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 3cfk_1_N DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.580 176.600 -0.034 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 V N 3.008 122.846 119.914 -0.126 0.000 2.555 2 V HA 0.201 4.322 4.120 0.002 0.000 0.286 2 V C -0.080 175.984 176.094 -0.050 0.000 1.044 2 V CA 0.399 62.597 62.300 -0.169 0.000 1.026 2 V CB 0.733 32.071 31.823 -0.809 0.000 0.981 2 V HN 0.476 nan 8.190 nan 0.000 0.480 3 K N 5.416 125.840 120.400 0.039 0.000 2.378 3 K HA 0.709 5.030 4.320 0.002 0.000 0.252 3 K C -1.257 175.392 176.600 0.081 0.000 0.931 3 K CA -0.613 55.703 56.287 0.048 0.000 0.794 3 K CB 2.274 34.786 32.500 0.020 0.000 1.181 3 K HN 0.474 nan 8.250 nan 0.000 0.425 4 L N 4.615 125.886 121.223 0.080 0.000 2.462 4 L HA 0.352 4.693 4.340 0.002 0.000 0.255 4 L C -1.061 175.843 176.870 0.056 0.000 1.076 4 L CA -0.493 54.389 54.840 0.070 0.000 0.920 4 L CB 0.766 42.876 42.059 0.085 0.000 1.214 4 L HN 0.432 nan 8.230 nan 0.000 0.472 5 L N 2.552 123.792 121.223 0.027 0.000 2.261 5 L HA 0.334 4.675 4.340 0.002 0.000 0.289 5 L C 0.198 177.095 176.870 0.045 0.000 1.059 5 L CA -0.388 54.474 54.840 0.036 0.000 0.816 5 L CB 1.095 43.164 42.059 0.016 0.000 1.191 5 L HN 0.512 nan 8.230 nan 0.000 0.431 6 E N 2.125 122.375 120.200 0.085 0.000 2.319 6 E HA 0.516 4.867 4.350 0.002 0.000 0.268 6 E C -0.284 176.379 176.600 0.105 0.000 1.050 6 E CA -0.161 56.318 56.400 0.132 0.000 0.878 6 E CB 1.581 31.401 29.700 0.201 0.000 1.066 6 E HN 0.657 nan 8.360 nan 0.000 0.406 7 S N -0.529 115.241 115.700 0.117 0.000 2.636 7 S HA 0.703 5.174 4.470 0.002 0.000 0.268 7 S C 0.462 175.099 174.600 0.061 0.000 1.159 7 S CA -0.431 57.811 58.200 0.071 0.000 0.815 7 S CB 1.426 64.655 63.200 0.048 0.000 1.130 7 S HN 0.954 nan 8.310 nan 0.000 0.471 8 G N -0.666 108.147 108.800 0.021 0.000 2.184 8 G HA2 0.097 4.058 3.960 0.002 0.000 0.206 8 G HA3 0.097 4.058 3.960 0.002 0.000 0.206 8 G C 0.684 175.557 174.900 -0.044 0.000 0.995 8 G CA 0.201 45.296 45.100 -0.009 0.000 0.651 8 G HN 1.528 nan 8.290 nan 0.000 0.511 9 G N -0.655 108.123 108.800 -0.037 0.000 2.588 9 G HA2 0.805 4.766 3.960 0.002 0.000 0.278 9 G HA3 0.805 4.766 3.960 0.002 0.000 0.278 9 G C 0.775 175.643 174.900 -0.054 0.000 1.307 9 G CA 1.080 46.147 45.100 -0.055 0.000 1.016 9 G HN 1.855 nan 8.290 nan 0.000 0.503 10 G N -1.850 106.916 108.800 -0.057 0.000 2.260 10 G HA2 0.255 4.216 3.960 0.002 0.000 0.250 10 G HA3 0.255 4.216 3.960 0.002 0.000 0.250 10 G C -1.236 173.629 174.900 -0.057 0.000 1.340 10 G CA -0.422 44.639 45.100 -0.065 0.000 1.056 10 G HN 0.984 nan 8.290 nan 0.000 0.471 11 L N 1.325 122.519 121.223 -0.050 0.000 2.331 11 L HA 0.710 5.051 4.340 0.002 0.000 0.278 11 L C 0.715 177.578 176.870 -0.011 0.000 1.106 11 L CA 0.695 55.522 54.840 -0.022 0.000 0.824 11 L CB 0.953 43.015 42.059 0.005 0.000 1.142 11 L HN 1.403 nan 8.230 nan 0.000 0.443 12 A N 4.548 127.367 122.820 -0.001 0.000 2.454 12 A HA 0.630 4.951 4.320 0.002 0.000 0.302 12 A C -1.002 176.592 177.584 0.016 0.000 1.079 12 A CA -0.654 51.378 52.037 -0.007 0.000 0.731 12 A CB 1.268 20.247 19.000 -0.035 0.000 1.299 12 A HN 0.667 nan 8.150 nan 0.000 0.413 13 Q N 0.988 120.793 119.800 0.008 0.000 2.259 13 Q HA 0.377 4.718 4.340 0.002 0.000 0.246 13 Q C -2.338 173.666 176.000 0.005 0.000 0.920 13 Q CA -1.711 54.102 55.803 0.017 0.000 0.895 13 Q CB 0.875 29.619 28.738 0.011 0.000 1.220 13 Q HN 0.428 nan 8.270 nan 0.000 0.439 14 P HA -0.052 nan 4.420 nan 0.000 0.265 14 P C 0.415 177.708 177.300 -0.012 0.000 1.193 14 P CA 1.026 64.129 63.100 0.004 0.000 0.765 14 P CB 0.515 32.223 31.700 0.013 0.000 0.823 15 G N 1.677 110.462 108.800 -0.025 0.000 2.299 15 G HA2 -0.188 3.773 3.960 0.002 0.000 0.237 15 G HA3 -0.188 3.773 3.960 0.002 0.000 0.237 15 G C 0.689 175.560 174.900 -0.047 0.000 1.027 15 G CA -0.034 45.044 45.100 -0.036 0.000 0.619 15 G HN 0.896 nan 8.290 nan 0.000 0.513 16 G N 0.124 108.898 108.800 -0.044 0.000 2.616 16 G HA2 0.639 4.600 3.960 0.002 0.000 0.268 16 G HA3 0.639 4.600 3.960 0.002 0.000 0.268 16 G C 0.455 175.310 174.900 -0.075 0.000 1.213 16 G CA 1.163 46.231 45.100 -0.052 0.000 0.926 16 G HN 1.696 nan 8.290 nan 0.000 0.523 17 S N -1.620 114.032 115.700 -0.081 0.000 2.726 17 S HA 0.825 5.296 4.470 0.002 0.000 0.308 17 S C -1.046 173.491 174.600 -0.105 0.000 1.115 17 S CA -0.767 57.370 58.200 -0.105 0.000 0.965 17 S CB 2.019 65.158 63.200 -0.102 0.000 1.145 17 S HN 0.883 nan 8.310 nan 0.000 0.532 18 L N 0.307 121.453 121.223 -0.130 0.000 2.591 18 L HA 0.587 4.928 4.340 0.002 0.000 0.257 18 L C -1.463 175.315 176.870 -0.154 0.000 0.935 18 L CA -0.299 54.460 54.840 -0.135 0.000 0.873 18 L CB 2.219 44.184 42.059 -0.158 0.000 1.397 18 L HN 0.988 nan 8.230 nan 0.000 0.414 19 K N 4.608 124.933 120.400 -0.125 0.000 2.483 19 K HA 0.662 4.983 4.320 0.002 0.000 0.256 19 K C -1.500 175.048 176.600 -0.086 0.000 0.961 19 K CA -0.509 55.714 56.287 -0.107 0.000 0.873 19 K CB 0.817 33.273 32.500 -0.075 0.000 1.107 19 K HN 0.650 nan 8.250 nan 0.000 0.432 20 L N 2.722 123.854 121.223 -0.151 0.000 2.399 20 L HA 0.448 4.789 4.340 0.002 0.000 0.266 20 L C 0.246 177.191 176.870 0.125 0.000 1.114 20 L CA -0.546 54.235 54.840 -0.099 0.000 0.804 20 L CB 1.549 43.401 42.059 -0.345 0.000 1.146 20 L HN 0.770 nan 8.230 nan 0.000 0.451 21 S N 0.561 116.411 115.700 0.250 0.000 2.618 21 S HA 0.670 5.141 4.470 0.002 0.000 0.277 21 S C -1.166 173.585 174.600 0.251 0.000 1.138 21 S CA -0.833 57.555 58.200 0.314 0.000 0.844 21 S CB 2.065 65.463 63.200 0.330 0.000 1.127 21 S HN 0.756 nan 8.310 nan 0.000 0.474 22 c N 1.772 120.411 118.600 0.065 0.000 2.716 22 c HA 0.822 5.393 4.570 0.002 0.000 0.366 22 c C -0.264 173.734 174.090 -0.152 0.000 1.073 22 c CA 0.254 56.575 56.329 -0.014 0.000 1.260 22 c CB 0.073 42.529 42.510 -0.090 0.000 1.755 22 c HN 1.366 nan 8.230 nan 0.000 0.475 23 A N 4.260 127.005 122.820 -0.125 0.000 2.317 23 A HA 0.920 5.241 4.320 0.002 0.000 0.327 23 A C -0.075 177.397 177.584 -0.187 0.000 1.178 23 A CA 0.128 52.044 52.037 -0.202 0.000 0.817 23 A CB 1.045 19.962 19.000 -0.139 0.000 1.189 23 A HN 1.969 nan 8.150 nan 0.000 0.489 24 A N 1.744 124.375 122.820 -0.315 0.000 2.350 24 A HA 0.887 5.208 4.320 0.002 0.000 0.324 24 A C 0.085 177.473 177.584 -0.327 0.000 1.118 24 A CA 0.110 52.002 52.037 -0.241 0.000 0.783 24 A CB 1.106 19.987 19.000 -0.198 0.000 1.236 24 A HN 2.121 nan 8.150 nan 0.000 0.457 25 S N -0.139 115.430 115.700 -0.219 0.000 2.638 25 S HA 0.760 5.231 4.470 0.002 0.000 0.274 25 S C 0.471 175.004 174.600 -0.111 0.000 1.157 25 S CA 0.138 58.207 58.200 -0.220 0.000 0.826 25 S CB 1.120 64.243 63.200 -0.127 0.000 1.139 25 S HN 2.643 nan 8.310 nan 0.000 0.474 26 G N -0.017 108.730 108.800 -0.088 0.000 2.157 26 G HA2 -0.072 3.889 3.960 0.002 0.000 