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 3ig6_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTICLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRGXcALDKP GVYTRVSHFL PWIRSHT 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 0.000 176.071 176.117 -0.076 0.000 1.063 16 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 16 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 17 I N 4.608 125.149 120.570 -0.049 0.000 2.396 17 I HA 0.557 4.677 4.170 -0.082 0.000 0.292 17 I C 1.169 177.253 176.117 -0.055 0.000 0.999 17 I CA 0.723 61.995 61.300 -0.048 0.000 1.310 17 I CB 0.667 38.658 38.000 -0.015 0.000 1.404 17 I HN 0.916 nan 8.210 nan 0.000 0.496 18 G N 4.588 113.343 108.800 -0.075 0.000 2.569 18 G HA2 0.138 4.048 3.960 -0.082 0.000 0.259 18 G HA3 0.138 4.048 3.960 -0.082 0.000 0.259 18 G C 0.306 175.129 174.900 -0.129 0.000 1.263 18 G CA 0.140 45.188 45.100 -0.087 0.000 0.928 18 G HN 1.687 nan 8.290 nan 0.000 0.572 19 G N -1.699 107.030 108.800 -0.118 0.000 2.877 19 G HA2 0.322 4.233 3.960 -0.082 0.000 0.279 19 G HA3 0.322 4.233 3.960 -0.082 0.000 0.279 19 G C -0.402 174.369 174.900 -0.215 0.000 1.431 19 G CA 1.210 46.226 45.100 -0.140 0.000 0.883 19 G HN 1.739 nan 8.290 nan 0.000 0.547 20 E N -1.276 118.795 120.200 -0.215 0.000 2.336 20 E HA 0.665 4.966 4.350 -0.082 0.000 0.267 20 E C -0.146 176.300 176.600 -0.256 0.000 0.906 20 E CA -0.807 55.436 56.400 -0.262 0.000 0.781 20 E CB 1.003 30.628 29.700 -0.126 0.000 1.261 20 E HN 0.462 nan 8.360 nan 0.000 0.436 21 F N 0.700 120.611 119.950 -0.065 0.000 2.563 21 F HA 0.269 4.788 4.527 -0.014 0.000 0.363 21 F C 1.162 176.910 175.800 -0.087 0.000 1.123 21 F CA 0.679 58.632 58.000 -0.078 0.000 1.307 21 F CB 0.762 39.731 39.000 -0.051 0.000 1.115 21 F HN 0.212 nan 8.300 nan 0.000 0.592 22 T N 0.720 115.326 114.554 0.087 0.000 2.838 22 T HA 0.587 4.888 4.350 -0.082 0.000 0.292 22 T C -0.559 174.120 174.700 -0.036 0.000 1.113 22 T CA -0.520 61.572 62.100 -0.013 0.000 1.008 22 T CB 1.540 70.356 68.868 -0.088 0.000 1.259 22 T HN 0.748 nan 8.240 nan 0.000 0.520 23 T N -0.066 114.453 114.554 -0.058 0.000 2.940 23 T HA 0.527 4.828 4.350 -0.082 0.000 0.288 23 T C 1.106 175.750 174.700 -0.093 0.000 1.045 23 T CA -0.699 61.367 62.100 -0.056 0.000 1.018 23 T CB 1.174 70.023 68.868 -0.031 0.000 1.151 23 T HN 0.385 nan 8.240 nan 0.000 0.529 24 I N 0.741 121.274 120.570 -0.060 0.000 2.493 24 I HA 0.029 4.149 4.170 -0.082 0.000 0.254 24 I C 2.124 178.170 176.117 -0.118 0.000 1.160 24 I CA 1.313 62.569 61.300 -0.072 0.000 1.445 24 I CB -0.762 37.256 38.000 0.031 0.000 1.086 24 I HN 0.813 nan 8.210 nan 0.000 0.433 25 E N 0.706 120.859 120.200 -0.078 0.000 2.130 25 E HA -0.218 4.083 4.350 -0.082 0.000 0.196 25 E C 1.712 178.235 176.600 -0.128 0.000 0.998 25 E CA 1.535 57.887 56.400 -0.079 0.000 0.806 25 E CB -0.309 29.367 29.700 -0.041 0.000 0.738 25 E HN 0.571 nan 8.360 nan 0.000 0.459 26 N N -0.017 118.595 118.700 -0.145 0.000 2.422 26 N HA -0.038 4.653 4.740 -0.082 0.000 0.181 26 N C 0.032 175.359 175.510 -0.306 0.000 1.080 26 N CA 0.511 53.467 53.050 -0.155 0.000 0.893 26 N CB 0.498 38.925 38.487 -0.099 0.000 0.973 26 N HN 0.167 nan 8.380 nan 0.000 0.456 27 Q N 0.095 119.622 119.800 -0.455 0.000 2.563 27 Q HA 0.228 4.518 4.340 -0.082 0.000 0.367 27 Q C -2.111 173.269 176.000 -1.033 0.000 0.845 27 Q CA -1.137 54.168 55.803 -0.829 0.000 1.077 27 Q CB 1.274 29.742 28.738 -0.451 0.000 1.409 27 Q HN 0.205 nan 8.270 nan 0.000 0.396 28 P HA -0.103 nan 4.420 nan 0.000 0.234 28 P C 0.587 177.768 177.300 -0.198 0.000 1.167 28 P CA 0.750 63.608 63.100 -0.403 0.000 0.763 28 P CB -0.222 31.359 31.700 -0.198 0.000 0.835 29 W N -1.994 119.389 121.300 0.139 0.000 3.139 29 W HA 0.315 4.925 4.660 -0.084 0.000 0.260 29 W C 0.516 177.129 176.519 0.157 0.000 1.312 29 W CA -1.033 56.386 57.345 0.124 0.000 1.606 29 W CB -1.599 27.922 29.460 0.101 0.000 1.118 29 W HN -0.256 nan 8.180 nan 0.000 0.675 30 F N 2.905 122.821 119.950 -0.056 0.000 2.484 30 F HA 0.476 4.958 4.527 -0.073 0.000 0.360 30 F C 0.299 176.196 175.800 0.162 0.000 1.101 30 F CA -0.739 57.322 58.000 0.102 0.000 1.251 30 F CB 0.603 39.593 39.000 -0.017 0.000 1.132 30 F HN -0.032 nan 8.300 nan 0.000 0.570 31 A N 5.197 127.617 122.820 -0.667 0.000 2.331 31 A HA 0.805 5.076 4.320 -0.082 0.000 0.320 31 A C -1.093 176.164 177.584 -0.544 0.000 1.138 31 A CA -0.412 51.406 52.037 -0.364 0.000 0.790 31 A CB 0.832 19.743 19.000 -0.148 0.000 1.206 31 A HN 1.123 nan 8.150 nan 0.000 0.470 32 A N 2.842 125.695 122.820 0.055 0.000 2.260 32 A HA 0.690 4.960 4.320 -0.082 0.000 0.314 32 A C -0.470 177.299 177.584 0.308 0.000 1.257 32 A CA -0.306 51.951 52.037 0.367 0.000 0.871 32 A CB -0.042 19.438 19.000 0.800 0.000 1.166 32 A HN 0.728 nan 8.150 nan 0.000 0.522 33 I N 2.802 123.351 120.570 -0.035 0.000 2.362 33 I HA 0.412 4.532 4.170 -0.082 0.000 0.289 33 I C -0.949 175.064 176.117 -0.173 0.000 0.994 33 I CA -0.351 60.962 61.300 0.021 0.000 1.158 33 I CB 1.085 39.092 38.000 0.013 0.000 1.315 33 I HN 0.677 nan 8.210 nan 0.000 0.451 34 Y N 4.490 124.875 120.300 0.142 0.000 2.598 34 Y HA 0.595 5.096 4.550 -0.082 0.000 0.340 34 Y C 0.092 176.080 175.900 0.147 0.000 1.038 34 Y CA -1.015 57.161 58.100 0.127 0.000 1.100 34 Y CB 1.715 40.295 38.460 0.199 0.000 1.281 34 Y HN 0.397 nan 8.280 nan 0.000 0.488 35 R N 1.688 122.313 120.500 0.209 0.000 2.514 35 R HA 0.457 4.747 4.340 -0.082 0.000 0.301 35 R C -0.867 175.433 176.300 -0.001 0.000 0.962 35 R CA -0.802 55.277 56.100 -0.034 0.000 0.882 35 R CB 1.242 31.448 30.300 -0.156 0.000 1.143 35 R HN 0.798 nan 8.270 nan 0.000 0.452 36 R N 1.290 121.752 120.500 -0.063 0.000 2.441 36 R HA 0.093 4.383 4.340 -0.082 0.000 0.284 36 R C 0.074 176.347 176.300 -0.045 0.000 1.070 36 R CA 0.136 56.217 56.100 -0.032 0.000 1.047 36 R CB 1.111 31.389 30.300 -0.037 0.000 1.016 36 R HN 0.987 nan 8.270 nan 0.000 0.477 37 S N 0.066 115.759 115.700 -0.011 0.000 3.626 37 S HA -0.177 4.244 4.470 -0.082 0.000 0.710 37 S C 0.068 174.670 174.600 0.004 0.000 1.285 37 S CA 0.217 58.414 58.200 -0.006 0.000 0.824 37 S CB -0.557 62.642 63.200 -0.002 0.000 0.812 37 S HN 0.591 nan 8.310 nan 0.000 0.364 38 V N -1.720 118.206 119.914 0.020 0.000 3.102 38 V HA 0.992 5.063 4.120 -0.082 0.000 0.312 38 V C -0.010 176.161 176.094 0.128 0.000 1.135 38 V CA -0.305 62.036 62.300 0.069 0.000 1.022 38 V CB 1.901 33.762 31.823 0.062 0.000 1.056 38 V HN 1.776 nan 8.190 nan 0.000 0.436 39 T N -0.197 114.463 114.554 0.177 0.000 2.861 39 T HA 0.585 4.885 4.350 -0.082 0.000 0.287 39 T C -0.850 174.001 174.700 0.252 0.000 1.003 39 T CA -0.404 61.800 62.100 0.173 0.000 0.977 39 T CB 1.321 70.228 68.868 0.066 0.000 0.996 39 T HN 1.026 nan 8.240 nan 0.000 0.448 40 Y N 2.858 123.181 120.300 0.038 0.000 2.597 40 Y HA 0.349 4.853 4.550 -0.076 0.000 0.336 40 Y C 0.715 176.558 175.900 -0.096 0.000 1.216 40 Y CA 0.151 58.114 58.100 -0.227 0.000 1.463 40 Y CB 0.536 38.807 38.460 -0.314 0.000 1.303 40 Y HN 0.564 nan 8.280 nan 0.000 0.576 41 V N 2.997 122.507 119.914 -0.673 0.000 2.784 41 V HA 0.113 4.184 4.120 -0.082 0.000 0.231 41 V C 0.113 175.873 176.094 -0.557 0.000 1.128 41 V CA 0.523 62.574 62.300 -0.416 0.000 1.178 41 V CB 0.424 32.119 31.823 -0.214 0.000 0.943 41 V HN 0.835 nan 8.190 nan 0.000 0.500 42 c N -1.535 116.565 118.600 -0.833 0.000 3.295 42 c HA 0.685 5.205 4.570 -0.082 0.000 0.341 42 c C 0.505 174.443 174.090 -0.252 0.000 1.418 42 c CA -0.628 55.450 56.329 -0.418 0.000 1.240 42 c CB 0.924 43.200 42.510 -0.389 0.000 1.562 42 c HN 0.603 nan 8.230 nan 0.000 0.457 43 G N -0.278 108.583 108.800 0.103 0.000 2.547 43 G HA2 0.728 4.639 3.960 -0.082 0.000 0.291 43 G HA3 0.728 4.639 3.960 -0.082 0.000 0.291 43 G C -0.184 174.691 174.900 -0.042 0.000 1.211 43 G CA 0.364 45.543 45.100 