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 1oe7_1_B DATA FIRST_RESID 5 DATA SEQUENCE HIKVIYFNGR GRAESIRMTL VAAGVNYEDE RISFQDWPKI KPTIPGGRLP DATA SEQUENCE AVKITDNHGH VKWMVESLAI ARYMAKKHHM MGGTEEEYYN VEKLIGQAED DATA SEQUENCE LEHEYYKTLM KPEEEKQKII KEILNGKVPV LLDIICESLK ASTGKLAVGD DATA SEQUENCE KVTLADLVLI AVIDHVTDLD KEFLTGKYPE IHKHRENLLA SSPRLAKYLS DATA SEQUENCE DRA 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.322 175.328 -0.009 0.000 0.993 5 H CA 0.000 56.039 56.048 -0.014 0.000 1.023 5 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 6 I N 4.872 125.197 120.570 -0.409 0.000 2.389 6 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 6 I C -0.541 175.439 176.117 -0.229 0.000 0.999 6 I CA -0.635 60.545 61.300 -0.199 0.000 1.129 6 I CB 1.629 39.585 38.000 -0.073 0.000 1.288 6 I HN 0.398 nan 8.210 nan 0.000 0.444 7 K N 5.761 126.099 120.400 -0.103 0.000 2.244 7 K HA 0.635 4.955 4.320 -0.000 0.000 0.260 7 K C -1.415 175.224 176.600 0.066 0.000 0.951 7 K CA -0.545 55.746 56.287 0.006 0.000 0.826 7 K CB 1.815 34.348 32.500 0.056 0.000 1.108 7 K HN 0.348 nan 8.250 nan 0.000 0.433 8 V N 6.403 126.404 119.914 0.145 0.000 2.370 8 V HA 0.384 4.504 4.120 -0.000 0.000 0.283 8 V C -0.242 176.034 176.094 0.303 0.000 1.023 8 V CA -0.670 61.713 62.300 0.137 0.000 0.857 8 V CB 1.097 32.922 31.823 0.004 0.000 0.985 8 V HN 0.679 nan 8.190 nan 0.000 0.443 9 I N 7.327 128.070 120.570 0.287 0.000 2.362 9 I HA 0.619 4.789 4.170 -0.000 0.000 0.289 9 I C -0.507 175.806 176.117 0.327 0.000 0.994 9 I CA -0.477 61.005 61.300 0.302 0.000 1.158 9 I CB 1.006 39.177 38.000 0.284 0.000 1.315 9 I HN 0.781 nan 8.210 nan 0.000 0.451 10 Y N 4.196 124.545 120.300 0.082 0.000 2.725 10 Y HA 0.534 5.084 4.550 0.000 0.000 0.333 10 Y C -0.487 175.451 175.900 0.064 0.000 1.242 10 Y CA -1.185 56.919 58.100 0.006 0.000 1.059 10 Y CB 0.730 39.157 38.460 -0.055 0.000 1.306 10 Y HN 0.395 nan 8.280 nan 0.000 0.454 11 F N -1.018 118.901 119.950 -0.051 0.000 2.619 11 F HA 0.537 5.064 4.527 0.000 0.000 0.281 11 F C -0.351 175.465 175.800 0.027 0.000 1.065 11 F CA -0.399 57.502 58.000 -0.165 0.000 1.304 11 F CB 0.028 38.901 39.000 -0.211 0.000 1.059 11 F HN 0.257 nan 8.300 nan 0.000 0.648 12 N N 1.239 119.839 118.700 -0.166 0.000 2.473 12 N HA 0.287 5.027 4.740 -0.000 0.000 0.291 12 N C 1.196 176.845 175.510 0.231 0.000 1.083 12 N CA 0.240 53.325 53.050 0.057 0.000 0.951 12 N CB 1.602 40.045 38.487 -0.074 0.000 1.164 12 N HN 0.304 nan 8.380 nan 0.000 0.480 13 G N 0.534 109.475 108.800 0.234 0.000 2.432 13 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 13 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 13 G C 0.739 175.676 174.900 0.062 0.000 1.135 13 G CA 0.889 46.106 45.100 0.195 0.000 0.767 13 G HN 0.346 nan 8.290 nan 0.000 0.550 14 R N -0.144 120.405 120.500 0.082 0.000 2.674 14 R HA 0.441 4.781 4.340 -0.000 0.000 0.270 14 R C 0.455 176.872 176.300 0.194 0.000 1.492 14 R CA 0.171 56.319 56.100 0.079 0.000 1.624 14 R CB 0.649 30.992 30.300 0.072 0.000 1.307 14 R HN 0.253 nan 8.270 nan 0.000 0.683 15 G N -0.527 108.321 108.800 0.080 0.000 3.135 15 G HA2 0.198 4.158 3.960 -0.000 0.000 0.159 15 G HA3 0.198 4.158 3.960 -0.000 0.000 0.159 15 G C 0.335 175.270 174.900 0.058 0.000 1.244 15 G CA -0.541 44.610 45.100 0.085 0.000 0.965 15 G HN 0.303 nan 8.290 nan 0.000 0.599 16 R N -0.313 120.180 120.500 -0.011 0.000 2.152 16 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 16 R C 2.563 178.834 176.300 -0.048 0.000 1.117 16 R CA 1.168 57.272 56.100 0.006 0.000 0.981 16 R CB -0.255 30.037 30.300 -0.013 0.000 0.870 16 R HN 0.381 nan 8.270 nan 0.000 0.451 17 A N 0.707 123.460 122.820 -0.111 0.000 2.168 17 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 17 A C 1.844 179.315 177.584 -0.188 0.000 1.152 17 A CA 0.999 52.938 52.037 -0.162 0.000 0.716 17 A CB -0.148 18.692 19.000 -0.267 0.000 0.794 17 A HN 0.163 nan 8.150 nan 0.000 0.465 18 E N 1.027 121.144 120.200 -0.138 0.000 2.118 18 E HA -0.178 4.171 4.350 -0.000 0.000 0.195 18 E C 2.246 178.764 176.600 -0.137 0.000 0.992 18 E CA 1.709 58.036 56.400 -0.122 0.000 0.804 18 E CB -0.348 29.307 29.700 -0.074 0.000 0.741 18 E HN 0.702 nan 8.360 nan 0.000 0.458 19 S N -0.274 115.361 115.700 -0.109 0.000 2.383 19 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 19 S C 2.085 176.603 174.600 -0.137 0.000 1.030 19 S CA 1.406 59.544 58.200 -0.103 0.000 1.002 19 S CB -0.592 62.573 63.200 -0.057 0.000 0.829 19 S HN 0.349 nan 8.310 nan 0.000 0.467 20 I N 1.321 121.794 120.570 -0.162 0.000 2.277 20 I HA -0.075 4.095 4.170 -0.000 0.000 0.243 20 I C 3.119 179.024 176.117 -0.354 0.000 1.094 20 I CA 0.992 62.169 61.300 -0.205 0.000 1.393 20 I CB -0.311 37.575 38.000 -0.188 0.000 1.078 20 I HN 0.219 nan 8.210 nan 0.000 0.417 21 R N 0.600 120.846 120.500 -0.423 0.000 2.073 21 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 21 R C 2.343 178.319 176.300 -0.540 0.000 1.134 21 R CA 1.526 57.260 56.100 -0.610 0.000 0.952 21 R CB -0.382 29.661 30.300 -0.430 0.000 0.850 21 R HN 0.325 nan 8.270 nan 0.000 0.433 22 M N -0.157 119.187 119.600 -0.426 0.000 2.213 22 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 22 M C 2.065 178.208 176.300 -0.261 0.000 1.062 22 M CA 1.513 56.587 55.300 -0.376 0.000 1.105 22 M CB -0.292 32.181 32.600 -0.212 0.000 1.385 22 M HN 0.132 nan 8.290 nan 0.000 0.417 23 T N 1.230 115.655 114.554 -0.215 0.000 2.821 23 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 23 T C 1.805 176.390 174.700 -0.192 0.000 1.046 23 T CA 1.090 63.094 62.100 -0.160 0.000 1.139 23 T CB -0.259 68.539 68.868 -0.117 0.000 0.871 23 T HN 0.336 nan 8.240 nan 0.000 0.454 24 L N 0.513 121.590 121.223 -0.242 0.000 2.093 24 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 24 L C 2.654 179.437 176.870 -0.144 0.000 1.085 24 L CA 0.700 55.414 54.840 -0.210 0.000 0.755 24 L CB -0.710 41.201 42.059 -0.246 0.000 0.904 24 L HN 0.122 nan 8.230 nan 0.000 0.435 25 V N 0.365 120.180 119.914 -0.165 0.000 