0.248 26 G HA3 -0.072 3.889 3.960 0.002 0.000 0.248 26 G C -0.208 174.776 174.900 0.140 0.000 0.979 26 G CA 0.628 45.741 45.100 0.023 0.000 0.650 26 G HN 1.986 nan 8.290 nan 0.000 0.529 27 F N -2.242 117.665 119.950 -0.072 0.000 2.713 27 F HA 0.693 5.221 4.527 0.002 0.000 0.311 27 F C -0.800 175.041 175.800 0.069 0.000 1.141 27 F CA -1.841 56.138 58.000 -0.035 0.000 0.939 27 F CB 0.693 39.589 39.000 -0.174 0.000 1.325 27 F HN -0.095 nan 8.300 nan 0.000 0.453 28 D N 1.962 122.524 120.400 0.269 0.000 2.545 28 D HA 0.055 4.696 4.640 0.002 0.000 0.227 28 D C 0.957 177.425 176.300 0.281 0.000 1.150 28 D CA -0.052 54.064 54.000 0.192 0.000 1.046 28 D CB -0.476 40.446 40.800 0.204 0.000 1.098 28 D HN 0.562 nan 8.370 nan 0.000 0.502 29 F N 3.078 122.911 119.950 -0.195 0.000 2.115 29 F HA -0.267 4.261 4.527 0.002 0.000 0.300 29 F C 1.997 177.844 175.800 0.079 0.000 1.092 29 F CA 1.568 59.482 58.000 -0.144 0.000 1.245 29 F CB 0.151 38.919 39.000 -0.387 0.000 0.995 29 F HN 0.253 nan 8.300 nan 0.000 0.481 30 R N -0.191 120.394 120.500 0.141 0.000 2.154 30 R HA -0.200 4.141 4.340 0.002 0.000 0.248 30 R C 2.103 178.375 176.300 -0.048 0.000 1.155 30 R CA 1.840 57.961 56.100 0.035 0.000 0.979 30 R CB -0.350 29.984 30.300 0.056 0.000 0.869 30 R HN 0.381 nan 8.270 nan 0.000 0.452 31 R N -1.406 119.104 120.500 0.017 0.000 2.290 31 R HA 0.088 4.429 4.340 0.002 0.000 0.197 31 R C -0.168 176.038 176.300 -0.156 0.000 0.913 31 R CA 0.152 56.205 56.100 -0.079 0.000 1.040 31 R CB 0.419 30.655 30.300 -0.105 0.000 0.992 31 R HN 0.097 nan 8.270 nan 0.000 0.500 32 Y N -0.920 119.338 120.300 -0.071 0.000 2.387 32 Y HA 0.178 4.729 4.550 0.002 0.000 0.330 32 Y C 0.034 175.877 175.900 -0.095 0.000 1.133 32 Y CA -1.232 56.865 58.100 -0.005 0.000 1.152 32 Y CB 0.701 39.195 38.460 0.057 0.000 1.215 32 Y HN -0.106 nan 8.280 nan 0.000 0.466 33 W N 3.599 124.864 121.300 -0.059 0.000 2.170 33 W HA 0.394 5.055 4.660 0.002 0.000 0.336 33 W C -0.480 175.999 176.519 -0.067 0.000 1.283 33 W CA -0.330 56.945 57.345 -0.116 0.000 1.224 33 W CB 0.371 29.752 29.460 -0.131 0.000 1.132 33 W HN 0.125 nan 8.180 nan 0.000 0.571 34 M N 1.942 121.589 119.600 0.078 0.000 2.530 34 M HA 0.458 4.939 4.480 0.002 0.000 0.307 34 M C -0.481 175.808 176.300 -0.017 0.000 1.161 34 M CA -0.775 54.509 55.300 -0.028 0.000 0.903 34 M CB 1.874 34.397 32.600 -0.128 0.000 1.711 34 M HN 0.274 nan 8.290 nan 0.000 0.451 35 T N 0.573 115.046 114.554 -0.135 0.000 2.906 35 T HA 0.623 4.973 4.350 0.002 0.000 0.295 35 T C -1.538 172.974 174.700 -0.313 0.000 1.061 35 T CA -0.472 61.561 62.100 -0.111 0.000 1.000 35 T CB 1.425 70.306 68.868 0.022 0.000 1.103 35 T HN 0.550 nan 8.240 nan 0.000 0.486 36 W N 1.243 122.447 121.300 -0.161 0.000 2.573 36 W HA 0.702 5.363 4.660 0.002 0.000 0.326 36 W C -0.795 175.633 176.519 -0.151 0.000 1.049 36 W CA -0.515 56.769 57.345 -0.102 0.000 1.220 36 W CB 1.464 30.899 29.460 -0.042 0.000 1.373 36 W HN 0.366 nan 8.180 nan 0.000 0.507 37 V N 3.516 123.577 119.914 0.246 0.000 2.962 37 V HA 0.657 4.778 4.120 0.002 0.000 0.313 37 V C -0.362 175.903 176.094 0.285 0.000 1.099 37 V CA -1.359 61.077 62.300 0.227 0.000 0.971 37 V CB 2.123 34.092 31.823 0.243 0.000 1.028 37 V HN 0.601 nan 8.190 nan 0.000 0.430 38 R N 2.362 122.937 120.500 0.126 0.000 2.808 38 R HA 0.803 5.144 4.340 0.002 0.000 0.272 38 R C -1.305 175.022 176.300 0.046 0.000 0.995 38 R CA -0.915 55.110 56.100 -0.125 0.000 0.917 38 R CB 2.383 32.253 30.300 -0.717 0.000 1.217 38 R HN 0.646 nan 8.270 nan 0.000 0.471 39 Q N 1.872 121.678 119.800 0.010 0.000 2.350 39 Q HA 0.437 4.778 4.340 0.002 0.000 0.255 39 Q C -1.251 174.767 176.000 0.030 0.000 0.951 39 Q CA -0.525 55.341 55.803 0.105 0.000 0.751 39 Q CB 2.105 31.010 28.738 0.278 0.000 1.296 39 Q HN 0.854 nan 8.270 nan 0.000 0.453 40 A N 4.523 127.361 122.820 0.030 0.000 2.448 40 A HA 0.444 4.765 4.320 0.002 0.000 0.239 40 A C -2.273 175.350 177.584 0.066 0.000 1.080 40 A CA -0.892 51.172 52.037 0.045 0.000 0.779 40 A CB -0.246 18.790 19.000 0.059 0.000 1.026 40 A HN 0.563 nan 8.150 nan 0.000 0.499 41 P HA 0.242 nan 4.420 nan 0.000 0.263 41 P C 0.875 178.225 177.300 0.083 0.000 1.195 41 P CA 1.784 64.933 63.100 0.082 0.000 0.762 41 P CB 0.439 32.198 31.700 0.098 0.000 0.799 42 G N 1.868 110.716 108.800 0.079 0.000 2.168 42 G HA2 -0.287 3.674 3.960 0.002 0.000 0.257 42 G HA3 -0.287 3.674 3.960 0.002 0.000 0.257 42 G C 0.179 175.117 174.900 0.063 0.000 0.997 42 G CA 0.317 45.460 45.100 0.071 0.000 0.708 42 G HN 0.542 nan 8.290 nan 0.000 0.520 43 K N -0.925 119.515 120.400 0.066 0.000 2.279 43 K HA 0.662 4.983 4.320 0.002 0.000 0.238 43 K C 1.011 177.649 176.600 0.063 0.000 1.084 43 K CA -0.490 55.834 56.287 0.061 0.000 0.885 43 K CB 1.249 33.788 32.500 0.064 0.000 1.319 43 K HN 0.217 nan 8.250 nan 0.000 0.494 44 G N 0.290 109.127 108.800 0.062 0.000 2.563 44 G HA2 0.393 4.354 3.960 0.002 0.000 0.283 44 G HA3 0.393 4.354 3.960 0.002 0.000 0.283 44 G C -0.452 174.502 174.900 0.090 0.000 1.309 44 G CA -0.726 44.412 45.100 0.064 0.000 1.022 44 G HN 0.307 nan 8.290 nan 0.000 0.501 45 L N -0.418 120.867 121.223 0.103 0.000 2.395 45 L HA 0.438 4.779 4.340 0.002 0.000 0.269 45 L C 0.272 177.237 176.870 0.159 0.000 1.133 45 L CA -0.154 54.781 54.840 0.157 0.000 0.812 45 L CB 1.314 43.486 42.059 0.187 0.000 1.125 45 L HN 0.542 nan 8.230 nan 0.000 0.452 46 E N 1.674 121.980 120.200 0.176 0.000 2.283 46 E HA 0.127 4.478 4.350 0.002 0.000 0.258 46 E C -1.553 175.172 176.600 0.208 0.000 0.893 46 E CA -0.740 55.761 56.400 0.168 0.000 0.798 46 E CB 1.096 30.858 29.700 0.103 0.000 1.242 46 E HN 0.444 nan 8.360 nan 0.000 0.414 47 W N 6.443 127.776 121.300 0.055 0.000 2.251 47 W HA 0.150 4.811 4.660 0.002 0.000 0.327 47 W C -0.028 176.489 176.519 -0.003 0.000 1.361 47 W CA 0.206 57.577 57.345 0.043 0.000 1.234 47 W CB 0.456 29.939 29.460 0.039 0.000 1.212 47 W HN 0.671 nan 8.180 nan 0.000 0.557 48 I N 4.200 124.457 120.570 -0.523 0.000 2.685 48 I HA 0.370 4.541 4.170 0.002 0.000 0.251 48 I C 1.439 176.963 176.117 -0.988 0.000 1.102 48 I CA 0.841 61.753 61.300 -0.647 0.000 1.442 48 I CB -0.372 37.362 38.000 -0.442 0.000 1.194 48 I HN 0.544 nan 8.210 nan 0.000 0.448 49 G N 0.612 108.623 108.800 -1.314 0.000 2.342 49 G HA2 0.440 4.401 3.960 0.002 0.000 0.297 49 G HA3 0.440 4.401 3.960 0.002 0.000 0.297 49 G C -1.939 172.579 174.900 -0.637 0.000 1.313 49 G CA -0.553 43.772 45.100 -1.293 0.000 0.830 49 G HN 0.223 nan 8.290 nan 0.000 0.506 50 E N -1.199 118.860 120.200 -0.237 0.000 2.390 50 E HA 0.767 5.118 4.350 0.002 0.000 0.277 50 E C -1.142 175.475 176.600 0.029 0.000 0.939 50 E CA -0.944 55.521 56.400 0.108 0.000 0.769 50 E CB 2.769 32.774 29.700 0.508 0.000 1.251 50 E HN 0.702 nan 8.360 nan 0.000 0.450 51 I N 0.680 121.248 120.570 -0.003 0.000 3.660 51 