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 1fbi_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQG PGQGLEWIGE DATA SEQUENCE IDPSDSYPNY NEKFKGKATL TVDKSSSTAY MQLSSLTSED SAVYYcASLY DATA SEQUENCE YYGTSYGVLD YWGQGTSVTV SSAKTTPPSV YPLAPGSAAQ TNSMVTLGcL DATA SEQUENCE VKGYFPEPVT VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSPRPSE DATA SEQUENCE TVTcNVAHPA SSTKVDKKIV P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.955 176.000 -0.075 0.000 1.003 1 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 1 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 2 V N -2.149 117.724 119.914 -0.069 0.000 3.699 2 V HA 0.411 4.603 4.120 0.120 0.000 0.464 2 V C -0.312 175.750 176.094 -0.053 0.000 0.681 2 V CA 1.880 64.152 62.300 -0.047 0.000 1.940 2 V CB -1.835 29.849 31.823 -0.231 0.000 2.368 2 V HN 2.382 nan 8.190 nan 0.000 0.496 3 Q N 6.243 126.003 119.800 -0.067 0.000 2.309 3 Q HA 0.746 5.158 4.340 0.120 0.000 0.254 3 Q C -1.014 174.939 176.000 -0.077 0.000 0.938 3 Q CA -0.370 55.395 55.803 -0.064 0.000 0.789 3 Q CB 2.057 30.749 28.738 -0.076 0.000 1.313 3 Q HN 1.938 nan 8.270 nan 0.000 0.438 4 L N 3.007 124.208 121.223 -0.038 0.000 2.272 4 L HA 0.375 4.788 4.340 0.120 0.000 0.284 4 L C 0.505 177.344 176.870 -0.052 0.000 1.045 4 L CA -0.283 54.525 54.840 -0.054 0.000 0.842 4 L CB 0.586 42.627 42.059 -0.030 0.000 1.224 4 L HN 0.830 nan 8.230 nan 0.000 0.430 5 Q N 2.453 122.208 119.800 -0.075 0.000 2.354 5 Q HA 0.404 4.816 4.340 0.120 0.000 0.244 5 Q C -0.378 175.586 176.000 -0.059 0.000 0.969 5 Q CA 0.002 55.770 55.803 -0.058 0.000 0.885 5 Q CB 1.565 30.263 28.738 -0.067 0.000 1.241 5 Q HN 0.465 nan 8.270 nan 0.000 0.461 6 Q N 1.729 121.506 119.800 -0.038 0.000 2.364 6 Q HA 0.242 4.654 4.340 0.120 0.000 0.257 6 Q C -2.575 173.415 176.000 -0.016 0.000 0.956 6 Q CA -1.676 54.108 55.803 -0.032 0.000 0.924 6 Q CB 1.686 30.406 28.738 -0.030 0.000 1.413 6 Q HN 0.404 nan 8.270 nan 0.000 0.418 7 P HA -0.037 nan 4.420 nan 0.000 0.258 7 P C 0.569 177.869 177.300 0.001 0.000 1.187 7 P CA 0.540 63.639 63.100 -0.001 0.000 0.767 7 P CB 0.935 32.640 31.700 0.009 0.000 0.770 8 G N 3.354 112.149 108.800 -0.008 0.000 2.446 8 G HA2 -0.020 4.012 3.960 0.120 0.000 0.217 8 G HA3 -0.020 4.012 3.960 0.120 0.000 0.217 8 G C 0.565 175.456 174.900 -0.014 0.000 1.168 8 G CA 0.863 45.954 45.100 -0.016 0.000 0.771 8 G HN 0.816 nan 8.290 nan 0.000 0.551 9 A N -1.114 121.703 122.820 -0.005 0.000 2.386 9 A HA 0.790 5.182 4.320 0.120 0.000 0.308 9 A C -0.951 176.646 177.584 0.021 0.000 1.128 9 A CA -0.481 51.557 52.037 0.002 0.000 0.789 9 A CB 1.883 20.877 19.000 -0.009 0.000 1.325 9 A HN 0.136 nan 8.150 nan 0.000 0.437 10 E N 0.652 120.872 120.200 0.035 0.000 2.499 10 E HA 0.368 4.790 4.350 0.120 0.000 0.327 10 E C -1.989 174.651 176.600 0.067 0.000 0.929 10 E CA -0.332 56.100 56.400 0.054 0.000 0.788 10 E CB 0.617 30.363 29.700 0.077 0.000 1.452 10 E HN 0.425 nan 8.360 nan 0.000 0.387 11 L N 4.049 125.309 121.223 0.062 0.000 2.349 11 L HA 0.594 5.006 4.340 0.120 0.000 0.275 11 L C -0.377 176.553 176.870 0.099 0.000 1.115 11 L CA -0.620 54.275 54.840 0.091 0.000 0.820 11 L CB 1.183 43.291 42.059 0.081 0.000 1.135 11 L HN 0.469 nan 8.230 nan 0.000 0.445 12 V N 2.075 122.057 119.914 0.113 0.000 2.760 12 V HA 0.572 4.764 4.120 0.120 0.000 0.309 12 V C 0.384 176.528 176.094 0.082 0.000 1.077 12 V CA -1.237 61.118 62.300 0.091 0.000 0.910 12 V CB 1.663 33.537 31.823 0.085 0.000 1.008 12 V HN 0.836 nan 8.190 nan 0.000 0.424 13 K N 5.132 125.569 120.400 0.062 0.000 2.168 13 K HA 0.679 5.071 4.320 0.120 0.000 0.258 13 K C -2.376 174.238 176.600 0.024 0.000 1.010 13 K CA -1.409 54.900 56.287 0.038 0.000 0.929 13 K CB -0.019 32.499 32.500 0.031 0.000 0.998 13 K HN 0.624 nan 8.250 nan 0.000 0.479 14 P HA 0.210 nan 4.420 nan 0.000 0.275 14 P C 0.931 178.234 177.300 0.004 0.000 1.266 14 P CA 1.160 64.261 63.100 0.003 0.000 0.793 14 P CB 0.637 32.328 31.700 -0.016 0.000 1.074 15 G N -0.848 107.955 108.800 0.004 0.000 2.270 15 G HA2 -0.260 3.772 3.960 0.120 0.000 0.268 15 G HA3 -0.260 3.772 3.960 0.120 0.000 0.268 15 G C 0.504 175.408 174.900 0.006 0.000 0.982 15 G CA 0.625 45.727 45.100 0.002 0.000 0.628 15 G HN 0.925 nan 8.290 nan 0.000 0.544 16 A N -0.806 122.022 122.820 0.013 0.000 2.298 16 A HA 0.913 5.305 4.320 0.120 0.000 0.302 16 A C 0.436 178.031 177.584 0.019 0.000 1.177 16 A CA 0.686 52.733 52.037 0.017 0.000 0.912 16 A CB 1.051 20.065 19.000 0.024 0.000 1.331 16 A HN 1.066 nan 8.150 nan 0.000 0.504 17 S N -1.764 113.948 115.700 0.020 0.000 2.548 17 S HA 0.602 5.144 4.470 0.120 0.000 0.286 17 S C -1.027 173.591 174.600 0.029 0.000 1.098 17 S CA -0.474 57.736 58.200 0.018 0.000 0.930 17 S CB 1.626 64.829 63.200 0.004 0.000 1.070 17 S HN 1.116 nan 8.310 nan 0.000 0.480 18 V N 1.958 121.891 119.914 0.033 0.000 2.864 18 V HA 0.703 4.895 4.120 0.120 0.000 0.314 18 V C -1.690 174.427 176.094 0.038 0.000 1.073 18 V CA -0.843 61.486 62.300 0.049 0.000 0.956 18 V CB 1.975 33.842 31.823 0.073 0.000 1.023 18 V HN 0.796 nan 8.190 nan 0.000 0.435 19 K N 5.488 125.928 120.400 0.066 0.000 2.484 19 K HA 0.559 4.951 4.320 0.120 0.000 0.226 19 K C -0.927 175.743 176.600 0.116 0.000 1.031 19 K CA -0.227 56.116 56.287 0.092 0.000 1.026 19 K CB 0.880 33.466 32.500 0.144 0.000 1.412 19 K HN 0.497 nan 8.250 nan 0.000 0.492 20 L N 1.482 122.747 121.223 0.070 0.000 2.483 20 L HA 0.207 4.619 4.340 0.120 0.000 0.275 20 L C 0.394 177.314 176.870 0.083 0.000 1.220 20 L CA 0.620 55.528 54.840 0.113 0.000 0.833 20 L CB 0.524 42.697 42.059 0.191 0.000 1.102 20 L HN 0.659 nan 8.230 nan 0.000 0.490 21 S N 0.537 116.248 115.700 0.019 0.000 2.614 21 S HA 0.528 5.070 4.470 0.120 0.000 0.288 21 S C -0.895 173.635 174.600 -0.117 0.000 1.137 21 S CA -0.931 57.111 58.200 -0.263 0.000 0.992 21 S CB 1.337 64.232 63.200 -0.509 0.000 1.026 21 S HN 0.692 nan 8.310 nan 0.000 0.486 22 c N 4.262 122.802 118.600 -0.100 0.000 2.316 22 c HA 0.670 5.312 4.570 0.120 0.000 0.324 22 c C -0.233 173.769 174.090 -0.147 0.000 1.226 22 c CA -0.462 55.804 56.329 -0.105 0.000 1.450 22 c CB -0.287 42.121 42.510 -0.170 0.000 2.123 22 c HN 1.065 nan 8.230 nan 0.000 0.454 23 K N 4.983 125.281 120.400 -0.169 0.000 2.240 23 K HA 0.691 5.083 4.320 0.120 0.000 0.271 23 K C 0.038 176.493 176.600 -0.242 0.000 1.018 23 K CA -0.138 56.019 56.287 -0.217 0.000 0.874 23 K CB 1.176 33.572 32.500 -0.172 0.000 1.098 23 K HN 0.857 nan 8.250 nan 0.000 0.458 24 A N 2.733 125.325 122.820 -0.380 0.000 2.264 24 A HA 0.676 5.069 4.320 0.120 0.000 0.304 24 A C -0.817 176.501 177.584 -0.444 0.000 1.100 24 A CA -0.426 51.365 52.037 -0.410 0.000 0.839 24 A CB 1.070 19.767 19.000 -0.506 0.000 1.121 24 A HN 0.672 nan 8.150 nan 0.000 0.496 25 S N -1.708 113.710 115.700 -0.471 0.000 2.579 25 S HA 0.555 5.097 4.470 0.120 0.000 0.290 25 S C 0.137 174.547 174.600 -0.316 0.000 1.123 25 S CA 0.226 58.205 58.200 -0.368 0.000 0.894 25 S CB 1.327 64.397 63.200 -0.215 0.000 1.095 25 S HN 2.488 nan 8.310 nan 0.000 0.450 26 G N 1.122 109.782 108.800 -0.233 0.000 2.192 26 G HA2 -0.085 3.947 3.960 0.120 0.000 0.193 26 G HA3 -0.085 3.947 3.960 0.120 0.000 0.193 26 G C -0.517 174.416 174.900 0.055 0.000 0.999 26 G CA 0.597 45.646 45.100 -0.084 0.000 0.659 26 G HN 1.673 nan 8.290 nan 0.000 0.503 27 Y N -1.313 119.008 120.300 0.034 0.000 2.689 27 Y HA 0.668 5.290 4.550 0.120 0.000 0.333 27 Y C 0.005 176.002 175.900 0.161 0.000 1.208 27 Y CA -1.058 57.110 58.100 0.114 0.000 1.055 27 Y CB 0.184 38.739 38.460 0.157 0.000 1.304 27 Y HN 0.480 nan 8.280 nan 0.000 0.455 28 T N 1.077 