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 3cfj_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.594 176.600 -0.009 0.000 1.382 1 E CA 0.000 56.410 56.400 0.016 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 V N 1.927 121.800 119.914 -0.068 0.000 2.585 2 V HA 0.188 4.328 4.120 0.033 0.000 0.296 2 V C 0.237 176.310 176.094 -0.034 0.000 1.035 2 V CA 0.656 62.872 62.300 -0.140 0.000 1.084 2 V CB 1.009 32.402 31.823 -0.717 0.000 0.953 2 V HN 0.111 nan 8.190 nan 0.000 0.483 3 K N 5.529 125.944 120.400 0.024 0.000 2.397 3 K HA 0.689 5.029 4.320 0.033 0.000 0.253 3 K C -1.325 175.303 176.600 0.047 0.000 0.932 3 K CA -0.633 55.672 56.287 0.031 0.000 0.795 3 K CB 2.194 34.695 32.500 0.002 0.000 1.159 3 K HN 0.479 nan 8.250 nan 0.000 0.424 4 L N 5.104 126.358 121.223 0.051 0.000 2.454 4 L HA 0.391 4.751 4.340 0.033 0.000 0.258 4 L C -1.059 175.828 176.870 0.028 0.000 1.025 4 L CA -0.555 54.306 54.840 0.034 0.000 0.901 4 L CB 0.799 42.892 42.059 0.056 0.000 1.210 4 L HN 0.399 nan 8.230 nan 0.000 0.457 5 L N 2.683 123.903 121.223 -0.005 0.000 2.257 5 L HA 0.465 4.825 4.340 0.033 0.000 0.290 5 L C 0.038 176.916 176.870 0.013 0.000 1.044 5 L CA -0.460 54.385 54.840 0.009 0.000 0.810 5 L CB 1.222 43.277 42.059 -0.006 0.000 1.193 5 L HN 0.543 nan 8.230 nan 0.000 0.425 6 E N 2.133 122.364 120.200 0.053 0.000 2.222 6 E HA 0.642 5.012 4.350 0.033 0.000 0.272 6 E C -0.515 176.126 176.600 0.068 0.000 0.982 6 E CA -0.501 55.954 56.400 0.091 0.000 0.842 6 E CB 2.081 31.877 29.700 0.160 0.000 1.144 6 E HN 0.688 nan 8.360 nan 0.000 0.397 7 S N -0.517 115.228 115.700 0.075 0.000 2.656 7 S HA 0.739 5.229 4.470 0.033 0.000 0.273 7 S C 0.504 175.124 174.600 0.033 0.000 1.168 7 S CA -0.292 57.932 58.200 0.040 0.000 0.817 7 S CB 1.545 64.759 63.200 0.024 0.000 1.146 7 S HN 0.891 nan 8.310 nan 0.000 0.475 8 G N -0.725 108.076 108.800 0.002 0.000 2.201 8 G HA2 0.070 4.050 3.960 0.033 0.000 0.212 8 G HA3 0.070 4.050 3.960 0.033 0.000 0.212 8 G C 0.677 175.544 174.900 -0.056 0.000 0.994 8 G CA 0.223 45.310 45.100 -0.022 0.000 0.644 8 G HN 1.480 nan 8.290 nan 0.000 0.508 9 G N -0.607 108.162 108.800 -0.052 0.000 2.553 9 G HA2 0.796 4.776 3.960 0.033 0.000 0.278 9 G HA3 0.796 4.776 3.960 0.033 0.000 0.278 9 G C 0.871 175.732 174.900 -0.064 0.000 1.349 9 G CA 1.169 46.227 45.100 -0.069 0.000 1.037 9 G HN 1.947 nan 8.290 nan 0.000 0.508 10 G N -2.034 106.726 108.800 -0.067 0.000 2.306 10 G HA2 0.023 4.003 3.960 0.033 0.000 0.262 10 G HA3 0.023 4.003 3.960 0.033 0.000 0.262 10 G C -0.712 174.152 174.900 -0.060 0.000 1.263 10 G CA -0.458 44.599 45.100 -0.072 0.000 1.088 10 G HN 0.846 nan 8.290 nan 0.000 0.489 11 L N 1.160 122.355 121.223 -0.046 0.000 2.367 11 L HA 0.590 4.949 4.340 0.033 0.000 0.275 11 L C 0.841 177.709 176.870 -0.003 0.000 1.129 11 L CA 0.157 54.990 54.840 -0.012 0.000 0.839 11 L CB 0.877 42.953 42.059 0.029 0.000 1.133 11 L HN 1.243 nan 8.230 nan 0.000 0.453 12 A N 4.649 127.473 122.820 0.007 0.000 2.435 12 A HA 0.533 4.873 4.320 0.033 0.000 0.304 12 A C -0.970 176.628 177.584 0.023 0.000 1.064 12 A CA -0.684 51.355 52.037 0.002 0.000 0.727 12 A CB 1.452 20.437 19.000 -0.026 0.000 1.284 12 A HN 0.689 nan 8.150 nan 0.000 0.415 13 Q N 1.311 121.121 119.800 0.017 0.000 2.327 13 Q HA 0.271 4.631 4.340 0.033 0.000 0.254 13 Q C -2.237 173.772 176.000 0.014 0.000 0.952 13 Q CA -1.569 54.248 55.803 0.023 0.000 0.884 13 Q CB 0.287 29.034 28.738 0.014 0.000 1.224 13 Q HN 0.400 nan 8.270 nan 0.000 0.422 14 P HA -0.113 nan 4.420 nan 0.000 0.263 14 P C 0.613 177.912 177.300 -0.003 0.000 1.175 14 P CA 1.212 64.319 63.100 0.013 0.000 0.761 14 P CB 0.286 31.997 31.700 0.018 0.000 0.794 15 G N 1.666 110.458 108.800 -0.014 0.000 2.234 15 G HA2 -0.190 3.789 3.960 0.033 0.000 0.260 15 G HA3 -0.190 3.789 3.960 0.033 0.000 0.260 15 G C 0.670 175.550 174.900 -0.034 0.000 0.987 15 G CA 0.020 45.105 45.100 -0.025 0.000 0.625 15 G HN 0.898 nan 8.290 nan 0.000 0.532 16 G N -0.206 108.576 108.800 -0.030 0.000 2.563 16 G HA2 0.685 4.664 3.960 0.033 0.000 0.283 16 G HA3 0.685 4.664 3.960 0.033 0.000 0.283 16 G C 0.356 175.224 174.900 -0.054 0.000 1.309 16 G CA 0.995 46.072 45.100 -0.037 0.000 1.022 16 G HN 1.701 nan 8.290 nan 0.000 0.501 17 S N -1.748 113.917 115.700 -0.059 0.000 2.634 17 S HA 0.790 5.280 4.470 0.033 0.000 0.296 17 S C -1.201 173.352 174.600 -0.079 0.000 1.104 17 S CA -0.733 57.422 58.200 -0.076 0.000 0.920 17 S CB 2.053 65.208 63.200 -0.076 0.000 1.111 17 S HN 0.860 nan 8.310 nan 0.000 0.493 18 L N 0.746 121.909 121.223 -0.100 0.000 2.505 18 L HA 0.634 4.994 4.340 0.033 0.000 0.259 18 L C -1.272 175.522 176.870 -0.127 0.000 0.952 18 L CA -0.337 54.436 54.840 -0.111 0.000 0.840 18 L CB 2.234 44.209 42.059 -0.139 0.000 1.358 18 L HN 0.963 nan 8.230 nan 0.000 0.409 19 K N 4.613 124.950 120.400 -0.104 0.000 2.394 19 K HA 0.643 4.983 4.320 0.033 0.000 0.260 19 K C -1.557 174.997 176.600 -0.076 0.000 0.967 19 K CA -0.524 55.710 56.287 -0.088 0.000 0.855 19 K CB 0.870 33.340 32.500 -0.050 0.000 1.101 19 K HN 0.646 nan 8.250 nan 0.000 0.433 20 L N 2.840 123.977 121.223 -0.142 0.000 2.343 20 L HA 0.452 4.812 4.340 0.033 0.000 0.275 20 L C 0.136 177.057 176.870 0.084 0.000 1.056 20 L CA -0.673 54.101 54.840 -0.109 0.000 0.804 20 L CB 1.672 43.529 42.059 -0.337 0.000 1.203 20 L HN 0.727 nan 8.230 nan 0.000 0.440 21 S N 0.702 116.510 115.700 0.180 0.000 2.599 21 S HA 0.647 5.137 4.470 0.033 0.000 0.287 21 S C -1.025 173.671 174.600 0.161 0.000 1.105 21 S CA -0.833 57.482 58.200 0.193 0.000 0.899 21 S CB 2.046 65.359 63.200 0.188 0.000 1.100 21 S HN 0.737 nan 8.310 nan 0.000 0.482 22 c N 2.132 120.727 118.600 -0.009 0.000 2.516 22 c HA 0.843 5.433 4.570 0.033 0.000 0.338 22 c C -0.054 173.897 174.090 -0.230 0.000 1.132 22 c CA 0.059 56.347 56.329 -0.069 0.000 1.310 22 c CB -0.080 42.354 42.510 -0.126 0.000 1.898 22 c HN 1.282 nan 8.230 nan 0.000 0.452 23 A N 4.462 127.165 122.820 -0.194 0.000 2.292 23 A HA 0.894 5.234 4.320 0.033 0.000 0.319 23 A C -0.042 177.383 177.584 -0.265 0.000 1.206 23 A CA 0.063 51.937 52.037 -0.271 0.000 0.835 23 A CB 0.925 19.815 19.000 -0.184 0.000 1.164 23 A HN 1.916 nan 8.150 nan 0.000 0.505 24 A N 1.909 124.477 122.820 -0.420 0.000 2.350 24 A HA 0.886 5.226 4.320 0.033 0.000 0.324 24 A C 0.086 177.447 177.584 -0.372 0.000 1.118 24 A CA 0.119 51.948 52.037 -0.346 0.000 0.783 24 A CB 1.094 19.837 19.000 -0.427 0.000 1.236 24 A HN 2.149 nan 8.150 nan 0.000 0.457 25 S N 0.006 115.561 115.700 -0.242 0.000 2.638 25 S HA 0.753 5.243 4.470 0.033 0.000 0.274 25 S C 0.495 175.018 174.600 -0.129 0.000 1.157 25 S CA 0.195 58.255 58.200 -0.234 0.000 0.826 25 S CB 1.067 64.180 63.200 -0.144 0.000 1.139 25 S HN 2.647 nan 8.310 nan 0.000 0.474 26 G N -0.019 108.717 108.800 -0.105 0.000 2.176 26 G HA2 -0.101 3.878 3.960 0.033 0.000 0.253 26 G HA3 -0.101 3.878 3.960 0.033 0.000 0.253 26 G C -0.193 174.765 174.900 0.096 0.000 0.979 26 G CA 0.694 45.792 45.100 -0.003 0.000 0.641 26 G HN 1.948 nan 8.290 nan 0.000 0.530 27 F N -1.906 117.987 119.950 -0.095 0.000 2.685 27 F HA 0.736 5.305 4.527 0.071 0.000 0.315 27 F C -0.645 175.181 175.800 0.043 0.000 1.126 27 F CA -1.896 56.064 58.000 -0.067 0.000 0.950 27 F CB 0.732 39.593 39.000 -0.231 0.000 1.360 27 F HN -0.107 nan 8.300 nan 0.000 0.469 28 D N 1.791 122.327 120.400 0.227 0.000 2.545 28 D HA 0.048 4.707 4.640 0.033 0.000 0.227 28 D C 0.985 177.432 176.300 0.245 0.000 1.150 28 D CA -0.015 54.089 54.000 0.174 0.000 1.046 28 D CB -0.574 40.358 40.800 0.220 0.000 1.098 28 D HN 0.546 nan 8.370 nan 0.000 0.502 29 F N 3.034 122.811 119.950 -0.289 0.000 2.141 29 F HA -0.277 4.271 4.527 0.035 0.000 0.300 29 F C 1.961 177.803 175.800 0.070 0.000 1.079 29 F CA 1.619 59.495 58.000 -0.206 0.000 1.264 29 F CB 0.147 38.899 39.000 -0.413 0.000 1.011 29 F HN 0.278 nan 8.300 nan 0.000 0.487 30 R N -0.168 120.354 120.500 0.038 0.000 2.139 30 R HA -0.176 4.184 4.340 0.033 0.000 0.243 30 R C 2.064 178.298 176.300 -0.109 0.000 1.145 30 R CA 1.758 57.830 56.100 -0.048 0.000 0.976 30 R CB -0.428 29.873 30.300 0.003 0.000 0.866 30 R HN 0.373 nan 8.270 nan 0.000 0.449 31 R N -1.016 119.465 120.500 -0.032 0.000 2.300 31 R HA 0.081 4.441 4.340 0.033 0.000 0.199 31 R C -0.188 175.948 176.300 -0.274 0.000 0.920 31 R CA 0.229 56.239 56.100 -0.151 0.000 1.046 31 R CB 0.353 30.542 30.300 -0.186 0.000 0.984 31 R HN 0.117 nan 8.270 nan 0.000 0.493 32 Y N -0.772 119.466 120.300 -0.104 0.000 2.360 32 Y HA 0.191 4.739 4.550 -0.004 0.000 0.337 32 Y C -0.088 175.728 175.900 -0.140 0.000 1.039 32 Y CA -1.430 56.652 58.100 -0.030 0.000 1.109 32 Y CB 0.757 39.257 38.460 0.065 0.000 1.201 32 Y HN -0.088 nan 8.280 nan 0.000 0.458 33 W N 4.363 125.600 121.300 -0.106 0.000 2.193 33 W HA 0.291 4.984 4.660 0.055 0.000 0.338 33 W C -0.378 176.092 176.519 -0.082 0.000 1.310 33 W CA -0.127 57.126 57.345 -0.153 0.000 1.243 33 W CB 0.251 29.593 29.460 -0.197 0.000 1.165 33 W HN 0.165 nan 8.180 nan 0.000 0.566 34 M N 2.155 121.792 119.600 0.063 0.000 2.602 34 M HA 0.471 4.971 4.480 0.033 0.000 0.312 34 M C -0.461 175.809 176.300 -0.051 0.000 1.181 34 M CA -0.733 54.550 55.300 -0.029 0.000 0.910 34 M CB 1.909 34.453 32.600 -0.092 0.000 1.723 34 M HN 0.256 nan 8.290 nan 0.000 0.459 35 T N 0.546 114.987 114.554 -0.189 0.000 2.909 35 T HA 0.574 4.944 4.350 0.033 0.000 0.299 35 T C -1.582 172.877 174.700 -0.402 0.000 1.073 35 T CA -0.480 61.501 62.100 -0.199 0.000 0.999 35 T CB 1.360 70.188 68.868 -0.066 0.000 1.098 35 T HN 0.547 nan 8.240 nan 0.000 0.477 36 W N 1.603 122.765 121.300 -0.230 0.000 2.478 36 W HA 0.691 5.381 4.660 0.051 0.000 0.318 36 W C -0.716 175.672 176.519 -0.218 0.000 1.062 36 W CA -0.524 56.723 57.345 -0.164 0.000 1.210 36 W CB 1.403 30.789 29.460 -0.124 0.000 1.325 36 W HN 0.356 nan 8.180 nan 0.000 0.496 37 V N 3.819 123.848 119.914 0.192 0.000 2.876 37 V HA 0.644 4.784 4.120 0.033 0.000 0.312 37 V C -0.338 175.916 176.094 0.266 0.000 1.085 37 V CA -1.361 61.051 62.300 0.187 0.000 0.945 37 V CB 2.112 34.058 31.823 0.206 0.000 1.017 37 V HN 0.603 nan 8.190 nan 0.000 0.428 38 R N 2.376 122.941 120.500 0.108 0.000 2.837 38 R HA 0.852 5.212 4.340 0.033 0.000 0.271 38 R C -1.146 175.189 176.300 0.057 0.000 0.993 38 R CA -0.943 55.092 56.100 -0.109 0.000 0.931 38 R CB 2.244 32.112 30.300 -0.721 0.000 1.206 38 R HN 0.641 nan 8.270 nan 0.000 0.474 39 Q N 1.701 121.520 119.800 0.031 0.000 2.295 39 Q HA 0.504 4.864 4.340 0.033 0.000 0.259 39 Q C -1.539 174.487 176.000 0.043 0.000 0.966 39 Q CA -0.579 55.289 55.803 0.109 0.000 0.763 39 Q CB 2.225 31.119 28.738 0.259 0.000 1.283 39 Q HN 0.868 nan 8.270 nan 0.000 0.445 40 A N 4.775 127.620 122.820 0.042 0.000 2.332 40 A HA 0.608 4.947 4.320 0.033 0.000 0.258 40 A C -2.255 175.371 177.584 0.069 0.000 1.087 40 A CA -1.201 50.868 52.037 0.052 0.000 0.802 40 A CB -0.092 18.945 19.000 0.062 0.000 1.042 40 A HN 0.647 nan 8.150 nan 0.000 0.489 41 P HA 0.119 nan 4.420 nan 0.000 0.263 41 P C 0.875 178.224 177.300 0.081 0.000 1.195 41 P CA 1.623 64.771 63.100 0.081 0.000 0.762 41 P CB 0.460 32.219 31.700 0.098 0.000 0.799 42 G N 2.320 111.166 108.800 0.076 0.000 2.196 42 G HA2 -0.283 3.697 3.960 0.033 0.000 0.268 42 G HA3 -0.283 3.697 3.960 0.033 0.000 0.268 42 G C 0.258 175.194 174.900 0.060 0.000 0.975 42 G CA 0.509 45.650 45.100 0.068 0.000 0.648 42 G HN 0.578 nan 8.290 nan 0.000 0.538 43 K N -0.441 119.997 120.400 0.064 0.000 2.354 43 K HA 0.636 4.976 4.320 0.033 0.000 0.238 43 K C 1.171 177.807 176.600 0.060 0.000 1.068 43 K CA -0.397 55.926 56.287 0.060 0.000 0.925 43 K CB 1.077 33.615 32.500 0.064 0.000 1.286 43 K HN 0.200 nan 8.250 nan 0.000 0.500 44 G N 0.202 109.037 108.800 0.060 0.000 2.535 44 G HA2 0.361 4.341 3.960 0.033 0.000 0.282 44 G HA3 0.361 4.341 3.960 0.033 0.000 0.282 44 G C -0.493 174.457 174.900 0.085 0.000 1.350 44 G CA -0.732 44.404 45.100 0.060 0.000 1.039 44 G HN 0.319 nan 8.290 nan 0.000 0.509 45 L N -0.334 120.946 121.223 0.095 0.000 2.375 45 L HA 0.459 4.819 4.340 0.033 0.000 0.271 45 L C 0.233 177.196 176.870 0.156 0.000 1.107 45 L CA -0.169 54.759 54.840 0.147 0.000 0.806 45 L CB 1.350 43.515 42.059 0.176 0.000 1.146 45 L HN 0.547 nan 8.230 nan 0.000 0.447 46 E N 1.707 122.012 120.200 0.175 0.000 2.260 46 E HA 0.134 4.504 4.350 0.033 0.000 0.266 46 E C -1.664 175.066 176.600 0.216 0.000 0.887 46 E CA -0.749 55.757 56.400 0.177 0.000 0.777 46 E CB 1.262 31.033 29.700 0.118 0.000 1.205 46 E HN 0.459 nan 8.360 nan 0.000 0.414 47 W N 6.575 127.907 121.300 0.053 0.000 2.303 47 W HA 0.204 4.870 4.660 0.011 0.000 0.318 47 W C -0.023 176.493 176.519 -0.005 0.000 1.362 47 W CA 0.073 57.440 57.345 0.037 0.000 1.234 47 W CB 0.454 29.937 29.460 0.039 0.000 1.248 47 W HN 0.678 nan 8.180 nan 0.000 0.546 48 I N 4.472 124.772 120.570 -0.450 0.000 2.512 48 I HA 0.331 4.521 4.170 0.033 0.000 0.247 48 I C 1.513 177.088 176.117 -0.903 0.000 1.094 48 I CA 1.054 61.985 61.300 -0.615 0.000 1.427 48 I CB -0.492 37.177 38.000 -0.551 0.000 1.149 48 I HN 0.552 nan 8.210 nan 0.000 0.438 49 G N 0.265 108.287 108.800 -1.296 0.000 2.342 49 G HA2 0.437 4.417 3.960 0.033 0.000 0.297 49 G HA3 0.437 4.417 3.960 0.033 0.000 0.297 49 G C -1.883 172.538 174.900 -0.798 0.000 1.313 49 G CA -0.595 43.664 45.100 -1.403 0.000 0.830 49 G HN 0.214 nan 8.290 nan 0.000 0.506 50 E N -1.324 118.686 120.200 -0.316 0.000 2.416 50 E HA 0.822 5.191 4.350 0.033 0.000 0.273 50 E C -0.863 175.740 176.600 0.006 0.000 0.935 50 E CA -0.977 55.453 56.400 0.049 0.000 0.784 50 E CB 2.904 32.873 29.700 0.447 0.000 1.301 50 E HN 0.714 nan 8.360 nan 0.000 0.454 51 I N -0.405 120.166 