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 3pb1_1_E DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTIALPS MYNDPQFGTS cEITGFGKEQ STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDA GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.095 176.117 -0.037 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 17 I N 4.629 125.191 120.570 -0.014 0.000 2.416 17 I HA 0.565 4.734 4.170 -0.000 0.000 0.288 17 I C 1.238 177.333 176.117 -0.038 0.000 1.051 17 I CA 0.757 62.046 61.300 -0.019 0.000 1.375 17 I CB 0.209 38.217 38.000 0.013 0.000 1.407 17 I HN 0.894 nan 8.210 nan 0.000 0.516 18 G N 4.770 113.534 108.800 -0.061 0.000 2.525 18 G HA2 0.136 4.096 3.960 -0.000 0.000 0.248 18 G HA3 0.136 4.096 3.960 -0.000 0.000 0.248 18 G C 0.373 175.203 174.900 -0.116 0.000 1.238 18 G CA 0.126 45.182 45.100 -0.073 0.000 0.926 18 G HN 1.599 nan 8.290 nan 0.000 0.574 19 G N -1.327 107.413 108.800 -0.100 0.000 2.578 19 G HA2 0.204 4.164 3.960 -0.000 0.000 0.275 19 G HA3 0.204 4.164 3.960 -0.000 0.000 0.275 19 G C -0.139 174.658 174.900 -0.171 0.000 1.271 19 G CA 1.305 46.334 45.100 -0.118 0.000 0.941 19 G HN 1.673 nan 8.290 nan 0.000 0.564 20 E N -1.224 118.860 120.200 -0.192 0.000 2.393 20 E HA 0.555 4.905 4.350 -0.000 0.000 0.273 20 E C -0.631 175.814 176.600 -0.257 0.000 0.918 20 E CA -0.755 55.522 56.400 -0.205 0.000 0.773 20 E CB 1.283 30.938 29.700 -0.075 0.000 1.275 20 E HN 0.309 nan 8.360 nan 0.000 0.451 21 F N 0.675 120.591 119.950 -0.057 0.000 2.529 21 F HA 0.172 4.699 4.527 -0.000 0.000 0.365 21 F C 1.436 177.183 175.800 -0.088 0.000 1.102 21 F CA 0.829 58.785 58.000 -0.073 0.000 1.271 21 F CB 0.790 39.761 39.000 -0.049 0.000 1.120 21 F HN 0.126 nan 8.300 nan 0.000 0.579 22 T N 0.759 115.349 114.554 0.061 0.000 2.742 22 T HA 0.648 4.998 4.350 -0.000 0.000 0.282 22 T C -0.484 174.186 174.700 -0.051 0.000 1.025 22 T CA -0.478 61.604 62.100 -0.030 0.000 1.020 22 T CB 1.425 70.228 68.868 -0.108 0.000 1.317 22 T HN 0.720 nan 8.240 nan 0.000 0.538 23 T N -0.270 114.235 114.554 -0.081 0.000 2.930 23 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 23 T C 1.106 175.732 174.700 -0.125 0.000 1.052 23 T CA -0.695 61.358 62.100 -0.079 0.000 1.017 23 T CB 1.192 70.030 68.868 -0.049 0.000 1.137 23 T HN 0.371 nan 8.240 nan 0.000 0.511 24 I N 0.711 121.226 120.570 -0.091 0.000 2.361 24 I HA -0.023 4.147 4.170 -0.000 0.000 0.251 24 I C 2.427 178.461 176.117 -0.138 0.000 1.133 24 I CA 1.442 62.682 61.300 -0.100 0.000 1.413 24 I CB -0.545 37.457 38.000 0.004 0.000 1.073 24 I HN 0.971 nan 8.210 nan 0.000 0.424 25 E N 0.152 120.294 120.200 -0.097 0.000 2.160 25 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 25 E C 1.621 178.133 176.600 -0.147 0.000 0.991 25 E CA 1.232 57.575 56.400 -0.096 0.000 0.810 25 E CB -0.102 29.569 29.700 -0.049 0.000 0.742 25 E HN 0.577 nan 8.360 nan 0.000 0.466 26 N N 0.135 118.738 118.700 -0.161 0.000 2.409 26 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 26 N C 0.065 175.369 175.510 -0.343 0.000 1.032 26 N CA 0.709 53.654 53.050 -0.174 0.000 0.898 26 N CB 0.387 38.803 38.487 -0.117 0.000 0.971 26 N HN 0.219 nan 8.380 nan 0.000 0.441 27 Q N -0.099 119.399 119.800 -0.502 0.000 3.048 27 Q HA 0.247 4.587 4.340 -0.000 0.000 0.337 27 Q C -2.157 173.215 176.000 -1.047 0.000 0.845 27 Q CA -1.265 53.973 55.803 -0.941 0.000 0.942 27 Q CB 1.319 29.737 28.738 -0.534 0.000 1.454 27 Q HN 0.206 nan 8.270 nan 0.000 0.392 28 P HA -0.073 nan 4.420 nan 0.000 0.242 28 P C 0.577 177.780 177.300 -0.161 0.000 1.197 28 P CA 0.526 63.400 63.100 -0.378 0.000 0.765 28 P CB -0.219 31.376 31.700 -0.175 0.000 0.936 29 W N -2.236 119.142 121.300 0.131 0.000 3.139 29 W HA 0.301 4.961 4.660 -0.000 0.000 0.260 29 W C 0.497 177.102 176.519 0.144 0.000 1.312 29 W CA -0.948 56.466 57.345 0.116 0.000 1.606 29 W CB -1.595 27.921 29.460 0.093 0.000 1.118 29 W HN -0.258 nan 8.180 nan 0.000 0.675 30 F N 2.934 122.835 119.950 -0.082 0.000 2.543 30 F HA 0.402 4.929 4.527 -0.000 0.000 0.375 30 F C 0.465 176.354 175.800 0.149 0.000 1.075 30 F CA -0.593 57.446 58.000 0.064 0.000 1.225 30 F CB 0.494 39.453 39.000 -0.067 0.000 1.099 30 F HN -0.019 nan 8.300 nan 0.000 0.561 31 A N 5.325 127.783 122.820 -0.604 0.000 2.330 31 A HA 0.803 5.123 4.320 -0.000 0.000 0.327 31 A C -0.972 176.352 177.584 -0.432 0.000 1.155 31 A CA -0.366 51.486 52.037 -0.310 0.000 0.803 31 A CB 0.785 19.697 19.000 -0.148 0.000 1.208 31 A HN 1.081 nan 8.150 nan 0.000 0.477 32 A N 2.835 125.738 122.820 0.137 0.000 2.258 32 A HA 0.679 4.999 4.320 -0.000 0.000 0.316 32 A C -0.537 177.278 177.584 0.386 0.000 1.279 32 A CA -0.297 52.017 52.037 0.461 0.000 0.876 32 A CB -0.070 19.438 19.000 0.847 0.000 1.170 32 A HN 0.718 nan 8.150 nan 0.000 0.520 33 I N 2.676 123.227 120.570 -0.030 0.000 2.378 33 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 33 I C -1.033 174.938 176.117 -0.243 0.000 0.992 33 I CA -0.365 60.928 61.300 -0.011 0.000 1.154 33 I CB 1.201 39.187 38.000 -0.023 0.000 1.315 33 I HN 0.655 nan 8.210 nan 0.000 0.448 34 Y N 4.571 124.940 120.300 0.115 0.000 2.524 34 Y HA 0.621 5.171 4.550 -0.000 0.000 0.344 34 Y C -0.005 176.002 175.900 0.178 0.000 1.012 34 Y CA -0.904 57.263 58.100 0.113 0.000 1.068 34 Y CB 1.981 40.549 38.460 0.181 0.000 1.249 34 Y HN 0.438 nan 8.280 nan 0.000 0.468 35 R N 2.504 123.133 120.500 0.215 0.000 2.494 35 R HA 0.518 4.858 4.340 -0.000 0.000 0.305 35 R C -0.857 175.434 176.300 -0.015 0.000 0.959 35 R CA -0.949 55.136 56.100 -0.025 0.000 0.864 35 R CB 1.147 31.383 30.300 -0.106 0.000 1.159 35 R HN 0.902 nan 8.270 nan 0.000 0.446 36 R N 2.312 122.759 120.500 -0.088 0.000 2.500 36 R HA 0.345 4.685 4.340 -0.000 0.000 0.277 36 R C -0.444 175.815 176.300 -0.069 0.000 1.026 36 R CA -0.232 55.840 56.100 -0.047 0.000 1.058 36 R CB 1.119 31.396 30.300 -0.038 0.000 1.078 36 R HN 0.803 nan 8.270 nan 0.000 0.509 37 S N 0.042 115.751 115.700 0.014 0.000 3.309 37 S HA -0.176 4.294 4.470 -0.000 0.000 0.475 37 S C 0.012 174.633 174.600 0.035 0.000 1.207 37 S CA 0.157 58.373 58.200 0.027 0.000 0.905 37 S CB -0.224 62.998 63.200 0.036 0.000 0.735 37 S HN 0.505 nan 8.310 nan 0.000 0.396 38 V N 4.161 124.107 119.914 0.054 0.000 2.444 38 V HA 0.720 4.840 4.120 -0.000 0.000 0.294 38 V C 0.590 176.776 176.094 0.154 0.000 1.022 38 V CA 0.031 62.385 62.300 0.090 0.000 0.850 38 V CB 1.473 33.338 31.823 0.069 0.000 0.992 38 V HN 1.329 nan 8.190 nan 0.000 0.426 39 T N 1.749 116.407 114.554 0.173 0.000 2.924 39 T HA 0.629 4.978 4.350 -0.000 0.000 0.291 39 T C -0.810 173.996 174.700 0.177 0.000 1.045 39 T CA -0.669 61.535 62.100 0.173 0.000 1.015 39 T CB 1.655 70.573 68.868 0.083 0.000 1.103 39 T HN 0.410 nan 8.240 nan 0.000 0.496 40 Y N 1.904 122.120 120.300 -0.141 0.000 2.359 40 Y HA 0.465 5.015 4.550 -0.000 0.000 0.330 40 Y C 0.538 176.227 175.900 -0.352 0.000 1.143 40 Y CA 0.009 57.790 58.100 -0.532 0.000 1.318 40 Y CB 0.793 38.797 38.460 -0.759 0.000 1.234 40 Y HN 0.501 nan 8.280 nan 0.000 0.522 41 V N 3.485 122.905 119.914 -0.822 0.000 2.854 41 V HA 0.119 4.239 4.120 -0.000 0.000 0.236 41 V C -0.041 175.659 176.094 -0.657 0.000 1.157 41 V CA 0.449 62.433 62.300 -0.527 0.000 1.187 41 V CB 0.582 32.231 31.823 -0.291 0.000 0.949 41 V HN 0.830 nan 8.190 nan 0.000 0.488 42 c N -1.187 116.834 118.600 -0.965 0.000 3.311 42 c HA 0.681 5.251 4.570 -0.000 0.000 0.325 42 c C 0.625 174.487 174.090 -0.380 0.000 1.352 42 c CA -0.710 55.298 56.329 -0.536 0.000 1.308 42 c CB 0.969 43.180 42.510 -0.498 0.000 1.619 42 c HN 0.545 nan 8.230 nan 0.000 0.469 43 G N 0.074 108.872 108.800 -0.003 0.000 2.588 43 G HA2 0.723 4.683 3.960 -0.000 0.000 0.281 43 G HA3 0.723 4.683 3.960 -0.000 0.000 0.281 43 G C -0.089 174.722 174.900 -0.147 0.000 1.236 43 G CA 0.377 45.477 45.100 -0.000 0.000 0.969 43 G HN 1.446 nan 8.290 nan 0.000 0.504 44 G N -2.077 106.543 108.800 -0.300 0.000 2.559 44 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 44 