115.970 114.554 0.564 0.000 2.775 28 T HA 0.092 4.514 4.350 0.120 0.000 0.281 28 T C 0.729 175.835 174.700 0.677 0.000 0.908 28 T CA -0.303 62.079 62.100 0.470 0.000 1.123 28 T CB -0.242 68.847 68.868 0.368 0.000 0.879 28 T HN 0.618 nan 8.240 nan 0.000 0.547 29 F N 4.343 124.468 119.950 0.291 0.000 2.037 29 F HA -0.279 4.320 4.527 0.120 0.000 0.296 29 F C 2.565 178.561 175.800 0.328 0.000 1.132 29 F CA 2.659 60.848 58.000 0.314 0.000 1.211 29 F CB -1.293 37.771 39.000 0.105 0.000 0.951 29 F HN 0.678 nan 8.300 nan 0.000 0.503 30 T N -2.766 111.782 114.554 -0.009 0.000 2.977 30 T HA -0.096 4.326 4.350 0.120 0.000 0.271 30 T C 1.795 176.393 174.700 -0.169 0.000 1.105 30 T CA 1.240 63.200 62.100 -0.234 0.000 1.116 30 T CB -0.734 68.034 68.868 -0.167 0.000 0.878 30 T HN 0.233 nan 8.240 nan 0.000 0.509 31 S N 0.450 116.147 115.700 -0.006 0.000 2.671 31 S HA 0.302 4.844 4.470 0.120 0.000 0.220 31 S C -0.755 173.546 174.600 -0.498 0.000 0.951 31 S CA -0.474 57.594 58.200 -0.221 0.000 0.932 31 S CB -0.343 62.737 63.200 -0.200 0.000 0.777 31 S HN 0.642 nan 8.310 nan 0.000 0.508 32 Y N -1.146 119.072 120.300 -0.136 0.000 2.504 32 Y HA 0.414 5.036 4.550 0.120 0.000 0.344 32 Y C -0.782 175.073 175.900 -0.075 0.000 1.023 32 Y CA -1.817 56.228 58.100 -0.092 0.000 1.020 32 Y CB 0.771 39.153 38.460 -0.130 0.000 1.282 32 Y HN 0.123 nan 8.280 nan 0.000 0.454 33 W N 3.544 124.869 121.300 0.041 0.000 2.238 33 W HA 0.482 5.214 4.660 0.120 0.000 0.321 33 W C -0.020 176.437 176.519 -0.104 0.000 1.293 33 W CA -0.294 57.010 57.345 -0.069 0.000 1.204 33 W CB 0.715 30.083 29.460 -0.153 0.000 1.167 33 W HN 0.295 nan 8.180 nan 0.000 0.553 34 M N 4.324 124.042 119.600 0.197 0.000 2.209 34 M HA 0.302 4.854 4.480 0.120 0.000 0.355 34 M C -0.809 175.548 176.300 0.094 0.000 1.171 34 M CA -0.124 55.279 55.300 0.172 0.000 1.069 34 M CB 0.447 33.245 32.600 0.331 0.000 1.622 34 M HN 0.314 nan 8.290 nan 0.000 0.459 35 H N 2.691 121.841 119.070 0.134 0.000 2.621 35 H HA 0.507 5.135 4.556 0.120 0.000 0.360 35 H C -1.628 173.618 175.328 -0.136 0.000 1.163 35 H CA -0.301 55.787 56.048 0.067 0.000 1.194 35 H CB 1.233 31.020 29.762 0.041 0.000 1.649 35 H HN 0.759 nan 8.280 nan 0.000 0.532 36 W N 1.594 122.800 121.300 -0.155 0.000 2.830 36 W HA 0.421 5.153 4.660 0.119 0.000 0.335 36 W C -0.607 175.775 176.519 -0.229 0.000 1.043 36 W CA -0.727 56.523 57.345 -0.157 0.000 1.239 36 W CB 1.424 30.780 29.460 -0.172 0.000 1.378 36 W HN 0.339 nan 8.180 nan 0.000 0.456 37 V N 1.056 121.091 119.914 0.201 0.000 2.628 37 V HA 0.704 4.896 4.120 0.120 0.000 0.306 37 V C -0.455 175.909 176.094 0.451 0.000 1.045 37 V CA -1.306 61.150 62.300 0.260 0.000 0.905 37 V CB 1.725 33.776 31.823 0.380 0.000 0.997 37 V HN 0.509 nan 8.190 nan 0.000 0.436 38 K N 3.469 124.102 120.400 0.389 0.000 2.156 38 K HA 0.565 4.957 4.320 0.120 0.000 0.254 38 K C -0.799 176.034 176.600 0.388 0.000 0.950 38 K CA -0.663 55.931 56.287 0.511 0.000 0.849 38 K CB 1.939 34.775 32.500 0.560 0.000 1.100 38 K HN 0.949 nan 8.250 nan 0.000 0.434 39 Q N 2.427 122.392 119.800 0.274 0.000 2.347 39 Q HA 0.320 4.732 4.340 0.120 0.000 0.265 39 Q C -0.642 175.422 176.000 0.107 0.000 1.024 39 Q CA -0.743 55.186 55.803 0.210 0.000 0.731 39 Q CB 1.518 30.400 28.738 0.241 0.000 1.245 39 Q HN 0.896 nan 8.270 nan 0.000 0.472 40 G N 3.913 112.791 108.800 0.131 0.000 2.594 40 G HA2 0.269 4.301 3.960 0.120 0.000 0.243 40 G HA3 0.269 4.301 3.960 0.120 0.000 0.243 40 G C -2.306 172.629 174.900 0.058 0.000 1.229 40 G CA -0.854 44.300 45.100 0.090 0.000 0.843 40 G HN 0.561 nan 8.290 nan 0.000 0.578 41 P HA 0.110 nan 4.420 nan 0.000 0.266 41 P C 0.785 178.108 177.300 0.039 0.000 1.215 41 P CA 1.047 64.165 63.100 0.031 0.000 0.763 41 P CB 0.734 32.449 31.700 0.025 0.000 0.806 42 G N 2.134 110.957 108.800 0.038 0.000 2.356 42 G HA2 -0.215 3.817 3.960 0.120 0.000 0.296 42 G HA3 -0.215 3.817 3.960 0.120 0.000 0.296 42 G C -0.010 174.917 174.900 0.044 0.000 1.022 42 G CA 0.081 45.203 45.100 0.037 0.000 0.961 42 G HN 0.624 nan 8.290 nan 0.000 0.510 43 Q N -1.528 118.306 119.800 0.056 0.000 2.857 43 Q HA 0.706 5.118 4.340 0.120 0.000 0.319 43 Q C 0.791 176.838 176.000 0.079 0.000 0.963 43 Q CA -0.057 55.786 55.803 0.067 0.000 0.770 43 Q CB 0.912 29.697 28.738 0.078 0.000 1.492 43 Q HN 0.576 nan 8.270 nan 0.000 0.493 44 G N -0.148 108.707 108.800 0.091 0.000 2.535 44 G HA2 0.559 4.591 3.960 0.120 0.000 0.282 44 G HA3 0.559 4.591 3.960 0.120 0.000 0.282 44 G C -0.518 174.469 174.900 0.146 0.000 1.350 44 G CA -0.511 44.650 45.100 0.103 0.000 1.039 44 G HN 0.306 nan 8.290 nan 0.000 0.509 45 L N -0.202 121.119 121.223 0.165 0.000 2.375 45 L HA 0.405 4.818 4.340 0.120 0.000 0.271 45 L C 0.152 177.177 176.870 0.258 0.000 1.107 45 L CA -0.221 54.758 54.840 0.230 0.000 0.806 45 L CB 1.241 43.448 42.059 0.246 0.000 1.146 45 L HN 0.456 nan 8.230 nan 0.000 0.447 46 E N 1.405 121.788 120.200 0.304 0.000 2.199 46 E HA 0.134 4.556 4.350 0.120 0.000 0.265 46 E C -1.569 175.200 176.600 0.281 0.000 0.882 46 E CA -0.681 55.920 56.400 0.334 0.000 0.759 46 E CB 1.966 31.938 29.700 0.453 0.000 1.148 46 E HN 0.414 nan 8.360 nan 0.000 0.412 47 W N 6.007 127.362 121.300 0.092 0.000 2.356 47 W HA 0.147 4.879 4.660 0.120 0.000 0.311 47 W C 0.547 176.978 176.519 -0.147 0.000 1.328 47 W CA 0.000 57.347 57.345 0.004 0.000 1.251 47 W CB 0.448 29.909 29.460 0.001 0.000 1.280 47 W HN 0.603 nan 8.180 nan 0.000 0.524 48 I N 4.533 124.686 120.570 -0.696 0.000 3.339 48 I HA 0.429 4.671 4.170 0.120 0.000 0.285 48 I C 0.672 176.319 176.117 -0.785 0.000 1.201 48 I CA 0.880 61.561 61.300 -1.032 0.000 1.434 48 I CB 0.079 37.301 38.000 -1.296 0.000 1.152 48 I HN 0.477 nan 8.210 nan 0.000 0.443 49 G N 0.682 108.846 108.800 -1.061 0.000 2.495 49 G HA2 0.405 4.438 3.960 0.120 0.000 0.294 49 G HA3 0.405 4.438 3.960 0.120 0.000 0.294 49 G C -1.919 172.624 174.900 -0.595 0.000 1.397 49 G CA -0.453 44.199 45.100 -0.746 0.000 0.790 49 G HN 0.194 nan 8.290 nan 0.000 0.486 50 E N -1.247 118.852 120.200 -0.167 0.000 2.392 50 E HA 0.672 5.094 4.350 0.120 0.000 0.279 50 E C -1.997 174.697 176.600 0.158 0.000 0.964 50 E CA -0.749 55.739 56.400 0.146 0.000 0.777 50 E CB 2.971 32.854 29.700 0.306 0.000 1.249 50 E HN 0.653 nan 8.360 nan 0.000 0.449 51 I N 2.113 122.890 120.570 0.345 0.000 2.787 51 I HA 0.280 4.522 4.170 0.120 0.000 0.294 51 I C -2.081 174.113 176.117 0.128 0.000 1.365 51 I CA -0.385 61.053 61.300 0.230 0.000 1.029 51 I CB 2.068 40.120 38.000 0.086 0.000 1.313 51 I HN 0.530 nan 8.210 nan 0.000 0.431 52 D N 7.877 128.101 120.400 -0.293 0.000 2.280 52 D HA 0.502 5.214 4.640 0.120 0.000 0.236 52 D C -2.155 173.885 176.300 -0.433 0.000 1.082 52 D CA -2.179 51.331 54.000 -0.816 0.000 0.834 52 D CB 2.295 42.266 40.800 -1.383 0.000 1.100 52 D HN 0.180 nan 8.370 nan 0.000 0.486 53 P HA -0.174 nan 4.420 nan 0.000 0.214 53 P C 1.432 178.537 177.300 -0.323 0.000 1.162 53 P CA 1.437 64.273 63.100 -0.440 0.000 0.879 53 P CB -0.020 31.133 31.700 -0.912 0.000 0.786 54 S N -0.333 115.164 115.700 -0.338 0.000 2.369 54 S HA -0.261 4.281 4.470 0.120 0.000 0.225 54 S C 1.762 176.256 174.600 -0.177 0.000 1.043 54 S CA 2.299 60.359 58.200 -0.234 0.000 1.074 54 S CB -1.585 61.471 63.200 -0.240 0.000 0.962 54 S HN 0.086 nan 8.310 nan 0.000 0.433 55 D N 0.389 120.673 120.400 -0.193 0.000 2.402 55 D HA 0.237 4.949 4.640 0.120 0.000 0.216 55 D C 0.196 176.462 176.300 -0.055 0.000 1.128 55 D CA 0.619 54.546 54.000 -0.122 0.000 0.833 55 D CB 0.102 40.812 40.800 -0.150 0.000 0.971 55 D HN 0.381 nan 8.370 nan 0.000 0.503 56 S N 0.432 116.083 