120.570 0.002 0.000 3.600 51 I HA 0.361 4.551 4.170 0.033 0.000 0.302 51 I C -2.264 173.559 176.117 -0.489 0.000 1.175 51 I CA -2.473 58.718 61.300 -0.182 0.000 1.059 51 I CB 2.482 40.413 38.000 -0.116 0.000 1.359 51 I HN 0.352 nan 8.210 nan 0.000 0.468 52 P HA 0.009 nan 4.420 nan 0.000 0.217 52 P C -0.203 176.909 177.300 -0.312 0.000 1.154 52 P CA 1.043 63.870 63.100 -0.456 0.000 0.841 52 P CB -0.004 31.473 31.700 -0.371 0.000 0.790 53 D N -2.471 117.750 120.400 -0.299 0.000 2.368 53 D HA 0.109 4.769 4.640 0.033 0.000 0.218 53 D C 0.214 176.422 176.300 -0.154 0.000 1.112 53 D CA -0.254 53.636 54.000 -0.182 0.000 0.834 53 D CB -0.628 40.087 40.800 -0.141 0.000 0.953 53 D HN -0.195 nan 8.370 nan 0.000 0.505 54 S N -0.585 114.995 115.700 -0.199 0.000 3.127 54 S HA -0.218 4.272 4.470 0.033 0.000 0.281 54 S C 1.317 175.850 174.600 -0.112 0.000 1.293 54 S CA 0.781 58.898 58.200 -0.137 0.000 1.156 54 S CB -0.844 62.321 63.200 -0.057 0.000 1.389 54 S HN 0.440 nan 8.310 nan 0.000 0.672 55 R N 0.455 120.873 120.500 -0.136 0.000 2.200 55 R HA 0.106 4.466 4.340 0.033 0.000 0.208 55 R C 0.289 176.546 176.300 -0.070 0.000 1.033 55 R CA 0.722 56.772 56.100 -0.083 0.000 1.000 55 R CB -0.159 30.097 30.300 -0.074 0.000 0.906 55 R HN 0.442 nan 8.270 nan 0.000 0.462 56 T N 1.974 116.445 114.554 -0.139 0.000 2.815 56 T HA 0.550 4.920 4.350 0.033 0.000 0.289 56 T C -0.111 174.526 174.700 -0.105 0.000 1.000 56 T CA -0.365 61.689 62.100 -0.077 0.000 0.958 56 T CB 1.523 70.376 68.868 -0.026 0.000 0.944 56 T HN -0.054 nan 8.240 nan 0.000 0.442 57 I N 3.902 124.450 120.570 -0.037 0.000 2.439 57 I HA 0.390 4.580 4.170 0.033 0.000 0.285 57 I C -0.503 175.546 176.117 -0.114 0.000 1.021 57 I CA -0.949 60.274 61.300 -0.127 0.000 1.091 57 I CB 1.568 39.472 38.000 -0.160 0.000 1.242 57 I HN 0.433 nan 8.210 nan 0.000 0.439 58 N N 5.795 124.441 118.700 -0.090 0.000 2.399 58 N HA 0.506 5.266 4.740 0.033 0.000 0.295 58 N C -1.367 174.052 175.510 -0.150 0.000 1.048 58 N CA -0.451 52.644 53.050 0.076 0.000 0.886 58 N CB 2.198 40.909 38.487 0.373 0.000 1.185 58 N HN 0.361 nan 8.380 nan 0.000 0.487 59 Y N 0.211 120.625 120.300 0.191 0.000 2.524 59 Y HA 0.330 4.904 4.550 0.040 0.000 0.344 59 Y C 0.854 176.902 175.900 0.247 0.000 1.012 59 Y CA -0.964 57.183 58.100 0.079 0.000 1.068 59 Y CB 1.537 40.071 38.460 0.123 0.000 1.249 59 Y HN 0.318 nan 8.280 nan 0.000 0.468 60 M N 4.570 124.376 119.600 0.344 0.000 2.251 60 M HA 0.181 4.680 4.480 0.033 0.000 0.343 60 M C -2.413 174.089 176.300 0.336 0.000 1.245 60 M CA -0.992 54.544 55.300 0.394 0.000 1.061 60 M CB 0.517 33.272 32.600 0.257 0.000 1.723 60 M HN 0.331 nan 8.290 nan 0.000 0.449 61 P HA -0.016 nan 4.420 nan 0.000 0.258 61 P C -1.346 176.080 177.300 0.210 0.000 1.172 61 P CA 0.443 63.670 63.100 0.212 0.000 0.762 61 P CB 0.247 32.047 31.700 0.167 0.000 0.764 62 S N 2.216 118.020 115.700 0.174 0.000 2.611 62 S HA 0.433 4.922 4.470 0.033 0.000 0.270 62 S C -1.047 173.582 174.600 0.047 0.000 1.131 62 S CA -1.039 57.247 58.200 0.144 0.000 0.826 62 S CB 0.209 63.575 63.200 0.276 0.000 1.095 62 S HN 0.038 nan 8.310 nan 0.000 0.461 63 L N 1.849 123.065 121.223 -0.011 0.000 2.483 63 L HA 0.364 4.724 4.340 0.033 0.000 0.276 63 L C 0.824 177.637 176.870 -0.096 0.000 1.213 63 L CA 0.544 55.355 54.840 -0.048 0.000 0.843 63 L CB -0.063 41.959 42.059 -0.062 0.000 1.107 63 L HN 0.720 nan 8.230 nan 0.000 0.487 64 K N 3.042 123.394 120.400 -0.080 0.000 2.472 64 K HA -0.032 4.307 4.320 0.033 0.000 0.280 64 K C 0.081 176.592 176.600 -0.149 0.000 1.028 64 K CA 0.512 56.737 56.287 -0.103 0.000 1.045 64 K CB -0.030 32.433 32.500 -0.063 0.000 0.902 64 K HN 0.613 nan 8.250 nan 0.000 0.478 65 D N 1.298 121.575 120.400 -0.205 0.000 3.076 65 D HA -0.192 4.468 4.640 0.033 0.000 0.218 65 D C 0.859 177.005 176.300 -0.256 0.000 1.156 65 D CA 0.890 54.765 54.000 -0.207 0.000 0.921 65 D CB -0.431 40.290 40.800 -0.132 0.000 1.113 65 D HN 0.498 nan 8.370 nan 0.000 0.418 66 K N 0.315 120.498 120.400 -0.363 0.000 2.026 66 K HA -0.067 4.273 4.320 0.033 0.000 0.208 66 K C 0.337 176.501 176.600 -0.728 0.000 1.048 66 K CA 1.401 57.329 56.287 -0.598 0.000 0.929 66 K CB 0.071 32.087 32.500 -0.806 0.000 0.713 66 K HN 0.174 nan 8.250 nan 0.000 0.439 67 F N -0.009 119.832 119.950 -0.181 0.000 2.520 67 F HA 0.475 5.027 4.527 0.042 0.000 0.322 67 F C -0.473 175.229 175.800 -0.162 0.000 1.103 67 F CA -1.065 56.855 58.000 -0.132 0.000 0.926 67 F CB 1.453 40.443 39.000 -0.017 0.000 1.154 67 F HN -0.286 nan 8.300 nan 0.000 0.453 68 I N 4.322 124.984 120.570 0.154 0.000 2.439 68 I HA 0.404 4.594 4.170 0.033 0.000 0.285 68 I C -0.794 175.470 176.117 0.245 0.000 1.021 68 I CA -0.354 61.066 61.300 0.200 0.000 1.091 68 I CB 1.592 39.639 38.000 0.078 0.000 1.242 68 I HN 0.459 nan 8.210 nan 0.000 0.439 69 I N 5.947 126.734 120.570 0.362 0.000 2.392 69 I HA 0.477 4.667 4.170 0.033 0.000 0.295 69 I C 0.257 176.506 176.117 0.220 0.000 0.985 69 I CA 0.163 61.612 61.300 0.247 0.000 1.221 69 I CB 1.538 39.645 38.000 0.179 0.000 1.366 69 I HN 0.684 nan 8.210 nan 0.000 0.467 70 S N 6.044 121.905 115.700 0.268 0.000 2.705 70 S HA 0.871 5.360 4.470 0.033 0.000 0.280 70 S C -0.832 173.979 174.600 0.352 0.000 1.174 70 S CA -1.069 57.277 58.200 0.243 0.000 0.823 70 S CB 2.525 65.839 63.200 0.190 0.000 1.162 70 S HN 0.773 nan 8.310 nan 0.000 0.487 71 R N -0.379 120.312 120.500 0.319 0.000 2.716 71 R HA 0.696 5.056 4.340 0.033 0.000 0.271 71 R C -2.507 173.981 176.300 0.314 0.000 1.028 71 R CA -0.711 55.588 56.100 0.332 0.000 0.883 71 R CB 1.284 31.719 30.300 0.226 0.000 1.250 71 R HN 0.602 nan 8.270 nan 0.000 0.465 72 D N 0.802 121.395 120.400 0.322 0.000 2.402 72 D HA 0.233 4.892 4.640 0.033 0.000 0.252 72 D C -0.453 175.971 176.300 0.207 0.000 1.294 72 D CA -0.539 53.607 54.000 0.243 0.000 0.948 72 D CB 1.272 42.249 40.800 0.296 0.000 1.202 72 D HN 0.562 nan 8.370 nan 0.000 0.561 73 N N 2.077 120.895 118.700 0.197 0.000 2.309 73 N HA -0.094 4.666 4.740 0.033 0.000 0.182 73 N C 1.606 177.188 175.510 0.120 0.000 1.018 73 N CA 1.008 54.194 53.050 0.227 0.000 0.876 73 N CB 0.038 38.603 38.487 0.129 0.000 0.972 73 N HN 0.538 nan 8.380 nan 0.000 0.434 74 A N 0.799 123.661 122.820 0.069 0.000 2.015 74 A HA -0.048 4.292 4.320 0.033 0.000 0.219 74 A C 1.851 179.432 177.584 -0.005 0.000 1.163 74 A CA 1.146 53.199 52.037 0.028 0.000 0.646 74 A CB -0.060 18.955 19.000 0.025 0.000 0.806 74 A HN 0.144 nan 8.150 nan 0.000 0.448 75 K N -0.283 120.109 120.400 -0.013 0.000 2.399 75 K HA 0.086 4.426 4.320 0.033 0.000 0.204 75 K C -0.448 176.016 176.600 -0.228 0.000 1.023 75 K CA -0.204 56.039 56.287 -0.075 0.000 1.127 75 K CB 0.186 32.679 32.500 -0.011 0.000 0.856 75 K HN 0.400 nan 8.250 nan 0.000 0.514 76 N N 2.124 120.649 118.700 -0.292 0.000 2.707 76 N HA -0.159 