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 1ncc_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT NYGMNWVKQA PGKGLKWMGW DATA SEQUENCE ITNTGEPTYG EEFKGRFAFS LETSASTANL QLKNEDTATF FcARGEDNFS DATA SEQUENCE DYWGQGTTVT VSSAKTTAPS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 1 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 1 Q CB 0.000 28.854 28.738 0.193 0.000 1.108 2 I N 2.736 123.191 120.570 -0.192 0.000 2.648 2 I HA 0.122 4.292 4.170 0.000 0.000 0.284 2 I C 0.079 176.186 176.117 -0.016 0.000 1.153 2 I CA 0.628 61.789 61.300 -0.232 0.000 1.426 2 I CB -0.263 37.234 38.000 -0.837 0.000 1.381 2 I HN 0.327 nan 8.210 nan 0.000 0.571 3 Q N 6.805 126.620 119.800 0.025 0.000 3.090 3 Q HA 0.420 4.760 4.340 0.000 0.000 0.241 3 Q C -0.853 175.179 176.000 0.053 0.000 0.958 3 Q CA -0.290 55.549 55.803 0.060 0.000 0.715 3 Q CB 1.533 30.291 28.738 0.034 0.000 1.298 3 Q HN 0.525 nan 8.270 nan 0.000 0.468 4 L N 0.852 122.126 121.223 0.085 0.000 2.331 4 L HA 0.502 4.842 4.340 0.000 0.000 0.278 4 L C 0.341 177.254 176.870 0.071 0.000 1.106 4 L CA -0.707 54.174 54.840 0.069 0.000 0.824 4 L CB 0.997 43.103 42.059 0.078 0.000 1.142 4 L HN 0.111 nan 8.230 nan 0.000 0.443 5 V N 4.009 123.952 119.914 0.047 0.000 2.769 5 V HA 0.457 4.577 4.120 0.000 0.000 0.312 5 V C -0.384 175.751 176.094 0.068 0.000 1.058 5 V CA -0.336 61.998 62.300 0.057 0.000 0.952 5 V CB 2.237 34.080 31.823 0.033 0.000 1.019 5 V HN 0.837 nan 8.190 nan 0.000 0.445 6 Q N 2.056 121.909 119.800 0.089 0.000 2.399 6 Q HA 0.524 4.864 4.340 0.000 0.000 0.276 6 Q C -0.441 175.610 176.000 0.086 0.000 1.098 6 Q CA -0.717 55.153 55.803 0.112 0.000 0.827 6 Q CB 2.278 31.111 28.738 0.158 0.000 1.386 6 Q HN 0.903 nan 8.270 nan 0.000 0.443 7 S N -0.258 115.493 115.700 0.085 0.000 2.596 7 S HA 0.363 4.833 4.470 0.000 0.000 0.260 7 S C 0.573 175.203 174.600 0.050 0.000 1.336 7 S CA -0.514 57.719 58.200 0.056 0.000 0.993 7 S CB 0.308 63.538 63.200 0.050 0.000 0.923 7 S HN 0.716 nan 8.310 nan 0.000 0.567 8 G N 0.453 109.270 108.800 0.029 0.000 2.667 8 G HA2 0.468 4.428 3.960 0.000 0.000 0.250 8 G HA3 0.468 4.428 3.960 0.000 0.000 0.250 8 G C -2.706 172.207 174.900 0.022 0.000 1.212 8 G CA -1.339 43.772 45.100 0.018 0.000 0.874 8 G HN 0.620 nan 8.290 nan 0.000 0.561 9 P HA 0.297 nan 4.420 nan 0.000 0.291 9 P C -0.529 176.780 177.300 0.016 0.000 1.340 9 P CA -0.240 62.872 63.100 0.020 0.000 0.799 9 P CB 1.409 33.112 31.700 0.005 0.000 0.917 10 E N 1.782 122.002 120.200 0.034 0.000 2.280 10 E HA 0.511 4.861 4.350 0.000 0.000 0.264 10 E C -0.679 175.952 176.600 0.052 0.000 1.064 10 E CA -0.897 55.524 56.400 0.034 0.000 0.900 10 E CB 0.838 30.559 29.700 0.034 0.000 1.123 10 E HN 0.287 nan 8.360 nan 0.000 0.418 11 L N 1.718 122.977 121.223 0.059 0.000 2.342 11 L HA 0.426 4.766 4.340 0.000 0.000 0.276 11 L C -1.575 175.354 176.870 0.099 0.000 0.997 11 L CA -0.378 54.521 54.840 0.098 0.000 0.838 11 L CB 0.737 42.870 42.059 0.124 0.000 1.224 11 L HN 0.221 nan 8.230 nan 0.000 0.416 12 K N 4.942 125.402 120.400 0.100 0.000 2.443 12 K HA 0.440 4.760 4.320 0.000 0.000 0.252 12 K C -1.005 175.644 176.600 0.081 0.000 0.933 12 K CA -0.734 55.599 56.287 0.076 0.000 0.792 12 K CB 2.348 34.880 32.500 0.055 0.000 1.185 12 K HN 0.601 nan 8.250 nan 0.000 0.425 13 K N 1.634 122.073 120.400 0.066 0.000 2.154 13 K HA 0.373 4.693 4.320 0.000 0.000 0.264 13 K C -2.606 174.017 176.600 0.038 0.000 1.008 13 K CA -1.973 54.348 56.287 0.056 0.000 0.937 13 K CB -0.107 32.417 32.500 0.042 0.000 1.002 13 K HN 0.135 nan 8.250 nan 0.000 0.469 14 P HA -0.148 nan 4.420 nan 0.000 0.259 14 P C 0.720 178.023 177.300 0.006 0.000 1.155 14 P CA 1.824 64.937 63.100 0.020 0.000 0.759 14 P CB 0.093 31.803 31.700 0.017 0.000 0.753 15 G N 2.152 110.950 108.800 -0.004 0.000 2.424 15 G HA2 -0.188 3.772 3.960 0.000 0.000 0.207 15 G HA3 -0.188 3.772 3.960 0.000 0.000 0.207 15 G C 0.386 175.273 174.900 -0.022 0.000 1.061 15 G CA -0.245 44.846 45.100 -0.017 0.000 0.657 15 G HN 0.527 nan 8.290 nan 0.000 0.508 16 E N 0.408 120.602 120.200 -0.010 0.000 2.973 16 E HA 0.488 4.838 4.350 0.000 0.000 0.279 16 E C -0.141 176.443 176.600 -0.027 0.000 1.473 16 E CA 0.915 57.307 56.400 -0.013 0.000 1.251 16 E CB 0.194 29.895 29.700 0.002 0.000 1.063 16 E HN 0.225 nan 8.360 nan 0.000 0.685 17 T N 0.123 114.661 114.554 -0.026 0.000 2.952 17 T HA 0.411 4.761 4.350 0.000 0.000 0.305 17 T C -1.505 173.177 174.700 -0.030 0.000 1.064 17 T CA -0.587 61.488 62.100 -0.041 0.000 1.008 17 T CB 1.761 70.600 68.868 -0.048 0.000 1.078 17 T HN 0.194 nan 8.240 nan 0.000 0.459 18 V N 2.621 122.511 119.914 -0.039 0.000 2.735 18 V HA 0.792 4.912 4.120 0.000 0.000 0.310 18 V C -1.146 174.914 176.094 -0.056 0.000 1.061 18 V CA -0.867 61.412 62.300 -0.035 0.000 0.913 18 V CB 2.078 33.887 31.823 -0.023 0.000 1.005 18 V HN 0.715 nan 8.190 nan 0.000 0.428 19 K N 5.554 125.929 120.400 -0.042 0.000 2.213 19 K HA 0.629 4.949 4.320 0.000 0.000 0.270 19 K C -1.033 175.540 176.600 -0.046 0.000 1.002 19 K CA -0.177 56.082 56.287 -0.047 0.000 0.868 19 K CB 0.955 33.441 32.500 -0.023 0.000 1.093 19 K HN 0.647 nan 8.250 nan 0.000 0.454 20 I N 3.420 123.943 120.570 -0.079 0.000 2.406 20 I HA 0.294 4.464 4.170 0.000 0.000 0.290 20 I C -0.544 175.600 176.117 0.046 0.000 0.999 20 I CA -0.693 60.582 61.300 -0.041 0.000 1.124 20 I CB 2.051 39.971 38.000 -0.134 0.000 1.289 20 I HN 0.599 nan 8.210 nan 0.000 0.441 21 S N 4.425 120.201 115.700 0.126 0.000 2.578 21 S HA 0.547 5.017 4.470 0.000 0.000 0.301 21 S C -0.864 173.879 174.600 0.238 0.000 1.091 21 S CA -0.702 57.605 58.200 0.179 0.000 1.032 21 S CB 2.345 65.599 63.200 0.090 0.000 1.064 21 S HN 0.694 nan 8.310 nan 0.000 0.508 22 c N 1.973 120.705 118.600 0.220 0.000 2.431 22 c HA 0.670 5.240 4.570 0.000 0.000 0.321 22 c C -1.286 172.825 174.090 0.035 0.000 1.202 22 c CA -0.669 55.729 56.329 0.114 0.000 1.398 22 c CB 0.106 42.630 42.510 0.024 0.000 2.047 22 c HN 0.975 nan 8.230 nan 0.000 0.465 23 K N 4.199 124.595 120.400 -0.007 0.000 2.450 23 K HA 0.627 4.947 4.320 0.000 0.000 0.257 23 K C -0.356 176.185 176.600 -0.099 0.000 0.953 23 K CA -0.066 56.169 56.287 -0.086 0.000 0.844 23 K CB 1.737 34.188 32.500 -0.081 0.000 1.103 23 K HN 0.738 nan 8.250 nan 0.000 0.429 24 A N 2.624 125.326 122.820 -0.197 0.000 2.545 24 A HA 0.219 4.539 4.320 0.000 0.000 0.297 24 A C -0.113 177.324 177.584 -0.245 0.000 1.340 24 A CA -0.046 51.865 52.037 -0.210 0.000 1.016 24 A CB -0.175 18.613 19.000 -0.354 0.000 1.122 24 A HN 0.607 nan 8.150 nan 0.000 0.537 25 S N 0.782 116.402 115.700 -0.132 0.000 2.707 25 S HA 0.745 5.215 4.470 0.000 0.000 0.276 25 S C 1.505 176.030 174.600 -0.124 0.000 1.179 25 S CA 0.452 58.575 58.200 -0.128 0.000 0.992 25 S CB 1.286 64.448 63.200 -0.064 0.000 1.030 25 S HN 1.945 nan 8.310 