I HA 0.410 4.581 4.170 0.002 0.000 0.287 51 I C -2.172 173.652 176.117 -0.488 0.000 1.142 51 I CA -2.619 58.565 61.300 -0.193 0.000 1.121 51 I CB 2.505 40.433 38.000 -0.120 0.000 1.373 51 I HN 0.372 nan 8.210 nan 0.000 0.473 52 P HA -0.021 nan 4.420 nan 0.000 0.216 52 P C -0.137 177.003 177.300 -0.267 0.000 1.156 52 P CA 1.126 63.988 63.100 -0.397 0.000 0.855 52 P CB -0.041 31.474 31.700 -0.309 0.000 0.786 53 D N -2.081 118.164 120.400 -0.260 0.000 2.342 53 D HA 0.060 4.701 4.640 0.002 0.000 0.221 53 D C -0.143 176.074 176.300 -0.138 0.000 1.101 53 D CA -0.209 53.697 54.000 -0.156 0.000 0.837 53 D CB -0.863 39.865 40.800 -0.120 0.000 0.938 53 D HN -0.168 nan 8.370 nan 0.000 0.508 54 S N -0.724 114.866 115.700 -0.185 0.000 3.635 54 S HA -0.247 4.224 4.470 0.002 0.000 0.328 54 S C 1.020 175.561 174.600 -0.097 0.000 1.135 54 S CA 0.827 58.952 58.200 -0.125 0.000 0.942 54 S CB -1.613 61.560 63.200 -0.045 0.000 0.930 54 S HN 0.579 nan 8.310 nan 0.000 0.512 55 R N -0.149 120.271 120.500 -0.134 0.000 2.316 55 R HA 0.134 4.475 4.340 0.002 0.000 0.201 55 R C -0.011 176.248 176.300 -0.068 0.000 0.888 55 R CA 0.534 56.587 56.100 -0.078 0.000 1.041 55 R CB 0.477 30.735 30.300 -0.070 0.000 1.115 55 R HN 0.299 nan 8.270 nan 0.000 0.559 56 T N 1.974 116.446 114.554 -0.137 0.000 2.788 56 T HA 0.486 4.837 4.350 0.002 0.000 0.296 56 T C -0.319 174.313 174.700 -0.114 0.000 1.009 56 T CA -0.285 61.770 62.100 -0.076 0.000 0.949 56 T CB 1.185 70.036 68.868 -0.029 0.000 0.946 56 T HN 0.024 nan 8.240 nan 0.000 0.453 57 I N 4.092 124.639 120.570 -0.039 0.000 2.466 57 I HA 0.332 4.503 4.170 0.002 0.000 0.279 57 I C -0.338 175.693 176.117 -0.142 0.000 1.033 57 I CA -0.883 60.343 61.300 -0.124 0.000 1.123 57 I CB 1.062 38.999 38.000 -0.105 0.000 1.237 57 I HN 0.425 nan 8.210 nan 0.000 0.460 58 N N 5.452 124.098 118.700 -0.091 0.000 2.473 58 N HA 0.503 5.244 4.740 0.002 0.000 0.291 58 N C -1.195 174.194 175.510 -0.202 0.000 1.083 58 N CA -0.297 52.785 53.050 0.052 0.000 0.951 58 N CB 1.994 40.677 38.487 0.327 0.000 1.164 58 N HN 0.325 nan 8.380 nan 0.000 0.480 59 Y N 0.022 120.405 120.300 0.140 0.000 2.570 59 Y HA 0.341 4.892 4.550 0.002 0.000 0.345 59 Y C 0.746 176.720 175.900 0.123 0.000 1.014 59 Y CA -0.967 57.117 58.100 -0.027 0.000 1.063 59 Y CB 1.472 39.941 38.460 0.016 0.000 1.272 59 Y HN 0.294 nan 8.280 nan 0.000 0.477 60 M N 4.085 123.786 119.600 0.168 0.000 2.245 60 M HA 0.282 4.763 4.480 0.002 0.000 0.344 60 M C -2.456 173.974 176.300 0.217 0.000 1.170 60 M CA -1.181 54.280 55.300 0.268 0.000 1.135 60 M CB 0.655 33.334 32.600 0.131 0.000 1.574 60 M HN 0.330 nan 8.290 nan 0.000 0.452 61 P HA -0.009 nan 4.420 nan 0.000 0.258 61 P C -1.182 176.212 177.300 0.157 0.000 1.172 61 P CA 0.376 63.575 63.100 0.164 0.000 0.762 61 P CB 0.260 32.043 31.700 0.138 0.000 0.764 62 S N 2.426 118.215 115.700 0.148 0.000 2.669 62 S HA 0.481 4.952 4.470 0.002 0.000 0.266 62 S C -1.220 173.439 174.600 0.099 0.000 1.149 62 S CA -0.993 57.304 58.200 0.162 0.000 0.842 62 S CB 0.397 63.780 63.200 0.305 0.000 1.160 62 S HN 0.137 nan 8.310 nan 0.000 0.487 63 L N 1.386 122.649 121.223 0.067 0.000 2.399 63 L HA 0.519 4.860 4.340 0.002 0.000 0.265 63 L C 0.346 177.198 176.870 -0.029 0.000 1.089 63 L CA -0.957 53.891 54.840 0.013 0.000 0.802 63 L CB 0.818 42.874 42.059 -0.005 0.000 1.180 63 L HN 0.673 nan 8.230 nan 0.000 0.454 64 K N 1.565 121.943 120.400 -0.036 0.000 2.524 64 K HA -0.084 4.237 4.320 0.002 0.000 0.279 64 K C 0.069 176.612 176.600 -0.095 0.000 0.993 64 K CA 0.300 56.552 56.287 -0.059 0.000 1.030 64 K CB 0.121 32.599 32.500 -0.036 0.000 0.891 64 K HN 0.586 nan 8.250 nan 0.000 0.488 65 D N 0.763 121.086 120.400 -0.128 0.000 3.006 65 D HA -0.239 4.402 4.640 0.002 0.000 0.208 65 D C 1.114 177.311 176.300 -0.173 0.000 1.116 65 D CA 1.653 55.570 54.000 -0.137 0.000 0.998 65 D CB -0.304 40.441 40.800 -0.092 0.000 1.124 65 D HN 0.698 nan 8.370 nan 0.000 0.413 66 K N -0.314 119.959 120.400 -0.211 0.000 1.965 66 K HA -0.121 4.200 4.320 0.002 0.000 0.214 66 K C 0.654 176.997 176.600 -0.429 0.000 1.046 66 K CA 1.061 57.141 56.287 -0.346 0.000 0.944 66 K CB -0.074 32.154 32.500 -0.455 0.000 0.726 66 K HN 0.036 nan 8.250 nan 0.000 0.441 67 F N 1.230 121.071 119.950 -0.182 0.000 2.410 67 F HA 0.353 4.881 4.527 0.002 0.000 0.348 67 F C -0.030 175.653 175.800 -0.195 0.000 1.106 67 F CA -0.564 57.345 58.000 -0.152 0.000 1.163 67 F CB 0.800 39.762 39.000 -0.063 0.000 1.129 67 F HN -0.012 nan 8.300 nan 0.000 0.516 68 I N 4.972 125.607 120.570 0.108 0.000 2.439 68 I HA 0.356 4.527 4.170 0.002 0.000 0.285 68 I C -0.612 175.656 176.117 0.250 0.000 1.021 68 I CA -0.436 60.965 61.300 0.169 0.000 1.091 68 I CB 1.593 39.629 38.000 0.060 0.000 1.242 68 I HN 0.448 nan 8.210 nan 0.000 0.439 69 I N 5.731 126.541 120.570 0.399 0.000 2.385 69 I HA 0.427 4.598 4.170 0.002 0.000 0.294 69 I C 0.283 176.542 176.117 0.236 0.000 0.988 69 I CA 0.057 61.524 61.300 0.278 0.000 1.265 69 I CB 1.645 39.763 38.000 0.197 0.000 1.388 69 I HN 0.669 nan 8.210 nan 0.000 0.480 70 S N 6.340 122.206 115.700 0.277 0.000 2.685 70 S HA 0.838 5.309 4.470 0.002 0.000 0.282 70 S C -0.849 173.952 174.600 0.334 0.000 1.159 70 S CA -1.057 57.297 58.200 0.257 0.000 0.833 70 S CB 2.610 65.947 63.200 0.228 0.000 1.151 70 S HN 0.776 nan 8.310 nan 0.000 0.485 71 R N -0.223 120.449 120.500 0.287 0.000 2.739 71 R HA 0.702 5.043 4.340 0.002 0.000 0.271 71 R C -2.314 174.160 176.300 0.290 0.000 1.010 71 R CA -0.709 55.554 56.100 0.273 0.000 0.897 71 R CB 1.467 31.886 30.300 0.198 0.000 1.236 71 R HN 0.578 nan 8.270 nan 0.000 0.466 72 D N 0.983 121.548 120.400 0.276 0.000 2.420 72 D HA 0.235 4.876 4.640 0.002 0.000 0.255 72 D C -0.357 176.030 176.300 0.144 0.000 1.185 72 D CA -0.557 53.573 54.000 0.217 0.000 0.904 72 D CB 1.192 42.164 40.800 0.286 0.000 1.102 72 D HN 0.535 nan 8.370 nan 0.000 0.534 73 N N 1.997 120.809 118.700 0.186 0.000 2.289 73 N HA -0.098 4.643 4.740 0.002 0.000 0.184 73 N C 1.597 177.153 175.510 0.077 0.000 1.016 73 N CA 1.055 54.242 53.050 0.228 0.000 0.872 73 N CB 0.035 38.630 38.487 0.179 0.000 0.973 73 N HN 0.525 nan 8.380 nan 0.000 0.433 74 A N 0.565 123.407 122.820 0.037 0.000 2.015 74 A HA -0.036 4.285 4.320 0.002 0.000 0.219 74 A C 1.783 179.339 177.584 -0.047 0.000 1.163 74 A CA 1.125 53.161 52.037 -0.001 0.000 0.646 74 A CB -0.054 18.952 19.000 0.009 0.000 0.806 74 A HN 0.174 nan 8.150 nan 0.000 0.448 75 K N -0.288 120.070 120.400 -0.070 0.000 2.372 75 K HA 0.087 4.408 4.320 0.002 0.000 0.200 75 K C -0.439 175.982 176.600 -0.299 0.000 1.022 75 K CA -0.186 56.028 56.287 -0.122 0.000 1.125 75 K CB 0.236 32.712 32.500 -0.039 0.000 0.855 75 K HN 0.357 nan 8.250 nan 0.000 0.524 76 N N 1.649 120.079 118.700 -0.451 0.000 2.707 76 N HA -0.154 4.587 4.740 0.002 0.000 