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 2gfb_1_J DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVQPGGSRKL ScAASGFTFS SFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISGSSTIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTAMY YcARGDYYGG DATA SEQUENCE AYWGQGTLVT VSAXKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIEPRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.825 40.800 0.042 0.000 0.688 2 V N 0.245 120.148 119.914 -0.019 0.000 2.521 2 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 2 V C -0.160 175.957 176.094 0.038 0.000 1.034 2 V CA 0.408 62.710 62.300 0.002 0.000 1.045 2 V CB 0.921 32.591 31.823 -0.255 0.000 0.974 2 V HN 0.502 nan 8.190 nan 0.000 0.480 3 K N 4.698 125.130 120.400 0.053 0.000 2.316 3 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 3 K C -1.885 174.735 176.600 0.032 0.000 0.934 3 K CA -1.035 55.258 56.287 0.009 0.000 0.802 3 K CB 1.836 34.310 32.500 -0.043 0.000 1.171 3 K HN 0.703 nan 8.250 nan 0.000 0.426 4 L N 4.178 125.405 121.223 0.007 0.000 2.491 4 L HA 0.314 4.654 4.340 -0.000 0.000 0.267 4 L C -1.501 175.368 176.870 -0.001 0.000 0.971 4 L CA -0.479 54.370 54.840 0.016 0.000 0.857 4 L CB 2.009 44.087 42.059 0.032 0.000 1.226 4 L HN 0.356 nan 8.230 nan 0.000 0.408 5 V N 3.464 123.371 119.914 -0.011 0.000 2.294 5 V HA 0.415 4.535 4.120 -0.000 0.000 0.272 5 V C 0.102 176.277 176.094 0.135 0.000 1.027 5 V CA -0.865 61.457 62.300 0.036 0.000 0.823 5 V CB 1.012 32.824 31.823 -0.019 0.000 1.030 5 V HN 0.631 nan 8.190 nan 0.000 0.457 6 E N 2.687 123.005 120.200 0.197 0.000 2.383 6 E HA 0.486 4.836 4.350 -0.000 0.000 0.264 6 E C 0.472 177.251 176.600 0.298 0.000 1.050 6 E CA 0.152 56.712 56.400 0.267 0.000 0.896 6 E CB 0.866 30.743 29.700 0.294 0.000 0.982 6 E HN 0.839 nan 8.360 nan 0.000 0.424 7 S N -0.181 115.669 115.700 0.249 0.000 2.514 7 S HA 0.269 4.739 4.470 -0.000 0.000 0.193 7 S C 0.482 175.133 174.600 0.085 0.000 0.790 7 S CA -0.327 57.972 58.200 0.165 0.000 0.958 7 S CB -0.190 63.127 63.200 0.194 0.000 1.696 7 S HN 0.514 nan 8.310 nan 0.000 0.514 8 G N 1.874 110.709 108.800 0.058 0.000 2.600 8 G HA2 0.592 4.551 3.960 -0.000 0.000 0.225 8 G HA3 0.592 4.551 3.960 -0.000 0.000 0.225 8 G C 1.028 175.891 174.900 -0.061 0.000 1.623 8 G CA 0.272 45.362 45.100 -0.017 0.000 0.903 8 G HN 1.608 nan 8.290 nan 0.000 0.574 9 G N -0.787 107.959 108.800 -0.091 0.000 3.586 9 G HA2 0.396 4.356 3.960 -0.000 0.000 0.641 9 G HA3 0.396 4.356 3.960 -0.000 0.000 0.641 9 G C 0.518 175.364 174.900 -0.091 0.000 1.570 9 G CA 0.557 45.603 45.100 -0.090 0.000 1.232 9 G HN 2.024 nan 8.290 nan 0.000 0.556 10 G N -0.595 108.157 108.800 -0.080 0.000 2.362 10 G HA2 0.439 4.399 3.960 -0.000 0.000 0.288 10 G HA3 0.439 4.399 3.960 -0.000 0.000 0.288 10 G C -0.695 174.175 174.900 -0.051 0.000 1.305 10 G CA -0.395 44.658 45.100 -0.078 0.000 0.910 10 G HN 1.333 nan 8.290 nan 0.000 0.518 11 L N 0.332 121.537 121.223 -0.030 0.000 2.380 11 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 11 L C -0.214 176.670 176.870 0.023 0.000 1.138 11 L CA -0.468 54.389 54.840 0.027 0.000 0.832 11 L CB 0.981 43.095 42.059 0.092 0.000 1.124 11 L HN 0.431 nan 8.230 nan 0.000 0.454 12 V N 3.854 123.792 119.914 0.041 0.000 2.760 12 V HA 0.289 4.409 4.120 -0.000 0.000 0.309 12 V C -0.399 175.722 176.094 0.046 0.000 1.077 12 V CA -0.968 61.341 62.300 0.016 0.000 0.910 12 V CB 1.993 33.804 31.823 -0.021 0.000 1.008 12 V HN 0.645 nan 8.190 nan 0.000 0.424 13 Q N 4.574 124.393 119.800 0.031 0.000 2.327 13 Q HA 0.276 4.616 4.340 -0.000 0.000 0.254 13 Q C -2.345 173.672 176.000 0.029 0.000 0.952 13 Q CA -1.571 54.253 55.803 0.035 0.000 0.884 13 Q CB 1.428 30.177 28.738 0.019 0.000 1.224 13 Q HN 0.439 nan 8.270 nan 0.000 0.422 14 P HA -0.058 nan 4.420 nan 0.000 0.265 14 P C 0.562 177.875 177.300 0.021 0.000 1.193 14 P CA 0.909 64.030 63.100 0.035 0.000 0.765 14 P CB 0.635 32.358 31.700 0.039 0.000 0.823 15 G N 1.770 110.582 108.800 0.020 0.000 2.284 15 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.230 15 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.230 15 G C 0.602 175.500 174.900 -0.003 0.000 1.021 15 G CA 0.009 45.115 45.100 0.011 0.000 0.619 15 G HN 0.877 nan 8.290 nan 0.000 0.510 16 G N 0.224 109.018 108.800 -0.009 0.000 2.631 16 G HA2 0.597 4.557 3.960 -0.000 0.000 0.271 16 G HA3 0.597 4.557 3.960 -0.000 0.000 0.271 16 G C 0.528 175.395 174.900 -0.055 0.000 1.302 16 G CA 1.374 46.457 45.100 -0.029 0.000 1.002 16 G HN 1.807 nan 8.290 nan 0.000 0.519 17 S N -1.581 114.071 115.700 -0.080 0.000 2.745 17 S HA 0.903 5.373 4.470 -0.000 0.000 0.306 17 S C -0.574 173.933 174.600 -0.155 0.000 1.137 17 S CA -0.925 57.197 58.200 -0.129 0.000 0.900 17 S CB 2.703 65.830 63.200 -0.121 0.000 1.176 17 S HN 0.689 nan 8.310 nan 0.000 0.520 18 R N 0.035 120.403 120.500 -0.219 0.000 2.690 18 R HA 0.457 4.797 4.340 -0.000 0.000 0.269 18 R C -2.010 174.130 176.300 -0.267 0.000 1.037 18 R CA -0.521 55.443 56.100 -0.226 0.000 0.877 18 R CB 1.982 32.124 30.300 -0.263 0.000 1.255 18 R HN 0.914 nan 8.270 nan 0.000 0.467 19 K N 3.351 123.626 120.400 -0.208 0.000 2.579 19 K HA 0.434 4.754 4.320 -0.000 0.000 0.250 19 K C -0.736 175.798 176.600 -0.111 0.000 0.952 19 K CA -0.444 55.738 56.287 -0.175 0.000 0.857 19 K CB 0.966 33.392 32.500 -0.123 0.000 1.123 19 K HN 0.454 nan 8.250 nan 0.000 0.433 20 L N 1.770 122.888 121.223 -0.175 0.000 2.439 20 L HA 0.474 4.814 4.340 -0.000 0.000 0.259 20 L C 0.095 177.087 176.870 0.203 0.000 1.129 20 L CA -0.722 54.070 54.840 -0.080 0.000 0.803 20 L CB 1.693 43.533 42.059 -0.365 0.000 1.161 20 L HN 0.592 nan 8.230 nan 0.000 0.462 21 S N -0.529 115.334 115.700 0.272 0.000 2.599 21 S HA 0.549 5.019 4.470 -0.000 0.000 0.287 21 S C -1.360 173.390 174.600 0.250 0.000 1.105 21 S CA -0.589 57.750 58.200 0.230 0.000 0.899 21 S CB 2.149 65.450 63.200 0.168 0.000 1.100 21 S HN 0.701 nan 8.310 nan 0.000 0.482 22 c N 2.456 121.083 118.600 0.046 0.000 2.522 22 c HA 0.774 5.344 4.570 -0.000 0.000 0.344 22 c C -0.298 173.704 174.090 -0.147 0.000 1.104 22 c CA -0.419 55.896 56.329 -0.023 0.000 1.317 22 c CB -0.747 41.661 42.510 -0.169 0.000 1.896 22 c HN 0.975 nan 8.230 nan 0.000 0.443 23 A N 5.001 127.756 122.820 -0.109 0.000 2.391 23 A HA 0.721 5.041 4.320 -0.000 0.000 0.316 23 A C 0.519 177.991 177.584 -0.188 0.000 1.381 23 A CA 0.260 52.186 52.037 -0.186 0.000 0.998 23 A CB 0.110 19.043 19.000 -0.113 0.000 1.147 23 A HN 1.764 nan 8.150 nan 0.000 0.545 24 A N 2.843 125.475 122.820 -0.314 0.000 2.340 24 A HA 0.770 5.090 4.320 -0.000 0.000 0.268 24 A C 0.557 177.958 177.584 -0.305 0.000 1.100 24 A CA 0.346 52.267 52.037 -0.193 0.000 0.803 24 A CB 0.213 19.139 19.000 -0.122 0.000 1.043 24 A HN 2.004 nan 8.150 nan 0.000 0.488 25 S N -0.360 115.248 