 0.675 nan 8.150 nan 0.000 0.414 58 E N -0.550 119.704 120.200 0.091 0.000 2.340 58 E HA 0.527 4.887 4.350 0.017 0.000 0.273 58 E C -1.884 174.757 176.600 0.069 0.000 0.891 58 E CA -0.767 55.642 56.400 0.014 0.000 0.757 58 E CB 2.719 32.412 29.700 -0.012 0.000 1.231 58 E HN 0.449 nan 8.360 nan 0.000 0.439 59 L N 2.273 123.501 121.223 0.009 0.000 2.333 59 L HA 0.404 4.754 4.340 0.017 0.000 0.280 59 L C -1.219 175.661 176.870 0.018 0.000 1.004 59 L CA -0.491 54.387 54.840 0.062 0.000 0.820 59 L CB 1.318 43.448 42.059 0.118 0.000 1.247 59 L HN 0.368 nan 8.230 nan 0.000 0.416 60 D N 5.589 126.011 120.400 0.038 0.000 2.350 60 D HA 0.287 4.937 4.640 0.017 0.000 0.249 60 D C -0.099 176.236 176.300 0.058 0.000 1.119 60 D CA 0.176 54.195 54.000 0.032 0.000 0.886 60 D CB 1.415 42.233 40.800 0.030 0.000 1.195 60 D HN 0.291 nan 8.370 nan 0.000 0.437 61 I N 2.237 122.845 120.570 0.064 0.000 2.359 61 I HA 0.249 4.429 4.170 0.017 0.000 0.294 61 I C 0.322 176.500 176.117 0.100 0.000 0.987 61 I CA -0.682 60.693 61.300 0.125 0.000 1.225 61 I CB 0.995 39.087 38.000 0.155 0.000 1.366 61 I HN 0.399 nan 8.210 nan 0.000 0.466 62 N N 5.711 124.491 118.700 0.132 0.000 2.525 62 N HA 0.553 5.303 4.740 0.017 0.000 0.270 62 N C -2.766 172.810 175.510 0.109 0.000 1.321 62 N CA -1.473 51.623 53.050 0.077 0.000 0.797 62 N CB 1.586 40.098 38.487 0.041 0.000 1.529 62 N HN 0.056 nan 8.380 nan 0.000 0.491 63 P HA 0.032 nan 4.420 nan 0.000 0.230 63 P C -0.369 176.964 177.300 0.056 0.000 1.158 63 P CA 0.879 63.935 63.100 -0.074 0.000 0.769 63 P CB 0.160 31.797 31.700 -0.104 0.000 0.807 64 D N -1.174 119.264 120.400 0.063 0.000 2.349 64 D HA 0.082 4.732 4.640 0.017 0.000 0.214 64 D C 0.714 177.008 176.300 -0.009 0.000 1.063 64 D CA 0.068 54.093 54.000 0.041 0.000 0.847 64 D CB 0.094 40.906 40.800 0.020 0.000 0.933 64 D HN 0.212 nan 8.370 nan 0.000 0.513 65 L N 2.138 123.316 121.223 -0.075 0.000 2.559 65 L HA -0.065 4.285 4.340 0.017 0.000 0.282 65 L C 2.182 178.649 176.870 -0.671 0.000 1.232 65 L CA -0.434 54.119 54.840 -0.478 0.000 0.885 65 L CB 0.547 42.032 42.059 -0.958 0.000 1.131 65 L HN 0.258 nan 8.230 nan 0.000 0.498 66 W N 3.825 124.794 121.300 -0.552 0.000 2.342 66 W HA -0.266 4.406 4.660 0.020 0.000 0.297 66 W C 1.748 178.096 176.519 -0.286 0.000 1.213 66 W CA 1.032 58.192 57.345 -0.307 0.000 1.251 66 W CB -1.110 28.251 29.460 -0.166 0.000 1.136 66 W HN 0.628 nan 8.180 nan 0.000 0.526 67 F N -1.302 117.922 119.950 -1.210 0.000 2.365 67 F HA 0.065 4.604 4.527 0.020 0.000 0.300 67 F C 1.817 177.330 175.800 -0.478 0.000 1.090 67 F CA -0.000 57.284 58.000 -1.193 0.000 1.408 67 F CB -1.980 36.021 39.000 -1.665 0.000 1.060 67 F HN -0.303 nan 8.300 nan 0.000 0.534 68 F N 1.932 121.726 119.950 -0.260 0.000 2.186 68 F HA 0.126 4.662 4.527 0.014 0.000 0.299 68 F C 2.629 178.424 175.800 -0.007 0.000 1.090 68 F CA 0.823 58.799 58.000 -0.040 0.000 1.307 68 F CB -1.319 37.620 39.000 -0.102 0.000 1.019 68 F HN 0.140 nan 8.300 nan 0.000 0.489 69 G N -1.071 107.822 108.800 0.156 0.000 2.443 69 G HA2 -0.220 3.750 3.960 0.017 0.000 0.219 69 G HA3 -0.220 3.750 3.960 0.017 0.000 0.219 69 G C 1.476 176.454 174.900 0.130 0.000 1.131 69 G CA 1.153 46.331 45.100 0.131 0.000 0.775 69 G HN 0.550 nan 8.290 nan 0.000 0.547 70 C N -2.626 116.757 119.300 0.138 0.000 3.228 70 C HA 0.535 5.005 4.460 0.017 0.000 0.290 70 C C 0.583 175.625 174.990 0.087 0.000 1.301 70 C CA -0.748 58.351 59.018 0.134 0.000 1.703 70 C CB -1.016 26.836 27.740 0.187 0.000 2.141 70 C HN 0.378 nan 8.230 nan 0.000 0.656 71 H N 0.317 119.328 119.070 -0.098 0.000 2.917 71 H HA 0.621 5.186 4.556 0.015 0.000 0.279 71 H C -1.292 173.861 175.328 -0.292 0.000 1.211 71 H CA -0.423 55.364 56.048 -0.434 0.000 1.534 71 H CB -0.110 