nan 0.000 0.554 26 G N 0.535 109.272 108.800 -0.105 0.000 4.365 26 G HA2 -0.251 3.709 3.960 0.000 0.000 0.214 26 G HA3 -0.251 3.709 3.960 0.000 0.000 0.214 26 G C -0.021 174.849 174.900 -0.051 0.000 1.450 26 G CA 0.531 45.593 45.100 -0.063 0.000 0.937 26 G HN 0.953 nan 8.290 nan 0.000 0.625 27 Y N 0.632 120.841 120.300 -0.153 0.000 2.593 27 Y HA 0.781 5.331 4.550 0.000 0.000 0.330 27 Y C 0.469 176.367 175.900 -0.004 0.000 1.223 27 Y CA -0.487 57.539 58.100 -0.124 0.000 1.350 27 Y CB 0.320 38.622 38.460 -0.264 0.000 1.499 27 Y HN 0.195 nan 8.280 nan 0.000 0.554 28 T N 2.758 117.386 114.554 0.123 0.000 2.794 28 T HA 0.093 4.443 4.350 0.000 0.000 0.304 28 T C 0.517 175.329 174.700 0.186 0.000 0.973 28 T CA -0.352 61.801 62.100 0.089 0.000 0.972 28 T CB -0.218 68.727 68.868 0.130 0.000 0.952 28 T HN 0.645 nan 8.240 nan 0.000 0.509 29 F N 3.810 123.649 119.950 -0.185 0.000 2.079 29 F HA -0.282 4.245 4.527 -0.000 0.000 0.296 29 F C 2.379 178.243 175.800 0.107 0.000 1.084 29 F CA 2.012 59.946 58.000 -0.111 0.000 1.236 29 F CB -0.907 37.996 39.000 -0.161 0.000 0.984 29 F HN 0.492 nan 8.300 nan 0.000 0.488 30 T N -0.723 113.872 114.554 0.068 0.000 2.915 30 T HA -0.178 4.172 4.350 0.000 0.000 0.269 30 T C 1.513 176.193 174.700 -0.033 0.000 1.071 30 T CA 1.426 63.496 62.100 -0.051 0.000 1.132 30 T CB -0.359 68.526 68.868 0.028 0.000 0.878 30 T HN 0.166 nan 8.240 nan 0.000 0.479 31 N N 0.205 118.953 118.700 0.080 0.000 2.235 31 N HA 0.111 4.851 4.740 0.000 0.000 0.209 31 N C -1.371 174.030 175.510 -0.181 0.000 1.122 31 N CA -0.119 52.909 53.050 -0.036 0.000 0.845 31 N CB 0.187 38.661 38.487 -0.021 0.000 1.004 31 N HN 0.343 nan 8.380 nan 0.000 0.499 32 Y N -1.133 119.175 120.300 0.013 0.000 2.332 32 Y HA 0.470 5.020 4.550 -0.000 0.000 0.325 32 Y C 0.612 176.449 175.900 -0.105 0.000 1.054 32 Y CA -1.292 56.790 58.100 -0.031 0.000 1.119 32 Y CB 1.516 39.865 38.460 -0.184 0.000 1.168 32 Y HN -0.116 nan 8.280 nan 0.000 0.439 33 G N 3.709 112.564 108.800 0.090 0.000 2.467 33 G HA2 0.364 4.324 3.960 0.000 0.000 0.257 33 G HA3 0.364 4.324 3.960 0.000 0.000 0.257 33 G C -0.202 174.551 174.900 -0.245 0.000 1.227 33 G CA -0.668 44.251 45.100 -0.301 0.000 0.835 33 G HN 0.406 nan 8.290 nan 0.000 0.556 34 M N 1.833 121.143 119.600 -0.483 0.000 2.185 34 M HA 0.179 4.659 4.480 0.000 0.000 0.357 34 M C -0.216 175.831 176.300 -0.421 0.000 1.260 34 M CA -0.423 54.638 55.300 -0.399 0.000 1.124 34 M CB 1.042 33.398 32.600 -0.408 0.000 1.600 34 M HN 0.395 nan 8.290 nan 0.000 0.467 35 N N 2.461 120.929 118.700 -0.386 0.000 2.405 35 N HA 0.466 5.206 4.740 0.000 0.000 0.299 35 N C -1.814 173.362 175.510 -0.558 0.000 1.075 35 N CA -0.157 52.771 53.050 -0.204 0.000 0.884 35 N CB 1.147 39.621 38.487 -0.021 0.000 1.194 35 N HN 0.453 nan 8.380 nan 0.000 0.491 36 W N 1.783 122.831 121.300 -0.421 0.000 2.554 36 W HA 0.510 5.170 4.660 -0.000 0.000 0.324 36 W C -0.818 175.577 176.519 -0.207 0.000 1.018 36 W CA -0.668 56.464 57.345 -0.356 0.000 1.243 36 W CB 1.207 30.316 29.460 -0.586 0.000 1.345 36 W HN -0.008 nan 8.180 nan 0.000 0.441 37 V N 3.951 124.028 119.914 0.273 0.000 2.513 37 V HA 0.418 4.538 4.120 0.000 0.000 0.299 37 V C -0.018 176.294 176.094 0.363 0.000 1.035 37 V CA -1.378 61.127 62.300 0.342 0.000 0.889 37 V CB 1.596 33.743 31.823 0.539 0.000 0.988 37 V HN 0.373 nan 8.190 nan 0.000 0.440 38 K N 3.533 124.039 120.400 0.176 0.000 2.138 38 K HA 0.573 4.893 4.320 0.000 0.000 0.263 38 K C -0.816 175.811 176.600 0.046 0.000 0.965 38 K CA -0.588 55.678 56.287 -0.034 0.000 0.868 38 K CB 1.514 33.947 32.500 -0.111 0.000 1.083 38 K HN 0.776 nan 8.250 nan 0.000 0.443 39 Q N 2.864 122.612 119.800 -0.087 0.000 2.337 39 Q HA 0.411 4.751 4.340 0.000 0.000 0.264 39 Q C -1.550 174.393 176.000 -0.096 0.000 1.007 39 Q CA -0.562 55.252 55.803 0.018 0.000 0.727 39 Q CB 1.730 30.580 28.738 0.187 0.000 1.256 39 Q HN 0.752 nan 8.270 nan 0.000 0.467 40 A N 4.081 126.874 122.820 -0.045 0.000 2.272 40 A HA 0.661 4.981 4.320 0.000 0.000 0.275 40 A C -2.274 175.311 177.584 0.002 0.000 1.096 40 A CA -1.393 50.622 52.037 -0.036 0.000 0.822 40 A CB 0.067 19.072 19.000 0.009 0.000 1.088 40 A HN 0.671 nan 8.150 nan 0.000 0.495 41 P HA 0.384 nan 4.420 nan 0.000 0.247 41 P C 0.330 177.650 177.300 0.035 0.000 1.756 41 P CA 0.661 63.779 63.100 0.029 0.000 1.117 41 P CB 0.467 32.188 31.700 0.035 0.000 1.869 42 G N 1.753 110.575 108.800 0.037 0.000 3.218 42 G HA2 0.016 3.976 3.960 0.000 0.000 0.143 42 G HA3 0.016 3.976 3.960 0.000 0.000 0.143 42 G C 0.536 175.463 174.900 0.046 0.000 1.220 42 G CA -0.434 44.691 45.100 0.042 0.000 1.382 42 G HN 0.079 nan 8.290 nan 0.000 0.682 43 K N 0.118 120.552 120.400 0.055 0.000 2.044 43 K HA 0.165 4.485 4.320 0.000 0.000 0.224 43 K C 1.641 178.279 176.600 0.063 0.000 1.056 43 K CA 2.846 59.172 56.287 0.064 0.000 0.962 43 K CB -0.650 31.901 32.500 0.084 0.000 0.730 43 K HN 1.375 nan 8.250 nan 0.000 0.453 44 G N -1.305 107.538 108.800 0.072 0.000 2.013 44 G HA2 -0.076 3.884 3.960 0.000 0.000 0.076 44 G HA3 -0.076 3.884 3.960 0.000 0.000 0.076 44 G C -1.393 173.572 174.900 0.108 0.000 1.053 44 G CA -0.449 44.694 45.100 0.072 0.000 1.230 44 G HN 0.068 nan 8.290 nan 0.000 0.431 45 L N 1.369 122.667 121.223 0.124 0.000 2.295 45 L HA 0.715 5.055 4.340 0.000 0.000 0.285 45 L C 0.186 177.190 176.870 0.223 0.000 1.035 45 L CA -0.539 54.417 54.840 0.193 0.000 0.806 45 L CB 1.813 43.981 42.059 0.181 0.000 1.214 45 L HN 0.455 nan 8.230 nan 0.000 0.426 46 K N 1.960 122.515 120.400 0.258 0.000 2.378 46 K HA 0.292 4.612 4.320 0.000 0.000 0.252 46 K C -1.728 175.050 176.600 0.297 0.000 0.931 46 K CA -0.733 55.723 56.287 0.281 0.000 0.794 46 K CB 2.070 34.743 32.500 0.287 0.000 1.181 46 K HN 0.458 nan 8.250 nan 0.000 0.425 47 W N 5.636 127.013 121.300 0.128 0.000 2.338 47 W HA 0.217 4.877 4.660 -0.000 0.000 0.307 47 W C 0.221 176.725 176.519 -0.025 0.000 1.167 47 W CA -0.285 57.102 57.345 0.070 0.000 1.208 47 W CB 0.728 30.243 29.460 0.093 0.000 1.228 47 W HN 0.664 nan 8.180 nan 0.000 0.499 48 M N 5.107 124.300 119.600 -0.678 0.000 2.492 48 M HA 0.360 4.840 4.480 0.000 0.000 0.255 48 M C 0.977 176.841 176.300 -0.727 0.000 1.139 48 M CA 0.928 55.639 55.300 -0.982 0.000 1.096 48 M CB 0.074 32.056 32.600 -1.030 0.000 1.360 48 M HN 0.575 nan 8.290 nan 0.000 0.480 49 G N -0.236 107.660 108.800 -1.508 0.000 2.359 49 G HA2 0.100 4.060 3.960 0.000 0.000 0.303 49 G HA3 0.100 4.060 3.960 0.000 0.000 0.303 49 G C -2.653 171.937 174.900 -0.517 0.000 1.293 49 G CA -1.028 43.359 45.100 -1.188 0.000 0.964 49 G HN 0.258 nan 8.290 nan 0.000 0.531 50 W N -0.432 120.759 121.300 -0.183 0.000 2.967 50 W HA 0.864 5.524 4.660 -0.000 0.000 0.342 50 W C -0.434 176.046 176.519 -0.065 0.000 1.162 50 W CA -0.739 56.577 57.345 -0.048 0.000 1.085 50 W CB 1.614 31.210 