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 44 G C -1.400 173.436 174.900 -0.107 0.000 1.424 44 G CA -0.290 44.729 45.100 -0.135 0.000 0.786 44 G HN 0.930 nan 8.290 nan 0.000 0.485 45 S N -0.625 115.090 115.700 0.025 0.000 2.614 45 S HA 0.471 4.941 4.470 -0.000 0.000 0.288 45 S C -0.935 173.733 174.600 0.114 0.000 1.137 45 S CA -0.507 57.775 58.200 0.136 0.000 0.992 45 S CB 1.744 65.040 63.200 0.160 0.000 1.026 45 S HN 0.792 nan 8.310 nan 0.000 0.486 46 L N 4.926 126.244 121.223 0.158 0.000 2.361 46 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 46 L C 0.643 177.586 176.870 0.121 0.000 1.113 46 L CA 0.342 55.251 54.840 0.116 0.000 0.849 46 L CB 0.019 42.147 42.059 0.114 0.000 1.155 46 L HN 0.824 nan 8.230 nan 0.000 0.452 47 I N 0.906 121.537 120.570 0.103 0.000 3.939 47 I HA 0.365 4.535 4.170 -0.000 0.000 0.313 47 I C 0.482 176.649 176.117 0.085 0.000 1.274 47 I CA 0.275 61.623 61.300 0.079 0.000 1.301 47 I CB 0.117 38.155 38.000 0.063 0.000 1.105 47 I HN 0.598 nan 8.210 nan 0.000 0.427 48 S N -0.495 115.277 115.700 0.121 0.000 2.643 48 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 48 S C -2.473 172.185 174.600 0.097 0.000 1.166 48 S CA -0.910 57.362 58.200 0.120 0.000 0.815 48 S CB 1.282 64.580 63.200 0.162 0.000 1.139 48 S HN -0.225 nan 8.310 nan 0.000 0.472 49 P HA 0.039 nan 4.420 nan 0.000 0.216 49 P C 0.728 177.983 177.300 -0.074 0.000 1.150 49 P CA 1.239 64.348 63.100 0.015 0.000 0.843 49 P CB -0.194 31.524 31.700 0.029 0.000 0.787 50 c N -4.701 113.848 118.600 -0.084 0.000 2.974 50 c HA 0.292 4.862 4.570 -0.000 0.000 0.282 50 c C 0.159 173.898 174.090 -0.587 0.000 1.292 50 c CA -0.720 55.404 56.329 -0.342 0.000 1.710 50 c CB -1.654 40.628 42.510 -0.380 0.000 2.036 50 c HN 0.188 nan 8.230 nan 0.000 0.629 51 W N 0.312 121.541 121.300 -0.118 0.000 2.619 51 W HA 0.610 5.270 4.660 -0.000 0.000 0.327 51 W C -0.782 175.677 176.519 -0.100 0.000 1.027 51 W CA -0.504 56.778 57.345 -0.105 0.000 1.233 51 W CB 1.139 30.556 29.460 -0.072 0.000 1.370 51 W HN -0.293 nan 8.180 nan 0.000 0.453 52 V N 5.583 125.566 119.914 0.114 0.000 2.459 52 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 52 V C -0.222 175.939 176.094 0.111 0.000 1.029 52 V CA -1.066 61.268 62.300 0.057 0.000 0.874 52 V CB 1.654 33.447 31.823 -0.051 0.000 0.985 52 V HN 0.504 nan 8.190 nan 0.000 0.438 53 I N 3.508 124.137 120.570 0.098 0.000 2.460 53 I HA 0.684 4.854 4.170 -0.000 0.000 0.298 53 I C 0.207 176.365 176.117 0.069 0.000 0.989 53 I CA 0.559 61.921 61.300 0.102 0.000 1.173 53 I CB 1.835 39.898 38.000 0.105 0.000 1.338 53 I HN 0.802 nan 8.210 nan 0.000 0.456 54 S N 4.502 120.245 115.700 0.073 0.000 3.070 54 S HA 0.826 5.296 4.470 -0.000 0.000 0.320 54 S C -1.489 173.124 174.600 0.022 0.000 1.215 54 S CA -0.211 58.026 58.200 0.062 0.000 0.956 54 S CB 1.274 64.565 63.200 0.151 0.000 1.337 54 S HN 0.751 nan 8.310 nan 0.000 0.639 55 A N 0.812 123.610 122.820 -0.036 0.000 2.330 55 A HA 0.618 4.938 4.320 -0.000 0.000 0.327 55 A C 0.802 178.275 177.584 -0.186 0.000 1.155 55 A CA -0.188 51.752 52.037 -0.162 0.000 0.803 55 A CB 0.829 19.661 19.000 -0.281 0.000 1.208 55 A HN 0.713 nan 8.150 nan 0.000 0.477 56 T N 1.125 115.568 114.554 -0.186 0.000 2.759 56 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 56 T C 1.741 176.195 174.700 -0.409 0.000 1.042 56 T CA 2.150 64.122 62.100 -0.213 0.000 1.140 56 T CB -0.499 68.163 68.868 -0.342 0.000 0.864 56 T HN 0.892 nan 8.240 nan 0.000 0.455 57 H N -0.242 118.514 119.070 -0.524 0.000 2.489 57 H HA -0.028 4.528 4.556 -0.000 0.000 0.293 57 H C 2.086 177.204 175.328 -0.351 0.000 1.066 57 H CA 1.181 56.964 56.048 -0.441 0.000 1.305 57 H CB -1.074 28.552 29.762 -0.228 0.000 1.386 57 H HN 0.378 nan 8.280 nan 0.000 0.551 58 c N 0.731 118.787 118.600 -0.906 0.000 2.411 58 c HA -0.002 4.568 4.570 -0.000 0.000 0.279 58 c C 0.888 174.441 174.090 -0.895 0.000 1.288 58 c CA 0.392 56.100 56.329 -1.034 0.000 1.764 58 c CB -1.235 40.301 42.510 -1.624 0.000 1.974 58 c HN 0.346 nan 8.230 nan 0.000 0.498 59 F N 0.205 120.033 119.950 -0.204 0.000 2.613 59 F HA 0.563 5.090 4.527 -0.000 0.000 0.342 59 F C -1.431 174.357 175.800 -0.020 0.000 1.066 59 F CA -1.681 56.248 58.000 -0.119 0.000 1.002 59 F CB 0.109 38.943 39.000 -0.276 0.000 1.319 59 F HN -0.170 nan 8.300 nan 0.000 0.495 60 P HA 0.194 nan 4.420 nan 0.000 0.411 60 P C -0.417 176.990 177.300 0.178 0.000 1.293 60 P CA -0.036 63.182 63.100 0.197 0.000 1.635 60 P CB 1.256 33.034 31.700 0.130 0.000 1.656 61 K N 1.073 121.586 120.400 0.188 0.000 2.761 61 K HA 0.107 4.427 4.320 -0.000 0.000 0.286 61 K C 0.635 177.338 176.600 0.171 0.000 1.019 61 K CA -0.034 56.328 56.287 0.125 0.000 1.070 61 K CB 0.391 32.930 32.500 0.065 0.000 1.387 61 K HN -0.374 nan 8.250 nan 0.000 0.509 62 E N -0.249 119.985 120.200 0.058 0.000 3.520 62 E HA -0.289 4.061 4.350 -0.000 0.000 0.263 62 E C 0.571 177.152 176.600 -0.033 0.000 0.708 62 E CA 2.165 58.572 56.400 0.012 0.000 0.884 62 E CB -0.804 28.894 29.700 -0.004 0.000 1.469 62 E HN 0.529 nan 8.360 nan 0.000 0.446 63 D N -1.169 119.164 120.400 -0.111 0.000 2.363 63 D HA -0.022 4.618 4.640 -0.000 0.000 0.220 63 D C 0.074 176.114 176.300 -0.434 0.000 0.994 63 D CA 0.698 54.508 54.000 -0.318 0.000 0.890 63 D CB 0.025 40.532 40.800 -0.488 0.000 0.906 63 D HN 0.324 nan 8.370 nan 0.000 0.530 64 Y N -0.129 120.193 120.300 0.036 0.000 2.420 64 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 64 Y C 0.541 176.467 175.900 0.043 0.000 1.094 64 Y CA -0.854 57.282 58.100 0.060 0.000 1.126 64 Y CB 1.682 40.177 38.460 0.058 0.000 1.217 64 Y HN -0.338 nan 8.280 nan 0.000 0.462 65 I N 3.005 123.729 120.570 0.257 0.000 2.465 65 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 65 I C -1.174 175.073 176.117 0.216 0.000 1.014 65 I CA -1.038 60.343 61.300 0.134 0.000 1.093 65 I CB 1.746 39.778 38.000 0.053 0.000 1.267 65 I HN 0.212 nan 8.210 nan 0.000 0.431 66 V N 6.273 126.244 119.914 0.095 0.000 2.495 66 V HA 0.410 4.530 4.120 -0.000 0.000 0.298 66 V C -0.987 175.178 176.094 0.119 0.000 1.031 66 V CA -0.655 61.746 62.300 0.169 0.000 0.871 66 V CB 1.663 33.537 31.823 0.085 0.000 0.988 66 V HN 0.429 nan 8.190 nan 0.000 0.432 67 Y N 4.336 124.830 120.300 0.323 0.000 2.409 67 Y HA 0.700 5.250 4.550 -0.000 0.000 0.339 67 Y C 0.053 176.134 175.900 0.302 0.000 1.033 67 Y CA -0.612 57.679 58.100 0.319 0.000 1.094 67 Y CB 1.776 40.408 38.460 0.287 0.000 1.210 67 Y HN 0.413 nan 8.280 nan 0.000 0.456 68 L N 1.190 122.706 121.223 0.487 0.000 2.333 68 L HA 0.614 4.954 4.340 -0.000 0.000 0.269 68 L C 0.826 177.888 176.870 0.321 0.000 1.010 68 L CA -0.830 54.222 54.840 0.354 0.000 0.818 68 L CB 1.882 44.133 42.059 0.320 0.000 1.306 68 L HN 0.917 nan 8.230 nan 0.000 0.430 69 G N 1.283 110.227 108.800 0.241 0.000 2.179 69 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 69 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 69 G C 0.100 175.115 174.900 0.192 0.000 1.010 69 G CA 0.360 45.568 45.100 0.181 0.000 0.736 69 G HN 0.586 nan 8.290 nan 0.000 0.513 70 R N 0.035 120.696 120.500 0.270 0.000 2.229 70 R HA 0.680 5.020 4.340 -0.000 0.000 0.328 70 R C 1.231 177.711 176.300 0.301 0.000 1.009 70 R CA 0.417 56.674 56.100 0.262 0.000 0.864 70 R CB 1.018 31.514 30.300 0.327 0.000 1.085 70 R HN 0.033 nan 8.270 nan 0.000 0.453 71 S N 3.063 118.890 115.700 0.211 0.000 2.497 71 S HA 0.326 4.796 4.470 -0.000 0.000 0.218 71 S C 0.021 174.801 174.600 0.300 0.000 1.023 71 S CA 0.047 58.353 58.200 0.177 0.000 0.913 71 S CB 0.242 63.485 63.200 0.071 0.000 0.800 71 S HN 0.540 nan 8.310 nan 0.000 0.505 72 R N 0.569 121.223 120.500 0.257 0.000 2.750 72 R HA 0.403 4.743 4.340 -0.000 0.000 0.281 72 R C 0.415 176.647 176.300 -0.112 0.000 0.972 72 R CA -0.534 55.660 56.100 0.157 0.000 0.912 72 R CB 1.187 31.509 30.300 0.037 0.000 1.187 72 R HN 0.119 nan 8.270 nan 0.000 0.464 73 L N 1.342 122.359 121.223 -0.343 0.000 2.093 73 