29.365 29.762 -0.479 0.000 1.581 71 H HN 0.267 nan 8.280 nan 0.000 0.510 72 F N 3.038 122.969 119.950 -0.032 0.000 2.523 72 F HA 0.392 4.927 4.527 0.014 0.000 0.329 72 F C 0.401 176.212 175.800 0.018 0.000 1.061 72 F CA -1.183 56.781 58.000 -0.060 0.000 0.967 72 F CB 1.141 40.058 39.000 -0.138 0.000 1.218 72 F HN 0.281 nan 8.300 nan 0.000 0.480 73 I N 2.038 122.734 120.570 0.210 0.000 2.741 73 I HA 0.152 4.332 4.170 0.017 0.000 0.288 73 I C 1.179 177.366 176.117 0.117 0.000 1.192 73 I CA 1.035 62.416 61.300 0.136 0.000 1.426 73 I CB -0.347 37.716 38.000 0.105 0.000 1.367 73 I HN 0.945 nan 8.210 nan 0.000 0.563 74 G N 4.761 113.612 108.800 0.086 0.000 2.179 74 G HA2 -0.283 3.687 3.960 0.017 0.000 0.260 74 G HA3 -0.283 3.687 3.960 0.017 0.000 0.260 74 G C 0.080 175.016 174.900 0.061 0.000 0.977 74 G CA 0.359 45.493 45.100 0.056 0.000 0.641 74 G HN 0.771 nan 8.290 nan 0.000 0.533 75 D N 0.057 120.525 120.400 0.112 0.000 3.250 75 D HA 0.308 4.959 4.640 0.017 0.000 0.252 75 D C -2.606 173.823 176.300 0.215 0.000 1.342 75 D CA -0.838 53.239 54.000 0.129 0.000 0.807 75 D CB 1.128 41.985 40.800 0.095 0.000 1.449 75 D HN 0.192 nan 8.370 nan 0.000 0.610 76 P HA 0.267 nan 4.420 nan 0.000 0.271 76 P C -0.635 176.843 177.300 0.297 0.000 1.220 76 P CA -0.387 62.852 63.100 0.232 0.000 0.768 76 P CB 1.813 33.570 31.700 0.094 0.000 0.848 77 V N 4.825 125.024 119.914 0.475 0.000 2.950 77 V HA 0.277 4.407 4.120 0.017 0.000 0.295 77 V C -0.589 175.721 176.094 0.361 0.000 1.297 77 V CA -1.057 61.509 62.300 0.443 0.000 0.962 77 V CB 2.189 34.201 31.823 0.314 0.000 1.081 77 V HN 0.549 nan 8.190 nan 0.000 0.432 78 M N 8.382 128.091 119.600 0.182 0.000 2.246 78 M HA 0.384 4.874 4.480 0.017 0.000 0.350 78 M C -2.293 173.715 176.300 -0.486 0.000 1.406 78 M CA -0.899 54.126 55.300 -0.459 0.000 1.089 78 M CB 1.053 33.305 32.600 -0.580 0.000 1.782 78 M HN 0.490 nan 8.290 nan 0.000 0.457 79 P HA 0.052 nan 4.420 nan 0.000 0.264 79 P C 0.417 177.406 177.300 -0.518 0.000 1.193 79 P CA 0.189 62.835 63.100 -0.757 0.000 0.763 79 P CB 0.600 31.747 31.700 -0.922 0.000 0.810 80 G N 2.542 111.017 108.800 -0.542 0.000 2.450 80 G HA2 -0.330 3.640 3.960 0.017 0.000 0.220 80 G HA3 -0.330 3.640 3.960 0.017 0.000 0.220 80 G C 1.590 176.261 174.900 -0.381 0.000 1.130 80 G CA 0.938 45.486 45.100 -0.920 0.000 0.760 80 G HN 0.678 nan 8.290 nan 0.000 0.557 81 C N -0.007 119.189 119.300 -0.172 0.000 2.411 81 C HA 0.148 4.619 4.460 0.017 0.000 0.279 81 C C 2.694 177.671 174.990 -0.022 0.000 1.288 81 C CA 0.554 59.567 59.018 -0.008 0.000 1.764 81 C CB -1.302 26.457 27.740 0.032 0.000 1.974 81 C HN 0.315 nan 8.230 nan 0.000 0.498 82 L N 1.330 122.468 121.223 -0.141 0.000 2.179 82 L HA 0.131 4.481 4.340 0.017 0.000 0.208 82 L C 3.045 179.877 176.870 -0.063 0.000 1.096 82 L CA 1.346 56.113 54.840 -0.121 0.000 0.779 82 L CB -0.994 40.883 42.059 -0.303 0.000 0.922 82 L HN 0.547 nan 8.230 nan 0.000 0.443 83 G N 0.147 108.940 108.800 -0.011 0.000 2.408 83 G HA2 -0.159 3.811 3.960 0.017 0.000 0.217 83 G HA3 -0.159 3.811 3.960 0.017 0.000 0.217 83 G C 1.631 176.570 174.900 0.064 0.000 1.150 83 G CA 0.275 45.489 45.100 0.190 0.000 0.776 83 G HN 0.176 nan 8.290 nan 0.000 0.542 84 L N 0.262 121.475 121.223 -0.016 0.000 2.042 84 L HA -0.098 4.252 4.340 0.017 0.000 0.210 84 L C 2.518 179.244 176.870 -0.241 0.000 1.076 84 L CA 1.641 56.325 54.840 -0.260 0.000 0.749 84 L CB -0.417 41.441 42.059 -0.335 0.000 0.893 84 L HN 0.199 nan 8.230 nan 0.000 0.432 85 D N -0.197 120.246 120.400 0.072 0.000 2.144 85 D HA -0.167 4.483 4.640 0.017 0.000 0.199 85 D C 2.176 178.505 176.300 0.048 0.000 0.984 85 D CA 1.221 55.377 54.000 0.259 0.000 0.834 85 D CB 0.134 41.062 40.800 0.213 0.000 0.955 85 D HN 0.274 nan 8.370 