2.295 25 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 25 V C 2.760 178.785 176.094 -0.114 0.000 1.049 25 V CA 1.928 64.151 62.300 -0.129 0.000 1.024 25 V CB -0.794 30.858 31.823 -0.285 0.000 0.648 25 V HN 0.482 nan 8.190 nan 0.000 0.447 26 A N -0.383 122.356 122.820 -0.134 0.000 2.015 26 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 26 A C 2.219 179.743 177.584 -0.099 0.000 1.163 26 A CA 1.730 53.710 52.037 -0.095 0.000 0.646 26 A CB -0.484 18.467 19.000 -0.081 0.000 0.806 26 A HN 0.583 nan 8.150 nan 0.000 0.448 27 A N -1.789 120.933 122.820 -0.162 0.000 2.218 27 A HA 0.421 4.741 4.320 -0.000 0.000 0.209 27 A C 1.719 179.186 177.584 -0.194 0.000 1.168 27 A CA 1.122 53.014 52.037 -0.243 0.000 0.804 27 A CB -0.801 17.845 19.000 -0.591 0.000 0.834 27 A HN 1.847 nan 8.150 nan 0.000 0.482 28 G N -1.102 107.623 108.800 -0.125 0.000 2.160 28 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.244 28 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.244 28 G C -0.033 174.821 174.900 -0.078 0.000 1.022 28 G CA 0.223 45.278 45.100 -0.075 0.000 0.741 28 G HN 0.817 nan 8.290 nan 0.000 0.508 29 V N 1.172 121.029 119.914 -0.094 0.000 2.370 29 V HA 0.419 4.539 4.120 -0.000 0.000 0.283 29 V C 0.307 176.428 176.094 0.046 0.000 1.023 29 V CA -1.282 60.984 62.300 -0.057 0.000 0.857 29 V CB 1.535 33.285 31.823 -0.123 0.000 0.985 29 V HN 0.353 nan 8.190 nan 0.000 0.443 30 N N 3.693 122.405 118.700 0.021 0.000 2.515 30 N HA 0.574 5.314 4.740 -0.000 0.000 0.279 30 N C -0.827 174.700 175.510 0.030 0.000 1.164 30 N CA -0.078 52.958 53.050 -0.023 0.000 0.982 30 N CB 1.713 40.159 38.487 -0.069 0.000 1.170 30 N HN 0.744 nan 8.380 nan 0.000 0.474 31 Y N -2.354 117.887 120.300 -0.099 0.000 2.689 31 Y HA 0.458 5.008 4.550 0.001 0.000 0.333 31 Y C -0.845 174.989 175.900 -0.109 0.000 1.208 31 Y CA -1.241 56.770 58.100 -0.148 0.000 1.055 31 Y CB 0.947 39.333 38.460 -0.123 0.000 1.304 31 Y HN 0.388 nan 8.280 nan 0.000 0.455 32 E N 1.198 121.394 120.200 -0.007 0.000 2.183 32 E HA 0.262 4.612 4.350 -0.000 0.000 0.271 32 E C -1.523 175.207 176.600 0.218 0.000 0.919 32 E CA -0.800 55.616 56.400 0.026 0.000 0.781 32 E CB 1.157 30.891 29.700 0.057 0.000 1.140 32 E HN 0.653 nan 8.360 nan 0.000 0.402 33 D N 3.432 123.968 120.400 0.227 0.000 2.295 33 D HA 0.112 4.752 4.640 -0.000 0.000 0.248 33 D C -0.803 175.684 176.300 0.313 0.000 1.154 33 D CA 0.085 54.308 54.000 0.373 0.000 0.857 33 D CB 1.408 42.426 40.800 0.364 0.000 1.117 33 D HN 0.451 nan 8.370 nan 0.000 0.468 34 E N 2.746 123.140 120.200 0.323 0.000 2.235 34 E HA 0.211 4.561 4.350 -0.000 0.000 0.252 34 E C -0.870 175.677 176.600 -0.088 0.000 0.886 34 E CA -0.847 55.637 56.400 0.140 0.000 0.767 34 E CB 0.902 30.691 29.700 0.148 0.000 1.205 34 E HN 0.189 nan 8.360 nan 0.000 0.421 35 R N 5.383 125.738 120.500 -0.241 0.000 2.265 35 R HA 0.333 4.673 4.340 -0.000 0.000 0.319 35 R C -0.608 175.565 176.300 -0.212 0.000 1.006 35 R CA -0.644 55.109 56.100 -0.578 0.000 0.880 35 R CB 0.661 30.655 30.300 -0.509 0.000 1.077 35 R HN 0.514 nan 8.270 nan 0.000 0.454 36 I N 4.163 124.625 120.570 -0.179 0.000 2.331 36 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 36 I C 0.642 176.775 176.117 0.027 0.000 0.998 36 I CA -0.173 61.125 61.300 -0.003 0.000 1.267 36 I CB 1.117 39.164 38.000 0.079 0.000 1.386 36 I HN 0.707 nan 8.210 nan 0.000 0.476 37 S N 5.344 121.083 115.700 0.065 0.000 2.617 37 S HA 0.225 4.695 4.470 -0.000 0.000 0.269 37 S C 1.018 175.704 174.600 0.143 0.000 1.292 37 S CA -0.480 57.781 58.200 0.100 0.000 1.010 37 S CB 0.992 64.254 63.200 0.103 0.000 0.944 37 S HN 0.564 nan 8.310 nan 0.000 0.536 38 F N 2.373 122.318 119.950 -0.009 0.000 2.126 38 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 38 F C 2.740 178.569 175.800 0.048 0.000 1.096 38 F CA 2.071 60.059 58.000 -0.020 0.000 1.255 38 F CB -0.345 38.628 39.000 -0.045 0.000 0.997 38 F HN 0.755 nan 8.300 nan 0.000 0.479 39 Q N -0.365 119.591 119.800 0.261 0.000 2.181 39 Q HA -0.217 4.123 4.340 -0.000 0.000 0.205 39 Q C 0.843 176.877 176.000 0.058 0.000 0.980 39 Q CA 1.841 57.727 55.803 0.138 0.000 0.862 39 Q CB -0.800 28.022 28.738 0.140 0.000 0.905 39 Q HN 0.434 nan 8.270 nan 0.000 0.429 40 D N -0.623 119.825 120.400 0.081 0.000 2.349 40 D HA -0.002 4.638 4.640 -0.000 0.000 0.214 40 D C 1.258 177.616 176.300 0.097 0.000 1.063 40 D CA -0.146 53.895 54.000 0.068 0.000 0.847 40 D CB -0.409 40.442 40.800 0.086 0.000 0.933 40 D HN 0.370 nan 8.370 nan 0.000 0.513 41 W N 2.051 123.268 121.300 -0.139 0.000 2.338 41 W HA -0.115 4.544 4.660 -0.000 0.000 0.304 41 W C -1.310 175.115 176.519 -0.156 0.000 1.212 41 W CA 0.827 58.073 57.345 -0.165 0.000 1.264 41 W CB -0.782 28.522 29.460 -0.261 0.000 1.142 41 W HN 0.026 nan 8.180 nan 0.000 0.512 42 P HA -0.253 nan 4.420 nan 0.000 0.215 42 P C 1.315 178.417 177.300 -0.330 0.000 1.157 42 P CA 3.167 66.042 63.100 -0.375 0.000 0.874 42 P CB -0.402 31.161 31.700 -0.230 0.000 0.790 43 K N -1.412 118.865 120.400 -0.205 0.000 2.314 43 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 43 K C 1.615 178.117 176.600 -0.164 0.000 1.045 43 K CA 0.836 57.025 56.287 -0.164 0.000 0.988 43 K CB -0.339 32.111 32.500 -0.084 0.000 0.783 43 K HN 0.038 nan 8.250 nan 0.000 0.484 44 I N 2.275 122.751 120.570 -0.156 0.000 2.716 44 I HA -0.063 4.107 4.170 -0.000 0.000 0.259 44 I C 2.353 178.311 176.117 -0.265 0.000 1.172 44 I CA 0.790 62.042 61.300 -0.080 0.000 1.478 44 I CB -0.724 37.359 38.000 0.138 0.000 1.104 44 I HN 0.285 nan 8.210 nan 0.000 0.439 45 K N 2.189 122.129 120.400 -0.766 0.000 2.034 45 K HA -0.176 4.144 4.320 -0.000 0.000 0.214 45 K C -0.683 175.631 176.600 -0.476 0.000 1.051 45 K CA 2.058 57.706 56.287 -1.066 0.000 0.931 45 K CB -0.813 30.742 32.500 -1.576 0.000 0.715 45 K HN 0.178 nan 8.250 nan 0.000 0.446 46 P HA -0.091 nan 4.420 nan 0.000 0.230 46 P C 0.845 178.035 177.300 -0.184 0.000 1.158 46 P CA 1.378 64.340 63.100 -0.230 0.000 0.769 46 P CB -0.109 31.477 31.700 -0.189 0.000 