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 73 L C 0.331 177.045 176.870 -0.260 0.000 1.085 73 L CA 1.552 55.993 54.840 -0.665 0.000 0.755 73 L CB 0.140 41.819 42.059 -0.633 0.000 0.904 73 L HN 0.658 nan 8.230 nan 0.000 0.435 74 N N -0.856 117.746 118.700 -0.164 0.000 2.184 74 N HA 0.088 4.828 4.740 -0.000 0.000 0.234 74 N C -0.504 174.943 175.510 -0.104 0.000 1.282 74 N CA 0.232 53.218 53.050 -0.107 0.000 0.877 74 N CB 1.151 39.605 38.487 -0.056 0.000 1.184 74 N HN 0.199 nan 8.380 nan 0.000 0.510 75 S N -0.506 115.125 115.700 -0.115 0.000 2.661 75 S HA 0.475 4.945 4.470 -0.000 0.000 0.285 75 S C -0.626 173.905 174.600 -0.115 0.000 1.138 75 S CA -0.942 57.200 58.200 -0.096 0.000 0.855 75 S CB 1.850 65.014 63.200 -0.059 0.000 1.136 75 S HN -0.053 nan 8.310 nan 0.000 0.484 76 N N 0.991 119.637 118.700 -0.089 0.000 2.525 76 N HA 0.324 5.064 4.740 -0.000 0.000 0.271 76 N C -0.752 174.736 175.510 -0.036 0.000 1.194 76 N CA 0.087 53.092 53.050 -0.075 0.000 0.964 76 N CB 0.867 39.328 38.487 -0.043 0.000 1.126 76 N HN 0.640 nan 8.380 nan 0.000 0.452 77 T N 0.952 115.498 114.554 -0.013 0.000 2.797 77 T HA 0.124 4.474 4.350 -0.000 0.000 0.279 77 T C 0.182 174.897 174.700 0.025 0.000 0.991 77 T CA -0.586 61.524 62.100 0.015 0.000 0.979 77 T CB 1.763 70.657 68.868 0.043 0.000 0.943 77 T HN 0.337 nan 8.240 nan 0.000 0.444 78 Q N 1.272 121.082 119.800 0.018 0.000 2.274 78 Q HA 0.357 4.697 4.340 -0.000 0.000 0.280 78 Q C 1.161 177.180 176.000 0.031 0.000 1.047 78 Q CA 1.200 57.015 55.803 0.020 0.000 0.907 78 Q CB -0.045 28.700 28.738 0.011 0.000 1.171 78 Q HN 1.108 nan 8.270 nan 0.000 0.381 79 G N 2.880 111.701 108.800 0.036 0.000 2.213 79 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.226 79 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.226 79 G C -0.118 174.824 174.900 0.071 0.000 0.992 79 G CA 0.178 45.305 45.100 0.046 0.000 0.632 79 G HN 0.759 nan 8.290 nan 0.000 0.511 80 E N 0.886 121.139 120.200 0.088 0.000 2.404 80 E HA 0.540 4.890 4.350 -0.000 0.000 0.261 80 E C 0.185 176.856 176.600 0.118 0.000 1.074 80 E CA -0.162 56.324 56.400 0.144 0.000 0.917 80 E CB 0.525 30.333 29.700 0.181 0.000 0.965 80 E HN 0.396 nan 8.360 nan 0.000 0.433 81 M N 2.012 121.696 119.600 0.140 0.000 2.393 81 M HA 0.304 4.784 4.480 -0.000 0.000 0.316 81 M C -0.443 175.719 176.300 -0.231 0.000 1.087 81 M CA -0.831 54.415 55.300 -0.089 0.000 0.937 81 M CB 2.343 34.866 32.600 -0.129 0.000 1.668 81 M HN 0.495 nan 8.290 nan 0.000 0.438 82 K N 2.415 122.510 120.400 -0.508 0.000 2.159 82 K HA 0.682 5.002 4.320 -0.000 0.000 0.266 82 K C -1.888 174.228 176.600 -0.807 0.000 0.975 82 K CA -0.226 55.665 56.287 -0.661 0.000 0.865 82 K CB 1.005 33.204 32.500 -0.501 0.000 1.087 82 K HN 0.491 nan 8.250 nan 0.000 0.446 83 F N 1.602 121.364 119.950 -0.312 0.000 2.565 83 F HA 0.320 4.847 4.527 -0.000 0.000 0.313 83 F C 0.103 175.802 175.800 -0.168 0.000 1.091 83 F CA -0.845 57.041 58.000 -0.190 0.000 0.915 83 F CB 2.030 40.942 39.000 -0.146 0.000 1.208 83 F HN 0.477 nan 8.300 nan 0.000 0.453 84 E N 0.737 120.974 120.200 0.061 0.000 2.280 84 E HA 0.531 4.881 4.350 -0.000 0.000 0.264 84 E C -1.176 175.432 176.600 0.013 0.000 1.064 84 E CA -0.890 55.522 56.400 0.020 0.000 0.900 84 E CB 1.863 31.557 29.700 -0.010 0.000 1.123 84 E HN 0.242 nan 8.360 nan 0.000 0.418 85 V N 2.160 122.070 119.914 -0.006 0.000 2.350 85 V HA 0.027 4.147 4.120 -0.000 0.000 0.276 85 V C 1.008 177.054 176.094 -0.079 0.000 1.028 85 V CA -0.000 62.259 62.300 -0.068 0.000 0.860 85 V CB 1.024 32.807 31.823 -0.067 0.000 0.990 85 V HN 0.791 nan 8.190 nan 0.000 0.453 86 E N 3.972 124.092 120.200 -0.134 0.000 2.299 86 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 86 E C 0.438 176.970 176.600 -0.114 0.000 0.998 86 E CA 0.334 56.661 56.400 -0.121 0.000 0.851 86 E CB 0.361 29.964 29.700 -0.161 0.000 0.795 86 E HN 0.678 nan 8.360 nan 0.000 0.492 87 N N 0.114 118.724 118.700 -0.149 0.000 2.600 87 N HA 0.117 4.857 4.740 -0.000 0.000 0.272 87 N C -2.278 173.180 175.510 -0.087 0.000 1.095 87 N CA -0.531 52.469 53.050 -0.084 0.000 0.993 87 N CB 1.472 39.939 38.487 -0.034 0.000 1.603 87 N HN 0.039 nan 8.380 nan 0.000 0.526 88 L N 5.327 126.507 121.223 -0.072 0.000 2.301 88 L HA 0.641 4.981 4.340 -0.000 0.000 0.278 88 L C -1.066 175.761 176.870 -0.073 0.000 1.022 88 L CA -0.400 54.352 54.840 -0.146 0.000 0.854 88 L CB 0.259 42.189 42.059 -0.216 0.000 1.226 88 L HN 0.509 nan 8.230 nan 0.000 0.429 89 I N 6.080 126.633 120.570 -0.029 0.000 2.312 89 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 89 I C -0.384 175.775 176.117 0.070 0.000 1.008 89 I CA -0.361 60.941 61.300 0.004 0.000 1.226 89 I CB 0.867 38.827 38.000 -0.067 0.000 1.371 89 I HN 0.449 nan 8.210 nan 0.000 0.468 90 L N 4.973 126.250 121.223 0.089 0.000 2.352 90 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 90 L C 0.301 177.314 176.870 0.238 0.000 1.034 90 L CA -0.954 53.971 54.840 0.140 0.000 0.806 90 L CB 1.088 43.200 42.059 0.088 0.000 1.244 90 L HN 0.506 nan 8.230 nan 0.000 0.447 91 H N 2.681 121.813 119.070 0.103 0.000 2.767 91 H HA 0.041 4.597 4.556 -0.000 0.000 0.316 91 H C 0.481 175.905 175.328 0.160 0.000 1.059 91 H CA 0.073 56.166 56.048 0.076 0.000 1.461 91 H CB 1.407 30.994 29.762 -0.292 0.000 1.475 91 H HN 0.643 nan 8.280 nan 0.000 0.531 92 K N 3.023 123.569 120.400 0.243 0.000 2.283 92 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 92 K C -0.130 176.656 176.600 0.310 0.000 1.048 92 K CA 1.208 57.643 56.287 0.247 0.000 0.948 92 K CB 0.380 32.982 32.500 0.169 0.000 0.742 92 K HN 0.346 nan 8.250 nan 0.000 0.458 93 D N 0.524 121.235 120.400 0.519 0.000 2.325 93 D HA -0.030 4.610 4.640 -0.000 0.000 0.225 93 D C -0.340 176.076 176.300 0.193 0.000 1.096 93 D CA -0.142 54.053 54.000 0.325 0.000 0.844 93 D CB -0.396 40.599 40.800 0.326 0.000 0.925 93 D HN 0.242 nan 8.370 nan 0.000 0.513 94 Y N 2.702 123.085 120.300 0.140 0.000 2.511 94 Y HA 0.227 4.777 4.550 -0.000 0.000 0.332 94 Y C 0.321 176.260 175.900 0.065 0.000 1.177 94 Y CA -0.467 57.669 58.100 0.059 0.000 1.422 94 Y CB 0.456 38.963 38.460 0.078 0.000 1.271 94 Y HN -0.085 nan 8.280 nan 0.000 0.550 95 S N 4.058 119.236 115.700 -0.869 0.000 2.588 95 S HA 0.935 5.405 4.470 -0.000 0.000 0.269 95 S C -1.314 172.807 174.600 -0.799 0.000 1.157 95 S CA -0.579 57.157 58.200 -0.774 0.000 0.824 95 S CB 1.162 64.170 63.200 -0.319 0.000 1.126 95 S HN 1.237 nan 8.310 nan 0.000 0.464 96 A N 0.754 123.224 122.820 -0.582 0.000 2.435 96 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 96 A C 0.795 178.157 177.584 -0.370 0.000 1.147 96 A CA -0.898 50.799 52.037 -0.567 0.000 0.775 96 A CB 0.419 19.027 19.000 -0.654 0.000 1.340 96 A HN 1.199 nan 8.150 nan 0.000 0.427 97 L N 0.778 121.769 121.223 -0.386 0.000 2.095 97 L HA -0.237 4.103 4.340 -0.000 0.000 0.229 97 L C 1.793 177.975 176.870 -1.146 0.000 1.097 97 L CA 2.718 57.229 54.840 -0.548 0.000 0.813 97 L CB -0.814 41.021 42.059 -0.372 0.000 0.907 97 L HN 0.882 nan 8.230 nan 0.000 0.445 98 A N -1.910 120.163 122.820 -1.245 0.000 2.462 98 A HA 0.255 4.575 4.320 -0.000 0.000 0.243 98 A C -0.644 176.190 177.584 -1.250 0.000 1.076 98 A CA -0.040 51.026 52.037 -1.618 0.000 0.773 98 A CB -0.327 18.119 19.000 -0.922 0.000 1.010 98 A HN 0.496 nan 8.150 nan 0.000 0.493 99 H N 1.417 119.851 119.070 -1.060 0.000 2.504 99 H HA 0.425 4.981 4.556 -0.000 0.000 0.322 99 H C -0.355 174.826 175.328 -0.245 0.000 1.055 99 H CA -0.184 55.629 56.048 -0.392 0.000 1.231 99 H CB 0.676 30.412 29.762 -0.044 0.000 1.417 99 H HN 0.689 nan 8.280 nan 0.000 0.472 100 H N 2.992 122.037 119.070 -0.041 0.000 2.463 100 H HA 0.163 4.719 4.556 -0.000 0.000 0.332 100 H C 0.270 175.614 175.328 0.028 0.000 1.127 100 H CA -0.488 55.558 56.048 -0.003 0.000 1.238 100 H CB 1.114 30.819 29.762 -0.095 0.000 1.478 100 H HN 0.790 nan 8.280 nan 0.000 0.499 101 N N 1.815 120.574 118.700 0.097 0.000 2.716 101 