0.253 76 N C -1.202 173.478 175.510 -1.382 0.000 0.998 76 N CA 0.964 53.353 53.050 -1.101 0.000 0.751 76 N CB -1.029 36.996 38.487 -0.770 0.000 0.920 76 N HN 0.058 nan 8.380 nan 0.000 0.539 77 S N -0.020 115.106 115.700 -0.956 0.000 2.536 77 S HA 0.694 5.165 4.470 0.002 0.000 0.287 77 S C -0.375 173.936 174.600 -0.483 0.000 1.101 77 S CA -0.772 57.032 58.200 -0.660 0.000 0.950 77 S CB 2.742 65.642 63.200 -0.500 0.000 1.056 77 S HN 0.296 nan 8.310 nan 0.000 0.481 78 L N 2.802 123.766 121.223 -0.432 0.000 2.342 78 L HA 0.752 5.093 4.340 0.002 0.000 0.271 78 L C -2.002 174.715 176.870 -0.256 0.000 1.008 78 L CA -0.295 54.441 54.840 -0.173 0.000 0.818 78 L CB 1.002 43.062 42.059 0.002 0.000 1.296 78 L HN 0.667 nan 8.230 nan 0.000 0.427 79 Y N 4.366 124.926 120.300 0.432 0.000 2.512 79 Y HA 0.709 5.260 4.550 0.002 0.000 0.348 79 Y C -1.012 175.025 175.900 0.228 0.000 0.990 79 Y CA -0.929 57.369 58.100 0.329 0.000 1.033 79 Y CB 2.015 40.564 38.460 0.148 0.000 1.259 79 Y HN 0.504 nan 8.280 nan 0.000 0.461 80 L N 2.755 123.967 121.223 -0.018 0.000 2.404 80 L HA 0.522 4.863 4.340 0.002 0.000 0.272 80 L C -1.038 175.675 176.870 -0.262 0.000 0.980 80 L CA -0.452 54.130 54.840 -0.430 0.000 0.836 80 L CB 1.750 42.933 42.059 -1.460 0.000 1.238 80 L HN 0.749 nan 8.230 nan 0.000 0.408 81 Q N 3.748 123.477 119.800 -0.119 0.000 2.214 81 Q HA 0.863 5.204 4.340 0.002 0.000 0.251 81 Q C -1.694 174.215 176.000 -0.152 0.000 0.936 81 Q CA -0.643 55.087 55.803 -0.121 0.000 0.894 81 Q CB 1.585 30.279 28.738 -0.074 0.000 1.252 81 Q HN 0.766 nan 8.270 nan 0.000 0.448 82 L N 2.084 123.250 121.223 -0.096 0.000 2.666 82 L HA 0.494 4.835 4.340 0.002 0.000 0.259 82 L C -1.093 175.758 176.870 -0.031 0.000 0.919 82 L CA -0.510 54.286 54.840 -0.073 0.000 0.927 82 L CB 2.120 44.140 42.059 -0.064 0.000 1.423 82 L HN 0.640 nan 8.230 nan 0.000 0.426 83 R N 0.054 120.548 120.500 -0.009 0.000 2.912 83 R HA 0.418 4.759 4.340 0.002 0.000 0.262 83 R C 0.897 177.226 176.300 0.047 0.000 1.057 83 R CA -0.214 55.897 56.100 0.019 0.000 0.981 83 R CB 1.962 32.274 30.300 0.019 0.000 1.201 83 R HN 0.723 nan 8.270 nan 0.000 0.484 84 S N 0.150 115.884 115.700 0.057 0.000 2.419 84 S HA -0.170 4.301 4.470 0.002 0.000 0.233 84 S C 1.146 175.799 174.600 0.089 0.000 1.016 84 S CA 1.425 59.673 58.200 0.079 0.000 0.974 84 S CB -0.141 63.106 63.200 0.079 0.000 0.786 84 S HN 0.635 nan 8.310 nan 0.000 0.492 85 E N 1.076 121.325 120.200 0.082 0.000 2.265 85 E HA -0.114 4.237 4.350 0.002 0.000 0.196 85 E C 1.068 177.741 176.600 0.122 0.000 0.996 85 E CA 1.161 57.618 56.400 0.094 0.000 0.832 85 E CB -0.146 29.606 29.700 0.086 0.000 0.756 85 E HN 0.663 nan 8.360 nan 0.000 0.491 86 D N 0.410 120.889 120.400 0.132 0.000 2.355 86 D HA 0.003 4.644 4.640 0.002 0.000 0.218 86 D C 0.023 176.468 176.300 0.241 0.000 1.004 86 D CA 0.296 54.417 54.000 0.202 0.000 0.880 86 D CB 0.217 41.105 40.800 0.148 0.000 0.911 86 D HN -0.073 nan 8.370 nan 0.000 0.528 87 S N 0.745 116.543 115.700 0.165 0.000 2.498 87 S HA 0.428 4.899 4.470 0.002 0.000 0.281 87 S C 0.301 174.985 174.600 0.140 0.000 1.265 87 S CA -0.290 58.004 58.200 0.156 0.000 1.071 87 S CB 0.988 64.260 63.200 0.121 0.000 0.894 87 S HN 0.348 nan 8.310 nan 0.000 0.491 88 A N 3.302 126.221 122.820 0.164 0.000 2.544 88 A HA 0.562 4.883 4.320 0.002 0.000 0.291 88 A C -1.527 176.072 177.584 0.024 0.000 1.055 88 A CA -0.855 51.194 52.037 0.021 0.000 0.651 88 A CB 0.575 19.459 19.000 -0.194 0.000 1.296 88 A HN 0.613 nan 8.150 nan 0.000 0.431 89 L N 1.092 122.249 121.223 -0.109 0.000 2.305 89 L HA 0.433 4.774 4.340 0.002 0.000 0.281 89 L C -1.287 175.317 176.870 -0.443 0.000 1.085 89 L CA -0.210 54.502 54.840 -0.213 0.000 0.813 89 L CB 0.617 42.493 42.059 -0.304 0.000 1.157 89 L HN 0.683 nan 8.230 nan 0.000 0.436 90 Y N 2.994 123.136 120.300 -0.263 0.000 2.331 90 Y HA 0.375 4.926 4.550 0.002 0.000 0.338 90 Y C -0.627 175.264 175.900 -0.015 0.000 0.976 90 Y CA -0.503 57.567 58.100 -0.050 0.000 1.137 90 Y CB 0.896 39.398 38.460 0.069 0.000 1.172 90 Y HN 0.297 nan 8.280 nan 0.000 0.478 91 Y N 1.495 122.048 120.300 0.421 0.000 2.341 91 Y HA 0.377 4.928 4.550 0.002 0.000 0.337 91 Y C 0.143 176.080 175.900 0.061 0.000 1.014 91 Y CA -1.076 57.195 58.100 0.284 0.000 1.111 91 Y CB 1.124 39.779 38.460 0.324 0.000 1.194 91 Y HN 0.563 nan 8.280 nan 0.000 0.462 92 c N 4.881 123.449 118.600 -0.052 0.000 2.566 92 c HA 0.675 5.246 4.570 0.002 0.000 0.393 92 c C -0.226 173.657 174.090 -0.345 0.000 1.309 92 c CA -0.299 55.698 56.329 -0.554 0.000 1.801 92 c CB -1.639 40.606 42.510 -0.442 0.000 2.493 92 c HN 0.626 nan 8.230 nan 0.000 0.575 93 V N 7.326 126.952 119.914 -0.481 0.000 2.686 93 V HA 0.476 4.597 4.120 0.002 0.000 0.306 93 V C -0.129 175.752 176.094 -0.356 0.000 1.065 93 V CA -0.736 61.233 62.300 -0.552 0.000 0.894 93 V CB 1.779 32.998 31.823 -1.007 0.000 1.004 93 V HN 0.872 nan 8.190 nan 0.000 0.424 94 R N 3.825 124.166 120.500 -0.265 0.000 2.340 94 R HA 0.615 4.956 4.340 0.002 0.000 0.300 94 R C -1.067 175.178 176.300 -0.091 0.000 1.069 94 R CA -0.348 55.648 56.100 -0.175 0.000 0.984 94 R CB 1.065 31.162 30.300 -0.339 0.000 1.003 94 R HN 0.612 nan 8.270 nan 0.000 0.459 95 L N 4.019 125.273 121.223 0.053 0.000 2.280 95 L HA 0.324 4.665 4.340 0.002 0.000 0.287 95 L C -0.919 176.112 176.870 0.268 0.000 1.023 95 L CA -0.116 54.807 54.840 0.138 0.000 0.819 95 L CB 1.464 43.647 42.059 0.207 0.000 1.212 95 L HN 0.741 nan 8.230 nan 0.000 0.420 96 D N 4.389 124.915 120.400 0.210 0.000 2.316 96 D HA 0.110 4.751 4.640 0.002 0.000 0.245 96 D C -0.903 175.500 176.300 0.171 0.000 1.171 96 D CA -0.108 54.050 54.000 0.264 0.000 0.856 96 D CB 0.570 41.487 40.800 0.195 0.000 1.090 96 D HN 0.321 nan 8.370 nan 0.000 0.476 97 F N 2.120 122.042 119.950 -0.046 0.000 2.408 97 F HA 0.324 4.852 4.527 0.002 0.000 0.325 97 F C 0.413 176.149 175.800 -0.106 0.000 1.082 97 F CA -0.427 57.480 58.000 -0.156 0.000 1.032 97 F CB 1.300 40.161 39.000 -0.231 0.000 1.259 97 F HN 0.210 nan 8.300 nan 0.000 0.503 98 D N 2.076 122.382 120.400 -0.157 0.000 2.484 98 D HA 0.028 4.669 4.640 0.002 0.000 0.223 98 D C -1.109 175.101 176.300 -0.150 0.000 1.350 98 D CA -0.065 53.886 54.000 -0.081 0.000 0.940 98 D CB 0.566 41.327 40.800 -0.065 0.000 1.525 98 D HN 0.194 nan 8.370 nan 0.000 0.504 99 V N 4.095 123.956 119.914 -0.087 0.000 2.000 99 V HA 0.016 4.137 4.120 0.002 0.000 0.257 99 V C 0.796 176.845 176.094 -0.074 0.000 1.801 99 V CA 0.770 63.010 62.300 -0.100 0.000 1.713 99 V CB -0.983 30.839 31.823 -0.001 0.000 1.531 99 V HN 0.377 nan 8.190 nan 0.000 0.493 100 L N 2.414 123.671 121.223 0.057 0.000 2.335 100 L HA 0.372 4.713 4.340 0.002 0.000 0.268 100 L C 0.952 177.923 176.870 0.168 0.000 1.037 100 L CA -0.471 54.407 54.840 0.062 0.000 0.895 100 L CB 1.163 43.288 42.059 