115.700 -0.153 0.000 2.587 25 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 25 S C 0.356 174.947 174.600 -0.014 0.000 1.154 25 S CA 0.126 58.216 58.200 -0.183 0.000 0.824 25 S CB 0.942 64.059 63.200 -0.138 0.000 1.118 25 S HN 2.583 nan 8.310 nan 0.000 0.462 26 G N 0.010 108.786 108.800 -0.041 0.000 2.217 26 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.246 26 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.246 26 G C -0.185 174.789 174.900 0.124 0.000 0.990 26 G CA 0.687 45.816 45.100 0.047 0.000 0.627 26 G HN 2.008 nan 8.290 nan 0.000 0.522 27 F N -1.613 118.268 119.950 -0.114 0.000 2.715 27 F HA 0.764 5.291 4.527 -0.000 0.000 0.318 27 F C -0.125 175.678 175.800 0.006 0.000 1.141 27 F CA -0.995 56.941 58.000 -0.106 0.000 0.950 27 F CB 0.568 39.394 39.000 -0.289 0.000 1.374 27 F HN -0.026 nan 8.300 nan 0.000 0.477 28 T N 3.192 117.816 114.554 0.117 0.000 2.987 28 T HA 0.093 4.443 4.350 -0.000 0.000 0.288 28 T C 0.760 175.557 174.700 0.162 0.000 0.981 28 T CA 0.026 62.183 62.100 0.096 0.000 1.031 28 T CB -0.658 68.322 68.868 0.188 0.000 0.976 28 T HN 0.564 nan 8.240 nan 0.000 0.612 29 F N 3.556 123.277 119.950 -0.382 0.000 2.087 29 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 29 F C 2.466 178.294 175.800 0.046 0.000 1.100 29 F CA 2.147 59.969 58.000 -0.296 0.000 1.226 29 F CB -0.511 38.263 39.000 -0.378 0.000 0.983 29 F HN 0.554 nan 8.300 nan 0.000 0.479 30 S N -1.208 114.512 115.700 0.032 0.000 2.500 30 S HA -0.113 4.357 4.470 -0.000 0.000 0.239 30 S C 1.527 176.093 174.600 -0.057 0.000 0.989 30 S CA 0.885 59.055 58.200 -0.049 0.000 0.951 30 S CB -0.896 62.311 63.200 0.012 0.000 0.759 30 S HN 0.425 nan 8.310 nan 0.000 0.523 31 S N -0.166 115.550 115.700 0.026 0.000 2.554 31 S HA 0.469 4.939 4.470 -0.000 0.000 0.226 31 S C -0.321 174.098 174.600 -0.302 0.000 0.980 31 S CA -0.715 57.406 58.200 -0.132 0.000 0.939 31 S CB -0.282 62.805 63.200 -0.189 0.000 0.832 31 S HN 0.414 nan 8.310 nan 0.000 0.486 32 F N 1.389 121.285 119.950 -0.090 0.000 2.551 32 F HA 0.704 5.231 4.527 -0.000 0.000 0.316 32 F C 0.851 176.536 175.800 -0.192 0.000 1.089 32 F CA -0.993 56.959 58.000 -0.079 0.000 0.915 32 F CB 1.289 40.303 39.000 0.023 0.000 1.186 32 F HN 0.104 nan 8.300 nan 0.000 0.456 33 G N 2.365 111.189 108.800 0.039 0.000 2.537 33 G HA2 0.611 4.571 3.960 -0.000 0.000 0.273 33 G HA3 0.611 4.571 3.960 -0.000 0.000 0.273 33 G C -0.699 174.090 174.900 -0.185 0.000 1.189 33 G CA -0.587 44.409 45.100 -0.174 0.000 0.881 33 G HN 0.403 nan 8.290 nan 0.000 0.535 34 M N -0.435 118.922 119.600 -0.405 0.000 2.658 34 M HA 0.434 4.914 4.480 -0.000 0.000 0.295 34 M C -1.126 174.974 176.300 -0.334 0.000 1.248 34 M CA -0.591 54.529 55.300 -0.300 0.000 0.843 34 M CB 2.303 34.777 32.600 -0.209 0.000 1.749 34 M HN 0.673 nan 8.290 nan 0.000 0.464 35 H N -1.683 117.383 119.070 -0.006 0.000 2.894 35 H HA 0.573 5.129 4.556 -0.000 0.000 0.368 35 H C -1.788 173.514 175.328 -0.043 0.000 1.181 35 H CA -0.313 55.821 56.048 0.143 0.000 1.146 35 H CB 2.018 31.948 29.762 0.280 0.000 1.839 35 H HN 0.596 nan 8.280 nan 0.000 0.557 36 W N 1.350 122.807 121.300 0.262 0.000 2.619 36 W HA 0.591 5.251 4.660 -0.000 0.000 0.327 36 W C -1.237 175.373 176.519 0.152 0.000 1.027 36 W CA -0.494 56.979 57.345 0.214 0.000 1.233 36 W CB 1.750 31.324 29.460 0.190 0.000 1.370 36 W HN 0.230 nan 8.180 nan 0.000 0.453 37 V N 4.171 124.392 119.914 0.511 0.000 2.960 37 V HA 0.686 4.806 4.120 -0.000 0.000 0.315 37 V C -0.389 175.919 176.094 0.357 0.000 1.087 37 V CA -1.109 61.416 62.300 0.375 0.000 0.982 37 V CB 2.266 34.316 31.823 0.379 0.000 1.039 37 V HN 0.602 nan 8.190 nan 0.000 0.437 38 R N 2.034 122.630 120.500 0.160 0.000 2.799 38 R HA 0.801 5.141 4.340 -0.000 0.000 0.270 38 R C -1.222 175.083 176.300 0.009 0.000 1.010 38 R CA -0.950 55.085 56.100 -0.108 0.000 0.916 38 R CB 1.860 31.802 30.300 -0.597 0.000 1.228 38 R HN 0.580 nan 8.270 nan 0.000 0.469 39 Q N 1.442 121.231 119.800 -0.019 0.000 2.309 39 Q HA 0.533 4.873 4.340 -0.000 0.000 0.254 39 Q C -1.390 174.625 176.000 0.025 0.000 0.938 39 Q CA -0.621 55.216 55.803 0.056 0.000 0.789 39 Q CB 2.130 30.963 28.738 0.158 0.000 1.313 39 Q HN 0.881 nan 8.270 nan 0.000 0.438 40 A N 5.159 127.993 122.820 0.023 0.000 2.425 40 A HA 0.333 4.653 4.320 -0.000 0.000 0.242 40 A C -1.832 175.787 177.584 0.058 0.000 1.077 40 A CA -0.890 51.171 52.037 0.040 0.000 0.781 40 A CB -0.099 18.929 19.000 0.045 0.000 1.020 40 A HN 0.755 nan 8.150 nan 0.000 0.494 41 P HA -0.218 nan 4.420 nan 0.000 0.210 41 P C 0.502 177.843 177.300 0.069 0.000 1.151 41 P CA 1.968 65.115 63.100 0.077 0.000 0.949 41 P CB 0.106 31.858 31.700 0.088 0.000 0.786 42 E N -1.197 119.040 120.200 0.062 0.000 2.370 42 E HA 0.108 4.458 4.350 -0.000 0.000 0.194 42 E C 0.107 176.733 176.600 0.045 0.000 1.057 42 E CA 0.091 56.523 56.400 0.053 0.000 1.011 42 E CB -0.070 29.660 29.700 0.050 0.000 1.132 42 E HN 0.297 nan 8.360 nan 0.000 0.450 43 K N -0.614 119.814 120.400 0.046 0.000 2.352 43 K HA 0.549 4.869 4.320 -0.000 0.000 0.240 43 K C 0.292 176.915 176.600 0.038 0.000 1.017 43 K CA -0.944 55.367 56.287 0.039 0.000 0.851 43 K CB 1.768 34.292 32.500 0.040 0.000 1.261 43 K HN 0.055 nan 8.250 nan 0.000 0.451 44 G N 0.368 109.186 108.800 0.031 0.000 2.537 44 G HA2 0.377 4.337 3.960 -0.000 0.000 0.297 44 G HA3 0.377 4.337 3.960 -0.000 0.000 0.297 44 G C -0.174 174.746 174.900 0.034 0.000 1.310 44 G CA -0.873 44.242 45.100 0.025 0.000 1.027 44 G HN 0.382 nan 8.290 nan 0.000 0.505 45 L N -0.076 121.161 121.223 0.024 0.000 2.529 45 L HA 0.194 4.534 4.340 -0.000 0.000 0.287 45 L C 0.547 177.457 176.870 0.066 0.000 1.241 45 L CA 0.560 55.425 54.840 0.041 0.000 0.857 45 L CB 0.501 42.562 42.059 0.003 0.000 1.113 45 L HN 0.703 nan 8.230 nan 0.000 0.504 46 E N 2.435 122.697 120.200 0.103 0.000 2.275 46 E HA 0.172 4.522 4.350 -0.000 0.000 0.270 46 E C -1.459 175.275 176.600 0.225 0.000 0.882 46 E CA -0.865 55.619 56.400 0.140 0.000 0.758 46 E CB 1.177 30.934 29.700 0.095 0.000 1.195 46 E HN 0.440 nan 8.360 nan 0.000 0.419 47 W N 5.363 126.722 121.300 0.099 0.000 2.218 47 W HA 0.312 4.972 4.660 -0.000 0.000 0.326 47 W C -0.499 176.147 176.519 0.212 0.000 1.276 47 W CA -0.039 57.406 57.345 0.166 0.000 1.210 47 W CB 1.254 30.792 29.460 0.130 0.000 1.143 47 W HN 0.435 nan 8.180 nan 0.000 0.563 48 V N 4.096 123.653 119.914 -0.595 0.000 2.854 48 V HA 0.507 4.627 4.120 -0.000 0.000 0.236 48 V C 0.543 176.160 176.094 -0.795 0.000 1.157 48 V CA 0.784 62.812 62.300 -0.454 0.000 1.187 48 V CB -0.224 31.641 31.823 0.070 0.000 0.949 48 V HN 0.727 nan 8.190 nan 0.000 0.488 49 A N -1.023 121.301 122.820 -0.827 0.000 2.608 49 A HA 0.732 5.052 4.320 -0.000 0.000 0.292 49 A C -2.261 175.395 177.584 0.119 0.000 1.066 49 A CA -0.318 51.482 52.037 -0.394 0.000 