4.601 4.740 0.033 0.000 0.253 76 N C -0.922 173.790 175.510 -1.329 0.000 0.998 76 N CA 1.453 54.012 53.050 -0.819 0.000 0.751 76 N CB -1.133 36.985 38.487 -0.615 0.000 0.920 76 N HN 0.363 nan 8.380 nan 0.000 0.539 77 S N -1.303 113.867 115.700 -0.883 0.000 2.549 77 S HA 0.758 5.248 4.470 0.033 0.000 0.280 77 S C -0.651 173.693 174.600 -0.426 0.000 1.109 77 S CA -1.094 56.691 58.200 -0.691 0.000 0.905 77 S CB 3.042 65.933 63.200 -0.514 0.000 1.081 77 S HN 0.199 nan 8.310 nan 0.000 0.477 78 L N 1.749 122.733 121.223 -0.398 0.000 2.342 78 L HA 0.802 5.162 4.340 0.033 0.000 0.271 78 L C -2.046 174.734 176.870 -0.150 0.000 1.008 78 L CA -0.502 54.283 54.840 -0.091 0.000 0.818 78 L CB 1.369 43.458 42.059 0.050 0.000 1.296 78 L HN 0.850 nan 8.230 nan 0.000 0.427 79 Y N 4.255 124.822 120.300 0.446 0.000 2.499 79 Y HA 0.722 5.294 4.550 0.037 0.000 0.347 79 Y C -0.973 175.037 175.900 0.183 0.000 0.987 79 Y CA -0.860 57.429 58.100 0.316 0.000 1.044 79 Y CB 2.072 40.614 38.460 0.137 0.000 1.245 79 Y HN 0.549 nan 8.280 nan 0.000 0.461 80 L N 2.909 124.078 121.223 -0.090 0.000 2.441 80 L HA 0.561 4.921 4.340 0.033 0.000 0.270 80 L C -1.009 175.708 176.870 -0.255 0.000 0.973 80 L CA -0.551 54.007 54.840 -0.470 0.000 0.842 80 L CB 1.738 42.927 42.059 -1.451 0.000 1.239 80 L HN 0.728 nan 8.230 nan 0.000 0.406 81 Q N 4.216 123.952 119.800 -0.107 0.000 2.214 81 Q HA 0.889 5.249 4.340 0.033 0.000 0.251 81 Q C -1.850 174.103 176.000 -0.078 0.000 0.936 81 Q CA -0.283 55.469 55.803 -0.085 0.000 0.894 81 Q CB 1.565 30.276 28.738 -0.045 0.000 1.252 81 Q HN 0.771 nan 8.270 nan 0.000 0.448 82 L N 2.388 123.572 121.223 -0.064 0.000 2.666 82 L HA 0.530 4.890 4.340 0.033 0.000 0.259 82 L C -0.804 176.061 176.870 -0.009 0.000 0.919 82 L CA -0.502 54.316 54.840 -0.037 0.000 0.927 82 L CB 2.196 44.237 42.059 -0.030 0.000 1.423 82 L HN 0.683 nan 8.230 nan 0.000 0.426 83 R N -0.137 120.370 120.500 0.011 0.000 2.939 83 R HA 0.428 4.788 4.340 0.033 0.000 0.254 83 R C 0.974 177.307 176.300 0.055 0.000 1.123 83 R CA -0.120 55.997 56.100 0.028 0.000 1.020 83 R CB 1.952 32.267 30.300 0.025 0.000 1.206 83 R HN 0.715 nan 8.270 nan 0.000 0.491 84 S N 0.004 115.740 115.700 0.061 0.000 2.419 84 S HA -0.146 4.344 4.470 0.033 0.000 0.233 84 S C 0.925 175.579 174.600 0.090 0.000 1.016 84 S CA 1.368 59.616 58.200 0.080 0.000 0.974 84 S CB -0.174 63.072 63.200 0.076 0.000 0.786 84 S HN 0.628 nan 8.310 nan 0.000 0.492 85 E N 1.110 121.360 120.200 0.084 0.000 2.347 85 E HA -0.067 4.303 4.350 0.033 0.000 0.196 85 E C 0.897 177.572 176.600 0.125 0.000 1.008 85 E CA 0.933 57.390 56.400 0.096 0.000 0.852 85 E CB -0.177 29.576 29.700 0.087 0.000 0.783 85 E HN 0.645 nan 8.360 nan 0.000 0.505 86 D N 0.882 121.365 120.400 0.139 0.000 2.349 86 D HA 0.014 4.673 4.640 0.033 0.000 0.224 86 D C -0.013 176.436 176.300 0.249 0.000 1.029 86 D CA 0.288 54.417 54.000 0.215 0.000 0.879 86 D CB 0.237 41.154 40.800 0.195 0.000 0.906 86 D HN -0.080 nan 8.370 nan 0.000 0.528 87 S N 0.826 116.628 115.700 0.170 0.000 2.481 87 S HA 0.437 4.927 4.470 0.033 0.000 0.282 87 S C 0.295 174.985 174.600 0.148 0.000 1.243 87 S CA -0.315 57.980 58.200 0.159 0.000 1.078 87 S CB 0.940 64.213 63.200 0.122 0.000 0.916 87 S HN 0.339 nan 8.310 nan 0.000 0.495 88 A N 3.299 126.230 122.820 0.186 0.000 2.515 88 A HA 0.616 4.956 4.320 0.033 0.000 0.292 88 A C -1.599 176.025 177.584 0.066 0.000 1.065 88 A CA -0.874 51.197 52.037 0.056 0.000 0.641 88 A CB 0.564 19.480 19.000 -0.139 0.000 1.306 88 A HN 0.582 nan 8.150 nan 0.000 0.441 89 L N 0.970 122.153 121.223 -0.066 0.000 2.305 89 L HA 0.479 4.839 4.340 0.033 0.000 0.281 89 L C -1.231 175.416 176.870 -0.371 0.000 1.085 89 L CA -0.112 54.627 54.840 -0.168 0.000 0.813 89 L CB 0.656 42.559 42.059 -0.259 0.000 1.157 89 L HN 0.646 nan 8.230 nan 0.000 0.436 90 Y N 2.763 122.894 120.300 -0.282 0.000 2.331 90 Y HA 0.436 5.005 4.550 0.032 0.000 0.338 90 Y C -0.702 175.139 175.900 -0.098 0.000 0.992 90 Y CA -0.474 57.578 58.100 -0.081 0.000 1.121 90 Y CB 1.019 39.501 38.460 0.037 0.000 1.184 90 Y HN 0.300 nan 8.280 nan 0.000 0.469 91 Y N 1.516 122.059 120.300 0.406 0.000 2.352 91 Y HA 0.419 4.993 4.550 0.040 0.000 0.339 91 Y C -0.060 175.874 175.900 0.057 0.000 0.992 91 Y CA -1.133 57.130 58.100 0.273 0.000 1.100 91 Y CB 1.422 40.064 38.460 0.304 0.000 1.192 91 Y HN 0.604 nan 8.280 nan 0.000 0.458 92 c N 4.858 123.436 118.600 -0.037 0.000 2.347 92 c HA 0.831 5.421 4.570 0.033 0.000 0.353 92 c C -0.518 173.362 174.090 -0.350 0.000 1.273 92 c CA -0.316 55.668 56.329 -0.575 0.000 1.861 92 c CB -1.406 40.804 42.510 -0.500 0.000 2.420 92 c HN 0.625 nan 8.230 nan 0.000 0.542 93 V N 7.064 126.687 119.914 -0.485 0.000 2.686 93 V HA 0.502 4.642 4.120 0.033 0.000 0.306 93 V C -0.203 175.683 176.094 -0.348 0.000 1.065 93 V CA -0.723 61.263 62.300 -0.523 0.000 0.894 93 V CB 1.776 33.035 31.823 -0.939 0.000 1.004 93 V HN 0.900 nan 8.190 nan 0.000 0.424 94 R N 3.818 124.159 120.500 -0.266 0.000 2.298 94 R HA 0.587 4.947 4.340 0.033 0.000 0.310 94 R C -1.058 175.184 176.300 -0.098 0.000 1.068 94 R CA -0.297 55.694 56.100 -0.182 0.000 0.957 94 R CB 0.990 31.077 30.300 -0.355 0.000 1.003 94 R HN 0.580 nan 8.270 nan 0.000 0.454 95 L N 3.742 124.990 121.223 0.042 0.000 2.282 95 L HA 0.364 4.724 4.340 0.033 0.000 0.288 95 L C -1.152 175.862 176.870 0.241 0.000 1.033 95 L CA -0.268 54.648 54.840 0.127 0.000 0.807 95 L CB 1.447 43.621 42.059 0.191 0.000 1.209 95 L HN 0.749 nan 8.230 nan 0.000 0.423 96 D N 4.202 124.714 120.400 0.187 0.000 2.396 96 D HA 0.210 4.870 4.640 0.033 0.000 0.225 96 D C -0.711 175.694 176.300 0.175 0.000 1.121 96 D CA -0.036 54.104 54.000 0.235 0.000 0.853 96 D CB 0.215 41.117 40.800 0.171 0.000 1.043 96 D HN 0.267 nan 8.370 nan 0.000 0.500 97 F N 2.034 121.957 119.950 -0.045 0.000 2.370 97 F HA 0.408 4.931 4.527 -0.006 0.000 0.319 97 F C 0.558 176.302 175.800 -0.093 0.000 1.129 97 F CA -0.230 57.674 58.000 -0.160 0.000 1.109 97 F CB 1.041 39.900 39.000 -0.235 0.000 1.262 97 F HN 0.236 nan 8.300 nan 0.000 0.534 98 D N 1.776 122.084 120.400 -0.153 0.000 2.329 98 D HA 0.028 4.688 4.640 0.033 0.000 0.217 98 D C -0.995 175.217 176.300 -0.146 0.000 1.317 98 D CA -0.093 53.860 54.000 -0.078 0.000 0.928 98 D CB 0.734 41.502 40.800 -0.053 0.000 1.544 98 D HN 0.209 nan 8.370 nan 0.000 0.499 99 V N 4.329 124.192 119.914 -0.085 0.000 2.359 99 V HA -0.046 4.093 4.120 0.033 0.000 0.283 99 V C 0.891 176.932 176.094 -0.089 0.000 1.732 99 V CA 0.852 63.092 62.300 -0.101 0.000 1.675 99 V CB -1.209 30.613 31.823 -0.002 0.000 1.395 99 V HN 0.363 nan 8.190 nan 0.000 0.465 100 L N 2.267 123.529 121.223 0.066 0.000 2.321 100 L HA 0.354 4.714 4.340 0.033 0.000 0.272 100 L C 1.072 178.031 176.870 0.147 0.000 1.050 100 L CA -0.488 54.376 54.840 0.039 0.000 0.893 100 L CB 