29.460 0.227 0.000 1.460 50 W HN 0.840 nan 8.180 nan 0.000 0.584 51 I N 0.005 120.128 120.570 -0.744 0.000 3.710 51 I HA 0.580 4.750 4.170 0.000 0.000 0.293 51 I C -0.116 175.234 176.117 -1.277 0.000 1.170 51 I CA -0.373 60.543 61.300 -0.639 0.000 1.186 51 I CB 1.771 39.638 38.000 -0.223 0.000 1.308 51 I HN 0.499 nan 8.210 nan 0.000 0.437 52 T N -1.352 112.834 114.554 -0.614 0.000 4.143 52 T HA 0.368 4.718 4.350 0.000 0.000 0.306 52 T C -0.049 174.437 174.700 -0.356 0.000 0.925 52 T CA -0.454 61.307 62.100 -0.565 0.000 1.014 52 T CB -0.709 67.496 68.868 -1.106 0.000 1.115 52 T HN 0.500 nan 8.240 nan 0.000 0.464 53 N N 1.374 119.934 118.700 -0.234 0.000 2.782 53 N HA 0.012 4.752 4.740 0.000 0.000 0.244 53 N C 1.810 177.271 175.510 -0.081 0.000 1.029 53 N CA 1.521 54.495 53.050 -0.127 0.000 0.999 53 N CB 0.804 39.234 38.487 -0.095 0.000 1.634 53 N HN 0.464 nan 8.380 nan 0.000 0.478 54 T N -2.977 111.529 114.554 -0.081 0.000 3.037 54 T HA 0.312 4.662 4.350 0.000 0.000 0.252 54 T C 1.269 175.944 174.700 -0.041 0.000 1.073 54 T CA 1.158 63.231 62.100 -0.044 0.000 1.091 54 T CB 0.599 69.451 68.868 -0.026 0.000 0.935 54 T HN 0.330 nan 8.240 nan 0.000 0.488 55 G N 1.154 109.905 108.800 -0.081 0.000 2.175 55 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 55 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 55 G C -0.171 174.706 174.900 -0.039 0.000 0.982 55 G CA -0.147 44.919 45.100 -0.057 0.000 0.641 55 G HN 0.541 nan 8.290 nan 0.000 0.527 56 E N 1.809 121.982 120.200 -0.045 0.000 2.585 56 E HA 0.203 4.553 4.350 0.000 0.000 0.252 56 E C -2.050 174.565 176.600 0.025 0.000 0.981 56 E CA -0.192 56.213 56.400 0.009 0.000 0.943 56 E CB 1.216 30.932 29.700 0.027 0.000 0.923 56 E HN 0.416 nan 8.360 nan 0.000 0.486 57 P HA 0.357 nan 4.420 nan 0.000 0.298 57 P C -1.024 176.400 177.300 0.207 0.000 1.334 57 P CA -0.690 62.512 63.100 0.170 0.000 0.942 57 P CB 1.828 33.690 31.700 0.270 0.000 1.162 58 T N 2.120 116.742 114.554 0.114 0.000 2.886 58 T HA 0.559 4.909 4.350 0.000 0.000 0.292 58 T C -1.154 173.505 174.700 -0.069 0.000 1.012 58 T CA -0.091 62.136 62.100 0.213 0.000 0.982 58 T CB 0.675 69.767 68.868 0.374 0.000 1.018 58 T HN 0.185 nan 8.240 nan 0.000 0.451 59 Y N 0.355 120.733 120.300 0.130 0.000 2.462 59 Y HA 0.607 5.157 4.550 -0.000 0.000 0.346 59 Y C 0.788 176.776 175.900 0.146 0.000 0.976 59 Y CA -1.024 57.111 58.100 0.058 0.000 1.044 59 Y CB 1.739 40.197 38.460 -0.004 0.000 1.230 59 Y HN 0.864 nan 8.280 nan 0.000 0.455 60 G N 1.420 110.390 108.800 0.282 0.000 2.442 60 G HA2 0.167 4.127 3.960 0.000 0.000 0.249 60 G HA3 0.167 4.127 3.960 0.000 0.000 0.249 60 G C 0.546 175.710 174.900 0.439 0.000 1.263 60 G CA -0.246 45.105 45.100 0.418 0.000 0.846 60 G HN 0.804 nan 8.290 nan 0.000 0.555 61 E N 0.666 121.040 120.200 0.291 0.000 2.132 61 E HA -0.272 4.078 4.350 0.000 0.000 0.218 61 E C 2.069 178.702 176.600 0.054 0.000 1.058 61 E CA 2.031 58.531 56.400 0.166 0.000 0.882 61 E CB -0.077 29.696 29.700 0.122 0.000 0.774 61 E HN 0.804 nan 8.360 nan 0.000 0.467 62 E N -1.908 118.234 120.200 -0.097 0.000 2.501 62 E HA -0.174 4.176 4.350 0.000 0.000 0.203 62 E C 0.473 176.664 176.600 -0.683 0.000 1.072 62 E CA 0.607 56.742 56.400 -0.442 0.000 0.885 62 E CB -0.021 29.308 29.700 -0.618 0.000 0.813 62 E HN 0.274 nan 8.360 nan 0.000 0.556 63 F N -0.368 119.726 119.950 0.240 0.000 2.784 63 F HA 0.273 4.800 4.527 0.000 0.000 0.323 63 F C 0.531 176.504 175.800 0.289 0.000 1.085 63 F CA -0.419 57.810 58.000 0.383 0.000 1.196 63 F CB 0.396 39.533 39.000 0.228 0.000 1.053 63 F HN -0.315 nan 8.300 nan 0.000 0.578 64 K N 0.808 121.333 120.400 0.208 0.000 2.472 64 K HA 0.319 4.639 4.320 0.000 0.000 0.280 64 K C 1.121 177.663 176.600 -0.096 0.000 1.028 64 K CA 1.172 57.444 56.287 -0.024 0.000 1.045 64 K CB 0.127 32.627 32.500 0.001 0.000 0.902 64 K HN 0.390 nan 8.250 nan 0.000 0.478 65 G N 3.307 111.968 108.800 -0.232 0.000 2.659 65 G HA2 -0.308 3.652 3.960 0.000 0.000 0.212 65 G HA3 -0.308 3.652 3.960 0.000 0.000 0.212 65 G C 0.969 175.733 174.900 -0.226 0.000 1.226 65 G CA -0.055 44.924 45.100 -0.201 0.000 0.739 65 G HN 0.627 nan 8.290 nan 0.000 0.528 66 R N -0.266 120.067 120.500 -0.278 0.000 2.280 66 R HA 0.358 4.698 4.340 0.000 0.000 0.195 66 R C 0.002 175.954 176.300 -0.580 0.000 0.935 66 R CA 0.132 55.958 56.100 -0.456 0.000 1.033 66 R CB 0.064 29.997 30.300 -0.613 0.000 0.964 66 R HN 0.323 nan 8.270 nan 0.000 0.489 67 F N 0.270 120.148 119.950 -0.119 0.000 2.422 67 F HA 0.499 5.026 4.527 -0.000 0.000 0.333 67 F C 0.166 175.816 175.800 -0.249 0.000 1.095 67 F CA -1.236 56.687 58.000 -0.128 0.000 1.038 67 F CB 1.681 40.691 39.000 0.017 0.000 1.156 67 F HN -0.191 nan 8.300 nan 0.000 0.483 68 A N 3.465 126.299 122.820 0.024 0.000 2.499 68 A HA 0.657 4.977 4.320 0.000 0.000 0.280 68 A C -1.443 176.173 177.584 0.053 0.000 1.135 68 A CA -0.562 51.453 52.037 -0.037 0.000 0.744 68 A CB -0.075 18.891 19.000 -0.058 0.000 1.213 68 A HN 0.418 nan 8.150 nan 0.000 0.434 69 F N 1.820 121.848 119.950 0.130 0.000 2.495 69 F HA 0.545 5.072 4.527 -0.000 0.000 0.365 69 F C 0.999 176.826 175.800 0.044 0.000 1.090 69 F CA -0.275 57.705 58.000 -0.032 0.000 1.235 69 F CB 0.655 39.623 39.000 -0.053 0.000 1.119 69 F HN 0.511 nan 8.300 nan 0.000 0.562 70 S N 2.786 118.623 115.700 0.228 0.000 2.638 70 S HA 0.926 5.396 4.470 0.000 0.000 0.274 70 S C -1.175 173.526 174.600 0.169 0.000 1.157 70 S CA -1.058 57.234 58.200 0.153 0.000 0.826 70 S CB 2.293 65.547 63.200 0.091 0.000 1.139 70 S HN 0.444 nan 8.310 nan 0.000 0.474 71 L N -1.585 119.721 121.223 0.139 0.000 2.415 71 L HA 0.791 5.131 4.340 0.000 0.000 0.256 71 L C -0.870 176.065 176.870 0.109 0.000 1.010 71 L CA -0.800 54.141 54.840 0.169 0.000 0.826 71 L CB 1.188 43.394 42.059 0.245 0.000 1.405 71 L HN 0.721 nan 8.230 nan 0.000 0.410 72 E N 0.097 120.344 120.200 0.079 0.000 3.406 72 E HA 0.207 4.557 4.350 0.000 0.000 0.210 72 E C 0.225 176.819 176.600 -0.011 0.000 1.167 72 E CA 0.004 56.417 56.400 0.022 0.000 1.132 72 E CB 0.701 30.397 29.700 -0.007 0.000 1.309 72 E HN 0.888 nan 8.360 nan 0.000 0.424 73 T N -1.219 113.376 114.554 0.068 0.000 2.656 73 T HA -0.367 3.983 4.350 0.000 0.000 0.262 73 T C 1.936 176.621 174.700 -0.026 0.000 1.070 73 T CA 2.208 64.377 62.100 0.115 0.000 1.160 73 T CB -0.438 68.502 68.868 0.120 0.000 0.855 73 T HN 0.242 nan 8.240 nan 0.000 0.456 74 S N 2.423 118.103 115.700 -0.034 0.000 2.370 74 S HA 0.042 4.512 4.470 0.000 0.000 0.226 74 S C 2.470 176.999 174.600 -0.118 0.000 1.033 74 S CA 1.010 59.176 58.200 -0.057 0.000 1.011 74 S CB -0.667 62.513 63.200 -0.034 0.000 0.852 74 S HN 0.793 nan 8.310 nan 0.000 0.457 75 A N 0.634 123.365 122.820 -0.149 0.000 2.251 75 A HA 0.397 4.717 4.320 0.000 0.000 0.209 75 A C 1.053 178.432 177.584 -0.342 0.000 1.187 