0.676 49 A CB 1.453 20.467 19.000 0.023 0.000 1.277 49 A HN 0.244 nan 8.150 nan 0.000 0.413 50 Y N 0.906 121.333 120.300 0.211 0.000 2.477 50 Y HA 0.807 5.357 4.550 -0.000 0.000 0.347 50 Y C -0.716 175.159 175.900 -0.041 0.000 0.981 50 Y CA -0.736 57.517 58.100 0.255 0.000 1.033 50 Y CB 1.480 40.308 38.460 0.613 0.000 1.245 50 Y HN 0.978 nan 8.280 nan 0.000 0.455 51 I N 1.786 121.785 120.570 -0.953 0.000 3.631 51 I HA 0.346 4.516 4.170 -0.000 0.000 0.294 51 I C 0.199 175.718 176.117 -0.996 0.000 1.154 51 I CA -0.368 60.471 61.300 -0.769 0.000 1.092 51 I CB 2.025 39.824 38.000 -0.335 0.000 1.367 51 I HN 0.705 nan 8.210 nan 0.000 0.470 52 S N -0.443 115.117 115.700 -0.233 0.000 2.486 52 S HA 0.145 4.615 4.470 -0.000 0.000 0.220 52 S C 1.338 175.843 174.600 -0.158 0.000 1.011 52 S CA 0.424 58.489 58.200 -0.225 0.000 0.921 52 S CB 0.141 63.229 63.200 -0.186 0.000 0.785 52 S HN 0.821 nan 8.310 nan 0.000 0.517 53 G N 0.474 109.199 108.800 -0.125 0.000 3.042 53 G HA2 0.342 4.302 3.960 -0.000 0.000 0.212 53 G HA3 0.342 4.302 3.960 -0.000 0.000 0.212 53 G C 0.483 175.337 174.900 -0.077 0.000 1.166 53 G CA 0.173 45.224 45.100 -0.082 0.000 0.767 53 G HN 0.545 nan 8.290 nan 0.000 0.546 54 S N -0.498 115.134 115.700 -0.113 0.000 3.358 54 S HA -0.277 4.193 4.470 -0.000 0.000 0.309 54 S C 1.902 176.454 174.600 -0.081 0.000 1.247 54 S CA 1.065 59.205 58.200 -0.100 0.000 0.961 54 S CB -1.884 61.291 63.200 -0.042 0.000 1.074 54 S HN 0.833 nan 8.310 nan 0.000 0.625 55 S N -0.937 114.713 115.700 -0.082 0.000 2.470 55 S HA 0.177 4.647 4.470 -0.000 0.000 0.225 55 S C 0.688 175.245 174.600 -0.072 0.000 1.006 55 S CA 0.325 58.492 58.200 -0.055 0.000 0.934 55 S CB 0.183 63.361 63.200 -0.037 0.000 0.778 55 S HN 0.509 nan 8.310 nan 0.000 0.517 56 T N 2.411 116.885 114.554 -0.133 0.000 2.812 56 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 56 T C -0.814 173.678 174.700 -0.346 0.000 0.990 56 T CA -0.388 61.587 62.100 -0.208 0.000 0.960 56 T CB 1.243 70.007 68.868 -0.173 0.000 0.948 56 T HN 0.169 nan 8.240 nan 0.000 0.438 57 I N 3.495 123.841 120.570 -0.373 0.000 2.534 57 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 57 I C -1.442 174.481 176.117 -0.322 0.000 1.077 57 I CA -0.964 60.112 61.300 -0.373 0.000 1.051 57 I CB 1.873 39.735 38.000 -0.230 0.000 1.234 57 I HN 0.514 nan 8.210 nan 0.000 0.425 58 Y N 5.186 125.492 120.300 0.010 0.000 2.468 58 Y HA 0.634 5.184 4.550 -0.000 0.000 0.342 58 Y C -0.784 175.088 175.900 -0.047 0.000 1.021 58 Y CA -1.324 56.896 58.100 0.201 0.000 1.079 58 Y CB 1.594 40.406 38.460 0.587 0.000 1.226 58 Y HN 0.284 nan 8.280 nan 0.000 0.460 59 Y N -0.117 120.476 120.300 0.488 0.000 2.524 59 Y HA 0.694 5.244 4.550 -0.000 0.000 0.347 59 Y C 0.079 176.111 175.900 0.220 0.000 1.005 59 Y CA -1.665 56.543 58.100 0.180 0.000 1.025 59 Y CB 1.622 40.156 38.460 0.123 0.000 1.275 59 Y HN 0.724 nan 8.280 nan 0.000 0.460 60 A N 1.300 124.233 122.820 0.187 0.000 2.425 60 A HA 0.156 4.476 4.320 -0.000 0.000 0.242 60 A C 0.789 178.473 177.584 0.167 0.000 1.077 60 A CA -0.174 52.017 52.037 0.257 0.000 0.781 60 A CB 0.172 19.232 19.000 0.099 0.000 1.020 60 A HN 0.884 nan 8.150 nan 0.000 0.494 61 D N 1.103 121.597 120.400 0.157 0.000 2.149 61 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 61 D C 1.877 178.188 176.300 0.019 0.000 0.990 61 D CA 2.154 56.207 54.000 0.089 0.000 0.839 61 D CB -0.430 40.418 40.800 0.080 0.000 0.948 61 D HN 0.640 nan 8.370 nan 0.000 0.460 62 T N 0.380 114.932 114.554 -0.003 0.000 2.720 62 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 62 T C 1.964 176.547 174.700 -0.194 0.000 1.037 62 T CA 1.669 63.727 62.100 -0.069 0.000 1.144 62 T CB -0.087 68.745 68.868 -0.059 0.000 0.864 62 T HN 0.216 nan 8.240 nan 0.000 0.444 63 V N -1.452 118.280 119.914 -0.303 0.000 3.578 63 V HA 0.439 4.559 4.120 -0.000 0.000 0.290 63 V C 0.515 176.409 176.094 -0.333 0.000 1.376 63 V CA -0.600 61.328 62.300 -0.620 0.000 1.083 63 V CB -0.519 30.544 31.823 -1.267 0.000 0.911 63 V HN 0.122 nan 8.190 nan 0.000 0.433 64 K N 1.740 122.051 120.400 -0.149 0.000 2.436 64 K HA 0.419 4.739 4.320 -0.000 0.000 0.282 64 K C 1.326 177.840 176.600 -0.143 0.000 1.044 64 K CA 1.333 57.551 56.287 -0.114 0.000 1.028 64 K CB -0.087 32.430 32.500 0.028 0.000 0.919 64 K HN 0.768 nan 8.250 nan 0.000 0.474 65 G N 4.055 112.715 108.800 -0.233 0.000 2.213 65 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 65 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 65 G C 0.788 175.641 174.900 -0.079 0.000 0.991 65 G CA 0.369 45.388 45.100 -0.136 0.000 0.629 65 G HN 0.680 nan 8.290 nan 0.000 0.517 66 R N -1.283 119.200 120.500 -0.028 0.000 2.369 66 R HA 0.397 4.737 4.340 -0.000 0.000 0.210 66 R C -0.108 176.383 176.300 0.319 0.000 0.881 66 R CA 0.061 56.239 56.100 0.131 0.000 1.031 66 R CB 0.571 30.991 30.300 0.201 0.000 1.184 66 R HN 0.249 nan 8.270 nan 0.000 0.581 67 F N 0.751 120.582 119.950 -0.197 0.000 2.480 67 F HA 0.437 4.964 4.527 -0.000 0.000 0.329 67 F C 0.166 175.845 175.800 -0.202 0.000 1.091 67 F CA -1.147 56.759 58.000 -0.156 0.000 0.972 67 F CB 2.120 41.077 39.000 -0.072 0.000 1.150 67 F HN -0.333 nan 8.300 nan 0.000 0.467 68 T N 4.422 119.052 114.554 0.125 0.000 2.847 68 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 68 T C -0.476 174.403 174.700 0.298 0.000 0.998 68 T CA -0.370 61.862 62.100 0.220 0.000 0.967 68 T CB 1.131 70.054 68.868 0.091 0.000 0.954 68 T HN 0.493 nan 8.240 nan 0.000 0.441 69 I N 3.711 124.554 120.570 0.455 0.000 2.440 69 I HA 0.640 4.810 4.170 -0.000 0.000 0.294 69 I C -0.067 176.192 176.117 0.236 0.000 0.995 69 I CA 0.193 61.676 61.300 0.305 0.000 1.306 69 I CB 0.685 38.827 38.000 0.236 0.000 1.407 69 I HN 0.796 nan 8.210 nan 0.000 0.501 70 S N 6.623 122.489 115.700 0.276 0.000 2.615 70 S HA 0.741 5.210 4.470 -0.000 0.000 0.269 70 S C -1.098 173.697 174.600 0.326 0.000 1.161 70 S CA -1.131 57.226 58.200 0.261 0.000 0.817 70 S CB 2.040 65.397 63.200 0.263 0.000 1.131 70 S HN 0.863 nan 8.310 nan 0.000 0.467 71 R N -0.257 120.420 120.500 0.295 0.000 2.643 71 R HA 0.621 4.961 4.340 -0.000 0.000 0.269 71 R C -2.322 174.169 176.300 0.319 0.000 1.037 71 R CA -0.701 55.571 56.100 0.287 0.000 0.894 71 R CB 1.496 31.901 30.300 0.176 0.000 1.238 71 R HN 0.571 nan 8.270 nan 0.000 0.459 72 D N 1.727 122.320 120.400 0.322 0.000 2.458 72 D HA 0.173 4.813 4.640 -0.000 0.000 0.258 72 D C -0.163 176.281 176.300 0.240 0.000 1.134 72 D CA -0.410 53.752 54.000 0.270 0.000 0.915 72 D CB 0.967 41.953 40.800 0.310 0.000 1.028 72 D HN 0.494 nan 8.370 nan 0.000 0.508 73 N N 2.251 121.114 118.700 0.272 0.000 2.137 73 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 73 N C -1.105 174.507 175.510 0.169 0.000 1.017 73 N CA 1.013 54.252 53.050 0.316 0.000 0.859 73 N CB -0.647 