0.997 43.088 42.059 0.053 0.000 1.272 100 L HN 0.372 nan 8.230 nan 0.000 0.435 101 D N 0.809 121.240 120.400 0.052 0.000 2.216 101 D HA -0.087 4.573 4.640 0.033 0.000 0.208 101 D C 0.027 176.281 176.300 -0.075 0.000 0.960 101 D CA 0.866 54.867 54.000 0.001 0.000 0.861 101 D CB 0.102 40.871 40.800 -0.051 0.000 0.985 101 D HN 0.201 nan 8.370 nan 0.000 0.493 102 Y N -1.140 119.167 120.300 0.013 0.000 2.409 102 Y HA 0.456 5.018 4.550 0.019 0.000 0.343 102 Y C -0.940 174.994 175.900 0.057 0.000 0.973 102 Y CA -1.132 57.004 58.100 0.061 0.000 1.064 102 Y CB 1.587 39.971 38.460 -0.127 0.000 1.207 102 Y HN -0.207 nan 8.280 nan 0.000 0.452 103 W N 1.332 122.672 121.300 0.067 0.000 2.785 103 W HA 0.672 5.336 4.660 0.006 0.000 0.333 103 W C 0.259 176.828 176.519 0.084 0.000 1.062 103 W CA -1.350 56.014 57.345 0.031 0.000 1.233 103 W CB 1.589 31.009 29.460 -0.068 0.000 1.413 103 W HN 0.686 nan 8.180 nan 0.000 0.489 104 G N 0.802 109.788 108.800 0.311 0.000 2.599 104 G HA2 0.129 4.109 3.960 0.033 0.000 0.264 104 G HA3 0.129 4.109 3.960 0.033 0.000 0.264 104 G C 0.357 175.482 174.900 0.375 0.000 1.200 104 G CA -0.392 44.866 45.100 0.265 0.000 0.896 104 G HN 0.637 nan 8.290 nan 0.000 0.536 105 Q N -0.350 119.610 119.800 0.267 0.000 2.291 105 Q HA 0.179 4.539 4.340 0.033 0.000 0.206 105 Q C 1.287 177.471 176.000 0.307 0.000 0.976 105 Q CA 0.952 56.916 55.803 0.270 0.000 0.875 105 Q CB -0.031 28.799 28.738 0.154 0.000 0.927 105 Q HN 1.049 nan 8.270 nan 0.000 0.450 106 G N 0.594 109.515 108.800 0.201 0.000 2.697 106 G HA2 -0.147 3.833 3.960 0.033 0.000 0.686 106 G HA3 -0.147 3.833 3.960 0.033 0.000 0.686 106 G C -0.400 174.494 174.900 -0.010 0.000 1.179 106 G CA -0.410 44.645 45.100 -0.074 0.000 0.765 106 G HN 0.145 nan 8.290 nan 0.000 0.649 107 T N -1.317 113.244 114.554 0.012 0.000 2.855 107 T HA 0.768 5.138 4.350 0.033 0.000 0.281 107 T C 0.318 175.034 174.700 0.028 0.000 1.007 107 T CA 0.110 62.224 62.100 0.023 0.000 1.009 107 T CB 2.016 70.907 68.868 0.038 0.000 0.983 107 T HN 1.666 nan 8.240 nan 0.000 0.455 108 S N 1.426 117.129 115.700 0.004 0.000 2.499 108 S HA 0.573 5.063 4.470 0.033 0.000 0.279 108 S C -0.571 174.035 174.600 0.011 0.000 1.219 108 S CA -0.635 57.574 58.200 0.015 0.000 1.062 108 S CB 0.101 63.287 63.200 -0.024 0.000 0.978 108 S HN 0.663 nan 8.310 nan 0.000 0.489 109 V N 5.214 125.167 119.914 0.065 0.000 2.444 109 V HA 0.449 4.589 4.120 0.033 0.000 0.294 109 V C -0.166 175.956 176.094 0.046 0.000 1.022 109 V CA -0.653 61.660 62.300 0.023 0.000 0.850 109 V CB 1.801 33.615 31.823 -0.015 0.000 0.992 109 V HN 0.925 nan 8.190 nan 0.000 0.426 110 T N 4.374 118.926 114.554 -0.003 0.000 2.792 110 T HA 0.514 4.884 4.350 0.033 0.000 0.280 110 T C -0.307 174.419 174.700 0.043 0.000 0.990 110 T CA -0.377 61.730 62.100 0.012 0.000 0.960 110 T CB 1.647 70.465 68.868 -0.085 0.000 0.939 110 T HN 0.321 nan 8.240 nan 0.000 0.439 111 V N 3.492 123.454 119.914 0.080 0.000 2.333 111 V HA 0.742 4.882 4.120 0.033 0.000 0.274 111 V C 0.144 176.312 176.094 0.124 0.000 1.028 111 V CA -0.264 62.085 62.300 0.082 0.000 0.851 111 V CB 0.956 32.819 31.823 0.067 0.000 1.000 111 V HN 0.943 nan 8.190 nan 0.000 0.456 112 S N 2.810 118.593 115.700 0.138 0.000 2.558 112 S HA 0.321 4.811 4.470 0.033 0.000 0.277 112 S C 0.619 175.301 174.600 0.137 0.000 1.143 112 S CA 0.115 58.423 58.200 0.179 0.000 0.865 112 S CB 2.020 65.443 63.200 0.372 0.000 1.102 112 S HN 0.907 nan 8.310 nan 0.000 0.454 113 S N 2.111 117.864 115.700 0.089 0.000 2.548 113 S HA 0.473 4.963 4.470 0.033 0.000 0.215 113 S C 0.881 175.512 174.600 0.052 0.000 0.976 113 S CA 0.282 58.516 58.200 0.057 0.000 0.908 113 S CB -0.159 63.057 63.200 0.027 0.000 0.781 113 S HN 1.182 nan 8.310 nan 0.000 0.519 114 A N 2.397 125.249 122.820 0.053 0.000 2.386 114 A HA 0.611 4.951 4.320 0.033 0.000 0.248 114 A C 0.678 178.332 177.584 0.116 0.000 1.082 114 A CA -0.194 51.833 52.037 -0.017 0.000 0.789 114 A CB 0.187 19.005 19.000 -0.303 0.000 1.025 114 A HN 0.659 nan 8.150 nan 0.000 0.490 115 S N 0.696 116.444 115.700 0.080 0.000 2.632 115 S HA 0.495 4.985 4.470 0.033 0.000 0.271 115 S C 0.246 175.000 174.600 0.257 0.000 1.260 115 S CA -0.390 57.894 58.200 0.141 0.000 1.010 115 S CB 0.610 63.859 63.200 0.081 0.000 0.965 115 S HN 0.712 nan 8.310 nan 0.000 0.534 116 T N 2.531 117.231 114.554 0.243 0.000 2.928 116 T HA 0.220 4.590 4.350 0.033 0.000 0.305 116 T C -0.044 174.808 174.700 0.253 0.000 1.035 116 T CA 0.107 62.377 62.100 0.283 0.000 1.145 116 T CB 0.004 68.984 68.868 0.188 0.000 0.963 116 T HN 0.516 nan 8.240 nan 0.000 0.545 117 K N 1.566 122.153 120.400 0.312 0.000 2.507 117 K HA 0.459 4.799 4.320 0.033 0.000 0.251 117 K C 0.010 176.715 176.600 0.175 0.000 0.943 117 K CA -0.569 55.844 56.287 0.210 0.000 0.794 117 K CB 1.923 34.527 32.500 0.172 0.000 1.188 117 K HN 0.800 nan 8.250 nan 0.000 0.428 118 G N 3.907 112.776 108.800 0.115 0.000 2.476 118 G HA2 0.350 4.330 3.960 0.033 0.000 0.269 118 G HA3 0.350 4.330 3.960 0.033 0.000 0.269 118 G C -2.430 172.437 174.900 -0.055 0.000 1.195 118 G CA -0.864 44.243 45.100 0.012 0.000 0.843 118 G HN 0.315 nan 8.290 nan 0.000 0.545 119 P HA 0.255 nan 4.420 nan 0.000 0.276 119 P C -0.375 176.827 177.300 -0.165 0.000 1.244 119 P CA -0.418 62.614 63.100 -0.113 0.000 0.801 119 P CB 1.382 32.933 31.700 -0.248 0.000 1.006 120 S N 0.002 115.562 115.700 -0.232 0.000 2.541 120 S HA 0.407 4.897 4.470 0.033 0.000 0.283 120 S C -0.056 174.139 174.600 -0.674 0.000 1.196 120 S CA -0.652 57.256 58.200 -0.486 0.000 1.062 120 S CB 0.852 63.669 63.200 -0.639 0.000 1.009 120 S HN 0.219 nan 8.310 nan 0.000 0.502 121 V N 3.826 123.350 119.914 -0.650 0.000 2.378 121 V HA 0.485 4.624 4.120 0.033 0.000 0.288 121 V C -1.267 174.583 176.094 -0.407 0.000 1.016 121 V CA -0.516 61.515 62.300 -0.448 0.000 0.840 121 V CB 0.336 32.016 31.823 -0.239 0.000 0.994 121 V HN 0.713 nan 8.190 nan 0.000 0.431 122 F N 6.404 126.368 119.950 0.024 0.000 2.495 122 F HA 0.636 5.183 4.527 0.033 0.000 0.327 122 F C -2.071 173.762 175.800 0.054 0.000 1.103 122 F CA -3.155 54.867 58.000 0.036 0.000 0.949 122 F CB 1.866 40.889 39.000 0.038 0.000 1.142 122 F HN 0.282 nan 8.300 nan 0.000 0.457 123 P HA 0.249 nan 4.420 nan 0.000 0.275 123 P C -0.855 176.547 177.300 0.170 0.000 1.228 123 P CA -0.197 63.020 63.100 0.195 0.000 0.786 123 P CB 1.284 33.080 31.700 0.159 0.000 0.927 124 L N 1.987 123.307 121.223 0.162 0.000 2.335 124 L HA 0.446 4.806 4.340 0.033 0.000 0.268 124 L C 0.729 177.647 176.870 0.080 0.000 1.037 124 L CA -0.831 54.076 54.840 0.112 0.000 0.895 124 L CB 0.758 42.887 42.059 0.116 0.000 1.266 124 L HN 0.363 nan 8.230 nan 0.000 0.439 125 A N 5.394 128.251 122.820 0.061 0.000 2.450 125 A HA 0.550 4.890 4.320 0.033 0.000 0.255 125 A C -2.074 175.516 177.584 0.010 0.000 