0.132 0.000 0.950 43 G HN 1.451 nan 8.290 nan 0.000 0.504 44 G N -1.828 106.850 108.800 -0.204 0.000 2.550 44 G HA2 0.553 4.463 3.960 -0.082 0.000 0.293 44 G HA3 0.553 4.463 3.960 -0.082 0.000 0.293 44 G C -1.357 173.504 174.900 -0.066 0.000 1.402 44 G CA -0.313 44.742 45.100 -0.076 0.000 0.784 44 G HN 0.919 nan 8.290 nan 0.000 0.482 45 S N -0.784 114.947 115.700 0.053 0.000 2.547 45 S HA 0.503 4.923 4.470 -0.082 0.000 0.281 45 S C -1.006 173.667 174.600 0.121 0.000 1.118 45 S CA -0.511 57.779 58.200 0.151 0.000 0.947 45 S CB 1.823 65.136 63.200 0.188 0.000 1.053 45 S HN 0.775 nan 8.310 nan 0.000 0.482 46 L N 4.668 125.986 121.223 0.157 0.000 2.369 46 L HA 0.433 4.724 4.340 -0.082 0.000 0.279 46 L C 0.621 177.566 176.870 0.126 0.000 1.108 46 L CA 0.233 55.141 54.840 0.113 0.000 0.852 46 L CB -0.026 42.095 42.059 0.103 0.000 1.169 46 L HN 0.824 nan 8.230 nan 0.000 0.452 47 I N 0.990 121.624 120.570 0.108 0.000 4.070 47 I HA 0.362 4.482 4.170 -0.082 0.000 0.328 47 I C 0.385 176.558 176.117 0.092 0.000 1.298 47 I CA 0.198 61.549 61.300 0.085 0.000 1.173 47 I CB 0.096 38.136 38.000 0.067 0.000 1.051 47 I HN 0.597 nan 8.210 nan 0.000 0.409 48 S N -0.566 115.210 115.700 0.126 0.000 2.615 48 S HA 0.534 4.954 4.470 -0.082 0.000 0.269 48 S C -2.491 172.163 174.600 0.090 0.000 1.161 48 S CA -0.906 57.369 58.200 0.125 0.000 0.817 48 S CB 1.406 64.719 63.200 0.189 0.000 1.131 48 S HN -0.234 nan 8.310 nan 0.000 0.467 49 P HA 0.011 nan 4.420 nan 0.000 0.217 49 P C 0.741 177.995 177.300 -0.077 0.000 1.148 49 P CA 1.266 64.371 63.100 0.008 0.000 0.828 49 P CB -0.149 31.567 31.700 0.027 0.000 0.783 50 c N -4.953 113.597 118.600 -0.084 0.000 3.038 50 c HA 0.267 4.788 4.570 -0.082 0.000 0.279 50 c C 0.275 174.057 174.090 -0.513 0.000 1.276 50 c CA -0.612 55.527 56.329 -0.317 0.000 1.697 50 c CB -1.466 40.810 42.510 -0.389 0.000 2.032 50 c HN 0.199 nan 8.230 nan 0.000 0.636 51 W N 0.105 121.343 121.300 -0.104 0.000 2.683 51 W HA 0.614 5.224 4.660 -0.084 0.000 0.329 51 W C -0.809 175.656 176.519 -0.090 0.000 1.037 51 W CA -0.495 56.793 57.345 -0.094 0.000 1.232 51 W CB 1.124 30.545 29.460 -0.064 0.000 1.390 51 W HN -0.325 nan 8.180 nan 0.000 0.465 52 V N 5.364 125.365 119.914 0.144 0.000 2.513 52 V HA 0.471 4.542 4.120 -0.082 0.000 0.299 52 V C -0.376 175.792 176.094 0.123 0.000 1.035 52 V CA -1.097 61.248 62.300 0.077 0.000 0.889 52 V CB 1.757 33.565 31.823 -0.024 0.000 0.988 52 V HN 0.499 nan 8.190 nan 0.000 0.440 53 I N 3.349 123.982 120.570 0.105 0.000 2.493 53 I HA 0.703 4.824 4.170 -0.082 0.000 0.298 53 I C 0.161 176.327 176.117 0.082 0.000 0.998 53 I CA 0.580 61.944 61.300 0.107 0.000 1.137 53 I CB 1.896 39.960 38.000 0.106 0.000 1.310 53 I HN 0.781 nan 8.210 nan 0.000 0.445 54 S N 4.450 120.200 115.700 0.084 0.000 3.341 54 S HA 0.850 5.271 4.470 -0.082 0.000 0.326 54 S C -1.443 173.188 174.600 0.051 0.000 1.178 54 S CA -0.184 58.068 58.200 0.087 0.000 1.002 54 S CB 1.240 64.544 63.200 0.174 0.000 1.385 54 S HN 0.774 nan 8.310 nan 0.000 0.710 55 A N 0.765 123.595 122.820 0.016 0.000 2.342 55 A HA 0.618 4.888 4.320 -0.082 0.000 0.323 55 A C 0.738 178.265 177.584 -0.094 0.000 1.125 55 A CA -0.224 51.760 52.037 -0.088 0.000 0.785 55 A CB 0.882 19.770 19.000 -0.186 0.000 1.221 55 A HN 0.701 nan 8.150 nan 0.000 0.463 56 T N 0.978 115.466 114.554 -0.110 0.000 2.788 56 T HA -0.153 4.148 4.350 -0.082 0.000 0.268 56 T C 1.689 176.165 174.700 -0.372 0.000 1.044 56 T CA 2.033 64.042 62.100 -0.151 0.000 1.139 56 T CB -0.464 68.239 68.868 -0.275 0.000 0.867 56 T HN 0.881 nan 8.240 nan 0.000 0.454 57 H N -0.558 118.176 119.070 -0.559 0.000 2.545 57 H HA 0.019 4.524 4.556 -0.084 0.000 0.282 57 H C 1.815 176.896 175.328 -0.410 0.000 1.020 57 H CA 0.809 56.505 56.048 -0.587 0.000 1.243 57 H CB -0.870 28.446 29.762 -0.743 0.000 1.377 57 H HN 0.358 nan 8.280 nan 0.000 0.581 58 c N 0.648 118.700 118.600 -0.915 0.000 2.456 58 c HA 0.111 4.632 4.570 -0.082 0.000 0.279 58 c C 0.605 174.115 174.090 -0.967 0.000 1.427 58 c CA 0.122 55.822 56.329 -1.049 0.000 1.778 58 c CB -1.257 40.375 42.510 -1.463 0.000 1.842 58 c HN 0.350 nan 8.230 nan 0.000 0.531 59 F N 0.219 120.025 119.950 -0.239 0.000 2.639 59 F HA 0.562 5.041 4.527 -0.080 0.000 0.339 59 F C -1.574 174.180 175.800 -0.077 0.000 1.071 59 F CA -1.539 56.365 58.000 -0.159 0.000 0.994 59 F CB 0.280 39.094 39.000 -0.311 0.000 1.341 59 F HN -0.208 nan 8.300 nan 0.000 0.498 60 P HA 0.264 nan 4.420 nan 0.000 0.411 60 P C -0.664 176.735 177.300 0.166 0.000 1.293 60 P CA -0.055 63.146 63.100 0.169 0.000 1.635 60 P CB 1.207 32.965 31.700 0.097 0.000 1.656 61 K N 0.852 121.376 120.400 0.207 0.000 2.583 61 K HA 0.145 4.416 4.320 -0.082 0.000 0.266 61 K C 0.795 177.531 176.600 0.226 0.000 1.037 61 K CA -0.326 56.051 56.287 0.151 0.000 0.996 61 K CB 0.238 32.791 32.500 0.088 0.000 1.307 61 K HN -0.325 nan 8.250 nan 0.000 0.502 62 E N 0.092 120.346 120.200 0.090 0.000 3.909 62 E HA -0.286 4.015 4.350 -0.082 0.000 0.255 62 E C 0.522 177.126 176.600 0.007 0.000 0.691 62 E CA 2.148 58.572 56.400 0.039 0.000 1.031 62 E CB -0.837 28.871 29.700 0.014 0.000 1.563 62 E HN 0.511 nan 8.360 nan 0.000 0.416 63 D N -1.255 119.120 120.400 -0.042 0.000 2.349 63 D HA 0.013 4.603 4.640 -0.082 0.000 0.215 63 D C 0.014 176.113 176.300 -0.335 0.000 1.016 63 D CA 0.589 54.444 54.000 -0.241 0.000 0.870 63 D CB 0.092 40.643 40.800 -0.415 0.000 0.917 63 D HN 0.292 nan 8.370 nan 0.000 0.524 64 Y N 0.314 120.642 120.300 0.046 0.000 2.420 64 Y HA 0.438 4.938 4.550 -0.084 0.000 0.334 64 Y C 0.593 176.525 175.900 0.053 0.000 1.094 64 Y CA -1.216 56.929 58.100 0.075 0.000 1.126 64 Y CB 1.609 40.122 38.460 0.088 0.000 1.217 64 Y HN -0.223 nan 8.280 nan 0.000 0.462 65 I N -0.583 120.134 120.570 0.244 0.000 2.689 65 I HA 0.871 4.992 4.170 -0.082 0.000 0.299 65 I C -1.663 174.576 176.117 0.204 0.000 1.059 65 I CA -1.165 60.215 61.300 0.134 0.000 1.055 65 I CB 2.124 40.129 38.000 0.007 0.000 1.243 65 I HN 0.271 nan 8.210 nan 0.000 0.425 66 V N 4.933 124.918 119.914 0.119 0.000 2.540 66 V HA 0.439 4.509 4.120 -0.082 0.000 0.302 66 V C -1.073 175.118 176.094 0.161 0.000 1.035 66 V CA -0.422 61.995 62.300 0.194 0.000 0.873 66 V CB 1.602 33.498 31.823 0.121 0.000 0.992 66 V HN 0.590 nan 8.190 nan 0.000 0.428 67 Y N 4.537 125.046 120.300 0.347 0.000 2.360 67 Y HA 0.687 5.189 4.550 -0.080 0.000 0.337 67 Y C 0.125 176.209 175.900 0.307 0.000 1.039 67 Y CA -0.497 57.803 58.100 0.334 0.000 1.109 67 Y CB 1.606 40.261 38.460 0.324 0.000 1.201 67 Y HN 0.419 nan 8.280 nan 0.000 0.458 68 L N 1.313 122.828 121.223 0.487 0.000 2.319 68 L HA 0.631 4.922 4.340 -0.082 0.000 0.267 68 L C 0.824 177.889 176.870 0.325 0.000 1.011 68 L CA -0.901 54.150 54.840 0.352 0.000 0.818 68 L CB 1.852 44.092 42.059 0.302 0.000 1.316 68 L HN 0.893 nan 8.230 nan 0.000 0.432 69 G N 1.239 110.186 108.800 0.246 0.000 2.198 69 G HA2 -0.299 3.611 3.960 -0.082 0.000 0.260 69 G HA3 -0.299 3.611 3.960 -0.082 0.000 0.260 69 G C 0.044 175.062 174.900 0.197 0.000 1.025 69 G CA 0.341 45.554 45.100 0.188 0.000 0.769 69 G HN 0.618 nan 8.290 nan 0.000 0.507 70 R N -0.218 120.444 120.500 0.271 0.000 2.295 70 R HA 0.656 4.947 4.340 -0.082 0.000 0.324 70 R C 1.177 177.665 176.300 0.313 0.000 0.968 70 R CA 0.057 56.315 56.100 0.265 0.000 0.837 70 R CB 0.880 31.365 30.300 0.308 0.000 1.133 70 R HN 0.031 nan 8.270 nan 0.000 0.450 71 S N 3.201 119.031 115.700 0.217 0.000 2.503 71 S HA 0.258 4.678 4.470 -0.082 0.000 0.215 71 S C 0.079 174.868 174.600 0.314 0.000 1.003 71 S CA 0.078 58.392 58.200 0.190 0.000 0.910 71 S CB 0.264 63.509 63.200 0.075 0.000 0.790 71 S HN 0.528 nan 8.310 nan 0.000 0.514 72 R N 0.234 120.900 120.500 0.276 0.000 2.744 72 R HA 0.386 4.676 4.340 -0.082 0.000 0.279 72 R C 0.039 176.265 176.300 -0.123 0.000 0.977 72 R