0.807 47 T N -3.890 110.566 114.554 -0.165 0.000 3.100 47 T HA 0.093 4.443 4.350 -0.000 0.000 0.253 47 T C 0.860 175.418 174.700 -0.237 0.000 1.118 47 T CA 0.092 62.119 62.100 -0.122 0.000 1.058 47 T CB -0.350 68.512 68.868 -0.009 0.000 0.953 47 T HN -0.169 nan 8.240 nan 0.000 0.515 48 I N 3.076 123.493 120.570 -0.256 0.000 2.354 48 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 48 I C -2.609 173.254 176.117 -0.424 0.000 0.989 48 I CA -3.540 57.513 61.300 -0.411 0.000 1.188 48 I CB 1.164 39.145 38.000 -0.032 0.000 1.342 48 I HN -0.043 nan 8.210 nan 0.000 0.457 49 P HA 0.207 nan 4.420 nan 0.000 0.262 49 P C 0.907 178.099 177.300 -0.179 0.000 1.199 49 P CA 0.560 63.432 63.100 -0.379 0.000 0.763 49 P CB 0.540 31.983 31.700 -0.429 0.000 0.790 50 G N 3.106 111.836 108.800 -0.116 0.000 2.234 50 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.235 50 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.235 50 G C 0.812 175.707 174.900 -0.009 0.000 0.997 50 G CA 0.297 45.370 45.100 -0.045 0.000 0.623 50 G HN 1.009 nan 8.290 nan 0.000 0.514 51 G N -0.378 108.410 108.800 -0.019 0.000 2.249 51 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.273 51 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.273 51 G C 0.136 175.184 174.900 0.247 0.000 1.036 51 G CA 1.402 46.529 45.100 0.044 0.000 0.824 51 G HN 1.247 nan 8.290 nan 0.000 0.504 52 R N -1.257 119.394 120.500 0.251 0.000 2.626 52 R HA 0.638 4.978 4.340 -0.000 0.000 0.274 52 R C -0.257 176.161 176.300 0.196 0.000 1.031 52 R CA -0.971 55.284 56.100 0.258 0.000 0.898 52 R CB 1.573 31.960 30.300 0.145 0.000 1.222 52 R HN 0.143 nan 8.270 nan 0.000 0.455 53 L N 2.598 123.897 121.223 0.126 0.000 2.358 53 L HA 0.598 4.938 4.340 -0.000 0.000 0.268 53 L C -1.945 174.959 176.870 0.056 0.000 1.032 53 L CA -2.175 52.726 54.840 0.101 0.000 0.805 53 L CB 1.456 43.550 42.059 0.058 0.000 1.253 53 L HN 0.325 nan 8.230 nan 0.000 0.452 54 P HA 0.379 nan 4.420 nan 0.000 0.276 54 P C -1.376 176.003 177.300 0.131 0.000 1.244 54 P CA -0.379 62.773 63.100 0.086 0.000 0.801 54 P CB 1.385 33.113 31.700 0.047 0.000 1.006 55 A N 0.915 123.852 122.820 0.194 0.000 2.515 55 A HA 0.671 4.991 4.320 -0.000 0.000 0.296 55 A C -1.328 176.401 177.584 0.242 0.000 1.094 55 A CA -0.661 51.532 52.037 0.259 0.000 0.718 55 A CB 1.527 20.761 19.000 0.391 0.000 1.307 55 A HN 0.291 nan 8.150 nan 0.000 0.408 56 V N 1.645 121.685 119.914 0.209 0.000 2.487 56 V HA 0.469 4.589 4.120 -0.000 0.000 0.298 56 V C -0.166 175.904 176.094 -0.040 0.000 1.028 56 V CA -0.600 61.746 62.300 0.078 0.000 0.860 56 V CB 1.745 33.581 31.823 0.023 0.000 0.991 56 V HN 0.876 nan 8.190 nan 0.000 0.427 57 K N 5.588 125.857 120.400 -0.220 0.000 2.265 57 K HA 0.676 4.996 4.320 -0.000 0.000 0.267 57 K C -1.330 175.081 176.600 -0.315 0.000 0.994 57 K CA -0.547 55.373 56.287 -0.612 0.000 0.860 57 K CB 1.178 33.142 32.500 -0.893 0.000 1.099 57 K HN 0.639 nan 8.250 nan 0.000 0.448 58 I N 3.501 123.906 120.570 -0.275 0.000 2.355 58 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 58 I C -0.481 175.573 176.117 -0.105 0.000 0.999 58 I CA -0.631 60.593 61.300 -0.126 0.000 1.163 58 I CB 2.118 40.079 38.000 -0.066 0.000 1.316 58 I HN 0.498 nan 8.210 nan 0.000 0.454 59 T N 4.663 119.199 114.554 -0.031 0.000 2.772 59 T HA 0.263 4.613 4.350 -0.000 0.000 0.288 59 T C -0.247 174.452 174.700 -0.001 0.000 0.994 59 T CA -0.733 61.355 62.100 -0.019 0.000 0.951 59 T CB 0.826 69.686 68.868 -0.013 0.000 0.933 59 T HN 0.635 nan 8.240 nan 0.000 0.447 60 D N 2.318 122.704 120.400 -0.025 0.000 2.440 60 D HA 0.081 4.721 4.640 -0.000 0.000 0.269 60 D C 1.334 177.560 176.300 -0.123 0.000 1.249 60 D CA -0.619 53.343 54.000 -0.063 0.000 1.055 60 D CB 0.238 40.994 40.800 -0.074 0.000 1.104 60 D HN 0.368 nan 8.370 nan 0.000 0.561 61 N N -0.680 117.899 118.700 -0.202 0.000 2.132 61 N HA -0.278 4.462 4.740 -0.000 0.000 0.191 61 N C 0.949 176.319 175.510 -0.234 0.000 1.015 61 N CA 1.825 54.727 53.050 -0.247 0.000 0.864 61 N CB -1.012 37.251 38.487 -0.374 0.000 1.006 61 N HN 0.619 nan 8.380 nan 0.000 0.430 62 H N -1.783 117.179 119.070 -0.180 0.000 2.529 62 H HA 0.380 4.936 4.556 -0.000 0.000 0.277 62 H C 1.019 176.092 175.328 -0.424 0.000 1.004 62 H CA -0.158 55.707 56.048 -0.304 0.000 1.167 62 H CB 0.333 29.841 29.762 -0.423 0.000 1.445 62 H HN 0.467 nan 8.280 nan 0.000 0.554 63 G N 0.794 109.478 108.800 -0.194 0.000 2.159 63 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 63 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 63 G C -0.218 174.639 174.900 -0.072 0.000 0.977 63 G CA -0.161 44.864 45.100 -0.125 0.000 0.652 63 G HN 0.574 nan 8.290 nan 0.000 0.531 64 H N -0.637 118.461 119.070 0.045 0.000 2.652 64 H HA 0.504 5.060 4.556 -0.000 0.000 0.349 64 H C 0.140 175.467 175.328 -0.002 0.000 1.099 64 H CA -0.441 55.630 56.048 0.037 0.000 1.417 64 H CB 1.639 31.435 29.762 0.057 0.000 1.457 64 H HN 0.139 nan 8.280 nan 0.000 0.568 65 V N 3.437 123.427 119.914 0.127 0.000 2.513 65 V HA 0.265 4.385 4.120 -0.000 0.000 0.299 65 V C -0.060 176.025 176.094 -0.015 0.000 1.035 65 V CA -0.843 61.444 62.300 -0.021 0.000 0.889 65 V CB 1.583 33.364 31.823 -0.070 0.000 0.988 65 V HN 0.711 nan 8.190 nan 0.000 0.440 66 K N 2.847 123.186 120.400 -0.103 0.000 2.259 66 K HA 0.513 4.833 4.320 -0.000 0.000 0.252 66 K C -1.584 174.942 176.600 -0.122 0.000 0.936 66 K CA -0.486 55.784 56.287 -0.029 0.000 0.810 66 K CB 2.328 34.820 32.500 -0.014 0.000 1.143 66 K HN 0.583 nan 8.250 nan 0.000 0.427 67 W N 2.720 124.026 121.300 0.010 0.000 2.627 67 W HA 0.487 5.147 4.660 -0.001 0.000 0.339 67 W C -0.266 176.242 176.519 -0.018 0.000 1.058 67 W CA -0.649 56.703 57.345 0.011 0.000 1.223 67 W CB 1.394 30.867 29.460 0.021 0.000 1.389 67 W HN 0.202 nan 8.180 nan 0.000 0.541 68 M N 3.874 123.623 119.600 0.248 0.000 2.327 68 M HA 0.563 5.042 4.480 -0.000 0.000 0.298 68 M C -0.584 175.811 176.300 0.159 0.000 1.065 68 M CA -1.101 54.269 55.300 0.118 0.000 0.916 68 M CB 1.660 34.262 32.600 