0.110 0.000 1.266 100 L HN 0.393 nan 8.230 nan 0.000 0.439 101 D N 0.988 121.407 120.400 0.033 0.000 2.269 101 D HA -0.079 4.562 4.640 0.002 0.000 0.220 101 D C 0.105 176.294 176.300 -0.185 0.000 0.962 101 D CA 0.850 54.805 54.000 -0.074 0.000 0.884 101 D CB 0.070 40.780 40.800 -0.149 0.000 1.023 101 D HN 0.170 nan 8.370 nan 0.000 0.484 102 Y N -0.866 119.443 120.300 0.015 0.000 2.352 102 Y HA 0.445 4.996 4.550 0.002 0.000 0.339 102 Y C -0.737 175.200 175.900 0.061 0.000 0.992 102 Y CA -1.075 57.056 58.100 0.052 0.000 1.100 102 Y CB 1.393 39.769 38.460 -0.140 0.000 1.192 102 Y HN -0.168 nan 8.280 nan 0.000 0.458 103 W N 1.492 122.824 121.300 0.053 0.000 2.702 103 W HA 0.658 5.319 4.660 0.002 0.000 0.331 103 W C 0.356 176.924 176.519 0.082 0.000 1.049 103 W CA -1.270 56.092 57.345 0.027 0.000 1.230 103 W CB 1.545 30.964 29.460 -0.069 0.000 1.408 103 W HN 0.684 nan 8.180 nan 0.000 0.492 104 G N 0.825 109.805 108.800 0.301 0.000 2.651 104 G HA2 0.095 4.056 3.960 0.002 0.000 0.260 104 G HA3 0.095 4.056 3.960 0.002 0.000 0.260 104 G C 0.365 175.488 174.900 0.372 0.000 1.216 104 G CA -0.359 44.900 45.100 0.265 0.000 0.913 104 G HN 0.620 nan 8.290 nan 0.000 0.535 105 Q N -0.493 119.476 119.800 0.282 0.000 2.311 105 Q HA 0.218 4.559 4.340 0.002 0.000 0.203 105 Q C 1.244 177.454 176.000 0.349 0.000 0.954 105 Q CA 0.790 56.767 55.803 0.291 0.000 0.885 105 Q CB 0.100 28.942 28.738 0.173 0.000 0.963 105 Q HN 1.010 nan 8.270 nan 0.000 0.471 106 G N 0.563 109.519 108.800 0.260 0.000 2.650 106 G HA2 -0.173 3.788 3.960 0.002 0.000 0.686 106 G HA3 -0.173 3.788 3.960 0.002 0.000 0.686 106 G C -0.757 174.170 174.900 0.045 0.000 1.205 106 G CA -0.282 44.842 45.100 0.039 0.000 0.781 106 G HN 0.060 nan 8.290 nan 0.000 0.648 107 T N -0.418 114.168 114.554 0.053 0.000 2.841 107 T HA 0.691 5.042 4.350 0.002 0.000 0.283 107 T C 0.365 175.100 174.700 0.058 0.000 1.000 107 T CA 0.542 62.678 62.100 0.060 0.000 0.977 107 T CB 1.587 70.504 68.868 0.081 0.000 0.979 107 T HN 1.434 nan 8.240 nan 0.000 0.446 108 S N 2.861 118.576 115.700 0.026 0.000 2.523 108 S HA 0.595 5.066 4.470 0.002 0.000 0.275 108 S C -0.567 174.052 174.600 0.033 0.000 1.281 108 S CA -0.529 57.689 58.200 0.029 0.000 1.050 108 S CB 0.250 63.443 63.200 -0.012 0.000 0.937 108 S HN 0.619 nan 8.310 nan 0.000 0.492 109 V N 5.021 124.988 119.914 0.088 0.000 2.444 109 V HA 0.460 4.581 4.120 0.002 0.000 0.294 109 V C -0.148 175.982 176.094 0.059 0.000 1.022 109 V CA -0.629 61.701 62.300 0.049 0.000 0.850 109 V CB 2.014 33.856 31.823 0.033 0.000 0.992 109 V HN 0.899 nan 8.190 nan 0.000 0.426 110 T N 4.278 118.837 114.554 0.009 0.000 2.792 110 T HA 0.525 4.876 4.350 0.002 0.000 0.280 110 T C -0.399 174.328 174.700 0.044 0.000 0.990 110 T CA -0.397 61.715 62.100 0.020 0.000 0.960 110 T CB 1.673 70.503 68.868 -0.065 0.000 0.939 110 T HN 0.321 nan 8.240 nan 0.000 0.439 111 V N 3.269 123.231 119.914 0.079 0.000 2.333 111 V HA 0.749 4.870 4.120 0.002 0.000 0.274 111 V C 0.128 176.295 176.094 0.122 0.000 1.028 111 V CA -0.314 62.033 62.300 0.078 0.000 0.851 111 V CB 0.936 32.795 31.823 0.061 0.000 1.000 111 V HN 0.933 nan 8.190 nan 0.000 0.456 112 S N 2.665 118.447 115.700 0.135 0.000 2.558 112 S HA 0.349 4.820 4.470 0.002 0.000 0.277 112 S C 0.590 175.273 174.600 0.138 0.000 1.143 112 S CA 0.107 58.413 58.200 0.178 0.000 0.865 112 S CB 2.055 65.476 63.200 0.368 0.000 1.102 112 S HN 0.836 nan 8.310 nan 0.000 0.454 113 S N 2.051 117.806 115.700 0.092 0.000 2.548 113 S HA 0.451 4.922 4.470 0.002 0.000 0.215 113 S C 0.959 175.594 174.600 0.058 0.000 0.976 113 S CA 0.265 58.503 58.200 0.063 0.000 0.908 113 S CB -0.162 63.057 63.200 0.031 0.000 0.781 113 S HN 1.195 nan 8.310 nan 0.000 0.519 114 A N 2.660 125.509 122.820 0.047 0.000 2.555 114 A HA 0.478 4.799 4.320 0.002 0.000 0.233 114 A C 0.759 178.409 177.584 0.111 0.000 1.060 114 A CA -0.055 51.964 52.037 -0.031 0.000 0.759 114 A CB -0.074 18.723 19.000 -0.338 0.000 0.995 114 A HN 0.631 nan 8.150 nan 0.000 0.506 115 S N 1.068 116.814 115.700 0.077 0.000 2.672 115 S HA 0.552 5.023 4.470 0.002 0.000 0.276 115 S C 0.253 175.016 174.600 0.272 0.000 1.207 115 S CA -0.459 57.830 58.200 0.149 0.000 1.002 115 S CB 0.780 64.031 63.200 0.085 0.000 0.998 115 S HN 0.747 nan 8.310 nan 0.000 0.542 116 T N 1.997 116.706 114.554 0.259 0.000 2.926 116 T HA 0.270 4.621 4.350 0.002 0.000 0.307 116 T C -0.065 174.800 174.700 0.275 0.000 1.059 116 T CA -0.058 62.226 62.100 0.306 0.000 1.122 116 T CB 0.087 69.070 68.868 0.192 0.000 0.972 116 T HN 0.589 nan 8.240 nan 0.000 0.545 117 K N 1.194 121.799 120.400 0.342 0.000 2.565 117 K HA 0.485 4.806 4.320 0.002 0.000 0.249 117 K C 0.053 176.784 176.600 0.218 0.000 0.958 117 K CA -0.618 55.812 56.287 0.239 0.000 0.806 117 K CB 1.562 34.181 32.500 0.198 0.000 1.194 117 K HN 0.799 nan 8.250 nan 0.000 0.434 118 G N 3.914 112.810 108.800 0.160 0.000 2.527 118 G HA2 0.294 4.255 3.960 0.002 0.000 0.248 118 G HA3 0.294 4.255 3.960 0.002 0.000 0.248 118 G C -2.408 172.496 174.900 0.007 0.000 1.231 118 G CA -0.842 44.314 45.100 0.093 0.000 0.838 118 G HN 0.375 nan 8.290 nan 0.000 0.570 119 P HA 0.260 nan 4.420 nan 0.000 0.281 119 P C -0.377 176.854 177.300 -0.115 0.000 1.249 119 P CA -0.431 62.637 63.100 -0.055 0.000 0.810 119 P CB 1.493 33.105 31.700 -0.148 0.000 1.008 120 S N 0.398 115.996 115.700 -0.170 0.000 2.554 120 S HA 0.372 4.843 4.470 0.002 0.000 0.278 120 S C 0.008 174.233 174.600 -0.624 0.000 1.242 120 S CA -0.569 57.375 58.200 -0.427 0.000 1.051 120 S CB 0.641 63.525 63.200 -0.527 0.000 0.986 120 S HN 0.215 nan 8.310 nan 0.000 0.502 121 V N 4.201 123.720 119.914 -0.659 0.000 2.409 121 V HA 0.516 4.637 4.120 0.002 0.000 0.291 121 V C -1.168 174.635 176.094 -0.485 0.000 1.020 121 V CA -0.557 61.469 62.300 -0.456 0.000 0.848 121 V CB 0.492 32.172 31.823 -0.239 0.000 0.990 121 V HN 0.713 nan 8.190 nan 0.000 0.430 122 F N 6.027 125.999 119.950 0.036 0.000 2.520 122 F HA 0.627 5.155 4.527 0.001 0.000 0.322 122 F C -2.145 173.692 175.800 0.062 0.000 1.103 122 F CA -3.036 54.990 58.000 0.044 0.000 0.926 122 F CB 2.022 41.050 39.000 0.046 0.000 1.154 122 F HN 0.280 nan 8.300 nan 0.000 0.453 123 P HA 0.196 nan 4.420 nan 0.000 0.275 123 P C -0.837 176.572 177.300 0.181 0.000 1.227 123 P CA -0.091 63.129 63.100 0.200 0.000 0.781 123 P CB 1.131 32.930 31.700 0.165 0.000 0.906 124 L N 2.357 123.686 121.223 0.177 0.000 2.321 124 L HA 0.433 4.774 4.340 0.002 0.000 0.272 124 L C 0.890 177.818 176.870 0.097 0.000 1.050 124 L CA -0.852 54.065 54.840 0.128 0.000 0.893 124 L CB 0.606 42.746 42.059 0.135 0.000 1.272 124 L HN 0.357 nan 8.230 nan 0.000 0.435 125 A N 5.342 128.208 122.820 0.077 0.000 2.477 125 A HA 0.548 4.869 4.320 0.002 0.000 0.246 125 A C -2.077 175.523 177.584 0.026 0.000 1.078 125 A CA -0.810 