37.942 38.487 0.170 0.000 1.002 73 N HN 0.517 nan 8.380 nan 0.000 0.428 74 P HA 0.012 nan 4.420 nan 0.000 0.245 74 P C 0.674 177.964 177.300 -0.018 0.000 1.206 74 P CA 0.964 64.080 63.100 0.028 0.000 0.781 74 P CB 0.226 31.942 31.700 0.027 0.000 0.994 75 K N 0.123 120.506 120.400 -0.029 0.000 2.373 75 K HA 0.126 4.446 4.320 -0.000 0.000 0.202 75 K C 0.086 176.541 176.600 -0.242 0.000 1.025 75 K CA -0.141 56.100 56.287 -0.077 0.000 1.115 75 K CB -0.308 32.197 32.500 0.009 0.000 0.858 75 K HN -0.269 nan 8.250 nan 0.000 0.525 76 N N 1.156 119.616 118.700 -0.400 0.000 2.710 76 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 76 N C -1.503 173.262 175.510 -1.241 0.000 1.059 76 N CA 1.467 53.923 53.050 -0.989 0.000 0.720 76 N CB -0.927 37.172 38.487 -0.647 0.000 0.983 76 N HN 0.205 nan 8.380 nan 0.000 0.544 77 T N -0.263 113.755 114.554 -0.894 0.000 2.893 77 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 77 T C -0.463 173.964 174.700 -0.455 0.000 1.028 77 T CA -0.656 61.038 62.100 -0.676 0.000 0.995 77 T CB 2.379 70.893 68.868 -0.589 0.000 1.051 77 T HN 0.126 nan 8.240 nan 0.000 0.470 78 L N 2.247 123.220 121.223 -0.418 0.000 2.346 78 L HA 0.836 5.176 4.340 -0.000 0.000 0.274 78 L C -1.823 174.854 176.870 -0.322 0.000 1.007 78 L CA -0.544 54.222 54.840 -0.122 0.000 0.818 78 L CB 1.007 43.095 42.059 0.047 0.000 1.284 78 L HN 0.570 nan 8.230 nan 0.000 0.424 79 F N 4.412 124.595 119.950 0.389 0.000 2.593 79 F HA 0.662 5.189 4.527 -0.000 0.000 0.320 79 F C -0.706 175.252 175.800 0.263 0.000 1.060 79 F CA -0.838 57.337 58.000 0.291 0.000 0.940 79 F CB 1.922 40.999 39.000 0.129 0.000 1.268 79 F HN 0.225 nan 8.300 nan 0.000 0.475 80 L N 3.125 124.407 121.223 0.097 0.000 2.568 80 L HA 0.382 4.722 4.340 -0.000 0.000 0.262 80 L C -1.291 175.380 176.870 -0.332 0.000 0.980 80 L CA -0.412 54.228 54.840 -0.334 0.000 0.882 80 L CB 1.304 42.596 42.059 -1.278 0.000 1.198 80 L HN 0.764 nan 8.230 nan 0.000 0.425 81 Q N 4.150 123.833 119.800 -0.197 0.000 2.259 81 Q HA 0.730 5.070 4.340 -0.000 0.000 0.246 81 Q C -1.675 174.079 176.000 -0.409 0.000 0.920 81 Q CA 0.069 55.726 55.803 -0.243 0.000 0.895 81 Q CB 1.471 30.132 28.738 -0.129 0.000 1.220 81 Q HN 0.677 nan 8.270 nan 0.000 0.439 82 L N 3.427 124.676 121.223 0.043 0.000 2.849 82 L HA 0.401 4.741 4.340 -0.000 0.000 0.256 82 L C -0.913 176.005 176.870 0.079 0.000 0.951 82 L CA -0.341 54.541 54.840 0.070 0.000 1.003 82 L CB 1.754 43.820 42.059 0.011 0.000 1.408 82 L HN 0.607 nan 8.230 nan 0.000 0.463 83 R N 0.429 120.993 120.500 0.107 0.000 2.404 83 R HA 0.293 4.633 4.340 -0.000 0.000 0.291 83 R C 1.401 177.762 176.300 0.100 0.000 1.025 83 R CA 0.159 56.310 56.100 0.086 0.000 0.991 83 R CB 1.536 31.883 30.300 0.078 0.000 1.053 83 R HN 0.732 nan 8.270 nan 0.000 0.479 84 S N 1.373 117.124 115.700 0.086 0.000 2.413 84 S HA -0.250 4.220 4.470 -0.000 0.000 0.237 84 S C 1.167 175.831 174.600 0.107 0.000 1.044 84 S CA 1.568 59.825 58.200 0.095 0.000 1.024 84 S CB -0.253 62.995 63.200 0.080 0.000 0.829 84 S HN 0.628 nan 8.310 nan 0.000 0.475 85 E N 1.624 121.882 120.200 0.097 0.000 2.401 85 E HA -0.057 4.293 4.350 -0.000 0.000 0.199 85 E C 1.049 177.729 176.600 0.134 0.000 1.023 85 E CA 1.113 57.570 56.400 0.096 0.000 0.859 85 E CB -0.365 29.378 29.700 0.071 0.000 0.780 85 E HN 0.628 nan 8.360 nan 0.000 0.523 86 D N -0.465 120.046 120.400 0.185 0.000 2.348 86 D HA -0.021 4.619 4.640 -0.000 0.000 0.211 86 D C -0.082 176.413 176.300 0.325 0.000 0.998 86 D CA 0.432 54.618 54.000 0.310 0.000 0.873 86 D CB -0.067 40.951 40.800 0.363 0.000 0.925 86 D HN -0.037 nan 8.370 nan 0.000 0.524 87 T N 1.520 116.201 114.554 0.211 0.000 2.751 87 T HA 0.456 4.806 4.350 -0.000 0.000 0.279 87 T C 0.155 174.956 174.700 0.167 0.000 0.941 87 T CA 0.116 62.329 62.100 0.189 0.000 1.192 87 T CB 0.125 69.080 68.868 0.144 0.000 0.883 87 T HN 0.154 nan 8.240 nan 0.000 0.534 88 A N 4.059 126.999 122.820 0.200 0.000 2.511 88 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 88 A C -1.203 176.398 177.584 0.028 0.000 1.098 88 A CA -1.012 51.050 52.037 0.041 0.000 0.643 88 A CB 1.027 19.939 19.000 -0.147 0.000 1.302 88 A HN 0.637 nan 8.150 nan 0.000 0.446 89 M N 0.896 120.455 119.600 -0.069 0.000 2.144 89 M HA 0.635 5.115 4.480 -0.000 0.000 0.356 89 M C -1.805 174.313 176.300 -0.303 0.000 1.217 89 M CA 0.120 55.349 55.300 -0.119 0.000 1.087 89 M CB 0.165 32.695 32.600 -0.117 0.000 1.609 89 M HN 0.499 nan 8.290 nan 0.000 0.467 90 Y N 4.610 124.801 120.300 -0.181 0.000 2.330 90 Y HA 0.536 5.086 4.550 -0.000 0.000 0.336 90 Y C -1.285 174.605 175.900 -0.016 0.000 1.036 90 Y CA -0.082 58.042 58.100 0.041 0.000 1.125 90 Y CB 1.051 39.571 38.460 0.100 0.000 1.194 90 Y HN 0.548 nan 8.280 nan 0.000 0.469 91 Y N 1.477 122.092 120.300 0.525 0.000 2.442 91 Y HA 0.514 5.064 4.550 -0.000 0.000 0.344 91 Y C -0.003 175.983 175.900 0.142 0.000 0.976 91 Y CA -1.531 56.760 58.100 0.317 0.000 1.040 91 Y CB 1.179 39.757 38.460 0.196 0.000 1.228 91 Y HN 0.723 nan 8.280 nan 0.000 0.451 92 c N 0.577 119.091 118.600 -0.143 0.000 2.347 92 c HA 1.022 5.592 4.570 -0.000 0.000 0.366 92 c C 0.178 174.181 174.090 -0.146 0.000 1.241 92 c CA -0.664 55.286 56.329 -0.630 0.000 2.360 92 c CB 0.577 42.461 42.510 -1.043 0.000 2.290 92 c HN 1.065 nan 8.230 nan 0.000 0.587 93 A N 0.786 123.525 122.820 -0.135 0.000 2.589 93 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 93 A C -0.577 176.952 177.584 -0.092 0.000 1.062 93 A CA -0.692 51.323 52.037 -0.036 0.000 0.686 93 A CB 0.908 19.949 19.000 0.069 0.000 1.282 93 A HN 1.051 nan 8.150 nan 0.000 0.404 94 R N 0.369 120.781 120.500 -0.146 0.000 2.707 94 R HA 0.379 4.719 4.340 -0.000 0.000 0.270 94 R C 1.572 177.805 176.300 -0.111 0.000 1.083 94 R CA 0.840 56.820 56.100 -0.201 0.000 1.182 94 R CB 0.544 30.566 30.300 -0.463 0.000 1.084 94 R HN 0.980 nan 8.270 nan 0.000 0.528 95 G N 0.786 109.580 108.800 -0.011 0.000 2.462 95 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 95 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 95 G C 0.528 175.519 174.900 0.152 0.000 1.121 95 G CA 1.107 46.265 45.100 0.098 0.000 0.758 95 G HN 0.842 nan 8.290 nan 0.000 0.559 96 D N -1.763 118.695 120.400 0.097 0.000 2.424 96 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 96 D C 0.022 176.430 176.300 0.180 0.000 1.150 96 D CA -1.213 52.876 54.000 0.149 0.000 0.831 96 D CB -0.699 40.213 40.800 0.186 0.000 0.981 96 D HN 0.319 nan 8.370 nan 0.000 0.500 97 Y N -0.257 120.119 120.300 0.128 0.000 3.225 97 Y HA -0.299 4.251 4.550 -0.000 0.000 0.211 97 Y C -0.212 175.705 175.900 0.027 0.000 1.223 97 Y CA -0.047 58.089 58.100 0.060 0.000 1.284 97 Y CB -2.916 35.549 38.460 0.009 0.000 1.367 97 Y HN 0.263 nan 8.280 nan 0.000 0.566 98 Y N 1.193 121.479 120.300 -0.022 0.000 2.620 98 Y