0.003 0.000 1.630 68 M HN 0.232 nan 8.290 nan 0.000 0.442 69 V N -0.668 119.310 119.914 0.107 0.000 3.126 69 V HA 0.899 5.019 4.120 -0.000 0.000 0.314 69 V C -0.744 175.388 176.094 0.063 0.000 1.138 69 V CA -0.833 61.525 62.300 0.098 0.000 1.034 69 V CB 1.872 33.744 31.823 0.082 0.000 1.075 69 V HN 0.946 nan 8.190 nan 0.000 0.442 70 E N 0.923 121.161 120.200 0.063 0.000 7.104 70 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 70 E C 0.755 177.386 176.600 0.051 0.000 1.022 70 E CA 0.812 57.245 56.400 0.055 0.000 1.596 70 E CB -1.192 28.537 29.700 0.049 0.000 0.920 70 E HN 1.766 nan 8.360 nan 0.000 0.283 71 S N 3.885 119.613 115.700 0.047 0.000 2.359 71 S HA -0.228 4.242 4.470 -0.000 0.000 0.223 71 S C 1.826 176.446 174.600 0.032 0.000 1.039 71 S CA 1.506 59.725 58.200 0.032 0.000 1.042 71 S CB -0.259 62.954 63.200 0.021 0.000 0.915 71 S HN 0.554 nan 8.310 nan 0.000 0.439 72 L N 0.929 122.180 121.223 0.046 0.000 2.492 72 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 72 L C 2.869 179.772 176.870 0.055 0.000 1.132 72 L CA 0.556 55.422 54.840 0.044 0.000 0.850 72 L CB -0.531 41.557 42.059 0.049 0.000 0.966 72 L HN 0.504 nan 8.230 nan 0.000 0.454 73 A N 0.314 123.170 122.820 0.059 0.000 1.930 73 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 73 A C 2.135 179.771 177.584 0.087 0.000 1.176 73 A CA 0.966 53.045 52.037 0.071 0.000 0.632 73 A CB -0.312 18.720 19.000 0.054 0.000 0.819 73 A HN 0.307 nan 8.150 nan 0.000 0.445 74 I N -0.145 120.464 120.570 0.065 0.000 2.202 74 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 74 I C 2.952 179.134 176.117 0.109 0.000 1.091 74 I CA 1.120 62.466 61.300 0.076 0.000 1.368 74 I CB -0.304 37.719 38.000 0.037 0.000 1.058 74 I HN 0.335 nan 8.210 nan 0.000 0.410 75 A N 0.552 123.405 122.820 0.054 0.000 1.933 75 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 75 A C 2.390 180.008 177.584 0.056 0.000 1.175 75 A CA 1.381 53.437 52.037 0.032 0.000 0.628 75 A CB -0.514 18.482 19.000 -0.006 0.000 0.814 75 A HN 0.311 nan 8.150 nan 0.000 0.444 76 R N -2.444 118.104 120.500 0.080 0.000 2.148 76 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 76 R C 2.034 178.391 176.300 0.095 0.000 1.088 76 R CA 1.295 57.445 56.100 0.083 0.000 0.985 76 R CB -0.334 30.029 30.300 0.105 0.000 0.880 76 R HN 0.757 nan 8.270 nan 0.000 0.451 77 Y N 1.035 121.342 120.300 0.011 0.000 2.163 77 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 77 Y C 2.137 178.034 175.900 -0.005 0.000 1.136 77 Y CA 1.601 59.700 58.100 -0.001 0.000 1.147 77 Y CB -0.064 38.398 38.460 0.004 0.000 0.987 77 Y HN -0.117 nan 8.280 nan 0.000 0.509 78 M N -0.047 119.603 119.600 0.083 0.000 2.117 78 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 78 M C 2.476 178.771 176.300 -0.009 0.000 1.065 78 M CA 1.622 56.927 55.300 0.008 0.000 1.114 78 M CB -0.534 32.113 32.600 0.078 0.000 1.361 78 M HN 0.457 nan 8.290 nan 0.000 0.408 79 A N 0.637 123.449 122.820 -0.013 0.000 1.877 79 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 79 A C 2.105 179.643 177.584 -0.075 0.000 1.186 79 A CA 2.089 54.119 52.037 -0.013 0.000 0.620 79 A CB -0.574 18.427 19.000 0.003 0.000 0.822 79 A HN 0.342 nan 8.150 nan 0.000 0.443 80 K N 0.406 120.732 120.400 -0.123 0.000 2.032 80 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 80 K C 1.878 178.271 176.600 -0.344 0.000 1.048 80 K CA 2.111 58.285 56.287 -0.187 0.000 0.927 80 K CB -0.314 32.084 32.500 -0.170 0.000 0.712 80 K HN 0.450 nan 8.250 nan 0.000 0.441 81 K N -0.643 119.485 120.400 -0.453 0.000 2.147 81 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 81 K C 0.711 176.830 176.600 -0.801 0.000 1.049 81 K CA 1.190 57.101 56.287 -0.627 0.000 0.936 81 K CB -0.121 31.966 32.500 -0.689 0.000 0.722 81 K HN 0.423 nan 8.250 nan 0.000 0.446 82 H N -0.259 118.596 119.070 -0.358 0.000 2.524 82 H HA 0.113 4.670 4.556 0.001 0.000 0.297 82 H C -0.708 174.488 175.328 -0.221 0.000 1.115 82 H CA -0.131 55.741 56.048 -0.295 0.000 1.027 82 H CB -0.082 29.609 29.762 -0.119 0.000 1.591 82 H HN 0.333 nan 8.280 nan 0.000 0.543 83 H N -0.253 118.815 119.070 -0.003 0.000 2.791 83 H HA -0.157 4.397 4.556 -0.003 0.000 0.302 83 H C 0.682 176.020 175.328 0.017 0.000 1.198 83 H CA 0.762 56.810 56.048 -0.001 0.000 1.145 83 H CB -1.424 28.340 29.762 0.004 0.000 1.385 83 H HN 0.442 nan 8.280 nan 0.000 0.409 84 M N -0.097 119.539 119.600 0.060 0.000 2.692 84 M HA 0.202 4.682 4.480 -0.000 0.000 0.372 84 M C 0.442 176.772 176.300 0.050 0.000 1.192 84 M CA 0.062 55.396 55.300 0.056 0.000 0.928 84 M CB 0.585 33.206 32.600 0.034 0.000 1.366 84 M HN 0.189 nan 8.290 nan 0.000 0.517 85 M N 0.429 120.067 119.600 0.064 0.000 2.589 85 M HA 0.388 4.868 4.480 -0.000 0.000 0.344 85 M C 0.480 176.879 176.300 0.165 0.000 1.168 85 M CA 0.041 55.410 55.300 0.116 0.000 0.956 85 M CB 0.158 32.840 32.600 0.136 0.000 1.370 85 M HN 0.347 nan 8.290 nan 0.000 0.518 86 G N -0.243 108.625 108.800 0.114 0.000 2.662 86 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 86 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 86 G C 0.330 175.288 174.900 0.096 0.000 1.271 86 G CA -0.486 44.680 45.100 0.110 0.000 0.816 86 G HN 0.418 nan 8.290 nan 0.000 0.608 87 G N -0.952 107.895 108.800 0.079 0.000 3.126 87 G HA2 0.620 4.580 3.960 -0.000 0.000 0.224 87 G HA3 0.620 4.580 3.960 -0.000 0.000 0.224 87 G C 0.736 175.667 174.900 0.051 0.000 1.142 87 G CA 1.759 46.895 45.100 0.060 0.000 0.759 87 G HN 1.981 nan 8.290 nan 0.000 0.550 88 T N -4.004 110.591 114.554 0.068 0.000 2.841 88 T HA 0.442 4.792 4.350 -0.000 0.000 0.296 88 T C 0.424 175.189 174.700 0.108 0.000 1.166 88 T CA -0.511 61.628 62.100 0.066 0.000 1.007 88 T CB 2.426 71.332 68.868 0.063 0.000 1.253 88 T HN -0.075 nan 8.240 nan 0.000 0.511 89 E N 0.184 120.445 120.200 0.101 0.000 2.110 89 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 89 E C 1.644 178.386 176.600 0.237 0.000 0.988 89 E CA 1.449 57.948 56.400 0.165 0.000 0.804 89 E CB -0.025 29.742 29.700 0.111 