115.700 -0.083 0.000 3.484 56 S HA -0.295 4.247 4.470 0.120 0.000 0.384 56 S C -0.732 173.900 174.600 0.053 0.000 0.932 56 S CA -0.010 58.169 58.200 -0.035 0.000 1.293 56 S CB -1.667 61.523 63.200 -0.016 0.000 0.919 56 S HN 0.426 nan 8.310 nan 0.000 0.540 57 Y N 3.870 124.085 120.300 -0.142 0.000 2.478 57 Y HA 0.505 5.128 4.550 0.120 0.000 0.329 57 Y C -2.111 173.801 175.900 0.020 0.000 0.967 57 Y CA -2.237 55.825 58.100 -0.062 0.000 1.255 57 Y CB 1.425 39.858 38.460 -0.046 0.000 1.103 57 Y HN 0.276 nan 8.280 nan 0.000 0.497 58 P HA 0.143 nan 4.420 nan 0.000 0.278 58 P C -0.922 176.033 177.300 -0.576 0.000 1.238 58 P CA -0.244 62.566 63.100 -0.483 0.000 0.794 58 P CB 1.283 32.552 31.700 -0.719 0.000 0.955 59 N N 1.939 120.386 118.700 -0.422 0.000 2.577 59 N HA 0.245 5.057 4.740 0.120 0.000 0.275 59 N C -1.215 174.219 175.510 -0.127 0.000 1.091 59 N CA -0.389 52.542 53.050 -0.198 0.000 0.843 59 N CB 0.122 38.624 38.487 0.026 0.000 1.295 59 N HN 0.178 nan 8.380 nan 0.000 0.530 60 Y N 0.569 120.900 120.300 0.051 0.000 2.326 60 Y HA 0.334 4.956 4.550 0.120 0.000 0.324 60 Y C 1.236 177.251 175.900 0.192 0.000 1.291 60 Y CA -0.666 57.467 58.100 0.055 0.000 1.348 60 Y CB 0.646 39.123 38.460 0.029 0.000 1.294 60 Y HN 0.381 nan 8.280 nan 0.000 0.525 61 N N 1.674 120.627 118.700 0.423 0.000 2.457 61 N HA 0.037 4.849 4.740 0.120 0.000 0.250 61 N C 0.753 176.478 175.510 0.359 0.000 0.982 61 N CA -0.003 53.314 53.050 0.445 0.000 0.941 61 N CB 1.040 39.830 38.487 0.504 0.000 1.120 61 N HN 0.654 nan 8.380 nan 0.000 0.505 62 E N 3.915 124.272 120.200 0.261 0.000 2.172 62 E HA -0.281 4.141 4.350 0.120 0.000 0.213 62 E C 0.986 177.653 176.600 0.112 0.000 1.051 62 E CA 1.957 58.453 56.400 0.160 0.000 0.860 62 E CB 0.130 29.903 29.700 0.121 0.000 0.755 62 E HN 0.674 nan 8.360 nan 0.000 0.462 63 K N -1.023 119.452 120.400 0.124 0.000 2.001 63 K HA -0.180 4.213 4.320 0.120 0.000 0.214 63 K C 2.027 178.537 176.600 -0.151 0.000 1.050 63 K CA 1.860 58.117 56.287 -0.049 0.000 0.934 63 K CB -0.475 31.937 32.500 -0.146 0.000 0.718 63 K HN 0.186 nan 8.250 nan 0.000 0.443 64 F N 1.467 121.404 119.950 -0.022 0.000 2.802 64 F HA 0.040 4.639 4.527 0.119 0.000 0.300 64 F C 0.580 176.245 175.800 -0.224 0.000 1.168 64 F CA 0.302 58.243 58.000 -0.099 0.000 1.433 64 F CB -0.368 38.573 39.000 -0.097 0.000 1.115 64 F HN -0.234 nan 8.300 nan 0.000 0.582 65 K N 1.282 121.647 120.400 -0.058 0.000 2.046 65 K HA 0.178 4.570 4.320 0.120 0.000 0.248 65 K C 1.041 177.523 176.600 -0.197 0.000 1.123 65 K CA 0.792 56.940 56.287 -0.232 0.000 1.145 65 K CB -0.802 31.651 32.500 -0.078 0.000 1.028 65 K HN 0.506 nan 8.250 nan 0.000 0.354 66 G N 1.900 110.549 108.800 -0.252 0.000 2.813 66 G HA2 -0.202 3.830 3.960 0.120 0.000 0.194 66 G HA3 -0.202 3.830 3.960 0.120 0.000 0.194 66 G C 0.841 175.665 174.900 -0.126 0.000 1.010 66 G CA 0.038 45.044 45.100 -0.157 0.000 0.771 66 G HN 0.448 nan 8.290 nan 0.000 0.485 67 K N 1.504 121.836 120.400 -0.113 0.000 2.054 67 K HA 0.699 5.091 4.320 0.120 0.000 0.207 67 K C 1.385 177.926 176.600 -0.099 0.000 1.031 67 K CA 1.494 57.742 56.287 -0.065 0.000 0.952 67 K CB -0.481 32.018 32.500 -0.002 0.000 0.775 67 K HN 0.810 nan 8.250 nan 0.000 0.447 68 A N 0.203 122.950 122.820 -0.121 0.000 2.316 68 A HA 0.498 4.890 4.320 0.120 0.000 0.284 68 A C -0.830 176.611 177.584 -0.239 0.000 1.115 68 A CA -0.152 51.769 52.037 -0.193 0.000 0.812 68 A CB 0.631 19.500 19.000 -0.218 0.000 1.064 68 A HN 0.351 nan 8.150 nan 0.000 0.489 69 T N 3.970 118.438 114.554 -0.143 0.000 3.038 69 T HA 0.323 4.745 4.350 0.120 0.000 0.344 69 T C -0.303 174.389 174.700 -0.014 0.000 1.054 69 T CA -0.424 61.667 62.100 -0.015 0.000 1.092 69 T CB 0.079 68.926 68.868 -0.034 0.000 1.031 69 T HN 0.447 nan 8.240 nan 0.000 0.482 70 L N 2.899 124.164 121.223 0.070 0.000 2.483 70 L HA 0.485 4.897 4.340 0.120 0.000 0.276 70 L C 0.888 177.747 176.870 -0.020 0.000 1.213 70 L CA 0.965 55.760 54.840 -0.076 0.000 0.843 70 L CB 0.254 42.247 42.059 -0.109 0.000 1.107 70 L HN 0.655 nan 8.230 nan 0.000 0.487 71 T N 1.261 115.822 114.554 0.012 0.000 2.786 71 T HA 0.686 5.108 4.350 0.120 0.000 0.316 71 T C -1.043 173.749 174.700 0.153 0.000 1.503 71 T CA -0.394 61.733 62.100 0.044 0.000 1.019 71 T CB 2.262 71.128 68.868 -0.004 0.000 1.415 71 T HN 0.281 nan 8.240 nan 0.000 0.496 72 V N 0.947 120.942 119.914 0.135 0.000 3.216 72 V HA 0.696 4.888 4.120 0.120 0.000 0.302 72 V C -1.615 174.592 176.094 0.189 0.000 1.286 72 V CA -0.956 61.508 62.300 0.274 0.000 1.048 72 V CB 2.438 34.395 31.823 0.224 0.000 1.081 72 V HN 1.001 nan 8.190 nan 0.000 0.442 73 D N 0.590 121.182 120.400 0.320 0.000 2.575 73 D HA 0.613 5.325 4.640 0.120 0.000 0.250 73 D C 0.556 177.046 176.300 0.318 0.000 1.279 73 D CA 0.211 54.337 54.000 0.209 0.000 0.925 73 D CB 1.977 42.848 40.800 0.120 0.000 1.261 73 D HN 0.618 nan 8.370 nan 0.000 0.567 74 K N 1.266 121.814 120.400 0.246 0.000 2.062 74 K HA -0.102 4.290 4.320 0.120 0.000 0.205 74 K C 1.946 178.665 176.600 0.199 0.000 1.051 74 K CA 1.792 58.251 56.287 0.286 0.000 0.941 74 K CB -1.192 31.400 32.500 0.154 0.000 0.719 74 K HN 0.562 nan 8.250 nan 0.000 0.440 75 S N -0.437 115.334 115.700 0.120 0.000 2.440 75 S HA -0.012 4.530 4.470 0.120 0.000 0.238 75 S C 2.237 176.875 174.600 0.063 0.000 1.010 75 S CA 1.760 60.006 58.200 0.076 0.000 0.972 75 S CB -0.451 62.780 63.200 0.052 0.000 0.774 75 S HN 0.865 nan 8.310 nan 0.000 0.501 76 S N -0.168 115.579 115.700 0.079 0.000 2.540 76 S HA 0.599 5.141 4.470 0.120 0.000 0.222 76 S C 0.723 175.288 174.600 -0.058 0.000 1.008 76 S CA 0.374 58.595 58.200 0.036 0.000 0.939 76 S CB 0.062 63.312 63.200 0.084 0.000 0.865 76 S HN 0.588 nan 8.310 nan 0.000 0.499 77 S N 0.970 116.618 115.700 -0.087 0.000 3.697 77 S HA -0.121 4.421 4.470 0.120 0.000 0.388 77 S C -0.197 173.949 174.600 -0.756 0.000 0.941 77 S CA 0.896 58.721 58.200 -0.624 0.000 1.247 77 S CB -1.657 61.251 63.200 -0.488 0.000 0.904 77 S HN 1.216 nan 8.310 nan 0.000 0.518 78 T N 0.908 115.269 114.554 -0.321 0.000 3.071 78 T HA 0.677 5.099 4.350 0.120 0.000 0.311 78 T C -0.360 174.575 174.700 0.391 0.000 1.042 78 T CA 0.296 62.371 62.100 -0.042 0.000 1.028 78 T CB 1.410 70.298 68.868 0.034 0.000 1.068 78 T HN 1.055 nan 8.240 nan 0.000 0.451 79 A N 3.942 126.971 122.820 0.348 0.000 2.304 79 A HA 0.803 5.195 4.320 0.120 0.000 0.301 79 A C -1.482 176.359 177.584 0.429 0.000 1.132 79 A CA -0.378 51.994 52.037 0.559 0.000 0.819 79 A CB 0.410 19.795 19.000 0.642 0.000 1.094 79 A HN 0.798 nan 8.150 nan 0.000 0.492 80 Y N 0.120 120.562 120.300 0.237 0.000 2.421 80 Y HA 0.538 5.160 4.550 0.120 0.000 0.339 80 Y C -0.077 175.665 175.900 -0.262 0.000 0.996 80 Y CA -0.587 57.552 58.100 0.065 0.000 1.046 80 Y CB 2.199 40.681 38.460 0.037 0.000 1.226 80 Y HN 0.735 nan 8.280 nan 0.000 0.445 81 M N 3.871 123.230 119.600 -0.402 0.000 2.227 81 M HA 0.432 4.984 4.480 0.120 0.000 0.335 81 M C -1.252 174.876 176.300 -0.287 0.000 1.053 81 M CA -0.408 54.488 55.300 -0.674 0.000 0.973 81 M CB 1.289 33.069 32.600 -1.366 0.000 1.623 81 M HN 0.755 nan 8.290 nan 0.000 0.434 82 Q N 5.240 124.916 119.800 -0.207 0.000 2.357 82 Q HA 0.341 4.753 4.340 0.120 0.000 0.266 82 Q C -1.682 174.242 176.000 -0.127 0.000 1.021 82 Q CA -0.764 54.973 55.803 -0.109 0.000 0.784 82 Q CB 1.187 29.891 28.738 -0.056 0.000 1.243 82 Q HN 0.685 nan 8.270 nan 0.000 0.465 83 L N 3.455 124.613 121.223 -0.108 0.000 2.325 83 L HA 0.289 4.701 4.340 0.120 0.000 0.284 83 L C 0.054 176.900 176.870 -0.040 0.000 1.089 83 L CA 0.372 55.161 54.840 -0.086 0.000 0.836 83 L CB 0.691 42.713 