51.263 52.037 0.059 0.000 0.770 125 A CB -0.283 18.751 19.000 0.058 0.000 1.011 125 A HN 0.396 nan 8.150 nan 0.000 0.494 126 P HA 0.383 nan 4.420 nan 0.000 0.279 126 P C -0.563 176.737 177.300 -0.000 0.000 1.252 126 P CA -0.361 62.727 63.100 -0.021 0.000 0.811 126 P CB 1.552 33.211 31.700 -0.069 0.000 1.035 127 S N -0.380 115.317 115.700 -0.004 0.000 2.557 127 S HA 0.241 4.712 4.470 0.002 0.000 0.291 127 S C 1.242 175.842 174.600 0.001 0.000 1.116 127 S CA -0.388 57.815 58.200 0.005 0.000 0.992 127 S CB 1.094 64.298 63.200 0.006 0.000 1.028 127 S HN 0.428 nan 8.310 nan 0.000 0.484 128 S N 3.459 119.164 115.700 0.008 0.000 2.420 128 S HA -0.107 4.364 4.470 0.002 0.000 0.237 128 S C 1.342 175.945 174.600 0.005 0.000 1.023 128 S CA 1.622 59.827 58.200 0.008 0.000 0.991 128 S CB -0.305 62.903 63.200 0.014 0.000 0.792 128 S HN 0.781 nan 8.310 nan 0.000 0.488 129 K N 0.353 120.756 120.400 0.005 0.000 2.426 129 K HA 0.226 4.547 4.320 0.002 0.000 0.193 129 K C 0.561 177.161 176.600 0.001 0.000 1.028 129 K CA 0.027 56.316 56.287 0.003 0.000 1.047 129 K CB 0.323 32.825 32.500 0.005 0.000 0.821 129 K HN 0.166 nan 8.250 nan 0.000 0.513 134 S N 0.040 115.737 115.700 -0.005 0.000 2.546 134 S HA 0.660 5.131 4.470 0.002 0.000 0.272 134 S C 0.948 175.548 174.600 -0.000 0.000 1.140 134 S CA 0.602 58.801 58.200 -0.001 0.000 0.920 134 S CB 0.889 64.090 63.200 0.000 0.000 1.083 134 S HN 2.610 nan 8.310 nan 0.000 0.476 135 G N 2.559 111.359 108.800 0.001 0.000 2.356 135 G HA2 -0.007 3.954 3.960 0.002 0.000 0.296 135 G HA3 -0.007 3.954 3.960 0.002 0.000 0.296 135 G C 1.273 176.172 174.900 -0.000 0.000 1.022 135 G CA 0.865 45.965 45.100 0.002 0.000 0.961 135 G HN 2.220 nan 8.290 nan 0.000 0.510 136 G N -1.936 106.863 108.800 -0.002 0.000 2.168 136 G HA2 0.115 4.076 3.960 0.002 0.000 0.257 136 G HA3 0.115 4.076 3.960 0.002 0.000 0.257 136 G C 0.660 175.556 174.900 -0.007 0.000 0.997 136 G CA 1.619 46.717 45.100 -0.003 0.000 0.708 136 G HN 2.659 nan 8.290 nan 0.000 0.520 137 T N -3.017 111.531 114.554 -0.010 0.000 2.906 137 T HA 0.881 5.232 4.350 0.002 0.000 0.295 137 T C -0.238 174.446 174.700 -0.026 0.000 1.075 137 T CA 0.170 62.258 62.100 -0.019 0.000 1.005 137 T CB 2.449 71.305 68.868 -0.020 0.000 1.136 137 T HN 1.696 nan 8.240 nan 0.000 0.498 138 A N 0.939 123.733 122.820 -0.045 0.000 2.337 138 A HA 0.908 5.229 4.320 0.002 0.000 0.329 138 A C 0.031 177.558 177.584 -0.096 0.000 1.146 138 A CA -0.810 51.191 52.037 -0.060 0.000 0.800 138 A CB 0.785 19.747 19.000 -0.063 0.000 1.220 138 A HN 1.514 nan 8.150 nan 0.000 0.472 139 A N 1.546 124.315 122.820 -0.085 0.000 2.330 139 A HA 0.798 5.119 4.320 0.002 0.000 0.327 139 A C -0.621 176.890 177.584 -0.122 0.000 1.155 139 A CA -0.450 51.528 52.037 -0.098 0.000 0.803 139 A CB 0.557 19.538 19.000 -0.032 0.000 1.208 139 A HN 1.953 nan 8.150 nan 0.000 0.477 140 L N -0.400 120.712 121.223 -0.185 0.000 2.479 140 L HA 1.082 5.423 4.340 0.002 0.000 0.255 140 L C -0.065 176.743 176.870 -0.103 0.000 1.026 140 L CA -0.062 54.688 54.840 -0.150 0.000 0.842 140 L CB 1.625 43.528 42.059 -0.259 0.000 1.444 140 L HN 1.295 nan 8.230 nan 0.000 0.409 141 G N -1.033 107.834 108.800 0.112 0.000 2.489 141 G HA2 0.572 4.533 3.960 0.002 0.000 0.305 141 G HA3 0.572 4.533 3.960 0.002 0.000 0.305 141 G C -2.029 173.144 174.900 0.455 0.000 1.311 141 G CA -0.408 44.904 45.100 0.354 0.000 0.813 141 G HN 0.813 nan 8.290 nan 0.000 0.480 142 c N -0.338 118.519 118.600 0.429 0.000 2.482 142 c HA 0.662 5.233 4.570 0.002 0.000 0.317 142 c C -0.451 173.764 174.090 0.208 0.000 1.197 142 c CA -0.576 55.896 56.329 0.239 0.000 1.432 142 c CB 0.701 43.246 42.510 0.059 0.000 2.062 142 c HN 0.752 nan 8.230 nan 0.000 0.471 143 L N 4.730 126.072 121.223 0.198 0.000 2.260 143 L HA 0.585 4.926 4.340 0.002 0.000 0.289 143 L C -0.421 176.529 176.870 0.135 0.000 1.057 143 L CA 0.302 55.264 54.840 0.203 0.000 0.811 143 L CB 0.882 43.104 42.059 0.272 0.000 1.184 143 L HN 0.532 nan 8.230 nan 0.000 0.429 144 V N 6.209 126.196 119.914 0.121 0.000 2.304 144 V HA 0.415 4.536 4.120 0.002 0.000 0.269 144 V C 0.119 176.325 176.094 0.186 0.000 1.036 144 V CA -0.597 61.740 62.300 0.062 0.000 0.840 144 V CB 0.725 32.551 31.823 0.006 0.000 1.036 144 V HN 0.740 nan 8.190 nan 0.000 0.466 145 K N 3.192 123.669 120.400 0.129 0.000 2.316 145 K HA 0.468 4.789 4.320 0.002 0.000 0.251 145 K C -0.900 175.803 176.600 0.171 0.000 0.934 145 K CA -0.536 55.864 56.287 0.188 0.000 0.802 145 K CB 1.280 33.921 32.500 0.234 0.000 1.171 145 K HN 0.572 nan 8.250 nan 0.000 0.426 146 D N 2.060 122.541 120.400 0.135 0.000 2.778 146 D HA -0.197 4.444 4.640 0.002 0.000 0.246 146 D C -1.337 175.037 176.300 0.124 0.000 1.107 146 D CA 1.242 55.290 54.000 0.080 0.000 0.732 146 D CB -1.450 39.400 40.800 0.083 0.000 1.055 146 D HN 0.511 nan 8.370 nan 0.000 0.429 147 Y N -1.485 118.850 120.300 0.058 0.000 2.598 147 Y HA 0.822 5.373 4.550 0.001 0.000 0.340 147 Y C -0.954 175.098 175.900 0.253 0.000 1.038 147 Y CA -1.739 56.357 58.100 -0.006 0.000 1.100 147 Y CB 1.599 39.863 38.460 -0.327 0.000 1.281 147 Y HN -0.031 nan 8.280 nan 0.000 0.488 148 F N 3.265 123.353 119.950 0.231 0.000 2.654 148 F HA 0.630 5.158 4.527 0.001 0.000 0.314 148 F C -3.070 172.970 175.800 0.399 0.000 1.116 148 F CA -2.075 56.104 58.000 0.298 0.000 1.017 148 F CB 2.303 41.413 39.000 0.184 0.000 1.285 148 F HN 0.450 nan 8.300 nan 0.000 0.448 149 P HA 0.257 nan 4.420 nan 0.000 0.310 149 P C -0.922 176.338 177.300 -0.067 0.000 1.309 149 P CA -0.294 62.343 63.100 -0.772 0.000 0.769 149 P CB 1.092 32.255 31.700 -0.896 0.000 1.327 150 E N 0.131 120.166 120.200 -0.275 0.000 2.422 150 E HA 0.148 4.499 4.350 0.002 0.000 0.260 150 E C -1.822 174.747 176.600 -0.053 0.000 1.108 150 E CA -0.724 55.603 56.400 -0.123 0.000 0.943 150 E CB -0.488 29.020 29.700 -0.321 0.000 0.961 150 E HN 0.423 nan 8.360 nan 0.000 0.443 151 P HA 0.248 nan 4.420 nan 0.000 0.287 151 P C -0.904 176.411 177.300 0.025 0.000 1.292 151 P CA -0.640 62.470 63.100 0.016 0.000 0.879 151 P CB 1.174 32.867 31.700 -0.011 0.000 1.214 152 V N -2.724 117.136 119.914 -0.090 0.000 2.667 152 V HA 0.814 4.935 4.120 0.002 0.000 0.308 152 V C -0.020 176.017 176.094 -0.096 0.000 1.048 152 V CA -0.652 61.545 62.300 -0.172 0.000 0.928 152 V CB 0.975 32.517 31.823 -0.469 0.000 1.004 152 V HN 0.742 nan 8.190 nan 0.000 0.444 153 T N 1.218 115.724 114.554 -0.081 0.000 2.829 153 T HA 0.837 5.188 4.350 0.002 0.000 0.282 153 T C -0.321 174.329 174.700 -0.083 0.000 0.990 153 T CA -0.555 61.511 62.100 -0.057 0.000 1.028 153 T CB 1.510 70.353 68.868 -0.041 0.000 0.951 153 T HN 0.808 nan 8.240 nan 0.000 0.460 163 S N -0.184 115.537 115.700 0.035 0.000 3.533 163 S HA -0.185 4.286 4.470 0.002 0.000 0.347 163 S C 1.322 175.940 174.600 0.030 0.000 1.101 163 S