0.000 0.745 89 E HN 0.713 nan 8.360 nan 0.000 0.458 90 E N 0.724 121.023 120.200 0.166 0.000 2.077 90 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 90 E C 1.796 178.508 176.600 0.185 0.000 0.989 90 E CA 1.024 57.530 56.400 0.176 0.000 0.800 90 E CB -0.026 29.742 29.700 0.114 0.000 0.746 90 E HN 0.267 nan 8.360 nan 0.000 0.452 91 E N -0.609 119.676 120.200 0.142 0.000 2.106 91 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 91 E C 1.835 178.505 176.600 0.117 0.000 0.984 91 E CA 0.848 57.311 56.400 0.105 0.000 0.806 91 E CB -0.180 29.573 29.700 0.089 0.000 0.750 91 E HN 0.322 nan 8.360 nan 0.000 0.458 92 Y N 0.491 120.820 120.300 0.048 0.000 2.181 92 Y HA -0.319 4.234 4.550 0.004 0.000 0.288 92 Y C 2.068 177.989 175.900 0.036 0.000 1.146 92 Y CA 1.760 59.881 58.100 0.035 0.000 1.164 92 Y CB -0.684 37.806 38.460 0.049 0.000 0.982 92 Y HN 0.124 nan 8.280 nan 0.000 0.515 93 Y N 1.022 121.247 120.300 -0.125 0.000 2.128 93 Y HA -0.295 4.254 4.550 -0.001 0.000 0.284 93 Y C 2.196 178.000 175.900 -0.161 0.000 1.154 93 Y CA 2.226 60.208 58.100 -0.197 0.000 1.149 93 Y CB -0.636 37.791 38.460 -0.055 0.000 0.976 93 Y HN 0.134 nan 8.280 nan 0.000 0.505 94 N N 0.027 118.468 118.700 -0.431 0.000 2.270 94 N HA -0.143 4.597 4.740 -0.000 0.000 0.181 94 N C 1.908 177.211 175.510 -0.344 0.000 1.016 94 N CA 1.359 54.136 53.050 -0.456 0.000 0.870 94 N CB -0.251 38.147 38.487 -0.149 0.000 0.979 94 N HN 0.324 nan 8.380 nan 0.000 0.431 95 V N 2.123 121.890 119.914 -0.244 0.000 2.261 95 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 95 V C 2.283 178.227 176.094 -0.249 0.000 1.047 95 V CA 1.543 63.736 62.300 -0.180 0.000 1.015 95 V CB -0.325 31.444 31.823 -0.090 0.000 0.642 95 V HN 0.228 nan 8.190 nan 0.000 0.446 96 E N 0.006 119.988 120.200 -0.363 0.000 2.110 96 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 96 E C 2.192 178.612 176.600 -0.301 0.000 0.988 96 E CA 1.320 57.520 56.400 -0.333 0.000 0.804 96 E CB -0.299 29.154 29.700 -0.411 0.000 0.745 96 E HN 0.584 nan 8.360 nan 0.000 0.458 97 K N 0.609 120.740 120.400 -0.448 0.000 2.044 97 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 97 K C 2.213 178.675 176.600 -0.229 0.000 1.049 97 K CA 1.175 57.236 56.287 -0.376 0.000 0.927 97 K CB -0.167 31.988 32.500 -0.575 0.000 0.713 97 K HN 0.019 nan 8.250 nan 0.000 0.443 98 L N 1.287 122.376 121.223 -0.224 0.000 2.156 98 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 98 L C 1.941 178.730 176.870 -0.135 0.000 1.095 98 L CA 1.215 55.956 54.840 -0.164 0.000 0.770 98 L CB -0.150 41.812 42.059 -0.162 0.000 0.914 98 L HN 0.246 nan 8.230 nan 0.000 0.439 99 I N -0.651 119.840 120.570 -0.132 0.000 2.208 99 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 99 I C 2.361 178.434 176.117 -0.074 0.000 1.097 99 I CA 1.484 62.728 61.300 -0.095 0.000 1.363 99 I CB -0.974 36.978 38.000 -0.081 0.000 1.051 99 I HN 0.406 nan 8.210 nan 0.000 0.413 100 G N -0.422 108.325 108.800 -0.088 0.000 2.448 100 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 100 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 100 G C 1.568 176.435 174.900 -0.056 0.000 1.135 100 G CA 0.244 45.307 45.100 -0.062 0.000 0.784 100 G HN 0.399 nan 8.290 nan 0.000 0.543 101 Q N 0.021 119.776 119.800 -0.074 0.000 2.096 101 Q HA 0.161 4.501 4.340 -0.000 0.000 0.197 101 Q C 2.998 178.957 176.000 -0.069 0.000 0.964 101 Q CA 1.031 56.793 55.803 -0.069 0.000 0.838 101 Q CB -0.165 28.524 28.738 -0.081 0.000 0.906 101 Q HN 0.439 nan 8.270 nan 0.000 0.444 102 A N 1.183 123.954 122.820 -0.082 0.000 1.902 102 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 102 A C 1.909 179.462 177.584 -0.052 0.000 1.181 102 A CA 1.242 53.226 52.037 -0.087 0.000 0.623 102 A CB -0.295 18.646 19.000 -0.098 0.000 0.818 102 A HN 0.189 nan 8.150 nan 0.000 0.443 103 E N 0.186 120.378 120.200 -0.014 0.000 2.204 103 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 103 E C 1.208 177.881 176.600 0.121 0.000 0.989 103 E CA 1.092 57.535 56.400 0.071 0.000 0.824 103 E CB -0.280 29.469 29.700 0.082 0.000 0.756 103 E HN 0.548 nan 8.360 nan 0.000 0.477 104 D N 0.484 120.902 120.400 0.030 0.000 2.144 104 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 104 D C 1.965 178.276 176.300 0.018 0.000 0.978 104 D CA 0.375 54.392 54.000 0.028 0.000 0.833 104 D CB -0.107 40.687 40.800 -0.010 0.000 0.961 104 D HN 0.110 nan 8.370 nan 0.000 0.470 105 L N 1.129 122.332 121.223 -0.033 0.000 2.072 105 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 105 L C 2.001 178.808 176.870 -0.105 0.000 1.079 105 L CA 1.665 56.464 54.840 -0.069 0.000 0.752 105 L CB -0.602 41.396 42.059 -0.102 0.000 0.906 105 L HN -0.199 nan 8.230 nan 0.000 0.436 106 E N -0.733 119.374 120.200 -0.156 0.000 2.130 106 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 106 E C 2.111 178.298 176.600 -0.689 0.000 0.998 106 E CA 1.650 57.821 56.400 -0.383 0.000 0.806 106 E CB -0.201 29.261 29.700 -0.397 0.000 0.738 106 E HN 0.674 nan 8.360 nan 0.000 0.459 107 H N -0.123 118.751 119.070 -0.326 0.000 2.421 107 H HA -0.046 4.510 4.556 0.000 0.000 0.298 107 H C 1.796 177.069 175.328 -0.092 0.000 1.087 107 H CA 1.522 57.472 56.048 -0.164 0.000 1.330 107 H CB 0.206 29.957 29.762 -0.018 0.000 1.388 107 H HN 0.157 nan 8.280 nan 0.000 0.526 108 E N -0.115 120.068 120.200 -0.028 0.000 2.047 108 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 108 E C 2.023 178.598 176.600 -0.042 0.000 0.987 108 E CA 0.912 57.299 56.400 -0.022 0.000 0.799 108 E CB -0.632 29.051 29.700 -0.028 0.000 0.752 108 E HN 0.602 nan 8.360 nan 0.000 0.449 109 Y N 0.885 121.061 120.300 -0.206 0.000 2.128 109 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 109 Y C 2.093 177.925 175.900 -0.114 0.000 1.154 109 Y CA 1.685 59.666 58.100 -0.199 0.000 1.149 109 Y CB -0.773 37.537 38.460 -0.251 0.000 0.976 109 Y HN 0.068 nan 8.280 nan 0.000 0.505 110 Y N 0.669 120.809 120.300 -0.268 0.000 2.384 110 Y HA -0.247 4.303 4.550 -0.001 0.000 0.289 110 Y C 2.224 