nan 0.000 0.465 86 A N 0.064 122.789 122.820 -0.157 0.000 1.917 86 A HA -0.232 4.098 4.320 0.017 0.000 0.219 86 A C 2.254 179.590 177.584 -0.412 0.000 1.182 86 A CA 1.716 53.501 52.037 -0.419 0.000 0.633 86 A CB -0.606 17.799 19.000 -0.992 0.000 0.819 86 A HN 0.306 nan 8.150 nan 0.000 0.448 87 M N -2.128 117.250 119.600 -0.369 0.000 2.156 87 M HA -0.131 4.359 4.480 0.017 0.000 0.264 87 M C 2.210 178.432 176.300 -0.130 0.000 1.067 87 M CA 1.075 56.200 55.300 -0.292 0.000 1.131 87 M CB -0.391 32.021 32.600 -0.313 0.000 1.368 87 M HN 0.627 nan 8.290 nan 0.000 0.416 88 W N 1.473 122.728 121.300 -0.075 0.000 2.338 88 W HA -0.180 4.494 4.660 0.025 0.000 0.304 88 W C 2.465 178.992 176.519 0.014 0.000 1.212 88 W CA 1.165 58.498 57.345 -0.020 0.000 1.264 88 W CB -1.087 28.370 29.460 -0.005 0.000 1.142 88 W HN 0.354 nan 8.180 nan 0.000 0.512 89 Q N -0.010 119.915 119.800 0.207 0.000 2.124 89 Q HA -0.136 4.214 4.340 0.017 0.000 0.202 89 Q C 2.384 178.487 176.000 0.171 0.000 0.977 89 Q CA 1.197 57.091 55.803 0.152 0.000 0.850 89 Q CB -1.042 27.733 28.738 0.061 0.000 0.901 89 Q HN 0.400 nan 8.270 nan 0.000 0.429 90 L N -0.194 121.080 121.223 0.083 0.000 2.093 90 L HA -0.139 4.211 4.340 0.017 0.000 0.208 90 L C 2.399 179.472 176.870 0.339 0.000 1.085 90 L CA 0.531 55.448 54.840 0.129 0.000 0.755 90 L CB -0.394 41.647 42.059 -0.031 0.000 0.904 90 L HN 0.012 nan 8.230 nan 0.000 0.435 91 V N 0.034 120.122 119.914 0.291 0.000 2.295 91 V HA -0.205 3.925 4.120 0.017 0.000 0.246 91 V C 2.623 179.000 176.094 0.471 0.000 1.049 91 V CA 2.028 64.597 62.300 0.448 0.000 1.024 91 V CB -1.288 30.693 31.823 0.264 0.000 0.648 91 V HN 0.559 nan 8.190 nan 0.000 0.447 92 G N -1.004 108.010 108.800 0.357 0.000 2.418 92 G HA2 -0.318 3.652 3.960 0.017 0.000 0.217 92 G HA3 -0.318 3.652 3.960 0.017 0.000 0.217 92 G C 1.591 176.698 174.900 0.344 0.000 1.158 92 G CA 0.990 46.272 45.100 0.304 0.000 0.771 92 G HN 0.472 nan 8.290 nan 0.000 0.545 93 F N 0.037 120.142 119.950 0.257 0.000 2.126 93 F HA -0.091 4.447 4.527 0.017 0.000 0.299 93 F C 2.350 178.359 175.800 0.349 0.000 1.096 93 F CA 1.588 59.778 58.000 0.317 0.000 1.255 93 F CB -0.223 38.889 39.000 0.188 0.000 0.997 93 F HN 0.195 nan 8.300 nan 0.000 0.479 94 Y N 0.737 121.238 120.300 0.336 0.000 2.181 94 Y HA -0.235 4.327 4.550 0.020 0.000 0.288 94 Y C 2.067 177.990 175.900 0.039 0.000 1.146 94 Y CA 1.866 60.033 58.100 0.111 0.000 1.164 94 Y CB -0.625 37.759 38.460 -0.127 0.000 0.982 94 Y HN 0.074 nan 8.280 nan 0.000 0.515 95 L N -0.798 120.471 121.223 0.077 0.000 2.042 95 L HA -0.230 4.120 4.340 0.017 0.000 0.210 95 L C 2.707 179.457 176.870 -0.200 0.000 1.076 95 L CA 1.456 56.260 54.840 -0.060 0.000 0.749 95 L CB -1.307 40.784 42.059 0.054 0.000 0.893 95 L HN 0.391 nan 8.230 nan 0.000 0.432 96 G N -1.022 107.652 108.800 -0.209 0.000 2.418 96 G HA2 -0.315 3.656 3.960 0.017 0.000 0.217 96 G HA3 -0.315 3.656 3.960 0.017 0.000 0.217 96 G C 1.265 175.514 174.900 -1.085 0.000 1.158 96 G CA 0.449 45.218 45.100 -0.553 0.000 0.771 96 G HN 0.473 nan 8.290 nan 0.000 0.545 97 W N 1.139 121.761 121.300 -1.130 0.000 2.350 97 W HA 0.006 4.678 4.660 0.020 0.000 0.289 97 W C 1.985 178.136 176.519 -0.614 0.000 1.215 97 W CA 1.031 57.862 57.345 -0.858 0.000 1.236 97 W CB -0.095 29.127 29.460 -0.396 0.000 1.130 97 W HN 0.106 nan 8.180 nan 0.000 0.541 98 L N 0.249 121.204 121.223 -0.446 0.000 2.599 98 L HA 0.223 4.573 4.340 0.017 0.000 0.230 98 L C 1.792 178.427 176.870 -0.392 0.000 1.141 98 L CA 0.793 55.361 54.840 -0.454 0.000 0.877 98 L CB -0.925 40.896 42.059 -0.396 0.000 1.009 98 L HN 0.283 nan 8.230 nan 0.000 0.447 99 G N -0.289 108.252 108.800 -0.433 0.000 2.148 99 G HA2 -0.191 3.779 3.960 0.017 0.000 0.203 99 G HA3 -0.191 3.779 3.960 