75 A CA 0.510 52.436 52.037 -0.186 0.000 0.823 75 A CB -0.464 18.457 19.000 -0.132 0.000 0.846 75 A HN 0.445 nan 8.150 nan 0.000 0.486 76 S N -0.440 114.929 115.700 -0.552 0.000 3.641 76 S HA -0.133 4.337 4.470 0.000 0.000 0.346 76 S C 0.248 174.117 174.600 -1.218 0.000 1.074 76 S CA 0.947 58.368 58.200 -1.298 0.000 1.026 76 S CB -2.359 60.307 63.200 -0.890 0.000 0.908 76 S HN 0.702 nan 8.310 nan 0.000 0.479 77 T N 1.430 115.604 114.554 -0.633 0.000 2.888 77 T HA 0.773 5.123 4.350 0.000 0.000 0.284 77 T C 0.131 174.842 174.700 0.018 0.000 1.017 77 T CA 0.113 62.069 62.100 -0.240 0.000 1.022 77 T CB 1.869 70.666 68.868 -0.117 0.000 1.013 77 T HN 0.656 nan 8.240 nan 0.000 0.465 78 A N 2.969 125.895 122.820 0.177 0.000 2.374 78 A HA 0.845 5.165 4.320 0.000 0.000 0.317 78 A C -0.705 177.115 177.584 0.392 0.000 1.094 78 A CA -0.892 51.353 52.037 0.348 0.000 0.765 78 A CB 0.926 20.159 19.000 0.388 0.000 1.268 78 A HN 0.890 nan 8.150 nan 0.000 0.438 79 N N -0.378 118.525 118.700 0.339 0.000 2.284 79 N HA 0.644 5.384 4.740 0.000 0.000 0.289 79 N C -1.315 174.122 175.510 -0.121 0.000 1.179 79 N CA -0.518 52.616 53.050 0.140 0.000 0.774 79 N CB 2.236 40.759 38.487 0.060 0.000 1.548 79 N HN 0.612 nan 8.380 nan 0.000 0.473 80 L N 0.487 121.430 121.223 -0.467 0.000 2.330 80 L HA 0.579 4.919 4.340 0.000 0.000 0.271 80 L C -1.029 175.675 176.870 -0.277 0.000 1.013 80 L CA -0.214 54.242 54.840 -0.640 0.000 0.816 80 L CB 1.741 43.148 42.059 -1.086 0.000 1.287 80 L HN 0.569 nan 8.230 nan 0.000 0.435 81 Q N 2.894 122.607 119.800 -0.144 0.000 2.418 81 Q HA 0.655 4.995 4.340 0.000 0.000 0.282 81 Q C -2.080 173.906 176.000 -0.023 0.000 1.044 81 Q CA -0.728 55.024 55.803 -0.084 0.000 0.813 81 Q CB 2.506 31.208 28.738 -0.060 0.000 1.428 81 Q HN 0.685 nan 8.270 nan 0.000 0.402 82 L N 2.204 123.390 121.223 -0.063 0.000 2.588 82 L HA 0.491 4.831 4.340 0.000 0.000 0.263 82 L C -1.533 175.336 176.870 -0.002 0.000 0.935 82 L CA -0.745 54.079 54.840 -0.028 0.000 0.891 82 L CB 2.241 44.301 42.059 0.003 0.000 1.318 82 L HN 0.463 nan 8.230 nan 0.000 0.409 83 K N 1.585 121.996 120.400 0.019 0.000 2.123 83 K HA 0.306 4.626 4.320 0.000 0.000 0.259 83 K C 0.845 177.486 176.600 0.069 0.000 0.960 83 K CA -0.602 55.705 56.287 0.035 0.000 0.872 83 K CB 0.940 33.460 32.500 0.033 0.000 1.079 83 K HN 0.561 nan 8.250 nan 0.000 0.440 84 N N 1.673 120.410 118.700 0.061 0.000 2.453 84 N HA -0.175 4.565 4.740 0.000 0.000 0.183 84 N C 0.508 176.072 175.510 0.089 0.000 1.041 84 N CA 1.116 54.212 53.050 0.077 0.000 0.900 84 N CB 0.008 38.531 38.487 0.059 0.000 0.961 84 N HN 0.595 nan 8.380 nan 0.000 0.443 85 E N 0.166 120.416 120.200 0.083 0.000 2.265 85 E HA -0.124 4.226 4.350 0.000 0.000 0.196 85 E C 0.204 176.888 176.600 0.140 0.000 0.996 85 E CA 0.841 57.298 56.400 0.094 0.000 0.832 85 E CB -0.070 29.677 29.700 0.079 0.000 0.756 85 E HN 0.499 nan 8.360 nan 0.000 0.491 86 D N 0.451 120.962 120.400 0.186 0.000 2.349 86 D HA -0.054 4.586 4.640 0.000 0.000 0.224 86 D C 0.504 176.962 176.300 0.264 0.000 1.029 86 D CA 0.400 54.582 54.000 0.303 0.000 0.879 86 D CB -0.078 40.946 40.800 0.373 0.000 0.906 86 D HN -0.066 nan 8.370 nan 0.000 0.528 87 T N 0.772 115.428 114.554 0.170 0.000 2.972 87 T HA 0.311 4.661 4.350 0.000 0.000 0.245 87 T C -0.124 174.622 174.700 0.077 0.000 0.977 87 T CA -0.061 62.123 62.100 0.140 0.000 1.266 87 T CB -0.536 68.404 68.868 0.120 0.000 0.985 87 T HN 0.185 nan 8.240 nan 0.000 0.605 88 A N 3.823 126.669 122.820 0.043 0.000 2.588 88 A HA 0.743 5.063 4.320 0.000 0.000 0.309 88 A C -0.487 176.973 177.584 -0.207 0.000 1.173 88 A CA -0.853 51.101 52.037 -0.138 0.000 0.631 88 A CB 1.085 19.898 19.000 -0.311 0.000 1.364 88 A HN 0.481 nan 8.150 nan 0.000 0.526 89 T N 1.048 115.398 114.554 -0.340 0.000 2.812 89 T HA 0.648 4.998 4.350 0.000 0.000 0.282 89 T C -1.221 173.150 174.700 -0.547 0.000 0.990 89 T CA 0.162 62.072 62.100 -0.317 0.000 0.960 89 T CB 0.150 68.855 68.868 -0.273 0.000 0.948 89 T HN 0.334 nan 8.240 nan 0.000 0.438 90 F N 2.210 121.993 119.950 -0.279 0.000 2.432 90 F HA 0.759 5.286 4.527 0.000 0.000 0.329 90 F C -0.240 175.376 175.800 -0.306 0.000 1.076 90 F CA -1.171 56.718 58.000 -0.185 0.000 1.018 90 F CB 1.082 40.091 39.000 0.015 0.000 1.201 90 F HN 0.425 nan 8.300 nan 0.000 0.489 91 F N 0.260 120.484 119.950 0.458 0.000 2.576 91 F HA 0.570 5.097 4.527 -0.000 0.000 0.313 91 F C -0.570 175.290 175.800 0.100 0.000 1.078 91 F CA -1.445 56.752 58.000 0.329 0.000 0.921 91 F CB 1.561 40.814 39.000 0.422 0.000 1.232 91 F HN 0.475 nan 8.300 nan 0.000 0.459 92 c N 1.178 119.770 118.600 -0.013 0.000 2.303 92 c HA 0.973 5.543 4.570 0.000 0.000 0.326 92 c C 0.162 174.015 174.090 -0.395 0.000 1.285 92 c CA -0.764 55.127 56.329 -0.730 0.000 1.675 92 c CB -0.194 41.618 42.510 -1.164 0.000 2.289 92 c HN 1.009 nan 8.230 nan 0.000 0.512 93 A N 3.499 125.984 122.820 -0.559 0.000 2.312 93 A HA 0.946 5.266 4.320 0.000 0.000 0.310 93 A C -0.347 176.968 177.584 -0.449 0.000 1.139 93 A CA -0.830 50.821 52.037 -0.645 0.000 0.886 93 A CB 1.064 19.326 19.000 -1.230 0.000 1.350 93 A HN 0.988 nan 8.150 nan 0.000 0.479 94 R N 0.317 120.601 120.500 -0.359 0.000 2.534 94 R HA 0.500 4.840 4.340 0.000 0.000 0.301 94 R C -0.293 175.907 176.300 -0.167 0.000 0.961 94 R CA -0.194 55.754 56.100 -0.253 0.000 0.871 94 R CB 1.491 31.576 30.300 -0.359 0.000 1.170 94 R HN 0.946 nan 8.270 nan 0.000 0.446 95 G N 2.712 111.506 108.800 -0.010 0.000 2.349 95 G HA2 -0.003 3.957 3.960 0.000 0.000 0.281 95 G HA3 -0.003 3.957 3.960 0.000 0.000 0.281 95 G C 0.533 175.522 174.900 0.147 0.000 1.182 95 G CA -0.373 44.790 45.100 0.105 0.000 0.899 95 G HN 0.796 nan 8.290 nan 0.000 0.455 96 E N 1.313 121.567 120.200 0.090 0.000 2.110 96 E HA -0.104 4.246 4.350 0.000 0.000 0.193 96 E C 0.684 177.386 176.600 0.170 0.000 0.988 96 E CA 1.188 57.694 56.400 0.176 0.000 0.804 96 E CB 0.262 30.009 29.700 0.080 0.000 0.745 96 E HN 0.768 nan 8.360 nan 0.000 0.458 97 D N -1.051 119.374 120.400 0.040 0.000 2.654 97 D HA 0.048 4.688 4.640 0.000 0.000 0.255 97 D C -0.251 176.000 176.300 -0.082 0.000 1.101 97 D CA -0.872 53.104 54.000 -0.039 0.000 1.116 97 D CB -0.081 40.679 40.800 -0.066 0.000 1.348 97 D HN -0.220 nan 8.370 nan 0.000 0.609 98 N N -0.647 117.988 118.700 -0.109 0.000 2.452 98 N HA 0.128 4.868 4.740 0.000 0.000 0.266 98 N C -0.265 175.026 175.510 -0.365 0.000 1.175 98 N CA 0.118 53.046 53.050 -0.203 0.000 0.945 98 N CB -0.546 37.913 38.487 -0.047 0.000 1.063 98 N HN 0.534 nan 8.380 nan 0.000 0.472 99 F N 0.454 119.476 119.950 -1.547 0.000 2.466 99 F HA -0.285 4.242 4.527 -0.000 0.000 0.630 99 F C 0.182 175.173 175.800 -1.348 0.000 0.498 99 F CA 1.154 58.125 58.000 -1.715 0.000 1.125 99 F CB -1.369 37.198 39.000 -0.722 0.000 1.909 99 F HN 0.430 nan 8.300 nan 