177.954 175.900 -0.282 0.000 1.152 110 Y CA 0.920 58.795 58.100 -0.374 0.000 1.258 110 Y CB -0.221 38.077 38.460 -0.270 0.000 0.979 110 Y HN 0.141 nan 8.280 nan 0.000 0.549 111 K N -0.224 120.153 120.400 -0.039 0.000 2.360 111 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 111 K C 1.940 178.487 176.600 -0.088 0.000 1.046 111 K CA 1.626 57.888 56.287 -0.041 0.000 0.945 111 K CB -0.298 32.190 32.500 -0.020 0.000 0.750 111 K HN 0.364 nan 8.250 nan 0.000 0.464 112 T N -1.501 112.956 114.554 -0.162 0.000 3.081 112 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 112 T C 0.742 175.326 174.700 -0.193 0.000 1.100 112 T CA -0.201 61.799 62.100 -0.167 0.000 1.038 112 T CB -0.013 68.742 68.868 -0.189 0.000 0.962 112 T HN -0.075 nan 8.240 nan 0.000 0.516 113 L N 1.093 122.178 121.223 -0.231 0.000 2.421 113 L HA 0.446 4.786 4.340 -0.000 0.000 0.263 113 L C 0.783 177.590 176.870 -0.105 0.000 1.122 113 L CA -0.894 53.825 54.840 -0.203 0.000 0.804 113 L CB 0.314 42.222 42.059 -0.250 0.000 1.150 113 L HN 0.228 nan 8.230 nan 0.000 0.457 114 M N 1.116 120.672 119.600 -0.074 0.000 2.217 114 M HA -0.265 4.215 4.480 -0.000 0.000 0.187 114 M C -0.636 175.641 176.300 -0.038 0.000 0.642 114 M CA 1.002 56.278 55.300 -0.041 0.000 0.450 114 M CB -1.280 31.310 32.600 -0.016 0.000 1.039 114 M HN 0.482 nan 8.290 nan 0.000 0.916 115 K N -0.259 120.115 120.400 -0.044 0.000 2.385 115 K HA 0.650 4.970 4.320 -0.000 0.000 0.248 115 K C -2.384 174.198 176.600 -0.030 0.000 0.955 115 K CA -1.720 54.547 56.287 -0.035 0.000 0.816 115 K CB 1.783 34.259 32.500 -0.039 0.000 1.250 115 K HN -0.178 nan 8.250 nan 0.000 0.434 116 P HA 0.022 nan 4.420 nan 0.000 0.267 116 P C -1.158 176.131 177.300 -0.019 0.000 1.200 116 P CA -0.168 62.919 63.100 -0.020 0.000 0.772 116 P CB 0.435 32.126 31.700 -0.015 0.000 0.855 117 E N 1.636 121.826 120.200 -0.016 0.000 1.852 117 E HA 0.065 4.415 4.350 -0.000 0.000 0.276 117 E C 0.715 177.310 176.600 -0.008 0.000 1.163 117 E CA 0.287 56.680 56.400 -0.012 0.000 1.117 117 E CB -0.309 29.385 29.700 -0.011 0.000 1.124 117 E HN 0.555 nan 8.360 nan 0.000 0.458 118 E N 1.714 121.909 120.200 -0.008 0.000 2.324 118 E HA -0.170 4.179 4.350 -0.000 0.000 0.279 118 E C 1.088 177.685 176.600 -0.006 0.000 1.081 118 E CA 0.540 56.938 56.400 -0.005 0.000 2.045 118 E CB -0.482 29.216 29.700 -0.005 0.000 2.820 118 E HN 0.235 nan 8.360 nan 0.000 1.085 119 E N 2.199 122.394 120.200 -0.009 0.000 2.274 119 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 119 E C 2.029 178.619 176.600 -0.016 0.000 0.996 119 E CA 1.277 57.671 56.400 -0.010 0.000 0.840 119 E CB -0.013 29.681 29.700 -0.010 0.000 0.772 119 E HN 0.191 nan 8.360 nan 0.000 0.491 120 K N 0.374 120.762 120.400 -0.020 0.000 2.032 120 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 120 K C 2.202 178.790 176.600 -0.019 0.000 1.048 120 K CA 1.796 58.066 56.287 -0.028 0.000 0.927 120 K CB -0.021 32.461 32.500 -0.029 0.000 0.712 120 K HN 0.075 nan 8.250 nan 0.000 0.441 121 Q N 0.556 120.351 119.800 -0.008 0.000 2.170 121 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 121 Q C 1.791 177.791 176.000 0.001 0.000 0.976 121 Q CA 1.560 57.363 55.803 -0.000 0.000 0.858 121 Q CB 0.130 28.871 28.738 0.005 0.000 0.907 121 Q HN 0.161 nan 8.270 nan 0.000 0.433 122 K N -0.182 120.217 120.400 -0.002 0.000 2.062 122 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 122 K C 1.775 178.373 176.600 -0.003 0.000 1.051 122 K CA 0.765 57.052 56.287 -0.000 0.000 0.941 122 K CB -0.332 32.168 32.500 -0.001 0.000 0.719 122 K HN 0.210 nan 8.250 nan 0.000 0.440 123 I N 1.211 121.774 120.570 -0.012 0.000 2.353 123 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 123 I C 2.227 178.332 176.117 -0.020 0.000 1.119 123 I CA 0.550 61.840 61.300 -0.017 0.000 1.417 123 I CB -0.940 37.043 38.000 -0.029 0.000 1.078 123 I HN 0.003 nan 8.210 nan 0.000 0.421 124 I N 0.655 121.214 120.570 -0.019 0.000 2.142 124 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 124 I C 2.546 178.656 176.117 -0.011 0.000 1.078 124 I CA 1.471 62.760 61.300 -0.020 0.000 1.343 124 I CB -0.428 37.567 38.000 -0.009 0.000 1.046 124 I HN 0.197 nan 8.210 nan 0.000 0.405 125 K N 0.872 121.275 120.400 0.006 0.000 2.209 125 K HA -0.258 4.062 4.320 -0.000 0.000 0.204 125 K C 2.011 178.624 176.600 0.021 0.000 1.048 125 K CA 1.705 58.006 56.287 0.023 0.000 0.940 125 K CB 0.064 32.580 32.500 0.027 0.000 0.729 125 K HN 0.235 nan 8.250 nan 0.000 0.451 126 E N 1.508 121.714 120.200 0.009 0.000 2.051 126 E HA -0.163 4.187 4.350 -0.000 0.000 0.189 126 E C 1.862 178.465 176.600 0.005 0.000 0.979 126 E CA 1.612 58.018 56.400 0.011 0.000 0.803 126 E CB -0.435 29.269 29.700 0.006 0.000 0.761 126 E HN 0.531 nan 8.360 nan 0.000 0.451 127 I N -1.300 119.261 120.570 -0.014 0.000 2.439 127 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 127 I C 2.003 178.091 176.117 -0.048 0.000 1.139 127 I CA 1.042 62.324 61.300 -0.030 0.000 1.438 127 I CB -0.381 37.592 38.000 -0.045 0.000 1.085 127 I HN 0.051 nan 8.210 nan 0.000 0.427 128 L N 1.209 122.395 121.223 -0.062 0.000 2.291 128 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 128 L C 1.459 178.390 176.870 0.102 0.000 1.120 128 L CA 1.325 56.105 54.840 -0.101 0.000 0.799 128 L CB -0.809 41.178 42.059 -0.120 0.000 0.925 128 L HN 0.344 nan 8.230 nan 0.000 0.446 129 N N -0.585 118.168 118.700 0.088 0.000 2.280 129 N HA 0.051 4.791 4.740 -0.000 0.000 0.192 129 N C 1.060 176.618 175.510 0.081 0.000 1.109 129 N CA 0.411 53.526 53.050 0.109 0.000 0.855 129 N CB 0.571 39.108 38.487 0.083 0.000 0.974 129 N HN 0.252 nan 8.380 nan 0.000 0.482 130 G N 0.457 109.291 108.800 0.056 0.000 3.345 130 G HA2 0.087 4.046 3.960 -0.000 0.000 0.202 130 G HA3 0.087 4.046 3.960 -0.000 0.000 0.202 130 G C 0.702 175.625 174.900 0.038 0.000 1.740 130 G CA -0.195 44.929 45.100 0.040 0.000 0.806 130 G HN -0.035 nan 8.290 nan 0.000 0.718 131 K N -0.088 120.322 120.400 0.016 0.000 2.288 131 K HA 0.075 4.395 4.320 -0.000 0.000 