42.059 -0.062 0.000 1.184 83 L HN 0.635 nan 8.230 nan 0.000 0.444 84 S N 1.721 117.394 115.700 -0.045 0.000 2.584 84 S HA 0.188 4.731 4.470 0.120 0.000 0.273 84 S C 0.763 175.353 174.600 -0.017 0.000 1.311 84 S CA -0.531 57.650 58.200 -0.031 0.000 1.034 84 S CB 0.864 64.038 63.200 -0.044 0.000 0.939 84 S HN 0.626 nan 8.310 nan 0.000 0.513 85 S N 1.098 116.792 115.700 -0.010 0.000 3.280 85 S HA -0.155 4.387 4.470 0.120 0.000 0.349 85 S C 0.267 174.870 174.600 0.005 0.000 0.936 85 S CA -0.008 58.189 58.200 -0.004 0.000 1.301 85 S CB -1.446 61.747 63.200 -0.011 0.000 0.907 85 S HN 0.562 nan 8.310 nan 0.000 0.516 86 L N 1.068 122.302 121.223 0.018 0.000 2.559 86 L HA 0.112 4.524 4.340 0.120 0.000 0.282 86 L C 0.980 177.867 176.870 0.029 0.000 1.232 86 L CA 0.771 55.633 54.840 0.036 0.000 0.885 86 L CB 0.613 42.703 42.059 0.053 0.000 1.131 86 L HN 0.432 nan 8.230 nan 0.000 0.498 87 T N 0.543 115.118 114.554 0.035 0.000 2.883 87 T HA 0.246 4.668 4.350 0.120 0.000 0.296 87 T C 0.949 175.665 174.700 0.027 0.000 1.117 87 T CA 0.047 62.159 62.100 0.021 0.000 1.006 87 T CB 1.657 70.530 68.868 0.008 0.000 1.191 87 T HN 0.801 nan 8.240 nan 0.000 0.508 88 S N 1.931 117.635 115.700 0.008 0.000 2.427 88 S HA -0.295 4.247 4.470 0.120 0.000 0.261 88 S C 2.147 176.758 174.600 0.019 0.000 1.091 88 S CA 2.650 60.851 58.200 0.003 0.000 1.251 88 S CB -1.622 61.571 63.200 -0.011 0.000 1.160 88 S HN 1.039 nan 8.310 nan 0.000 0.436 89 E N 1.608 121.820 120.200 0.019 0.000 2.147 89 E HA -0.211 4.211 4.350 0.120 0.000 0.199 89 E C 1.249 177.885 176.600 0.060 0.000 1.005 89 E CA 1.714 58.132 56.400 0.030 0.000 0.810 89 E CB -1.494 28.218 29.700 0.020 0.000 0.736 89 E HN 0.868 nan 8.360 nan 0.000 0.460 90 D N 0.105 120.554 120.400 0.082 0.000 2.934 90 D HA 0.293 5.005 4.640 0.120 0.000 0.237 90 D C -1.027 175.367 176.300 0.157 0.000 1.158 90 D CA 0.092 54.187 54.000 0.157 0.000 0.971 90 D CB 0.152 41.060 40.800 0.181 0.000 1.123 90 D HN 0.169 nan 8.370 nan 0.000 0.467 91 S N 0.746 116.487 115.700 0.068 0.000 2.605 91 S HA 0.856 5.398 4.470 0.120 0.000 0.308 91 S C -0.510 174.036 174.600 -0.090 0.000 1.113 91 S CA -0.518 57.687 58.200 0.009 0.000 1.049 91 S CB 1.546 64.759 63.200 0.023 0.000 1.001 91 S HN 0.361 nan 8.310 nan 0.000 0.480 92 A N 2.098 124.759 122.820 -0.266 0.000 2.526 92 A HA 0.676 5.068 4.320 0.120 0.000 0.306 92 A C -1.397 175.881 177.584 -0.510 0.000 1.088 92 A CA -0.474 51.359 52.037 -0.340 0.000 0.600 92 A CB 0.052 18.865 19.000 -0.312 0.000 1.423 92 A HN 1.289 nan 8.150 nan 0.000 0.582 93 V N -1.512 118.154 119.914 -0.413 0.000 2.394 93 V HA 0.800 4.992 4.120 0.120 0.000 0.282 93 V C -1.272 174.583 176.094 -0.398 0.000 1.031 93 V CA -0.570 61.492 62.300 -0.397 0.000 0.881 93 V CB 0.500 32.132 31.823 -0.318 0.000 0.982 93 V HN 0.737 nan 8.190 nan 0.000 0.451 94 Y N 4.508 124.735 120.300 -0.123 0.000 2.328 94 Y HA 0.692 5.315 4.550 0.122 0.000 0.337 94 Y C -0.344 175.539 175.900 -0.028 0.000 0.966 94 Y CA -1.191 56.934 58.100 0.041 0.000 1.136 94 Y CB 1.399 39.966 38.460 0.179 0.000 1.170 94 Y HN 0.671 nan 8.280 nan 0.000 0.470 95 Y N 1.863 122.386 120.300 0.371 0.000 2.387 95 Y HA 0.538 5.160 4.550 0.120 0.000 0.336 95 Y C 0.398 176.215 175.900 -0.138 0.000 1.067 95 Y CA -1.176 57.048 58.100 0.207 0.000 1.114 95 Y CB 1.261 40.006 38.460 0.474 0.000 1.208 95 Y HN 0.706 nan 8.280 nan 0.000 0.458 96 c N 0.990 119.380 118.600 -0.349 0.000 2.391 96 c HA 1.030 5.672 4.570 0.120 0.000 0.339 96 c C -0.054 173.774 174.090 -0.436 0.000 1.205 96 c CA -0.515 55.177 56.329 -1.061 0.000 1.937 96 c CB 0.185 41.854 42.510 -1.401 0.000 2.341 96 c HN 1.060 nan 8.230 nan 0.000 0.516 97 A N 2.222 124.782 122.820 -0.433 0.000 2.568 97 A HA 0.989 5.381 4.320 0.120 0.000 0.291 97 A C -0.405 177.104 177.584 -0.125 0.000 1.159 97 A CA 0.149 51.984 52.037 -0.337 0.000 0.679 97 A CB 1.055 19.529 19.000 -0.876 0.000 1.285 97 A HN 2.291 nan 8.150 nan 0.000 0.428 98 S N -0.902 114.765 115.700 -0.056 0.000 2.667 98 S HA 0.789 5.331 4.470 0.120 0.000 0.292 98 S C -1.262 173.459 174.600 0.202 0.000 1.126 98 S CA -0.597 57.664 58.200 0.101 0.000 0.881 98 S CB 1.454 64.707 63.200 0.089 0.000 1.132 98 S HN 1.075 nan 8.310 nan 0.000 0.492 99 L N 2.465 123.855 121.223 0.279 0.000 2.324 99 L HA 0.507 4.920 4.340 0.120 0.000 0.274 99 L C -0.989 176.089 176.870 0.346 0.000 1.012 99 L CA -0.443 54.594 54.840 0.328 0.000 0.859 99 L CB 1.174 43.439 42.059 0.344 0.000 1.224 99 L HN 0.987 nan 8.230 nan 0.000 0.429 100 Y N 3.150 123.538 120.300 0.146 0.000 3.127 100 Y HA -0.004 4.618 4.550 0.120 0.000 0.196 100 Y C 1.369 177.358 175.900 0.148 0.000 0.920 100 Y CA 0.656 58.807 58.100 0.085 0.000 1.664 100 Y CB -0.067 38.283 38.460 -0.184 0.000 1.399 100 Y HN 0.501 nan 8.280 nan 0.000 0.435 101 Y N 0.258 120.691 120.300 0.221 0.000 2.373 101 Y HA -0.008 4.615 4.550 0.120 0.000 0.293 101 Y C -0.324 175.444 175.900 -0.220 0.000 1.129 101 Y CA 0.721 58.775 58.100 -0.077 0.000 1.226 101 Y CB -0.232 38.079 38.460 -0.248 0.000 1.000 101 Y HN 0.094 nan 8.280 nan 0.000 0.549 102 Y N -0.218 120.258 120.300 0.294 0.000 2.403 102 Y HA 0.484 5.106 4.550 0.120 0.000 0.323 102 Y C 0.969 176.981 175.900 0.187 0.000 1.226 102 Y CA -1.275 56.943 58.100 0.196 0.000 1.235 102 Y CB 0.405 38.949 38.460 0.140 0.000 1.248 102 Y HN -0.055 nan 8.280 nan 0.000 0.489 103 G N 0.661 109.739 108.800 0.464 0.000 2.343 103 G HA2 0.122 4.154 3.960 0.120 0.000 0.254 103 G HA3 0.122 4.154 3.960 0.120 0.000 0.254 103 G C 0.798 175.869 174.900 0.286 0.000 1.277 103 G CA -0.216 45.091 45.100 0.344 0.000 0.909 103 G HN 0.802 nan 8.290 nan 0.000 0.502 104 T N 2.144 116.785 114.554 0.144 0.000 2.774 104 T HA -0.318 4.104 4.350 0.120 0.000 0.264 104 T C 2.772 177.474 174.700 0.003 0.000 1.037 104 T CA 2.385 64.525 62.100 0.068 0.000 1.152 104 T CB -0.178 68.692 68.868 0.003 0.000 0.842 104 T HN 0.818 nan 8.240 nan 0.000 0.483 105 S N 0.064 115.726 115.700 -0.063 0.000 2.474 105 S HA -0.093 4.449 4.470 0.120 0.000 0.235 105 S C 1.593 176.036 174.600 -0.262 0.000 0.997 105 S CA 0.695 58.773 58.200 -0.202 0.000 0.949 105 S CB -0.661 62.361 63.200 -0.297 0.000 0.766 105 S HN 0.625 nan 8.310 nan 0.000 0.517 106 Y N 1.927 122.219 120.300 -0.013 0.000 2.544 106 Y HA 0.329 4.951 4.550 0.120 0.000 0.286 106 Y C 2.149 178.019 175.900 -0.050 0.000 1.141 106 Y CA -0.246 57.833 58.100 -0.035 0.000 1.299 106 Y CB -0.738 37.700 38.460 -0.037 0.000 1.030 106 Y HN 0.390 nan 8.280 nan 0.000 0.543 107 G N 0.581 109.427 108.800 0.077 0.000 2.244 107 G HA2 -0.316 3.717 3.960 0.120 0.000 0.274 107 G HA3 -0.316 3.717 3.960 0.120 0.000 0.274 107 G C 0.068 174.981 174.900 0.022 0.000 1.002 107 G CA 0.512 45.605 45.100 -0.011 0.000 0.740 107 G HN 0.175 nan 8.290 nan 0.000 0.516 108 V N 1.411 121.397 119.914 0.121 0.000 2.381 108 V HA 0.306 4.499 4.120 0.120 0.000 0.257 108 V C 0.850 177.049 176.094 0.176 0.000 1.057 108 V CA -0.419 61.953 62.300 0.119 0.000 1.013 108 V CB 0.688 32.547 31.823 0.062 0.000 1.069 108 V HN 0.296 nan 8.190 nan 0.000 0.484 109 L N 6.854 128.128 121.223 0.084 0.000 2.410 109 L HA 0.405 4.817 4.340 0.120 0.000 0.273 109 L C 0.291 177.234 176.870 0.121 0.000 1.152 109 L CA 0.545 55.393 54.840 0.014 0.000 0.855 109 L CB 0.604 42.497 42.059 -0.276 0.000 1.129 109 L HN 0.778 nan 8.230 nan 0.000 0.463 110 D N 1.023 121.506 120.400 0.137 0.000 2.570 110 D HA 0.409 5.121 4.640 0.120 0.000 0.244 110 D C -0.259 176.135 176.300 0.157 0.000 1.178 110 D CA -0.119 54.017 54.000 0.227 0.000 0.881 110 D CB 0.760 41.715 40.800 0.257 0.000 1.453 110 D HN 