HA 0.392 4.942 4.550 0.000 0.000 0.330 98 Y C 1.298 177.160 175.900 -0.064 0.000 1.186 98 Y CA -0.142 57.914 58.100 -0.072 0.000 1.467 98 Y CB 0.499 38.841 38.460 -0.197 0.000 1.262 98 Y HN 0.312 nan 8.280 nan 0.000 0.550 99 G N 3.238 111.820 108.800 -0.362 0.000 2.554 99 G HA2 0.418 4.378 3.960 -0.000 0.000 0.238 99 G HA3 0.418 4.378 3.960 -0.000 0.000 0.238 99 G C 0.103 174.999 174.900 -0.008 0.000 1.259 99 G CA 0.173 45.159 45.100 -0.190 0.000 0.843 99 G HN 1.110 nan 8.290 nan 0.000 0.582 100 G N -0.717 108.061 108.800 -0.037 0.000 2.793 100 G HA2 0.770 4.730 3.960 -0.000 0.000 0.248 100 G HA3 0.770 4.730 3.960 -0.000 0.000 0.248 100 G C -0.548 174.223 174.900 -0.215 0.000 1.198 100 G CA 0.174 45.224 45.100 -0.082 0.000 0.865 100 G HN 1.284 nan 8.290 nan 0.000 0.534 101 A N -1.342 121.235 122.820 -0.406 0.000 2.264 101 A HA 0.590 4.910 4.320 -0.000 0.000 0.304 101 A C 0.700 177.982 177.584 -0.503 0.000 1.100 101 A CA -0.442 51.107 52.037 -0.813 0.000 0.839 101 A CB 0.451 18.245 19.000 -2.011 0.000 1.121 101 A HN 0.641 nan 8.150 nan 0.000 0.496 102 Y N -0.159 119.803 120.300 -0.564 0.000 2.315 102 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 102 Y C 1.983 177.845 175.900 -0.063 0.000 1.154 102 Y CA 1.805 59.777 58.100 -0.214 0.000 1.229 102 Y CB -0.429 37.977 38.460 -0.090 0.000 0.980 102 Y HN 0.929 nan 8.280 nan 0.000 0.540 103 W N -0.792 120.599 121.300 0.151 0.000 2.576 103 W HA 0.458 5.118 4.660 -0.000 0.000 0.270 103 W C 1.033 177.584 176.519 0.053 0.000 1.255 103 W CA 0.913 58.297 57.345 0.064 0.000 1.314 103 W CB -0.663 28.826 29.460 0.048 0.000 1.101 103 W HN 0.077 nan 8.180 nan 0.000 0.595 104 G N -0.070 108.816 108.800 0.143 0.000 2.441 104 G HA2 0.289 4.249 3.960 -0.000 0.000 0.222 104 G HA3 0.289 4.249 3.960 -0.000 0.000 0.222 104 G C -1.789 173.198 174.900 0.146 0.000 1.254 104 G CA -0.795 44.418 45.100 0.188 0.000 0.959 104 G HN 0.142 nan 8.290 nan 0.000 0.474 105 Q N -0.472 119.472 119.800 0.239 0.000 2.305 105 Q HA 0.621 4.961 4.340 -0.000 0.000 0.271 105 Q C 0.099 176.317 176.000 0.363 0.000 1.046 105 Q CA 1.223 57.200 55.803 0.290 0.000 0.798 105 Q CB 1.695 30.602 28.738 0.282 0.000 1.286 105 Q HN 2.554 nan 8.270 nan 0.000 0.435 106 G N 1.063 110.018 108.800 0.258 0.000 2.728 106 G HA2 0.005 3.965 3.960 -0.000 0.000 0.294 106 G HA3 0.005 3.965 3.960 -0.000 0.000 0.294 106 G C -0.970 173.925 174.900 -0.009 0.000 1.342 106 G CA -0.352 44.633 45.100 -0.193 0.000 0.866 106 G HN 0.851 nan 8.290 nan 0.000 0.534 107 T N -0.554 113.966 114.554 -0.056 0.000 3.109 107 T HA 0.514 4.864 4.350 -0.000 0.000 0.311 107 T C -0.639 174.087 174.700 0.043 0.000 1.011 107 T CA -0.061 62.065 62.100 0.044 0.000 1.026 107 T CB 0.994 69.926 68.868 0.107 0.000 1.047 107 T HN 1.725 nan 8.240 nan 0.000 0.448 108 L N 6.713 127.945 121.223 0.015 0.000 2.349 108 L HA 0.806 5.146 4.340 -0.000 0.000 0.275 108 L C -0.504 176.387 176.870 0.036 0.000 1.115 108 L CA -0.056 54.806 54.840 0.037 0.000 0.820 108 L CB 1.103 43.158 42.059 -0.005 0.000 1.135 108 L HN 0.496 nan 8.230 nan 0.000 0.445 109 V N 3.907 123.879 119.914 0.096 0.000 2.525 109 V HA 0.648 4.768 4.120 -0.000 0.000 0.299 109 V C -0.480 175.662 176.094 0.080 0.000 1.034 109 V CA -0.005 62.318 62.300 0.037 0.000 0.863 109 V CB 1.808 33.593 31.823 -0.064 0.000 0.999 109 V HN 0.907 nan 8.190 nan 0.000 0.423 110 T N 5.872 120.450 114.554 0.039 0.000 2.824 110 T HA 0.610 4.960 4.350 -0.000 0.000 0.280 110 T C -0.345 174.411 174.700 0.093 0.000 0.995 110 T CA -0.372 61.770 62.100 0.069 0.000 1.009 110 T CB 1.557 70.428 68.868 0.004 0.000 0.955 110 T HN 0.699 nan 8.240 nan 0.000 0.452 111 V N 3.083 123.071 119.914 0.124 0.000 2.294 111 V HA 0.693 4.813 4.120 -0.000 0.000 0.272 111 V C 0.233 176.418 176.094 0.151 0.000 1.027 111 V CA -0.056 62.312 62.300 0.113 0.000 0.823 111 V CB 0.620 32.502 31.823 0.098 0.000 1.030 111 V HN 1.010 nan 8.190 nan 0.000 0.457 112 S N 3.091 118.898 115.700 0.178 0.000 3.047 112 S HA 0.790 5.260 4.470 -0.000 0.000 0.308 112 S C -0.119 174.567 174.600 0.144 0.000 1.245 112 S CA 0.346 58.662 58.200 0.193 0.000 1.109 112 S CB 0.728 64.144 63.200 0.361 0.000 1.417 112 S HN 0.968 nan 8.310 nan 0.000 0.555 116 T N 2.630 117.341 114.554 0.262 0.000 2.916 116 T HA 0.395 4.745 4.350 -0.000 0.000 0.303 116 T C -0.405 174.458 174.700 0.272 0.000 1.025 116 T CA 0.469 62.776 62.100 0.345 0.000 1.142 116 T CB 0.358 69.353 68.868 0.212 0.000 0.947 116 T HN 0.525 nan 8.240 nan 0.000 0.544 117 T N 2.283 117.051 114.554 0.358 0.000 2.991 117 T HA 0.591 4.941 4.350 -0.000 0.000 0.303 117 T C -0.157 174.713 174.700 0.283 0.000 1.015 117 T CA -0.687 61.564 62.100 0.252 0.000 1.007 117 T CB 1.466 70.452 68.868 0.198 0.000 1.034 117 T HN 0.764 nan 8.240 nan 0.000 0.446 118 A N 5.149 128.093 122.820 0.205 0.000 2.407 118 A HA 0.688 5.008 4.320 -0.000 0.000 0.248 118 A C -2.105 175.538 177.584 0.099 0.000 1.082 118 A CA -1.130 51.017 52.037 0.183 0.000 0.785 118 A CB -0.154 18.915 19.000 0.114 0.000 1.020 118 A HN 0.539 nan 8.150 nan 0.000 0.489 119 P HA 0.310 nan 4.420 nan 0.000 0.278 119 P C -0.703 176.555 177.300 -0.070 0.000 1.266 119 P CA -0.389 62.719 63.100 0.014 0.000 0.807 119 P CB 1.148 32.783 31.700 -0.108 0.000 1.094 120 S N -0.119 115.491 115.700 -0.150 0.000 2.530 120 S HA 0.361 4.831 4.470 -0.000 0.000 0.322 120 S C -0.160 174.070 174.600 -0.618 0.000 1.085 120 S CA -0.624 57.341 58.200 -0.391 0.000 1.096 120 S CB 0.808 63.770 63.200 -0.398 0.000 0.988 120 S HN 0.174 nan 8.310 nan 0.000 0.466 121 V N 4.466 124.060 119.914 -0.532 0.000 2.439 121 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 121 V C -1.192 174.649 176.094 -0.421 0.000 1.039 121 V CA -0.444 61.624 62.300 -0.386 0.000 0.913 121 V CB 0.367 32.064 31.823 -0.209 0.000 0.983 121 V HN 0.772 nan 8.190 nan 0.000 0.460 122 Y N 5.423 125.738 120.300 0.024 0.000 2.391 122 Y HA 0.530 5.080 4.550 -0.000 0.000 0.341 122 Y C -2.344 173.585 175.900 0.048 0.000 0.965 122 Y CA -3.148 54.975 58.100 0.037 0.000 1.067 122 Y CB 2.222 40.708 38.460 0.044 0.000 1.199 122 Y HN 0.423 nan 8.280 nan 0.000 0.450 123 P HA 0.281 nan 4.420 nan 0.000 0.286 123 P C -0.943 176.452 177.300 0.159 0.000 1.269 123 P CA -0.196 63.009 63.100 0.175 0.000 0.787 123 P CB 1.377 33.174 31.700 0.162 0.000 0.920 124 L N 2.987 124.298 121.223 0.148 0.000 2.287 124 L HA 0.549 4.889 4.340 -0.000 0.000 0.280 124 L C 0.774 177.663 176.870 0.032 0.000 1.055 124 L CA -0.656 54.241 54.840 0.095 0.000 0.863 124 L CB 0.902 43.021 42.059 0.101 0.000 1.245 124 L HN 0.364 nan 8.230 nan 0.000 0.432 125 A N 4.916 127.763 122.820 0.044 0.000 2.282 125 A HA 0.743 5.063 4.320 -0.000 0.000 0.319 125 A C -2.048 175.547 177.584 0.018 0.000 1.121 125 A CA -1.458 50.586 52.037 0.012 0.000 0.836 125 A CB 0.980 