0.201 131 K C 2.470 179.070 176.600 0.000 0.000 1.048 131 K CA 0.304 56.598 56.287 0.011 0.000 0.956 131 K CB -0.015 32.487 32.500 0.003 0.000 0.746 131 K HN 0.135 nan 8.250 nan 0.000 0.461 132 V N 2.137 122.037 119.914 -0.022 0.000 2.233 132 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 132 V C -0.982 175.121 176.094 0.014 0.000 1.050 132 V CA 1.906 64.165 62.300 -0.069 0.000 1.010 132 V CB -1.167 30.529 31.823 -0.213 0.000 0.637 132 V HN 0.227 nan 8.190 nan 0.000 0.444 133 P HA -0.071 nan 4.420 nan 0.000 0.218 133 P C 1.919 179.316 177.300 0.162 0.000 1.149 133 P CA 1.152 64.413 63.100 0.269 0.000 0.817 133 P CB -0.135 31.785 31.700 0.367 0.000 0.785 134 V N 0.305 120.279 119.914 0.100 0.000 2.252 134 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 134 V C 2.654 178.771 176.094 0.038 0.000 1.056 134 V CA 1.783 64.123 62.300 0.067 0.000 1.022 134 V CB -1.271 30.579 31.823 0.044 0.000 0.641 134 V HN 0.051 nan 8.190 nan 0.000 0.445 135 L N -1.109 120.119 121.223 0.007 0.000 2.217 135 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 135 L C 2.318 179.150 176.870 -0.063 0.000 1.107 135 L CA 1.049 55.872 54.840 -0.029 0.000 0.783 135 L CB -0.346 41.685 42.059 -0.046 0.000 0.919 135 L HN 0.318 nan 8.230 nan 0.000 0.442 136 L N -0.623 120.545 121.223 -0.091 0.000 2.156 136 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 136 L C 2.099 178.910 176.870 -0.098 0.000 1.095 136 L CA 0.878 55.573 54.840 -0.242 0.000 0.770 136 L CB -0.410 41.308 42.059 -0.569 0.000 0.914 136 L HN 0.246 nan 8.230 nan 0.000 0.439 137 D N 0.229 120.678 120.400 0.081 0.000 2.117 137 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 137 D C 2.258 178.595 176.300 0.062 0.000 0.982 137 D CA 1.210 55.300 54.000 0.149 0.000 0.828 137 D CB 0.005 40.895 40.800 0.148 0.000 0.967 137 D HN 0.256 nan 8.370 nan 0.000 0.464 138 I N 0.513 121.097 120.570 0.022 0.000 2.226 138 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 138 I C 2.283 178.386 176.117 -0.024 0.000 1.100 138 I CA 0.666 61.966 61.300 0.001 0.000 1.374 138 I CB -0.018 37.977 38.000 -0.009 0.000 1.057 138 I HN -0.027 nan 8.210 nan 0.000 0.413 139 I N -0.426 120.113 120.570 -0.052 0.000 2.179 139 I HA -0.367 3.803 4.170 -0.000 0.000 0.242 139 I C 2.781 178.859 176.117 -0.066 0.000 1.088 139 I CA 1.060 62.308 61.300 -0.087 0.000 1.357 139 I CB -0.425 37.494 38.000 -0.134 0.000 1.051 139 I HN 0.405 nan 8.210 nan 0.000 0.409 140 C N 1.097 120.382 119.300 -0.026 0.000 2.413 140 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 140 C C 2.837 177.842 174.990 0.025 0.000 1.248 140 C CA 1.241 60.277 59.018 0.030 0.000 1.742 140 C CB -0.970 26.852 27.740 0.137 0.000 2.017 140 C HN 0.449 nan 8.230 nan 0.000 0.481 141 E N 0.207 120.420 120.200 0.022 0.000 2.107 141 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 141 E C 2.428 179.028 176.600 0.000 0.000 0.982 141 E CA 1.171 57.581 56.400 0.017 0.000 0.809 141 E CB -0.522 29.189 29.700 0.020 0.000 0.756 141 E HN 0.622 nan 8.360 nan 0.000 0.459 142 S N 1.255 116.944 115.700 -0.020 0.000 2.370 142 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 142 S C 2.155 176.732 174.600 -0.038 0.000 1.033 142 S CA 0.799 58.977 58.200 -0.038 0.000 1.011 142 S CB -0.222 62.935 63.200 -0.072 0.000 0.852 142 S HN 0.184 nan 8.310 nan 0.000 0.457 143 L N 1.042 122.239 121.223 -0.044 0.000 2.046 143 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 143 L C 2.324 179.197 176.870 0.005 0.000 1.077 143 L CA 1.226 56.047 54.840 -0.030 0.000 0.747 143 L CB -0.474 41.562 42.059 -0.038 0.000 0.896 143 L HN 0.246 nan 8.230 nan 0.000 0.432 144 K N 0.137 120.545 120.400 0.013 0.000 2.211 144 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 144 K C 1.918 178.529 176.600 0.017 0.000 1.047 144 K CA 1.261 57.560 56.287 0.021 0.000 0.935 144 K CB -0.204 32.310 32.500 0.023 0.000 0.728 144 K HN 0.303 nan 8.250 nan 0.000 0.452 145 A N 0.912 123.739 122.820 0.011 0.000 2.218 145 A HA 0.029 4.349 4.320 -0.000 0.000 0.209 145 A C 0.975 178.568 177.584 0.015 0.000 1.168 145 A CA -0.063 51.983 52.037 0.014 0.000 0.804 145 A CB 0.054 19.063 19.000 0.015 0.000 0.834 145 A HN 0.172 nan 8.150 nan 0.000 0.482 146 S N 0.234 115.941 115.700 0.012 0.000 2.563 146 S HA 0.156 4.626 4.470 -0.000 0.000 0.284 146 S C 1.572 176.185 174.600 0.021 0.000 1.331 146 S CA 0.554 58.763 58.200 0.015 0.000 1.047 146 S CB 0.551 63.763 63.200 0.021 0.000 0.859 146 S HN 0.680 nan 8.310 nan 0.000 0.514 147 T N 1.696 116.263 114.554 0.022 0.000 3.148 147 T HA 0.366 4.716 4.350 -0.000 0.000 0.253 147 T C 0.800 175.512 174.700 0.021 0.000 1.134 147 T CA 0.312 62.425 62.100 0.022 0.000 1.051 147 T CB -0.198 68.684 68.868 0.023 0.000 0.959 147 T HN 0.685 nan 8.240 nan 0.000 0.525 148 G N 0.408 109.221 108.800 0.023 0.000 3.222 148 G HA2 0.542 4.502 3.960 -0.000 0.000 0.263 148 G HA3 0.542 4.502 3.960 -0.000 0.000 0.263 148 G C -0.355 174.562 174.900 0.029 0.000 1.312 148 G CA -0.921 44.193 45.100 0.023 0.000 0.934 148 G HN -0.033 nan 8.290 nan 0.000 0.577 149 K N -0.883 119.532 120.400 0.026 0.000 2.444 149 K HA 0.390 4.710 4.320 -0.000 0.000 0.193 149 K C 0.906 177.534 176.600 0.047 0.000 1.024 149 K CA 0.174 56.479 56.287 0.030 0.000 1.077 149 K CB -0.071 32.436 32.500 0.012 0.000 0.833 149 K HN 0.236 nan 8.250 nan 0.000 0.517 150 L N -1.804 119.453 121.223 0.056 0.000 2.558 150 L HA 0.388 4.728 4.340 -0.000 0.000 0.260 150 L C 1.518 178.485 176.870 0.162 0.000 1.130 150 L CA -0.512 54.394 54.840 0.110 0.000 1.049 150 L CB 0.344 42.433 42.059 0.051 0.000 1.758 150 L HN -0.062 nan 8.230 nan 0.000 0.555 151 A N -0.128 122.814 122.820 0.203 0.000 1.883 151 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 151 A C 0.619 178.208 177.584 0.010 0.000 1.186 151 A CA 1.288 53.352 52.037 0.045 0.000 0.624 151 A CB -0.274 18.718 19.000 -0.013 0.000 0.822 151 A HN 0.269 nan 8.150 nan 0.000 0.444 152 V N -0.894 119.031 119.914 0.018 0.000 2.443 152 V HA 0.604 4.724 4.120 -0.000 0.000 