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 101 N C -0.548 174.822 175.510 -0.233 0.000 1.033 101 N CA 0.589 53.495 53.050 -0.240 0.000 0.727 101 N CB -0.822 37.280 38.487 -0.642 0.000 0.950 101 N HN 0.621 nan 8.380 nan 0.000 0.541 102 D N 1.217 121.575 120.400 -0.071 0.000 2.508 102 D HA 0.433 5.073 4.640 -0.000 0.000 0.224 102 D C -0.051 176.108 176.300 -0.235 0.000 1.171 102 D CA 0.079 54.077 54.000 -0.003 0.000 1.006 102 D CB -0.185 40.734 40.800 0.199 0.000 1.073 102 D HN 0.465 nan 8.370 nan 0.000 0.513 103 I N 1.120 121.481 120.570 -0.347 0.000 2.722 103 I HA 0.627 4.797 4.170 -0.000 0.000 0.292 103 I C -1.837 174.131 176.117 -0.248 0.000 1.267 103 I CA -0.504 60.559 61.300 -0.395 0.000 1.036 103 I CB 1.614 39.156 38.000 -0.763 0.000 1.281 103 I HN 0.259 nan 8.210 nan 0.000 0.423 104 A N 7.282 130.095 122.820 -0.011 0.000 2.556 104 A HA 0.885 5.205 4.320 -0.000 0.000 0.294 104 A C -2.060 175.648 177.584 0.207 0.000 1.091 104 A CA -0.576 51.553 52.037 0.154 0.000 0.704 104 A CB 1.862 20.924 19.000 0.104 0.000 1.300 104 A HN 0.636 nan 8.150 nan 0.000 0.406 105 L N 0.854 122.196 121.223 0.199 0.000 2.365 105 L HA 0.619 4.959 4.340 -0.000 0.000 0.273 105 L C -1.485 175.462 176.870 0.128 0.000 1.000 105 L CA -0.651 54.305 54.840 0.193 0.000 0.819 105 L CB 1.937 44.080 42.059 0.139 0.000 1.284 105 L HN 0.586 nan 8.230 nan 0.000 0.418 106 L N 3.665 124.955 121.223 0.112 0.000 2.349 106 L HA 0.458 4.798 4.340 -0.000 0.000 0.278 106 L C -0.252 176.464 176.870 -0.256 0.000 0.996 106 L CA -0.207 54.562 54.840 -0.117 0.000 0.825 106 L CB 1.707 43.621 42.059 -0.243 0.000 1.243 106 L HN 0.390 nan 8.230 nan 0.000 0.412 107 K N 4.370 124.426 120.400 -0.574 0.000 2.227 107 K HA 0.656 4.976 4.320 -0.000 0.000 0.280 107 K C -0.731 175.531 176.600 -0.562 0.000 1.041 107 K CA -0.528 55.135 56.287 -1.039 0.000 0.905 107 K CB 0.855 32.573 32.500 -1.303 0.000 1.068 107 K HN 0.653 nan 8.250 nan 0.000 0.470 108 I N 0.602 120.851 120.570 -0.536 0.000 2.493 108 I HA 0.624 4.793 4.170 -0.000 0.000 0.298 108 I C -0.634 175.378 176.117 -0.174 0.000 0.998 108 I CA -0.914 60.177 61.300 -0.349 0.000 1.137 108 I CB 1.890 39.529 38.000 -0.602 0.000 1.310 108 I HN 0.539 nan 8.210 nan 0.000 0.445 109 R N 4.043 124.593 120.500 0.083 0.000 2.707 109 R HA 0.447 4.787 4.340 -0.000 0.000 0.272 109 R C -0.779 175.640 176.300 0.199 0.000 1.011 109 R CA -0.914 55.272 56.100 0.143 0.000 0.893 109 R CB 1.871 32.169 30.300 -0.003 0.000 1.233 109 R HN 0.997 nan 8.270 nan 0.000 0.464 110 R N 0.719 121.234 120.500 0.026 0.000 2.241 110 R HA -0.216 4.124 4.340 -0.000 0.000 0.315 110 R C -0.687 175.698 176.300 0.141 0.000 0.981 110 R CA 0.691 56.825 56.100 0.056 0.000 1.025 110 R CB -1.073 29.253 30.300 0.044 0.000 0.771 110 R HN 0.511 nan 8.270 nan 0.000 0.428 111 c N 0.415 119.078 118.600 0.105 0.000 2.590 111 c HA 0.582 5.152 4.570 -0.000 0.000 0.354 111 c C 1.134 175.338 174.090 0.189 0.000 1.622 111 c CA 0.115 56.498 56.329 0.090 0.000 2.050 111 c CB 0.661 43.159 42.510 -0.021 0.000 1.960 111 c HN 0.917 nan 8.230 nan 0.000 0.550 112 A N 1.118 123.965 122.820 0.045 0.000 2.540 112 A HA 0.305 4.625 4.320 -0.000 0.000 0.239 112 A C -0.158 177.505 177.584 0.131 0.000 1.061 112 A CA 0.471 52.585 52.037 0.128 0.000 0.758 112 A CB 0.062 19.049 19.000 -0.020 0.000 0.991 112 A HN 0.761 nan 8.150 nan 0.000 0.502 113 Q N 2.752 122.649 119.800 0.160 0.000 2.333 113 Q HA 0.393 4.733 4.340 -0.000 0.000 0.265 113 Q C -2.454 173.605 176.000 0.098 0.000 0.989 113 Q CA -1.920 53.946 55.803 0.106 0.000 0.842 113 Q CB 1.647 30.438 28.738 0.089 0.000 1.262 113 Q HN 0.605 nan 8.270 nan 0.000 0.451 114 P HA 0.099 nan 4.420 nan 0.000 0.269 114 P C -0.400 176.941 177.300 0.068 0.000 1.215 114 P CA 0.164 63.310 63.100 0.077 0.000 0.780 114 P CB 0.978 32.719 31.700 0.068 0.000 0.898 115 S N 0.205 115.945 115.700 0.067 0.000 2.656 115 S HA 0.248 4.718 4.470 -0.000 0.000 0.265 115 S C 0.982 175.612 174.600 0.049 0.000 1.132 115 S CA -0.937 57.296 58.200 0.054 0.000 0.819 115 S CB 1.049 64.282 63.200 0.054 0.000 1.119 115 S HN 0.443 nan 8.310 nan 0.000 0.476 116 R N 0.240 120.763 120.500 0.037 0.000 2.154 116 R HA -0.133 4.207 4.340 -0.000 0.000 0.248 116 R C 1.567 177.878 176.300 0.018 0.000 1.155 116 R CA 2.427 58.542 56.100 0.026 0.000 0.979 116 R CB -0.834 29.477 30.300 0.019 0.000 0.869 116 R HN 0.875 nan 8.270 nan 0.000 0.452 117 T N -3.151 111.420 114.554 0.028 0.000 3.044 117 T HA 0.335 4.685 4.350 -0.000 0.000 0.260 117 T C 0.596 175.322 174.700 0.043 0.000 1.019 117 T CA -0.381 61.731 62.100 0.021 0.000 0.921 117 T CB 0.297 69.185 68.868 0.034 0.000 1.053 117 T HN 0.045 nan 8.240 nan 0.000 0.533 118 I N 2.016 122.626 120.570 0.066 0.000 2.503 118 I HA 0.434 4.604 4.170 -0.000 0.000 0.282 118 I C -1.056 175.127 176.117 0.110 0.000 1.059 118 I CA -0.621 60.738 61.300 0.098 0.000 1.081 118 I CB 1.680 39.754 38.000 0.123 0.000 1.210 118 I HN 0.045 nan 8.210 nan 0.000 0.450 119 Q N 3.355 123.243 119.800 0.147 0.000 2.456 119 Q HA 0.513 4.853 4.340 -0.000 0.000 0.283 119 Q C -0.515 175.646 176.000 0.269 0.000 1.084 119 Q CA -0.763 55.160 55.803 0.199 0.000 0.801 119 Q CB 2.926 31.810 28.738 0.244 0.000 1.434 119 Q HN 0.683 nan 8.270 nan 0.000 0.419 120 T N -1.583 113.102 114.554 0.218 0.000 2.913 120 T HA 0.666 5.016 4.350 -0.000 0.000 0.287 120 T C 0.250 175.056 174.700 0.177 0.000 1.008 120 T CA -0.620 61.595 62.100 0.191 0.000 1.067 120 T CB 0.911 69.842 68.868 0.106 0.000 0.996 120 T HN 0.489 nan 8.240 nan 0.000 0.513 121 I N 1.283 121.878 120.570 0.041 0.000 2.577 121 I HA 0.648 4.818 4.170 -0.000 0.000 0.305 121 I C 0.255 176.274 176.117 -0.163 0.000 0.986 121 I CA -0.681 60.457 61.300 -0.271 0.000 1.189 121 I CB 1.189 38.795 38.000 -0.656 0.000 1.355 121 I HN 0.996 nan 8.210 nan 0.000 0.476 122 A N 6.960 129.668 122.820 -0.186 0.000 2.302 122 A HA 0.594 4.914 4.320 -0.000 0.000 0.285 122 A C -0.611 176.913 177.584 -0.100 0.000 1.105 122 A CA -0.562 51.412 52.037 -0.105 0.000 0.816 122 A CB 0.231 19.181 19.000 -0.084 0.000 1.067 122 A HN 0.726 nan 8.150 nan 0.000 0.489 123 L N 2.843 124.033 121.223 -0.055 0.000 2.375 123 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 123 L C -1.629 175.223 176.870 -0.031 0.000 1.107 123 L CA -1.769 53.050 54.840 -0.035 0.000 0.806 123 L CB 1.062 43.113 42.059 -0.014 0.000 1.146 123 L HN 0.582 nan 8.230 nan 0.000 0.447 124 P HA 0.102 nan 4.420 nan 0.000 0.274 124 P C -0.750 176.541 177.300 -0.016 0.000 1.246 124 P CA -0.493 62.600 63.100 -0.011 0.000 0.795 124 P CB 0.874 32.580 31.700 0.010 0.000 1.006 125 S N 0.565 116.256 115.700 -0.016 0.000 2.652 125 S HA 0.366 4.836 4.470 -0.000 0.000 0.270 125 S C 0.693 175.259 174.600 -0.057 0.000 1.243 125 S CA -0.837 57.346 58.200 -0.029 0.000 0.999 125 S CB 0.059 63.250 63.200 -0.015 0.000 0.973 125 S HN 0.375 nan 8.310 nan 0.000 0.544 126 M N 2.273 121.804 119.600 -0.115 0.000 2.286 126 M HA -0.018 4.462 4.480 -0.000 0.000 0.365 126 M C -0.485 175.694 176.300 -0.202 0.000 1.443 126 M CA 0.778 55.895 55.300 -0.305 0.000 0.951 126 M CB -0.873 31.526 32.600 -0.335 0.000 1.961 126 M HN 0.838 nan 8.290 nan 0.000 0.468 127 Y N -0.430 119.821 120.300 -0.082 0.000 4.324 127 Y HA -0.284 4.266 4.550 -0.000 0.000 0.224 127 Y C 0.245 176.158 175.900 0.022 0.000 1.113 127 Y CA 0.436 58.480 58.100 -0.094 0.000 1.887 127 Y CB -2.423 35.921 38.460 -0.193 0.000 1.602 127 Y HN 0.706 nan 8.280 nan 0.000 0.654 128 N N 2.159 120.927 118.700 0.115 0.000 2.426 128 N HA 0.293 5.033 4.740 -0.000 0.000 0.257 128 N C -1.001 174.567 175.510 0.097 0.000 1.002 128 N CA -0.198 52.909 53.050 0.095 0.000 0.942 128 N CB 0.656 39.173 38.487 0.050 0.000 1.112 128 N HN 0.163 nan 8.380 nan 0.000 0.499 129 D N 2.604 123.067 120.400 0.105 0.000 2.601 129 D HA 0.433 5.072 4.640 -0.000 0.000 0.230 129 D C -2.351 173.988 176.300 0.065 0.000 1.106 129 D CA -1.075 52.982 54.000 0.094 0.000 0.873 129 D CB 1.931 42.813 40.800 