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 3gi8_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLQPGAE LVKPGASVKL ScKASGYTFT SYWMYWVKQR PGQGLEWIGE DATA SEQUENCE IDPSDSYTNY NQNFKGKATL TVDKSSSTAF MQLSSLTSQD SAVYFcARSP DATA SEQUENCE HYYGTTYNYP MDYWGQGTSV TVSSAKTTPP SVYPLAPGCX XXTGSSVTLG DATA SEQUENCE cLVKGYFPES VTVTWNSGSL SSSVHTFPAL LQSGLYTMSS SVTVPSSTWP DATA SEQUENCE SQTVTcSVAH PASSTTVDKK LEP 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 0.000 175.938 176.000 -0.104 0.000 1.003 1 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 1 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 2 V N 4.676 124.454 119.914 -0.226 0.000 2.470 2 V HA 0.444 4.564 4.120 -0.000 0.000 0.276 2 V C -0.234 175.710 176.094 -0.250 0.000 1.040 2 V CA 0.690 62.785 62.300 -0.342 0.000 1.008 2 V CB 0.681 31.988 31.823 -0.860 0.000 0.990 2 V HN 0.430 nan 8.190 nan 0.000 0.477 3 Q N 5.306 125.052 119.800 -0.091 0.000 2.462 3 Q HA 0.775 5.115 4.340 -0.000 0.000 0.285 3 Q C -1.894 174.124 176.000 0.030 0.000 1.035 3 Q CA -1.085 54.711 55.803 -0.012 0.000 0.799 3 Q CB 2.576 31.318 28.738 0.006 0.000 1.452 3 Q HN 0.524 nan 8.270 nan 0.000 0.404 4 L N 2.035 123.287 121.223 0.048 0.000 2.372 4 L HA 0.507 4.846 4.340 -0.000 0.000 0.274 4 L C -0.955 175.932 176.870 0.029 0.000 0.988 4 L CA -0.713 54.149 54.840 0.037 0.000 0.833 4 L CB 1.905 43.985 42.059 0.034 0.000 1.236 4 L HN 0.571 nan 8.230 nan 0.000 0.410 5 L N 4.080 125.304 121.223 0.002 0.000 2.255 5 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 5 L C -0.501 176.379 176.870 0.017 0.000 1.046 5 L CA -0.095 54.751 54.840 0.009 0.000 0.816 5 L CB 1.111 43.165 42.059 -0.008 0.000 1.197 5 L HN 0.665 nan 8.230 nan 0.000 0.427 6 Q N 5.347 125.174 119.800 0.045 0.000 2.342 6 Q HA 0.472 4.812 4.340 -0.000 0.000 0.267 6 Q C -2.293 173.744 176.000 0.062 0.000 1.038 6 Q CA -1.952 53.892 55.803 0.069 0.000 0.832 6 Q CB 1.958 30.752 28.738 0.093 0.000 1.323 6 Q HN 0.430 nan 8.270 nan 0.000 0.448 7 P HA -0.031 nan 4.420 nan 0.000 0.269 7 P C 0.441 177.766 177.300 0.041 0.000 1.209 7 P CA 0.099 63.228 63.100 0.048 0.000 0.776 7 P CB 0.645 32.377 31.700 0.055 0.000 0.876 8 G N 1.361 110.173 108.800 0.019 0.000 2.484 8 G HA2 0.122 4.082 3.960 -0.000 0.000 0.215 8 G HA3 0.122 4.082 3.960 -0.000 0.000 0.215 8 G C 0.235 175.136 174.900 0.003 0.000 1.219 8 G CA 1.011 46.115 45.100 0.007 0.000 0.791 8 G HN 0.789 nan 8.290 nan 0.000 0.550 9 A N -1.344 121.473 122.820 -0.005 0.000 2.469 9 A HA 0.764 5.084 4.320 -0.000 0.000 0.299 9 A C -1.162 176.423 177.584 0.002 0.000 1.098 9 A CA -0.548 51.484 52.037 -0.008 0.000 0.737 9 A CB 1.821 20.797 19.000 -0.040 0.000 1.312 9 A HN 0.127 nan 8.150 nan 0.000 0.414 10 E N 0.536 120.744 120.200 0.013 0.000 2.278 10 E HA 0.371 4.721 4.350 -0.000 0.000 0.272 10 E C -2.031 174.584 176.600 0.024 0.000 0.890 10 E CA -0.597 55.815 56.400 0.020 0.000 0.770 10 E CB 2.186 31.907 29.700 0.034 0.000 1.212 10 E HN 0.501 nan 8.360 nan 0.000 0.415 11 L N 4.207 125.444 121.223 0.023 0.000 2.287 11 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 11 L C -1.020 175.889 176.870 0.065 0.000 1.022 11 L CA -0.716 54.153 54.840 0.049 0.000 0.814 11 L CB 1.287 43.377 42.059 0.052 0.000 1.217 11 L HN 0.294 nan 8.230 nan 0.000 0.420 12 V N 1.901 121.862 119.914 0.078 0.000 2.841 12 V HA 0.596 4.715 4.120 -0.000 0.000 0.310 12 V C -0.298 175.841 176.094 0.076 0.000 1.090 12 V CA -1.165 61.172 62.300 0.063 0.000 0.930 12 V CB 1.556 33.402 31.823 0.038 0.000 1.014 12 V HN 0.671 nan 8.190 nan 0.000 0.425 13 K N 2.561 122.997 120.400 0.060 0.000 2.295 13 K HA 0.374 4.694 4.320 -0.000 0.000 0.270 13 K C -2.551 174.074 176.600 0.042 0.000 1.011 13 K CA -1.342 54.977 56.287 0.054 0.000 0.953 13 K CB 0.509 33.032 32.500 0.038 0.000 0.956 13 K HN 0.487 nan 8.250 nan 0.000 0.477 14 P HA -0.072 nan 4.420 nan 0.000 0.265 14 P C 0.638 177.948 177.300 0.016 0.000 1.193 14 P CA 0.791 63.909 63.100 0.030 0.000 0.765 14 P CB 0.506 32.221 31.700 0.025 0.000 0.823 15 G N 1.174 109.980 108.800 0.011 0.000 2.253 15 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.251 15 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.251 15 G C 0.502 175.400 174.900 -0.004 0.000 0.998 15 G CA 0.137 45.238 45.100 0.001 0.000 0.621 15 G HN 0.858 nan 8.290 nan 0.000 0.524 16 A N -0.206 122.614 122.820 0.000 0.000 2.249 16 A HA 0.854 5.174 4.320 -0.000 0.000 0.281 16 A C 0.634 178.208 177.584 -0.016 0.000 1.127 16 A CA 0.869 52.903 52.037 -0.006 0.000 0.833 16 A CB 0.798 19.799 19.000 0.001 0.000 1.140 16 A HN 1.014 nan 8.150 nan 0.000 0.502 17 S N -1.737 113.947 115.700 -0.026 0.000 2.578 17 S HA 0.624 5.094 4.470 -0.000 0.000 0.301 17 S C -0.961 173.612 174.600 -0.046 0.000 1.091 17 S CA -0.480 57.694 58.200 -0.043 0.000 1.032 17 S CB 1.630 64.799 63.200 -0.052 0.000 1.064 17 S HN 1.011 nan 8.310 nan 0.000 0.508 18 V N 2.238 122.111 119.914 -0.068 0.000 2.789 18 V HA 0.571 4.691 4.120 -0.000 0.000 0.311 18 V C -1.196 174.843 176.094 -0.093 0.000 1.073 18 V CA -0.736 61.524 62.300 -0.067 0.000 0.921 18 V CB 1.954 33.743 31.823 -0.057 0.000 1.009 18 V HN 0.820 nan 8.190 nan 0.000 0.426 19 K N 6.240 126.602 120.400 -0.063 0.000 2.316 19 K HA 0.581 4.901 4.320 -0.000 0.000 0.267 19 K C -1.199 175.417 176.600 0.027 0.000 1.025 19 K CA -0.537 55.720 56.287 -0.050 0.000 0.896 19 K CB 0.954 33.414 32.500 -0.067 0.000 1.124 19 K HN 0.660 nan 8.250 nan 0.000 0.451 20 L N 3.087 124.306 121.223 -0.007 0.000 2.312 20 L HA 0.313 4.653 4.340 -0.000 0.000 0.281 20 L C 0.351 177.377 176.870 0.260 0.000 1.070 20 L CA -0.589 54.302 54.840 0.086 0.000 0.805 20 L CB 1.540 43.605 42.059 0.011 0.000 1.174 20 L HN 0.633 nan 8.230 nan 0.000 0.434 21 S N 1.354 117.234 115.700 0.299 0.000 2.549 21 S HA 0.538 5.008 4.470 -0.000 0.000 0.297 21 S C -0.656 174.049 174.600 0.174 0.000 1.115 21 S CA -0.793 57.527 58.200 0.199 0.000 1.059 21 S CB 1.821 65.127 63.200 0.178 0.000 1.046 21 S HN 0.713 nan 8.310 nan 0.000 0.506 22 c N 4.131 122.746 118.600 0.026 0.000 2.654 22 c HA 0.546 5.116 4.570 -0.000 0.000 0.315 22 c C -0.307 173.692 174.090 -0.150 0.000 1.054 22 c CA -0.616 55.692 56.329 -0.035 0.000 1.419 22 c CB -0.599 41.835 42.510 -0.128 0.000 1.889 22 c HN 1.071 nan 8.230 nan 0.000 0.447 23 K N 3.990 124.306 120.400 -0.141 0.000 2.297 23 K HA 0.652 4.971 4.320 -0.000 0.000 0.286 23 K C -0.021 176.487 176.600 -0.153 0.000 1.053 23 K CA 0.034 56.203 56.287 -0.197 0.000 0.940 23 K CB 0.948 33.365 32.500 -0.137 0.000 1.019 23 K HN 0.825 nan 8.250 nan 0.000 0.475 24 A N 2.827 125.503 122.820 -0.239 0.000 2.317 24 A HA 0.556 4.876 4.320 -0.000 0.000 0.327 24 A C -0.811 176.661 177.584 -0.187 0.000 1.178 24 A CA -0.560 51.401 52.037 -0.126 0.000 0.817 24 A CB 1.079 20.055 19.000 -0.040 0.000 1.189 24 A HN 0.776 nan 8.150 nan 0.000 0.489 25 S N 0.547 116.195 115.700 -0.085 0.000 2.579 25 S HA 0.751 5.221 4.470 -0.000 0.000 0.272 25 S C 0.453 175.044 174.600 -0.016 0.000 1.141 25 S CA 0.254 58.397 58.200 -0.095 0.000 0.843 25 S CB 1.267 64.422 63.200 -0.074 0.000 1.122 25 S HN 2.625 nan 8.310 nan 0.000 0.468 26 G N 0.153 108.931 108.800 -0.038 0.000 2.217 26 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.246 26 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.246 26 G C -0.252 174.680 174.900 0.053 0.000 0.990 26 G CA 0.808 45.902 45.100 -0.009 0.000 0.627 26 G HN 2.120 nan 8.290 nan 0.000 0.522 27 Y N -0.717 119.503 120.300 -0.134 0.000 2.655 27 Y HA 0.714 5.264 4.550 -0.000 0.000 0.336 27 Y C 0.045 175.935 175.900 -0.018 0.000 1.154 27 Y