CA 1.880 60.089 58.200 0.016 0.000 1.009 163 S CB -1.271 61.934 63.200 0.009 0.000 0.916 163 S HN 1.135 nan 8.310 nan 0.000 0.496 164 G N -0.614 108.220 108.800 0.056 0.000 2.195 164 G HA2 -0.179 3.782 3.960 0.002 0.000 0.246 164 G HA3 -0.179 3.782 3.960 0.002 0.000 0.246 164 G C 0.890 175.828 174.900 0.062 0.000 0.984 164 G CA 0.889 46.025 45.100 0.060 0.000 0.633 164 G HN 1.649 nan 8.290 nan 0.000 0.525 165 A N -0.861 121.997 122.820 0.064 0.000 2.015 165 A HA 0.496 4.817 4.320 0.002 0.000 0.219 165 A C 1.244 178.866 177.584 0.063 0.000 1.163 165 A CA 1.728 53.796 52.037 0.052 0.000 0.646 165 A CB 0.020 19.045 19.000 0.042 0.000 0.806 165 A HN 1.315 nan 8.150 nan 0.000 0.448 166 L N 0.846 122.131 121.223 0.104 0.000 2.276 166 L HA 0.467 4.808 4.340 0.002 0.000 0.286 166 L C 0.903 177.822 176.870 0.082 0.000 1.024 166 L CA 0.834 55.733 54.840 0.098 0.000 0.826 166 L CB 1.349 43.502 42.059 0.156 0.000 1.211 166 L HN 0.302 nan 8.230 nan 0.000 0.422 167 T N -1.190 113.378 114.554 0.023 0.000 3.028 167 T HA 0.200 4.551 4.350 0.002 0.000 0.250 167 T C 0.793 175.451 174.700 -0.069 0.000 0.979 167 T CA 0.077 62.174 62.100 -0.006 0.000 1.004 167 T CB -0.179 68.691 68.868 0.004 0.000 1.120 167 T HN 0.407 nan 8.240 nan 0.000 0.482 168 S N 1.654 117.316 115.700 -0.063 0.000 2.546 168 S HA 0.488 4.959 4.470 0.002 0.000 0.290 168 S C 1.020 175.532 174.600 -0.147 0.000 1.290 168 S CA 0.676 58.822 58.200 -0.091 0.000 1.069 168 S CB -0.445 62.721 63.200 -0.056 0.000 0.846 168 S HN 1.215 nan 8.310 nan 0.000 0.495 172 H N 1.881 120.863 119.070 -0.147 0.000 2.823 172 H HA 0.501 5.058 4.556 0.002 0.000 0.332 172 H C -0.603 174.567 175.328 -0.262 0.000 0.980 172 H CA -0.420 55.454 56.048 -0.291 0.000 1.286 172 H CB 2.278 31.730 29.762 -0.517 0.000 1.541 172 H HN 0.576 nan 8.280 nan 0.000 0.521 173 T N 4.863 119.378 114.554 -0.064 0.000 2.733 173 T HA 0.272 4.623 4.350 0.002 0.000 0.294 173 T C 0.374 175.035 174.700 -0.065 0.000 0.956 173 T CA -0.425 61.689 62.100 0.024 0.000 0.987 173 T CB 0.040 68.965 68.868 0.094 0.000 0.920 173 T HN 0.167 nan 8.240 nan 0.000 0.470 174 F N 3.796 123.831 119.950 0.141 0.000 2.382 174 F HA 0.371 4.899 4.527 0.002 0.000 0.331 174 F C -1.560 174.304 175.800 0.107 0.000 1.121 174 F CA -2.285 55.780 58.000 0.109 0.000 1.183 174 F CB 0.013 39.072 39.000 0.098 0.000 1.207 174 F HN 0.349 nan 8.300 nan 0.000 0.555 175 P HA 0.105 nan 4.420 nan 0.000 0.265 175 P C -0.872 176.562 177.300 0.224 0.000 1.193 175 P CA -0.200 63.024 63.100 0.206 0.000 0.765 175 P CB 0.311 32.114 31.700 0.173 0.000 0.823 176 A N 3.062 126.009 122.820 0.211 0.000 2.445 176 A HA 0.320 4.641 4.320 0.002 0.000 0.242 176 A C -0.023 177.709 177.584 0.246 0.000 1.075 176 A CA -0.044 52.144 52.037 0.251 0.000 0.777 176 A CB 0.128 19.284 19.000 0.261 0.000 1.013 176 A HN 0.403 nan 8.150 nan 0.000 0.493 177 V N 2.368 122.418 119.914 0.226 0.000 2.628 177 V HA 0.379 4.500 4.120 0.002 0.000 0.306 177 V C -0.551 175.599 176.094 0.092 0.000 1.045 177 V CA -0.619 61.771 62.300 0.150 0.000 0.905 177 V CB 1.671 33.541 31.823 0.078 0.000 0.997 177 V HN 0.818 nan 8.190 nan 0.000 0.436 178 L N 5.180 126.383 121.223 -0.033 0.000 2.257 178 L HA 0.466 4.807 4.340 0.002 0.000 0.290 178 L C 0.157 176.904 176.870 -0.205 0.000 1.044 178 L CA 0.467 55.111 54.840 -0.326 0.000 0.810 178 L CB 1.032 42.874 42.059 -0.361 0.000 1.193 178 L HN 0.705 nan 8.230 nan 0.000 0.425 179 Q N 2.132 121.800 119.800 -0.221 0.000 2.317 179 Q HA 0.437 4.778 4.340 0.002 0.000 0.229 179 Q C 0.457 176.377 176.000 -0.132 0.000 0.984 179 Q CA -0.434 55.290 55.803 -0.132 0.000 0.911 179 Q CB 0.940 29.617 28.738 -0.102 0.000 1.217 179 Q HN 0.838 nan 8.270 nan 0.000 0.501 183 G N 1.521 110.212 108.800 -0.181 0.000 2.175 183 G HA2 -0.190 3.771 3.960 0.002 0.000 0.244 183 G HA3 -0.190 3.771 3.960 0.002 0.000 0.244 183 G C -0.140 174.576 174.900 -0.307 0.000 0.982 183 G CA 0.290 45.241 45.100 -0.249 0.000 0.641 183 G HN 0.707 nan 8.290 nan 0.000 0.527 184 L N -0.248 120.828 121.223 -0.245 0.000 2.344 184 L HA 0.716 5.057 4.340 0.002 0.000 0.272 184 L C 0.489 177.170 176.870 -0.316 0.000 1.035 184 L CA -1.528 53.206 54.840 -0.177 0.000 0.807 184 L CB 0.963 42.974 42.059 -0.081 0.000 1.237 184 L HN 0.071 nan 8.230 nan 0.000 0.442 185 Y N 0.110 120.226 120.300 -0.307 0.000 2.354 185 Y HA 0.483 5.034 4.550 0.001 0.000 0.322 185 Y C 0.488 176.073 175.900 -0.524 0.000 1.253 185 Y CA 0.006 57.800 58.100 -0.510 0.000 1.272 185 Y CB 1.863 39.797 38.460 -0.876 0.000 1.255 185 Y HN 0.455 nan 8.280 nan 0.000 0.500 186 S N 2.036 117.714 115.700 -0.036 0.000 2.533 186 S HA 0.750 5.221 4.470 0.002 0.000 0.271 186 S C -1.986 172.754 174.600 0.233 0.000 1.143 186 S CA -0.642 57.638 58.200 0.133 0.000 0.891 186 S CB 0.701 63.955 63.200 0.090 0.000 1.105 186 S HN 0.618 nan 8.310 nan 0.000 0.468 187 L N 1.917 123.320 121.223 0.300 0.000 2.469 187 L HA 1.001 5.342 4.340 0.002 0.000 0.256 187 L C -0.902 176.112 176.870 0.240 0.000 1.006 187 L CA -0.376 54.627 54.840 0.272 0.000 0.832 187 L CB 1.783 44.028 42.059 0.310 0.000 1.421 187 L HN 0.619 nan 8.230 nan 0.000 0.410 188 S N 0.504 116.366 115.700 0.269 0.000 2.542 188 S HA 0.883 5.354 4.470 0.002 0.000 0.293 188 S C -0.644 174.204 174.600 0.414 0.000 1.089 188 S CA -0.491 57.884 58.200 0.291 0.000 0.961 188 S CB 1.587 64.919 63.200 0.220 0.000 1.062 188 S HN 1.037 nan 8.310 nan 0.000 0.483 189 S N 0.900 116.833 115.700 0.387 0.000 2.532 189 S HA 0.750 5.221 4.470 0.002 0.000 0.299 189 S C -0.688 174.212 174.600 0.499 0.000 1.105 189 S CA -0.493 57.972 58.200 0.443 0.000 1.018 189 S CB 0.737 64.197 63.200 0.433 0.000 1.021 189 S HN 1.560 nan 8.310 nan 0.000 0.483 190 V N 2.207 122.326 119.914 0.342 0.000 3.001 190 V HA 0.941 5.062 4.120 0.002 0.000 0.314 190 V C -1.037 174.949 176.094 -0.180 0.000 1.099 190 V CA -0.726 61.656 62.300 0.137 0.000 0.989 190 V CB 1.686 33.643 31.823 0.223 0.000 1.040 190 V HN 0.571 nan 8.190 nan 0.000 0.434 191 V N 2.169 121.831 119.914 -0.420 0.000 2.588 191 V HA 0.739 4.860 4.120 0.002 0.000 0.304 191 V C 0.255 176.152 176.094 -0.328 0.000 1.042 191 V CA 0.130 62.115 62.300 -0.526 0.000 0.877 191 V CB 1.955 33.249 31.823 -0.881 0.000 0.996 191 V HN 1.238 nan 8.190 nan 0.000 0.425 192 T N 1.447 115.866 114.554 -0.226 0.000 2.855 192 T HA 0.858 5.209 4.350 0.002 0.000 0.281 192 T C -0.531 174.079 174.700 -0.151 0.000 1.007 192 T CA -0.672 61.337 62.100 -0.152 0.000 1.009 192 T CB 1.696 70.528 68.868 -0.060 0.000 0.983 192 T HN 1.069 nan 8.240 nan 0.000 0.455 193 V N -1.040 118.797 119.914 -0.127 0.000 3.007 193 V HA 0.788 4.909 4.120 0.002 0.000 0.311 193 V C -3.200 172.867 176.094 -0.045 0.000 1.120 193 V CA -3.320 58.932 62.300 -0.079 0.000 0.980 193 V CB 1.576 33.357 31.823 -0.070 0.000 1.033 193 V HN 