0.622 nan 8.370 nan 0.000 0.447 111 Y N -1.679 118.734 120.300 0.188 0.000 2.942 111 Y HA -0.045 4.577 4.550 0.120 0.000 0.149 111 Y C -1.106 174.903 175.900 0.181 0.000 1.751 111 Y CA -0.255 57.919 58.100 0.124 0.000 0.938 111 Y CB -2.585 35.864 38.460 -0.019 0.000 1.525 111 Y HN 0.462 nan 8.280 nan 0.000 0.350 112 W N 1.471 122.760 121.300 -0.018 0.000 2.225 112 W HA 0.661 5.394 4.660 0.122 0.000 0.377 112 W C 0.923 177.437 176.519 -0.009 0.000 1.418 112 W CA 0.242 57.574 57.345 -0.022 0.000 1.562 112 W CB 1.084 30.502 29.460 -0.070 0.000 1.297 112 W HN 1.035 nan 8.180 nan 0.000 0.686 113 G N -0.389 108.625 108.800 0.358 0.000 2.613 113 G HA2 0.322 4.354 3.960 0.120 0.000 0.303 113 G HA3 0.322 4.354 3.960 0.120 0.000 0.303 113 G C -0.168 174.897 174.900 0.276 0.000 1.312 113 G CA -0.258 44.970 45.100 0.213 0.000 1.036 113 G HN 0.398 nan 8.290 nan 0.000 0.513 114 Q N -1.381 118.519 119.800 0.167 0.000 2.107 114 Q HA 0.420 4.832 4.340 0.120 0.000 0.195 114 Q C 0.929 177.004 176.000 0.125 0.000 0.964 114 Q CA 1.446 57.339 55.803 0.150 0.000 0.833 114 Q CB 0.150 28.923 28.738 0.059 0.000 0.910 114 Q HN 1.236 nan 8.270 nan 0.000 0.465 115 G N -1.660 107.135 108.800 -0.009 0.000 2.321 115 G HA2 0.242 4.274 3.960 0.120 0.000 0.339 115 G HA3 0.242 4.274 3.960 0.120 0.000 0.339 115 G C -1.314 173.517 174.900 -0.115 0.000 1.518 115 G CA -0.452 44.517 45.100 -0.219 0.000 0.994 115 G HN -0.015 nan 8.290 nan 0.000 0.668 116 T N 1.116 115.603 114.554 -0.111 0.000 2.949 116 T HA 0.596 5.019 4.350 0.120 0.000 0.300 116 T C -0.097 174.576 174.700 -0.045 0.000 0.988 116 T CA -0.376 61.717 62.100 -0.011 0.000 0.993 116 T CB 1.438 70.366 68.868 0.099 0.000 0.984 116 T HN 0.794 nan 8.240 nan 0.000 0.442 117 S N 2.766 118.437 115.700 -0.049 0.000 2.415 117 S HA 0.375 4.917 4.470 0.120 0.000 0.313 117 S C 0.489 175.081 174.600 -0.013 0.000 1.067 117 S CA -0.767 57.391 58.200 -0.070 0.000 1.099 117 S CB 0.261 63.428 63.200 -0.055 0.000 0.991 117 S HN 0.540 nan 8.310 nan 0.000 0.491 118 V N 3.694 123.602 119.914 -0.010 0.000 2.583 118 V HA 0.373 4.565 4.120 0.120 0.000 0.287 118 V C 0.459 176.583 176.094 0.049 0.000 1.051 118 V CA -0.267 62.075 62.300 0.069 0.000 1.010 118 V CB 1.185 33.118 31.823 0.183 0.000 0.988 118 V HN 0.791 nan 8.190 nan 0.000 0.478 119 T N 3.867 118.473 114.554 0.086 0.000 2.847 119 T HA 0.413 4.835 4.350 0.120 0.000 0.291 119 T C -0.360 174.408 174.700 0.114 0.000 0.998 119 T CA -0.430 61.733 62.100 0.105 0.000 0.967 119 T CB 1.397 70.361 68.868 0.160 0.000 0.954 119 T HN 0.727 nan 8.240 nan 0.000 0.441 120 V N 1.725 121.685 119.914 0.077 0.000 2.385 120 V HA 0.884 5.076 4.120 0.120 0.000 0.269 120 V C -0.037 176.062 176.094 0.008 0.000 1.043 120 V CA -0.301 62.031 62.300 0.054 0.000 0.906 120 V CB 0.778 32.624 31.823 0.040 0.000 0.995 120 V HN 0.818 nan 8.190 nan 0.000 0.467 121 S N 3.177 118.881 115.700 0.006 0.000 2.535 121 S HA 0.516 5.058 4.470 0.120 0.000 0.272 121 S C 0.521 175.051 174.600 -0.118 0.000 1.149 121 S CA 0.067 58.183 58.200 -0.140 0.000 0.888 121 S CB 2.065 65.083 63.200 -0.303 0.000 1.110 121 S HN 1.398 nan 8.310 nan 0.000 0.463 122 S N 2.455 118.046 115.700 -0.182 0.000 2.535 122 S HA 0.411 4.953 4.470 0.120 0.000 0.214 122 S C 0.880 175.395 174.600 -0.142 0.000 0.980 122 S CA 0.223 58.357 58.200 -0.111 0.000 0.907 122 S CB -0.064 63.084 63.200 -0.087 0.000 0.790 122 S HN 1.204 nan 8.310 nan 0.000 0.510 123 A N 2.265 124.880 122.820 -0.341 0.000 2.522 123 A HA 0.517 4.909 4.320 0.120 0.000 0.256 123 A C 0.769 178.352 177.584 -0.001 0.000 1.086 123 A CA 0.071 51.919 52.037 -0.315 0.000 0.763 123 A CB -0.503 18.053 19.000 -0.740 0.000 1.024 123 A HN 0.713 nan 8.150 nan 0.000 0.502 124 K N 1.912 122.353 120.400 0.069 0.000 2.143 124 K HA 0.471 4.863 4.320 0.120 0.000 0.239 124 K C 0.530 177.274 176.600 0.241 0.000 1.048 124 K CA 0.475 56.848 56.287 0.144 0.000 0.867 124 K CB -0.474 32.075 32.500 0.083 0.000 1.088 124 K HN 0.853 nan 8.250 nan 0.000 0.510 125 T N 1.821 116.489 114.554 0.189 0.000 2.867 125 T HA 0.348 4.770 4.350 0.120 0.000 0.297 125 T C -0.106 174.713 174.700 0.199 0.000 0.989 125 T CA 0.286 62.499 62.100 0.188 0.000 1.159 125 T CB 0.148 69.072 68.868 0.094 0.000 0.928 125 T HN 0.556 nan 8.240 nan 0.000 0.538 126 T N 5.951 120.674 114.554 0.282 0.000 2.971 126 T HA 0.465 4.887 4.350 0.120 0.000 0.304 126 T C -2.671 172.235 174.700 0.343 0.000 1.038 126 T CA -1.183 61.069 62.100 0.254 0.000 1.007 126 T CB 2.134 71.127 68.868 0.209 0.000 1.055 126 T HN 0.325 nan 8.240 nan 0.000 0.451 127 P HA 0.346 nan 4.420 nan 0.000 0.284 127 P C -2.610 174.735 177.300 0.075 0.000 1.253 127 P CA -1.560 61.691 63.100 0.252 0.000 0.800 127 P CB 0.460 32.263 31.700 0.172 0.000 0.961 128 P HA 0.129 nan 4.420 nan 0.000 0.286 128 P C -0.598 176.630 177.300 -0.121 0.000 1.293 128 P CA -0.205 62.819 63.100 -0.127 0.000 0.770 128 P CB 0.518 31.994 31.700 -0.373 0.000 1.206 129 S N -0.543 115.032 115.700 -0.208 0.000 2.756 129 S HA 0.339 4.881 4.470 0.120 0.000 0.303 129 S C -0.339 173.923 174.600 -0.563 0.000 1.135 129 S CA -0.608 57.408 58.200 -0.307 0.000 1.066 129 S CB 0.718 63.738 63.200 -0.300 0.000 1.008 129 S HN 0.176 nan 8.310 nan 0.000 0.482 130 V N 4.525 124.222 119.914 -0.363 0.000 2.465 130 V HA 0.488 4.680 4.120 0.120 0.000 0.279 130 V C -1.069 174.984 176.094 -0.068 0.000 1.045 130 V CA -0.449 61.682 62.300 -0.281 0.000 0.938 130 V CB 0.242 31.976 31.823 -0.149 0.000 0.986 130 V HN 0.716 nan 8.190 nan 0.000 0.467 131 Y N 4.946 125.238 120.300 -0.013 0.000 2.406 131 Y HA 0.547 5.165 4.550 0.113 0.000 0.340 131 Y C -2.408 173.509 175.900 0.027 0.000 0.975 131 Y CA -3.462 54.642 58.100 0.008 0.000 1.056 131 Y CB 2.267 40.736 38.460 0.016 0.000 1.210 131 Y HN 0.430 nan 8.280 nan 0.000 0.448 132 P HA 0.283 nan 4.420 nan 0.000 0.285 132 P C -1.004 176.377 177.300 0.136 0.000 1.259 132 P CA -0.420 62.774 63.100 0.157 0.000 0.794 132 P CB 1.773 33.544 31.700 0.118 0.000 0.940 133 L N 3.130 124.443 121.223 0.149 0.000 2.313 133 L HA 0.520 4.932 4.340 0.120 0.000 0.273 133 L C 0.452 177.368 176.870 0.076 0.000 1.028 133 L CA -0.512 54.389 54.840 0.102 0.000 0.871 133 L CB 0.568 42.689 42.059 0.103 0.000 1.242 133 L HN 0.409 nan 8.230 nan 0.000 0.434 134 A N 5.200 128.051 122.820 0.052 0.000 2.292 134 A HA 0.890 5.282 4.320 0.120 0.000 0.319 134 A C -2.069 175.525 177.584 0.016 0.000 1.206 134 A CA -1.097 50.961 52.037 0.034 0.000 0.835 134 A CB 0.114 19.134 19.000 0.032 0.000 1.164 134 A HN 0.507 nan 8.150 nan 0.000 0.505 135 P HA 0.278 nan 4.420 nan 0.000 0.271 135 P C 0.476 177.775 177.300 -0.000 0.000 1.233 135 P CA 0.072 63.171 63.100 -0.002 0.000 0.789 135 P CB 0.511 32.205 31.700 -0.010 0.000 0.951 136 G N -0.278 108.520 108.800 -0.003 0.000 2.557 136 G HA2 0.295 4.327 3.960 0.120 0.000 0.292 136 G HA3 0.295 4.327 3.960 0.120 0.000 0.292 136 G C 1.188 176.086 174.900 -0.003 0.000 1.237 136 G CA 0.084 45.182 45.100 -0.003 0.000 0.978 136 G HN 0.549 nan 8.290 nan 0.000 0.498 137 S N 0.005 115.704 115.700 -0.003 0.000 2.348 137 S HA 0.051 4.593 4.470 0.120 0.000 0.221 137 S C 1.800 176.398 174.600 -0.004 0.000 1.033 137 S CA 1.197 59.395 58.200 -0.003 0.000 1.010 137 S CB -0.761 62.437 63.200 -0.003 0.000 0.891 137 S HN 1.269 nan 8.310 nan 0.000 0.442 138 A N 1.825 124.643 122.820 -0.004 0.000 2.377 138 A HA 0.500 4.892 4.320 0.120 0.000 0.274 138 A C 0.910 178.491 177.584 -0.005 0.000 1.178 138 A CA 0.172 52.207 52.037 -0.004 0.000 0.836 138 A CB -1.301 17.697 19.000 -0.004 0.000 1.111 138 A HN 2.170 nan 8.150 nan 0.000 0.517 139 