CA -0.833 57.197 58.100 -0.117 0.000 1.055 27 Y CB 0.477 38.764 38.460 -0.288 0.000 1.295 27 Y HN 0.601 nan 8.280 nan 0.000 0.465 28 T N 0.163 114.726 114.554 0.014 0.000 2.727 28 T HA 0.136 4.485 4.350 -0.000 0.000 0.295 28 T C 0.497 175.153 174.700 -0.074 0.000 0.915 28 T CA -0.384 61.699 62.100 -0.028 0.000 1.066 28 T CB -0.075 68.843 68.868 0.083 0.000 0.891 28 T HN 0.689 nan 8.240 nan 0.000 0.516 29 F N 4.079 123.776 119.950 -0.422 0.000 2.154 29 F HA -0.154 4.372 4.527 -0.000 0.000 0.301 29 F C 2.415 178.224 175.800 0.015 0.000 1.087 29 F CA 2.262 60.048 58.000 -0.356 0.000 1.274 29 F CB -0.721 38.114 39.000 -0.276 0.000 1.009 29 F HN 0.732 nan 8.300 nan 0.000 0.485 30 T N -3.832 110.697 114.554 -0.042 0.000 3.088 30 T HA 0.004 4.354 4.350 -0.000 0.000 0.259 30 T C 1.945 176.638 174.700 -0.011 0.000 1.122 30 T CA 0.962 63.008 62.100 -0.090 0.000 1.095 30 T CB -0.375 68.486 68.868 -0.012 0.000 0.930 30 T HN 0.176 nan 8.240 nan 0.000 0.508 31 S N 0.136 115.900 115.700 0.107 0.000 2.527 31 S HA 0.276 4.745 4.470 -0.000 0.000 0.222 31 S C -0.467 174.116 174.600 -0.029 0.000 0.985 31 S CA -0.114 58.127 58.200 0.069 0.000 0.921 31 S CB -0.154 63.099 63.200 0.088 0.000 0.772 31 S HN 0.607 nan 8.310 nan 0.000 0.529 32 Y N -1.046 119.284 120.300 0.051 0.000 2.524 32 Y HA 0.441 4.991 4.550 -0.000 0.000 0.344 32 Y C -0.228 175.668 175.900 -0.007 0.000 1.012 32 Y CA -2.134 55.989 58.100 0.039 0.000 1.068 32 Y CB 0.493 38.997 38.460 0.073 0.000 1.249 32 Y HN 0.112 nan 8.280 nan 0.000 0.468 33 W N 2.335 123.712 121.300 0.129 0.000 2.123 33 W HA 0.301 4.961 4.660 -0.000 0.000 0.351 33 W C -0.026 176.490 176.519 -0.004 0.000 1.292 33 W CA -0.217 57.164 57.345 0.060 0.000 1.263 33 W CB 0.373 29.834 29.460 0.002 0.000 1.165 33 W HN 0.252 nan 8.180 nan 0.000 0.590 34 M N 3.389 123.225 119.600 0.394 0.000 2.125 34 M HA 0.335 4.815 4.480 -0.000 0.000 0.321 34 M C -1.661 174.878 176.300 0.399 0.000 0.983 34 M CA -0.732 54.704 55.300 0.226 0.000 0.934 34 M CB 0.433 33.144 32.600 0.184 0.000 1.542 34 M HN 0.230 nan 8.290 nan 0.000 0.424 35 Y N 2.711 122.990 120.300 -0.035 0.000 2.453 35 Y HA 0.606 5.156 4.550 -0.000 0.000 0.326 35 Y C -0.981 174.762 175.900 -0.261 0.000 1.186 35 Y CA -1.309 56.766 58.100 -0.042 0.000 1.200 35 Y CB 1.015 39.505 38.460 0.050 0.000 1.247 35 Y HN 0.684 nan 8.280 nan 0.000 0.482 36 W N 0.343 121.589 121.300 -0.089 0.000 2.819 36 W HA 0.718 5.378 4.660 -0.000 0.000 0.337 36 W C -1.335 175.114 176.519 -0.116 0.000 1.077 36 W CA -0.699 56.600 57.345 -0.078 0.000 1.226 36 W CB 1.746 31.149 29.460 -0.096 0.000 1.419 36 W HN 0.053 nan 8.180 nan 0.000 0.502 37 V N 2.717 122.809 119.914 0.297 0.000 2.709 37 V HA 0.429 4.549 4.120 -0.000 0.000 0.308 37 V C -0.510 175.805 176.094 0.367 0.000 1.062 37 V CA -1.562 60.925 62.300 0.312 0.000 0.901 37 V CB 1.824 33.905 31.823 0.431 0.000 1.003 37 V HN 0.427 nan 8.190 nan 0.000 0.425 38 K N 3.483 124.011 120.400 0.212 0.000 2.206 38 K HA 0.643 4.963 4.320 -0.000 0.000 0.264 38 K C -0.853 175.810 176.600 0.106 0.000 0.967 38 K CA -0.525 55.788 56.287 0.044 0.000 0.844 38 K CB 1.554 34.087 32.500 0.054 0.000 1.099 38 K HN 0.784 nan 8.250 nan 0.000 0.441 39 Q N 4.230 124.029 119.800 -0.002 0.000 2.274 39 Q HA 0.270 4.609 4.340 -0.000 0.000 0.268 39 Q C -1.090 174.896 176.000 -0.024 0.000 1.015 39 Q CA -0.936 54.915 55.803 0.080 0.000 0.775 39 Q CB 1.219 30.113 28.738 0.260 0.000 1.256 39 Q HN 0.522 nan 8.270 nan 0.000 0.442 40 R N 3.380 123.890 120.500 0.016 0.000 2.490 40 R HA 0.360 4.700 4.340 -0.000 0.000 0.278 40 R C -2.396 173.924 176.300 0.032 0.000 1.069 40 R CA -1.880 54.228 56.100 0.014 0.000 1.080 40 R CB 0.141 30.464 30.300 0.039 0.000 1.030 40 R HN 0.516 nan 8.270 nan 0.000 0.491 41 P HA -0.016 nan 4.420 nan 0.000 0.262 41 P C 0.591 177.919 177.300 0.046 0.000 1.182 41 P CA 0.830 63.955 63.100 0.041 0.000 0.761 41 P CB 0.364 32.093 31.700 0.048 0.000 0.795 42 G N 1.673 110.501 108.800 0.045 0.000 2.155 42 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 42 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 42 G C 0.145 175.070 174.900 0.041 0.000 0.983 42 G CA 0.262 45.387 45.100 0.041 0.000 0.676 42 G HN 0.566 nan 8.290 nan 0.000 0.528 43 Q N -1.405 118.424 119.800 0.048 0.000 3.156 43 Q HA 0.679 5.019 4.340 -0.000 0.000 0.301 43 Q C 1.111 177.147 176.000 0.059 0.000 1.026 43 Q CA -0.437 55.397 55.803 0.051 0.000 0.827 43 Q CB 0.679 29.449 28.738 0.054 0.000 1.490 43 Q HN 0.433 nan 8.270 nan 0.000 0.492 44 G N -0.263 108.578 108.800 0.067 0.000 2.494 44 G HA2 0.546 4.506 3.960 -0.000 0.000 0.270 44 G HA3 0.546 4.506 3.960 -0.000 0.000 0.270 44 G C -1.044 173.923 174.900 0.111 0.000 1.423 44 G CA -0.532 44.614 45.100 0.077 0.000 1.055 44 G HN 0.316 nan 8.290 nan 0.000 0.536 45 L N -0.334 120.967 121.223 0.130 0.000 2.341 45 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 45 L C -0.354 176.643 176.870 0.212 0.000 1.005 45 L CA -0.405 54.549 54.840 0.189 0.000 0.818 45 L CB 2.259 44.438 42.059 0.200 0.000 1.259 45 L HN 0.458 nan 8.230 nan 0.000 0.418 46 E N 1.637 121.981 120.200 0.240 0.000 2.187 46 E HA 0.179 4.528 4.350 -0.000 0.000 0.268 46 E C -1.631 175.121 176.600 0.252 0.000 0.896 46 E CA -0.723 55.836 56.400 0.265 0.000 0.766 46 E CB 2.183 32.075 29.700 0.320 0.000 1.142 46 E HN 0.439 nan 8.360 nan 0.000 0.408 47 W N 5.581 126.921 121.300 0.068 0.000 2.345 47 W HA 0.242 4.902 4.660 -0.000 0.000 0.308 47 W C -0.102 176.359 176.519 -0.097 0.000 1.273 47 W CA -0.117 57.217 57.345 -0.018 0.000 1.243 47 W CB 0.331 29.751 29.460 -0.067 0.000 1.260 47 W HN 0.645 nan 8.180 nan 0.000 0.509 48 I N 4.898 125.042 120.570 -0.710 0.000 2.339 48 I HA 0.283 4.453 4.170 -0.000 0.000 0.245 48 I C 1.515 177.000 176.117 -1.053 0.000 1.096 48 I CA 1.083 61.835 61.300 -0.914 0.000 1.408 48 I CB -0.521 37.002 38.000 -0.793 0.000 1.092 48 I HN 0.569 nan 8.210 nan 0.000 0.423 49 G N 0.516 108.365 108.800 -1.585 0.000 2.320 49 G HA2 0.383 4.343 3.960 -0.000 0.000 0.296 49 G HA3 0.383 4.343 3.960 -0.000 0.000 0.296 49 G C -1.893 172.401 174.900 -1.010 0.000 1.306 49 G CA -0.640 43.519 45.100 -1.569 0.000 0.836 49 G HN 0.202 nan 8.290 nan 0.000 0.517 50 E N -1.097 118.773 120.200 -0.550 0.000 2.314 50 E HA 0.729 5.078 4.350 -0.000 0.000 0.272 50 E C -1.518 175.127 176.600 0.075 0.000 0.884 50 E CA -0.987 55.363 56.400 -0.083 0.000 0.753 50 E CB 3.025 32.579 29.700 -0.242 0.000 1.213 50 E HN 0.620 nan 8.360 nan 0.000 0.432 51 I N 1.653 122.452 120.570 0.382 0.000 2.509 51 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 51 I C -1.363 175.100 176.117 0.575 0.000 1.020 51 I CA -0.812 60.721 61.300 0.388 0.000 1.088 51 I CB 1.802 39.957 38.000 0.259 0.000 1.267 51 I HN 0.600 nan 8.210 nan 0.000 0.430 52 D N 8.974 129.660 120.400 0.476 0.000 2.428 52 D HA 0.320 4.960 4.640 -0.000 0.000 0.221 52 D C -2.003 174.367 176.300 0.116 0.000 1.123 52 D CA -2.335 51.763 54.000 0.162 0.000 0.869 52 D CB 1.724 42.563 40.800 0.064 0.000 1.032 52 D HN 0.244 nan 8.370 nan 0.000 0.506 53 P HA -0.081 nan 4.420 nan 0.000 0.234 53 P C 1.178 178.486 177.300 0.014 0.000 1.167 53 P CA 0.628 63.693 63.100 -0.059 0.000 0.763 53 P CB 0.219 31.582 31.700 -0.563 0.000 0.835 54 S N -0.078 115.628 115.700 0.010 0.000 2.377 54 S HA -0.097 4.373 4.470 -0.000 0.000 0.223 54 S C 1.417 176.047 174.600 0.050 0.000 1.030 54 S CA 1.276 59.485 58.200 0.016 0.000 0.970 54 S CB -0.822 62.360 63.200 -0.030 0.000 0.830 54 S HN 0.184 nan 8.310 nan 0.000 0.473 55 D N -0.830 119.622 120.400 0.086 0.000 2.500 55 D HA 0.269 4.909 4.640 -0.000 0.000 0.217 55 D C 0.240 176.634 176.300 0.156 0.000 1.159 55 D CA 0.353 54.419 54.000 0.110 0.000 0.828 55 D CB -0.217 40.647 40.800 0.106 0.000 1.039 55 D HN 0.192 nan 8.370 nan 0.000 0.512 56 S N -0.451 115.351 115.700 0.170 0.000 3.445 56 S HA -0.277 4.193 4.470 -0.000 0.000 0.319 56 S C -0.029 174.695 174.600 0.207 0.000 1.209 56 S CA 0.277 58.587 58.200 0.182 0.000 0.934 56 S CB -2.516 60.777 63.200 0.154 0.000 0.999 56 S HN 0.696 nan 8.310 nan 0.000 0.582 57 Y N 2.933 123.317 120.300 0.139 0.000 2.620 57 Y HA 0.377 4.927 4.550 -0.000 0.000 0.330 57 Y C 0.642 176.652 175.900 0.184 0.000 1.186 57 Y CA 0.912 59.110 58.100 0.164 0.000 1.467 57 Y CB 0.554 39.128 38.460 0.190 0.000 1.262 57 Y HN 0.302 nan 8.280 nan 0.000 0.550 58 T N 4.273 118.459 114.554 -0.614 0.000 2.893 58 T HA 0.419 4.769 4.350 -0.000 0.000 0.291 58 T C -1.166 173.043 174.700 -0.819 0.000 1.028 58 T CA -1.141 60.606 62.100 -0.588 0.000 0.995 58 T CB 1.663 70.284 68.868 -0.412 0.000 1.051 58 T HN 0.723 nan 8.240 nan 0.000 0.470 59 N N 1.329 119.629 118.700 -0.667 0.000 2.371 59 N HA 0.354 5.094 4.740 -0.000 0.000 0.291 59 N C -1.980 173.250 175.510 -0.467 0.000 1.053 59 N CA -0.433 52.386 53.050 -0.384 0.000 0.870 59 N CB 1.737 40.163 38.487 -0.101 0.000 1.503 59 N HN 0.682 nan 8.380 nan 0.000 0.485 60 Y N 0.835 121.084 120.300 -0.086 0.000 2.446 60 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 60 Y C 0.903 176.800 175.900 -0.006 0.000 1.055 60 Y CA -0.875 57.140 58.100 -0.142 0.000 1.101 60 Y CB 0.991 39.403 38.460 -0.080 0.000 1.221 60 Y HN 0.461 nan 8.280 nan 0.000 0.460 61 N N 2.173 120.950 118.700 0.129 0.000 2.468 61 N HA -0.070 4.670 4.740 -0.000 0.000 0.265 61 N C 0.997 176.681 175.510 0.288 0.000 1.199 61 N CA 0.498 53.727 53.050 0.299 0.000 0.928 61 N CB 0.944 39.649 38.487 0.363 0.000 1.059 61 N HN 0.877 nan 8.380 nan 0.000 0.467 62 Q N 3.137 123.063 119.800 0.211 0.000 2.156 62 Q HA -0.243 4.097 4.340 -0.000 0.000 0.211 62 Q C 0.351 176.394 176.000 0.071 0.000 0.995 62 Q CA 1.673 57.550 55.803 0.124 0.000 0.877 62 Q CB 0.054 28.847 28.738 0.091 0.000 0.920 62 Q HN 0.608 nan 8.270 nan 0.000 0.416 63 N N -0.798 117.940 118.700 0.063 0.000 2.571 63 N HA -0.077 4.663 4.740 -0.000 0.000 0.189 63 N C -0.121 175.134 175.510 -0.425 0.000 1.154 63 N CA 0.795 53.749 53.050 -0.160 0.000 0.907 63 N CB 0.162 38.519 38.487 -0.216 0.000 0.977 63 N HN 0.281 nan 8.380 nan 0.000 0.449 64 F N -0.395 119.549 119.950 -0.009 0.000 2.838 64 F HA 0.224 4.751 4.527 -0.000 0.000 0.329 64 F C 1.817 177.519 175.800 -0.164 0.000 1.116 64 F CA -0.218 57.750 58.000 -0.054 0.000 1.155 64 F CB -0.000 38.987 39.000 -0.021 0.000 1.106 64 F HN -0.126 nan 8.300 nan 0.000 0.538 65 K N 0.821 121.202 120.400 -0.032 0.000 2.574 65 K HA 0.290 4.610 4.320 -0.000 0.000 0.193 65 K C 1.735 178.205 176.600 -0.217 0.000 1.035 65 K CA 1.237 57.418 56.287 -0.178 0.000 0.982 65 K CB -1.118 31.340 32.500 -0.071 0.000 0.795 65 K HN 0.441 nan 8.250 nan 0.000 0.491 66 G N -0.942 107.764 108.800 -0.156 0.000 3.215 66 G HA2 0.131 4.091 3.960 -0.000 0.000 0.236 66 G HA3 0.131 4.091 3.960 -0.000 0.000 0.236 66 G C 1.358 176.189 174.900 -0.116 0.000 1.029 66 G CA 0.585 45.603 45.100 -0.138 0.000 0.909 66 G HN 0.431 nan 8.290 nan 0.000 0.543 67 K N 0.228 120.577 120.400 -0.085 0.000 2.202 67 K HA 0.548 4.867 4.320 -0.000 0.000 0.201 67 K C 0.895 177.463 176.600 -0.053 0.000 1.051 67 K CA 0.822 57.090 56.287 -0.032 0.000 0.977 67 K CB 0.295 32.826 32.500 0.052 0.000 0.792 67 K HN 0.190 nan 8.250 nan 0.000 0.469 68 A N 0.380 123.150 122.820 -0.083 0.000 2.350 68 A HA 0.587 4.907 4.320 -0.000 0.000 0.324 68 A C -1.133 176.330 177.584 -0.202 0.000 1.118 68 A CA -0.623 51.340 52.037 -0.123 0.000 0.783 68 A CB 1.703 20.662 19.000 -0.069 0.000 1.236 68 A HN 0.140 nan 8.150 nan 0.000 0.457 69 T N 2.698 117.188 114.554 -0.107 0.000 2.879 69 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 69 T C -0.701 174.023 174.700 0.039 0.000 0.993 69 T CA -0.234 61.867 62.100 0.002 0.000 0.975 69 T CB 0.772 69.609 68.868 -0.051 0.000 0.981 69 T HN 0.477 nan 8.240 nan 0.000 0.439 70 L N 4.005 125.329 121.223 0.168 0.000 2.282 70 L HA 0.701 5.041 4.340 -0.000 0.000 0.288 70 L C 0.670 177.617 176.870 0.129 0.000 1.033 70 L CA -0.660 54.215 54.840 0.058 0.000 0.807 70 L CB 1.363 43.425 42.059 0.004 0.000 1.209 70 L HN 0.800 nan 8.230 nan 0.000 0.423 71 T N 0.202 114.866 114.554 0.183 0.000 2.887 71 T HA 0.816 5.166 4.350 -0.000 0.000 0.292 71 T C -0.460 174.470 174.700 0.384 0.000 1.087 71 T CA -0.768 61.483 62.100 0.252 0.000 1.009 71 T CB 2.188 71.183 68.868 0.211 0.000 1.203 71 T HN 0.383 nan 8.240 nan 0.000 0.518 72 V N -1.748 118.396 119.914 0.383 0.000 3.078 72 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 72 V C -1.609 174.725 176.094 0.401 0.000 1.138 72 V CA -1.046 61.512 62.300 0.430 0.000 1.007 72 V CB 1.924 34.037 31.823 0.483 0.000 1.045 72 V HN 1.041 nan 8.190 nan 0.000 0.432 73 D N 1.364 121.967 120.400 0.338 0.000 2.461 73 D HA 0.400 5.040 4.640 -0.000 0.000 0.240 73 D C 0.867 177.249 176.300 0.137 0.000 1.094 73 D CA -0.399 53.749 54.000 0.246 0.000 0.868 73 D CB 1.607 42.582 40.800 0.292 0.000 1.062 73 D HN 0.605 nan 8.370 nan 0.000 0.530 74 K N 1.138 121.651 120.400 0.188 0.000 2.020 74 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 74 K C 1.784 178.427 176.600 0.072 0.000 1.050 74 K CA 1.040 57.438 56.287 0.187 0.000 0.929 74 K CB -0.154 32.441 32.500 0.159 0.000 0.714 74 K HN 0.345 nan 8.250 nan 0.000 0.443 75 S N 0.852 116.582 115.700 0.049 0.000 2.387 75 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 75 S C 1.772 176.354 174.600 -0.029 0.000 1.035 75 S CA 2.086 60.295 58.200 0.014 0.000 1.014 75 S CB -0.133 63.081 63.200 0.022 0.000 0.836 75 S HN 0.439 nan 8.310 nan 0.000 0.466 76 S N -0.764 114.903 115.700 -0.055 0.000 2.554 76 S HA 0.348 4.818 4.470 -0.000 0.000 0.226 76 S C 0.478 174.917 174.600 -0.267 0.000 0.980 76 S CA 0.549 58.683 58.200 -0.111 0.000 0.939 76 S CB 0.004 63.174 63.200 -0.051 0.000 0.832 76 S HN 0.403 nan 8.310 nan 0.000 0.486 77 S N 1.039 116.500 115.700 -0.398 0.000 3.614 77 S HA -0.124 4.346 4.470 -0.000 0.000 0.360 77 S C 0.015 173.815 174.600 -1.334 0.000 1.023 77 S CA 1.036 58.660 58.200 -0.961 0.000 1.114 77 S CB -2.329 60.510 63.200 -0.601 0.000 0.907 77 S HN 0.823 nan 8.310 nan 0.000 0.470 78 T N 1.212 115.202 114.554 -0.941 0.000 2.856 78 T HA 0.754 5.104 4.350 -0.000 0.000 0.283 78 T C 0.015 174.376 174.700 -0.565 0.000 1.008 78 T CA -0.046 61.618 62.100 -0.726 0.000 0.997 78 T CB 1.984 70.505 68.868 -0.579 0.000 0.992 78 T HN 0.549 nan 8.240 nan 0.000 0.454 79 A N 2.492 125.103 122.820 -0.349 0.000 2.330 79 A HA 0.869 5.189 4.320 -0.000 0.000 0.327 79 A C -1.204 176.307 177.584 -0.122 0.000 1.155 79 A CA -0.684 51.393 52.037 0.068 0.000 0.803 79 A CB 0.475 19.766 19.000 0.485 0.000 1.208 79 A HN 0.701 nan 8.150 nan 0.000 0.477 80 F N 0.900 121.043 119.950 0.320 0.000 2.532 80 F HA 0.645 5.172 4.527 -0.000 0.000 0.321 80 F C 0.108 175.774 175.800 -0.222 0.000 1.089 80 F CA -0.558 57.499 58.000 0.096 0.000 0.926 80 F CB 2.355 41.374 39.000 0.031 0.000 1.168 80 F HN 0.556 nan 8.300 nan 0.000 0.459 81 M N 3.413 122.749 119.600 -0.440 0.000 2.134 81 M HA 0.435 4.915 4.480 -0.000 0.000 0.310 81 M C -1.231 174.838 176.300 -0.385 0.000 0.966 81 M CA -0.780 54.086 55.300 -0.723 0.000 0.922 81 M CB 1.470 33.119 32.600 -1.585 0.000 1.537 81 M HN 0.697 nan 8.290 nan 0.000 0.424 82 Q N 4.877 124.531 119.800 -0.244 0.000 2.294 82 Q HA 0.520 4.859 4.340 -0.000 0.000 0.257 82 Q C -2.053 173.829 176.000 -0.197 0.000 0.955 82 Q CA 0.024 55.721 55.803 -0.177 0.000 0.936 82 Q CB 0.883 29.551 28.738 -0.117 0.000 1.188 82 Q HN 0.867 nan 8.270 nan 0.000 0.420 83 L N 3.251 124.357 121.223 -0.196 0.000 2.305 83 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 83 L C -0.340 176.466 176.870 -0.107 0.000 1.013 83 L CA -0.548 54.189 54.840 -0.172 0.000 0.819 83 L CB 1.935 43.843 42.059 -0.251 0.000 1.227 83 L HN 0.600 nan 8.230 nan 0.000 0.417 84 S N 0.463 116.116 115.700 -0.079 0.000 2.638 84 S HA 0.385 4.855 4.470 -0.000 0.000 0.298 84 S C 0.109 174.686 174.600 -0.038 0.000 1.111 84 S CA -0.575 57.590 58.200 -0.059 0.000 1.027 84 S CB 1.659 64.821 63.200 -0.063 0.000 1.064 84 S HN 0.688 nan 8.310 nan 0.000 0.525 85 S N 0.787 116.469 115.700 -0.030 0.000 3.524 85 S HA -0.154 4.316 4.470 -0.000 0.000 0.377 85 S C -0.144 174.452 174.600 -0.007 0.000 0.949 85 S CA 0.101 58.290 58.200 -0.019 0.000 1.264 85 S CB -1.698 61.487 63.200 -0.024 0.000 0.918 85 S HN 0.560 nan 8.310 nan 0.000 0.517 86 L N 1.886 123.109 121.223 0.000 0.000 2.410 86 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 86 L C 1.269 178.157 176.870 0.030 0.000 1.144 86 L CA 0.085 54.936 54.840 0.019 0.000 0.863 86 L CB 0.537 42.610 42.059 0.023 0.000 1.140 86 L HN 0.584 nan 8.230 nan 0.000 0.463 87 T N -1.856 112.722 114.554 0.040 0.000 2.919 87 T HA 0.228 4.578 4.350 -0.000 0.000 0.282 87 T C 1.142 175.879 174.700 0.062 0.000 1.020 87 T CA -0.122 62.002 62.100 0.040 0.000 0.994 87 T CB 1.565 70.448 68.868 0.027 0.000 1.180 87 T HN 0.565 nan 8.240 nan 0.000 0.566 88 S N -0.514 115.221 115.700 0.057 0.000 2.442 88 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 88 S C 1.866 176.512 174.600 0.077 0.000 1.007 88 S CA 0.989 59.232 58.200 0.071 0.000 0.965 88 S CB -0.723 62.511 63.200 0.058 0.000 0.773 88 S HN 0.704 nan 8.310 nan 0.000 0.504 89 Q N 1.214 121.054 119.800 0.066 0.000 2.488 89 Q HA 0.037 4.377 4.340 -0.000 0.000 0.211 89 Q C 0.621 176.686 176.000 0.107 0.000 0.967 89 Q CA 1.096 56.940 55.803 0.068 0.000 0.926 89 Q CB -0.153 28.609 28.738 0.040 0.000 0.992 89 Q HN 0.580 nan 8.270 nan 0.000 0.506 90 D N -1.180 119.301 120.400 0.135 0.000 2.349 90 D HA 0.064 4.704 4.640 -0.000 0.000 0.214 90 D C -0.390 176.068 176.300 0.264 0.000 1.063 90 D CA 0.151 54.288 54.000 0.228 0.000 0.847 90 D CB 0.339 41.252 40.800 0.189 0.000 0.933 90 D HN -0.044 nan 8.370 nan 0.000 0.513 91 S N 1.042 116.845 115.700 0.170 0.000 2.457 91 S HA 0.482 4.952 4.470 -0.000 0.000 0.294 91 S C 0.266 174.919 174.600 0.089 0.000 1.201 91 S CA -0.320 57.969 58.200 0.150 0.000 1.112 91 S CB 0.695 63.971 63.200 0.126 0.000 1.018 91 S HN 0.320 nan 8.310 nan 0.000 0.511 92 A N 3.266 126.113 122.820 0.045 0.000 2.564 92 A HA 0.677 4.997 4.320 -0.000 0.000 0.291 92 A C -1.103 176.324 177.584 -0.261 0.000 1.102 92 A CA -0.731 51.199 52.037 -0.180 0.000 0.660 92 A CB 0.751 19.502 19.000 -0.415 0.000 1.283 92 A HN 0.467 nan 8.150 nan 0.000 0.430 93 V N 0.909 120.624 119.914 -0.331 0.000 2.465 93 V HA 0.419 4.539 4.120 -0.000 0.000 0.279 93 V C -1.220 174.526 176.094 -0.581 0.000 1.045 93 V CA 0.070 62.149 62.300 -0.368 0.000 0.938 93 V CB 0.544 32.143 31.823 -0.373 0.000 0.986 93 V HN 0.642 nan 8.190 nan 0.000 0.467 94 Y N 4.491 124.667 120.300 -0.207 0.000 2.334 94 Y HA 0.593 5.143 4.550 -0.000 0.000 0.336 94 Y C -0.215 175.634 175.900 -0.085 0.000 0.960 94 Y CA -0.606 57.474 58.100 -0.033 0.000 1.164 94 Y CB 1.160 39.698 38.460 0.131 0.000 1.155 94 Y HN 0.493 nan 8.280 nan 0.000 0.478 95 F N 2.571 122.731 119.950 0.349 0.000 2.399 95 F HA 0.511 5.038 4.527 -0.000 0.000 0.334 95 F C 0.502 176.278 175.800 -0.038 0.000 1.097 95 F CA -1.186 56.949 58.000 0.226 0.000 1.076 95 F CB 0.801 40.041 39.000 0.400 0.000 1.162 95 F HN 0.498 nan 8.300 nan 0.000 0.495 96 c N 1.406 119.849 118.600 -0.261 0.000 2.370 96 c HA 0.981 5.551 4.570 -0.000 0.000 0.354 96 c C -0.210 173.590 174.090 -0.484 0.000 1.218 96 c CA -0.717 55.068 56.329 -0.906 0.000 2.154 96 c CB 0.208 41.873 42.510 -1.410 0.000 2.391 96 c HN 1.094 nan 8.230 nan 0.000 0.540 97 A N 3.025 125.501 122.820 -0.573 0.000 2.517 97 A HA 0.737 5.056 4.320 -0.000 0.000 0.297 97 A C -0.555 176.747 177.584 -0.470 0.000 1.050 97 A CA -0.590 51.059 52.037 -0.648 0.000 0.694 97 A CB 0.961 19.129 19.000 -1.386 0.000 1.277 97 A HN 1.095 nan 8.150 nan 0.000 0.400 98 R N 1.097 121.377 120.500 -0.366 0.000 2.539 98 R HA 0.586 4.926 4.340 -0.000 0.000 0.275 98 R C -0.520 175.577 176.300 -0.338 0.000 1.077 98 R CA 0.236 56.169 56.100 -0.280 0.000 1.097 98 R CB 0.824 30.921 30.300 -0.339 0.000 1.018 98 R HN 0.697 nan 8.270 nan 0.000 0.483 99 S N 4.305 119.846 115.700 -0.265 0.000 2.571 99 S HA 0.455 4.924 4.470 -0.000 0.000 0.284 99 S C -2.672 172.022 174.600 0.158 0.000 1.128 99 S CA -1.729 56.344 58.200 -0.211 0.000 0.970 99 S CB 1.772 64.506 63.200 -0.777 0.000 1.039 99 S HN 0.480 nan 8.310 nan 0.000 0.485 100 P HA 0.108 nan 4.420 nan 0.000 0.266 100 P C -1.167 176.150 177.300 0.028 0.000 1.193 100 P CA 0.407 63.439 63.100 -0.114 0.000 0.770 100 P CB 0.078 31.451 31.700 -0.544 0.000 0.836 101 H N 1.892 120.787 119.070 -0.292 0.000 2.970 101 H HA 0.286 4.842 4.556 -0.000 0.000 0.315 101 H C -1.303 173.948 175.328 -0.129 0.000 0.992 101 H CA -0.770 55.155 56.048 -0.206 0.000 1.363 101 H CB 0.351 29.711 29.762 -0.670 0.000 1.532 101 H HN 0.298 nan 8.280 nan 0.000 0.514 102 Y N 5.597 126.044 120.300 0.244 0.000 2.504 102 Y HA 0.073 4.623 4.550 -0.000 0.000 0.339 102 Y C -0.476 175.538 175.900 0.189 0.000 0.974 102 Y CA -0.912 57.312 58.100 0.206 0.000 1.232 102 Y CB -0.190 38.494 38.460 0.374 0.000 1.108 102 Y HN 0.692 nan 8.280 nan 0.000 0.509 103 Y N 2.913 123.377 120.300 0.273 0.000 2.060 103 Y HA -0.076 4.474 4.550 -0.000 0.000 0.276 103 Y C 2.224 178.160 175.900 0.061 0.000 1.127 103 Y CA 2.157 60.273 58.100 0.027 0.000 1.104 103 Y CB -0.381 37.982 38.460 -0.162 0.000 0.983 103 Y HN 0.708 nan 8.280 nan 0.000 0.483 104 G N -0.619 108.299 108.800 0.198 0.000 3.530 104 G HA2 0.295 4.255 3.960 -0.000 0.000 0.269 104 G HA3 0.295 4.255 3.960 -0.000 0.000 0.269 104 G C -0.142 174.741 174.900 -0.028 0.000 1.314 104 G CA 0.363 45.507 45.100 0.073 0.000 1.441 104 G HN 0.211 nan 8.290 nan 0.000 0.595 105 T N -1.959 112.566 114.554 -0.047 0.000 2.778 105 T HA 0.469 4.819 4.350 -0.000 0.000 0.293 105 T C 0.820 175.426 174.700 -0.157 0.000 1.144 105 T CA -0.237 61.764 62.100 -0.165 0.000 1.010 105 T CB 1.808 70.484 68.868 -0.319 0.000 1.325 105 T HN -0.153 nan 8.240 nan 0.000 0.515 106 T N 1.106 115.448 114.554 -0.353 0.000 3.069 106 T HA 0.322 4.672 4.350 -0.000 0.000 0.252 106 T C -0.603 173.852 174.700 -0.408 0.000 1.053 106 T CA 0.143 62.025 62.100 -0.363 0.000 0.964 106 T CB -0.400 68.233 68.868 -0.390 0.000 1.005 106 T HN 0.434 nan 8.240 nan 0.000 0.532 107 Y N 2.386 122.598 120.300 -0.146 0.000 2.316 107 Y HA 0.426 4.976 4.550 -0.000 0.000 0.331 107 Y C 0.707 176.391 175.900 -0.360 0.000 1.083 107 Y CA -1.091 56.831 58.100 -0.297 0.000 1.206 107 Y CB 0.516 38.767 38.460 -0.347 0.000 1.195 107 Y HN -0.055 nan 8.280 nan 0.000 0.497 108 N N 2.318 120.850 118.700 -0.280 0.000 2.384 108 N HA 0.373 5.113 4.740 -0.000 0.000 0.301 108 N C -1.433 173.824 175.510 -0.422 0.000 1.133 108 N CA -0.828 52.080 53.050 -0.236 0.000 0.853 108 N CB 1.574 39.986 38.487 -0.125 0.000 1.241 108 N HN 0.502 nan 8.380 nan 0.000 0.502 109 Y N 0.041 120.394 120.300 0.089 0.000 2.524 109 Y HA 0.484 5.034 4.550 -0.000 0.000 0.344 109 Y C -1.612 174.304 175.900 