0.687 nan 8.190 nan 0.000 0.429 194 P HA 0.197 nan 4.420 nan 0.000 0.264 194 P C 0.977 178.275 177.300 -0.004 0.000 1.193 194 P CA 0.453 63.547 63.100 -0.010 0.000 0.763 194 P CB 0.830 32.529 31.700 -0.002 0.000 0.810 195 S N 1.918 117.614 115.700 -0.006 0.000 2.368 195 S HA -0.194 4.277 4.470 0.002 0.000 0.226 195 S C 1.834 176.440 174.600 0.009 0.000 1.044 195 S CA 2.027 60.226 58.200 -0.003 0.000 1.062 195 S CB -0.885 62.314 63.200 -0.002 0.000 0.931 195 S HN 0.522 nan 8.310 nan 0.000 0.440 196 S N 1.289 116.995 115.700 0.011 0.000 2.500 196 S HA -0.046 4.425 4.470 0.002 0.000 0.239 196 S C 1.905 176.520 174.600 0.026 0.000 0.989 196 S CA 0.946 59.156 58.200 0.016 0.000 0.951 196 S CB -0.293 62.915 63.200 0.012 0.000 0.759 196 S HN 0.738 nan 8.310 nan 0.000 0.523 197 S N 0.547 116.266 115.700 0.033 0.000 2.575 197 S HA 0.183 4.654 4.470 0.002 0.000 0.215 197 S C 1.446 176.102 174.600 0.094 0.000 0.966 197 S CA -0.233 57.998 58.200 0.052 0.000 0.911 197 S CB -0.184 63.047 63.200 0.051 0.000 0.780 197 S HN 0.250 nan 8.310 nan 0.000 0.514 198 L N 2.965 124.239 121.223 0.085 0.000 1.970 198 L HA 0.146 4.487 4.340 0.002 0.000 0.212 198 L C 2.393 179.372 176.870 0.183 0.000 1.071 198 L CA 2.318 57.236 54.840 0.131 0.000 0.751 198 L CB -1.406 40.692 42.059 0.065 0.000 0.889 198 L HN 0.454 nan 8.230 nan 0.000 0.432 199 G N -1.912 106.951 108.800 0.104 0.000 2.708 199 G HA2 -0.077 3.884 3.960 0.002 0.000 0.210 199 G HA3 -0.077 3.884 3.960 0.002 0.000 0.210 199 G C 0.823 175.749 174.900 0.043 0.000 1.141 199 G CA 0.691 45.839 45.100 0.080 0.000 0.788 199 G HN 0.408 nan 8.290 nan 0.000 0.531 206 Y N 2.108 122.485 120.300 0.130 0.000 2.326 206 Y HA 0.747 5.298 4.550 0.001 0.000 0.331 206 Y C 0.028 176.112 175.900 0.306 0.000 0.962 206 Y CA -1.101 57.143 58.100 0.240 0.000 1.167 206 Y CB 1.024 39.607 38.460 0.205 0.000 1.148 206 Y HN 0.438 nan 8.280 nan 0.000 0.463 207 I N 4.081 124.899 120.570 0.413 0.000 2.447 207 I HA 0.355 4.526 4.170 0.002 0.000 0.287 207 I C -0.503 175.587 176.117 -0.045 0.000 1.023 207 I CA -0.909 60.496 61.300 0.175 0.000 1.083 207 I CB 1.283 39.325 38.000 0.069 0.000 1.245 207 I HN 0.724 nan 8.210 nan 0.000 0.434 208 c N 3.357 121.665 118.600 -0.487 0.000 2.369 208 c HA 0.566 5.137 4.570 0.002 0.000 0.358 208 c C -0.093 173.689 174.090 -0.514 0.000 1.274 208 c CA -0.748 54.936 56.329 -1.076 0.000 1.935 208 c CB -0.641 40.828 42.510 -1.734 0.000 2.431 208 c HN 0.789 nan 8.230 nan 0.000 0.545 209 N N 2.233 120.674 118.700 -0.431 0.000 2.425 209 N HA 0.588 5.329 4.740 0.002 0.000 0.268 209 N C -1.077 174.292 175.510 -0.235 0.000 0.991 209 N CA -0.460 52.444 53.050 -0.245 0.000 0.931 209 N CB 1.757 40.149 38.487 -0.157 0.000 1.130 209 N HN 0.647 nan 8.380 nan 0.000 0.493 210 V N 2.179 121.979 119.914 -0.189 0.000 2.407 210 V HA 0.404 4.525 4.120 0.002 0.000 0.291 210 V C -0.512 175.509 176.094 -0.122 0.000 1.018 210 V CA -0.777 61.420 62.300 -0.171 0.000 0.842 210 V CB 1.310 33.021 31.823 -0.188 0.000 0.996 210 V HN 0.664 nan 8.190 nan 0.000 0.426 211 N N 2.589 121.228 118.700 -0.102 0.000 2.321 211 N HA 0.380 5.121 4.740 0.002 0.000 0.299 211 N C -1.011 174.480 175.510 -0.032 0.000 1.048 211 N CA -0.461 52.551 53.050 -0.064 0.000 0.836 211 N CB 1.405 39.856 38.487 -0.060 0.000 1.269 211 N HN 0.823 nan 8.380 nan 0.000 0.486 212 H N 3.599 122.590 119.070 -0.132 0.000 2.854 212 H HA 0.223 4.780 4.556 0.002 0.000 0.275 212 H C 0.166 175.445 175.328 -0.082 0.000 1.198 212 H CA -0.281 55.684 56.048 -0.138 0.000 1.489 212 H CB 0.797 30.461 29.762 -0.163 0.000 1.519 212 H HN 0.583 nan 8.280 nan 0.000 0.503 213 K N 2.602 122.832 120.400 -0.284 0.000 2.063 213 K HA -0.082 4.239 4.320 0.002 0.000 0.208 213 K C -1.004 175.423 176.600 -0.289 0.000 1.048 213 K CA 1.269 57.419 56.287 -0.227 0.000 0.928 213 K CB -0.628 31.778 32.500 -0.156 0.000 0.713 213 K HN 0.451 nan 8.250 nan 0.000 0.442 214 P HA -0.141 nan 4.420 nan 0.000 0.218 214 P C 1.028 178.209 177.300 -0.198 0.000 1.148 214 P CA 1.475 64.374 63.100 -0.334 0.000 0.822 214 P CB 0.064 31.530 31.700 -0.390 0.000 0.784 215 S N -3.365 112.212 115.700 -0.205 0.000 2.593 215 S HA 0.157 4.628 4.470 0.002 0.000 0.236 215 S C 0.688 175.299 174.600 0.018 0.000 0.991 215 S CA -0.398 57.822 58.200 0.033 0.000 0.963 215 S CB -0.945 62.409 63.200 0.257 0.000 0.865 215 S HN -0.065 nan 8.310 nan 0.000 0.488 216 N N 1.732 120.406 118.700 -0.044 0.000 2.710 216 N HA -0.118 4.623 4.740 0.002 0.000 0.249 216 N C -1.096 174.413 175.510 -0.002 0.000 1.059 216 N CA 1.245 54.278 53.050 -0.028 0.000 0.720 216 N CB -1.635 36.840 38.487 -0.020 0.000 0.983 216 N HN 0.578 nan 8.380 nan 0.000 0.544 217 T N 1.177 115.745 114.554 0.023 0.000 2.744 217 T HA 0.335 4.686 4.350 0.002 0.000 0.291 217 T C 0.527 175.223 174.700 -0.007 0.000 0.957 217 T CA -0.258 61.856 62.100 0.023 0.000 1.002 217 T CB 1.700 70.604 68.868 0.060 0.000 0.919 217 T HN 0.008 nan 8.240 nan 0.000 0.468 218 K N 2.506 122.891 120.400 -0.024 0.000 2.376 218 K HA 0.699 5.020 4.320 0.002 0.000 0.257 218 K C -1.287 175.283 176.600 -0.051 0.000 0.939 218 K CA -0.752 55.509 56.287 -0.042 0.000 0.809 218 K CB 2.113 34.590 32.500 -0.038 0.000 1.121 218 K HN 0.296 nan 8.250 nan 0.000 0.425 219 V N 2.783 122.653 119.914 -0.073 0.000 2.686 219 V HA 0.249 4.370 4.120 0.002 0.000 0.306 219 V C -1.283 174.753 176.094 -0.097 0.000 1.065 219 V CA -0.996 61.256 62.300 -0.081 0.000 0.894 219 V CB 2.159 33.923 31.823 -0.099 0.000 1.004 219 V HN 0.712 nan 8.190 nan 0.000 0.424 220 D N 3.566 123.920 120.400 -0.078 0.000 2.381 220 D HA 0.455 5.096 4.640 0.002 0.000 0.235 220 D C -0.432 175.830 176.300 -0.064 0.000 1.068 220 D CA -0.487 53.464 54.000 -0.082 0.000 0.832 220 D CB 2.157 42.924 40.800 -0.055 0.000 1.101 220 D HN 0.340 nan 8.370 nan 0.000 0.515 221 K N 1.640 121.990 120.400 -0.083 0.000 2.394 221 K HA 0.223 4.544 4.320 0.002 0.000 0.260 221 K C -0.434 176.174 176.600 0.014 0.000 0.967 221 K CA -0.712 55.553 56.287 -0.036 0.000 0.855 221 K CB 1.164 33.634 32.500 -0.049 0.000 1.101 221 K HN 0.065 nan 8.250 nan 0.000 0.433 222 K N 3.579 124.012 120.400 0.054 0.000 2.339 222 K HA 0.218 4.539 4.320 0.002 0.000 0.286 222 K C -0.605 176.087 176.600 0.152 0.000 1.050 222 K CA -0.473 55.879 56.287 0.108 0.000 0.956 222 K CB 0.614 33.164 32.500 0.084 0.000 0.990 222 K HN 0.363 nan 8.250 nan 0.000 0.475 227 P HA -0.023 nan 4.420 nan 0.000 0.260 227 P C -0.955 176.382 177.300 0.061 0.000 1.172 227 P CA 0.672 63.820 63.100 0.080 0.000 0.760 227 P CB 0.465 32.218 31.700 0.087 0.000 0.773 228 K N 0.000 120.428 120.400 0.047 0.000 2.780 228 K HA 0.000 4.321 4.320 0.002 0.000 0.191 228 K CA 0.000 56.310 56.287 0.038 0.000 0.838 228 K CB 0.000 32.525 32.500 0.042 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543