1.096 125 A CA -0.870 51.192 52.037 0.042 0.000 0.778 125 A CB -0.320 18.706 19.000 0.042 0.000 1.031 125 A HN 0.384 nan 8.150 nan 0.000 0.494 126 P HA 0.315 nan 4.420 nan 0.000 0.276 126 P C -0.388 176.904 177.300 -0.013 0.000 1.252 126 P CA -0.260 62.819 63.100 -0.035 0.000 0.802 126 P CB 1.324 32.974 31.700 -0.082 0.000 1.035 127 S N -0.716 114.975 115.700 -0.014 0.000 2.536 127 S HA 0.305 4.795 4.470 0.033 0.000 0.287 127 S C 1.168 175.764 174.600 -0.007 0.000 1.101 127 S CA -0.263 57.934 58.200 -0.005 0.000 0.950 127 S CB 0.835 64.034 63.200 -0.002 0.000 1.056 127 S HN 0.458 nan 8.310 nan 0.000 0.481 128 S N 3.633 119.333 115.700 0.000 0.000 2.474 128 S HA 0.034 4.524 4.470 0.033 0.000 0.235 128 S C 1.141 175.740 174.600 -0.001 0.000 0.997 128 S CA 0.632 58.833 58.200 0.001 0.000 0.949 128 S CB -0.290 62.914 63.200 0.007 0.000 0.766 128 S HN 0.728 nan 8.310 nan 0.000 0.517 129 K N 0.648 121.047 120.400 -0.001 0.000 2.393 129 K HA 0.298 4.637 4.320 0.033 0.000 0.193 129 K C 0.273 176.871 176.600 -0.004 0.000 1.026 129 K CA 0.011 56.297 56.287 -0.001 0.000 1.064 129 K CB 0.299 32.799 32.500 0.000 0.000 0.833 129 K HN 0.260 nan 8.250 nan 0.000 0.521 134 S N 1.145 116.840 115.700 -0.008 0.000 2.502 134 S HA 0.695 5.184 4.470 0.033 0.000 0.304 134 S C 1.270 175.868 174.600 -0.003 0.000 1.097 134 S CA 0.618 58.815 58.200 -0.004 0.000 1.045 134 S CB 0.712 63.910 63.200 -0.003 0.000 1.019 134 S HN 2.525 nan 8.310 nan 0.000 0.481 135 G N 2.610 111.409 108.800 -0.001 0.000 2.283 135 G HA2 -0.067 3.912 3.960 0.033 0.000 0.280 135 G HA3 -0.067 3.912 3.960 0.033 0.000 0.280 135 G C 1.195 176.094 174.900 -0.001 0.000 1.029 135 G CA 0.753 45.853 45.100 0.001 0.000 0.840 135 G HN 2.118 nan 8.290 nan 0.000 0.505 136 G N -2.425 106.373 108.800 -0.003 0.000 2.179 136 G HA2 0.074 4.054 3.960 0.033 0.000 0.260 136 G HA3 0.074 4.054 3.960 0.033 0.000 0.260 136 G C 0.686 175.581 174.900 -0.007 0.000 0.977 136 G CA 1.519 46.617 45.100 -0.004 0.000 0.641 136 G HN 2.500 nan 8.290 nan 0.000 0.533 137 T N -2.031 112.517 114.554 -0.010 0.000 2.942 137 T HA 0.890 5.260 4.350 0.033 0.000 0.289 137 T C -0.098 174.586 174.700 -0.028 0.000 1.044 137 T CA 0.197 62.285 62.100 -0.020 0.000 1.023 137 T CB 2.452 71.307 68.868 -0.021 0.000 1.123 137 T HN 1.683 nan 8.240 nan 0.000 0.512 138 A N 0.550 123.342 122.820 -0.047 0.000 2.340 138 A HA 0.908 5.248 4.320 0.033 0.000 0.331 138 A C -0.129 177.397 177.584 -0.097 0.000 1.140 138 A CA -0.875 51.124 52.037 -0.064 0.000 0.801 138 A CB 0.880 19.837 19.000 -0.071 0.000 1.234 138 A HN 1.467 nan 8.150 nan 0.000 0.469 139 A N 1.211 123.976 122.820 -0.091 0.000 2.365 139 A HA 0.816 5.156 4.320 0.033 0.000 0.318 139 A C -0.692 176.814 177.584 -0.129 0.000 1.091 139 A CA -0.459 51.515 52.037 -0.105 0.000 0.763 139 A CB 0.758 19.732 19.000 -0.043 0.000 1.248 139 A HN 2.008 nan 8.150 nan 0.000 0.442 140 L N -0.572 120.539 121.223 -0.187 0.000 2.479 140 L HA 1.085 5.445 4.340 0.033 0.000 0.255 140 L C -0.039 176.766 176.870 -0.109 0.000 1.026 140 L CA -0.011 54.734 54.840 -0.159 0.000 0.842 140 L CB 1.631 43.519 42.059 -0.284 0.000 1.444 140 L HN 1.365 nan 8.230 nan 0.000 0.409 141 G N -1.085 107.768 108.800 0.088 0.000 2.494 141 G HA2 0.545 4.525 3.960 0.033 0.000 0.308 141 G HA3 0.545 4.525 3.960 0.033 0.000 0.308 141 G C -2.002 173.179 174.900 0.468 0.000 1.263 141 G CA -0.335 44.970 45.100 0.342 0.000 0.840 141 G HN 0.802 nan 8.290 nan 0.000 0.479 142 c N -0.316 118.554 118.600 0.451 0.000 2.482 142 c HA 0.683 5.273 4.570 0.033 0.000 0.317 142 c C -0.496 173.710 174.090 0.192 0.000 1.197 142 c CA -0.541 55.933 56.329 0.241 0.000 1.432 142 c CB 0.650 43.190 42.510 0.050 0.000 2.062 142 c HN 0.743 nan 8.230 nan 0.000 0.471 143 L N 4.988 126.315 121.223 0.174 0.000 2.255 143 L HA 0.584 4.944 4.340 0.033 0.000 0.289 143 L C -0.422 176.500 176.870 0.087 0.000 1.046 143 L CA 0.272 55.215 54.840 0.172 0.000 0.816 143 L CB 0.949 43.157 42.059 0.250 0.000 1.197 143 L HN 0.522 nan 8.230 nan 0.000 0.427 144 V N 6.111 126.066 119.914 0.069 0.000 2.288 144 V HA 0.374 4.514 4.120 0.033 0.000 0.266 144 V C 0.204 176.364 176.094 0.110 0.000 1.048 144 V CA -0.551 61.738 62.300 -0.018 0.000 0.842 144 V CB 0.394 32.161 31.823 -0.093 0.000 1.064 144 V HN 0.720 nan 8.190 nan 0.000 0.472 145 K N 3.189 123.624 120.400 0.057 0.000 2.259 145 K HA 0.430 4.770 4.320 0.033 0.000 0.252 145 K C -0.832 175.869 176.600 0.169 0.000 0.936 145 K CA -0.531 55.858 56.287 0.171 0.000 0.810 145 K CB 1.098 33.728 32.500 0.218 0.000 1.143 145 K HN 0.612 nan 8.250 nan 0.000 0.427 146 D N 2.456 122.972 120.400 0.194 0.000 2.872 146 D HA -0.199 4.461 4.640 0.033 0.000 0.248 146 D C -1.265 175.133 176.300 0.163 0.000 1.104 146 D CA 1.119 55.192 54.000 0.121 0.000 0.784 146 D CB -1.399 39.457 40.800 0.093 0.000 1.036 146 D HN 0.501 nan 8.370 nan 0.000 0.426 147 Y N -1.282 119.053 120.300 0.058 0.000 2.562 147 Y HA 0.828 5.398 4.550 0.032 0.000 0.343 147 Y C -1.115 174.953 175.900 0.280 0.000 1.025 147 Y CA -1.846 56.252 58.100 -0.003 0.000 1.082 147 Y CB 1.551 39.820 38.460 -0.318 0.000 1.264 147 Y HN -0.020 nan 8.280 nan 0.000 0.478 148 F N 3.534 123.584 119.950 0.167 0.000 2.635 148 F HA 0.657 5.204 4.527 0.034 0.000 0.314 148 F C -3.022 172.991 175.800 0.355 0.000 1.119 148 F CA -2.115 56.032 58.000 0.246 0.000 1.000 148 F CB 2.390 41.481 39.000 0.151 0.000 1.278 148 F HN 0.462 nan 8.300 nan 0.000 0.446 149 P HA 0.249 nan 4.420 nan 0.000 0.301 149 P C -0.902 176.308 177.300 -0.150 0.000 1.309 149 P CA -0.308 62.330 63.100 -0.771 0.000 0.782 149 P CB 1.098 32.291 31.700 -0.845 0.000 1.282 150 E N 0.176 120.138 120.200 -0.397 0.000 2.425 150 E HA 0.131 4.501 4.350 0.033 0.000 0.258 150 E C -1.773 174.775 176.600 -0.087 0.000 1.151 150 E CA -0.723 55.544 56.400 -0.221 0.000 0.958 150 E CB -0.532 28.918 29.700 -0.418 0.000 0.968 150 E HN 0.435 nan 8.360 nan 0.000 0.451 151 P HA 0.314 nan 4.420 nan 0.000 0.289 151 P C -0.992 176.359 177.300 0.085 0.000 1.300 151 P CA -0.606 62.511 63.100 0.029 0.000 0.828 151 P CB 1.224 32.919 31.700 -0.007 0.000 1.235 152 V N -0.226 119.691 119.914 0.006 0.000 2.735 152 V HA 0.555 4.695 4.120 0.033 0.000 0.310 152 V C -0.408 175.642 176.094 -0.074 0.000 1.061 152 V CA -0.429 61.809 62.300 -0.104 0.000 0.913 152 V CB 1.907 33.462 31.823 -0.447 0.000 1.005 152 V HN 0.885 nan 8.190 nan 0.000 0.428 153 T N 3.793 118.302 114.554 -0.074 0.000 2.829 153 T HA 0.828 5.198 4.350 0.033 0.000 0.282 153 T C -0.622 174.024 174.700 -0.091 0.000 0.990 153 T CA -0.463 61.602 62.100 -0.059 0.000 1.028 153 T CB 1.515 70.358 68.868 -0.042 0.000 0.951 153 T HN 0.564 nan 8.240 nan 0.000 0.460 163 S N -0.286 115.436 115.700 0.036 0.000 3.587 163 S HA -0.156 4.334 4.470 0.033 0.000 0.337 163 S C 1.308 175.925 174.600 0.027 