0.137 0.000 1.515 129 D HN 0.345 nan 8.370 nan 0.000 0.468 130 P HA 0.195 nan 4.420 nan 0.000 0.274 130 P C -0.420 176.902 177.300 0.037 0.000 1.237 130 P CA -0.384 62.727 63.100 0.018 0.000 0.793 130 P CB 0.686 32.381 31.700 -0.009 0.000 0.977 131 Q N 0.361 120.167 119.800 0.010 0.000 2.432 131 Q HA 0.221 4.561 4.340 -0.000 0.000 0.264 131 Q C -0.129 175.874 176.000 0.005 0.000 1.035 131 Q CA 0.086 55.898 55.803 0.014 0.000 0.908 131 Q CB -0.146 28.538 28.738 -0.090 0.000 1.280 131 Q HN 0.441 nan 8.270 nan 0.000 0.455 132 F N -0.048 119.901 119.950 -0.001 0.000 2.602 132 F HA 0.350 4.877 4.527 -0.000 0.000 0.367 132 F C 1.324 177.109 175.800 -0.025 0.000 1.126 132 F CA 0.397 58.389 58.000 -0.015 0.000 1.321 132 F CB 0.202 39.197 39.000 -0.009 0.000 1.094 132 F HN 0.635 nan 8.300 nan 0.000 0.594 133 G N 1.772 110.529 108.800 -0.072 0.000 2.234 133 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.235 133 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.235 133 G C 0.276 175.098 174.900 -0.131 0.000 0.997 133 G CA -0.047 44.955 45.100 -0.164 0.000 0.623 133 G HN 0.966 nan 8.290 nan 0.000 0.514 134 T N 2.214 116.702 114.554 -0.110 0.000 2.928 134 T HA 0.437 4.787 4.350 -0.000 0.000 0.305 134 T C 0.666 175.319 174.700 -0.077 0.000 1.035 134 T CA 0.838 62.885 62.100 -0.088 0.000 1.145 134 T CB 1.232 70.059 68.868 -0.068 0.000 0.963 134 T HN 0.292 nan 8.240 nan 0.000 0.545 135 S N 2.388 118.044 115.700 -0.072 0.000 2.474 135 S HA 0.340 4.810 4.470 -0.000 0.000 0.276 135 S C 0.123 174.684 174.600 -0.064 0.000 1.227 135 S CA -0.735 57.424 58.200 -0.068 0.000 1.050 135 S CB -0.163 63.001 63.200 -0.059 0.000 0.939 135 S HN 0.756 nan 8.310 nan 0.000 0.490 136 c N 2.883 121.437 118.600 -0.077 0.000 2.719 136 c HA 0.588 5.158 4.570 -0.000 0.000 0.327 136 c C 0.023 174.073 174.090 -0.067 0.000 1.238 136 c CA -1.021 55.261 56.329 -0.079 0.000 1.727 136 c CB 1.427 43.865 42.510 -0.119 0.000 2.256 136 c HN 0.750 nan 8.230 nan 0.000 0.489 137 E N 1.280 121.454 120.200 -0.042 0.000 2.199 137 E HA 0.669 5.019 4.350 -0.000 0.000 0.269 137 E C -1.060 175.542 176.600 0.004 0.000 0.899 137 E CA -0.230 56.164 56.400 -0.010 0.000 0.772 137 E CB 1.800 31.520 29.700 0.032 0.000 1.155 137 E HN 0.633 nan 8.360 nan 0.000 0.408 138 I N -1.304 119.269 120.570 0.006 0.000 2.740 138 I HA 0.683 4.853 4.170 -0.000 0.000 0.303 138 I C -0.495 175.633 176.117 0.018 0.000 1.044 138 I CA -0.619 60.708 61.300 0.046 0.000 1.064 138 I CB 2.377 40.426 38.000 0.082 0.000 1.249 138 I HN 0.208 nan 8.210 nan 0.000 0.433 139 T N 2.572 117.142 114.554 0.027 0.000 2.933 139 T HA 0.828 5.178 4.350 -0.000 0.000 0.305 139 T C -0.336 174.253 174.700 -0.184 0.000 1.092 139 T CA -0.574 61.443 62.100 -0.138 0.000 1.008 139 T CB 1.934 70.687 68.868 -0.191 0.000 1.102 139 T HN 1.267 nan 8.240 nan 0.000 0.469 140 G N 0.424 108.986 108.800 -0.396 0.000 2.322 140 G HA2 0.450 4.410 3.960 -0.000 0.000 0.295 140 G HA3 0.450 4.410 3.960 -0.000 0.000 0.295 140 G C -1.273 173.392 174.900 -0.393 0.000 1.369 140 G CA -0.713 44.186 45.100 -0.335 0.000 0.821 140 G HN 0.502 nan 8.290 nan 0.000 0.536 141 F N 1.721 121.630 119.950 -0.068 0.000 2.645 141 F HA 0.393 4.920 4.527 -0.000 0.000 0.300 141 F C 1.795 177.600 175.800 0.008 0.000 1.115 141 F CA 0.036 57.948 58.000 -0.148 0.000 1.355 141 F CB 0.495 39.192 39.000 -0.505 0.000 1.026 141 F HN 0.602 nan 8.300 nan 0.000 0.536 142 G N 0.460 109.396 108.800 0.227 0.000 2.667 142 G HA2 0.124 4.084 3.960 -0.000 0.000 0.250 142 G HA3 0.124 4.084 3.960 -0.000 0.000 0.250 142 G C -0.006 175.037 174.900 0.237 0.000 1.212 142 G CA -0.667 44.605 45.100 0.288 0.000 0.874 142 G HN 0.135 nan 8.290 nan 0.000 0.561 143 K N -0.009 120.500 120.400 0.183 0.000 2.414 143 K HA 0.040 4.360 4.320 -0.000 0.000 0.272 143 K C 1.115 177.718 176.600 0.006 0.000 0.993 143 K CA 0.171 56.462 56.287 0.006 0.000 0.964 143 K CB 1.058 33.488 32.500 -0.116 0.000 0.925 143 K HN 0.598 nan 8.250 nan 0.000 0.487 144 E N 1.312 121.501 120.200 -0.018 0.000 2.358 144 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 144 E C 0.010 176.596 176.600 -0.023 0.000 1.010 144 E CA 0.659 57.041 56.400 -0.030 0.000 0.856 144 E CB 0.300 29.980 29.700 -0.033 0.000 0.795 144 E HN 0.286 nan 8.360 nan 0.000 0.504 145 Q N -0.982 118.805 119.800 -0.021 0.000 2.352 145 Q HA 0.091 4.431 4.340 -0.000 0.000 0.270 145 Q C 0.145 176.136 176.000 -0.015 0.000 1.006 145 Q CA -0.241 55.555 55.803 -0.012 0.000 0.880 145 Q CB 1.707 30.439 28.738 -0.010 0.000 1.392 145 Q HN 0.014 nan 8.270 nan 0.000 0.401 146 S N -0.125 115.574 115.700 -0.001 0.000 2.474 146 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 146 S C 1.249 175.846 174.600 -0.005 0.000 0.997 146 S CA 1.467 59.668 58.200 0.001 0.000 0.949 146 S CB -0.334 62.876 63.200 0.016 0.000 0.766 146 S HN 0.780 nan 8.310 nan 0.000 0.517 147 T N -1.843 112.709 114.554 -0.004 0.000 3.107 147 T HA 0.192 4.542 4.350 -0.000 0.000 0.249 147 T C -0.022 174.680 174.700 0.003 0.000 1.096 147 T CA -0.374 61.728 62.100 0.004 0.000 1.012 147 T CB -0.347 68.526 68.868 0.009 0.000 0.977 147 T HN 0.099 nan 8.240 nan 0.000 0.527 148 D N 0.891 121.277 120.400 -0.024 0.000 2.399 148 D HA 0.159 4.799 4.640 -0.000 0.000 0.241 148 D C 0.344 176.614 176.300 -0.049 0.000 1.133 148 D CA -0.347 53.633 54.000 -0.034 0.000 0.890 148 D CB 0.722 41.475 40.800 -0.078 0.000 1.201 148 D HN 0.256 nan 8.370 nan 0.000 0.432 149 Y N 1.502 121.731 120.300 -0.118 0.000 2.389 149 Y HA 0.202 4.752 4.550 -0.000 0.000 0.292 149 Y C 0.524 176.294 175.900 -0.218 0.000 1.117 149 Y CA 0.353 58.372 58.100 -0.134 0.000 1.195 149 Y CB 0.346 38.772 38.460 -0.057 0.000 1.076 149 Y HN 0.246 nan 8.280 nan 0.000 0.548 150 L N 1.167 122.269 121.223 -0.202 0.000 2.418 150 L HA 0.125 4.465 4.340 -0.000 0.000 0.265 150 L C -1.036 175.621 176.870 -0.354 0.000 1.143 150 L CA -0.496 54.209 54.840 -0.225 0.000 0.809 150 L CB 0.423 42.488 42.059 0.010 0.000 1.124 150 L HN 0.080 nan 8.230 nan 0.000 0.456 151 Y N 1.273 121.523 120.300 -0.083 0.000 2.387 151 Y HA 0.350 4.900 4.550 -0.000 0.000 0.330 151 Y C -1.750 174.161 175.900 0.019 0.000 1.133 151 Y CA -2.364 55.715 58.100 -0.035 0.000 1.152 151 Y CB 0.526 38.941 38.460 -0.074 0.000 1.215 151 Y HN 0.393 nan 8.280 nan 0.000 0.466 152 P HA 0.021 nan 4.420 nan 0.000 0.271 152 P C 0.151 177.591 177.300 0.234 0.000 1.216 152 P CA -0.041 63.208 63.100 0.248 0.000 0.776 152 P CB 1.254 33.144 31.700 0.318 0.000 0.881 153 E N 0.701 120.997 120.200 0.159 0.000 2.204 153 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 153 E C 0.769 177.481 176.600 0.186 0.000 0.989 153 E CA 1.116 57.569 56.400 0.089 0.000 0.824 153 E CB 0.206 29.918 29.700 0.020 0.000 0.756 153 E HN 0.553 nan 8.360 nan 0.000 0.477 154 Q N 0.230 120.177 119.800 0.245 0.000 2.309 154 Q HA 0.306 4.646 4.340 -0.000 0.000 0.264 154 Q C -0.869 175.297 176.000 0.277 0.000 1.008 154 Q CA -0.751 55.204 55.803 0.253 0.000 0.853 154 Q CB 1.287 30.044 28.738 0.031 0.000 1.314 154 Q HN -0.040 nan 8.270 nan 0.000 0.448 155 L N 3.002 124.204 121.223 -0.034 0.000 2.514 155 L HA 0.148 4.488 4.340 -0.000 0.000 0.280 155 L C -0.843 175.890 176.870 -0.229 0.000 1.223 155 L CA 1.294 55.813 54.840 -0.534 0.000 0.864 155 L CB 0.214 41.854 42.059 -0.697 0.000 1.118 155 L HN 0.677 nan 8.230 nan 0.000 0.494 156 K N 4.765 124.965 120.400 -0.334 0.000 2.328 156 K HA 0.717 5.037 4.320 -0.000 0.000 0.246 156 K C -0.994 175.453 176.600 -0.255 0.000 0.955 156 K CA -0.919 55.213 56.287 -0.259 0.000 0.817 156 K CB 2.233 34.567 32.500 -0.277 0.000 1.208 156 K HN 0.635 nan 8.250 nan 0.000 0.432 157 M N -1.042 118.443 119.600 -0.192 0.000 2.531 157 M HA 0.540 5.020 4.480 -0.000 0.000 0.286 157 M C -1.001 175.236 176.300 -0.106 0.000 1.232 157 M CA -0.142 55.076 55.300 -0.137 0.000 0.877 157 M CB 2.406 34.938 32.600 -0.114 0.000 1.726 157 M HN 0.434 nan 8.290 nan 0.000 0.463 158 T N 1.005 115.517 