0.000 0.260 100 S N 0.685 116.333 115.700 -0.087 0.000 2.385 100 S HA 0.321 4.791 4.470 0.000 0.000 0.191 100 S C -1.178 173.357 174.600 -0.109 0.000 1.196 100 S CA -0.654 57.432 58.200 -0.190 0.000 1.178 100 S CB 1.068 64.003 63.200 -0.441 0.000 1.258 100 S HN 0.310 nan 8.310 nan 0.000 0.430 101 D N 1.783 122.156 120.400 -0.044 0.000 2.390 101 D HA 0.271 4.911 4.640 0.000 0.000 0.249 101 D C -0.386 175.975 176.300 0.100 0.000 1.144 101 D CA 0.224 54.224 54.000 -0.000 0.000 0.880 101 D CB -0.134 40.715 40.800 0.082 0.000 1.182 101 D HN 0.492 nan 8.370 nan 0.000 0.451 102 Y N -1.002 119.294 120.300 -0.006 0.000 2.585 102 Y HA -0.145 4.405 4.550 0.000 0.000 0.029 102 Y C -0.830 175.013 175.900 -0.095 0.000 1.781 102 Y CA 0.089 58.196 58.100 0.011 0.000 1.362 102 Y CB -1.221 37.191 38.460 -0.079 0.000 2.012 102 Y HN 0.447 nan 8.280 nan 0.000 0.266 103 W N 2.307 123.610 121.300 0.006 0.000 2.702 103 W HA 0.675 5.335 4.660 0.000 0.000 0.331 103 W C 0.625 177.158 176.519 0.023 0.000 1.049 103 W CA -0.697 56.619 57.345 -0.049 0.000 1.230 103 W CB 1.640 30.977 29.460 -0.206 0.000 1.408 103 W HN 0.821 nan 8.180 nan 0.000 0.492 104 G N 1.707 110.659 108.800 0.253 0.000 2.683 104 G HA2 0.134 4.094 3.960 0.000 0.000 0.260 104 G HA3 0.134 4.094 3.960 0.000 0.000 0.260 104 G C 0.742 175.827 174.900 0.308 0.000 1.238 104 G CA -0.304 44.932 45.100 0.227 0.000 0.934 104 G HN 0.547 nan 8.290 nan 0.000 0.534 105 Q N -0.158 119.786 119.800 0.241 0.000 2.444 105 Q HA 0.272 4.612 4.340 0.000 0.000 0.206 105 Q C 0.781 176.974 176.000 0.322 0.000 0.948 105 Q CA 0.998 56.952 55.803 0.252 0.000 0.946 105 Q CB -0.318 28.509 28.738 0.149 0.000 1.027 105 Q HN 1.806 nan 8.270 nan 0.000 0.513 106 G N -0.159 108.835 108.800 0.323 0.000 2.612 106 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 106 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 106 G C -1.033 173.914 174.900 0.078 0.000 1.274 106 G CA -0.370 44.783 45.100 0.089 0.000 0.849 106 G HN 0.233 nan 8.290 nan 0.000 0.595 107 T N 0.957 115.533 114.554 0.037 0.000 3.237 107 T HA 0.634 4.984 4.350 0.000 0.000 0.319 107 T C -0.304 174.456 174.700 0.100 0.000 1.037 107 T CA -0.078 62.075 62.100 0.087 0.000 1.048 107 T CB 1.730 70.675 68.868 0.130 0.000 1.081 107 T HN 0.873 nan 8.240 nan 0.000 0.455 108 T N 2.578 117.172 114.554 0.067 0.000 2.771 108 T HA 0.594 4.944 4.350 0.000 0.000 0.281 108 T C -0.290 174.473 174.700 0.104 0.000 0.982 108 T CA -0.546 61.596 62.100 0.069 0.000 0.978 108 T CB 1.569 70.445 68.868 0.014 0.000 0.930 108 T HN 0.379 nan 8.240 nan 0.000 0.447 109 V N 3.541 123.558 119.914 0.171 0.000 2.513 109 V HA 0.585 4.705 4.120 0.000 0.000 0.299 109 V C -0.268 175.916 176.094 0.149 0.000 1.035 109 V CA -0.315 62.089 62.300 0.175 0.000 0.889 109 V CB 2.082 34.066 31.823 0.268 0.000 0.988 109 V HN 1.003 nan 8.190 nan 0.000 0.440 110 T N 5.548 120.178 114.554 0.126 0.000 2.833 110 T HA 0.409 4.759 4.350 0.000 0.000 0.297 110 T C -0.552 174.245 174.700 0.161 0.000 1.015 110 T CA -0.276 61.909 62.100 0.142 0.000 0.963 110 T CB 1.152 70.091 68.868 0.118 0.000 0.955 110 T HN 0.449 nan 8.240 nan 0.000 0.449 111 V N 3.341 123.350 119.914 0.159 0.000 2.408 111 V HA 0.732 4.852 4.120 0.000 0.000 0.267 111 V C 0.408 176.590 176.094 0.147 0.000 1.047 111 V CA -0.339 62.044 62.300 0.137 0.000 0.937 111 V CB 0.731 32.626 31.823 0.120 0.000 0.999 111 V HN 0.896 nan 8.190 nan 0.000 0.472 112 S N 2.803 118.591 115.700 0.147 0.000 2.580 112 S HA 0.316 4.786 4.470 0.000 0.000 0.281 112 S C 0.537 175.188 174.600 0.085 0.000 1.129 112 S CA 0.029 58.308 58.200 0.132 0.000 0.862 112 S CB 1.923 65.274 63.200 0.252 0.000 1.090 112 S HN 0.761 nan 8.310 nan 0.000 0.451 113 S N 1.779 117.484 115.700 0.009 0.000 2.558 113 S HA 0.392 4.862 4.470 0.000 0.000 0.217 113 S C 0.942 175.491 174.600 -0.085 0.000 0.975 113 S CA 0.249 58.436 58.200 -0.022 0.000 0.912 113 S CB -0.148 63.033 63.200 -0.033 0.000 0.776 113 S HN 1.065 nan 8.310 nan 0.000 0.526 114 A N 2.860 125.553 122.820 -0.212 0.000 2.406 114 A HA 0.381 4.701 4.320 0.000 0.000 0.243 114 A C 0.551 178.000 177.584 -0.226 0.000 1.082 114 A CA -0.673 51.110 52.037 -0.424 0.000 0.786 114 A CB 0.136 18.427 19.000 -1.181 0.000 1.029 114 A HN 0.545 nan 8.150 nan 0.000 0.495 115 K N 0.435 120.725 120.400 -0.183 0.000 2.258 115 K HA 0.374 4.694 4.320 0.000 0.000 0.264 115 K C -0.319 176.357 176.600 0.127 0.000 1.007 115 K CA 0.042 56.319 56.287 -0.016 0.000 0.941 115 K CB 0.090 32.576 32.500 -0.024 0.000 0.966 115 K HN 0.603 nan 8.250 nan 0.000 0.480 116 T N -0.040 114.642 114.554 0.214 0.000 2.761 116 T HA 0.182 4.532 4.350 0.000 0.000 0.296 116 T C -0.369 174.470 174.700 0.231 0.000 0.934 116 T CA -0.789 61.503 62.100 0.321 0.000 1.091 116 T CB 0.449 69.472 68.868 0.260 0.000 0.896 116 T HN 0.553 nan 8.240 nan 0.000 0.515 117 T N 2.553 117.261 114.554 0.257 0.000 2.815 117 T HA 0.666 5.016 4.350 0.000 0.000 0.289 117 T C 0.428 175.221 174.700 0.156 0.000 1.000 117 T CA -0.795 61.400 62.100 0.158 0.000 0.958 117 T CB 1.258 70.191 68.868 0.107 0.000 0.944 117 T HN 0.965 nan 8.240 nan 0.000 0.442 118 A N 5.295 128.188 122.820 0.120 0.000 2.366 118 A HA 0.657 4.977 4.320 0.000 0.000 0.249 118 A C -2.009 175.573 177.584 -0.004 0.000 1.084 118 A CA -1.252 50.820 52.037 0.059 0.000 0.794 118 A CB -0.215 18.841 19.000 0.094 0.000 1.034 118 A HN 0.584 nan 8.150 nan 0.000 0.491 119 P HA 0.261 nan 4.420 nan 0.000 0.278 119 P C -0.488 176.759 177.300 -0.087 0.000 1.258 119 P CA -0.365 62.719 63.100 -0.026 0.000 0.811 119 P CB 1.305 32.980 31.700 -0.042 0.000 1.063 120 S N 0.062 115.690 115.700 -0.121 0.000 2.437 120 S HA 0.405 4.875 4.470 0.000 0.000 0.305 120 S C -0.444 173.839 174.600 -0.528 0.000 1.109 120 S CA -0.589 57.418 58.200 -0.323 0.000 1.099 120 S CB 0.160 63.246 63.200 -0.191 0.000 1.004 120 S HN 0.173 nan 8.310 nan 0.000 0.475 121 V N 5.859 125.422 119.914 -0.586 0.000 2.435 121 V HA 0.502 4.622 4.120 0.000 0.000 0.290 121 V C -1.362 174.387 176.094 -0.576 0.000 1.030 121 V CA -0.521 61.509 62.300 -0.451 0.000 0.881 121 V CB 1.015 32.688 31.823 -0.250 0.000 0.983 121 V HN 0.813 nan 8.190 nan 0.000 0.445 122 Y N 5.617 125.921 120.300 0.008 0.000 2.391 122 Y HA 0.505 5.055 4.550 0.000 0.000 0.341 122 Y C -2.293 173.624 175.900 0.028 0.000 0.965 122 Y CA -3.020 55.093 58.100 0.021 0.000 1.067 122 Y CB 2.320 40.798 38.460 0.029 0.000 1.199 122 Y HN 0.420 nan 8.280 nan 0.000 0.450 123 P HA 0.158 nan 4.420 nan 0.000 0.287 123 P C -0.789 176.598 177.300 0.146 0.000 1.307 123 P CA -0.080 63.112 63.100 0.153 0.000 0.777 123 P CB 1.035 32.816 31.700 0.135 0.000 0.883 124 L N 3.717 125.024 121.223 0.141 0.000 2.282 124 L HA 0.460 4.800 4.340 0.000 0.000 0.287 124 L C 0.741 177.651 176.870 0.065 0.000 1.075 124 L CA -0.079 54.823 