0.017 0.000 0.203 99 G C 0.502 175.248 174.900 -0.257 0.000 0.993 99 G CA -0.345 44.551 45.100 -0.340 0.000 0.661 99 G HN 0.474 nan 8.290 nan 0.000 0.518 100 G N -0.130 108.516 108.800 -0.257 0.000 2.398 100 G HA2 0.467 4.438 3.960 0.017 0.000 0.246 100 G HA3 0.467 4.438 3.960 0.017 0.000 0.246 100 G C -0.069 174.750 174.900 -0.136 0.000 1.289 100 G CA 0.447 45.446 45.100 -0.170 0.000 0.869 100 G HN 0.532 nan 8.290 nan 0.000 0.543 101 E N 1.322 121.465 120.200 -0.095 0.000 2.197 101 E HA 0.573 4.934 4.350 0.017 0.000 0.281 101 E C 0.490 177.071 176.600 -0.032 0.000 0.995 101 E CA 0.122 56.486 56.400 -0.059 0.000 0.808 101 E CB 0.848 30.516 29.700 -0.053 0.000 1.093 101 E HN 0.978 nan 8.360 nan 0.000 0.394 102 G N 3.130 111.933 108.800 0.006 0.000 2.347 102 G HA2 -0.057 3.913 3.960 0.017 0.000 0.341 102 G HA3 -0.057 3.913 3.960 0.017 0.000 0.341 102 G C -1.442 173.505 174.900 0.078 0.000 1.287 102 G CA -1.019 44.105 45.100 0.041 0.000 0.984 102 G HN 0.470 nan 8.290 nan 0.000 0.526 103 K N -0.014 120.457 120.400 0.119 0.000 2.159 103 K HA 0.587 4.918 4.320 0.017 0.000 0.266 103 K C 0.641 177.354 176.600 0.188 0.000 0.975 103 K CA -0.084 56.281 56.287 0.130 0.000 0.865 103 K CB 1.981 34.541 32.500 0.101 0.000 1.087 103 K HN 0.863 nan 8.250 nan 0.000 0.446 104 G N 2.300 111.197 108.800 0.162 0.000 2.442 104 G HA2 0.207 4.177 3.960 0.017 0.000 0.249 104 G HA3 0.207 4.177 3.960 0.017 0.000 0.249 104 G C -0.379 174.621 174.900 0.167 0.000 1.263 104 G CA -0.466 44.745 45.100 0.186 0.000 0.846 104 G HN 0.366 nan 8.290 nan 0.000 0.555 105 R N 0.845 121.472 120.500 0.212 0.000 2.515 105 R HA 0.442 4.792 4.340 0.017 0.000 0.291 105 R C -0.071 176.240 176.300 0.019 0.000 1.046 105 R CA -0.744 55.395 56.100 0.065 0.000 0.914 105 R CB 1.618 31.881 30.300 -0.062 0.000 1.191 105 R HN 0.723 nan 8.270 nan 0.000 0.435 106 A N 3.643 126.358 122.820 -0.176 0.000 2.540 106 A HA 0.178 4.508 4.320 0.017 0.000 0.239 106 A C 1.063 178.441 177.584 -0.343 0.000 1.061 106 A CA 0.167 51.937 52.037 -0.446 0.000 0.758 106 A CB 0.203 18.517 19.000 -1.144 0.000 0.991 106 A HN 0.771 nan 8.150 nan 0.000 0.502 107 L N 1.895 122.994 121.223 -0.206 0.000 2.609 107 L HA 0.442 4.792 4.340 0.017 0.000 0.230 107 L C 1.178 178.008 176.870 -0.067 0.000 1.087 107 L CA 0.631 55.426 54.840 -0.075 0.000 0.874 107 L CB -0.170 41.922 42.059 0.055 0.000 1.114 107 L HN 1.032 nan 8.230 nan 0.000 0.488 108 G N -0.319 108.457 108.800 -0.039 0.000 2.350 108 G HA2 0.249 4.219 3.960 0.017 0.000 0.282 108 G HA3 0.249 4.219 3.960 0.017 0.000 0.282 108 G C -2.060 173.111 174.900 0.453 0.000 1.314 108 G CA 0.007 45.192 45.100 0.141 0.000 0.915 108 G HN -0.192 nan 8.290 nan 0.000 0.499 109 V N -0.420 119.696 119.914 0.336 0.000 3.120 109 V HA 0.748 4.878 4.120 0.017 0.000 0.303 109 V C 1.100 177.253 176.094 0.097 0.000 1.238 109 V CA 0.902 63.338 62.300 0.227 0.000 1.008 109 V CB 1.770 33.699 31.823 0.177 0.000 1.064 109 V HN 2.059 nan 8.190 nan 0.000 0.434 110 G N 2.905 111.728 108.800 0.038 0.000 2.417 110 G HA2 0.207 4.177 3.960 0.017 0.000 0.212 110 G HA3 0.207 4.177 3.960 0.017 0.000 0.212 110 G C 0.307 175.199 174.900 -0.013 0.000 1.187 110 G CA 0.918 46.027 45.100 0.014 0.000 0.804 110 G HN 0.817 nan 8.290 nan 0.000 0.534 111 E N -1.054 119.121 120.200 -0.042 0.000 2.352 111 E HA 0.493 4.853 4.350 0.017 0.000 0.280 111 E C -1.986 174.542 176.600 -0.120 0.000 0.930 111 E CA -0.584 55.773 56.400 -0.072 0.000 0.765 111 E CB 2.570 32.237 29.700 -0.056 0.000 1.219 111 E HN -0.051 nan 8.360 nan 0.000 0.434 112 V N 3.675 123.477 119.914 -0.186 0.000 2.638 112 V HA 0.480 4.610 4.120 0.017 0.000 0.306 112 V C -0.908 174.967 176.094 -0.365 0.000 1.052 112 V CA -0.812 61.308 62.300 -0.299 0.000 0.885 