CA -0.649 55.551 56.100 0.166 0.000 0.906 72 R CB 1.321 31.638 30.300 0.027 0.000 1.197 72 R HN 0.017 nan 8.270 nan 0.000 0.463 73 L N 1.773 122.765 121.223 -0.387 0.000 2.072 73 L HA 0.021 4.312 4.340 -0.082 0.000 0.205 73 L C 0.477 177.194 176.870 -0.255 0.000 1.079 73 L CA 2.156 56.574 54.840 -0.704 0.000 0.752 73 L CB -0.097 41.536 42.059 -0.709 0.000 0.906 73 L HN 0.662 nan 8.230 nan 0.000 0.436 74 N N -1.556 117.039 118.700 -0.175 0.000 2.238 74 N HA 0.179 4.869 4.740 -0.082 0.000 0.235 74 N C -0.791 174.647 175.510 -0.120 0.000 1.209 74 N CA 0.280 53.256 53.050 -0.124 0.000 0.879 74 N CB 0.647 39.085 38.487 -0.081 0.000 1.136 74 N HN 0.317 nan 8.380 nan 0.000 0.517 75 S N -1.200 114.423 115.700 -0.128 0.000 2.697 75 S HA 0.420 4.841 4.470 -0.082 0.000 0.289 75 S C -1.028 173.502 174.600 -0.117 0.000 1.149 75 S CA -1.040 57.097 58.200 -0.105 0.000 0.850 75 S CB 1.501 64.659 63.200 -0.071 0.000 1.151 75 S HN 0.041 nan 8.310 nan 0.000 0.491 76 N N 0.024 118.671 118.700 -0.088 0.000 2.524 76 N HA 0.479 5.170 4.740 -0.082 0.000 0.283 76 N C -0.983 174.505 175.510 -0.036 0.000 1.142 76 N CA -0.258 52.748 53.050 -0.074 0.000 0.984 76 N CB 1.008 39.467 38.487 -0.046 0.000 1.155 76 N HN 0.548 nan 8.380 nan 0.000 0.467 77 T N 1.899 116.446 114.554 -0.012 0.000 2.829 77 T HA 0.181 4.481 4.350 -0.082 0.000 0.280 77 T C -0.547 174.169 174.700 0.027 0.000 0.999 77 T CA -0.710 61.400 62.100 0.016 0.000 0.983 77 T CB 1.379 70.274 68.868 0.045 0.000 0.968 77 T HN 0.329 nan 8.240 nan 0.000 0.446 78 Q N 1.304 121.116 119.800 0.021 0.000 2.247 78 Q HA 0.416 4.707 4.340 -0.082 0.000 0.288 78 Q C 1.370 177.392 176.000 0.037 0.000 1.079 78 Q CA 1.363 57.180 55.803 0.023 0.000 0.932 78 Q CB -0.198 28.549 28.738 0.015 0.000 1.133 78 Q HN 1.085 nan 8.270 nan 0.000 0.377 79 G N 1.294 110.119 108.800 0.042 0.000 2.175 79 G HA2 -0.294 3.616 3.960 -0.082 0.000 0.244 79 G HA3 -0.294 3.616 3.960 -0.082 0.000 0.244 79 G C -0.020 174.931 174.900 0.084 0.000 0.982 79 G CA 0.125 45.258 45.100 0.055 0.000 0.641 79 G HN 0.720 nan 8.290 nan 0.000 0.527 80 E N 0.381 120.641 120.200 0.101 0.000 2.404 80 E HA 0.547 4.848 4.350 -0.082 0.000 0.261 80 E C 0.204 176.897 176.600 0.156 0.000 1.074 80 E CA -0.212 56.287 56.400 0.166 0.000 0.917 80 E CB 0.583 30.396 29.700 0.189 0.000 0.965 80 E HN 0.364 nan 8.360 nan 0.000 0.433 81 M N 2.011 121.734 119.600 0.204 0.000 2.326 81 M HA 0.290 4.721 4.480 -0.082 0.000 0.306 81 M C -0.519 175.738 176.300 -0.070 0.000 1.054 81 M CA -0.791 54.523 55.300 0.023 0.000 0.922 81 M CB 2.362 35.004 32.600 0.070 0.000 1.632 81 M HN 0.515 nan 8.290 nan 0.000 0.436 82 K N 2.731 122.883 120.400 -0.414 0.000 2.159 82 K HA 0.715 4.986 4.320 -0.082 0.000 0.266 82 K C -1.867 174.293 176.600 -0.733 0.000 0.975 82 K CA -0.238 55.696 56.287 -0.589 0.000 0.865 82 K CB 1.141 33.295 32.500 -0.577 0.000 1.087 82 K HN 0.494 nan 8.250 nan 0.000 0.446 83 F N 1.445 121.245 119.950 -0.251 0.000 2.588 83 F HA 0.345 4.822 4.527 -0.083 0.000 0.314 83 F C 0.201 175.920 175.800 -0.134 0.000 1.069 83 F CA -1.018 56.891 58.000 -0.151 0.000 0.931 83 F CB 1.717 40.651 39.000 -0.109 0.000 1.260 83 F HN 0.390 nan 8.300 nan 0.000 0.465 84 E N 0.677 120.926 120.200 0.081 0.000 2.254 84 E HA 0.481 4.782 4.350 -0.082 0.000 0.261 84 E C -0.957 175.662 176.600 0.030 0.000 1.051 84 E CA -0.761 55.661 56.400 0.035 0.000 0.902 84 E CB 1.952 31.651 29.700 -0.002 0.000 1.168 84 E HN 0.222 nan 8.360 nan 0.000 0.423 85 V N 2.076 121.996 119.914 0.010 0.000 2.333 85 V HA 0.085 4.156 4.120 -0.082 0.000 0.274 85 V C 1.240 177.295 176.094 -0.064 0.000 1.028 85 V CA -0.169 62.103 62.300 -0.046 0.000 0.851 85 V CB 0.922 32.721 31.823 -0.040 0.000 1.000 85 V HN 0.603 nan 8.190 nan 0.000 0.456 86 E N 3.328 123.458 120.200 -0.117 0.000 2.158 86 E HA 0.007 4.308 4.350 -0.082 0.000 0.191 86 E C 0.690 177.229 176.600 -0.102 0.000 0.982 86 E CA 0.600 56.933 56.400 -0.111 0.000 0.823 86 E CB 0.342 29.947 29.700 -0.157 0.000 0.766 86 E HN 0.730 nan 8.360 nan 0.000 0.468 87 N N 0.200 118.820 118.700 -0.134 0.000 2.478 87 N HA 0.175 4.865 4.740 -0.082 0.000 0.291 87 N C -1.950 173.516 175.510 -0.074 0.000 1.090 87 N CA -0.400 52.608 53.050 -0.069 0.000 0.911 87 N CB 1.281 39.757 38.487 -0.017 0.000 1.546 87 N HN -0.106 nan 8.380 nan 0.000 0.500 88 L N 6.045 127.218 121.223 -0.083 0.000 2.262 88 L HA 0.573 4.864 4.340 -0.082 0.000 0.288 88 L C -1.186 175.635 176.870 -0.081 0.000 1.035 88 L CA -0.326 54.415 54.840 -0.166 0.000 0.820 88 L CB 0.609 42.512 42.059 -0.261 0.000 1.204 88 L HN 0.471 nan 8.230 nan 0.000 0.424 89 I N 6.672 127.221 120.570 -0.034 0.000 2.328 89 I HA 0.306 4.426 4.170 -0.082 0.000 0.287 89 I C -0.488 175.668 176.117 0.066 0.000 1.012 89 I CA -0.443 60.862 61.300 0.008 0.000 1.195 89 I CB 0.897 38.870 38.000 -0.045 0.000 1.350 89 I HN 0.467 nan 8.210 nan 0.000 0.464 90 L N 4.817 126.077 121.223 0.062 0.000 2.360 90 L HA 0.427 4.717 4.340 -0.082 0.000 0.271 90 L C 0.538 177.516 176.870 0.180 0.000 1.057 90 L CA -0.879 54.013 54.840 0.088 0.000 0.803 90 L CB 0.930 43.005 42.059 0.025 0.000 1.207 90 L HN 0.510 nan 8.230 nan 0.000 0.445 91 H N 3.701 122.787 119.070 0.028 0.000 2.929 91 H HA -0.007 4.500 4.556 -0.082 0.000 0.317 91 H C 0.557 175.954 175.328 0.115 0.000 1.031 91 H CA 0.035 56.071 56.048 -0.019 0.000 1.466 91 H CB 1.373 30.933 29.762 -0.336 0.000 1.482 91 H HN 0.590 nan 8.280 nan 0.000 0.561 92 K N 3.814 124.284 120.400 0.116 0.000 2.211 92 K HA -0.110 4.161 4.320 -0.082 0.000 0.203 92 K C -0.079 176.669 176.600 0.247 0.000 1.050 92 K CA 1.199 57.590 56.287 0.174 0.000 0.945 92 K CB 0.297 32.873 32.500 0.128 0.000 0.732 92 K HN 0.476 nan 8.250 nan 0.000 0.451 93 D N 0.617 121.260 120.400 0.404 0.000 2.395 93 D HA -0.009 4.582 4.640 -0.082 0.000 0.226 93 D C -0.229 176.203 176.300 0.219 0.000 1.146 93 D CA -0.382 53.794 54.000 0.293 0.000 0.830 93 D CB -0.549 40.422 40.800 0.285 0.000 0.958 93 D HN 0.214 nan 8.370 nan 0.000 0.501 94 Y N 2.717 123.113 120.300 0.160 0.000 2.610 94 Y HA 0.167 4.667 4.550 -0.083 0.000 0.332 94 Y C 0.428 176.388 175.900 0.100 0.000 1.201 94 Y CA -0.155 58.000 58.100 0.091 0.000 1.465 94 Y CB 0.493 39.001 38.460 0.079 0.000 1.283 94 Y HN -0.057 nan 8.280 nan 0.000 0.563 95 S N 3.784 118.930 115.700 -0.925 0.000 2.615 95 S HA 0.941 5.362 4.470 -0.082 0.000 0.269 95 S C -1.334 172.854 174.600 -0.687 0.000 1.161 95 S CA -0.559 57.227 58.200 -0.689 0.000 0.817 95 S CB 1.196 64.262 63.200 -0.224 0.000 1.131 95 S HN 1.334 nan 8.310 nan 0.000 0.467 96 A N 0.389 123.017 122.820 -0.320 0.000 2.532 96 A HA 0.817 5.088 4.320 -0.082 0.000 0.290 96 A C 0.700 178.192 177.584 -0.154 0.000 1.143 96 A CA -0.514 51.378 52.037 -0.242 0.000 0.728 96 A CB 0.442 19.359 19.000 -0.139 0.000 1.317 96 A HN 1.699 nan 8.150 nan 0.000 0.414 97 L N -0.029 120.966 121.223 -0.379 0.000 2.486 97 L HA -0.283 4.008 4.340 -0.082 0.000 0.222 97 L C 1.093 177.313 176.870 -1.083 0.000 1.121 97 L CA 2.975 57.503 54.840 -0.520 0.000 0.856 97 L CB -0.572 41.254 42.059 -0.388 0.000 0.924 97 L HN 1.193 nan 8.230 nan 0.000 0.453 98 A N -2.359 119.673 122.820 -1.313 0.000 2.320 98 A HA 0.564 4.834 4.320 -0.082 0.000 0.334 98 A C -0.658 176.052 177.584 -1.456 0.000 1.147 98 A CA -0.663 50.110 52.037 -2.107 0.000 0.820 98 A CB 0.318 18.247 19.000 -1.786 0.000 1.218 98 A HN 0.349 nan 8.150 nan 0.000 0.482 99 H N 1.529 119.920 119.070 -1.132 0.000 2.525 99 H HA 0.349 4.855 4.556 -0.084 0.000 0.339 99 H C -0.520 174.434 175.328 -0.623 0.000 1.109 99 H CA 0.226 55.923 56.048 -0.586 0.000 1.352 99 H CB 0.678 30.376 29.762 -0.106 0.000 1.461 99 H HN 0.642 nan 8.280 nan 0.000 0.533 100 H N 1.764 120.722 119.070 -0.187 0.000 2.569 100 H HA 0.098 4.606 4.556 -0.081 0.000 0.357 100 H C 0.471 175.746 175.328 -0.088 0.000 