54.840 0.103 0.000 0.839 124 L CB 0.315 42.438 42.059 0.107 0.000 1.219 124 L HN 0.416 nan 8.230 nan 0.000 0.434 125 A N 7.356 130.212 122.820 0.060 0.000 2.384 125 A HA 0.943 5.263 4.320 0.000 0.000 0.312 125 A C -2.442 175.173 177.584 0.051 0.000 1.113 125 A CA -1.248 50.805 52.037 0.026 0.000 0.779 125 A CB 1.597 20.659 19.000 0.103 0.000 1.307 125 A HN 0.452 nan 8.150 nan 0.000 0.436 126 P HA 0.188 nan 4.420 nan 0.000 0.277 126 P C 0.619 177.972 177.300 0.089 0.000 1.240 126 P CA -0.232 62.903 63.100 0.058 0.000 0.798 126 P CB 1.712 33.437 31.700 0.042 0.000 0.979 127 V N 1.512 121.463 119.914 0.061 0.000 2.407 127 V HA 0.021 4.141 4.120 0.000 0.000 0.245 127 V C 0.758 176.888 176.094 0.061 0.000 1.041 127 V CA 1.572 63.906 62.300 0.057 0.000 1.040 127 V CB -0.055 31.790 31.823 0.036 0.000 0.671 127 V HN 0.907 nan 8.190 nan 0.000 0.455 128 C N -2.430 116.904 119.300 0.056 0.000 2.873 128 C HA 0.538 4.998 4.460 0.000 0.000 0.316 128 C C -0.259 174.756 174.990 0.041 0.000 1.294 128 C CA -0.198 58.852 59.018 0.053 0.000 1.222 128 C CB 0.594 28.358 27.740 0.039 0.000 1.309 128 C HN 1.587 nan 8.230 nan 0.000 0.460 129 G N 2.673 111.495 108.800 0.037 0.000 2.592 129 G HA2 0.249 4.209 3.960 0.000 0.000 0.685 129 G HA3 0.249 4.209 3.960 0.000 0.000 0.685 129 G C -1.188 173.728 174.900 0.027 0.000 1.278 129 G CA 0.248 45.364 45.100 0.027 0.000 0.822 129 G HN 1.070 nan 8.290 nan 0.000 0.652 134 T N 1.130 115.682 114.554 -0.003 0.000 12.792 134 T HA -0.235 4.115 4.350 0.000 0.000 0.419 134 T C 0.816 175.516 174.700 0.001 0.000 1.441 134 T CA 2.478 64.576 62.100 -0.003 0.000 2.374 134 T CB -1.339 67.524 68.868 -0.009 0.000 2.832 134 T HN 1.998 nan 8.240 nan 0.000 0.733 135 G N -0.742 108.059 108.800 0.002 0.000 2.093 135 G HA2 0.495 4.455 3.960 0.000 0.000 0.298 135 G HA3 0.495 4.455 3.960 0.000 0.000 0.298 135 G C -0.081 174.823 174.900 0.006 0.000 1.713 135 G CA 0.220 45.324 45.100 0.005 0.000 0.907 135 G HN 1.389 nan 8.290 nan 0.000 0.702 136 S N -1.060 114.647 115.700 0.011 0.000 3.682 136 S HA -0.064 4.406 4.470 0.000 0.000 0.354 136 S C 0.528 175.138 174.600 0.016 0.000 1.034 136 S CA 1.561 59.770 58.200 0.015 0.000 1.084 136 S CB -2.083 61.123 63.200 0.011 0.000 0.903 136 S HN 2.437 nan 8.310 nan 0.000 0.470 137 S N -1.788 113.923 115.700 0.018 0.000 2.567 137 S HA 0.813 5.283 4.470 0.000 0.000 0.270 137 S C -0.939 173.670 174.600 0.016 0.000 1.152 137 S CA -0.341 57.866 58.200 0.011 0.000 0.835 137 S CB 2.282 65.477 63.200 -0.007 0.000 1.115 137 S HN 1.235 nan 8.310 nan 0.000 0.459 138 V N 1.189 121.103 119.914 0.000 0.000 2.808 138 V HA 0.747 4.867 4.120 0.000 0.000 0.308 138 V C -0.987 175.037 176.094 -0.116 0.000 1.099 138 V CA -0.042 62.251 62.300 -0.013 0.000 0.920 138 V CB 2.140 34.021 31.823 0.096 0.000 1.014 138 V HN 1.168 nan 8.190 nan 0.000 0.425 139 T N 7.707 122.182 114.554 -0.132 0.000 2.867 139 T HA 0.705 5.055 4.350 0.000 0.000 0.282 139 T C -0.390 174.148 174.700 -0.271 0.000 1.000 139 T CA -0.275 61.712 62.100 -0.189 0.000 1.042 139 T CB 1.176 69.976 68.868 -0.115 0.000 0.973 139 T HN 0.582 nan 8.240 nan 0.000 0.465 140 L N 1.033 122.043 121.223 -0.355 0.000 2.279 140 L HA 0.937 5.277 4.340 0.000 0.000 0.262 140 L C 0.593 177.381 176.870 -0.136 0.000 1.019 140 L CA -1.071 53.563 54.840 -0.343 0.000 0.823 140 L CB 2.049 43.772 42.059 -0.560 0.000 1.358 140 L HN 0.805 nan 8.230 nan 0.000 0.432 141 G N -1.044 107.804 108.800 0.079 0.000 2.727 141 G HA2 0.614 4.574 3.960 0.000 0.000 0.289 141 G HA3 0.614 4.574 3.960 0.000 0.000 0.289 141 G C -2.179 172.939 174.900 0.363 0.000 1.418 141 G CA -0.464 44.791 45.100 0.259 0.000 0.818 141 G HN 0.703 nan 8.290 nan 0.000 0.486 142 c N -0.472 118.302 118.600 0.290 0.000 3.113 142 c HA 0.711 5.281 4.570 0.000 0.000 0.376 142 c C -1.727 172.447 174.090 0.141 0.000 1.077 142 c CA -0.613 55.811 56.329 0.159 0.000 1.253 142 c CB 0.545 43.045 42.510 -0.016 0.000 1.637 142 c HN 0.901 nan 8.230 nan 0.000 0.535 143 L N 4.996 126.301 121.223 0.137 0.000 2.362 143 L HA 0.866 5.206 4.340 0.000 0.000 0.271 143 L C -0.778 176.160 176.870 0.112 0.000 1.002 143 L CA -0.241 54.694 54.840 0.158 0.000 0.818 143 L CB 2.176 44.368 42.059 0.223 0.000 1.298 143 L HN 0.542 nan 8.230 nan 0.000 0.420 144 V N 4.687 124.675 119.914 0.122 0.000 2.327 144 V HA 0.426 4.546 4.120 0.000 0.000 0.272 144 V C -0.255 175.986 176.094 0.245 0.000 1.019 144 V CA -0.743 61.611 62.300 0.090 0.000 0.814 144 V CB 0.935 32.757 31.823 -0.002 0.000 1.040 144 V HN 0.673 nan 8.190 nan 0.000 0.440 145 K N 2.002 122.516 120.400 0.189 0.000 2.123 145 K HA 0.732 5.052 4.320 0.000 0.000 0.259 145 K C 1.092 177.787 176.600 0.158 0.000 0.960 145 K CA 0.123 56.525 56.287 0.190 0.000 0.872 145 K CB 1.828 34.452 32.500 0.206 0.000 1.079 145 K HN 0.753 nan 8.250 nan 0.000 0.440 146 G N 1.155 110.015 108.800 0.098 0.000 2.232 146 G HA2 -0.255 3.705 3.960 0.000 0.000 0.226 146 G HA3 -0.255 3.705 3.960 0.000 0.000 0.226 146 G C -0.279 174.674 174.900 0.090 0.000 0.996 146 G CA 0.325 45.469 45.100 0.073 0.000 0.626 146 G HN 0.629 nan 8.290 nan 0.000 0.509 147 Y N -0.370 119.929 120.300 -0.001 0.000 2.300 147 Y HA 0.787 5.337 4.550 0.000 0.000 0.328 147 Y C -0.252 175.801 175.900 0.255 0.000 1.270 147 Y CA -2.569 55.499 58.100 -0.052 0.000 1.352 147 Y CB 0.622 38.831 38.460 -0.418 0.000 1.286 147 Y HN 0.368 nan 8.280 nan 0.000 0.536 148 F N 3.555 123.633 119.950 0.214 0.000 2.628 148 F HA 0.639 5.166 4.527 0.000 0.000 0.309 148 F C -2.954 173.098 175.800 0.420 0.000 1.108 148 F CA -2.390 55.794 58.000 0.307 0.000 0.971 148 F CB 2.380 41.453 39.000 0.123 0.000 1.279 148 F HN 0.468 nan 8.300 nan 0.000 0.441 149 P HA 0.238 nan 4.420 nan 0.000 0.284 149 P C -1.107 176.126 177.300 -0.112 0.000 1.287 149 P CA -0.397 62.242 63.100 -0.769 0.000 0.824 149 P CB 1.142 32.242 31.700 -1.000 0.000 1.180 150 E N 0.718 120.683 120.200 -0.392 0.000 2.415 150 E HA 0.107 4.457 4.350 0.000 0.000 0.262 150 E C -1.655 174.861 176.600 -0.140 0.000 1.038 150 E CA -0.893 55.340 56.400 -0.278 0.000 0.921 150 E CB -0.021 29.370 29.700 -0.514 0.000 0.950 150 E HN 0.410 nan 8.360 nan 0.000 0.438 151 P HA 0.285 nan 4.420 nan 0.000 0.293 151 P C -0.891 176.384 177.300 -0.042 0.000 1.304 151 P CA -0.448 62.612 63.100 -0.066 0.000 0.767 151 P CB 1.013 32.666 31.700 -0.077 0.000 1.247 152 V N -0.965 118.877 119.914 -0.120 0.000 2.924 152 V HA 0.290 4.410 4.120 0.000 0.000 0.300 152 V C -0.848 175.149 176.094 -0.161 0.000 1.227 152 V CA -0.327 61.843 62.300 -0.217 0.000 0.954 152 V CB 2.445 33.897 31.823 -0.618 0.000 1.055 152 V HN 0.630 nan 8.190 nan 0.000 0.429 153 T N 6.381 120.849 114.554 -0.143 0.000 2.770 153 T HA 0.658 5.008 4.350 0.000 0.000 0.283 153 T C -0.380 174.235 174.700 -0.142 0.000 0.988 153 T CA -0.159 61.872 