0.000 1.119 163 S CA 1.811 60.019 58.200 0.014 0.000 0.976 163 S CB -1.354 61.850 63.200 0.007 0.000 0.922 163 S HN 1.165 nan 8.310 nan 0.000 0.503 164 G N -0.464 108.367 108.800 0.053 0.000 2.199 164 G HA2 -0.186 3.794 3.960 0.033 0.000 0.254 164 G HA3 -0.186 3.794 3.960 0.033 0.000 0.254 164 G C 0.911 175.848 174.900 0.062 0.000 0.982 164 G CA 0.936 46.071 45.100 0.058 0.000 0.632 164 G HN 1.692 nan 8.290 nan 0.000 0.529 165 A N -0.837 122.020 122.820 0.061 0.000 2.015 165 A HA 0.505 4.845 4.320 0.033 0.000 0.219 165 A C 1.261 178.881 177.584 0.059 0.000 1.163 165 A CA 1.755 53.821 52.037 0.048 0.000 0.646 165 A CB 0.015 19.036 19.000 0.034 0.000 0.806 165 A HN 1.392 nan 8.150 nan 0.000 0.448 166 L N 0.750 122.035 121.223 0.103 0.000 2.280 166 L HA 0.515 4.875 4.340 0.033 0.000 0.287 166 L C 0.811 177.744 176.870 0.105 0.000 1.023 166 L CA 0.938 55.840 54.840 0.104 0.000 0.819 166 L CB 1.256 43.404 42.059 0.149 0.000 1.212 166 L HN 0.285 nan 8.230 nan 0.000 0.420 167 T N -0.572 114.009 114.554 0.044 0.000 3.057 167 T HA 0.169 4.539 4.350 0.033 0.000 0.254 167 T C 0.797 175.474 174.700 -0.037 0.000 0.965 167 T CA 0.467 62.579 62.100 0.021 0.000 0.978 167 T CB -0.255 68.624 68.868 0.018 0.000 1.169 167 T HN 0.489 nan 8.240 nan 0.000 0.489 168 S N 1.125 116.801 115.700 -0.040 0.000 2.537 168 S HA 0.501 4.990 4.470 0.033 0.000 0.286 168 S C 0.952 175.487 174.600 -0.109 0.000 1.299 168 S CA 0.825 58.984 58.200 -0.067 0.000 1.067 168 S CB -0.844 62.331 63.200 -0.042 0.000 0.864 168 S HN 1.495 nan 8.310 nan 0.000 0.494 172 H N 2.019 121.049 119.070 -0.067 0.000 2.727 172 H HA 0.540 5.116 4.556 0.032 0.000 0.330 172 H C -0.655 174.600 175.328 -0.121 0.000 0.986 172 H CA -0.343 55.594 56.048 -0.185 0.000 1.251 172 H CB 2.309 31.863 29.762 -0.347 0.000 1.493 172 H HN 0.601 nan 8.280 nan 0.000 0.515 173 T N 5.001 119.558 114.554 0.004 0.000 2.758 173 T HA 0.289 4.658 4.350 0.033 0.000 0.285 173 T C 0.298 174.980 174.700 -0.029 0.000 0.981 173 T CA -0.486 61.669 62.100 0.092 0.000 0.965 173 T CB 0.178 69.126 68.868 0.134 0.000 0.927 173 T HN 0.174 nan 8.240 nan 0.000 0.448 174 F N 4.229 124.262 119.950 0.138 0.000 2.389 174 F HA 0.359 4.907 4.527 0.034 0.000 0.337 174 F C -1.433 174.430 175.800 0.105 0.000 1.112 174 F CA -2.251 55.814 58.000 0.107 0.000 1.192 174 F CB 0.192 39.248 39.000 0.093 0.000 1.185 174 F HN 0.345 nan 8.300 nan 0.000 0.552 175 P HA 0.036 nan 4.420 nan 0.000 0.265 175 P C -0.725 176.713 177.300 0.230 0.000 1.187 175 P CA -0.215 63.005 63.100 0.200 0.000 0.766 175 P CB 0.230 32.030 31.700 0.166 0.000 0.820 176 A N 2.973 125.923 122.820 0.215 0.000 2.425 176 A HA 0.310 4.650 4.320 0.033 0.000 0.242 176 A C -0.007 177.729 177.584 0.252 0.000 1.077 176 A CA -0.135 52.059 52.037 0.261 0.000 0.781 176 A CB 0.186 19.348 19.000 0.269 0.000 1.020 176 A HN 0.420 nan 8.150 nan 0.000 0.494 177 V N 1.996 122.053 119.914 0.240 0.000 2.628 177 V HA 0.448 4.588 4.120 0.033 0.000 0.306 177 V C -0.730 175.425 176.094 0.101 0.000 1.045 177 V CA -0.628 61.767 62.300 0.159 0.000 0.905 177 V CB 1.722 33.604 31.823 0.099 0.000 0.997 177 V HN 0.834 nan 8.190 nan 0.000 0.436 178 L N 5.413 126.625 121.223 -0.018 0.000 2.257 178 L HA 0.490 4.850 4.340 0.033 0.000 0.290 178 L C 0.192 176.959 176.870 -0.172 0.000 1.044 178 L CA 0.482 55.157 54.840 -0.276 0.000 0.810 178 L CB 1.205 43.062 42.059 -0.337 0.000 1.193 178 L HN 0.705 nan 8.230 nan 0.000 0.425 179 Q N 1.993 121.684 119.800 -0.182 0.000 2.382 179 Q HA 0.389 4.749 4.340 0.033 0.000 0.229 179 Q C 0.479 176.410 176.000 -0.115 0.000 1.006 179 Q CA -0.217 55.522 55.803 -0.106 0.000 0.916 179 Q CB 0.893 29.585 28.738 -0.076 0.000 1.235 179 Q HN 0.842 nan 8.270 nan 0.000 0.512 183 G N 1.320 110.009 108.800 -0.184 0.000 2.176 183 G HA2 -0.211 3.769 3.960 0.033 0.000 0.253 183 G HA3 -0.211 3.769 3.960 0.033 0.000 0.253 183 G C -0.167 174.538 174.900 -0.324 0.000 0.979 183 G CA 0.439 45.380 45.100 -0.264 0.000 0.641 183 G HN 0.761 nan 8.290 nan 0.000 0.530 184 L N -0.526 120.547 121.223 -0.251 0.000 2.330 184 L HA 0.743 5.102 4.340 0.033 0.000 0.271 184 L C 0.342 177.026 176.870 -0.310 0.000 1.013 184 L CA -1.627 53.100 54.840 -0.189 0.000 0.816 184 L CB 1.070 43.085 42.059 -0.073 0.000 1.287 184 L HN 0.052 nan 8.230 nan 0.000 0.435 185 Y N 0.068 120.191 120.300 -0.295 0.000 2.354 185 Y HA 0.497 5.067 4.550 0.034 0.000 0.322 185 Y C 0.495 176.181 175.900 -0.357 0.000 1.253 185 Y CA 0.018 57.843 58.100 -0.458 0.000 1.272 185 Y CB 1.833 39.731 38.460 -0.936 0.000 1.255 185 Y HN 0.448 nan 8.280 nan 0.000 0.500 186 S N 2.556 118.324 115.700 0.114 0.000 2.575 186 S HA 0.745 5.235 4.470 0.033 0.000 0.278 186 S C -1.872 172.911 174.600 0.306 0.000 1.139 186 S CA -0.656 57.693 58.200 0.247 0.000 0.954 186 S CB 0.475 63.759 63.200 0.140 0.000 1.054 186 S HN 0.549 nan 8.310 nan 0.000 0.483 187 L N 2.193 123.620 121.223 0.341 0.000 2.415 187 L HA 0.992 5.352 4.340 0.033 0.000 0.256 187 L C -0.659 176.339 176.870 0.215 0.000 1.010 187 L CA -0.586 54.415 54.840 0.268 0.000 0.826 187 L CB 1.595 43.827 42.059 0.288 0.000 1.405 187 L HN 0.552 nan 8.230 nan 0.000 0.410 188 S N 0.333 116.174 115.700 0.234 0.000 2.532 188 S HA 0.873 5.363 4.470 0.033 0.000 0.301 188 S C -0.420 174.413 174.600 0.388 0.000 1.083 188 S CA -0.507 57.841 58.200 0.246 0.000 1.025 188 S CB 1.489 64.773 63.200 0.140 0.000 1.056 188 S HN 1.040 nan 8.310 nan 0.000 0.494 189 S N 1.204 117.134 115.700 0.384 0.000 2.532 189 S HA 0.739 5.228 4.470 0.033 0.000 0.299 189 S C -1.155 173.771 174.600 0.543 0.000 1.105 189 S CA -0.510 57.981 58.200 0.485 0.000 1.018 189 S CB 0.825 64.302 63.200 0.463 0.000 1.021 189 S HN 0.759 nan 8.310 nan 0.000 0.483 190 V N 4.215 124.371 119.914 0.402 0.000 2.876 190 V HA 0.685 4.824 4.120 0.033 0.000 0.312 190 V C -0.848 175.161 176.094 -0.141 0.000 1.085 190 V CA -0.696 61.703 62.300 0.165 0.000 0.945 190 V CB 2.166 34.147 31.823 0.264 0.000 1.017 190 V HN 0.728 nan 8.190 nan 0.000 0.428 191 V N 2.213 121.882 119.914 -0.410 0.000 2.531 191 V HA 0.638 4.778 4.120 0.033 0.000 0.301 191 V C 0.034 175.944 176.094 -0.306 0.000 1.034 191 V CA -0.487 61.519 62.300 -0.490 0.000 0.865 191 V CB 2.158 33.482 31.823 -0.831 0.000 0.995 191 V HN 1.045 nan 8.190 nan 0.000 0.424 192 T N 1.835 116.274 114.554 -0.190 0.000 2.824 192 T HA 0.841 5.211 4.350 0.033 0.000 0.280 192 T C -0.524 174.102 174.700 -0.123 0.000 0.995 192 T CA -0.655 61.368 62.100 -0.128 0.000 1.009 192 T CB 1.607 70.449 68.868 -0.042 0.000 0.955 192 T HN 1.011 nan 8.240 nan 0.000 0.452 193 V N -0.641 119.205 119.914 -0.112 0.000 3.007 193 V HA 0.792 4.932 4.120 0.033 0.000 0.311 193 V C -3.206 172.867 176.094 -0.036 0.000 1.120 193 V CA -3.370 58.892 62.300 -0.064 0.000 0.980 193 V CB 1.601 33.396 31.823 -0.048 0.000 1.033 