20.088 19.000 0.181 0.000 1.146 125 A HN 0.405 nan 8.150 nan 0.000 0.494 126 P HA -0.046 nan 4.420 nan 0.000 0.198 126 P C 1.262 178.607 177.300 0.074 0.000 1.043 126 P CA 1.995 65.117 63.100 0.037 0.000 0.892 126 P CB 0.134 31.869 31.700 0.059 0.000 0.701 127 V N -3.023 116.957 119.914 0.109 0.000 0.414 127 V HA -0.357 3.763 4.120 -0.000 0.000 0.092 127 V C 1.526 177.655 176.094 0.058 0.000 2.653 127 V CA 2.479 64.830 62.300 0.085 0.000 3.769 127 V CB -1.884 29.980 31.823 0.068 0.000 1.032 127 V HN 0.500 nan 8.190 nan 0.000 1.086 128 C N -1.959 117.369 119.300 0.046 0.000 2.646 128 C HA 0.647 5.107 4.460 -0.000 0.000 0.428 128 C C 2.126 177.130 174.990 0.025 0.000 1.492 128 C CA 0.548 59.584 59.018 0.030 0.000 2.538 128 C CB -0.319 27.433 27.740 0.020 0.000 2.609 128 C HN 2.078 nan 8.230 nan 0.000 0.594 129 G N 3.910 112.720 108.800 0.016 0.000 2.042 129 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.249 129 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.249 129 G C -0.052 174.843 174.900 -0.009 0.000 0.736 129 G CA 1.298 46.396 45.100 -0.004 0.000 0.950 129 G HN 0.777 nan 8.290 nan 0.000 0.402 134 T N -0.812 113.741 114.554 -0.001 0.000 3.676 134 T HA 0.552 4.902 4.350 -0.000 0.000 0.305 134 T C 0.639 175.341 174.700 0.005 0.000 0.871 134 T CA 0.773 62.874 62.100 0.001 0.000 1.057 134 T CB 0.022 68.890 68.868 -0.001 0.000 1.136 134 T HN 1.348 nan 8.240 nan 0.000 0.560 135 G N 0.809 109.613 108.800 0.007 0.000 2.927 135 G HA2 0.287 4.247 3.960 -0.000 0.000 0.111 135 G HA3 0.287 4.247 3.960 -0.000 0.000 0.111 135 G C -0.381 174.527 174.900 0.014 0.000 1.198 135 G CA 0.476 45.582 45.100 0.010 0.000 1.382 135 G HN 0.104 nan 8.290 nan 0.000 0.663 136 S N 1.207 116.915 115.700 0.014 0.000 2.743 136 S HA 0.414 4.884 4.470 -0.000 0.000 0.230 136 S C 0.316 174.928 174.600 0.021 0.000 0.950 136 S CA 0.518 58.729 58.200 0.019 0.000 0.976 136 S CB -0.349 62.860 63.200 0.016 0.000 0.779 136 S HN 0.926 nan 8.310 nan 0.000 0.487 137 S N 0.579 116.288 115.700 0.015 0.000 2.502 137 S HA 0.656 5.126 4.470 -0.000 0.000 0.304 137 S C -0.651 173.952 174.600 0.004 0.000 1.097 137 S CA -0.802 57.403 58.200 0.008 0.000 1.045 137 S CB 1.844 65.041 63.200 -0.004 0.000 1.019 137 S HN 0.072 nan 8.310 nan 0.000 0.481 138 V N 3.169 123.084 119.914 0.002 0.000 2.483 138 V HA 0.787 4.907 4.120 -0.000 0.000 0.295 138 V C -0.121 175.912 176.094 -0.102 0.000 1.035 138 V CA -0.155 62.134 62.300 -0.018 0.000 0.896 138 V CB 1.576 33.431 31.823 0.053 0.000 0.986 138 V HN 1.182 nan 8.190 nan 0.000 0.447 139 T N 5.533 120.015 114.554 -0.120 0.000 2.824 139 T HA 0.789 5.139 4.350 -0.000 0.000 0.280 139 T C -0.828 173.726 174.700 -0.245 0.000 0.995 139 T CA -0.659 61.340 62.100 -0.169 0.000 1.009 139 T CB 1.447 70.262 68.868 -0.088 0.000 0.955 139 T HN 0.441 nan 8.240 nan 0.000 0.452 140 L N 1.808 122.824 121.223 -0.345 0.000 2.279 140 L HA 0.972 5.312 4.340 -0.000 0.000 0.262 140 L C 0.710 177.462 176.870 -0.198 0.000 1.019 140 L CA -0.432 54.189 54.840 -0.366 0.000 0.823 140 L CB 1.937 43.645 42.059 -0.584 0.000 1.358 140 L HN 1.122 nan 8.230 nan 0.000 0.432 141 G N -1.482 107.328 108.800 0.017 0.000 2.866 141 G HA2 0.627 4.587 3.960 -0.000 0.000 0.289 141 G HA3 0.627 4.587 3.960 -0.000 0.000 0.289 141 G C -2.058 173.112 174.900 0.451 0.000 1.396 141 G CA -0.508 44.745 45.100 0.256 0.000 0.848 141 G HN 0.675 nan 8.290 nan 0.000 0.515 142 c N -0.216 118.631 118.600 0.411 0.000 2.811 142 c HA 0.686 5.256 4.570 -0.000 0.000 0.352 142 c C -1.464 172.737 174.090 0.185 0.000 1.098 142 c CA -0.671 55.792 56.329 0.222 0.000 1.295 142 c CB 0.533 43.031 42.510 -0.021 0.000 1.758 142 c HN 0.834 nan 8.230 nan 0.000 0.488 143 L N 6.536 127.859 121.223 0.168 0.000 2.298 143 L HA 0.738 5.078 4.340 -0.000 0.000 0.284 143 L C -0.716 176.224 176.870 0.117 0.000 1.013 143 L CA -0.008 54.939 54.840 0.179 0.000 0.824 143 L CB 1.642 43.842 42.059 0.235 0.000 1.221 143 L HN 0.513 nan 8.230 nan 0.000 0.418 144 V N 6.060 126.040 119.914 0.110 0.000 2.304 144 V HA 0.426 4.546 4.120 -0.000 0.000 0.269 144 V C -0.015 176.198 176.094 0.199 0.000 1.036 144 V CA -0.585 61.764 62.300 0.081 0.000 0.840 144 V CB 0.459 32.316 31.823 0.057 0.000 1.036 144 V HN 0.821 nan 8.190 nan 0.000 0.466 145 K N 2.472 122.952 120.400 0.134 0.000 2.340 145 K HA 0.825 5.145 4.320 -0.000 0.000 0.244 145 K C 0.418 177.097 176.600 0.132 0.000 0.973 145 K CA -0.315 56.065 56.287 0.154 0.000 0.828 145 K CB 2.111 34.709 32.500 0.164 0.000 1.226 145 K HN 0.825 nan 8.250 nan 0.000 0.437 146 G N 1.658 110.501 108.800 0.072 0.000 2.324 146 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.292 146 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.292 146 G C -0.811 174.161 174.900 0.120 0.000 1.079 146 G CA 0.825 45.959 45.100 0.056 0.000 1.026 146 G HN 0.784 nan 8.290 nan 0.000 0.506 147 Y N -2.037 118.299 120.300 0.060 0.000 2.602 147 Y HA 0.898 5.448 4.550 -0.000 0.000 0.342 147 Y C -0.643 175.400 175.900 0.238 0.000 1.029 147 Y CA -3.290 54.817 58.100 0.011 0.000 1.080 147 Y CB 1.573 39.858 38.460 -0.292 0.000 1.284 147 Y HN 0.590 nan 8.280 nan 0.000 0.485 148 F N 2.735 122.867 119.950 0.303 0.000 2.680 148 F HA 0.582 5.109 4.527 -0.000 0.000 0.315 148 F C -3.105 172.952 175.800 0.427 0.000 1.099 148 F CA -1.728 56.492 58.000 0.367 0.000 1.033 148 F CB 2.206 41.332 39.000 0.209 0.000 1.285 148 F HN 0.474 nan 8.300 nan 0.000 0.457 149 P HA 0.263 nan 4.420 nan 0.000 0.310 149 P C -1.010 176.210 177.300 -0.134 0.000 1.309 149 P CA -0.267 62.353 63.100 -0.800 0.000 0.769 149 P CB 1.362 32.546 31.700 -0.860 0.000 1.327 150 E N 0.172 120.152 120.200 -0.366 0.000 2.374 150 E HA 0.280 4.630 4.350 -0.000 0.000 0.260 150 E C -1.765 174.754 176.600 -0.135 0.000 1.101 150 E CA -1.188 55.047 56.400 -0.276 0.000 0.907 150 E CB 0.192 29.598 29.700 -0.491 0.000 1.014 150 E HN 0.416 nan 8.360 nan 0.000 0.427 151 P HA 0.367 nan 4.420 nan 0.000 0.292 151 P C -0.924 176.309 177.300 -0.111 0.000 1.304 151 P CA -0.579 62.456 63.100 -0.108 0.000 0.848 151 P CB 1.387 33.031 31.700 -0.092 0.000 1.260 152 V N -0.344 119.440 119.914 -0.216 0.000 2.709 152 V HA 0.371 4.491 4.120 -0.000 0.000 0.308 152 V C -0.116 175.869 176.094 -0.181 0.000 1.062 152 V CA -0.305 61.817 62.300 -0.296 0.000 0.901 152 V CB 2.221 33.663 31.823 -0.634 0.000 1.003 152 V HN 0.584 nan 8.190 nan 0.000 0.425 153 T N 6.034 120.496 114.554 -0.153 0.000 2.795 153 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 153 T C -0.494 174.122 174.700 -0.140 0.000 0.980 153 T CA -0.090 61.942 62.100 -0.114 0.000 1.012 153 T CB 1.201 70.013 68.868 -0.093 0.000 0.936 153 T HN 0.521 nan 8.240 nan 0.000 0.457 163 S N -0.189 115.530 115.700 0.032 0.000 3.420 163 S HA -0.204 4.266 4.470 -0.000 0.000 0.367 163 S C 1.379 175.984 