62.100 -0.116 0.000 0.957 153 T CB 1.362 70.175 68.868 -0.091 0.000 0.930 153 T HN 0.494 nan 8.240 nan 0.000 0.443 163 S N 0.203 115.933 115.700 0.050 0.000 3.350 163 S HA -0.263 4.207 4.470 0.000 0.000 0.341 163 S C 1.555 176.173 174.600 0.029 0.000 1.176 163 S CA 1.755 59.971 58.200 0.027 0.000 0.972 163 S CB -1.284 61.932 63.200 0.027 0.000 0.953 163 S HN 1.190 nan 8.310 nan 0.000 0.565 164 G N -0.447 108.381 108.800 0.046 0.000 2.336 164 G HA2 -0.370 3.590 3.960 0.000 0.000 0.233 164 G HA3 -0.370 3.590 3.960 0.000 0.000 0.233 164 G C 0.937 175.867 174.900 0.051 0.000 1.053 164 G CA 0.601 45.727 45.100 0.043 0.000 0.625 164 G HN 1.086 nan 8.290 nan 0.000 0.511 165 S N -0.168 115.562 115.700 0.050 0.000 2.419 165 S HA 0.086 4.556 4.470 0.000 0.000 0.235 165 S C 0.895 175.525 174.600 0.050 0.000 1.019 165 S CA 1.238 59.464 58.200 0.043 0.000 0.982 165 S CB 0.088 63.313 63.200 0.041 0.000 0.789 165 S HN 0.654 nan 8.310 nan 0.000 0.490 166 L N 1.785 123.055 121.223 0.079 0.000 2.259 166 L HA 0.384 4.724 4.340 0.000 0.000 0.288 166 L C 0.420 177.332 176.870 0.070 0.000 1.051 166 L CA 0.125 55.005 54.840 0.067 0.000 0.824 166 L CB 0.824 42.939 42.059 0.094 0.000 1.206 166 L HN -0.050 nan 8.230 nan 0.000 0.429 167 S N 0.387 116.100 115.700 0.022 0.000 3.066 167 S HA 0.168 4.638 4.470 0.000 0.000 0.235 167 S C 0.536 175.121 174.600 -0.026 0.000 0.995 167 S CA -0.166 58.041 58.200 0.011 0.000 0.835 167 S CB 0.184 63.389 63.200 0.007 0.000 0.814 167 S HN 0.533 nan 8.310 nan 0.000 0.594 168 S N 1.763 117.444 115.700 -0.031 0.000 2.555 168 S HA 0.485 4.955 4.470 0.000 0.000 0.293 168 S C 0.539 175.103 174.600 -0.061 0.000 1.248 168 S CA 0.678 58.853 58.200 -0.041 0.000 1.096 168 S CB -0.436 62.746 63.200 -0.030 0.000 0.881 168 S HN 0.860 nan 8.310 nan 0.000 0.498 172 H N 2.080 121.094 119.070 -0.095 0.000 3.078 172 H HA 0.524 5.080 4.556 0.000 0.000 0.319 172 H C -0.826 174.315 175.328 -0.312 0.000 0.995 172 H CA -0.267 55.620 56.048 -0.268 0.000 1.417 172 H CB 2.172 31.721 29.762 -0.355 0.000 1.598 172 H HN 0.868 nan 8.280 nan 0.000 0.515 173 T N 4.372 118.815 114.554 -0.185 0.000 2.799 173 T HA 0.264 4.614 4.350 0.000 0.000 0.286 173 T C 0.259 174.784 174.700 -0.292 0.000 0.973 173 T CA -0.375 61.677 62.100 -0.080 0.000 1.035 173 T CB 0.420 69.291 68.868 0.004 0.000 0.932 173 T HN 0.171 nan 8.240 nan 0.000 0.469 174 F N 2.985 123.002 119.950 0.112 0.000 2.368 174 F HA 0.438 4.966 4.527 0.000 0.000 0.315 174 F C -1.636 174.212 175.800 0.079 0.000 1.145 174 F CA -2.111 55.947 58.000 0.097 0.000 1.095 174 F CB 0.055 39.114 39.000 0.099 0.000 1.286 174 F HN 0.352 nan 8.300 nan 0.000 0.530 175 P HA 0.287 nan 4.420 nan 0.000 0.274 175 P C -1.229 176.190 177.300 0.198 0.000 1.237 175 P CA -0.334 62.873 63.100 0.179 0.000 0.793 175 P CB 0.660 32.452 31.700 0.153 0.000 0.977 176 A N 1.298 124.210 122.820 0.153 0.000 2.304 176 A HA 0.549 4.869 4.320 0.000 0.000 0.271 176 A C -0.489 177.226 177.584 0.219 0.000 1.091 176 A CA -0.251 51.901 52.037 0.192 0.000 0.812 176 A CB 0.416 19.478 19.000 0.104 0.000 1.056 176 A HN 0.432 nan 8.150 nan 0.000 0.489 177 V N 2.000 122.070 119.914 0.260 0.000 2.888 177 V HA 0.590 4.710 4.120 0.000 0.000 0.309 177 V C -1.470 174.727 176.094 0.172 0.000 1.114 177 V CA -0.756 61.667 62.300 0.205 0.000 0.940 177 V CB 1.810 33.700 31.823 0.113 0.000 1.021 177 V HN 1.004 nan 8.190 nan 0.000 0.426 178 L N 5.467 126.729 121.223 0.064 0.000 2.257 178 L HA 0.579 4.919 4.340 0.000 0.000 0.290 178 L C -0.136 176.657 176.870 -0.128 0.000 1.044 178 L CA 0.535 55.253 54.840 -0.204 0.000 0.810 178 L CB 1.206 43.138 42.059 -0.210 0.000 1.193 178 L HN 0.859 nan 8.230 nan 0.000 0.425 179 Q N 4.134 123.843 119.800 -0.152 0.000 2.425 179 Q HA 0.556 4.896 4.340 0.000 0.000 0.254 179 Q C -0.496 175.428 176.000 -0.127 0.000 1.032 179 Q CA -0.220 55.524 55.803 -0.097 0.000 0.798 179 Q CB 0.609 29.308 28.738 -0.065 0.000 1.210 179 Q HN 1.000 nan 8.270 nan 0.000 0.491 184 L N -0.720 120.352 121.223 -0.251 0.000 2.230 184 L HA 0.651 4.991 4.340 0.000 0.000 0.255 184 L C -0.763 175.842 176.870 -0.442 0.000 1.039 184 L CA -0.836 53.861 54.840 -0.239 0.000 0.846 184 L CB -0.235 41.763 42.059 -0.101 0.000 1.419 184 L HN -0.155 nan 8.230 nan 0.000 0.435 185 Y N -1.069 119.064 120.300 -0.278 0.000 2.419 185 Y HA 0.682 5.232 4.550 0.000 0.000 0.328 185 Y C 0.368 176.018 175.900 -0.416 0.000 1.162 185 Y CA -0.397 57.433 58.100 -0.451 0.000 1.174 185 Y CB 2.084 39.983 38.460 -0.935 0.000 1.228 185 Y HN 0.535 nan 8.280 nan 0.000 0.473 186 T N 3.318 117.885 114.554 0.023 0.000 2.916 186 T HA 0.584 4.934 4.350 0.000 0.000 0.298 186 T C -1.755 173.076 174.700 0.219 0.000 1.031 186 T CA -0.507 61.669 62.100 0.127 0.000 0.993 186 T CB 1.338 70.253 68.868 0.078 0.000 1.045 186 T HN 0.399 nan 8.240 nan 0.000 0.454 187 L N 2.118 123.506 121.223 0.275 0.000 2.376 187 L HA 0.906 5.246 4.340 0.000 0.000 0.258 187 L C -1.112 175.879 176.870 0.201 0.000 1.013 187 L CA -0.168 54.827 54.840 0.258 0.000 0.822 187 L CB 2.440 44.678 42.059 0.298 0.000 1.388 187 L HN 0.687 nan 8.230 nan 0.000 0.413 188 S N 0.881 116.726 115.700 0.242 0.000 2.556 188 S HA 0.828 5.298 4.470 0.000 0.000 0.271 188 S C -1.489 173.377 174.600 0.443 0.000 1.135 188 S CA -0.667 57.695 58.200 0.270 0.000 0.858 188 S CB 1.793 65.095 63.200 0.170 0.000 1.114 188 S HN 0.685 nan 8.310 nan 0.000 0.468 189 S N 1.010 116.957 115.700 0.411 0.000 2.533 189 S HA 0.751 5.221 4.470 0.000 0.000 0.271 189 S C -1.361 173.561 174.600 0.538 0.000 1.143 189 S CA -0.492 57.989 58.200 0.467 0.000 0.891 189 S CB 1.202 64.634 63.200 0.387 0.000 1.105 189 S HN 0.673 nan 8.310 nan 0.000 0.468 190 S N 1.864 117.813 115.700 0.415 0.000 2.568 190 S HA 0.843 5.313 4.470 0.000 0.000 0.302 190 S C -1.159 173.398 174.600 -0.072 0.000 1.082 190 S CA -0.781 57.532 58.200 0.188 0.000 1.009 190 S CB 1.820 65.131 63.200 0.184 0.000 1.069 190 S HN 0.867 nan 8.310 nan 0.000 0.500 191 V N 2.239 121.922 119.914 -0.384 0.000 2.653 191 V HA 0.429 4.549 4.120 0.000 0.000 0.298 191 V C -1.095 174.751 176.094 -0.413 0.000 1.097 191 V CA -0.256 61.700 62.300 -0.574 0.000 0.908 191 V CB 1.870 32.849 31.823 -1.407 0.000 1.024 191 V HN 0.997 nan 8.190 nan 0.000 0.435 192 T N 6.672 121.084 114.554 -0.236 0.000 2.733 192 T HA 0.573 4.923 4.350 0.000 0.000 0.294 192 T C -0.046 174.562 174.700 -0.153 0.000 0.956 192 T CA -0.233 61.763 62.100 -0.173 0.000 0.987 192 T CB 1.076 69.886 68.868 -0.096 0.000 0.920 192 T HN 0.719 nan 8.240 nan 0.000 0.470 193 V N 1.738 121.562 119.914 -0.151 0.000 3.096 193 V HA 0.743 4.863 4.120 0.000 0.000 0.319 193 V C 0.815 176.895 176.094 -0.023 0.000 1.082 193 V CA -1.319 60.927 62.300 -0.089 0.000 1.022 193 V CB 1.124 32.897 31.823 -0.083 0.000 1.103 193 V HN 0.907 nan 8.190 