114.554 -0.071 0.000 2.816 158 T HA 0.789 5.139 4.350 -0.000 0.000 0.299 158 T C -1.705 172.969 174.700 -0.042 0.000 1.230 158 T CA -0.578 61.487 62.100 -0.059 0.000 1.007 158 T CB 1.733 70.566 68.868 -0.058 0.000 1.289 158 T HN 0.701 nan 8.240 nan 0.000 0.508 159 V N 3.388 123.275 119.914 -0.045 0.000 2.427 159 V HA 0.706 4.826 4.120 -0.000 0.000 0.286 159 V C 0.108 176.168 176.094 -0.058 0.000 1.034 159 V CA -0.373 61.898 62.300 -0.049 0.000 0.893 159 V CB 1.176 32.971 31.823 -0.048 0.000 0.982 159 V HN 0.765 nan 8.190 nan 0.000 0.452 160 V N 2.417 122.289 119.914 -0.069 0.000 3.040 160 V HA 0.700 4.820 4.120 -0.000 0.000 0.312 160 V C -0.672 175.364 176.094 -0.097 0.000 1.115 160 V CA -1.181 61.069 62.300 -0.083 0.000 0.998 160 V CB 2.115 33.899 31.823 -0.065 0.000 1.042 160 V HN 0.748 nan 8.190 nan 0.000 0.433 161 K N 2.181 122.520 120.400 -0.103 0.000 2.159 161 K HA 0.603 4.923 4.320 -0.000 0.000 0.266 161 K C -1.208 175.350 176.600 -0.069 0.000 0.975 161 K CA -0.873 55.361 56.287 -0.089 0.000 0.865 161 K CB 1.843 34.289 32.500 -0.090 0.000 1.087 161 K HN 0.475 nan 8.250 nan 0.000 0.446 162 L N 3.254 124.447 121.223 -0.050 0.000 2.456 162 L HA 0.211 4.550 4.340 -0.000 0.000 0.272 162 L C -0.025 176.878 176.870 0.055 0.000 1.189 162 L CA 0.584 55.416 54.840 -0.014 0.000 0.846 162 L CB 0.063 42.124 42.059 0.003 0.000 1.111 162 L HN 0.492 nan 8.230 nan 0.000 0.475 163 I N 1.586 122.181 120.570 0.042 0.000 2.545 163 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 163 I C 0.081 176.180 176.117 -0.029 0.000 1.040 163 I CA -0.591 60.736 61.300 0.046 0.000 1.068 163 I CB 2.085 40.105 38.000 0.033 0.000 1.251 163 I HN 0.686 nan 8.210 nan 0.000 0.424 164 S N 2.687 118.333 115.700 -0.089 0.000 2.576 164 S HA 0.056 4.526 4.470 -0.000 0.000 0.272 164 S C 0.867 175.373 174.600 -0.157 0.000 1.352 164 S CA -0.058 58.041 58.200 -0.168 0.000 1.021 164 S CB 0.530 63.470 63.200 -0.434 0.000 0.887 164 S HN 0.629 nan 8.310 nan 0.000 0.542 165 H N 1.107 120.126 119.070 -0.083 0.000 2.423 165 H HA 0.033 4.588 4.556 -0.000 0.000 0.297 165 H C 2.337 177.622 175.328 -0.073 0.000 1.075 165 H CA 1.698 57.717 56.048 -0.048 0.000 1.342 165 H CB 0.086 29.834 29.762 -0.023 0.000 1.395 165 H HN 0.454 nan 8.280 nan 0.000 0.530 166 R N 0.467 120.961 120.500 -0.010 0.000 2.073 166 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 166 R C 2.121 178.338 176.300 -0.139 0.000 1.134 166 R CA 1.308 57.369 56.100 -0.066 0.000 0.952 166 R CB -0.343 29.897 30.300 -0.100 0.000 0.850 166 R HN 0.535 nan 8.270 nan 0.000 0.433 167 E N 0.079 120.143 120.200 -0.227 0.000 2.107 167 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 167 E C 1.929 178.184 176.600 -0.575 0.000 0.982 167 E CA 0.824 56.984 56.400 -0.400 0.000 0.809 167 E CB 0.003 29.481 29.700 -0.371 0.000 0.756 167 E HN 0.223 nan 8.360 nan 0.000 0.459 168 c N 0.954 119.387 118.600 -0.277 0.000 2.450 168 c HA 0.011 4.581 4.570 -0.000 0.000 0.279 168 c C 1.413 175.539 174.090 0.060 0.000 1.335 168 c CA 0.301 56.591 56.329 -0.065 0.000 1.749 168 c CB -0.663 41.851 42.510 0.007 0.000 1.963 168 c HN 0.356 nan 8.230 nan 0.000 0.501 169 Q N 1.159 120.973 119.800 0.024 0.000 3.026 169 Q HA 0.046 4.385 4.340 -0.000 0.000 0.258 169 Q C 1.055 177.089 176.000 0.057 0.000 1.388 169 Q CA -0.122 55.735 55.803 0.091 0.000 1.000 169 Q CB -0.117 28.680 28.738 0.097 0.000 1.634 169 Q HN 0.817 nan 8.270 nan 0.000 0.571 170 H N -1.096 118.030 119.070 0.093 0.000 2.829 170 H HA -0.334 4.222 4.556 -0.000 0.000 0.302 170 H C -0.203 175.108 175.328 -0.029 0.000 0.955 170 H CA 1.726 57.793 56.048 0.032 0.000 1.088 170 H CB -0.908 28.865 29.762 0.018 0.000 1.330 170 H HN 0.544 nan 8.280 nan 0.000 0.433 171 Y N -0.413 119.646 120.300 -0.402 0.000 2.362 171 Y HA 0.112 4.662 4.550 -0.000 0.000 0.258 171 Y C 1.841 177.462 175.900 -0.464 0.000 1.048 171 Y CA 1.349 59.167 58.100 -0.470 0.000 1.070 171 Y CB -0.332 37.928 38.460 -0.335 0.000 1.028 171 Y HN 0.130 nan 8.280 nan 0.000 0.475 172 Y N -1.198 119.222 120.300 0.200 0.000 2.590 172 Y HA 0.374 4.924 4.550 -0.000 0.000 0.263 172 Y C 1.177 177.167 175.900 0.151 0.000 1.069 172 Y CA -0.143 58.067 58.100 0.183 0.000 1.242 172 Y CB 0.572 39.183 38.460 0.251 0.000 1.357 172 Y HN 0.372 nan 8.280 nan 0.000 0.556 173 G N 1.307 110.259 108.800 0.253 0.000 2.574 173 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.286 173 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.286 173 G C 1.217 176.225 174.900 0.180 0.000 1.212 173 G CA 0.782 45.989 45.100 0.178 0.000 0.979 173 G HN 0.692 nan 8.290 nan 0.000 0.557 174 S N 0.246 116.030 115.700 0.140 0.000 2.650 174 S HA 0.194 4.664 4.470 -0.000 0.000 0.219 174 S C 1.505 176.194 174.600 0.148 0.000 0.960 174 S CA 1.314 59.591 58.200 0.128 0.000 0.925 174 S CB 0.375 63.627 63.200 0.088 0.000 0.775 174 S HN 0.548 nan 8.310 nan 0.000 0.525 175 E N 1.515 121.819 120.200 0.173 0.000 2.204 175 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 175 E C 0.951 177.671 176.600 0.199 0.000 0.989 175 E CA 0.705 57.187 56.400 0.136 0.000 0.824 175 E CB -0.008 29.753 29.700 0.101 0.000 0.756 175 E HN 0.709 nan 8.360 nan 0.000 0.477 176 V N 0.651 120.723 119.914 0.262 0.000 2.383 176 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 176 V C 0.329 176.573 176.094 0.250 0.000 1.036 176 V CA -0.653 61.801 62.300 0.257 0.000 0.889 176 V CB 1.035 32.966 31.823 0.180 0.000 0.985 176 V HN 0.023 nan 8.190 nan 0.000 0.459 177 T N 1.044 115.745 114.554 0.246 0.000 2.884 177 T HA 0.372 4.722 4.350 -0.000 0.000 0.277 177 T C 1.315 176.122 174.700 0.178 0.000 0.976 177 T CA 0.203 62.428 62.100 0.207 0.000 0.956 177 T CB 1.165 70.163 68.868 0.216 0.000 1.113 177 T HN 1.033 nan 8.240 nan 0.000 0.554 178 T N -2.107 112.436 114.554 -0.019 0.000 3.072 178 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 178 T C 1.309 175.877 174.700 -0.219 0.000 1.127 178 T CA 0.471 62.401 62.100 -0.284 0.000 1.107 178 T CB -0.421 68.307 68.868 -0.233 0.000 0.910 178 T HN 0.650 nan 8.240 nan 0.000 0.513 179 K N 0.235 120.623 120.400 -0.019 0.000 2.487 179 K HA 0.312 4.632 4.320 -0.000 0.000 0.192 179 K C 0.356 177.068 176.600 0.186 0.000 1.027 179 K CA 0.226 56.532 56.287 0.032 0.000 1.054 179 K CB -0.043 32.551 32.500 0.158 0.000 0.824 179 K HN 0.468 nan 8.250 nan 0.000 0.510 180 M N 0.389 120.104 119.600 0.192 0.000 2.761 180 M HA 0.458 4.938 4.480 -0.000 0.000 0.305 180 M C -1.009 175.393 176.300 0.169 0.000 1.235 180 M CA -0.867 54.542 55.300 0.182 0.000 0.850 180 M CB 2.165 34.856 32.600 0.153 0.000 1.744 180 M HN -0.112 nan 8.290 nan 0.000 0.480 181 L N 0.423 121.682 121.223 0.060 0.000 2.431 181 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 181 L C -1.695 175.175 176.870 -0.001 0.000 0.978 181 L CA -0.626 54.206 54.840 -0.013 0.000 0.822 181 L CB 2.070 44.160 42.059 0.053 0.000 1.310 181 L HN 0.804 nan 8.230 nan 0.000 0.409 182 c N 3.291 121.839 118.600 -0.086 0.000 2.355 182 c HA 0.934 5.504 4.570 -0.000 0.000 0.332 182 c C 0.325 174.445 174.090 0.050 0.000 1.255 182 c CA -0.489 55.849 56.329 0.014 0.000 1.792 182 c CB 0.791 43.300 42.510 -0.002 0.000 2.300 182 c HN 0.834 nan 8.230 nan 0.000 0.515 183 A N 1.801 124.705 122.820 0.140 0.000 2.486 183 A HA 1.004 5.324 4.320 -0.000 0.000 0.300 183 A C -0.461 177.179 177.584 0.093 0.000 1.048 183 A CA 0.290 52.355 52.037 0.046 0.000 0.696 183 A CB 1.398 20.321 19.000 -0.129 0.000 1.278 183 A HN 1.615 nan 8.150 nan 0.000 0.405 184 A N 0.169 122.975 122.820 -0.024 0.000 5.168 184 A HA 0.603 4.923 4.320 -0.000 0.000 0.202 184 A C 0.172 177.611 177.584 -0.241 0.000 0.857 184 A CA 0.257 52.234 52.037 -0.101 0.000 0.757 184 A CB -0.619 18.279 19.000 -0.171 0.000 1.957 184 A HN 0.963 nan 8.150 nan 0.000 0.959 185 Q N -0.991 118.625 119.800 -0.307 0.000 2.145 185 Q HA -0.321 4.018 4.340 -0.000 0.000 0.232 185 Q C -0.636 175.399 176.000 0.058 0.000 0.939 185 Q CA 1.743 57.496 55.803 -0.084 0.000 1.016 185 Q CB -1.179 27.550 28.738 -0.014 0.000 1.449 185 Q HN 0.631 nan 8.270 nan 0.000 0.595 186 W N -1.935 119.361 121.300 -0.006 0.000 4.973 186 W HA -0.316 4.344 4.660 0.000 0.000 0.350 186 W C 0.835 177.345 176.519 -0.015 0.000 1.280 186 W CA 0.837 58.173 57.345 -0.016 0.000 0.854 186 W CB -1.720 27.720 29.460 -0.033 0.000 2.367 186 W HN 0.144 nan 8.180 nan 0.000 1.511 187 K N -0.727 119.733 120.400 0.099 0.000 2.404 187 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 187 K C 0.617 177.237 176.600 0.033 0.000 1.023 187 K CA 0.628 56.952 56.287 0.062 0.000 1.094 187 K CB 0.776 33.292 32.500 0.027 0.000 0.841 187 K HN 0.021 nan 8.250 nan 0.000 0.523 188 T N 0.457 115.030 114.554 0.032 0.000 3.032 188 T HA 0.276 4.626 4.350 -0.000 0.000 0.312 188 T C -2.069 172.652 174.700 0.036 0.000 1.078 188 T CA -0.672 61.434 62.100 0.011 0.000 1.028 188 T CB 1.705 70.559 68.868 -0.024 0.000 1.091 188 T HN 0.024 nan 8.240 nan 0.000 0.457 189 D N 0.740 121.166 120.400 0.043 0.000 2.742 189 D HA 0.388 5.028 4.640 -0.000 0.000 0.262 189 D C -0.441 175.901 176.300 0.070 0.000 1.240 189 D CA -0.234 53.812 54.000 0.077 0.000 0.752 189 D CB 1.634 42.491 40.800 0.096 0.000 1.290 189 D HN 0.552 nan 8.370 nan 0.000 0.420 190 S N -0.318 115.441 115.700 0.100 0.000 2.645 190 S HA 0.733 5.203 4.470 -0.000 0.000 0.266 190 S C 0.195 174.827 174.600 0.055 0.000 1.258 190 S CA -0.460 57.789 58.200 0.082 0.000 0.990 190 S CB 1.463 64.728 63.200 0.108 0.000 0.967 190 S HN 0.689 nan 8.310 nan 0.000 0.556 191 c N -0.438 118.200 118.600 0.063 0.000 3.316 191 c HA 0.520 5.090 4.570 -0.000 0.000 0.360 191 c C -1.322 172.828 174.090 0.100 0.000 1.560 191 c CA -0.520 55.850 56.329 0.067 0.000 1.229 191 c CB 0.909 43.455 42.510 0.060 0.000 1.823 191 c HN 0.991 nan 8.230 nan 0.000 0.440 192 Q N 0.630 120.496 119.800 0.110 0.000 2.286 192 Q HA 0.419 4.759 4.340 -0.000 0.000 0.290 192 Q C 0.969 177.138 176.000 0.282 0.000 1.049 192 Q CA 2.143 58.042 55.803 0.160 0.000 0.923 192 Q CB 0.254 29.076 28.738 0.140 0.000 1.183 192 Q HN 1.490 nan 8.270 nan 0.000 0.383 193 G N 2.687 111.644 108.800 0.263 0.000 2.213 193 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 193 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 193 G C 0.495 175.567 174.900 0.287 0.000 0.991 193 G CA 0.158 45.432 45.100 0.291 0.000 0.629 193 G HN 0.633 nan 8.290 nan 0.000 0.517 194 D N 1.007 121.534 120.400 0.211 0.000 2.354 194 D HA 0.406 5.046 4.640 -0.000 0.000 0.209 194 D C 1.767 178.158 176.300 0.151 0.000 1.015 194 D CA 0.850 54.969 54.000 0.199 0.000 0.867 194 D CB 0.110 40.998 40.800 0.146 0.000 0.933 194 D HN 0.828 nan 8.370 nan 0.000 0.520 195 A N -0.111 122.756 122.820 0.079 0.000 2.520 195 A HA 0.402 4.722 4.320 -0.000 0.000 0.235 195 A C 1.627 179.174 177.584 -0.062 0.000 1.065 195 A CA 0.924 52.958 52.037 -0.006 0.000 0.764 195 A CB 0.064 19.036 19.000 -0.046 0.000 1.002 195 A HN 0.350 nan 8.150 nan 0.000 0.502 196 G N 1.004 109.762 108.800 -0.070 0.000 2.284 196 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.247 196 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.247 196 G C 1.060 175.990 174.900 0.051 0.000 1.012 196 G CA 0.638 45.704 45.100 -0.056 0.000 0.618 196 G HN 2.016 nan 8.290 nan 0.000 0.521 197 G N 0.813 109.699 108.800 0.144 0.000 2.616 197 G HA2 0.597 4.557 3.960 -0.000 0.000 0.268 197 G HA3 0.597 4.557 3.960 -0.000 0.000 0.268 197 G C -2.270 172.787 174.900 0.261 0.000 1.213 197 G CA -0.254 45.014 45.100 0.281 0.000 0.926 197 G HN 0.371 nan 8.290 nan 0.000 0.523 198 P HA 0.314 nan 4.420 nan 0.000 0.292 198 P C -0.932 176.468 177.300 0.167 0.000 1.283 198 P CA -0.699 62.540 63.100 0.231 0.000 0.835 198 P CB 1.816 33.700 31.700 0.307 0.000 1.017 199 L N 4.715 125.972 121.223 0.057 0.000 2.276 199 L HA 0.386 4.726 4.340 -0.000 0.000 0.286 199 L C -1.033 175.788 176.870 -0.082 0.000 1.024 199 L CA -0.485 54.297 54.840 -0.096 0.000 0.826 199 L CB 0.885 42.725 42.059 -0.366 0.000 1.211 199 L HN 0.051 nan 8.230 nan 0.000 0.422 200 V N 4.841 124.723 119.914 -0.052 0.000 2.370 200 V HA 0.517 4.637 4.120 -0.000 0.000 0.283 200 V C -0.272 175.780 176.094 -0.070 0.000 1.023 200 V CA -0.409 61.850 62.300 -0.069 0.000 0.857 200 V CB 1.178 32.998 31.823 -0.005 0.000 0.985 200 V HN 0.911 nan 8.190 nan 0.000 0.443 201 c N 2.501 121.049 118.600 -0.087 0.000 2.707 201 c HA 0.616 5.186 4.570 -0.000 0.000 0.313 201 c C 0.645 174.697 174.090 -0.064 0.000 1.209 201 c CA -0.821 55.467 56.329 -0.068 0.000 1.635 201 c CB 1.862 44.333 42.510 -0.065 0.000 2.206 201 c HN 0.799 nan 8.230 nan 0.000 0.485 202 S N 1.110 116.783 115.700 -0.046 0.000 2.481 202 S HA 0.558 5.027 4.470 -0.000 0.000 0.276 202 S C -0.874 173.705 174.600 -0.035 0.000 1.247 202 S CA -0.126 58.051 58.200 -0.038 0.000 1.053 202 S CB -0.198 62.986 63.200 -0.026 0.000 0.925 202 S HN 0.552 nan 8.310 nan 0.000 0.491 203 L N 5.348 126.550 121.223 -0.035 0.000 2.491 203 L HA 0.423 4.763 4.340 -0.000 0.000 0.267 203 L C -0.090 176.768 176.870 -0.020 0.000 0.971 203 L CA 0.434 55.259 54.840 -0.025 0.000 0.857 203 L CB 1.198 43.243 42.059 -0.024 0.000 1.226 203 L HN 0.910 nan 8.230 nan 0.000 0.408 204 Q N 3.889 123.681 119.800 -0.014 0.000 2.439 204 Q HA -0.196 4.144 4.340 -0.000 0.000 0.325 204 Q C 1.082 177.075 176.000 -0.011 0.000 1.372 204 Q CA 1.077 56.873 55.803 -0.010 0.000 0.909 204 Q CB -1.397 27.337 28.738 -0.007 0.000 1.167 204 Q HN 1.301 nan 8.270 nan 0.000 0.418 205 G N -0.524 108.269 108.800 -0.012 0.000 2.168 205 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.257 205 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.257 205 G C -0.096 174.797 174.900 -0.012 0.000 0.997 205 G CA 0.638 45.732 45.100 -0.009 0.000 0.708 205 G HN 0.309 nan 8.290 nan 0.000 0.520 206 R N -0.868 119.619 120.500 -0.023 0.000 2.686 206 R HA 0.618 4.958 4.340 -0.000 0.000 0.286 206 R C 0.499 176.762 176.300 -0.061 0.000 0.969 206 R CA -0.903 55.176 56.100 -0.035 0.000 0.898 206 R CB 0.826 31.103 30.300 -0.039 0.000 1.183 206 R HN 0.148 nan 8.270 nan 0.000 0.456 207 M N 2.659 122.210 119.600 -0.081 0.000 2.364 207 M HA 0.093 4.573 4.480 -0.000 0.000 0.342 207 M C -0.579 175.578 176.300 -0.238 0.000 1.601 207 M CA 0.922 56.127 55.300 -0.157 0.000 1.156 207 M CB 0.219 32.701 32.600 -0.196 0.000 1.912 207 M HN 0.580 nan 8.290 nan 0.000 0.460 208 T N 4.232 118.662 114.554 -0.206 0.000 2.841 208 T HA 0.390 4.740 4.350 -0.000 0.000 0.283 208 T C -0.397 174.188 174.700 -0.191 0.000 1.000 208 T CA -0.687 61.306 62.100 -0.177 0.000 0.977 208 T CB 1.912 70.721 68.868 -0.097 0.000 0.979 208 T HN 0.496 nan 8.240 nan 0.000 0.446 209 L N 3.704 124.818 121.223 -0.181 0.000 2.462 209 L HA 0.276 4.616 4.340 -0.000 0.000 0.283 209 L C 1.269 178.106 176.870 -0.055 0.000 1.166 209 L CA 0.823 55.585 54.840 -0.130 0.000 0.964 209 L CB -0.373 41.621 42.059 -0.107 0.000 1.294 209 L HN 0.746 nan 8.230 nan 0.000 0.449 210 T N 2.344 116.865 114.554 -0.055 0.000 2.976 210 T HA 0.296 4.646 4.350 -0.000 0.000 0.257 210 T C 0.623 175.326 174.700 0.006 0.000 1.051 210 T CA 0.749 62.835 62.100 -0.023 0.000 1.141 210 T CB 0.134 68.972 68.868 -0.049 0.000 0.881 210 T HN 0.669 nan 8.240 nan 0.000 0.461 211 G N -0.060 108.730 108.800 -0.015 0.000 2.672 211 G HA2 0.678 4.638 3.960 -0.000 0.000 0.292 211 G HA3 0.678 4.638 3.960 -0.000 0.000 0.292 211 G C -1.711 173.261 174.900 0.120 0.000 1.375 211 G CA -0.772 44.361 45.100 0.054 0.000 0.890 211 G HN 0.261 nan 8.290 nan 0.000 0.476 212 I N 0.922 121.602 120.570 0.183 0.000 2.389 212 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 212 I C 0.131 176.377 176.117 0.215 0.000 0.999 212 I CA -0.976 60.424 61.300 0.167 0.000 1.129 212 I CB 2.192 40.221 38.000 0.048 0.000 1.288 212 I HN 0.137 nan 8.210 nan 0.000 0.444 213 V N 5.418 125.471 119.914 0.233 0.000 2.539 213 V HA -0.069 4.051 4.120 -0.000 0.000 0.300 213 V C 0.838 176.870 176.094 -0.103 