174.600 0.009 0.000 1.063 163 S CA 1.889 60.094 58.200 0.007 0.000 1.073 163 S CB -1.208 61.998 63.200 0.010 0.000 0.905 163 S HN 1.095 nan 8.310 nan 0.000 0.485 164 G N -1.071 107.745 108.800 0.027 0.000 2.234 164 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.235 164 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.235 164 G C 0.919 175.832 174.900 0.021 0.000 0.997 164 G CA 0.643 45.751 45.100 0.013 0.000 0.623 164 G HN 0.782 nan 8.290 nan 0.000 0.514 165 S N -0.465 115.257 115.700 0.037 0.000 2.368 165 S HA 0.066 4.536 4.470 -0.000 0.000 0.225 165 S C 0.994 175.617 174.600 0.039 0.000 1.030 165 S CA 1.189 59.409 58.200 0.033 0.000 0.999 165 S CB -0.022 63.203 63.200 0.041 0.000 0.844 165 S HN 0.672 nan 8.310 nan 0.000 0.459 166 L N 2.879 124.146 121.223 0.073 0.000 2.334 166 L HA 0.321 4.661 4.340 -0.000 0.000 0.286 166 L C 0.764 177.666 176.870 0.054 0.000 1.108 166 L CA -0.095 54.781 54.840 0.059 0.000 0.875 166 L CB 0.118 42.233 42.059 0.093 0.000 1.246 166 L HN 0.155 nan 8.230 nan 0.000 0.439 167 S N 0.594 116.295 115.700 0.002 0.000 2.554 167 S HA 0.193 4.663 4.470 -0.000 0.000 0.227 167 S C 0.843 175.405 174.600 -0.065 0.000 1.050 167 S CA -0.019 58.172 58.200 -0.016 0.000 0.927 167 S CB 0.015 63.203 63.200 -0.021 0.000 0.859 167 S HN 0.536 nan 8.310 nan 0.000 0.494 168 S N 1.072 116.726 115.700 -0.076 0.000 2.537 168 S HA 0.609 5.079 4.470 -0.000 0.000 0.275 168 S C 0.644 175.153 174.600 -0.151 0.000 1.272 168 S CA 0.530 58.669 58.200 -0.102 0.000 1.050 168 S CB 0.118 63.275 63.200 -0.072 0.000 0.961 168 S HN 1.459 nan 8.310 nan 0.000 0.496 172 H N 3.964 122.911 119.070 -0.206 0.000 2.547 172 H HA 0.556 5.112 4.556 -0.000 0.000 0.342 172 H C -0.753 174.272 175.328 -0.505 0.000 1.048 172 H CA -0.387 55.418 56.048 -0.405 0.000 1.204 172 H CB 2.234 31.617 29.762 -0.631 0.000 1.493 172 H HN 0.650 nan 8.280 nan 0.000 0.511 173 T N 5.070 119.455 114.554 -0.282 0.000 2.821 173 T HA 0.248 4.598 4.350 -0.000 0.000 0.307 173 T C 0.098 174.677 174.700 -0.201 0.000 1.034 173 T CA -0.624 61.384 62.100 -0.154 0.000 0.953 173 T CB -0.218 68.647 68.868 -0.006 0.000 0.968 173 T HN 0.201 nan 8.240 nan 0.000 0.462 174 F N 4.891 124.920 119.950 0.131 0.000 2.443 174 F HA 0.314 4.841 4.527 -0.000 0.000 0.353 174 F C -1.374 174.484 175.800 0.096 0.000 1.101 174 F CA -2.441 55.620 58.000 0.102 0.000 1.226 174 F CB -0.069 38.983 39.000 0.086 0.000 1.140 174 F HN 0.311 nan 8.300 nan 0.000 0.557 175 P HA 0.042 nan 4.420 nan 0.000 0.266 175 P C -0.687 176.723 177.300 0.184 0.000 1.193 175 P CA -0.261 62.940 63.100 0.168 0.000 0.770 175 P CB 0.465 32.250 31.700 0.142 0.000 0.836 176 A N 3.011 125.929 122.820 0.163 0.000 2.477 176 A HA 0.296 4.616 4.320 -0.000 0.000 0.246 176 A C 0.058 177.789 177.584 0.245 0.000 1.078 176 A CA -0.107 52.051 52.037 0.201 0.000 0.770 176 A CB -0.155 18.921 19.000 0.127 0.000 1.011 176 A HN 0.380 nan 8.150 nan 0.000 0.494 177 V N 4.155 124.200 119.914 0.218 0.000 2.409 177 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 177 V C -0.221 175.905 176.094 0.053 0.000 1.020 177 V CA -0.499 61.886 62.300 0.143 0.000 0.848 177 V CB 1.336 33.205 31.823 0.077 0.000 0.990 177 V HN 0.819 nan 8.190 nan 0.000 0.430 178 L N 4.980 126.164 121.223 -0.065 0.000 2.313 178 L HA 0.467 4.807 4.340 -0.000 0.000 0.282 178 L C -0.067 176.687 176.870 -0.194 0.000 1.092 178 L CA 0.747 55.368 54.840 -0.365 0.000 0.831 178 L CB 0.881 42.649 42.059 -0.484 0.000 1.159 178 L HN 0.799 nan 8.230 nan 0.000 0.442 179 Q N 3.987 123.675 119.800 -0.188 0.000 2.309 179 Q HA 0.623 4.963 4.340 -0.000 0.000 0.270 179 Q C -0.835 175.090 176.000 -0.125 0.000 1.023 179 Q CA -0.346 55.388 55.803 -0.114 0.000 0.758 179 Q CB 1.191 29.885 28.738 -0.074 0.000 1.247 179 Q HN 0.969 nan 8.270 nan 0.000 0.455 184 L N 0.125 121.222 121.223 -0.210 0.000 2.376 184 L HA 0.542 4.882 4.340 -0.000 0.000 0.258 184 L C -0.913 175.747 176.870 -0.351 0.000 1.013 184 L CA -0.878 53.872 54.840 -0.149 0.000 0.822 184 L CB 1.953 43.963 42.059 -0.082 0.000 1.388 184 L HN -0.165 nan 8.230 nan 0.000 0.413 185 Y N -0.601 119.451 120.300 -0.414 0.000 2.496 185 Y HA 0.688 5.238 4.550 -0.000 0.000 0.331 185 Y C 0.007 175.524 175.900 -0.638 0.000 1.140 185 Y CA -0.566 57.142 58.100 -0.653 0.000 1.166 185 Y CB 2.362 40.120 38.460 -1.171 0.000 1.249 185 Y HN 0.361 nan 8.280 nan 0.000 0.479 186 T N 3.567 118.053 114.554 -0.113 0.000 2.916 186 T HA 0.617 4.967 4.350 -0.000 0.000 0.298 186 T C -1.519 173.279 174.700 0.164 0.000 1.031 186 T CA -0.641 61.488 62.100 0.049 0.000 0.993 186 T CB 1.402 70.302 68.868 0.054 0.000 1.045 186 T HN 0.564 nan 8.240 nan 0.000 0.454 187 L N 2.117 123.496 121.223 0.260 0.000 2.359 187 L HA 0.930 5.270 4.340 -0.000 0.000 0.256 187 L C -1.267 175.743 176.870 0.233 0.000 1.026 187 L CA -0.384 54.612 54.840 0.260 0.000 0.828 187 L CB 2.177 44.410 42.059 0.291 0.000 1.406 187 L HN 0.852 nan 8.230 nan 0.000 0.413 188 S N 0.847 116.715 115.700 0.279 0.000 2.543 188 S HA 0.671 5.141 4.470 -0.000 0.000 0.274 188 S C -1.200 173.654 174.600 0.423 0.000 1.149 188 S CA -0.681 57.705 58.200 0.310 0.000 0.866 188 S CB 1.486 64.859 63.200 0.288 0.000 1.111 188 S HN 0.740 nan 8.310 nan 0.000 0.457 189 S N 1.021 116.955 115.700 0.389 0.000 2.536 189 S HA 0.860 5.330 4.470 -0.000 0.000 0.287 189 S C -0.694 174.217 174.600 0.519 0.000 1.101 189 S CA -0.288 58.164 58.200 0.419 0.000 0.950 189 S CB 1.438 64.920 63.200 0.470 0.000 1.056 189 S HN 1.490 nan 8.310 nan 0.000 0.481 190 S N 2.395 118.293 115.700 0.331 0.000 2.532 190 S HA 0.834 5.304 4.470 -0.000 0.000 0.301 190 S C -0.886 173.609 174.600 -0.176 0.000 1.083 190 S CA -0.705 57.581 58.200 0.144 0.000 1.025 190 S CB 1.541 64.890 63.200 0.248 0.000 1.056 190 S HN 0.885 nan 8.310 nan 0.000 0.494 191 V N 1.913 121.520 119.914 -0.512 0.000 2.789 191 V HA 0.749 4.869 4.120 -0.000 0.000 0.311 191 V C -1.072 174.773 176.094 -0.414 0.000 1.073 191 V CA -0.213 61.678 62.300 -0.682 0.000 0.921 191 V CB 2.316 33.310 31.823 -1.382 0.000 1.009 191 V HN 1.121 nan 8.190 nan 0.000 0.426 192 T N 6.365 120.753 114.554 -0.277 0.000 2.809 192 T HA 0.588 4.938 4.350 -0.000 0.000 0.296 192 T C -0.291 174.320 174.700 -0.149 0.000 1.015 192 T CA -0.243 61.754 62.100 -0.172 0.000 0.954 192 T CB 1.023 69.842 68.868 -0.082 0.000 0.950 192 T HN 1.004 nan 8.240 nan 0.000 0.450 193 V N 0.861 120.696 119.914 -0.132 0.000 3.234 193 V HA 0.887 5.007 4.120 -0.000 0.000 0.317 193 V C 0.492 176.573 176.094 -0.021 0.000 1.147 193 V CA -1.166 61.091 62.300 -0.071 0.000 1.037 193 V CB 1.255 33.049 31.823 -0.049 0.000 1.148 193 V HN 0.823 nan 8.190 nan 0.000 0.455 194 T N -0.788 113.771 114.554 0.009 0.000 2.910 194 T HA 0.258 4.608 4.350 -0.000 0.000 0.293 194 T C 1.293 176.028 174.700 0.058 0.000 