112 V CB 1.953 33.508 31.823 -0.447 0.000 0.999 112 V HN 0.581 nan 8.190 nan 0.000 0.424 113 K N 4.513 124.747 120.400 -0.276 0.000 2.463 113 K HA 0.634 4.964 4.320 0.017 0.000 0.255 113 K C -1.691 174.888 176.600 -0.034 0.000 0.942 113 K CA -0.510 55.663 56.287 -0.190 0.000 0.814 113 K CB 2.034 34.501 32.500 -0.054 0.000 1.122 113 K HN 0.396 nan 8.250 nan 0.000 0.425 114 F N 1.709 121.649 119.950 -0.017 0.000 2.385 114 F HA 0.196 4.728 4.527 0.007 0.000 0.360 114 F C 1.339 177.186 175.800 0.078 0.000 1.122 114 F CA -1.088 56.933 58.000 0.034 0.000 1.090 114 F CB 1.491 40.431 39.000 -0.100 0.000 1.150 114 F HN 0.540 nan 8.300 nan 0.000 0.472 115 T N -0.974 113.764 114.554 0.307 0.000 3.132 115 T HA 0.631 4.991 4.350 0.017 0.000 0.274 115 T C 0.458 175.243 174.700 0.142 0.000 1.011 115 T CA 0.029 62.233 62.100 0.173 0.000 0.899 115 T CB -0.059 68.878 68.868 0.115 0.000 1.089 115 T HN 0.737 nan 8.240 nan 0.000 0.543 116 G N 0.841 109.750 108.800 0.182 0.000 2.554 116 G HA2 0.603 4.573 3.960 0.017 0.000 0.306 116 G HA3 0.603 4.573 3.960 0.017 0.000 0.306 116 G C -2.305 172.673 174.900 0.130 0.000 1.320 116 G CA -1.006 44.160 45.100 0.109 0.000 0.800 116 G HN 0.563 nan 8.290 nan 0.000 0.481 117 Q N -1.400 118.439 119.800 0.065 0.000 2.462 117 Q HA 0.689 5.039 4.340 0.017 0.000 0.285 117 Q C -1.737 174.278 176.000 0.025 0.000 1.035 117 Q CA -1.037 54.808 55.803 0.070 0.000 0.799 117 Q CB 2.524 31.312 28.738 0.084 0.000 1.452 117 Q HN 0.456 nan 8.270 nan 0.000 0.404 118 V N 2.836 122.779 119.914 0.047 0.000 2.333 118 V HA 0.355 4.485 4.120 0.017 0.000 0.274 118 V C -0.128 176.090 176.094 0.207 0.000 1.028 118 V CA -0.467 61.880 62.300 0.077 0.000 0.851 118 V CB 0.530 32.380 31.823 0.046 0.000 1.000 118 V HN 0.616 nan 8.190 nan 0.000 0.456 119 L N 6.587 127.872 121.223 0.104 0.000 2.387 119 L HA 0.458 4.808 4.340 0.017 0.000 0.266 119 L C -1.379 175.350 176.870 -0.234 0.000 1.059 119 L CA -1.855 52.977 54.840 -0.013 0.000 0.801 119 L CB 1.684 43.714 42.059 -0.049 0.000 1.223 119 L HN 0.338 nan 8.230 nan 0.000 0.456 120 P HA -0.105 nan 4.420 nan 0.000 0.230 120 P C 0.262 177.339 177.300 -0.373 0.000 1.158 120 P CA 0.790 63.273 63.100 -1.028 0.000 0.769 120 P CB -0.019 31.037 31.700 -1.073 0.000 0.807 121 D N -1.418 118.849 120.400 -0.222 0.000 2.349 121 D HA 0.130 4.780 4.640 0.017 0.000 0.214 121 D C 0.672 176.932 176.300 -0.066 0.000 1.063 121 D CA -0.329 53.600 54.000 -0.118 0.000 0.847 121 D CB -0.537 40.206 40.800 -0.096 0.000 0.933 121 D HN -0.023 nan 8.370 nan 0.000 0.513 122 A N 0.685 123.477 122.820 -0.047 0.000 2.366 122 A HA 0.322 4.652 4.320 0.017 0.000 0.250 122 A C 1.040 178.624 177.584 -0.000 0.000 1.099 122 A CA -0.207 51.822 52.037 -0.014 0.000 0.794 122 A CB 0.685 19.692 19.000 0.012 0.000 1.056 122 A HN 0.099 nan 8.150 nan 0.000 0.499 123 K N -0.724 119.671 120.400 -0.007 0.000 2.403 123 K HA 0.191 4.521 4.320 0.017 0.000 0.199 123 K C 0.235 176.831 176.600 -0.007 0.000 1.199 123 K CA 0.474 56.759 56.287 -0.004 0.000 0.924 123 K CB 0.522 33.014 32.500 -0.013 0.000 1.137 123 K HN 0.592 nan 8.250 nan 0.000 0.510 124 K N 1.295 121.677 120.400 -0.030 0.000 2.525 124 K HA 0.302 4.632 4.320 0.017 0.000 0.254 124 K C -1.730 174.802 176.600 -0.114 0.000 0.934 124 K CA -0.479 55.774 56.287 -0.057 0.000 0.802 124 K CB 2.374 34.841 32.500 -0.056 0.000 1.295 124 K HN -0.211 nan 8.250 nan 0.000 0.433 125 V N 2.770 122.583 119.914 -0.169 0.000 2.435 125 V HA 0.420 4.550 4.120 0.017 0.000 0.290 125 V C -0.432 175.390 176.094 -0.453 0.000 1.030 125 V CA -0.427 61.672 62.300 -0.334 0.000 0.881 125 V CB 1.869 33.455 31.823 -0.395 0.000 0.983 125 V HN 0.838 nan 8.190 nan 0.000 0.445 126 T N 4.717 118.987 114.554 -0.474 0.000 2.807 126 T HA 