1.153 100 H CA -0.656 55.320 56.048 -0.119 0.000 1.193 100 H CB 1.281 30.936 29.762 -0.178 0.000 1.602 100 H HN 0.633 nan 8.280 nan 0.000 0.523 101 N N 1.622 120.365 118.700 0.071 0.000 2.714 101 N HA -0.206 4.485 4.740 -0.082 0.000 0.252 101 N C -0.520 174.881 175.510 -0.182 0.000 1.014 101 N CA 0.715 53.661 53.050 -0.174 0.000 0.735 101 N CB -0.879 37.351 38.487 -0.428 0.000 0.924 101 N HN 0.622 nan 8.380 nan 0.000 0.540 102 D N 1.104 121.469 120.400 -0.059 0.000 2.558 102 D HA 0.436 5.027 4.640 -0.082 0.000 0.221 102 D C -0.061 176.130 176.300 -0.181 0.000 1.143 102 D CA -0.017 54.015 54.000 0.054 0.000 1.010 102 D CB -0.172 40.746 40.800 0.196 0.000 1.068 102 D HN 0.463 nan 8.370 nan 0.000 0.511 103 I N 1.051 121.430 120.570 -0.318 0.000 2.722 103 I HA 0.631 4.751 4.170 -0.082 0.000 0.292 103 I C -1.803 174.162 176.117 -0.253 0.000 1.267 103 I CA -0.571 60.492 61.300 -0.396 0.000 1.036 103 I CB 1.644 39.138 38.000 -0.843 0.000 1.281 103 I HN 0.244 nan 8.210 nan 0.000 0.423 104 A N 7.473 130.275 122.820 -0.031 0.000 2.498 104 A HA 0.863 5.133 4.320 -0.082 0.000 0.298 104 A C -1.984 175.704 177.584 0.173 0.000 1.075 104 A CA -0.559 51.539 52.037 0.101 0.000 0.714 104 A CB 1.841 20.857 19.000 0.027 0.000 1.299 104 A HN 0.642 nan 8.150 nan 0.000 0.407 105 L N 1.257 122.594 121.223 0.189 0.000 2.365 105 L HA 0.565 4.856 4.340 -0.082 0.000 0.273 105 L C -1.433 175.528 176.870 0.152 0.000 1.000 105 L CA -0.724 54.228 54.840 0.186 0.000 0.819 105 L CB 1.867 43.965 42.059 0.065 0.000 1.284 105 L HN 0.566 nan 8.230 nan 0.000 0.418 106 L N 3.678 124.988 121.223 0.144 0.000 2.319 106 L HA 0.390 4.681 4.340 -0.082 0.000 0.281 106 L C -0.195 176.601 176.870 -0.124 0.000 1.005 106 L CA -0.410 54.400 54.840 -0.050 0.000 0.828 106 L CB 1.406 43.364 42.059 -0.169 0.000 1.227 106 L HN 0.306 nan 8.230 nan 0.000 0.415 107 K N 4.708 124.853 120.400 -0.425 0.000 2.316 107 K HA 0.523 4.793 4.320 -0.082 0.000 0.289 107 K C -0.540 175.758 176.600 -0.504 0.000 1.070 107 K CA -0.070 55.639 56.287 -0.964 0.000 0.928 107 K CB 0.219 32.033 32.500 -1.144 0.000 1.039 107 K HN 0.561 nan 8.250 nan 0.000 0.480 108 I N 0.834 121.124 120.570 -0.467 0.000 2.498 108 I HA 0.649 4.769 4.170 -0.082 0.000 0.301 108 I C -0.334 175.701 176.117 -0.136 0.000 0.984 108 I CA -0.933 60.203 61.300 -0.273 0.000 1.204 108 I CB 1.847 39.588 38.000 -0.432 0.000 1.362 108 I HN 0.574 nan 8.210 nan 0.000 0.471 109 R N 4.082 124.633 120.500 0.086 0.000 2.680 109 R HA 0.431 4.721 4.340 -0.082 0.000 0.269 109 R C -0.805 175.604 176.300 0.182 0.000 1.026 109 R CA -0.800 55.377 56.100 0.128 0.000 0.889 109 R CB 1.723 32.019 30.300 -0.007 0.000 1.241 109 R HN 0.958 nan 8.270 nan 0.000 0.463 110 R N 0.569 121.079 120.500 0.016 0.000 2.305 110 R HA -0.210 4.081 4.340 -0.082 0.000 0.303 110 R C -0.311 176.069 176.300 0.132 0.000 0.969 110 R CA 0.733 56.862 56.100 0.048 0.000 1.020 110 R CB -1.376 28.948 30.300 0.041 0.000 0.784 110 R HN 0.593 nan 8.270 nan 0.000 0.428 111 c N -0.040 118.624 118.600 0.107 0.000 2.638 111 c HA 0.596 5.117 4.570 -0.082 0.000 0.348 111 c C 1.313 175.540 174.090 0.228 0.000 1.860 111 c CA 0.118 56.514 56.329 0.112 0.000 1.955 111 c CB 0.563 43.060 42.510 -0.022 0.000 1.922 111 c HN 0.898 nan 8.230 nan 0.000 0.519 112 A N 0.440 123.303 122.820 0.073 0.000 2.407 112 A HA 0.411 4.682 4.320 -0.082 0.000 0.248 112 A C -0.271 177.395 177.584 0.136 0.000 1.082 112 A CA 0.178 52.308 52.037 0.154 0.000 0.785 112 A CB 0.110 19.080 19.000 -0.051 0.000 1.020 112 A HN 0.810 nan 8.150 nan 0.000 0.489 113 Q N 1.742 121.640 119.800 0.163 0.000 2.337 113 Q HA 0.401 4.691 4.340 -0.082 0.000 0.266 113 Q C -2.438 173.622 176.000 0.101 0.000 1.023 113 Q CA -1.863 54.005 55.803 0.108 0.000 0.829 113 Q CB 2.069 30.862 28.738 0.092 0.000 1.306 113 Q HN 0.614 nan 8.270 nan 0.000 0.449 114 P HA 0.029 nan 4.420 nan 0.000 0.269 114 P C -0.651 176.693 177.300 0.072 0.000 1.209 114 P CA 0.204 63.352 63.100 0.080 0.000 0.776 114 P CB 0.971 32.714 31.700 0.071 0.000 0.876 115 S N 0.561 116.304 115.700 0.072 0.000 2.683 115 S HA 0.291 4.711 4.470 -0.082 0.000 0.269 115 S C 0.821 175.453 174.600 0.053 0.000 1.165 115 S CA -0.932 57.304 58.200 0.059 0.000 0.840 115 S CB 1.210 64.447 63.200 0.062 0.000 1.169 115 S HN 0.400 nan 8.310 nan 0.000 0.490 116 R N 0.132 120.657 120.500 0.041 0.000 2.189 116 R HA -0.006 4.285 4.340 -0.082 0.000 0.223 116 R C 1.554 177.866 176.300 0.019 0.000 1.092 116 R CA 1.957 58.074 56.100 0.030 0.000 0.989 116 R CB -0.546 29.768 30.300 0.022 0.000 0.876 116 R HN 0.859 nan 8.270 nan 0.000 0.457 117 T N -2.993 111.580 114.554 0.031 0.000 3.054 117 T HA 0.337 4.637 4.350 -0.082 0.000 0.255 117 T C 0.585 175.311 174.700 0.045 0.000 1.035 117 T CA -0.300 61.814 62.100 0.024 0.000 0.941 117 T CB 0.281 69.175 68.868 0.043 0.000 1.026 117 T HN -0.017 nan 8.240 nan 0.000 0.533 118 I N 1.848 122.458 120.570 0.066 0.000 2.500 118 I HA 0.476 4.597 4.170 -0.082 0.000 0.286 118 I C -1.118 175.064 176.117 0.108 0.000 1.063 118 I CA -0.726 60.632 61.300 0.097 0.000 1.062 118 I CB 1.879 39.955 38.000 0.127 0.000 1.223 118 I HN 0.050 nan 8.210 nan 0.000 0.435 119 Q N 3.293 123.180 119.800 0.145 0.000 2.462 119 Q HA 0.443 4.733 4.340 -0.082 0.000 0.285 119 Q C -0.643 175.523 176.000 0.276 0.000 1.035 119 Q CA -0.752 55.170 55.803 0.198 0.000 0.799 119 Q CB 2.919 31.798 28.738 0.236 0.000 1.452 119 Q HN 0.741 nan 8.270 nan 0.000 0.404 120 T N -1.430 113.259 114.554 0.224 0.000 2.913 120 T HA 0.659 4.960 4.350 -0.082 0.000 0.287 120 T C 0.510 175.326 174.700 0.192 0.000 1.008 120 T CA -0.560 61.660 62.100 0.200 0.000 1.067 120 T CB 0.214 69.149 68.868 0.113 0.000 0.996 120 T HN 0.356 nan 8.240 nan 0.000 0.513 121 I N 0.042 120.651 120.570 0.065 0.000 2.577 121 I HA 0.431 4.552 4.170 -0.082 0.000 0.300 121 I C 0.399 176.429 176.117 -0.144 0.000 0.990 121 I CA -1.017 60.134 61.300 -0.249 0.000 1.283 121 I CB 0.190 37.833 38.000 -0.596 0.000 1.411 121 I HN 0.671 nan 8.210 nan 0.000 0.515 122 C N 4.788 123.985 119.300 -0.171 0.000 2.605 122 C HA 0.469 4.880 4.460 -0.082 0.000 0.404 122 C C 0.660 175.592 174.990 -0.097 0.000 1.284 122 C CA -0.721 58.238 59.018 -0.099 0.000 2.199 122 C CB -0.459 27.230 27.740 -0.086 0.000 2.647 122 C HN 0.582 nan 8.230 nan 0.000 0.604 123 L N 4.791 125.982 121.223 -0.055 0.000 2.418 123 L HA 0.356 4.646 4.340 -0.082 0.000 0.265 123 L C -1.524 175.323 176.870 -0.039 0.000 1.143 123 L CA -1.144 53.674 54.840 -0.038 0.000 0.809 123 L CB 0.415 42.465 42.059 -0.016 0.000 1.124 123 L HN 0.501 nan 8.230 nan 0.000 0.456 124 P HA 0.061 nan 4.420 nan 0.000 0.274 124 P C -0.691 176.589 177.300 -0.034 0.000 1.256 124 P CA -0.449 62.636 63.100 -0.024 0.000 0.795 124 P CB 0.994 32.693 31.700 -0.001 0.000 1.038 125 S N -0.179 115.498 115.700 -0.038 0.000 2.632 125 S HA 0.348 4.768 4.470 -0.082 0.000 0.271 125 S C 0.492 175.029 174.600 -0.106 0.000 1.260 125 S CA -0.675 57.488 58.200 -0.061 0.000 1.010 125 S CB -0.235 62.940 63.200 -0.041 0.000 0.965 125 S HN 0.292 nan 8.310 nan 0.000 0.534 126 M N 3.791 123.271 119.600 -0.199 0.000 2.284 126 M HA 0.063 4.494 4.480 -0.082 0.000 0.351 126 M C -0.328 175.747 176.300 -0.374 0.000 1.443 126 M CA 0.670 55.691 55.300 -0.465 0.000 1.031 126 M CB -0.410 31.794 32.600 -0.659 0.000 1.893 126 M HN 0.874 nan 8.290 nan 0.000 0.456 127 Y N -0.549 119.680 120.300 -0.118 0.000 4.851 127 Y HA -0.321 4.179 4.550 -0.083 0.000 0.235 127 Y C -0.246 175.664 175.900 0.017 0.000 0.998 127 Y CA 0.510 58.559 58.100 -0.085 0.000 1.980 127 Y CB -2.697 35.685 38.460 -0.130 0.000 1.561 127 Y HN 0.669 nan 8.280 nan 0.000 0.585 128 N N 1.985 120.744 118.700 0.099 0.000 2.485 128 N HA 0.389 5.080 4.740 -0.082 0.000 0.243 128 N C -0.940 174.609 175.510 0.065 0.000 0.987 128 N CA -0.568 52.526 53.050 0.072 0.000 0.940 128 N CB 0.876 39.380 38.487 0.028 0.000 1.122 128 N HN 0.097 nan 8.380 nan 0.000 0.509 129 D N 1.590 122.035 120.400 0.074 0.000 2.547 129 D HA 0.377 4.967 4.640 -0.082 0.000 0.231 129 D C -2.315 174.002 176.300 0.028 0.000 1.099 129 D CA -1.260 52.771 54.000 0.052 0.000 0.901 129 D CB 1.519 42.365 40.800 0.076 0.000 1.478 129 D HN 0.180 nan 8.370 nan 0.000 0.471 130 P HA 0.087 nan 4.420 nan 0.000 0.269 130 P C -0.133 177.156 177.300 -0.019 0.000 1.215 130 P CA -0.315 62.772 63.100 -0.022 0.000 0.780 130 P CB 0.588 32.266 31.700 -0.036 0.000 0.898 131 Q N 1.305 121.062 119.800 -0.072 0.000 2.394 131 Q HA 0.179 4.470 4.340 -0.082 0.000 0.248 131 Q C 0.241 176.152 176.000 -0.149 0.000 0.992 131 Q CA -0.247 55.478 55.803 -0.131 0.000 0.888 131 Q CB 0.032 28.598 28.738 -0.287 0.000 1.257 131 Q HN 0.471 nan 8.270 nan 0.000 0.462 132 F N -1.159 118.787 119.950 -0.007 0.000 2.628 132 F HA 0.301 4.777 4.527 -0.084 0.000 0.362 132 F C 1.333 177.119 175.800 -0.023 0.000 1.148 132 F CA 0.420 58.411 58.000 -0.015 0.000 1.352 132 F CB -0.063 38.930 39.000 -0.012 0.000 1.081 132 F HN 0.716 nan 8.300 nan 0.000 0.605 133 G N 1.165 110.032 108.800 0.111 0.000 2.234 133 G HA2 -0.257 3.654 3.960 -0.082 0.000 0.235 133 G HA3 -0.257 3.654 3.960 -0.082 0.000 0.235 133 G C 0.273 175.144 174.900 -0.049 0.000 0.997 133 G CA -0.018 45.089 45.100 0.011 0.000 0.623 133 G HN 0.971 nan 8.290 nan 0.000 0.514 134 T N 2.338 116.853 114.554 -0.065 0.000 2.916 134 T HA 0.482 4.783 4.350 -0.082 0.000 0.303 134 T C 0.644 175.312 174.700 -0.053 0.000 1.025 134 T CA 0.684 62.744 62.100 -0.065 0.000 1.142 134 T CB 1.340 70.168 68.868 -0.067 0.000 0.947 134 T HN 0.310 nan 8.240 nan 0.000 0.544 135 S N 2.021 117.690 115.700 -0.052 0.000 2.523 135 S HA 0.402 4.823 4.470 -0.082 0.000 0.275 135 S C 0.041 174.609 174.600 -0.053 0.000 1.281 135 S CA -0.743 57.427 58.200 -0.051 0.000 1.050 135 S CB -0.013 63.161 63.200 -0.043 0.000 0.937 135 S HN 0.788 nan 8.310 nan 0.000 0.492 136 c N 2.151 120.713 118.600 -0.063 0.000 3.080 136 c HA 0.678 5.199 4.570 -0.082 0.000 0.307 136 c C -0.221 173.838 174.090 -0.053 0.000 1.311 136 c CA -1.103 55.187 56.329 -0.065 0.000 1.533 136 c CB 1.494 43.941 42.510 -0.104 0.000 1.970 136 c HN 0.962 nan 8.230 nan 0.000 0.467 137 E N 1.264 121.450 120.200 -0.024 0.000 2.221 137 E HA 0.829 5.130 4.350 -0.082 0.000 0.268 137 E C -1.140 175.473 176.600 0.022 0.000 0.933 137 E CA -0.567 55.836 56.400 0.005 0.000 0.809 137 E CB 1.533 31.259 29.700 0.044 0.000 1.190 137 E HN 0.723 nan 8.360 nan 0.000 0.406 138 I N -1.272 119.316 120.570 0.030 0.000 2.740 138 I HA 0.718 4.839 4.170 -0.082 0.000 0.303 138 I C -0.701 175.436 176.117 0.033 0.000 1.044 138 I CA -0.801 60.543 61.300 0.074 0.000 1.064 138 I CB 2.425 40.496 38.000 0.119 0.000 1.249 138 I HN 0.553 nan 8.210 nan 0.000 0.433 139 T N 2.352 116.927 114.554 0.036 0.000 2.909 139 T HA 0.862 5.163 4.350 -0.082 0.000 0.299 139 T C -0.573 173.987 174.700 -0.234 0.000 1.073 139 T CA -0.101 61.900 62.100 -0.165 0.000 0.999 139 T CB 1.655 70.377 68.868 -0.243 0.000 1.098 139 T HN 1.364 nan 8.240 nan 0.000 0.477 140 G N 1.710 110.239 108.800 -0.452 0.000 2.356 140 G HA2 0.443 4.354 3.960 -0.082 0.000 0.294 140 G HA3 0.443 4.354 3.960 -0.082 0.000 0.294 140 G C -0.991 173.669 174.900 -0.399 0.000 1.423 140 G CA -0.645 44.259 45.100 -0.327 0.000 0.806 140 G HN 0.534 nan 8.290 nan 0.000 0.527 141 F N 1.390 121.313 119.950 -0.046 0.000 2.664 141 F HA 0.373 4.847 4.527 -0.087 0.000 0.303 141 F C 1.883 177.621 175.800 -0.102 0.000 1.092 141 F CA 0.021 57.939 58.000 -0.137 0.000 1.305 141 F CB 0.579 39.329 39.000 -0.416 0.000 1.054 141 F HN 0.631 nan 8.300 nan 0.000 0.565 142 G N 0.595 109.425 108.800 0.049 0.000 2.699 142 G HA2 0.071 3.981 3.960 -0.082 0.000 0.246 142 G HA3 0.071 3.981 3.960 -0.082 0.000 0.246 142 G C 0.078 174.775 174.900 -0.338 0.000 1.219 142 G CA -0.638 44.362 45.100 -0.167 0.000 0.866 142 G HN 0.129 nan 8.290 nan 0.000 0.572 143 K N -0.153 119.904 120.400 -0.572 0.000 2.469 143 K HA 0.046 4.317 4.320 -0.082 0.000 0.274 143 K C 1.050 177.548 176.600 -0.169 0.000 0.983 143 K CA 0.757 56.812 56.287 -0.387 0.000 0.974 143 K CB 0.729 33.034 32.500 -0.326 0.000 0.913 143 K HN 0.805 nan 8.250 nan 0.000 0.493 144 E N 0.763 120.901 120.200 -0.103 0.000 2.526 144 E HA 0.031 4.332 4.350 -0.082 0.000 0.208 144 E C -0.191 176.377 176.600 -0.053 0.000 0.997 144 E CA -0.329 56.025 56.400 -0.076 0.000 0.961 144 E CB 0.402 30.056 29.700 -0.077 0.000 1.030 144 E HN 0.344 nan 8.360 nan 0.000 0.483 145 N N -0.225 118.451 118.700 -0.041 0.000 2.431 145 N HA 0.107 4.798 4.740 -0.082 0.000 0.275 145 N C -0.393 175.116 175.510 -0.002 0.000 1.091 145 N CA -0.342 52.698 53.050 -0.017 0.000 0.922 145 N CB 1.902 40.383 38.487 -0.010 0.000 1.666 145 N HN -0.074 nan 8.380 nan 0.000 0.484 146 S N 0.464 116.170 115.700 0.009 0.000 2.423 146 S HA -0.105 4.316 4.470 -0.082 0.000 0.231 146 S C 1.530 176.157 174.600 0.046 0.000 1.014 146 S CA 1.856 60.070 58.200 0.024 0.000 0.965 146 S CB -0.188 63.025 63.200 0.023 0.000 0.785 146 S HN 0.835 nan 8.310 nan 0.000 0.495 147 T N -0.840 113.742 114.554 0.047 0.000 3.100 147 T HA 0.101 4.402 4.350 -0.082 0.000 0.253 147 T C 0.238 175.000 174.700 0.105 0.000 1.118 147 T CA -0.152 61.992 62.100 0.073 0.000 1.058 147 T CB -0.167 68.739 68.868 0.062 0.000 0.953 147 T HN 0.002 nan 8.240 nan 0.000 0.515 148 D N 1.900 122.340 120.400 0.065 0.000 2.443 148 D HA 0.103 4.694 4.640 -0.082 0.000 0.239 148 D C 0.634 177.013 176.300 0.131 0.000 1.136 148 D CA -0.082 53.936 54.000 0.030 0.000 0.879 148 D CB 0.738 41.527 40.800 -0.019 0.000 1.195 148 D HN 0.568 nan 8.370 nan 0.000 0.443 149 Y N 0.389 120.747 120.300 0.097 0.000 2.458 149 Y HA 0.341 4.850 4.550 -0.069 0.000 0.254 149 Y C 0.343 176.335 175.900 0.152 0.000 1.120 149 Y CA -0.466 57.702 58.100 0.113 0.000 1.282 149 Y CB 0.059 38.563 38.460 0.073 0.000 1.109 149 Y HN 0.067 nan 8.280 nan 0.000 0.526 150 L N 1.256 122.360 121.223 -0.199 0.000 2.322 150 L HA 0.338 4.629 4.340 -0.082 0.000 0.279 150 L C -0.708 176.280 176.870 0.197 0.000 1.036 150 L CA -1.248 53.565 54.840 -0.045 0.000 0.807 150 L CB 0.736 42.648 42.059 -0.245 0.000 1.226 150 L HN -0.021 nan 8.230 nan 0.000 0.433 151 Y N 2.272 122.555 120.300 -0.028 0.000 2.314 151 Y HA 0.228 4.734 4.550 -0.073 0.000 0.334 151 Y C -1.707 174.198 175.900 0.009 0.000 1.266 151 Y CA -2.958 55.142 58.100 0.000 0.000 1.391 151 Y CB -0.341 38.114 38.460 -0.008 0.000 1.306 151 Y HN 0.355 nan 8.280 nan 0.000 0.558 152 P HA 0.005 nan 4.420 nan 0.000 0.268 152 P C 0.226 177.646 177.300 0.199 0.000 1.204 152 P CA 0.020 63.247 63.100 0.213 0.000 0.768 152 P CB 1.136 33.011 31.700 0.293 0.000 0.842 153 E N 0.794 121.051 120.200 0.094 0.000 2.216 153 E HA -0.097 4.204 4.350 -0.082 0.000 0.192 153 E C 0.706 177.371 176.600 0.108 0.000 0.988 153 E CA 1.030 57.448 56.400 0.030 0.000 0.834 153 E CB 0.171 29.845 29.700 -0.045 0.000 0.772 153 E HN 0.502 nan 8.360 nan 0.000 0.479 154 Q N 0.606 120.452 119.800 0.077 0.000 2.256 154 Q HA 0.262 4.553 4.340 -0.082 0.000 0.257 154 Q C -0.767 175.364 176.000 0.220 0.000 0.936 154 Q CA -0.636 55.215 55.803 0.081 0.000 0.903 154 Q CB 1.096 29.650 28.738 -0.307 0.000 1.263 154 Q HN -0.026 nan 8.270 nan 0.000 0.440 155 L N 3.093 124.337 121.223 0.035 0.000 2.529 155 L HA 0.118 4.409 4.340 -0.082 0.000 0.287 155 L C -0.759 175.992 176.870 -0.198 0.000 1.241 155 L CA 1.252 55.788 54.840 -0.506 0.000 0.857 155 L CB 0.221 41.908 42.059 -0.620 0.000 1.113 155 L HN 0.669 nan 8.230 nan 0.000 0.504 156 K N 5.560 125.772 120.400 -0.313 0.000 2.340 156 K HA 0.638 4.908 4.320 -0.082 0.000 0.244 156 K C -0.839 175.617 176.600 -0.239 0.000 0.973 156 K CA -0.961 55.211 