nan 0.000 0.455 194 T N -1.281 113.278 114.554 0.009 0.000 2.904 194 T HA 0.231 4.581 4.350 0.000 0.000 0.290 194 T C 1.166 175.901 174.700 0.059 0.000 1.018 194 T CA 0.216 62.331 62.100 0.025 0.000 1.075 194 T CB 1.107 69.988 68.868 0.021 0.000 0.986 194 T HN 0.688 nan 8.240 nan 0.000 0.523 195 S N 1.852 117.586 115.700 0.056 0.000 2.392 195 S HA -0.097 4.373 4.470 0.000 0.000 0.232 195 S C 1.382 176.025 174.600 0.070 0.000 1.041 195 S CA 1.110 59.355 58.200 0.074 0.000 1.026 195 S CB -0.577 62.651 63.200 0.048 0.000 0.845 195 S HN 0.856 nan 8.310 nan 0.000 0.465 199 W N 2.495 123.791 121.300 -0.007 0.000 3.256 199 W HA 0.683 5.343 4.660 -0.000 0.000 0.324 199 W C -3.180 173.340 176.519 0.002 0.000 1.196 199 W CA -1.636 55.708 57.345 -0.002 0.000 1.206 199 W CB 1.412 30.866 29.460 -0.009 0.000 1.385 199 W HN -0.139 nan 8.180 nan 0.000 0.522 203 Q N 1.910 121.750 119.800 0.066 0.000 2.316 203 Q HA 0.580 4.920 4.340 0.000 0.000 0.215 203 Q C -0.614 175.486 176.000 0.166 0.000 1.020 203 Q CA 0.086 55.949 55.803 0.101 0.000 0.970 203 Q CB 0.525 29.327 28.738 0.105 0.000 1.187 203 Q HN 0.409 nan 8.270 nan 0.000 0.546 204 S N 1.235 117.028 115.700 0.154 0.000 2.921 204 S HA 0.278 4.748 4.470 0.000 0.000 0.244 204 S C 0.273 175.002 174.600 0.214 0.000 1.291 204 S CA -0.534 57.776 58.200 0.183 0.000 1.010 204 S CB -0.085 63.187 63.200 0.120 0.000 1.255 204 S HN 0.288 nan 8.310 nan 0.000 0.492 205 I N 2.631 123.373 120.570 0.286 0.000 2.634 205 I HA 0.322 4.492 4.170 0.000 0.000 0.284 205 I C 1.009 177.281 176.117 0.259 0.000 1.124 205 I CA 0.542 61.972 61.300 0.217 0.000 1.417 205 I CB 0.164 38.194 38.000 0.049 0.000 1.396 205 I HN 0.361 nan 8.210 nan 0.000 0.571 209 N N 1.915 120.434 118.700 -0.302 0.000 2.430 209 N HA 0.538 5.278 4.740 0.000 0.000 0.265 209 N C -0.598 174.788 175.510 -0.206 0.000 1.100 209 N CA -0.108 52.830 53.050 -0.187 0.000 0.961 209 N CB 1.268 39.683 38.487 -0.120 0.000 1.075 209 N HN 0.338 nan 8.380 nan 0.000 0.478 210 V N 1.419 121.231 119.914 -0.169 0.000 2.443 210 V HA 0.669 4.789 4.120 0.000 0.000 0.293 210 V C -0.374 175.647 176.094 -0.121 0.000 1.021 210 V CA -0.930 61.267 62.300 -0.172 0.000 0.848 210 V CB 1.366 33.071 31.823 -0.197 0.000 0.998 210 V HN 0.757 nan 8.190 nan 0.000 0.424 211 A N 3.202 125.957 122.820 -0.107 0.000 2.260 211 A HA 0.653 4.973 4.320 0.000 0.000 0.314 211 A C -0.659 176.898 177.584 -0.044 0.000 1.257 211 A CA -0.355 51.640 52.037 -0.070 0.000 0.871 211 A CB 0.166 19.124 19.000 -0.070 0.000 1.166 211 A HN 0.942 nan 8.150 nan 0.000 0.522 212 H N 4.891 123.883 119.070 -0.130 0.000 2.724 212 H HA 0.410 4.966 4.556 0.000 0.000 0.278 212 H C -2.120 173.164 175.328 -0.074 0.000 1.159 212 H CA -2.284 53.686 56.048 -0.130 0.000 1.254 212 H CB 1.098 30.797 29.762 -0.105 0.000 1.412 212 H HN 0.349 nan 8.280 nan 0.000 0.488 213 P HA -0.191 nan 4.420 nan 0.000 0.214 213 P C 1.391 178.521 177.300 -0.284 0.000 1.163 213 P CA 2.015 64.980 63.100 -0.224 0.000 0.883 213 P CB 0.090 31.686 31.700 -0.173 0.000 0.788 214 A N -0.034 122.490 122.820 -0.493 0.000 1.971 214 A HA -0.201 4.119 4.320 0.000 0.000 0.222 214 A C 1.760 179.220 177.584 -0.207 0.000 1.182 214 A CA 2.567 54.370 52.037 -0.391 0.000 0.649 214 A CB -1.401 17.290 19.000 -0.515 0.000 0.818 214 A HN 0.410 nan 8.150 nan 0.000 0.458 215 S N -3.381 112.210 115.700 -0.181 0.000 2.794 215 S HA 0.441 4.911 4.470 0.000 0.000 0.244 215 S C 0.372 174.995 174.600 0.039 0.000 1.045 215 S CA 0.591 58.813 58.200 0.036 0.000 1.114 215 S CB -0.099 63.208 63.200 0.178 0.000 1.085 215 S HN 0.933 nan 8.310 nan 0.000 0.488 216 S N 0.520 116.207 115.700 -0.021 0.000 3.143 216 S HA -0.197 4.273 4.470 0.000 0.000 0.291 216 S C 0.588 175.193 174.600 0.008 0.000 1.294 216 S CA 1.614 59.808 58.200 -0.010 0.000 1.115 216 S CB -2.558 60.641 63.200 -0.002 0.000 1.318 216 S HN 0.977 nan 8.310 nan 0.000 0.685 217 T N 2.957 117.535 114.554 0.041 0.000 2.901 217 T HA 0.447 4.797 4.350 0.000 0.000 0.301 217 T C -0.060 174.643 174.700 0.006 0.000 1.012 217 T CA -0.339 61.783 62.100 0.038 0.000 1.135 217 T CB 0.893 69.808 68.868 0.078 0.000 0.936 217 T HN 0.504 nan 8.240 nan 0.000 0.539 218 K N 1.117 121.506 120.400 -0.017 0.000 2.616 218 K HA 0.486 4.806 4.320 0.000 0.000 0.255 218 K C -1.699 174.875 176.600 -0.044 0.000 0.995 218 K CA -0.777 55.487 56.287 -0.038 0.000 0.860 218 K CB 0.945 33.421 32.500 -0.039 0.000 1.264 218 K HN 0.369 nan 8.250 nan 0.000 0.451 219 V N 1.414 121.288 119.914 -0.066 0.000 2.834 219 V HA 0.423 4.543 4.120 0.000 0.000 0.313 219 V C -0.716 175.331 176.094 -0.078 0.000 1.060 219 V CA -0.589 61.667 62.300 -0.073 0.000 0.989 219 V CB 1.671 33.433 31.823 -0.102 0.000 1.041 219 V HN 0.782 nan 8.190 nan 0.000 0.459 220 D N 1.596 121.958 120.400 -0.063 0.000 2.429 220 D HA 0.271 4.911 4.640 0.000 0.000 0.255 220 D C -0.452 175.822 176.300 -0.043 0.000 1.257 220 D CA -0.559 53.404 54.000 -0.061 0.000 0.890 220 D CB 0.696 41.478 40.800 -0.030 0.000 1.267 220 D HN 0.215 nan 8.370 nan 0.000 0.521 221 K N 1.056 121.422 120.400 -0.058 0.000 2.326 221 K HA 0.160 4.480 4.320 0.000 0.000 0.275 221 K C 0.551 177.167 176.600 0.028 0.000 1.018 221 K CA -0.167 56.114 56.287 -0.010 0.000 0.962 221 K CB 1.483 33.980 32.500 -0.006 0.000 0.953 221 K HN 0.234 nan 8.250 nan 0.000 0.475 222 K N 1.993 122.434 120.400 0.068 0.000 2.087 222 K HA 0.242 4.562 4.320 0.000 0.000 0.255 222 K C -0.436 176.255 176.600 0.152 0.000 0.988 222 K CA -0.649 55.708 56.287 0.116 0.000 0.915 222 K CB 0.627 33.196 32.500 0.114 0.000 1.043 222 K HN 0.264 nan 8.250 nan 0.000 0.457 223 I N 3.841 124.538 120.570 0.212 0.000 2.316 223 I HA 0.114 4.284 4.170 0.000 0.000 0.286 223 I C -0.700 175.634 176.117 0.362 0.000 1.107 223 I CA -0.198 61.243 61.300 0.236 0.000 1.219 223 I CB 0.657 38.747 38.000 0.149 0.000 1.455 223 I HN 0.563 nan 8.210 nan 0.000 0.498 224 E N 7.225 127.585 120.200 0.268 0.000 2.373 224 E HA 0.115 4.465 4.350 0.000 0.000 0.267 224 E C -1.211 175.577 176.600 0.314 0.000 1.032 224 E CA -1.072 55.478 56.400 0.251 0.000 0.889 224 E CB 0.234 30.020 29.700 0.144 0.000 0.984 224 E HN 0.296 nan 8.360 nan 0.000 0.425 225 P HA -0.315 nan 4.420 nan 0.000 0.218 225 P C -0.085 177.330 177.300 0.192 0.000 1.154 225 P CA 1.492 64.663 63.100 0.118 0.000 0.872 225 P CB -0.232 31.366 31.700 -0.170 0.000 0.790 226 R N -0.320 120.254 120.500 0.124 0.000 2.727 226 R HA -0.096 4.244 4.340 0.000 0.000 0.224 226 R C 0.219 176.579 176.300 0.099 0.000 0.789 226 R CA 0.662 56.823 56.100 0.103 0.000 0.532 226 R CB -2.525 27.844 30.300 0.115 0.000 1.130 226 R HN 0.353 nan 8.270 nan 0.000 0.511 227 G N 0.000 108.842 108.800 0.070 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 45.140 45.100 0.066 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925