0.000 1.019 213 V CA 0.816 63.096 62.300 -0.033 0.000 1.160 213 V CB 0.588 32.447 31.823 0.060 0.000 0.901 213 V HN 0.984 nan 8.190 nan 0.000 0.481 214 S N 5.032 120.585 115.700 -0.245 0.000 3.414 214 S HA 0.380 4.850 4.470 -0.000 0.000 0.193 214 S C -0.068 174.531 174.600 -0.002 0.000 0.825 214 S CA -0.008 58.179 58.200 -0.023 0.000 0.837 214 S CB 0.582 63.810 63.200 0.047 0.000 0.940 214 S HN 0.881 nan 8.310 nan 0.000 0.639 215 W N 0.298 121.432 121.300 -0.277 0.000 3.018 215 W HA 0.689 5.349 4.660 -0.000 0.000 0.352 215 W C -0.521 175.872 176.519 -0.211 0.000 1.230 215 W CA -0.611 56.585 57.345 -0.249 0.000 1.162 215 W CB 0.468 29.813 29.460 -0.192 0.000 1.483 215 W HN 0.646 nan 8.180 nan 0.000 0.584 216 G N 0.798 109.716 108.800 0.196 0.000 2.489 216 G HA2 0.437 4.397 3.960 -0.000 0.000 0.291 216 G HA3 0.437 4.397 3.960 -0.000 0.000 0.291 216 G C -2.133 172.969 174.900 0.337 0.000 1.487 216 G CA -1.272 43.900 45.100 0.121 0.000 0.795 216 G HN 0.732 nan 8.290 nan 0.000 0.513 220 c N 0.860 119.488 118.600 0.048 0.000 2.295 220 c HA 0.744 5.314 4.570 -0.000 0.000 0.331 220 c C 1.199 175.325 174.090 0.061 0.000 1.280 220 c CA 0.668 57.030 56.329 0.055 0.000 1.746 220 c CB -0.078 42.459 42.510 0.045 0.000 2.328 220 c HN 2.414 nan 8.230 nan 0.000 0.521 221 A N 3.426 126.303 122.820 0.096 0.000 2.734 221 A HA -0.144 4.176 4.320 -0.000 0.000 0.296 221 A C 0.235 177.888 177.584 0.115 0.000 1.474 221 A CA 0.863 52.984 52.037 0.140 0.000 0.735 221 A CB -1.928 17.136 19.000 0.106 0.000 1.062 221 A HN 0.863 nan 8.150 nan 0.000 0.463 222 L N -0.691 120.564 121.223 0.052 0.000 2.615 222 L HA 0.261 4.601 4.340 -0.000 0.000 0.206 222 L C 1.395 177.995 176.870 -0.450 0.000 1.581 222 L CA -0.041 54.723 54.840 -0.128 0.000 3.015 222 L CB -0.341 41.637 42.059 -0.135 0.000 2.814 222 L HN 0.494 nan 8.230 nan 0.000 0.914 223 D N 1.315 120.326 120.400 -2.315 0.000 3.171 223 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 223 D C -0.164 175.332 176.300 -1.340 0.000 1.181 223 D CA 1.198 54.119 54.000 -1.798 0.000 0.695 223 D CB -0.625 39.410 40.800 -1.276 0.000 1.020 223 D HN 0.218 nan 8.370 nan 0.000 0.396 224 K N 0.146 120.014 120.400 -0.886 0.000 2.624 224 K HA 0.325 4.645 4.320 -0.000 0.000 0.200 224 K C -2.567 174.088 176.600 0.092 0.000 1.036 224 K CA -1.590 54.411 56.287 -0.477 0.000 1.029 224 K CB 1.831 34.143 32.500 -0.314 0.000 1.317 224 K HN -0.020 nan 8.250 nan 0.000 0.555 225 P HA -0.003 nan 4.420 nan 0.000 0.271 225 P C 0.536 177.968 177.300 0.221 0.000 1.233 225 P CA -0.103 63.228 63.100 0.386 0.000 0.789 225 P CB 0.612 32.534 31.700 0.370 0.000 0.951 226 G N 0.042 108.927 108.800 0.141 0.000 2.491 226 G HA2 0.406 4.366 3.960 -0.000 0.000 0.242 226 G HA3 0.406 4.366 3.960 -0.000 0.000 0.242 226 G C -0.809 173.917 174.900 -0.290 0.000 1.266 226 G CA -0.201 44.846 45.100 -0.090 0.000 0.844 226 G HN 0.330 nan 8.290 nan 0.000 0.571 227 V N 2.030 121.453 119.914 -0.818 0.000 2.495 227 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 227 V C -1.062 174.493 176.094 -0.897 0.000 1.031 227 V CA -0.735 61.023 62.300 -0.902 0.000 0.871 227 V CB 1.215 31.966 31.823 -1.786 0.000 0.988 227 V HN 0.648 nan 8.190 nan 0.000 0.432 228 Y N 0.577 120.708 120.300 -0.281 0.000 2.462 228 Y HA 0.468 5.018 4.550 0.000 0.000 0.346 228 Y C 0.801 176.664 175.900 -0.062 0.000 0.976 228 Y CA -0.901 57.120 58.100 -0.131 0.000 1.044 228 Y CB 1.894 40.305 38.460 -0.081 0.000 1.230 228 Y HN 0.566 nan 8.280 nan 0.000 0.455 229 T N 3.376 117.984 114.554 0.090 0.000 2.829 229 T HA 0.045 4.395 4.350 -0.000 0.000 0.293 229 T C 0.330 175.112 174.700 0.137 0.000 0.970 229 T CA -0.215 61.921 62.100 0.060 0.000 1.168 229 T CB -0.067 68.730 68.868 -0.118 0.000 0.911 229 T HN 0.418 nan 8.240 nan 0.000 0.535 230 R N 3.821 124.456 120.500 0.225 0.000 2.309 230 R HA 0.178 4.518 4.340 -0.000 0.000 0.331 230 R C 0.987 177.501 176.300 0.356 0.000 1.116 230 R CA -0.287 55.943 56.100 0.217 0.000 0.970 230 R CB -0.075 30.276 30.300 0.085 0.000 1.024 230 R HN 0.533 nan 8.270 nan 0.000 0.472 231 V N 2.716 122.778 119.914 0.247 0.000 2.407 231 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 231 V C 2.134 178.396 176.094 0.279 0.000 1.055 231 V CA 2.198 64.654 62.300 0.260 0.000 1.049 231 V CB -0.345 31.555 31.823 0.128 0.000 0.662 231 V HN 0.886 nan 8.190 nan 0.000 0.455 232 S N -0.533 115.301 115.700 0.224 0.000 2.537 232 S HA -0.191 4.279 4.470 -0.000 0.000 0.240 232 S C 1.419 176.033 174.600 0.023 0.000 0.981 232 S CA 1.197 59.474 58.200 0.128 0.000 0.948 232 S CB -0.575 62.711 63.200 0.142 0.000 0.759 232 S HN 0.736 nan 8.310 nan 0.000 0.531 233 H N -0.724 118.320 119.070 -0.043 0.000 2.520 233 H HA 0.437 4.993 4.556 -0.000 0.000 0.284 233 H C -0.198 174.821 175.328 -0.515 0.000 1.037 233 H CA -0.459 55.424 56.048 -0.275 0.000 1.168 233 H CB -0.038 29.596 29.762 -0.213 0.000 1.497 233 H HN 0.527 nan 8.280 nan 0.000 0.547 234 F N -1.175 118.820 119.950 0.075 0.000 2.825 234 F HA 0.191 4.718 4.527 -0.000 0.000 0.322 234 F C 1.226 177.123 175.800 0.161 0.000 1.127 234 F CA -0.017 58.065 58.000 0.136 0.000 1.164 234 F CB 0.407 39.481 39.000 0.123 0.000 1.101 234 F HN 0.017 nan 8.300 nan 0.000 0.529 235 L N 0.863 122.169 121.223 0.138 0.000 2.083 235 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 235 L C -0.532 176.387 176.870 0.081 0.000 1.083 235 L CA 1.507 56.396 54.840 0.082 0.000 0.752 235 L CB -1.447 40.591 42.059 -0.034 0.000 0.899 235 L HN 0.024 nan 8.230 nan 0.000 0.433 236 P HA -0.209 nan 4.420 nan 0.000 0.217 236 P C 1.179 178.560 177.300 0.136 0.000 1.150 236 P CA 1.197 64.336 63.100 0.066 0.000 0.832 236 P CB -0.087 31.648 31.700 0.058 0.000 0.787 237 W N 0.474 121.838 121.300 0.106 0.000 2.354 237 W HA -0.164 4.496 4.660 -0.000 0.000 0.315 237 W C 2.036 178.657 176.519 0.170 0.000 1.206 237 W CA 1.430 58.897 57.345 0.203 0.000 1.290 237 W CB -0.878 28.786 29.460 0.339 0.000 1.152 237 W HN -0.219 nan 8.180 nan 0.000 0.489 238 I N 0.514 121.279 120.570 0.325 0.000 2.127 238 I HA -0.360 3.809 4.170 -0.000 0.000 0.241 238 I C 2.668 178.666 176.117 -0.199 0.000 1.075 238 I CA 1.782 63.105 61.300 0.037 0.000 1.334 238 I CB -0.707 37.378 38.000 0.141 0.000 1.040 238 I HN -0.059 nan 8.210 nan 0.000 0.405 239 R N 0.475 120.904 120.500 -0.119 0.000 2.096 239 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 239 R C 2.572 178.726 176.300 -0.243 0.000 1.127 239 R CA 1.875 57.874 56.100 -0.169 0.000 0.968 239 R CB -0.500 29.740 30.300 -0.100 0.000 0.861 239 R HN 0.516 nan 8.270 nan 0.000 0.440 240 S N -0.323 115.214 115.700 -0.271 0.000 2.387 240 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 240 S C 1.612 175.897 174.600 -0.525 0.000 1.026 240 S CA 0.978 58.956 58.200 -0.369 0.000 0.972 240 S CB -0.344 62.625 63.200 -0.385 0.000 0.814 240 S HN 0.427 nan 8.310 nan 0.000 0.477 241 H N 1.657 120.384 119.070 -0.573 0.000 2.529 241 H HA 0.109 4.665 4.556 -0.000 0.000 0.277 241 H C 2.255 177.111 175.328 -0.786 0.000 0.999 241 H CA 1.485 57.122 56.048 -0.685 0.000 1.256 241 H CB -0.090 29.047 29.762 -1.042 0.000 1.402 241 H HN 0.696 nan 8.280 nan 0.000 0.566 242 T N -1.850 112.246 114.554 -0.763 0.000 3.118 242 T HA -0.015 4.335 4.350 -0.000 0.000 0.260 242 T C 1.717 176.121 174.700 -0.492 0.000 1.139 242 T CA 0.437 61.862 62.100 -1.125 0.000 1.085 242 T CB 0.137 68.388 68.868 -1.029 0.000 0.934 242 T HN 0.036 nan 8.240 nan 0.000 0.518 243 K N 0.713 120.934 120.400 -0.298 0.000 2.155 243 K HA 0.283 4.603 4.320 -0.000 0.000 0.203 243 K C 0.788 177.378 176.600 -0.017 0.000 1.052 243 K CA 0.780 56.995 56.287 -0.121 0.000 0.948 243 K CB 0.117 32.534 32.500 -0.138 0.000 0.728 243 K HN 0.465 nan 8.250 nan 0.000 0.448 244 E N 0.000 120.177 120.200 -0.039 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.472 56.400 0.119 0.000 0.976 244 E CB 0.000 29.745 29.700 0.075 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440