56.287 -0.192 0.000 0.828 156 K CB 2.245 34.645 32.500 -0.167 0.000 1.226 156 K HN 0.603 nan 8.250 nan 0.000 0.437 157 M N 0.583 120.080 119.600 -0.171 0.000 2.618 157 M HA 0.502 4.932 4.480 -0.082 0.000 0.281 157 M C -1.572 174.668 176.300 -0.100 0.000 1.267 157 M CA -0.111 55.111 55.300 -0.130 0.000 0.845 157 M CB 2.255 34.790 32.600 -0.107 0.000 1.732 157 M HN 0.679 nan 8.290 nan 0.000 0.461 158 T N 0.707 115.223 114.554 -0.064 0.000 2.762 158 T HA 0.726 5.026 4.350 -0.082 0.000 0.301 158 T C -1.923 172.756 174.700 -0.035 0.000 1.299 158 T CA -0.349 61.718 62.100 -0.055 0.000 1.005 158 T CB 1.777 70.613 68.868 -0.054 0.000 1.377 158 T HN 0.581 nan 8.240 nan 0.000 0.504 159 V N 2.979 122.870 119.914 -0.039 0.000 2.448 159 V HA 0.734 4.805 4.120 -0.082 0.000 0.295 159 V C 0.122 176.187 176.094 -0.048 0.000 1.025 159 V CA -0.497 61.780 62.300 -0.038 0.000 0.859 159 V CB 1.165 32.965 31.823 -0.038 0.000 0.988 159 V HN 0.816 nan 8.190 nan 0.000 0.431 160 V N 2.312 122.194 119.914 -0.053 0.000 3.113 160 V HA 0.759 4.829 4.120 -0.082 0.000 0.316 160 V C -0.685 175.364 176.094 -0.075 0.000 1.125 160 V CA -1.070 61.192 62.300 -0.065 0.000 1.026 160 V CB 2.368 34.167 31.823 -0.040 0.000 1.080 160 V HN 0.696 nan 8.190 nan 0.000 0.444 161 K N 1.573 121.925 120.400 -0.080 0.000 2.221 161 K HA 0.588 4.859 4.320 -0.082 0.000 0.258 161 K C -1.359 175.218 176.600 -0.037 0.000 0.944 161 K CA -0.834 55.416 56.287 -0.062 0.000 0.823 161 K CB 2.225 34.688 32.500 -0.061 0.000 1.113 161 K HN 0.484 nan 8.250 nan 0.000 0.431 162 L N 2.964 124.177 121.223 -0.017 0.000 2.453 162 L HA 0.200 4.490 4.340 -0.082 0.000 0.272 162 L C 0.340 177.263 176.870 0.088 0.000 1.182 162 L CA 0.547 55.400 54.840 0.022 0.000 0.858 162 L CB -0.122 41.953 42.059 0.027 0.000 1.120 162 L HN 0.451 nan 8.230 nan 0.000 0.474 163 I N 1.805 122.428 120.570 0.089 0.000 2.441 163 I HA 0.278 4.399 4.170 -0.082 0.000 0.295 163 I C 0.399 176.554 176.117 0.062 0.000 0.994 163 I CA -0.651 60.692 61.300 0.073 0.000 1.144 163 I CB 1.831 39.869 38.000 0.064 0.000 1.314 163 I HN 0.726 nan 8.210 nan 0.000 0.445 164 S N 3.086 118.762 115.700 -0.040 0.000 2.573 164 S HA -0.051 4.370 4.470 -0.082 0.000 0.277 164 S C 1.051 175.637 174.600 -0.023 0.000 1.346 164 S CA -0.059 58.100 58.200 -0.068 0.000 1.034 164 S CB 0.672 63.618 63.200 -0.425 0.000 0.879 164 S HN 0.753 nan 8.310 nan 0.000 0.528 165 H N 2.802 121.845 119.070 -0.045 0.000 2.387 165 H HA -0.091 4.416 4.556 -0.083 0.000 0.299 165 H C 2.035 177.326 175.328 -0.062 0.000 1.090 165 H CA 2.340 58.372 56.048 -0.027 0.000 1.332 165 H CB -0.089 29.670 29.762 -0.005 0.000 1.386 165 H HN 0.810 nan 8.280 nan 0.000 0.516 166 R N 0.387 120.788 120.500 -0.164 0.000 2.115 166 R HA -0.035 4.256 4.340 -0.082 0.000 0.226 166 R C 2.254 178.390 176.300 -0.274 0.000 1.100 166 R CA 1.595 57.558 56.100 -0.229 0.000 0.980 166 R CB -0.657 29.550 30.300 -0.156 0.000 0.875 166 R HN 0.522 nan 8.270 nan 0.000 0.445 167 E N 0.291 120.302 120.200 -0.316 0.000 2.047 167 E HA -0.168 4.132 4.350 -0.082 0.000 0.191 167 E C 1.292 177.549 176.600 -0.570 0.000 0.987 167 E CA 1.364 57.494 56.400 -0.451 0.000 0.799 167 E CB -0.172 29.248 29.700 -0.467 0.000 0.752 167 E HN 0.401 nan 8.360 nan 0.000 0.449 168 c N 1.166 119.563 118.600 -0.340 0.000 2.432 168 c HA 0.012 4.532 4.570 -0.082 0.000 0.280 168 c C 1.355 175.428 174.090 -0.027 0.000 1.353 168 c CA 0.295 56.549 56.329 -0.124 0.000 1.766 168 c CB -0.770 41.790 42.510 0.084 0.000 1.924 168 c HN 0.404 nan 8.230 nan 0.000 0.509 169 Q N -0.100 119.595 119.800 -0.175 0.000 3.181 169 Q HA 0.063 4.353 4.340 -0.082 0.000 0.293 169 Q C 0.362 176.317 176.000 -0.075 0.000 1.406 169 Q CA -0.054 55.672 55.803 -0.128 0.000 1.026 169 Q CB -0.339 28.222 28.738 -0.295 0.000 1.630 169 Q HN 0.757 nan 8.270 nan 0.000 0.553 170 H N -1.063 118.041 119.070 0.057 0.000 2.539 170 H HA -0.312 4.195 4.556 -0.082 0.000 0.296 170 H C 0.215 175.451 175.328 -0.154 0.000 0.993 170 H CA 1.385 57.411 56.048 -0.036 0.000 1.023 170 H CB -0.277 29.457 29.762 -0.047 0.000 1.292 170 H HN 0.514 nan 8.280 nan 0.000 0.496 171 Y N -2.158 118.089 120.300 -0.089 0.000 2.732 171 Y HA 0.067 4.568 4.550 -0.082 0.000 0.208 171 Y C 1.294 176.985 175.900 -0.349 0.000 0.957 171 Y CA 0.365 58.295 58.100 -0.282 0.000 1.169 171 Y CB -0.265 38.088 38.460 -0.178 0.000 1.045 171 Y HN -0.054 nan 8.280 nan 0.000 0.467 172 Y N -0.332 120.119 120.300 0.250 0.000 2.471 172 Y HA 0.387 4.886 4.550 -0.085 0.000 0.249 172 Y C 1.232 177.212 175.900 0.134 0.000 1.116 172 Y CA -0.191 58.026 58.100 0.196 0.000 1.240 172 Y CB 0.340 38.965 38.460 0.275 0.000 1.251 172 Y HN 0.513 nan 8.280 nan 0.000 0.527 173 G N 1.143 110.066 108.800 0.205 0.000 2.574 173 G HA2 -0.392 3.518 3.960 -0.082 0.000 0.286 173 G HA3 -0.392 3.518 3.960 -0.082 0.000 0.286 173 G C 1.305 176.268 174.900 0.105 0.000 1.212 173 G CA 0.838 46.000 45.100 0.104 0.000 0.979 173 G HN 0.633 nan 8.290 nan 0.000 0.557 174 S N 0.074 115.823 115.700 0.081 0.000 2.607 174 S HA 0.162 4.582 4.470 -0.082 0.000 0.224 174 S C 1.624 176.297 174.600 0.121 0.000 0.969 174 S CA 1.596 59.845 58.200 0.080 0.000 0.927 174 S CB 0.543 63.773 63.200 0.050 0.000 0.772 174 S HN 0.700 nan 8.310 nan 0.000 0.533 175 E N 1.691 121.985 120.200 0.156 0.000 2.208 175 E HA 0.005 4.306 4.350 -0.082 0.000 0.193 175 E C 0.562 177.303 176.600 0.235 0.000 0.988 175 E CA 0.478 56.964 56.400 0.142 0.000 0.828 175 E CB 0.074 29.850 29.700 0.128 0.000 0.763 175 E HN 0.648 nan 8.360 nan 0.000 0.478 176 V N 0.239 120.339 119.914 0.308 0.000 2.407 176 V HA 0.576 4.647 4.120 -0.082 0.000 0.278 176 V C 0.274 176.592 176.094 0.375 0.000 1.037 176 V CA -0.301 62.212 62.300 0.355 0.000 0.900 176 V CB 0.941 32.962 31.823 0.330 0.000 0.983 176 V HN 0.150 nan 8.190 nan 0.000 0.459 177 T N 0.555 115.302 114.554 0.321 0.000 2.910 177 T HA 0.384 4.685 4.350 -0.082 0.000 0.279 177 T C 1.300 176.006 174.700 0.010 0.000 0.989 177 T CA 0.203 62.442 62.100 0.231 0.000 0.968 177 T CB 1.270 70.231 68.868 0.155 0.000 1.135 177 T HN 1.054 nan 8.240 nan 0.000 0.562 178 T N -1.537 112.887 114.554 -0.216 0.000 3.051 178 T HA 0.017 4.317 4.350 -0.082 0.000 0.269 178 T C 1.203 175.663 174.700 -0.401 0.000 1.127 178 T CA 0.297 62.114 62.100 -0.473 0.000 1.107 178 T CB -0.312 68.369 68.868 -0.312 0.000 0.898 178 T HN 0.541 nan 8.240 nan 0.000 0.517 179 K N 0.524 120.811 120.400 -0.187 0.000 2.458 179 K HA 0.369 4.640 4.320 -0.082 0.000 0.194 179 K C 0.399 177.024 176.600 0.042 0.000 1.024 179 K CA 0.136 56.351 56.287 -0.120 0.000 1.108 179 K CB -0.028 32.477 32.500 0.010 0.000 0.846 179 K HN 0.521 nan 8.250 nan 0.000 0.518 180 M N 0.845 120.459 119.600 0.023 0.000 2.724 180 M HA 0.413 4.843 4.480 -0.082 0.000 0.310 180 M C -0.752 175.588 176.300 0.067 0.000 1.217 180 M CA -1.410 53.953 55.300 0.104 0.000 0.894 180 M CB 1.950 34.653 32.600 0.171 0.000 1.719 180 M HN -0.149 nan 8.290 nan 0.000 0.479 181 L N -0.634 120.657 121.223 0.112 0.000 2.388 181 L HA 0.854 5.144 4.340 -0.082 0.000 0.264 181 L C -1.475 175.498 176.870 0.173 0.000 0.998 181 L CA -0.574 54.337 54.840 0.120 0.000 0.817 181 L CB 1.648 43.756 42.059 0.081 0.000 1.338 181 L HN 0.725 nan 8.230 nan 0.000 0.414 182 c N 2.004 120.701 118.600 0.160 0.000 2.391 182 c HA 1.015 5.535 4.570 -0.082 0.000 0.339 182 c C 0.401 174.592 174.090 0.169 0.000 1.205 182 c CA 0.050 56.495 56.329 0.193 0.000 1.937 182 c CB 0.700 43.328 42.510 0.196 0.000 2.341 182 c HN 1.189 nan 8.230 nan 0.000 0.516 183 A N 1.293 124.248 122.820 0.224 0.000 2.547 183 A HA 0.984 5.255 4.320 -0.082 0.000 0.297 183 A C -0.564 177.102 177.584 0.137 0.000 1.056 183 A CA 0.328 52.429 52.037 0.108 0.000 0.688 183 A CB 1.289 20.252 19.000 -0.062 0.000 1.282 183 A HN 1.672 nan 8.150 nan 0.000 0.400 