0.624 4.984 4.350 0.017 0.000 0.279 126 T C -1.146 173.252 174.700 -0.504 0.000 0.993 126 T CA -0.210 61.654 62.100 -0.394 0.000 0.970 126 T CB 0.811 69.568 68.868 -0.185 0.000 0.950 126 T HN 0.406 nan 8.240 nan 0.000 0.441 127 Y N 2.007 122.251 120.300 -0.095 0.000 2.331 127 Y HA 0.573 5.132 4.550 0.015 0.000 0.338 127 Y C 0.827 176.649 175.900 -0.131 0.000 0.992 127 Y CA -1.110 56.922 58.100 -0.113 0.000 1.121 127 Y CB 1.175 39.565 38.460 -0.117 0.000 1.184 127 Y HN 0.280 nan 8.280 nan 0.000 0.469 128 R N 4.231 124.738 120.500 0.012 0.000 2.480 128 R HA 0.620 4.970 4.340 0.017 0.000 0.306 128 R C -1.484 174.734 176.300 -0.137 0.000 0.958 128 R CA -0.761 55.291 56.100 -0.080 0.000 0.861 128 R CB 1.887 32.227 30.300 0.068 0.000 1.171 128 R HN 0.510 nan 8.270 nan 0.000 0.445 129 I N 2.543 122.928 120.570 -0.309 0.000 2.436 129 I HA 0.303 4.483 4.170 0.017 0.000 0.289 129 I C -0.446 175.496 176.117 -0.292 0.000 1.010 129 I CA -0.730 60.365 61.300 -0.341 0.000 1.098 129 I CB 1.685 39.426 38.000 -0.431 0.000 1.266 129 I HN 0.500 nan 8.210 nan 0.000 0.434 130 N N 6.111 124.680 118.700 -0.217 0.000 2.476 130 N HA 0.392 5.143 4.740 0.017 0.000 0.257 130 N C -0.977 174.406 175.510 -0.212 0.000 0.970 130 N CA -0.389 52.638 53.050 -0.038 0.000 0.938 130 N CB 1.715 40.255 38.487 0.088 0.000 1.144 130 N HN 0.248 nan 8.380 nan 0.000 0.500 131 F N 1.624 121.509 119.950 -0.110 0.000 2.443 131 F HA 0.219 4.758 4.527 0.021 0.000 0.353 131 F C 1.875 177.579 175.800 -0.159 0.000 1.101 131 F CA -0.017 57.907 58.000 -0.128 0.000 1.226 131 F CB 1.310 40.226 39.000 -0.141 0.000 1.140 131 F HN 0.293 nan 8.300 nan 0.000 0.557 132 K N 2.007 122.343 120.400 -0.107 0.000 2.387 132 K HA 0.270 4.600 4.320 0.017 0.000 0.197 132 K C 0.069 176.648 176.600 -0.035 0.000 1.127 132 K CA 0.174 56.253 56.287 -0.346 0.000 0.950 132 K CB 0.720 32.904 32.500 -0.528 0.000 1.017 132 K HN 0.479 nan 8.250 nan 0.000 0.519 133 R N 0.964 121.505 120.500 0.069 0.000 2.604 133 R HA 0.417 4.767 4.340 0.017 0.000 0.281 133 R C -1.449 174.954 176.300 0.172 0.000 1.020 133 R CA -0.598 55.568 56.100 0.109 0.000 0.899 133 R CB 2.612 32.956 30.300 0.073 0.000 1.205 133 R HN -0.197 nan 8.270 nan 0.000 0.450 134 V N 4.730 124.734 119.914 0.149 0.000 2.482 134 V HA 0.447 4.577 4.120 0.017 0.000 0.295 134 V C -0.208 175.931 176.094 0.075 0.000 1.026 134 V CA -0.617 61.767 62.300 0.141 0.000 0.856 134 V CB 1.932 33.844 31.823 0.149 0.000 1.001 134 V HN 0.614 nan 8.190 nan 0.000 0.424 135 I N 6.100 126.702 120.570 0.053 0.000 2.328 135 I HA 0.472 4.652 4.170 0.017 0.000 0.287 135 I C -0.204 175.906 176.117 -0.011 0.000 1.012 135 I CA -0.132 61.179 61.300 0.018 0.000 1.195 135 I CB 1.291 39.297 38.000 0.011 0.000 1.350 135 I HN 0.423 nan 8.210 nan 0.000 0.464 140 I N 2.926 123.396 120.570 -0.167 0.000 2.517 140 I HA 0.378 4.559 4.170 0.017 0.000 0.285 140 I C 0.266 176.312 176.117 -0.118 0.000 1.106 140 I CA 0.457 61.683 61.300 -0.123 0.000 1.402 140 I CB 1.024 38.952 38.000 -0.121 0.000 1.399 140 I HN 0.550 nan 8.210 nan 0.000 0.535 141 M N 5.911 125.487 119.600 -0.039 0.000 2.471 141 M HA 0.564 5.054 4.480 0.017 0.000 0.284 141 M C -1.405 174.949 176.300 0.091 0.000 1.203 141 M CA -0.328 54.979 55.300 0.012 0.000 0.915 141 M CB 2.481 35.075 32.600 -0.009 0.000 1.734 141 M HN 0.567 nan 8.290 nan 0.000 0.485 142 G N 2.504 111.398 108.800 0.157 0.000 2.482 142 G HA2 0.700 4.670 3.960 0.017 0.000 0.317 142 G HA3 0.700 4.670 3.960 0.017 0.000 0.317 142 G C -1.815 173.200 174.900 0.193 0.000 1.241 142 G CA -0.460 44.790 45.100 0.249 0.000 0.967 142 G HN 0.578 nan 8.290 nan 0.000 0.482 143 V N 0.502 120.512 119.914 0.160 0.000 2.588 143 V HA 0.872 5.002 4.120 0.017 0.000 0.304 143 V C 0.201 176.269 176.094 -0.042 0.000 1.042 143 V CA -0.462 61.873 62.300 0.058 0.000 0.877 143 V CB 1.040 32.886 31.823 0.038 0.000 0.996 143 V HN 1.297 nan 8.190 nan 0.000 0.425 144 A N 3.209 125.934 122.820 -0.158 0.000 2.594 144 A HA 0.858 5.189 4.320 0.017 0.000 0.291 144 A C -1.740 175.686 177.584 -0.263 0.000 1.105 144 A CA -0.686 51.142 52.037 -0.349 0.000 0.694 144 A CB 1.782 20.311 19.000 -0.785 0.000 1.291 144 A HN 0.662 nan 8.150 nan 0.000 0.410 145 D N -0.195 120.049 120.400 -0.259 0.000 2.198 145 D HA 0.642 5.292 4.640 0.017 0.000 0.247 145 D C 0.015 176.199 176.300 -0.193 0.000 1.010 145 D CA 0.293 54.188 54.000 -0.174 0.000 0.880 145 D CB 1.970 42.713 40.800 -0.094 0.000 1.209 145 D HN 0.856 nan 8.370 nan 0.000 0.451 146 G N 0.310 109.020 108.800 -0.150 0.000 2.612 146 G HA2 0.599 4.569 3.960 0.017 0.000 0.298 146 G HA3 0.599 4.569 3.960 0.017 0.000 0.298 146 G C -1.002 173.871 174.900 -0.044 0.000 1.336 146 G CA -0.612 44.413 45.100 -0.125 0.000 0.953 146 G HN 0.296 nan 8.290 nan 0.000 0.482 147 E N -0.209 119.984 120.200 -0.011 0.000 2.266 147 E HA 0.534 4.894 4.350 0.017 0.000 0.268 147 E C -1.136 175.470 176.600 0.010 0.000 0.879 147 E CA -0.798 55.611 56.400 0.016 0.000 0.762 147 E CB 3.169 32.875 29.700 0.009 0.000 1.199 147 E HN 0.247 nan 8.360 nan 0.000 0.422 148 V N 3.404 123.301 119.914 -0.028 0.000 2.495 148 V HA 0.418 4.548 4.120 0.017 0.000 0.298 148 V C -0.712 175.200 176.094 -0.303 0.000 1.031 148 V CA -0.756 61.422 62.300 -0.203 0.000 0.871 148 V CB 1.132 32.756 31.823 -0.331 0.000 0.988 148 V HN 0.460 nan 8.190 nan 0.000 0.432 149 L N 4.633 125.670 121.223 -0.311 0.000 2.342 149 L HA 0.718 5.068 4.340 0.017 0.000 0.271 149 L C -0.348 176.347 176.870 -0.293 0.000 1.008 149 L CA -0.566 54.123 54.840 -0.252 0.000 0.818 149 L CB 1.978 43.940 42.059 -0.162 0.000 1.296 149 L HN 0.456 nan 8.230 nan 0.000 0.427 150 V N 1.910 121.687 119.914 -0.228 0.000 2.487 150 V HA 0.426 4.556 4.120 0.017 0.000 0.298 150 V C -0.785 175.239 176.094 -0.117 0.000 1.028 150 V CA -0.391 61.800 62.300 -0.182 0.000 0.860 150 V CB 1.306 33.030 31.823 -0.165 0.000 0.991 150 V HN 0.847 nan 8.190 nan 0.000 0.427 151 D N 5.134 125.475 120.400 -0.098 0.000 2.686 151 D HA -0.193 4.457 4.640 0.017 0.000 0.235 151 D C 1.157 177.419 176.300 -0.063 0.000 1.160 151 D CA 1.700 55.659 54.000 -0.068 0.000 0.645 151 D CB -1.194 39.575 40.800 -0.051 0.000 1.039 151 D HN 1.641 nan 8.370 nan 0.000 0.423 152 G N -0.777 107.979 108.800 -0.074 0.000 2.176 152 G HA2 -0.355 3.615 3.960 0.017 0.000 0.253 152 G HA3 -0.355 3.615 3.960 0.017 0.000 0.253 152 G C 0.250 175.116 174.900 -0.057 0.000 0.979 152 G CA 0.579 45.644 45.100 -0.058 0.000 0.641 152 G HN 0.479 nan 8.290 nan 0.000 0.530 153 K N 0.614 120.972 120.400 -0.070 0.000 2.274 153 K HA 0.572 4.902 4.320 0.017 0.000 0.262 153 K C 0.316 176.868 176.600 -0.080 0.000 0.961 153 K CA -0.857 55.394 56.287 -0.060 0.000 0.833 153 K CB 2.708 35.178 32.500 -0.050 0.000 1.102 153 K HN 0.026 nan 8.250 nan 0.000 0.436 154 V N 5.499 125.379 119.914 -0.057 0.000 2.540 154 V HA -0.028 4.102 4.120 0.017 0.000 0.297 154 V C 1.251 177.315 176.094 -0.049 0.000 1.024 154 V CA 0.607 62.872 62.300 -0.059 0.000 1.105 154 V CB -0.101 31.711 31.823 -0.020 0.000 0.938 154 V HN 0.784 nan 8.190 nan 0.000 0.482 155 I N 1.286 121.797 120.570 -0.100 0.000 4.471 155 I HA 0.372 4.552 4.170 0.017 0.000 0.326 155 I C -0.252 176.011 176.117 0.244 0.000 1.300 155 I CA 0.042 61.326 61.300 -0.025 0.000 1.237 155 I CB 0.651 38.552 38.000 -0.164 0.000 1.195 155 I HN 0.386 nan 8.210 nan 0.000 0.427 156 Y N 2.369 122.714 120.300 0.075 0.000 2.477 156 Y HA 0.705 5.257 4.550 0.004 0.000 0.347 156 Y C 0.046 175.991 175.900 0.075 0.000 0.981 156 Y CA -2.244 55.960 58.100 