0.027 0.000 1.012 109 Y CA -1.489 56.649 58.100 0.062 0.000 1.068 109 Y CB 1.231 39.737 38.460 0.076 0.000 1.249 109 Y HN 0.397 nan 8.280 nan 0.000 0.468 110 P HA 0.275 nan 4.420 nan 0.000 0.307 110 P C -1.103 176.223 177.300 0.044 0.000 1.306 110 P CA -0.479 62.685 63.100 0.106 0.000 0.742 110 P CB 0.966 32.724 31.700 0.097 0.000 1.349 111 M N 1.125 120.748 119.600 0.038 0.000 2.069 111 M HA 0.110 4.590 4.480 -0.000 0.000 0.349 111 M C 0.679 176.999 176.300 0.033 0.000 1.194 111 M CA -0.247 54.988 55.300 -0.108 0.000 1.081 111 M CB 0.739 33.119 32.600 -0.366 0.000 1.500 111 M HN 0.273 nan 8.290 nan 0.000 0.438 112 D N 1.805 122.166 120.400 -0.065 0.000 2.271 112 D HA -0.068 4.572 4.640 -0.000 0.000 0.206 112 D C -0.429 175.632 176.300 -0.398 0.000 0.967 112 D CA 1.090 54.988 54.000 -0.170 0.000 0.867 112 D CB 0.065 40.765 40.800 -0.167 0.000 0.960 112 D HN 0.399 nan 8.370 nan 0.000 0.509 113 Y N -1.267 119.010 120.300 -0.038 0.000 2.421 113 Y HA 0.447 4.997 4.550 -0.000 0.000 0.339 113 Y C -0.986 174.912 175.900 -0.003 0.000 0.996 113 Y CA -1.250 56.859 58.100 0.014 0.000 1.046 113 Y CB 1.519 39.890 38.460 -0.147 0.000 1.226 113 Y HN -0.234 nan 8.280 nan 0.000 0.445 114 W N 1.024 122.339 121.300 0.025 0.000 2.781 114 W HA 0.721 5.381 4.660 -0.000 0.000 0.345 114 W C 0.336 176.885 176.519 0.050 0.000 1.085 114 W CA -1.250 56.093 57.345 -0.004 0.000 1.198 114 W CB 1.437 30.844 29.460 -0.088 0.000 1.423 114 W HN 0.677 nan 8.180 nan 0.000 0.532 115 G N 0.627 109.604 108.800 0.295 0.000 2.580 115 G HA2 0.169 4.129 3.960 -0.000 0.000 0.278 115 G HA3 0.169 4.129 3.960 -0.000 0.000 0.278 115 G C 0.394 175.509 174.900 0.358 0.000 1.212 115 G CA -0.403 44.840 45.100 0.237 0.000 0.939 115 G HN 0.495 nan 8.290 nan 0.000 0.513 116 Q N -0.254 119.693 119.800 0.244 0.000 2.369 116 Q HA 0.145 4.485 4.340 -0.000 0.000 0.206 116 Q C 1.262 177.421 176.000 0.264 0.000 0.963 116 Q CA 0.936 56.886 55.803 0.244 0.000 0.894 116 Q CB 0.039 28.855 28.738 0.130 0.000 0.965 116 Q HN 1.152 nan 8.270 nan 0.000 0.475 117 G N 0.711 109.611 108.800 0.168 0.000 2.712 117 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 117 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 117 G C -0.741 174.119 174.900 -0.067 0.000 1.181 117 G CA -0.505 44.496 45.100 -0.164 0.000 0.762 117 G HN 0.039 nan 8.290 nan 0.000 0.641 118 T N 1.447 115.985 114.554 -0.028 0.000 2.772 118 T HA 0.625 4.974 4.350 -0.000 0.000 0.288 118 T C 0.648 175.379 174.700 0.051 0.000 0.994 118 T CA 0.230 62.360 62.100 0.049 0.000 0.951 118 T CB 1.215 70.163 68.868 0.133 0.000 0.933 118 T HN 1.594 nan 8.240 nan 0.000 0.447 119 S N 2.721 118.426 115.700 0.009 0.000 2.448 119 S HA 0.458 4.928 4.470 -0.000 0.000 0.279 119 S C 0.005 174.649 174.600 0.073 0.000 1.195 119 S CA -0.741 57.468 58.200 0.015 0.000 1.051 119 S CB 0.352 63.537 63.200 -0.026 0.000 0.948 119 S HN 0.425 nan 8.310 nan 0.000 0.493 120 V N 4.553 124.559 119.914 0.153 0.000 2.350 120 V HA 0.347 4.467 4.120 -0.000 0.000 0.276 120 V C 0.328 176.501 176.094 0.133 0.000 1.028 120 V CA -0.464 61.934 62.300 0.163 0.000 0.860 120 V CB 1.307 33.285 31.823 0.258 0.000 0.990 120 V HN 1.014 nan 8.190 nan 0.000 0.453 121 T N 5.025 119.634 114.554 0.091 0.000 2.767 121 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 121 T C -0.149 174.630 174.700 0.131 0.000 0.963 121 T CA -0.304 61.861 62.100 0.108 0.000 1.019 121 T CB 1.337 70.239 68.868 0.057 0.000 0.923 121 T HN 0.339 nan 8.240 nan 0.000 0.468 122 V N 3.486 123.488 119.914 0.146 0.000 2.311 122 V HA 0.703 4.823 4.120 -0.000 0.000 0.275 122 V C 0.131 176.317 176.094 0.154 0.000 1.022 122 V CA -0.379 62.000 62.300 0.131 0.000 0.830 122 V CB 0.894 32.781 31.823 0.105 0.000 1.012 122 V HN 0.936 nan 8.190 nan 0.000 0.452 123 S N 2.749 118.552 115.700 0.172 0.000 2.543 123 S HA 0.381 4.850 4.470 -0.000 0.000 0.274 123 S C 0.631 175.303 174.600 0.121 0.000 1.149 123 S CA -0.244 58.060 58.200 0.173 0.000 0.866 123 S CB 2.329 65.743 63.200 0.358 0.000 1.111 123 S HN 0.529 nan 8.310 nan 0.000 0.457 124 S N 1.635 117.356 115.700 0.034 0.000 2.470 124 S HA 0.304 4.774 4.470 -0.000 0.000 0.225 124 S C 0.977 175.557 174.600 -0.032 0.000 1.006 124 S CA 0.486 58.690 58.200 0.006 0.000 0.934 124 S CB -0.217 62.972 63.200 -0.018 0.000 0.778 124 S HN 0.989 nan 8.310 nan 0.000 0.517 125 A N 2.199 124.929 122.820 -0.151 0.000 2.531 125 A HA 0.169 4.489 4.320 -0.000 0.000 0.236 125 A C 0.383 177.919 177.584 -0.082 0.000 1.062 125 A CA 0.308 52.147 52.037 -0.330 0.000 0.760 125 A CB 0.157 18.544 19.000 -1.021 0.000 0.995 125 A HN 0.328 nan 8.150 nan 0.000 0.501 126 K N 0.556 120.936 120.400 -0.034 0.000 2.154 126 K HA 0.272 4.592 4.320 -0.000 0.000 0.264 126 K C 0.382 177.139 176.600 0.262 0.000 1.008 126 K CA -0.107 56.246 56.287 0.110 0.000 0.937 126 K CB 1.001 33.537 32.500 0.060 0.000 1.002 126 K HN 0.741 nan 8.250 nan 0.000 0.469 127 T N 1.704 116.428 114.554 0.284 0.000 2.769 127 T HA 0.068 4.418 4.350 -0.000 0.000 0.293 127 T C -0.350 174.505 174.700 0.259 0.000 0.931 127 T CA -0.265 62.030 62.100 0.325 0.000 1.139 127 T CB -0.327 68.674 68.868 0.223 0.000 0.881 127 T HN 0.653 nan 8.240 nan 0.000 0.532 128 T N 4.729 119.463 114.554 0.300 0.000 2.848 128 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 128 T C -3.014 171.791 174.700 0.175 0.000 0.995 128 T CA -1.982 60.238 62.100 0.199 0.000 0.970 128 T CB 1.896 70.852 68.868 0.146 0.000 0.976 128 T HN 0.394 nan 8.240 nan 0.000 0.441 129 P HA 0.328 nan 4.420 nan 0.000 0.274 129 P C -2.604 174.682 177.300 -0.023 0.000 1.231 129 P CA -1.508 61.624 63.100 0.054 0.000 0.790 129 P CB -0.275 31.469 31.700 0.072 0.000 0.951 130 P HA 0.142 nan 4.420 nan 0.000 0.277 130 P C -0.512 176.723 177.300 -0.108 0.000 1.240 130 P CA -0.156 62.895 63.100 -0.082 0.000 0.798 130 P CB 0.561 32.112 31.700 -0.248 0.000 0.979 131 S N 0.580 116.199 115.700 -0.134 0.000 2.457 131 S HA 0.344 4.814 4.470 -0.000 0.000 0.289 131 S C -0.026 174.221 174.600 -0.589 0.000 1.163 131 S CA -0.573 57.414 58.200 -0.355 0.000 1.078 131 S CB 0.540 63.539 63.200 -0.335 0.000 0.987 131 S HN 0.187 nan 8.310 nan 0.000 0.482 132 V N 4.907 124.461 119.914 -0.600 0.000 2.347 132 V HA 0.401 4.521 4.120 -0.000 0.000 0.280 132 V C -1.164 174.648 176.094 -0.471 0.000 1.021 132 V CA -0.603 61.433 62.300 -0.439 0.000 0.847 132 V CB 0.144 31.827 31.823 -0.233 0.000 0.990 132 V HN 0.829 nan 8.190 nan 0.000 0.444 133 Y N 6.241 126.556 120.300 0.025 0.000 2.364 133 Y HA 0.521 5.071 4.550 -0.000 0.000 0.340 133 Y C -2.120 173.808 175.900 0.047 0.000 0.975 133 Y CA -2.868 55.253 58.100 0.036 0.000 1.089 133 Y CB 2.291 40.775 38.460 0.039 0.000 1.192 133 Y HN 0.437 nan 8.280 nan 0.000 0.454 134 P HA 0.175 nan 4.420 nan 0.000 0.274 134 P C -0.931 176.457 177.300 0.148 0.000 1.231 134 P CA -0.158 63.038 63.100 0.159 0.000 0.790 134 P CB 1.504 33.292 31.700 0.148 0.000 0.951 135 L N 1.580 122.878 121.223 0.125 0.000 2.366 135 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 135 L C 0.170 177.053 176.870 0.022 0.000 1.010 135 L CA -0.621 54.268 54.840 0.082 0.000 0.879 135 L CB 1.294 43.405 42.059 0.087 0.000 1.228 135 L HN 0.374 nan 8.230 nan 0.000 0.439 136 A N 4.167 127.012 122.820 0.041 0.000 2.355 136 A HA 0.942 5.262 4.320 -0.000 0.000 0.324 136 A C -2.334 175.289 177.584 0.066 0.000 1.117 136 A CA -1.295 50.761 52.037 0.032 0.000 0.785 136 A CB 0.710 19.813 19.000 0.171 0.000 1.254 136 A HN 0.457 nan 8.150 nan 0.000 0.453 137 P HA 0.229 nan 4.420 nan 0.000 0.266 137 P C 0.311 177.669 177.300 0.097 0.000 1.195 