A N -0.576 122.241 122.820 -0.005 0.000 1.836 139 A HA 0.053 4.445 4.320 0.120 0.000 0.291 139 A C 0.255 177.836 177.584 -0.006 0.000 1.178 139 A CA 0.450 52.483 52.037 -0.006 0.000 0.617 139 A CB -2.033 16.963 19.000 -0.007 0.000 1.606 139 A HN 1.827 nan 8.150 nan 0.000 0.267 140 Q N 2.330 122.126 119.800 -0.006 0.000 2.493 140 Q HA 0.051 4.463 4.340 0.120 0.000 0.252 140 Q C 0.285 176.281 176.000 -0.007 0.000 1.343 140 Q CA 1.141 56.941 55.803 -0.006 0.000 0.894 140 Q CB -1.172 27.563 28.738 -0.005 0.000 1.600 140 Q HN 0.935 nan 8.270 nan 0.000 0.533 141 T N 2.577 117.127 114.554 -0.008 0.000 2.367 141 T HA -0.109 4.313 4.350 0.120 0.000 0.207 141 T C 0.709 175.403 174.700 -0.010 0.000 1.065 141 T CA 1.164 63.258 62.100 -0.010 0.000 1.252 141 T CB -0.799 68.063 68.868 -0.010 0.000 1.023 141 T HN 0.789 nan 8.240 nan 0.000 0.462 142 N N 2.336 121.028 118.700 -0.012 0.000 2.408 142 N HA 0.245 5.057 4.740 0.120 0.000 0.260 142 N C 1.655 177.155 175.510 -0.016 0.000 1.242 142 N CA -0.180 52.862 53.050 -0.013 0.000 0.959 142 N CB 0.225 38.704 38.487 -0.013 0.000 1.201 142 N HN 0.526 nan 8.380 nan 0.000 0.511 143 S N -0.301 115.389 115.700 -0.016 0.000 2.413 143 S HA -0.093 4.449 4.470 0.120 0.000 0.237 143 S C 0.625 175.210 174.600 -0.025 0.000 1.044 143 S CA 1.249 59.438 58.200 -0.019 0.000 1.024 143 S CB -0.262 62.928 63.200 -0.018 0.000 0.829 143 S HN 0.720 nan 8.310 nan 0.000 0.475 144 M N 0.975 120.558 119.600 -0.028 0.000 2.465 144 M HA 0.469 5.021 4.480 0.120 0.000 0.316 144 M C -0.944 175.332 176.300 -0.040 0.000 1.121 144 M CA -0.444 54.833 55.300 -0.038 0.000 0.934 144 M CB 1.986 34.559 32.600 -0.045 0.000 1.692 144 M HN -0.193 nan 8.290 nan 0.000 0.444 145 V N 1.317 121.202 119.914 -0.050 0.000 2.581 145 V HA 0.604 4.796 4.120 0.120 0.000 0.303 145 V C -0.079 175.971 176.094 -0.074 0.000 1.041 145 V CA -0.520 61.750 62.300 -0.050 0.000 0.907 145 V CB 1.996 33.792 31.823 -0.045 0.000 0.994 145 V HN 0.905 nan 8.190 nan 0.000 0.442 146 T N 5.777 120.288 114.554 -0.071 0.000 2.864 146 T HA 0.558 4.980 4.350 0.120 0.000 0.299 146 T C -0.470 174.175 174.700 -0.092 0.000 1.011 146 T CA -0.425 61.617 62.100 -0.097 0.000 0.975 146 T CB 0.752 69.577 68.868 -0.072 0.000 0.962 146 T HN 0.225 nan 8.240 nan 0.000 0.448 147 L N 1.939 123.074 121.223 -0.147 0.000 2.569 147 L HA 0.986 5.398 4.340 0.120 0.000 0.247 147 L C 1.005 177.813 176.870 -0.103 0.000 1.135 147 L CA -0.447 54.331 54.840 -0.104 0.000 0.812 147 L CB 0.254 42.242 42.059 -0.119 0.000 1.431 147 L HN 0.824 nan 8.230 nan 0.000 0.499 148 G N -1.429 107.406 108.800 0.057 0.000 2.506 148 G HA2 0.536 4.569 3.960 0.120 0.000 0.292 148 G HA3 0.536 4.569 3.960 0.120 0.000 0.292 148 G C -2.124 173.002 174.900 0.376 0.000 1.425 148 G CA -0.350 44.871 45.100 0.201 0.000 0.788 148 G HN 0.661 nan 8.290 nan 0.000 0.490 149 c N -0.973 117.850 118.600 0.372 0.000 2.994 149 c HA 0.765 5.407 4.570 0.120 0.000 0.304 149 c C -0.280 173.898 174.090 0.145 0.000 1.273 149 c CA -0.494 55.977 56.329 0.237 0.000 1.537 149 c CB 1.432 44.026 42.510 0.139 0.000 2.001 149 c HN 0.827 nan 8.230 nan 0.000 0.471 150 L N 2.289 123.569 121.223 0.095 0.000 2.678 150 L HA 0.449 4.861 4.340 0.120 0.000 0.250 150 L C -0.126 176.688 176.870 -0.092 0.000 1.455 150 L CA 0.040 54.910 54.840 0.050 0.000 0.823 150 L CB 0.663 42.794 42.059 0.120 0.000 1.107 150 L HN 0.601 nan 8.230 nan 0.000 0.514 151 V N 3.258 123.097 119.914 -0.124 0.000 2.416 151 V HA 0.082 4.274 4.120 0.120 0.000 0.260 151 V C 0.188 176.179 176.094 -0.171 0.000 1.018 151 V CA 0.427 62.580 62.300 -0.245 0.000 1.120 151 V CB -0.168 31.470 31.823 -0.308 0.000 1.081 151 V HN 0.718 nan 8.190 nan 0.000 0.474 152 K N 5.314 125.606 120.400 -0.180 0.000 2.340 152 K HA 0.720 5.112 4.320 0.120 0.000 0.244 152 K C 0.695 177.331 176.600 0.061 0.000 0.973 152 K CA -0.089 56.199 56.287 0.001 0.000 0.828 152 K CB 1.800 34.279 32.500 -0.036 0.000 1.226 152 K HN 0.959 nan 8.250 nan 0.000 0.437 153 G N 1.637 110.538 108.800 0.168 0.000 2.143 153 G HA2 -0.272 3.761 3.960 0.120 0.000 0.248 153 G HA3 -0.272 3.761 3.960 0.120 0.000 0.248 153 G C -0.477 174.540 174.900 0.194 0.000 0.991 153 G CA 0.890 46.067 45.100 0.128 0.000 0.689 153 G HN 0.662 nan 8.290 nan 0.000 0.522 154 Y N -1.445 118.872 120.300 0.028 0.000 2.374 154 Y HA 0.844 5.467 4.550 0.120 0.000 0.322 154 Y C -0.277 175.812 175.900 0.314 0.000 1.275 154 Y CA -3.415 54.700 58.100 0.025 0.000 1.307 154 Y CB 0.915 39.195 38.460 -0.299 0.000 1.282 154 Y HN 0.543 nan 8.280 nan 0.000 0.509 155 F N 2.721 122.772 119.950 0.169 0.000 2.655 155 F HA 0.476 5.073 4.527 0.118 0.000 0.324 155 F C -3.177 172.784 175.800 0.267 0.000 1.081 155 F CA -1.630 56.479 58.000 0.181 0.000 1.088 155 F CB 1.756 40.768 39.000 0.020 0.000 1.327 155 F HN 0.521 nan 8.300 nan 0.000 0.522 156 P HA 0.330 nan 4.420 nan 0.000 0.289 156 P C -0.908 176.326 177.300 -0.110 0.000 1.300 156 P CA -0.355 62.304 63.100 -0.734 0.000 0.828 156 P CB 1.631 32.730 31.700 -1.002 0.000 1.235 157 E N 0.153 120.211 120.200 -0.236 0.000 2.428 157 E HA 0.121 4.543 4.350 0.120 0.000 0.257 157 E C -1.616 174.959 176.600 -0.041 0.000 1.197 157 E CA -0.757 55.542 56.400 -0.169 0.000 0.974 157 E CB -0.472 28.997 29.700 -0.385 0.000 0.976 157 E HN 0.474 nan 8.360 nan 0.000 0.463 158 P HA 0.362 nan 4.420 nan 0.000 0.304 158 P C -1.107 176.285 177.300 0.154 0.000 1.310 158 P CA -0.525 62.595 63.100 0.034 0.000 0.796 158 P CB 1.190 32.882 31.700 -0.013 0.000 1.297 159 V N -0.534 119.428 119.914 0.080 0.000 2.711 159 V HA 0.295 4.487 4.120 0.120 0.000 0.304 159 V C -0.721 175.333 176.094 -0.067 0.000 1.097 159 V CA -0.275 62.008 62.300 -0.029 0.000 0.906 159 V CB 2.238 33.859 31.823 -0.336 0.000 1.015 159 V HN 0.625 nan 8.190 nan 0.000 0.427 160 T N 5.165 119.677 114.554 -0.070 0.000 2.767 160 T HA 0.621 5.043 4.350 0.120 0.000 0.284 160 T C -0.488 174.146 174.700 -0.110 0.000 0.973 160 T CA -0.368 61.690 62.100 -0.069 0.000 0.996 160 T CB 1.520 70.358 68.868 -0.050 0.000 0.927 160 T HN 0.363 nan 8.240 nan 0.000 0.456 161 V N 4.440 124.293 119.914 -0.101 0.000 2.448 161 V HA 0.708 4.900 4.120 0.120 0.000 0.295 161 V C 0.145 176.156 176.094 -0.138 0.000 1.025 161 V CA -0.685 61.519 62.300 -0.159 0.000 0.859 161 V CB 1.697 33.451 31.823 -0.116 0.000 0.988 161 V HN 1.149 nan 8.190 nan 0.000 0.431 162 T N 0.573 114.984 114.554 -0.239 0.000 2.933 162 T HA 0.604 5.026 4.350 0.120 0.000 0.305 162 T C -1.359 173.173 174.700 -0.281 0.000 1.092 162 T CA -0.689 61.326 62.100 -0.142 0.000 1.008 162 T CB 1.340 70.173 68.868 -0.059 0.000 1.102 162 T HN 0.415 nan 8.240 nan 0.000 0.469 163 W N 1.703 123.003 121.300 -0.000 0.000 2.349 163 W HA 0.534 5.300 4.660 0.178 0.000 0.309 163 W C 0.170 176.689 176.519 -0.001 0.000 1.083 163 W CA -0.170 57.176 57.345 0.001 0.000 1.224 163 W CB 0.608 30.070 29.460 0.004 0.000 1.256 163 W HN 0.819 nan 8.180 nan 0.000 0.461 164 N N 1.938 120.746 118.700 0.180 0.000 2.738 164 N HA -0.231 4.581 4.740 0.120 0.000 0.249 164 N C 0.020 175.568 175.510 0.063 0.000 1.047 164 N CA 1.362 54.480 53.050 0.113 0.000 0.707 164 N CB -1.825 36.740 38.487 0.131 0.000 0.937 164 N HN 0.475 nan 8.380 nan 0.000 0.545 165 S N -2.099 113.615 115.700 0.024 0.000 3.491 165 S HA -0.118 4.424 4.470 0.120 0.000 0.371 165 S C 1.599 176.214 174.600 0.025 0.000 0.980 165 S CA 1.831 60.035 58.200 0.008 0.000 1.204 165 S CB -1.525 61.676 63.200 0.002 0.000 0.915 165 S HN 1.542 nan 8.310 nan 0.000 0.482 166 G N -0.232 108.595 108.800 0.046 0.000 2.417 166 G HA2 -0.404 3.628 3.960 0.120 0.000 0.233 166 