0.173 0.000 1.033 156 Y CB 1.387 40.003 38.460 0.259 0.000 1.245 156 Y HN 0.035 nan 8.280 nan 0.000 0.455 157 T N -0.788 113.893 114.554 0.211 0.000 2.887 157 T HA 0.959 5.319 4.350 0.017 0.000 0.288 157 T C -0.815 173.891 174.700 0.010 0.000 1.021 157 T CA -0.907 61.240 62.100 0.080 0.000 1.000 157 T CB 2.000 70.890 68.868 0.037 0.000 1.034 157 T HN 0.960 nan 8.240 nan 0.000 0.467 158 A N 2.361 125.157 122.820 -0.039 0.000 2.375 158 A HA 0.762 5.093 4.320 0.017 0.000 0.295 158 A C 0.130 177.651 177.584 -0.105 0.000 1.066 158 A CA -0.894 51.077 52.037 -0.110 0.000 0.722 158 A CB 1.066 19.954 19.000 -0.186 0.000 1.206 158 A HN 1.234 nan 8.150 nan 0.000 0.435 159 T N -0.495 114.008 114.554 -0.085 0.000 2.895 159 T HA 0.619 4.979 4.350 0.017 0.000 0.283 159 T C -0.324 174.342 174.700 -0.057 0.000 1.014 159 T CA -0.214 61.846 62.100 -0.067 0.000 1.037 159 T CB 1.177 70.022 68.868 -0.038 0.000 1.006 159 T HN 0.644 nan 8.240 nan 0.000 0.468 160 D N 0.457 120.824 120.400 -0.056 0.000 2.746 160 D HA -0.126 4.524 4.640 0.017 0.000 0.236 160 D C -0.239 176.072 176.300 0.017 0.000 1.129 160 D CA 0.346 54.334 54.000 -0.020 0.000 0.691 160 D CB -1.400 39.403 40.800 0.005 0.000 1.077 160 D HN 0.650 nan 8.370 nan 0.000 0.432 161 L N 0.098 121.302 121.223 -0.031 0.000 2.499 161 L HA 0.043 4.393 4.340 0.017 0.000 0.273 161 L C 1.152 178.116 176.870 0.156 0.000 1.195 161 L CA 0.925 55.794 54.840 0.048 0.000 0.882 161 L CB 0.373 42.336 42.059 -0.160 0.000 1.133 161 L HN -0.158 nan 8.230 nan 0.000 0.483 162 K N 3.128 123.718 120.400 0.317 0.000 2.397 162 K HA 0.749 5.080 4.320 0.017 0.000 0.253 162 K C -1.451 175.290 176.600 0.235 0.000 0.932 162 K CA -0.715 55.703 56.287 0.219 0.000 0.795 162 K CB 2.839 35.429 32.500 0.150 0.000 1.159 162 K HN 0.213 nan 8.250 nan 0.000 0.424 163 V N 1.013 121.048 119.914 0.201 0.000 2.888 163 V HA 0.632 4.762 4.120 0.017 0.000 0.309 163 V C -0.120 176.059 176.094 0.143 0.000 1.114 163 V CA -0.921 61.486 62.300 0.178 0.000 0.940 163 V CB 2.162 34.126 31.823 0.236 0.000 1.021 163 V HN 0.947 nan 8.190 nan 0.000 0.426 164 G N 2.695 111.586 108.800 0.152 0.000 2.473 164 G HA2 0.771 4.741 3.960 0.017 0.000 0.321 164 G HA3 0.771 4.741 3.960 0.017 0.000 0.321 164 G C -1.338 173.539 174.900 -0.038 0.000 1.200 164 G CA -0.794 44.289 45.100 -0.029 0.000 0.963 164 G HN 0.584 nan 8.290 nan 0.000 0.483 165 L N 0.462 121.540 121.223 -0.242 0.000 2.307 165 L HA 0.535 4.886 4.340 0.017 0.000 0.284 165 L C -1.074 175.574 176.870 -0.371 0.000 1.023 165 L CA -0.560 54.206 54.840 -0.124 0.000 0.810 165 L CB 1.547 43.566 42.059 -0.066 0.000 1.231 165 L HN 0.351 nan 8.230 nan 0.000 0.423 166 F N 1.964 121.919 119.950 0.008 0.000 2.477 166 F HA 0.303 4.840 4.527 0.016 0.000 0.335 166 F C 0.988 176.788 175.800 0.001 0.000 1.130 166 F CA -0.710 57.290 58.000 0.001 0.000 0.948 166 F CB 1.915 40.913 39.000 -0.004 0.000 1.154 166 F HN 0.456 nan 8.300 nan 0.000 0.439 167 K N 0.778 121.250 120.400 0.120 0.000 2.155 167 K HA -0.091 4.239 4.320 0.017 0.000 0.203 167 K C -0.199 176.454 176.600 0.088 0.000 1.052 167 K CA 1.189 57.521 56.287 0.076 0.000 0.948 167 K CB 0.191 32.711 32.500 0.033 0.000 0.728 167 K HN 0.542 nan 8.250 nan 0.000 0.448 168 D N 1.456 121.928 120.400 0.120 0.000 2.446 168 D HA 0.066 4.716 4.640 0.017 0.000 0.251 168 D C -0.598 175.756 176.300 0.090 0.000 1.137 168 D CA -0.318 53.733 54.000 0.086 0.000 0.890 168 D CB 1.138 41.975 40.800 0.062 0.000 1.071 168 D HN 0.249 nan 8.370 nan 0.000 0.528 169 T N 0.000 114.581 114.554 0.045 0.000 3.816 169 T HA 0.000 4.360 4.350 0.017 0.000 0.228 169 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 169 T CB 0.000 68.835 68.868 -0.056 0.000 0.612 169 T HN 0.000 nan 8.240 nan 0.000 0.658