137 P CA 0.257 63.406 63.100 0.081 0.000 0.768 137 P CB 0.763 32.524 31.700 0.102 0.000 0.838 138 G N 1.817 110.657 108.800 0.065 0.000 4.433 138 G HA2 0.342 4.302 3.960 -0.000 0.000 0.304 138 G HA3 0.342 4.302 3.960 -0.000 0.000 0.304 138 G C 0.399 175.325 174.900 0.045 0.000 1.254 138 G CA -0.225 44.909 45.100 0.057 0.000 0.999 138 G HN 0.918 nan 8.290 nan 0.000 0.576 144 G N 2.048 110.869 108.800 0.035 0.000 2.361 144 G HA2 0.331 4.291 3.960 -0.000 0.000 0.305 144 G HA3 0.331 4.291 3.960 -0.000 0.000 0.305 144 G C 0.533 175.450 174.900 0.029 0.000 1.367 144 G CA 0.157 45.274 45.100 0.029 0.000 0.951 144 G HN 0.778 nan 8.290 nan 0.000 0.615 145 S N -0.639 115.074 115.700 0.022 0.000 2.353 145 S HA 0.124 4.593 4.470 -0.000 0.000 0.222 145 S C 1.591 176.205 174.600 0.023 0.000 1.035 145 S CA 1.891 60.103 58.200 0.019 0.000 1.025 145 S CB -0.416 62.792 63.200 0.013 0.000 0.902 145 S HN 1.899 nan 8.310 nan 0.000 0.440 146 S N -0.324 115.388 115.700 0.020 0.000 2.671 146 S HA 0.757 5.227 4.470 -0.000 0.000 0.299 146 S C -0.950 173.663 174.600 0.021 0.000 1.116 146 S CA -0.813 57.398 58.200 0.019 0.000 0.912 146 S CB 2.001 65.202 63.200 0.001 0.000 1.130 146 S HN 0.188 nan 8.310 nan 0.000 0.501 147 V N 1.013 120.935 119.914 0.014 0.000 2.656 147 V HA 0.694 4.814 4.120 -0.000 0.000 0.307 147 V C -0.938 175.107 176.094 -0.082 0.000 1.051 147 V CA -0.182 62.120 62.300 0.004 0.000 0.893 147 V CB 2.070 33.947 31.823 0.090 0.000 0.999 147 V HN 1.128 nan 8.190 nan 0.000 0.426 148 T N 8.118 122.616 114.554 -0.094 0.000 2.767 148 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 148 T C -0.393 174.180 174.700 -0.212 0.000 0.973 148 T CA -0.140 61.876 62.100 -0.140 0.000 0.996 148 T CB 0.877 69.709 68.868 -0.061 0.000 0.927 148 T HN 0.528 nan 8.240 nan 0.000 0.456 149 L N 1.745 122.772 121.223 -0.327 0.000 2.279 149 L HA 0.947 5.287 4.340 -0.000 0.000 0.262 149 L C 0.605 177.329 176.870 -0.243 0.000 1.019 149 L CA -0.946 53.675 54.840 -0.364 0.000 0.823 149 L CB 2.208 43.907 42.059 -0.599 0.000 1.358 149 L HN 0.799 nan 8.230 nan 0.000 0.432 150 G N -0.897 107.884 108.800 -0.031 0.000 2.682 150 G HA2 0.553 4.513 3.960 -0.000 0.000 0.290 150 G HA3 0.553 4.513 3.960 -0.000 0.000 0.290 150 G C -2.294 172.844 174.900 0.398 0.000 1.425 150 G CA -0.349 44.881 45.100 0.217 0.000 0.807 150 G HN 0.594 nan 8.290 nan 0.000 0.482 151 c N 0.477 119.317 118.600 0.400 0.000 2.599 151 c HA 0.628 5.198 4.570 -0.000 0.000 0.354 151 c C -0.864 173.325 174.090 0.165 0.000 1.092 151 c CA -0.703 55.759 56.329 0.222 0.000 1.280 151 c CB 0.097 42.621 42.510 0.023 0.000 1.829 151 c HN 0.811 nan 8.230 nan 0.000 0.454 152 L N 7.019 128.331 121.223 0.149 0.000 2.264 152 L HA 0.723 5.062 4.340 -0.000 0.000 0.289 152 L C -0.590 176.340 176.870 0.099 0.000 1.044 152 L CA 0.255 55.190 54.840 0.160 0.000 0.807 152 L CB 1.300 43.490 42.059 0.219 0.000 1.192 152 L HN 0.493 nan 8.230 nan 0.000 0.425 153 V N 5.928 125.903 119.914 0.101 0.000 2.334 153 V HA 0.502 4.622 4.120 -0.000 0.000 0.281 153 V C -0.076 176.148 176.094 0.216 0.000 1.016 153 V CA -0.662 61.672 62.300 0.057 0.000 0.832 153 V CB 1.041 32.849 31.823 -0.025 0.000 0.999 153 V HN 0.761 nan 8.190 nan 0.000 0.439 154 K N 3.029 123.532 120.400 0.172 0.000 2.426 154 K HA 0.647 4.967 4.320 -0.000 0.000 0.251 154 K C 0.530 177.248 176.600 0.197 0.000 0.941 154 K CA -0.014 56.403 56.287 0.216 0.000 0.808 154 K CB 1.956 34.600 32.500 0.241 0.000 1.265 154 K HN 0.935 nan 8.250 nan 0.000 0.432 155 G N 3.198 112.076 108.800 0.129 0.000 2.333 155 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.296 155 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.296 155 G C -0.876 174.095 174.900 0.118 0.000 1.059 155 G CA 0.998 46.143 45.100 0.075 0.000 1.050 155 G HN 0.606 nan 8.290 nan 0.000 0.508 156 Y N -2.037 118.295 120.300 0.054 0.000 2.562 156 Y HA 0.889 5.439 4.550 -0.000 0.000 0.343 156 Y C -0.592 175.454 175.900 0.244 0.000 1.025 156 Y CA -3.196 54.902 58.100 -0.003 0.000 1.082 156 Y CB 1.583 39.866 38.460 -0.294 0.000 1.264 156 Y HN 0.416 nan 8.280 nan 0.000 0.478 157 F N 3.135 123.206 119.950 0.200 0.000 2.635 157 F HA 0.637 5.164 4.527 -0.000 0.000 0.314 157 F C -2.946 173.089 175.800 0.393 0.000 1.119 157 F CA -2.163 56.007 58.000 0.283 0.000 1.000 157 F CB 2.363 41.447 39.000 0.140 0.000 1.278 157 F HN 0.438 nan 8.300 nan 0.000 0.446 158 P HA 0.218 nan 4.420 nan 0.000 0.306 158 P C -0.992 176.304 177.300 -0.007 0.000 1.309 158 P CA -0.299 62.380 63.100 -0.701 0.000 0.759 158 P CB 0.846 32.077 31.700 -0.782 0.000 1.314 159 E N -0.480 119.580 120.200 -0.233 0.000 2.413 159 E HA 0.237 4.587 4.350 -0.000 0.000 0.263 159 E C 0.114 176.677 176.600 -0.062 0.000 1.015 159 E CA 0.439 56.731 56.400 -0.179 0.000 0.916 159 E CB 0.330 29.741 29.700 -0.481 0.000 0.947 159 E HN 0.432 nan 8.360 nan 0.000 0.440 160 S N 0.439 116.131 115.700 -0.012 0.000 2.732 160 S HA 0.670 5.140 4.470 -0.000 0.000 0.293 160 S C -0.342 174.271 174.600 0.023 0.000 1.159 160 S CA -0.980 57.239 58.200 0.032 0.000 0.847 160 S CB 1.205 64.382 63.200 -0.038 0.000 1.169 160 S HN 0.358 nan 8.310 nan 0.000 0.501 161 V N -1.848 118.009 119.914 -0.096 0.000 2.994 161 V HA 0.922 5.041 4.120 -0.000 0.000 0.318 161 V C -0.660 175.365 176.094 -0.115 0.000 1.085 161 V CA -0.540 61.661 62.300 -0.166 0.000 0.998 161 V CB 1.318 32.889 31.823 -0.420 0.000 1.063 161 V HN 0.985 nan 8.190 nan 0.000 0.447 162 T N 1.745 116.230 114.554 -0.115 0.000 2.848 162 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 162 T C -0.645 173.975 174.700 -0.133 0.000 0.995 162 T CA -0.381 61.661 62.100 -0.097 0.000 0.970 162 T CB 1.509 70.331 68.868 -0.077 0.000 0.976 162 T HN 0.739 nan 8.240 nan 0.000 0.441 163 V N 3.905 123.738 119.914 -0.134 0.000 2.417 163 V HA 0.681 4.801 4.120 -0.000 0.000 0.291 163 V C 0.347 176.296 176.094 -0.242 0.000 1.024 163 V CA -0.831 61.331 62.300 -0.230 0.000 0.861 163 V CB 1.476 33.158 31.823 -0.235 0.000 0.985 163 V HN 1.103 nan 8.190 nan 0.000 0.436 164 T N 0.507 114.867 114.554 -0.324 0.000 2.841 164 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 164 T C -1.176 173.312 174.700 -0.352 0.000 1.000 164 T CA -0.628 61.339 62.100 -0.223 0.000 0.977 164 T CB 1.302 70.105 68.868 -0.109 0.000 0.979 164 T HN 0.473 nan 8.240 nan 0.000 0.446 165 W N 1.318 122.598 121.300 -0.032 0.000 2.478 165 W HA 0.518 5.178 4.660 -0.000 0.000 0.318 165 W C 0.247 176.753 176.519 -0.021 0.000 1.062 165 W CA -0.423 56.904 57.345 -0.030 0.000 1.210 165 W CB 0.710 30.144 29.460 -0.044 0.000 1.325 165 W HN 0.745 nan 8.180 nan 0.000 0.496 166 N N 1.904 120.731 118.700 0.212 0.000 2.714 166 N HA -0.274 4.466 4.740 -0.000 0.000 0.252 166 N C 0.645 176.199 175.510 0.074 0.000 1.014 166 N CA 1.623 54.750 53.050 0.130 0.000 0.735 166 N CB -1.534 37.033 38.487 0.133 0.000 0.924 166 N HN 0.555 nan 8.380 nan 0.000 0.540 167 S N -2.577 113.145 115.700 0.038 0.000 3.380 167 S HA -0.233 4.237 4.470 -0.000 0.000 0.300 167 S C 1.256 175.867 174.600 0.018 0.000 1.255 167 S CA 2.245 60.454 58.200 0.013 0.000 0.963 167 S CB -1.340 61.869 63.200 0.014 0.000 1.106 167 S HN 1.999 nan 8.310 nan 0.000 0.629 168 G N -0.969 107.854 108.800 0.039 0.000 2.195 168 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.224 168 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.224 168 G C 0.961 175.890 174.900 0.048 0.000 0.990 168 G CA 1.072 46.197 45.100 0.041 0.000 0.639 168 G HN 1.902 nan 8.290 nan 0.000 0.514 169 S N -0.405 115.325 115.700 0.051 0.000 2.453 169 S HA 0.330 4.800 4.470 -0.000 0.000 