193 V HN 0.653 nan 8.190 nan 0.000 0.429 194 P HA 0.174 nan 4.420 nan 0.000 0.261 194 P C 0.966 178.266 177.300 -0.001 0.000 1.183 194 P CA 0.506 63.604 63.100 -0.005 0.000 0.761 194 P CB 0.771 32.474 31.700 0.004 0.000 0.785 195 S N 1.665 117.361 115.700 -0.005 0.000 2.372 195 S HA -0.186 4.304 4.470 0.033 0.000 0.227 195 S C 1.767 176.372 174.600 0.009 0.000 1.044 195 S CA 1.810 60.008 58.200 -0.004 0.000 1.050 195 S CB -0.858 62.340 63.200 -0.005 0.000 0.901 195 S HN 0.487 nan 8.310 nan 0.000 0.447 196 S N 1.363 117.070 115.700 0.011 0.000 2.547 196 S HA -0.020 4.470 4.470 0.033 0.000 0.235 196 S C 1.920 176.535 174.600 0.026 0.000 0.980 196 S CA 0.882 59.092 58.200 0.016 0.000 0.941 196 S CB -0.294 62.913 63.200 0.012 0.000 0.763 196 S HN 0.750 nan 8.310 nan 0.000 0.532 197 S N 0.456 116.177 115.700 0.035 0.000 2.556 197 S HA 0.264 4.754 4.470 0.033 0.000 0.216 197 S C 1.479 176.137 174.600 0.095 0.000 0.970 197 S CA -0.290 57.943 58.200 0.055 0.000 0.912 197 S CB -0.266 62.968 63.200 0.057 0.000 0.790 197 S HN 0.386 nan 8.310 nan 0.000 0.504 198 L N 1.338 122.610 121.223 0.083 0.000 1.971 198 L HA -0.078 4.282 4.340 0.033 0.000 0.215 198 L C 2.491 179.461 176.870 0.166 0.000 1.072 198 L CA 1.827 56.737 54.840 0.118 0.000 0.758 198 L CB -0.958 41.132 42.059 0.052 0.000 0.889 198 L HN 0.609 nan 8.230 nan 0.000 0.433 199 G N -1.397 107.462 108.800 0.098 0.000 3.124 199 G HA2 -0.015 3.964 3.960 0.033 0.000 0.212 199 G HA3 -0.015 3.964 3.960 0.033 0.000 0.212 199 G C 0.669 175.602 174.900 0.054 0.000 1.181 199 G CA 0.524 45.673 45.100 0.082 0.000 0.803 199 G HN 0.454 nan 8.290 nan 0.000 0.529 206 Y N 1.530 121.903 120.300 0.122 0.000 2.338 206 Y HA 0.709 5.278 4.550 0.032 0.000 0.328 206 Y C 0.003 176.077 175.900 0.290 0.000 0.965 206 Y CA -1.225 57.008 58.100 0.222 0.000 1.208 206 Y CB 1.430 40.002 38.460 0.187 0.000 1.132 206 Y HN 0.664 nan 8.280 nan 0.000 0.469 207 I N 4.168 124.973 120.570 0.392 0.000 2.389 207 I HA 0.343 4.533 4.170 0.033 0.000 0.288 207 I C -0.395 175.728 176.117 0.010 0.000 0.999 207 I CA -0.921 60.492 61.300 0.188 0.000 1.129 207 I CB 1.094 39.139 38.000 0.075 0.000 1.288 207 I HN 0.692 nan 8.210 nan 0.000 0.444 208 c N 3.383 121.756 118.600 -0.379 0.000 2.369 208 c HA 0.537 5.127 4.570 0.033 0.000 0.358 208 c C -0.086 173.715 174.090 -0.482 0.000 1.274 208 c CA -0.818 54.933 56.329 -0.965 0.000 1.935 208 c CB -0.669 40.938 42.510 -1.505 0.000 2.431 208 c HN 0.764 nan 8.230 nan 0.000 0.545 209 N N 2.253 120.694 118.700 -0.431 0.000 2.457 209 N HA 0.555 5.315 4.740 0.033 0.000 0.250 209 N C -0.962 174.402 175.510 -0.243 0.000 0.982 209 N CA -0.383 52.518 53.050 -0.248 0.000 0.941 209 N CB 1.655 40.044 38.487 -0.163 0.000 1.120 209 N HN 0.658 nan 8.380 nan 0.000 0.505 210 V N 2.217 122.009 119.914 -0.203 0.000 2.417 210 V HA 0.420 4.560 4.120 0.033 0.000 0.291 210 V C -0.359 175.657 176.094 -0.130 0.000 1.024 210 V CA -0.774 61.415 62.300 -0.186 0.000 0.861 210 V CB 1.394 33.090 31.823 -0.211 0.000 0.985 210 V HN 0.641 nan 8.190 nan 0.000 0.436 211 N N 2.437 121.073 118.700 -0.107 0.000 2.354 211 N HA 0.338 5.098 4.740 0.033 0.000 0.287 211 N C -1.034 174.462 175.510 -0.024 0.000 1.016 211 N CA -0.458 52.555 53.050 -0.062 0.000 0.871 211 N CB 1.318 39.770 38.487 -0.058 0.000 1.299 211 N HN 0.832 nan 8.380 nan 0.000 0.482 212 H N 3.921 122.919 119.070 -0.119 0.000 2.675 212 H HA 0.222 4.798 4.556 0.033 0.000 0.258 212 H C 0.347 175.639 175.328 -0.060 0.000 1.271 212 H CA -0.270 55.713 56.048 -0.109 0.000 1.462 212 H CB 0.753 30.444 29.762 -0.119 0.000 1.467 212 H HN 0.572 nan 8.280 nan 0.000 0.501 213 K N 2.520 122.771 120.400 -0.248 0.000 2.059 213 K HA -0.132 4.208 4.320 0.033 0.000 0.212 213 K C -0.996 175.440 176.600 -0.272 0.000 1.050 213 K CA 1.601 57.763 56.287 -0.208 0.000 0.927 213 K CB -0.760 31.651 32.500 -0.147 0.000 0.714 213 K HN 0.450 nan 8.250 nan 0.000 0.447 214 P HA -0.137 nan 4.420 nan 0.000 0.218 214 P C 1.065 178.265 177.300 -0.165 0.000 1.148 214 P CA 1.510 64.420 63.100 -0.317 0.000 0.822 214 P CB 0.062 31.537 31.700 -0.374 0.000 0.784 215 S N -3.225 112.393 115.700 -0.136 0.000 2.554 215 S HA 0.170 4.660 4.470 0.033 0.000 0.226 215 S C 0.596 175.226 174.600 0.049 0.000 0.980 215 S CA -0.294 57.959 58.200 0.087 0.000 0.939 215 S CB -1.088 62.295 63.200 0.304 0.000 0.832 215 S HN -0.059 nan 8.310 nan 0.000 0.486 216 N N 1.289 119.980 118.700 -0.014 0.000 2.727 216 N HA -0.129 4.630 4.740 0.033 0.000 0.249 216 N C -1.124 174.394 175.510 0.014 0.000 1.048 216 N CA 1.209 54.253 53.050 -0.010 0.000 0.714 216 N CB -1.663 36.819 38.487 -0.010 0.000 0.959 216 N HN 0.503 nan 8.380 nan 0.000 0.544 217 T N 0.927 115.507 114.554 0.044 0.000 2.733 217 T HA 0.269 4.638 4.350 0.033 0.000 0.294 217 T C 0.287 174.986 174.700 -0.000 0.000 0.956 217 T CA -0.360 61.760 62.100 0.034 0.000 0.987 217 T CB 1.189 70.094 68.868 0.061 0.000 0.920 217 T HN 0.015 nan 8.240 nan 0.000 0.470 218 K N 3.013 123.400 120.400 -0.022 0.000 2.307 218 K HA 0.617 4.957 4.320 0.033 0.000 0.263 218 K C -1.167 175.402 176.600 -0.053 0.000 0.973 218 K CA -0.648 55.614 56.287 -0.041 0.000 0.846 218 K CB 1.841 34.319 32.500 -0.036 0.000 1.100 218 K HN 0.309 nan 8.250 nan 0.000 0.438 219 V N 3.133 123.001 119.914 -0.078 0.000 2.588 219 V HA 0.226 4.365 4.120 0.033 0.000 0.304 219 V C -0.924 175.111 176.094 -0.098 0.000 1.042 219 V CA -0.970 61.279 62.300 -0.085 0.000 0.877 219 V CB 2.017 33.776 31.823 -0.107 0.000 0.996 219 V HN 0.668 nan 8.190 nan 0.000 0.425 220 D N 3.779 124.134 120.400 -0.075 0.000 2.414 220 D HA 0.395 5.055 4.640 0.033 0.000 0.232 220 D C -0.341 175.925 176.300 -0.056 0.000 1.070 220 D CA -0.459 53.495 54.000 -0.075 0.000 0.839 220 D CB 2.006 42.776 40.800 -0.049 0.000 1.079 220 D HN 0.350 nan 8.370 nan 0.000 0.521 221 K N 1.779 122.135 120.400 -0.073 0.000 2.339 221 K HA 0.221 4.561 4.320 0.033 0.000 0.264 221 K C -0.404 176.213 176.600 0.029 0.000 0.986 221 K CA -0.731 55.543 56.287 -0.023 0.000 0.866 221 K CB 1.100 33.582 32.500 -0.031 0.000 1.103 221 K HN 0.033 nan 8.250 nan 0.000 0.441 222 K N 3.544 123.983 120.400 0.064 0.000 2.339 222 K HA 0.212 4.551 4.320 0.033 0.000 0.286 222 K C -0.653 176.039 176.600 0.153 0.000 1.050 222 K CA -0.476 55.880 56.287 0.114 0.000 0.956 222 K CB 0.578 33.131 32.500 0.088 0.000 0.990 222 K HN 0.382 nan 8.250 nan 0.000 0.475 227 P HA 0.053 nan 4.420 nan 0.000 0.260 227 P C -0.679 176.649 177.300 0.045 0.000 1.185 227 P CA 0.782 63.914 63.100 0.054 0.000 0.763 227 P CB 0.474 32.209 31.700 0.060 0.000 0.776 228 K N 0.000 120.420 120.400 0.034 0.000 2.780 228 K HA 0.000 4.340 4.320 0.033 0.000 0.191 228 K CA 0.000 56.304 56.287 0.029 0.000 0.838 228 K CB 0.000 32.520 32.500 0.034 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543