G HA3 -0.404 3.628 3.960 0.120 0.000 0.233 166 G C 1.113 176.048 174.900 0.059 0.000 1.103 166 G CA 0.736 45.867 45.100 0.052 0.000 0.647 166 G HN 0.970 nan 8.290 nan 0.000 0.512 167 S N 0.284 116.015 115.700 0.052 0.000 2.381 167 S HA -0.218 4.324 4.470 0.120 0.000 0.230 167 S C 2.184 176.816 174.600 0.052 0.000 1.052 167 S CA 2.216 60.443 58.200 0.045 0.000 1.068 167 S CB -0.272 62.953 63.200 0.041 0.000 0.918 167 S HN 1.021 nan 8.310 nan 0.000 0.448 168 L N 1.752 123.025 121.223 0.082 0.000 2.130 168 L HA 0.262 4.674 4.340 0.120 0.000 0.200 168 L C 0.684 177.596 176.870 0.070 0.000 1.075 168 L CA 1.033 55.917 54.840 0.074 0.000 0.768 168 L CB -1.077 41.047 42.059 0.108 0.000 0.933 168 L HN 0.052 nan 8.230 nan 0.000 0.451 169 S N 1.151 116.935 115.700 0.140 0.000 3.238 169 S HA -0.059 4.484 4.470 0.120 0.000 0.362 169 S C 0.543 175.181 174.600 0.063 0.000 0.778 169 S CA 0.868 59.153 58.200 0.142 0.000 2.155 169 S CB -1.051 62.259 63.200 0.183 0.000 1.157 169 S HN 0.533 nan 8.310 nan 0.000 0.668 170 S N 0.738 116.447 115.700 0.016 0.000 2.779 170 S HA 0.396 4.938 4.470 0.120 0.000 0.235 170 S C 0.655 175.232 174.600 -0.039 0.000 0.764 170 S CA -0.227 57.972 58.200 -0.002 0.000 1.050 170 S CB 0.872 64.073 63.200 0.001 0.000 1.485 170 S HN 0.819 nan 8.310 nan 0.000 0.485 171 G N 0.691 109.447 108.800 -0.073 0.000 4.882 171 G HA2 0.287 4.319 3.960 0.120 0.000 0.210 171 G HA3 0.287 4.319 3.960 0.120 0.000 0.210 171 G C -0.222 174.547 174.900 -0.219 0.000 0.811 171 G CA -0.192 44.821 45.100 -0.144 0.000 0.832 171 G HN 0.293 nan 8.290 nan 0.000 0.467 172 V N 0.166 120.008 119.914 -0.121 0.000 3.036 172 V HA 0.555 4.747 4.120 0.120 0.000 0.308 172 V C -0.069 176.055 176.094 0.051 0.000 1.070 172 V CA -0.423 61.836 62.300 -0.070 0.000 1.056 172 V CB 1.463 33.343 31.823 0.095 0.000 1.084 172 V HN 0.372 nan 8.190 nan 0.000 0.471 173 H N 0.059 119.129 119.070 -0.000 0.000 3.240 173 H HA 0.319 4.936 4.556 0.101 0.000 0.326 173 H C -1.036 174.204 175.328 -0.147 0.000 1.015 173 H CA -0.556 55.407 56.048 -0.142 0.000 1.504 173 H CB 1.559 31.242 29.762 -0.131 0.000 1.754 173 H HN 0.653 nan 8.280 nan 0.000 0.505 174 T N 4.703 119.199 114.554 -0.096 0.000 2.743 174 T HA 0.237 4.659 4.350 0.120 0.000 0.292 174 T C -0.105 174.473 174.700 -0.202 0.000 0.972 174 T CA -0.561 61.543 62.100 0.006 0.000 0.967 174 T CB 0.116 69.034 68.868 0.083 0.000 0.926 174 T HN 0.169 nan 8.240 nan 0.000 0.459 175 F N 3.211 123.207 119.950 0.077 0.000 2.382 175 F HA 0.394 4.901 4.527 -0.033 0.000 0.331 175 F C -1.853 173.978 175.800 0.052 0.000 1.121 175 F CA -2.751 55.281 58.000 0.052 0.000 1.183 175 F CB -0.253 38.783 39.000 0.061 0.000 1.207 175 F HN 0.303 nan 8.300 nan 0.000 0.555 176 P HA 0.079 nan 4.420 nan 0.000 0.263 176 P C -0.754 176.631 177.300 0.142 0.000 1.195 176 P CA -0.042 63.125 63.100 0.111 0.000 0.762 176 P CB 0.434 32.185 31.700 0.086 0.000 0.799 177 A N 4.619 127.505 122.820 0.110 0.000 3.017 177 A HA 0.133 4.525 4.320 0.120 0.000 0.283 177 A C 0.628 178.332 177.584 0.200 0.000 1.892 177 A CA -0.141 51.976 52.037 0.134 0.000 1.469 177 A CB -1.205 17.790 19.000 -0.007 0.000 0.999 177 A HN 0.509 nan 8.150 nan 0.000 0.605 178 V N 3.678 123.712 119.914 0.201 0.000 2.843 178 V HA 0.455 4.647 4.120 0.120 0.000 0.305 178 V C 0.094 176.317 176.094 0.216 0.000 1.065 178 V CA -0.243 62.170 62.300 0.188 0.000 1.116 178 V CB 1.124 33.018 31.823 0.119 0.000 0.968 178 V HN 0.714 nan 8.190 nan 0.000 0.487 179 L N 5.411 126.709 121.223 0.125 0.000 2.334 179 L HA 0.700 5.112 4.340 0.120 0.000 0.276 179 L C -0.470 176.344 176.870 -0.094 0.000 1.014 179 L CA -0.312 54.473 54.840 -0.091 0.000 0.815 179 L CB 1.522 43.380 42.059 -0.334 0.000 1.268 179 L HN 0.961 nan 8.230 nan 0.000 0.428 180 Q N 2.309 122.025 119.800 -0.139 0.000 2.320 180 Q HA 0.265 4.677 4.340 0.120 0.000 0.272 180 Q C -0.561 175.354 176.000 -0.142 0.000 1.023 180 Q CA -0.536 55.206 55.803 -0.103 0.000 0.855 180 Q CB 2.161 30.870 28.738 -0.047 0.000 1.367 180 Q HN 0.785 nan 8.270 nan 0.000 0.406 181 S N 2.273 117.894 115.700 -0.132 0.000 3.477 181 S HA -0.279 4.263 4.470 0.120 0.000 0.371 181 S C 0.572 175.040 174.600 -0.221 0.000 0.965 181 S CA 2.154 60.268 58.200 -0.143 0.000 1.239 181 S CB -2.161 60.981 63.200 -0.096 0.000 0.918 181 S HN 1.179 nan 8.310 nan 0.000 0.498 182 D N -2.384 117.825 120.400 -0.319 0.000 2.911 182 D HA -0.230 4.482 4.640 0.120 0.000 0.199 182 D C 0.079 175.938 176.300 -0.735 0.000 1.041 182 D CA 1.628 55.299 54.000 -0.548 0.000 1.013 182 D CB -1.774 38.737 40.800 -0.482 0.000 1.093 182 D HN 0.718 nan 8.370 nan 0.000 0.431 183 L N -1.755 119.202 121.223 -0.443 0.000 2.301 183 L HA 0.865 5.278 4.340 0.120 0.000 0.264 183 L C -0.025 176.659 176.870 -0.310 0.000 1.016 183 L CA -1.315 53.340 54.840 -0.308 0.000 0.821 183 L CB 1.884 43.868 42.059 -0.125 0.000 1.346 183 L HN 0.253 nan 8.230 nan 0.000 0.429 184 Y N -0.923 119.273 120.300 -0.173 0.000 2.568 184 Y HA 0.688 5.310 4.550 0.120 0.000 0.327 184 Y C -0.027 175.806 175.900 -0.110 0.000 1.163 184 Y CA -0.687 57.245 58.100 -0.280 0.000 1.219 184 Y CB 2.208 40.234 38.460 -0.724 0.000 1.308 184 Y HN 0.354 nan 8.280 nan 0.000 0.503 185 T N 2.163 116.882 114.554 0.273 0.000 3.105 185 T HA 0.492 4.914 4.350 0.120 0.000 0.321 185 T C -1.450 173.448 174.700 0.330 0.000 1.135 185 T CA -0.509 61.786 62.100 0.326 0.000 1.053 185 T CB 1.684 70.654 68.868 0.169 0.000 1.133 185 T HN 0.427 nan 8.240 nan 0.000 0.463 186 L N 2.041 123.444 121.223 0.301 0.000 2.216 186 L HA 0.985 5.397 4.340 0.120 0.000 0.260 186 L C -0.968 175.990 176.870 0.147 0.000 1.036 186 L CA -0.174 54.793 54.840 0.211 0.000 0.914 186 L CB 2.033 44.184 42.059 0.153 0.000 1.501 186 L HN 0.954 nan 8.230 nan 0.000 0.485 187 S N -0.897 114.915 115.700 0.186 0.000 2.680 187 S HA 0.711 5.253 4.470 0.120 0.000 0.284 187 S C -1.409 173.413 174.600 0.369 0.000 1.055 187 S CA -0.859 57.463 58.200 0.202 0.000 0.849 187 S CB 0.825 64.088 63.200 0.105 0.000 1.068 187 S HN 0.586 nan 8.310 nan 0.000 0.453 188 S N 1.077 117.013 115.700 0.394 0.000 2.536 188 S HA 0.868 5.410 4.470 0.120 0.000 0.271 188 S C -1.154 173.705 174.600 0.433 0.000 1.134 188 S CA -0.591 57.923 58.200 0.523 0.000 0.897 188 S CB 1.905 65.486 63.200 0.636 0.000 1.094 188 S HN 1.486 nan 8.310 nan 0.000 0.473 189 S N 1.164 117.060 115.700 0.326 0.000 2.756 189 S HA 0.691 5.233 4.470 0.120 0.000 0.303 189 S C -0.670 173.831 174.600 -0.165 0.000 1.135 189 S CA -0.635 57.611 58.200 0.076 0.000 1.066 189 S CB 0.687 63.977 63.200 0.150 0.000 1.008 189 S HN 0.413 nan 8.310 nan 0.000 0.482 190 V N 3.092 122.716 119.914 -0.484 0.000 2.539 190 V HA 0.615 4.807 4.120 0.120 0.000 0.292 190 V C 0.314 176.199 176.094 -0.348 0.000 1.045 190 V CA -0.420 61.543 62.300 -0.561 0.000 0.945 190 V CB 1.657 32.906 31.823 -0.958 0.000 0.993 190 V HN 0.978 nan 8.190 nan 0.000 0.464 191 T N 3.602 117.992 114.554 -0.273 0.000 2.812 191 T HA 0.639 5.061 4.350 0.120 0.000 0.282 191 T C -0.859 173.743 174.700 -0.162 0.000 0.990 191 T CA -0.311 61.676 62.100 -0.188 0.000 0.960 191 T CB 1.567 70.339 68.868 -0.161 0.000 0.948 191 T HN 0.593 nan 8.240 nan 0.000 0.438 192 V N 5.071 124.908 119.914 -0.129 0.000 3.087 192 V HA 0.628 4.820 4.120 0.120 0.000 0.306 192 V C -2.737 173.315 176.094 -0.069 0.000 1.187 192 V CA -2.662 59.580 62.300 -0.097 0.000 0.999 192 V CB 2.730 34.492 31.823 -0.102 0.000 1.049 192 V HN 0.567 nan 8.190 nan 0.000 0.431 193 P HA 0.198 nan 4.420 nan 0.000 0.268 193 P C 0.497 177.777 177.300 -0.034 0.000 1.208 193 P CA 0.338 63.415 63.100 -0.038 0.000 0.777 193 P CB 0.671 32.353 31.700 -0.030 0.000 0.875 194 S N 0.856 116.539 115.700 -0.028 0.000 2.368 194 S HA -0.156 4.386 4.470 0.120 0.000 0.225 194 S C 1.896 176.485 174.600 -0.017 0.000 1.030 194 S CA 1.887 60.073 58.200 -0.023 0.000 0.999 194 S CB -0.942 62.246 63.200 -0.019 0.000 0.844 194 S HN 0.609 nan 8.310 nan 0.000 0.459 195 S N 2.595 118.286 115.700 -0.016 0.000 2.389 195 S HA -0.139 4.403 4.470 0.120 0.000 0.231 195 S C -0.699 173.895 174.600 -0.010 0.000 1.052 195 S CA 1.450 59.643 58.200 -0.012 0.000 1.053 195 S CB -2.132 61.062 63.200 -0.011 0.000 0.886 195 S HN 0.423 nan 8.310 nan 0.000 0.456 196 P HA 0.030 nan 4.420 nan 0.000 0.226 196 P C 0.527 177.823 177.300 -0.006 0.000 1.153 196 P CA 0.973 64.067 63.100 -0.010 0.000 0.777 196 P CB 0.063 31.753 31.700 -0.017 0.000 0.794 197 R N -3.261 117.234 120.500 -0.009 0.000 2.739 197 R HA 0.457 4.869 4.340 0.120 0.000 0.271 197 R C -2.515 173.783 176.300 -0.004 0.000 1.010 197 R CA -1.670 54.428 56.100 -0.004 0.000 0.897 197 R CB -0.263 30.034 30.300 -0.005 0.000 1.236 197 R HN -0.368 nan 8.270 nan 0.000 0.466 198 P HA -0.069 nan 4.420 nan 0.000 0.229 198 P C 0.250 177.556 177.300 0.010 0.000 1.150 198 P CA 1.007 64.112 63.100 0.008 0.000 0.765 198 P CB 0.189 31.895 31.700 0.009 0.000 0.783 199 S N 0.815 116.519 115.700 0.006 0.000 2.492 199 S HA -0.260 4.282 4.470 0.120 0.000 0.234 199 S C 1.736 176.342 174.600 0.011 0.000 1.050 199 S CA 1.454 59.659 58.200 0.007 0.000 1.203 199 S CB -1.093 62.109 63.200 0.003 0.000 1.161 199 S HN 0.369 nan 8.310 nan 0.000 0.417 200 E N 1.418 121.624 120.200 0.010 0.000 2.338 200 E HA -0.000 4.422 4.350 0.120 0.000 0.197 200 E C 0.376 176.991 176.600 0.024 0.000 1.007 200 E CA 0.725 57.133 56.400 0.015 0.000 0.849 200 E CB -0.408 29.299 29.700 0.011 0.000 0.774 200 E HN 0.794 nan 8.360 nan 0.000 0.506 201 T N -1.774 112.797 114.554 0.028 0.000 0.541 201 T HA -0.157 4.265 4.350 0.120 0.000 0.774 201 T C -0.280 174.461 174.700 0.069 0.000 0.992 201 T CA 0.122 62.250 62.100 0.047 0.000 4.077 201 T CB -1.213 67.684 68.868 0.047 0.000 2.303 201 T HN 0.293 nan 8.240 nan 0.000 0.398 202 V N -0.448 119.530 119.914 0.107 0.000 2.960 202 V HA 1.045 5.238 4.120 0.120 0.000 0.315 202 V C -0.005 176.259 176.094 0.283 0.000 1.087 202 V CA -0.225 62.189 62.300 0.190 0.000 0.982 202 V CB 2.551 34.454 31.823 0.135 0.000 1.039 202 V HN 1.975 nan 8.190 nan 0.000 0.437 203 T N 0.350 115.136 114.554 0.387 0.000 3.483 203 T HA 0.387 4.809 4.350 0.120 0.000 0.329 203 T C -0.327 174.291 174.700 -0.137 0.000 1.014 203 T CA -0.210 61.999 62.100 0.183 0.000 1.056 203 T CB 0.006 68.915 68.868 0.069 0.000 1.090 203 T HN 1.625 nan 8.240 nan 0.000 0.460 204 c N 2.535 120.757 118.600 -0.631 0.000 2.593 204 c HA 0.637 5.279 4.570 0.120 0.000 0.409 204 c C 0.161 173.931 174.090 -0.534 0.000 1.304 204 c CA -0.732 54.909 56.329 -1.147 0.000 2.007 204 c CB -0.720 40.846 42.510 -1.572 0.000 2.614 204 c HN 0.836 nan 8.230 nan 0.000 0.585 205 N N 2.687 121.106 118.700 -0.469 0.000 2.479 205 N HA 0.414 5.226 4.740 0.120 0.000 0.261 205 N C -1.122 174.234 175.510 -0.256 0.000 0.979 205 N CA -0.245 52.645 53.050 -0.266 0.000 0.930 205 N CB 2.041 40.418 38.487 -0.183 0.000 1.172 205 N HN 0.622 nan 8.380 nan 0.000 0.499 206 V N 1.496 121.281 119.914 -0.214 0.000 2.427 206 V HA 0.601 4.794 4.120 0.120 0.000 0.286 206 V C -0.017 175.998 176.094 -0.132 0.000 1.034 206 V CA -0.625 61.556 62.300 -0.198 0.000 0.893 206 V CB 1.390 33.077 31.823 -0.227 0.000 0.982 206 V HN 0.728 nan 8.190 nan 0.000 0.452 207 A N 3.492 126.247 122.820 -0.109 0.000 2.291 207 A HA 0.630 5.022 4.320 0.120 0.000 0.311 207 A C -0.773 176.820 177.584 0.015 0.000 1.224 207 A CA -0.388 51.620 52.037 -0.048 0.000 0.821 207 A CB 0.310 19.282 19.000 -0.048 0.000 1.172 207 A HN 0.926 nan 8.150 nan 0.000 0.494 208 H N 3.563 122.581 119.070 -0.087 0.000 2.439 208 H HA 0.452 5.082 4.556 0.123 0.000 0.239 208 H C -2.900 172.411 175.328 -0.029 0.000 1.432 208 H CA -2.610 53.403 56.048 -0.059 0.000 1.373 208 H CB 0.418 30.148 29.762 -0.053 0.000 1.463 208 H HN 0.308 nan 8.280 nan 0.000 0.530 209 P HA 0.196 nan 4.420 nan 0.000 0.259 209 P C 0.031 177.176 177.300 -0.258 0.000 1.211 209 P CA 0.999 64.019 63.100 -0.134 0.000 0.810 209 P CB 0.848 32.505 31.700 -0.071 0.000 0.815 210 A N 2.609 125.260 122.820 -0.282 0.000 3.563 210 A HA -0.112 4.280 4.320 0.120 0.000 0.182 210 A C 1.716 179.165 177.584 -0.224 0.000 1.299 210 A CA 0.479 52.345 52.037 -0.284 0.000 1.187 210 A CB -1.289 17.441 19.000 -0.451 0.000 0.836 210 A HN 0.293 nan 8.150 nan 0.000 0.400 211 S N 0.743 116.261 115.700 -0.304 0.000 2.446 211 S HA 0.245 4.787 4.470 0.120 0.000 0.225 211 S C 1.005 175.570 174.600 -0.057 0.000 1.016 211 S CA 1.163 59.306 58.200 -0.094 0.000 0.943 211 S CB 0.057 63.291 63.200 0.055 0.000 0.786 211 S HN 1.525 nan 8.310 nan 0.000 0.508 212 S N 1.039 116.686 115.700 -0.088 0.000 3.586 212 S HA -0.134 4.408 4.470 0.120 0.000 0.309 212 S C 0.318 174.912 174.600 -0.010 0.000 1.195 212 S CA 0.872 59.045 58.200 -0.046 0.000 0.895 212 S CB -2.285 60.890 63.200 -0.042 0.000 0.983 212 S HN 0.852 nan 8.310 nan 0.000 0.563 213 T N 0.093 114.661 114.554 0.023 0.000 2.992 213 T HA 0.393 4.815 4.350 0.120 0.000 0.299 213 T C -0.337 174.369 174.700 0.011 0.000 1.027 213 T CA -0.500 61.617 62.100 0.028 0.000 1.001 213 T CB 0.745 69.647 68.868 0.056 0.000 1.005 213 T HN 0.356 nan 8.240 nan 0.000 0.599 214 K N 3.699 124.093 120.400 -0.010 0.000 2.316 214 K HA 0.409 4.801 4.320 0.120 0.000 0.289 214 K C -0.816 175.761 176.600 -0.038 0.000 1.070 214 K CA -0.469 55.801 56.287 -0.029 0.000 0.928 214 K CB 0.449 32.931 32.500 -0.030 0.000 1.039 214 K HN 0.470 nan 8.250 nan 0.000 0.480 215 V N 3.279 123.156 119.914 -0.061 0.000 2.919 215 V HA 0.403 4.595 4.120 0.120 0.000 0.316 215 V C -1.122 174.916 176.094 -0.094 0.000 1.077 215 V CA -0.829 61.430 62.300 -0.068 0.000 0.977 215 V CB 2.143 33.920 31.823 -0.076 0.000 1.039 215 V HN 0.947 nan 8.190 nan 0.000 0.441 216 D N 1.002 121.354 120.400 -0.080 0.000 2.861 216 D HA 0.505 5.217 4.640 0.120 0.000 0.216 216 D C -1.028 175.235 176.300 -0.062 0.000 1.323 216 D CA -0.753 53.190 54.000 -0.096 0.000 0.917 216 D CB 1.664 42.417 40.800 -0.078 0.000 1.582 216 D HN 0.238 nan 8.370 nan 0.000 0.576 217 K N 0.970 121.326 120.400 -0.073 0.000 2.156 217 K HA 0.486 4.878 4.320 0.120 0.000 0.254 217 K C -0.381 176.224 176.600 0.008 0.000 0.950 217 K CA -0.788 55.489 56.287 -0.017 0.000 0.849 217 K CB 1.244 33.747 32.500 0.006 0.000 1.100 217 K HN 0.119 nan 8.250 nan 0.000 0.434 218 K N 2.814 123.234 120.400 0.035 0.000 2.276 218 K HA 0.270 4.662 4.320 0.120 0.000 0.283 218 K C -0.226 176.424 176.600 0.084 0.000 1.044 218 K CA -0.398 55.922 56.287 0.055 0.000 0.944 218 K CB 0.665 33.189 32.500 0.040 0.000 1.012 218 K HN 0.480 nan 8.250 nan 0.000 0.472 219 I N 4.135 124.776 120.570 0.118 0.000 2.313 219 I HA 0.173 4.415 4.170 0.120 0.000 0.286 219 I C -0.041 176.123 176.117 0.080 0.000 1.091 219 I CA -0.579 60.799 61.300 0.129 0.000 1.216 219 I CB 0.422 38.542 38.000 0.201 0.000 1.434 219 I HN 0.071 nan 8.210 nan 0.000 0.487 220 V N 8.905 128.854 119.914 0.058 0.000 2.709 220 V HA 0.603 4.795 4.120 0.120 0.000 0.308 220 V C -1.778 174.334 176.094 0.029 0.000 1.062 220 V CA -1.214 61.109 62.300 0.038 0.000 0.901 220 V CB 2.684 34.526 31.823 0.032 0.000 1.003 220 V HN 0.621 nan 8.190 nan 0.000 0.425 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.108 63.100 0.014 0.000 0.800 221 P CB 0.000 31.705 31.700 0.009 0.000 0.726