0.231 169 S C 1.032 175.656 174.600 0.039 0.000 1.005 169 S CA 0.623 58.847 58.200 0.039 0.000 0.949 169 S CB 0.006 63.228 63.200 0.037 0.000 0.774 169 S HN 0.571 nan 8.310 nan 0.000 0.510 170 L N 2.359 123.622 121.223 0.066 0.000 2.272 170 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 170 L C 0.487 177.383 176.870 0.042 0.000 1.032 170 L CA -0.204 54.660 54.840 0.041 0.000 0.810 170 L CB 1.643 43.727 42.059 0.042 0.000 1.205 170 L HN 0.397 nan 8.230 nan 0.000 0.422 171 S N -1.963 113.730 115.700 -0.012 0.000 2.506 171 S HA -0.019 4.451 4.470 -0.000 0.000 0.255 171 S C 1.147 175.707 174.600 -0.066 0.000 0.976 171 S CA -0.136 58.051 58.200 -0.022 0.000 1.493 171 S CB 0.268 63.468 63.200 0.002 0.000 1.241 171 S HN 0.402 nan 8.310 nan 0.000 0.655 172 S N 2.321 117.978 115.700 -0.072 0.000 2.402 172 S HA 0.139 4.609 4.470 -0.000 0.000 0.229 172 S C 0.724 175.250 174.600 -0.123 0.000 1.021 172 S CA 1.086 59.240 58.200 -0.078 0.000 0.974 172 S CB -0.104 63.061 63.200 -0.059 0.000 0.800 172 S HN 0.550 nan 8.310 nan 0.000 0.484 173 S N 1.189 116.781 115.700 -0.181 0.000 2.300 173 S HA 0.420 4.890 4.470 -0.000 0.000 0.172 173 S C -0.762 173.574 174.600 -0.440 0.000 1.484 173 S CA -0.421 57.609 58.200 -0.282 0.000 1.265 173 S CB 1.072 64.151 63.200 -0.202 0.000 1.313 173 S HN 0.054 nan 8.310 nan 0.000 0.387 174 V N 3.362 123.012 119.914 -0.440 0.000 2.487 174 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 174 V C -0.704 175.115 176.094 -0.458 0.000 1.028 174 V CA -0.695 61.364 62.300 -0.401 0.000 0.860 174 V CB 1.402 33.146 31.823 -0.132 0.000 0.991 174 V HN 0.574 nan 8.190 nan 0.000 0.427 175 H N 2.274 121.253 119.070 -0.151 0.000 2.504 175 H HA 0.446 5.002 4.556 -0.000 0.000 0.322 175 H C -0.297 174.788 175.328 -0.404 0.000 1.055 175 H CA -0.479 55.363 56.048 -0.343 0.000 1.231 175 H CB 1.784 31.244 29.762 -0.503 0.000 1.417 175 H HN 0.521 nan 8.280 nan 0.000 0.472 176 T N 4.929 119.327 114.554 -0.259 0.000 2.743 176 T HA 0.289 4.639 4.350 -0.000 0.000 0.292 176 T C 0.136 174.668 174.700 -0.280 0.000 0.972 176 T CA -0.549 61.453 62.100 -0.163 0.000 0.967 176 T CB -0.131 68.713 68.868 -0.040 0.000 0.926 176 T HN 0.201 nan 8.240 nan 0.000 0.459 177 F N 3.910 123.927 119.950 0.111 0.000 2.411 177 F HA 0.394 4.921 4.527 -0.000 0.000 0.350 177 F C -1.876 173.975 175.800 0.084 0.000 1.114 177 F CA -2.764 55.289 58.000 0.088 0.000 1.135 177 F CB 0.297 39.349 39.000 0.086 0.000 1.120 177 F HN 0.321 nan 8.300 nan 0.000 0.495 178 P HA 0.081 nan 4.420 nan 0.000 0.266 178 P C -0.585 176.820 177.300 0.175 0.000 1.195 178 P CA -0.169 63.022 63.100 0.152 0.000 0.768 178 P CB 0.495 32.268 31.700 0.121 0.000 0.838 179 A N 3.626 126.536 122.820 0.150 0.000 2.445 179 A HA 0.353 4.673 4.320 -0.000 0.000 0.242 179 A C -0.181 177.539 177.584 0.226 0.000 1.075 179 A CA 0.194 52.345 52.037 0.191 0.000 0.777 179 A CB -0.423 18.641 19.000 0.107 0.000 1.013 179 A HN 0.537 nan 8.150 nan 0.000 0.493 180 L N 0.967 122.337 121.223 0.244 0.000 2.323 180 L HA 0.531 4.871 4.340 -0.000 0.000 0.265 180 L C -0.896 176.062 176.870 0.146 0.000 1.012 180 L CA -0.951 54.006 54.840 0.194 0.000 0.820 180 L CB 1.992 44.116 42.059 0.108 0.000 1.334 180 L HN 0.652 nan 8.230 nan 0.000 0.427 181 L N 2.074 123.301 121.223 0.008 0.000 2.280 181 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 181 L C -1.053 175.732 176.870 -0.142 0.000 1.023 181 L CA 0.047 54.752 54.840 -0.226 0.000 0.819 181 L CB 1.380 43.226 42.059 -0.355 0.000 1.212 181 L HN 0.507 nan 8.230 nan 0.000 0.420 182 Q N 3.003 122.715 119.800 -0.147 0.000 2.325 182 Q HA 0.599 4.939 4.340 -0.000 0.000 0.270 182 Q C 0.132 176.058 176.000 -0.124 0.000 1.020 182 Q CA -0.494 55.249 55.803 -0.101 0.000 0.785 182 Q CB 1.779 30.482 28.738 -0.057 0.000 1.259 182 Q HN 0.600 nan 8.270 nan 0.000 0.452 183 S N 1.694 117.327 115.700 -0.113 0.000 3.614 183 S HA -0.182 4.288 4.470 -0.000 0.000 0.360 183 S C 1.040 175.543 174.600 -0.161 0.000 1.023 183 S CA 0.727 58.859 58.200 -0.113 0.000 1.114 183 S CB -1.799 61.351 63.200 -0.082 0.000 0.907 183 S HN 1.500 nan 8.310 nan 0.000 0.470 184 G N -0.809 107.863 108.800 -0.214 0.000 2.168 184 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 184 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 184 G C -0.082 174.615 174.900 -0.337 0.000 0.977 184 G CA 0.601 45.512 45.100 -0.315 0.000 0.659 184 G HN 0.770 nan 8.290 nan 0.000 0.533 185 L N -0.502 120.566 121.223 -0.258 0.000 2.365 185 L HA 0.614 4.954 4.340 -0.000 0.000 0.273 185 L C -0.057 176.638 176.870 -0.293 0.000 1.000 185 L CA -1.442 53.281 54.840 -0.194 0.000 0.819 185 L CB 1.430 43.428 42.059 -0.101 0.000 1.284 185 L HN 0.035 nan 8.230 nan 0.000 0.418 186 Y N 0.892 120.996 120.300 -0.328 0.000 2.301 186 Y HA 0.403 4.953 4.550 -0.000 0.000 0.325 186 Y C 0.450 176.025 175.900 -0.541 0.000 1.203 186 Y CA -0.144 57.629 58.100 -0.545 0.000 1.255 186 Y CB 1.734 39.623 38.460 -0.952 0.000 1.232 186 Y HN 0.398 nan 8.280 nan 0.000 0.501 187 T N 4.883 119.437 114.554 0.000 0.000 2.881 187 T HA 0.613 4.963 4.350 -0.000 0.000 0.290 187 T C -0.663 174.182 174.700 0.241 0.000 1.000 187 T CA -0.845 61.344 62.100 0.149 0.000 0.978 187 T CB 1.015 69.948 68.868 0.108 0.000 0.997 187 T HN 0.543 nan 8.240 nan 0.000 0.443 188 M N 0.419 120.216 119.600 0.329 0.000 2.719 188 M HA 0.938 5.418 4.480 -0.000 0.000 0.291 188 M C -0.664 175.777 176.300 0.235 0.000 1.264 188 M CA -0.770 54.696 55.300 0.276 0.000 0.811 188 M CB 1.954 34.728 32.600 0.290 0.000 1.756 188 M HN 0.350 nan 8.290 nan 0.000 0.464 189 S N -0.311 115.557 115.700 0.281 0.000 2.546 189 S HA 0.828 5.298 4.470 -0.000 0.000 0.274 189 S C -1.821 173.073 174.600 0.491 0.000 1.121 189 S CA -0.586 57.801 58.200 0.312 0.000 0.887 189 S CB 1.655 64.961 63.200 0.177 0.000 1.094 189 S HN 0.928 nan 8.310 nan 0.000 0.474 190 S N 1.816 117.778 115.700 0.437 0.000 2.557 190 S HA 0.744 5.214 4.470 -0.000 0.000 0.291 190 S C -0.938 173.998 174.600 0.561 0.000 1.116 190 S CA -0.422 58.066 58.200 0.480 0.000 0.992 190 S CB 1.509 64.941 63.200 0.387 0.000 1.028 190 S HN 0.738 nan 8.310 nan 0.000 0.484 191 S N 3.166 119.126 115.700 0.433 0.000 2.566 191 S HA 0.866 5.336 4.470 -0.000 0.000 0.298 191 S C -1.290 173.186 174.600 -0.206 0.000 1.083 191 S CA -0.541 57.787 58.200 0.212 0.000 0.978 191 S CB 1.639 65.091 63.200 0.419 0.000 1.073 191 S HN 0.982 nan 8.310 nan 0.000 0.491 192 V N 3.034 122.645 119.914 -0.504 0.000 2.777 192 V HA 0.678 4.798 4.120 -0.000 0.000 0.306 192 V C -1.140 174.671 176.094 -0.472 0.000 1.112 192 V CA -0.196 61.655 62.300 -0.749 0.000 0.917 192 V CB 2.302 33.182 31.823 -1.571 0.000 1.018 192 V HN 1.059 nan 8.190 nan 0.000 0.426 193 T N 6.064 120.412 114.554 -0.343 0.000 2.786 193 T HA 0.715 5.065 4.350 -0.000 0.000 0.283 193 T C -0.626 173.966 174.700 -0.181 0.000 0.992 193 T CA -0.399 61.574 62.100 -0.211 0.000 0.954 193 T CB 1.290 70.087 68.868 -0.119 0.000 0.934 193 T HN 1.066 nan 8.240 nan 0.000 0.440 194 V N 1.485 121.315 119.914 -0.140 0.000 2.925 194 V HA 0.738 4.858 4.120 -0.000 0.000 0.311 194 V C -3.095 172.987 176.094 -0.020 0.000 1.104 194 V CA -3.407 58.845 62.300 -0.080 0.000 0.954 194 V CB 1.671 33.449 31.823 -0.074 0.000 1.022 194 V HN 0.451 nan 8.190 nan 0.000 0.427 195 P HA 0.189 nan 4.420 nan 0.000 0.266 195 P C 0.849 178.184 177.300 0.058 0.000 1.195 195 P CA 0.359 63.473 63.100 0.023 0.000 0.768 195 P CB 0.716 32.428 31.700 0.019 0.000 0.838 196 S N 1.158 116.895 115.700 0.062 0.000 2.419 196 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 196 