184 A N 0.224 123.046 122.820 0.002 0.000 5.168 184 A HA 0.614 4.885 4.320 -0.082 0.000 0.202 184 A C 0.229 177.669 177.584 -0.241 0.000 0.857 184 A CA 0.324 52.301 52.037 -0.100 0.000 0.757 184 A CB -0.638 18.219 19.000 -0.238 0.000 1.957 184 A HN 1.181 nan 8.150 nan 0.000 0.959 185 Q N -1.365 118.231 119.800 -0.339 0.000 2.315 185 Q HA -0.287 4.003 4.340 -0.082 0.000 0.214 185 Q C -0.605 175.398 176.000 0.005 0.000 1.003 185 Q CA 2.294 58.018 55.803 -0.132 0.000 1.022 185 Q CB -1.327 27.386 28.738 -0.041 0.000 1.108 185 Q HN 0.661 nan 8.270 nan 0.000 0.481 186 W N -2.734 118.561 121.300 -0.008 0.000 5.361 186 W HA -0.302 4.303 4.660 -0.092 0.000 0.385 186 W C 0.737 177.245 176.519 -0.018 0.000 1.458 186 W CA 0.448 57.784 57.345 -0.015 0.000 0.922 186 W CB -1.265 28.176 29.460 -0.032 0.000 2.606 186 W HN 0.044 nan 8.180 nan 0.000 1.450 187 K N -1.200 119.253 120.400 0.088 0.000 2.370 187 K HA 0.213 4.484 4.320 -0.082 0.000 0.194 187 K C 0.877 177.494 176.600 0.028 0.000 1.070 187 K CA 0.852 57.171 56.287 0.054 0.000 0.998 187 K CB 0.961 33.470 32.500 0.015 0.000 0.911 187 K HN 0.090 nan 8.250 nan 0.000 0.533 188 T N 0.413 114.976 114.554 0.016 0.000 2.900 188 T HA 0.512 4.813 4.350 -0.082 0.000 0.295 188 T C -2.013 172.706 174.700 0.031 0.000 1.044 188 T CA -0.484 61.618 62.100 0.004 0.000 0.995 188 T CB 1.604 70.455 68.868 -0.028 0.000 1.072 188 T HN 0.010 nan 8.240 nan 0.000 0.473 189 D N 0.624 121.046 120.400 0.037 0.000 2.694 189 D HA 0.361 4.952 4.640 -0.082 0.000 0.260 189 D C -0.554 175.781 176.300 0.057 0.000 1.250 189 D CA -0.223 53.820 54.000 0.073 0.000 0.763 189 D CB 1.670 42.529 40.800 0.099 0.000 1.311 189 D HN 0.620 nan 8.370 nan 0.000 0.420 190 S N -0.180 115.569 115.700 0.082 0.000 2.589 190 S HA 0.601 5.022 4.470 -0.082 0.000 0.265 190 S C 0.244 174.862 174.600 0.029 0.000 1.342 190 S CA -0.422 57.813 58.200 0.058 0.000 1.005 190 S CB 1.124 64.358 63.200 0.057 0.000 0.909 190 S HN 0.663 nan 8.310 nan 0.000 0.555 191 c N 0.176 118.785 118.600 0.015 0.000 3.311 191 c HA 0.488 5.008 4.570 -0.082 0.000 0.366 191 c C -0.629 173.463 174.090 0.004 0.000 1.694 191 c CA -0.598 55.732 56.329 0.001 0.000 1.244 191 c CB 1.160 43.650 42.510 -0.033 0.000 2.038 191 c HN 1.071 nan 8.230 nan 0.000 0.436 192 Q N 0.363 120.157 119.800 -0.010 0.000 2.269 192 Q HA 0.366 4.657 4.340 -0.082 0.000 0.300 192 Q C 1.055 177.044 176.000 -0.020 0.000 1.070 192 Q CA 1.865 57.681 55.803 0.022 0.000 0.957 192 Q CB 0.082 28.838 28.738 0.031 0.000 1.131 192 Q HN 1.516 nan 8.270 nan 0.000 0.377 193 G N 3.799 112.683 108.800 0.141 0.000 2.213 193 G HA2 -0.214 3.696 3.960 -0.082 0.000 0.226 193 G HA3 -0.214 3.696 3.960 -0.082 0.000 0.226 193 G C 0.400 175.482 174.900 0.302 0.000 0.992 193 G CA 0.204 45.480 45.100 0.294 0.000 0.632 193 G HN 0.735 nan 8.290 nan 0.000 0.511 194 D N 0.950 121.456 120.400 0.176 0.000 2.333 194 D HA 0.189 4.780 4.640 -0.082 0.000 0.208 194 D C 1.469 177.878 176.300 0.182 0.000 0.984 194 D CA 0.725 54.837 54.000 0.188 0.000 0.873 194 D CB 0.099 40.966 40.800 0.110 0.000 0.935 194 D HN 0.362 nan 8.370 nan 0.000 0.521 195 S N -0.771 115.012 115.700 0.139 0.000 2.558 195 S HA 0.284 4.704 4.470 -0.082 0.000 0.287 195 S C 1.567 176.178 174.600 0.019 0.000 1.321 195 S CA 0.869 59.123 58.200 0.090 0.000 1.048 195 S CB 0.999 64.263 63.200 0.106 0.000 0.844 195 S HN 0.471 nan 8.310 nan 0.000 0.512 196 G N 1.781 110.586 108.800 0.008 0.000 2.284 196 G HA2 -0.202 3.709 3.960 -0.082 0.000 0.247 196 G HA3 -0.202 3.709 3.960 -0.082 0.000 0.247 196 G C 0.451 175.418 174.900 0.112 0.000 1.012 196 G CA 0.060 45.164 45.100 0.006 0.000 0.618 196 G HN 1.138 nan 8.290 nan 0.000 0.521 197 G N 1.119 110.041 108.800 0.203 0.000 2.599 197 G HA2 0.594 4.504 3.960 -0.082 0.000 0.264 197 G HA3 0.594 4.504 3.960 -0.082 0.000 0.264 197 G C -2.061 173.018 174.900 0.299 0.000 1.200 197 G CA -0.231 45.066 45.100 0.328 0.000 0.896 197 G HN 0.381 nan 8.290 nan 0.000 0.536 198 P HA 0.256 nan 4.420 nan 0.000 0.284 198 P C -0.901 176.522 177.300 0.206 0.000 1.253 198 P CA -0.570 62.686 63.100 0.260 0.000 0.800 198 P CB 1.837 33.729 31.700 0.320 0.000 0.961 199 L N 4.997 126.282 121.223 0.103 0.000 2.265 199 L HA 0.398 4.689 4.340 -0.082 0.000 0.289 199 L C -0.980 175.853 176.870 -0.061 0.000 1.033 199 L CA -0.462 54.344 54.840 -0.057 0.000 0.814 199 L CB 1.051 42.901 42.059 -0.348 0.000 1.203 199 L HN 0.074 nan 8.230 nan 0.000 0.423 200 V N 4.604 124.495 119.914 -0.039 0.000 2.495 200 V HA 0.514 4.584 4.120 -0.082 0.000 0.298 200 V C -0.507 175.545 176.094 -0.071 0.000 1.031 200 V CA -0.494 61.761 62.300 -0.075 0.000 0.871 200 V CB 1.582 33.377 31.823 -0.046 0.000 0.988 200 V HN 0.912 nan 8.190 nan 0.000 0.432 201 c N 2.648 121.193 118.600 -0.092 0.000 2.455 201 c HA 0.593 5.114 4.570 -0.082 0.000 0.320 201 c C 0.668 174.716 174.090 -0.070 0.000 1.226 201 c CA -0.784 55.503 56.329 -0.069 0.000 1.569 201 c CB 1.362 43.832 42.510 -0.067 0.000 2.200 201 c HN 0.826 nan 8.230 nan 0.000 0.491 202 S N 2.828 118.501 115.700 -0.045 0.000 2.405 202 S HA 0.518 4.938 4.470 -0.082 0.000 0.291 202 S C -0.614 173.965 174.600 -0.036 0.000 1.137 202 S CA -0.356 57.822 58.200 -0.036 0.000 1.061 202 S CB -0.456 62.739 63.200 -0.008 0.000 1.001 202 S HN 0.574 nan 8.310 nan 0.000 0.507 203 L N 5.524 126.722 121.223 -0.042 0.000 2.280 203 L HA 0.427 4.717 4.340 -0.082 0.000 0.287 203 L C 0.750 177.604 176.870 -0.026 0.000 1.023 203 L CA -0.542 54.276 54.840 -0.035 0.000 0.819 203 L CB 1.086 43.121 42.059 -0.039 0.000 1.212 203 L HN 0.781 nan 8.230 nan 0.000 0.420 204 Q N 2.532 122.320 119.800 -0.021 0.000 2.461 204 Q HA -0.299 3.992 4.340 -0.082 0.000 0.273 204 Q C 1.130 177.125 176.000 -0.009 0.000 1.163 204 Q CA 0.695 56.489 55.803 -0.015 0.000 0.929 204 Q CB -1.275 27.455 28.738 -0.014 0.000 1.334 204 Q HN 1.225 nan 8.270 nan 0.000 0.499 205 G N 0.152 108.948 108.800 -0.008 0.000 2.284 205 G HA2 -0.368 3.542 3.960 -0.082 0.000 0.230 205 G HA3 -0.368 3.542 3.960 -0.082 0.000 0.230 205 G C 0.096 174.997 174.900 0.003 0.000 1.021 205 G CA 0.117 45.219 45.100 0.002 0.000 0.619 205 G HN 0.525 nan 8.290 nan 0.000 0.510 206 R N 0.697 121.189 120.500 -0.013 0.000 2.254 206 R HA 0.738 5.029 4.340 -0.082 0.000 0.318 206 R C 0.332 176.593 176.300 -0.066 0.000 1.031 206 R CA -0.809 55.275 56.100 -0.027 0.000 0.905 206 R CB 0.735 31.017 30.300 -0.030 0.000 1.050 206 R HN 0.062 nan 8.270 nan 0.000 0.456 207 M N 2.906 122.443 119.600 -0.104 0.000 2.188 207 M HA 0.145 4.576 4.480 -0.082 0.000 0.354 207 M C -0.512 175.608 176.300 -0.301 0.000 1.342 207 M CA 0.343 55.511 55.300 -0.221 0.000 1.117 207 M CB 0.982 33.360 32.600 -0.369 0.000 1.670 207 M HN 0.744 nan 8.290 nan 0.000 0.466 208 T N 4.077 118.486 114.554 -0.241 0.000 2.824 208 T HA 0.442 4.742 4.350 -0.082 0.000 0.282 208 T C -0.017 174.562 174.700 -0.202 0.000 0.993 208 T CA -0.680 61.301 62.100 -0.197 0.000 0.967 208 T CB 1.809 70.610 68.868 -0.112 0.000 0.960 208 T HN 0.568 nan 8.240 nan 0.000 0.441 209 L N 3.695 124.805 121.223 -0.187 0.000 2.433 209 L HA 0.180 4.470 4.340 -0.082 0.000 0.284 209 L C 0.842 177.680 176.870 -0.054 0.000 1.120 209 L CA 0.336 55.099 54.840 -0.129 0.000 0.879 209 L CB 0.280 42.282 42.059 -0.094 0.000 1.232 209 L HN 0.814 nan 8.230 nan 0.000 0.454 210 T N 2.535 117.059 114.554 -0.051 0.000 3.021 210 T HA 0.183 4.484 4.350 -0.082 0.000 0.245 210 T C 0.627 175.336 174.700 0.014 0.000 1.028 210 T CA 0.545 62.633 62.100 -0.021 0.000 1.139 210 T CB 0.497 69.334 68.868 -0.051 0.000 0.884 210 T HN 0.689 nan 8.240 nan 0.000 0.457 211 G N 0.113 108.914 108.800 0.001 0.000 2.680 211 G HA2 0.706 4.617 3.960 -0.082 0.000 0.290 211 G HA3 0.706 4.617 3.960 -0.082 0.000 0.290 211 G C -1.673 173.324 174.900 0.162 0.000 1.355 211 G CA -0.764 