1.015 194 T CA 0.265 62.380 62.100 0.025 0.000 1.094 194 T CB 0.964 69.846 68.868 0.022 0.000 0.968 194 T HN 1.469 nan 8.240 nan 0.000 0.521 195 S N 1.893 117.627 115.700 0.057 0.000 2.440 195 S HA -0.077 4.393 4.470 -0.000 0.000 0.240 195 S C 1.109 175.758 174.600 0.082 0.000 1.014 195 S CA 0.475 58.724 58.200 0.082 0.000 0.980 195 S CB -0.774 62.461 63.200 0.058 0.000 0.775 195 S HN 0.760 nan 8.310 nan 0.000 0.499 199 W N 4.293 125.591 121.300 -0.004 0.000 2.496 199 W HA 0.625 5.285 4.660 -0.000 0.000 0.327 199 W C -2.905 173.618 176.519 0.006 0.000 1.086 199 W CA -1.883 55.464 57.345 0.004 0.000 1.222 199 W CB 0.856 30.316 29.460 -0.000 0.000 1.304 199 W HN 0.014 nan 8.180 nan 0.000 0.547 203 Q N 3.437 123.259 119.800 0.036 0.000 2.313 203 Q HA 0.452 4.792 4.340 -0.000 0.000 0.266 203 Q C -0.396 175.682 176.000 0.130 0.000 0.989 203 Q CA -0.008 55.839 55.803 0.074 0.000 0.890 203 Q CB 0.533 29.324 28.738 0.087 0.000 1.200 203 Q HN 0.552 nan 8.270 nan 0.000 0.396 204 S N 2.855 118.624 115.700 0.115 0.000 2.498 204 S HA 0.363 4.833 4.470 -0.000 0.000 0.281 204 S C -0.032 174.698 174.600 0.216 0.000 1.265 204 S CA -0.502 57.795 58.200 0.162 0.000 1.071 204 S CB 0.127 63.392 63.200 0.109 0.000 0.894 204 S HN 0.468 nan 8.310 nan 0.000 0.491 205 I N 3.145 123.905 120.570 0.317 0.000 2.378 205 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 205 I C 0.263 176.567 176.117 0.311 0.000 0.992 205 I CA -0.298 61.181 61.300 0.298 0.000 1.154 205 I CB 1.954 40.101 38.000 0.245 0.000 1.315 205 I HN 0.609 nan 8.210 nan 0.000 0.448 209 N N 3.383 121.845 118.700 -0.397 0.000 2.408 209 N HA 0.734 5.474 4.740 -0.000 0.000 0.280 209 N C -0.972 174.385 175.510 -0.256 0.000 1.002 209 N CA -0.509 52.397 53.050 -0.241 0.000 0.907 209 N CB 2.026 40.415 38.487 -0.163 0.000 1.161 209 N HN 0.537 nan 8.380 nan 0.000 0.488 210 V N 0.782 120.576 119.914 -0.200 0.000 2.588 210 V HA 0.862 4.982 4.120 -0.000 0.000 0.304 210 V C -0.696 175.311 176.094 -0.146 0.000 1.042 210 V CA -0.866 61.319 62.300 -0.191 0.000 0.877 210 V CB 1.637 33.337 31.823 -0.205 0.000 0.996 210 V HN 0.788 nan 8.190 nan 0.000 0.425 211 A N 2.618 125.354 122.820 -0.140 0.000 2.385 211 A HA 0.586 4.906 4.320 -0.000 0.000 0.290 211 A C -0.736 176.791 177.584 -0.094 0.000 1.094 211 A CA -0.444 51.528 52.037 -0.108 0.000 0.729 211 A CB 0.595 19.533 19.000 -0.104 0.000 1.194 211 A HN 1.013 nan 8.150 nan 0.000 0.442 212 H N 5.037 123.985 119.070 -0.202 0.000 2.572 212 H HA 0.260 4.816 4.556 -0.000 0.000 0.248 212 H C -2.044 173.190 175.328 -0.157 0.000 1.397 212 H CA -2.128 53.786 56.048 -0.224 0.000 1.319 212 H CB 0.902 30.524 29.762 -0.234 0.000 1.452 212 H HN 0.384 nan 8.280 nan 0.000 0.535 213 P HA -0.264 nan 4.420 nan 0.000 0.219 213 P C 1.369 178.452 177.300 -0.363 0.000 1.161 213 P CA 2.243 65.179 63.100 -0.272 0.000 0.909 213 P CB 0.090 31.647 31.700 -0.238 0.000 0.793 214 A N -0.964 121.530 122.820 -0.543 0.000 2.285 214 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 214 A C 1.647 178.980 177.584 -0.418 0.000 1.188 214 A CA 2.022 53.771 52.037 -0.480 0.000 0.707 214 A CB -1.098 17.629 19.000 -0.454 0.000 0.771 214 A HN 0.391 nan 8.150 nan 0.000 0.488 215 S N -4.080 111.358 115.700 -0.438 0.000 2.904 215 S HA 0.290 4.760 4.470 -0.000 0.000 0.260 215 S C 0.454 174.984 174.600 -0.117 0.000 1.000 215 S CA 0.716 58.805 58.200 -0.185 0.000 1.274 215 S CB -0.371 62.806 63.200 -0.040 0.000 1.196 215 S HN 0.798 nan 8.310 nan 0.000 0.678 216 S N 1.115 116.725 115.700 -0.150 0.000 3.521 216 S HA -0.142 4.328 4.470 -0.000 0.000 0.328 216 S C 0.229 174.788 174.600 -0.067 0.000 1.165 216 S CA 1.142 59.282 58.200 -0.099 0.000 0.941 216 S CB -2.308 60.848 63.200 -0.072 0.000 0.951 216 S HN 0.817 nan 8.310 nan 0.000 0.539 217 T N 2.303 116.822 114.554 -0.059 0.000 2.845 217 T HA 0.530 4.880 4.350 -0.000 0.000 0.288 217 T C 0.016 174.687 174.700 -0.047 0.000 0.980 217 T CA -0.346 61.738 62.100 -0.028 0.000 1.071 217 T CB 1.158 70.039 68.868 0.022 0.000 0.941 217 T HN 0.042 nan 8.240 nan 0.000 0.487 218 K N 3.110 123.480 120.400 -0.050 0.000 2.687 218 K HA 0.425 4.745 4.320 -0.000 0.000 0.249 218 K C -1.334 175.230 176.600 -0.060 0.000 0.994 218 K CA -0.678 55.572 56.287 -0.062 0.000 0.913 218 K CB 1.110 33.576 32.500 -0.057 0.000 1.202 218 K HN 0.556 nan 8.250 nan 0.000 0.460 219 V N 0.388 120.255 119.914 -0.077 0.000 2.680 219 V HA 0.746 4.866 4.120 -0.000 0.000 0.309 219 V C -1.074 174.968 176.094 -0.087 0.000 1.052 219 V CA -0.633 61.623 62.300 -0.074 0.000 0.908 219 V CB 2.144 33.919 31.823 -0.080 0.000 1.001 219 V HN 0.516 nan 8.190 nan 0.000 0.431 220 D N 3.049 123.411 120.400 -0.063 0.000 2.408 220 D HA 0.583 5.223 4.640 -0.000 0.000 0.243 220 D C -0.820 175.457 176.300 -0.038 0.000 1.075 220 D CA -0.171 53.792 54.000 -0.062 0.000 0.832 220 D CB 1.995 42.773 40.800 -0.036 0.000 1.162 220 D HN 0.641 nan 8.370 nan 0.000 0.515 221 K N 1.392 121.763 120.400 -0.049 0.000 2.394 221 K HA 0.246 4.566 4.320 -0.000 0.000 0.260 221 K C -0.518 176.111 176.600 0.049 0.000 0.967 221 K CA -0.685 55.603 56.287 0.001 0.000 0.855 221 K CB 1.287 33.782 32.500 -0.008 0.000 1.101 221 K HN 0.109 nan 8.250 nan 0.000 0.433 222 K N 5.336 125.790 120.400 0.090 0.000 2.258 222 K HA 0.226 4.546 4.320 -0.000 0.000 0.284 222 K C -0.328 176.395 176.600 0.205 0.000 1.051 222 K CA -0.547 55.830 56.287 0.150 0.000 0.923 222 K CB 0.516 33.096 32.500 0.134 0.000 1.046 222 K HN 0.473 nan 8.250 nan 0.000 0.474 223 I N 4.209 124.950 120.570 0.285 0.000 2.396 223 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 223 I C 0.178 176.635 176.117 0.566 0.000 1.056 223 I CA 0.115 61.614 61.300 0.333 0.000 1.365 223 I CB 0.594 38.715 38.000 0.203 0.000 1.407 223 I HN 0.704 nan 8.210 nan 0.000 0.509 224 E N 7.001 127.486 120.200 0.475 0.000 2.277 224 E HA 0.476 4.826 4.350 -0.000 0.000 0.266 224 E C -2.439 174.439 176.600 0.463 0.000 0.901 224 E CA -1.884 54.758 56.400 0.405 0.000 0.782 224 E CB 1.660 31.466 29.700 0.177 0.000 1.228 224 E HN 0.339 nan 8.360 nan 0.000 0.424 225 P HA 0.010 nan 4.420 nan 0.000 0.265 225 P C -0.238 177.163 177.300 0.168 0.000 1.187 225 P CA 0.400 63.589 63.100 0.149 0.000 0.766 225 P CB 0.572 32.149 31.700 -0.206 0.000 0.820 226 R N 0.189 120.811 120.500 0.204 0.000 4.308 226 R HA 0.217 4.557 4.340 -0.000 0.000 0.131 226 R C -0.365 176.025 176.300 0.149 0.000 0.678 226 R CA 0.248 56.428 56.100 0.133 0.000 0.579 226 R CB -1.264 29.093 30.300 0.096 0.000 1.461 226 R HN 0.684 nan 8.270 nan 0.000 0.480 227 G N 0.000 108.863 108.800 0.105 0.000 5.446 227 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 227 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 227 G CA 0.000 45.150 45.100 0.083 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925