S C 1.736 176.384 174.600 0.081 0.000 1.016 196 S CA 1.600 59.855 58.200 0.092 0.000 0.974 196 S CB -0.707 62.536 63.200 0.072 0.000 0.786 196 S HN 0.671 nan 8.310 nan 0.000 0.492 197 S N 1.350 117.082 115.700 0.054 0.000 2.555 197 S HA -0.070 4.399 4.470 -0.000 0.000 0.230 197 S C 1.758 176.385 174.600 0.046 0.000 0.978 197 S CA 1.128 59.351 58.200 0.037 0.000 0.934 197 S CB -0.675 62.539 63.200 0.024 0.000 0.766 197 S HN 0.696 nan 8.310 nan 0.000 0.533 198 T N -3.499 111.102 114.554 0.079 0.000 2.983 198 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 198 T C 0.062 174.860 174.700 0.163 0.000 1.037 198 T CA -0.215 61.945 62.100 0.101 0.000 1.142 198 T CB -0.405 68.522 68.868 0.099 0.000 0.876 198 T HN 0.540 nan 8.240 nan 0.000 0.455 199 W N 3.316 124.615 121.300 -0.001 0.000 2.632 199 W HA 0.560 5.220 4.660 -0.000 0.000 0.328 199 W C -2.525 173.998 176.519 0.006 0.000 1.044 199 W CA -2.475 54.873 57.345 0.006 0.000 1.225 199 W CB 2.155 31.617 29.460 0.002 0.000 1.396 199 W HN -0.089 nan 8.180 nan 0.000 0.499 200 P HA 0.021 nan 4.420 nan 0.000 0.254 200 P C 0.980 177.990 177.300 -0.483 0.000 1.494 200 P CA 0.473 62.807 63.100 -1.278 0.000 0.961 200 P CB 0.137 30.938 31.700 -1.499 0.000 1.493 201 S N -1.863 113.701 115.700 -0.227 0.000 2.402 201 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 201 S C 1.146 175.716 174.600 -0.050 0.000 1.021 201 S CA 0.561 58.694 58.200 -0.110 0.000 0.974 201 S CB -0.465 62.702 63.200 -0.055 0.000 0.800 201 S HN 0.125 nan 8.310 nan 0.000 0.484 202 Q N 0.719 120.522 119.800 0.005 0.000 2.286 202 Q HA 0.442 4.782 4.340 -0.000 0.000 0.250 202 Q C -0.773 175.303 176.000 0.128 0.000 1.021 202 Q CA -0.342 55.499 55.803 0.065 0.000 0.930 202 Q CB 0.982 29.774 28.738 0.090 0.000 1.266 202 Q HN 0.226 nan 8.270 nan 0.000 0.491 203 T N 0.763 115.402 114.554 0.141 0.000 2.806 203 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 203 T C -0.302 174.541 174.700 0.239 0.000 0.966 203 T CA -0.430 61.779 62.100 0.181 0.000 1.060 203 T CB 0.641 69.581 68.868 0.120 0.000 0.927 203 T HN 0.200 nan 8.240 nan 0.000 0.485 204 V N 3.970 124.074 119.914 0.316 0.000 2.483 204 V HA 0.570 4.690 4.120 -0.000 0.000 0.297 204 V C -0.154 176.100 176.094 0.266 0.000 1.027 204 V CA -0.712 61.749 62.300 0.268 0.000 0.855 204 V CB 1.966 33.878 31.823 0.148 0.000 0.995 204 V HN 1.043 nan 8.190 nan 0.000 0.424 205 T N 2.999 117.706 114.554 0.255 0.000 2.916 205 T HA 0.393 4.742 4.350 -0.000 0.000 0.298 205 T C -0.401 174.287 174.700 -0.020 0.000 1.031 205 T CA -0.537 61.641 62.100 0.129 0.000 0.993 205 T CB 1.382 70.289 68.868 0.065 0.000 1.045 205 T HN 0.854 nan 8.240 nan 0.000 0.454 206 c N 1.567 119.983 118.600 -0.306 0.000 2.251 206 c HA 0.768 5.338 4.570 -0.000 0.000 0.323 206 c C 0.558 174.393 174.090 -0.425 0.000 1.241 206 c CA -1.065 54.801 56.329 -0.772 0.000 1.601 206 c CB -0.742 41.008 42.510 -1.267 0.000 2.251 206 c HN 0.766 nan 8.230 nan 0.000 0.488 207 S N 2.368 117.854 115.700 -0.356 0.000 2.465 207 S HA 0.476 4.946 4.470 -0.000 0.000 0.279 207 S C 0.028 174.478 174.600 -0.251 0.000 1.201 207 S CA -0.344 57.717 58.200 -0.231 0.000 1.053 207 S CB 0.855 63.962 63.200 -0.155 0.000 0.953 207 S HN 0.702 nan 8.310 nan 0.000 0.488 208 V N 3.399 123.190 119.914 -0.205 0.000 2.313 208 V HA 0.579 4.699 4.120 -0.000 0.000 0.278 208 V C 0.195 176.205 176.094 -0.140 0.000 1.017 208 V CA -0.741 61.442 62.300 -0.195 0.000 0.823 208 V CB 0.916 32.613 31.823 -0.210 0.000 1.010 208 V HN 0.941 nan 8.190 nan 0.000 0.443 209 A N 3.703 126.449 122.820 -0.123 0.000 2.274 209 A HA 0.570 4.890 4.320 -0.000 0.000 0.309 209 A C -0.205 177.347 177.584 -0.054 0.000 1.226 209 A CA -0.378 51.610 52.037 -0.082 0.000 0.853 209 A CB 0.201 19.153 19.000 -0.080 0.000 1.146 209 A HN 0.945 nan 8.150 nan 0.000 0.518 210 H N 5.119 124.102 119.070 -0.145 0.000 2.736 210 H HA 0.275 4.831 4.556 -0.000 0.000 0.271 210 H C -2.221 173.057 175.328 -0.084 0.000 1.184 210 H CA -1.885 54.075 56.048 -0.147 0.000 1.378 210 H CB 1.386 31.048 29.762 -0.166 0.000 1.428 210 H HN 0.389 nan 8.280 nan 0.000 0.500 211 P HA -0.184 nan 4.420 nan 0.000 0.215 211 P C 1.487 178.608 177.300 -0.299 0.000 1.157 211 P CA 2.023 64.982 63.100 -0.236 0.000 0.874 211 P CB 0.166 31.760 31.700 -0.175 0.000 0.790 212 A N -0.008 122.513 122.820 -0.499 0.000 1.917 212 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 212 A C 2.103 179.566 177.584 -0.201 0.000 1.182 212 A CA 2.586 54.413 52.037 -0.350 0.000 0.633 212 A CB -1.494 17.283 19.000 -0.372 0.000 0.819 212 A HN 0.387 nan 8.150 nan 0.000 0.448 213 S N -2.034 113.540 115.700 -0.210 0.000 2.575 213 S HA 0.340 4.810 4.470 -0.000 0.000 0.237 213 S C 0.426 175.029 174.600 0.005 0.000 0.975 213 S CA 0.619 58.829 58.200 0.017 0.000 0.960 213 S CB -0.318 63.005 63.200 0.204 0.000 0.822 213 S HN 0.759 nan 8.310 nan 0.000 0.472 214 S N 1.354 117.020 115.700 -0.056 0.000 3.550 214 S HA -0.128 4.342 4.470 -0.000 0.000 0.372 214 S C 0.071 174.665 174.600 -0.011 0.000 0.966 214 S CA 0.980 59.158 58.200 -0.038 0.000 1.229 214 S CB -2.197 60.989 63.200 -0.024 0.000 0.917 214 S HN 0.819 nan 8.310 nan 0.000 0.496 215 T N 1.468 116.023 114.554 0.003 0.000 2.855 215 T HA 0.642 4.991 4.350 -0.000 0.000 0.281 215 T C 0.108 174.801 174.700 -0.011 0.000 1.007 215 T CA -0.521 61.590 62.100 0.018 0.000 1.009 215 T CB 2.054 70.963 68.868 0.068 0.000 0.983 215 T HN 0.263 nan 8.240 nan 0.000 0.455 216 T N 2.069 116.608 114.554 -0.026 0.000 3.170 216 T HA 0.506 4.856 4.350 -0.000 0.000 0.315 216 T C -1.400 173.268 174.700 -0.053 0.000 0.967 216 T CA -0.454 61.618 62.100 -0.047 0.000 1.024 216 T CB 0.399 69.239 68.868 -0.047 0.000 1.018 216 T HN 0.387 nan 8.240 nan 0.000 0.449 217 V N 5.162 125.031 119.914 -0.075 0.000 2.378 217 V HA 0.475 4.595 4.120 -0.000 0.000 0.288 217 V C -0.422 175.615 176.094 -0.095 0.000 1.016 217 V CA -0.866 61.387 62.300 -0.078 0.000 0.840 217 V CB 1.716 33.485 31.823 -0.089 0.000 0.994 217 V HN 0.839 nan 8.190 nan 0.000 0.431 218 D N 3.810 124.167 120.400 -0.072 0.000 2.210 218 D HA 0.501 5.141 4.640 -0.000 0.000 0.249 218 D C -0.138 176.129 176.300 -0.055 0.000 1.078 218 D CA -0.073 53.883 54.000 -0.073 0.000 0.875 218 D CB 1.179 41.952 40.800 -0.045 0.000 1.175 218 D HN 0.350 nan 8.370 nan 0.000 0.440 219 K N 1.956 122.320 120.400 -0.061 0.000 2.541 219 K HA 0.251 4.570 4.320 -0.000 0.000 0.250 219 K C -0.583 176.036 176.600 0.031 0.000 0.950 219 K CA -0.741 55.538 56.287 -0.013 0.000 0.805 219 K CB 2.513 35.002 32.500 -0.018 0.000 1.166 219 K HN 0.250 nan 8.250 nan 0.000 0.430 220 K N 3.124 123.568 120.400 0.074 0.000 2.185 220 K HA 0.306 4.626 4.320 -0.000 0.000 0.271 220 K C -0.647 176.063 176.600 0.183 0.000 1.013 220 K CA -0.396 55.970 56.287 0.133 0.000 0.943 220 K CB 0.656 33.231 32.500 0.125 0.000 0.998 220 K HN 0.441 nan 8.250 nan 0.000 0.468 221 L N 4.112 125.499 121.223 0.272 0.000 2.272 221 L HA 0.267 4.607 4.340 -0.000 0.000 0.289 221 L C -0.334 176.883 176.870 0.579 0.000 1.032 221 L CA -0.392 54.648 54.840 0.334 0.000 0.810 221 L CB 1.318 43.467 42.059 0.150 0.000 1.205 221 L HN 0.582 nan 8.230 nan 0.000 0.422 222 E N 4.698 125.164 120.200 0.444 0.000 2.187 222 E HA 0.459 4.809 4.350 -0.000 0.000 0.268 222 E C -2.182 174.640 176.600 0.369 0.000 0.896 222 E CA -1.686 54.919 56.400 0.343 0.000 0.766 222 E CB 1.601 31.404 29.700 0.171 0.000 1.142 222 E HN 0.349 nan 8.360 nan 0.000 0.408 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.196 63.100 0.160 0.000 0.800 223 P CB 0.000 31.608 31.700 -0.154 0.000 0.726