44.385 45.100 0.083 0.000 0.903 211 G HN 0.272 nan 8.290 nan 0.000 0.474 212 I N 0.711 121.423 120.570 0.237 0.000 2.436 212 I HA 0.243 4.364 4.170 -0.082 0.000 0.289 212 I C 0.039 176.319 176.117 0.272 0.000 1.010 212 I CA -1.017 60.418 61.300 0.225 0.000 1.098 212 I CB 2.299 40.361 38.000 0.103 0.000 1.266 212 I HN 0.113 nan 8.210 nan 0.000 0.434 213 V N 5.159 125.232 119.914 0.265 0.000 2.557 213 V HA -0.047 4.023 4.120 -0.082 0.000 0.301 213 V C 0.869 176.959 176.094 -0.007 0.000 1.026 213 V CA 0.867 63.162 62.300 -0.010 0.000 1.137 213 V CB 0.851 32.721 31.823 0.079 0.000 0.917 213 V HN 0.986 nan 8.190 nan 0.000 0.484 214 S N 4.853 120.486 115.700 -0.111 0.000 3.148 214 S HA 0.329 4.750 4.470 -0.082 0.000 0.246 214 S C -0.058 174.745 174.600 0.338 0.000 1.041 214 S CA 0.040 58.357 58.200 0.195 0.000 0.813 214 S CB 0.533 63.895 63.200 0.271 0.000 0.813 214 S HN 0.883 nan 8.310 nan 0.000 0.546 215 W N -0.280 120.965 121.300 -0.092 0.000 2.923 215 W HA 0.637 5.248 4.660 -0.081 0.000 0.373 215 W C -0.242 176.173 176.519 -0.173 0.000 1.205 215 W CA -0.420 56.848 57.345 -0.128 0.000 1.180 215 W CB 0.219 29.541 29.460 -0.230 0.000 1.477 215 W HN 0.490 nan 8.180 nan 0.000 0.581 216 G N 0.832 109.727 108.800 0.159 0.000 2.450 216 G HA2 0.481 4.391 3.960 -0.082 0.000 0.273 216 G HA3 0.481 4.391 3.960 -0.082 0.000 0.273 216 G C -2.084 172.986 174.900 0.285 0.000 1.221 216 G CA -1.222 43.906 45.100 0.047 0.000 0.900 216 G HN 0.574 nan 8.290 nan 0.000 0.483 217 R N -0.030 120.643 120.500 0.289 0.000 2.468 217 R HA 0.579 4.869 4.340 -0.082 0.000 0.302 217 R C 0.435 176.801 176.300 0.111 0.000 1.041 217 R CA 1.053 57.281 56.100 0.213 0.000 0.899 217 R CB 0.814 31.271 30.300 0.262 0.000 1.167 217 R HN 2.238 nan 8.270 nan 0.000 0.483 221 A N 2.177 125.055 122.820 0.097 0.000 2.791 221 A HA -0.161 4.109 4.320 -0.082 0.000 0.292 221 A C 0.196 177.843 177.584 0.106 0.000 1.487 221 A CA 1.497 53.619 52.037 0.142 0.000 0.760 221 A CB -1.658 17.403 19.000 0.102 0.000 1.031 221 A HN 0.929 nan 8.150 nan 0.000 0.503 222 L N -0.535 120.711 121.223 0.037 0.000 2.583 222 L HA 0.386 4.677 4.340 -0.082 0.000 0.165 222 L C 1.634 178.272 176.870 -0.387 0.000 1.560 222 L CA 1.026 55.795 54.840 -0.118 0.000 3.120 222 L CB -0.512 41.472 42.059 -0.125 0.000 2.974 222 L HN 0.389 nan 8.230 nan 0.000 0.955 223 D N 0.343 119.361 120.400 -2.303 0.000 3.198 223 D HA -0.214 4.377 4.640 -0.082 0.000 0.194 223 D C -0.186 175.421 176.300 -1.154 0.000 1.219 223 D CA 1.138 54.199 54.000 -1.566 0.000 0.742 223 D CB -0.569 39.588 40.800 -1.071 0.000 0.962 223 D HN 0.207 nan 8.370 nan 0.000 0.387 224 K N 0.366 120.252 120.400 -0.856 0.000 2.624 224 K HA 0.232 4.502 4.320 -0.082 0.000 0.200 224 K C -2.465 174.187 176.600 0.087 0.000 1.036 224 K CA -1.426 54.618 56.287 -0.405 0.000 1.029 224 K CB 2.183 34.544 32.500 -0.232 0.000 1.317 224 K HN 0.065 nan 8.250 nan 0.000 0.555 225 P HA -0.007 nan 4.420 nan 0.000 0.271 225 P C 0.482 177.949 177.300 0.280 0.000 1.233 225 P CA -0.106 63.255 63.100 0.435 0.000 0.789 225 P CB 0.704 32.664 31.700 0.433 0.000 0.951 226 G N 0.103 109.019 108.800 0.193 0.000 2.483 226 G HA2 0.413 4.324 3.960 -0.082 0.000 0.248 226 G HA3 0.413 4.324 3.960 -0.082 0.000 0.248 226 G C -0.655 174.126 174.900 -0.198 0.000 1.248 226 G CA -0.319 44.755 45.100 -0.044 0.000 0.838 226 G HN 0.348 nan 8.290 nan 0.000 0.566 227 V N 1.960 121.451 119.914 -0.704 0.000 2.495 227 V HA 0.488 4.559 4.120 -0.082 0.000 0.298 227 V C -1.023 174.621 176.094 -0.749 0.000 1.031 227 V CA -0.710 61.124 62.300 -0.776 0.000 0.871 227 V CB 1.173 31.927 31.823 -1.783 0.000 0.988 227 V HN 0.645 nan 8.190 nan 0.000 0.432 228 Y N 0.567 120.760 120.300 -0.179 0.000 2.524 228 Y HA 0.513 5.011 4.550 -0.087 0.000 0.344 228 Y C 0.795 176.706 175.900 0.019 0.000 1.012 228 Y CA -0.926 57.149 58.100 -0.042 0.000 1.068 228 Y CB 1.794 40.249 38.460 -0.009 0.000 1.249 228 Y HN 0.533 nan 8.280 nan 0.000 0.468 229 T N 2.440 117.103 114.554 0.182 0.000 2.888 229 T HA 0.125 4.426 4.350 -0.082 0.000 0.301 229 T C 0.150 174.966 174.700 0.192 0.000 1.001 229 T CA -0.336 61.855 62.100 0.153 0.000 1.147 229 T CB 0.012 68.883 68.868 0.005 0.000 0.931 229 T HN 0.436 nan 8.240 nan 0.000 0.541 230 R N 3.697 124.342 120.500 0.241 0.000 2.308 230 R HA 0.275 4.565 4.340 -0.082 0.000 0.325 230 R C 0.848 177.347 176.300 0.331 0.000 1.161 230 R CA -0.227 55.992 56.100 0.199 0.000 1.022 230 R CB -0.286 30.036 30.300 0.037 0.000 1.091 230 R HN 0.504 nan 8.270 nan 0.000 0.497 231 V N 2.682 122.747 119.914 0.253 0.000 2.594 231 V HA -0.240 3.830 4.120 -0.082 0.000 0.253 231 V C 2.011 178.272 176.094 0.278 0.000 1.069 231 V CA 2.165 64.629 62.300 0.273 0.000 1.082 231 V CB -0.338 31.570 31.823 0.143 0.000 0.680 231 V HN 0.916 nan 8.190 nan 0.000 0.469 232 S N -0.711 115.128 115.700 0.232 0.000 2.547 232 S HA -0.168 4.253 4.470 -0.082 0.000 0.235 232 S C 1.454 176.112 174.600 0.098 0.000 0.980 232 S CA 1.112 59.401 58.200 0.148 0.000 0.941 232 S CB -0.491 62.805 63.200 0.160 0.000 0.763 232 S HN 0.732 nan 8.310 nan 0.000 0.532 233 H N -0.891 118.195 119.070 0.026 0.000 2.652 233 H HA 0.430 4.937 4.556 -0.082 0.000 0.274 233 H C -0.095 175.027 175.328 -0.344 0.000 1.021 233 H CA -0.361 55.611 56.048 -0.127 0.000 1.187 233 H CB 0.086 29.755 29.762 -0.155 0.000 1.505 233 H HN 0.509 nan 8.280 nan 0.000 0.530 234 F N -0.547 119.489 119.950 0.144 0.000 2.683 234 F HA 0.201 4.679 4.527 -0.082 0.000 0.306 234 F C 1.320 177.235 175.800 0.191 0.000 1.102 234 F CA -0.005 58.101 58.000 0.176 0.000 1.244 234 F CB 0.306 39.394 39.000 0.147 0.000 1.029 234 F HN 0.039 nan 8.300 nan 0.000 0.545 235 L N 0.749 122.077 121.223 0.176 0.000 2.042 235 L HA -0.155 4.135 4.340 -0.082 0.000 0.210 235 L C -0.382 176.545 176.870 0.097 0.000 1.076 235 L CA 1.551 56.448 54.840 0.096 0.000 0.749 235 L CB -1.737 40.300 42.059 -0.037 0.000 0.893 235 L HN 0.082 nan 8.230 nan 0.000 0.432 236 P HA -0.220 nan 4.420 nan 0.000 0.215 236 P C 1.254 178.655 177.300 0.168 0.000 1.157 236 P CA 1.341 64.491 63.100 0.084 0.000 0.868 236 P CB -0.117 31.626 31.700 0.071 0.000 0.788 237 W N 0.402 121.781 121.300 0.132 0.000 2.358 237 W HA -0.155 4.456 4.660 -0.082 0.000 0.303 237 W C 2.000 178.624 176.519 0.175 0.000 1.208 237 W CA 1.423 58.906 57.345 0.228 0.000 1.274 237 W CB -0.786 28.899 29.460 0.374 0.000 1.138 237 W HN -0.204 nan 8.180 nan 0.000 0.515 238 I N 0.213 120.966 120.570 0.304 0.000 2.179 238 I HA -0.306 3.814 4.170 -0.082 0.000 0.242 238 I C 2.591 178.585 176.117 -0.206 0.000 1.088 238 I CA 1.845 63.142 61.300 -0.004 0.000 1.357 238 I CB -0.760 37.306 38.000 0.110 0.000 1.051 238 I HN -0.070 nan 8.210 nan 0.000 0.409 239 R N 1.287 121.723 120.500 -0.107 0.000 2.091 239 R HA -0.196 4.094 4.340 -0.082 0.000 0.238 239 R C 2.495 178.668 176.300 -0.210 0.000 1.136 239 R CA 2.206 58.220 56.100 -0.144 0.000 0.959 239 R CB -0.279 29.972 30.300 -0.082 0.000 0.856 239 R HN 0.492 nan 8.270 nan 0.000 0.437 240 S N -0.912 114.651 115.700 -0.228 0.000 2.387 240 S HA -0.102 4.319 4.470 -0.082 0.000 0.226 240 S C 1.646 175.966 174.600 -0.467 0.000 1.026 240 S CA 0.764 58.778 58.200 -0.311 0.000 0.972 240 S CB -0.371 62.641 63.200 -0.313 0.000 0.814 240 S HN 0.463 nan 8.310 nan 0.000 0.477 241 H N 1.013 119.751 119.070 -0.553 0.000 2.551 241 H HA 0.287 4.794 4.556 -0.082 0.000 0.266 241 H C 0.322 175.216 175.328 -0.723 0.000 0.977 241 H CA 0.808 56.462 56.048 -0.656 0.000 1.163 241 H CB 0.187 29.328 29.762 -1.034 0.000 1.381 241 H HN 0.405 nan 8.280 nan 0.000 0.581 242 T N 0.000 114.184 114.554 -0.617 0.000 3.816 242 T HA 0.000 4.301 4.350 -0.082 0.000 0.228 242 T CA 0.000 61.644 62.100 -0.761 0.000 1.349 242 T CB 0.000 68.337 68.868 -0.885 0.000 0.612 242 T HN 0.000 nan 8.240 nan 0.000 0.658