0.293 152 V C 0.767 176.875 176.094 0.024 0.000 1.021 152 V CA -0.331 61.974 62.300 0.007 0.000 0.848 152 V CB 0.143 31.962 31.823 -0.006 0.000 0.998 152 V HN 1.287 nan 8.190 nan 0.000 0.424 153 G N 4.740 113.554 108.800 0.024 0.000 2.575 153 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 153 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 153 G C 0.200 175.115 174.900 0.026 0.000 1.264 153 G CA 0.828 45.943 45.100 0.025 0.000 0.935 153 G HN 0.802 nan 8.290 nan 0.000 0.568 154 D N -0.089 120.323 120.400 0.020 0.000 2.469 154 D HA 0.248 4.888 4.640 -0.000 0.000 0.213 154 D C 0.556 176.862 176.300 0.010 0.000 1.135 154 D CA 0.222 54.231 54.000 0.015 0.000 0.834 154 D CB 0.109 40.915 40.800 0.010 0.000 1.009 154 D HN 0.308 nan 8.370 nan 0.000 0.507 155 K N 0.102 120.511 120.400 0.015 0.000 2.281 155 K HA 0.417 4.737 4.320 -0.000 0.000 0.242 155 K C -0.385 176.226 176.600 0.019 0.000 0.971 155 K CA -1.009 55.286 56.287 0.013 0.000 0.834 155 K CB 1.837 34.348 32.500 0.018 0.000 1.181 155 K HN -0.232 nan 8.250 nan 0.000 0.435 156 V N 2.007 121.929 119.914 0.014 0.000 2.655 156 V HA 0.089 4.209 4.120 -0.000 0.000 0.300 156 V C 0.776 176.886 176.094 0.027 0.000 1.044 156 V CA 0.239 62.547 62.300 0.014 0.000 1.095 156 V CB 0.572 32.394 31.823 -0.001 0.000 0.952 156 V HN 1.014 nan 8.190 nan 0.000 0.485 157 T N 1.876 116.447 114.554 0.028 0.000 2.888 157 T HA 0.489 4.839 4.350 -0.000 0.000 0.288 157 T C 0.552 175.259 174.700 0.012 0.000 1.063 157 T CA -0.685 61.430 62.100 0.026 0.000 1.010 157 T CB 1.415 70.298 68.868 0.025 0.000 1.214 157 T HN 0.284 nan 8.240 nan 0.000 0.533 158 L N 1.164 122.391 121.223 0.007 0.000 2.131 158 L HA 0.201 4.541 4.340 -0.000 0.000 0.210 158 L C 2.681 179.540 176.870 -0.018 0.000 1.092 158 L CA 2.300 57.135 54.840 -0.009 0.000 0.759 158 L CB -1.425 40.632 42.059 -0.003 0.000 0.903 158 L HN 0.914 nan 8.230 nan 0.000 0.435 159 A N -0.592 122.214 122.820 -0.023 0.000 1.908 159 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 159 A C 2.011 179.579 177.584 -0.027 0.000 1.181 159 A CA 1.999 54.008 52.037 -0.047 0.000 0.627 159 A CB -0.840 18.120 19.000 -0.068 0.000 0.818 159 A HN 0.566 nan 8.150 nan 0.000 0.445 160 D N 0.115 120.540 120.400 0.042 0.000 2.123 160 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 160 D C 1.960 178.316 176.300 0.093 0.000 0.992 160 D CA 1.403 55.496 54.000 0.156 0.000 0.833 160 D CB -0.289 40.614 40.800 0.171 0.000 0.954 160 D HN 0.507 nan 8.370 nan 0.000 0.455 161 L N 0.497 121.732 121.223 0.020 0.000 2.131 161 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 161 L C 2.605 179.449 176.870 -0.044 0.000 1.087 161 L CA 0.358 55.188 54.840 -0.016 0.000 0.767 161 L CB -0.358 41.675 42.059 -0.044 0.000 0.917 161 L HN -0.104 nan 8.230 nan 0.000 0.441 162 V N 0.102 119.986 119.914 -0.050 0.000 2.358 162 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 162 V C 2.428 178.464 176.094 -0.096 0.000 1.047 162 V CA 1.372 63.629 62.300 -0.071 0.000 1.035 162 V CB -0.361 31.426 31.823 -0.060 0.000 0.658 162 V HN 0.282 nan 8.190 nan 0.000 0.452 163 L N 0.948 122.116 121.223 -0.093 0.000 2.017 163 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 163 L C 2.298 179.108 176.870 -0.101 0.000 1.073 163 L CA 2.295 57.056 54.840 -0.130 0.000 0.745 163 L CB -0.672 41.255 42.059 -0.220 0.000 0.894 163 L HN 0.508 nan 8.230 nan 0.000 0.432 164 I N -2.769 117.783 120.570 -0.029 0.000 2.315 164 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 164 I C 2.426 178.463 176.117 -0.134 0.000 1.117 164 I CA 1.390 62.664 61.300 -0.043 0.000 1.404 164 I CB -1.096 36.907 38.000 0.005 0.000 1.071 164 I HN 0.141 nan 8.210 nan 0.000 0.419 165 A N 1.512 124.231 122.820 -0.167 0.000 1.908 165 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 165 A C 2.434 179.730 177.584 -0.480 0.000 1.181 165 A CA 2.459 54.314 52.037 -0.304 0.000 0.627 165 A CB -1.201 17.661 19.000 -0.229 0.000 0.818 165 A HN 0.367 nan 8.150 nan 0.000 0.445 166 V N 0.440 120.163 119.914 -0.319 0.000 2.379 166 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 166 V C 2.410 178.343 176.094 -0.268 0.000 1.044 166 V CA 1.521 63.643 62.300 -0.296 0.000 1.036 166 V CB -0.646 31.063 31.823 -0.190 0.000 0.664 166 V HN 0.503 nan 8.190 nan 0.000 0.453 167 I N 0.519 120.960 120.570 -0.215 0.000 2.264 167 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 167 I C 2.251 178.267 176.117 -0.168 0.000 1.111 167 I CA 1.649 62.842 61.300 -0.178 0.000 1.382 167 I CB -1.354 36.557 38.000 -0.149 0.000 1.060 167 I HN 0.340 nan 8.210 nan 0.000 0.418 168 D N -0.208 120.070 120.400 -0.203 0.000 2.144 168 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 168 D C 2.170 178.369 176.300 -0.169 0.000 0.984 168 D CA 1.249 55.143 54.000 -0.177 0.000 0.834 168 D CB -0.344 40.332 40.800 -0.208 0.000 0.955 168 D HN 0.520 nan 8.370 nan 0.000 0.465 169 H N -0.621 118.234 119.070 -0.358 0.000 2.389 169 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 169 H C 2.169 177.234 175.328 -0.438 0.000 1.081 169 H CA 0.512 56.163 56.048 -0.662 0.000 1.345 169 H CB 0.338 29.330 29.762 -1.284 0.000 1.393 169 H HN -0.034 nan 8.280 nan 0.000 0.520 170 V N 0.765 120.577 119.914 -0.170 0.000 2.295 170 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 170 V C 2.767 178.825 176.094 -0.060 0.000 1.049 170 V CA 2.225 64.445 62.300 -0.134 0.000 1.024 170 V CB -0.724 31.004 31.823 -0.159 0.000 0.648 170 V HN 0.692 nan 8.190 nan 0.000 0.447 171 T N -2.512 112.025 114.554 -0.028 0.000 2.929 171 T HA -0.217 4.133 4.350 -0.000 0.000 0.271 171 T C 1.483 176.205 174.700 0.036 0.000 1.085 171 T CA 1.515 63.633 62.100 0.031 0.000 1.125 171 T CB -0.476 68.412 68.868 0.033 0.000 0.874 171 T HN 0.396 nan 8.240 nan 0.000 0.494 172 D N 1.464 121.880 120.400 0.026 0.000 2.144 172 D HA 0.005 4.645 4.640 -0.000 0.000 0.199 172 D C 2.070 178.420 176.300 0.084 0.000 0.984 172 D CA 0.805 54.845 54.000 0.067 0.000 0.834 172 D CB -0.260 40.603 40.800 0.105 0.000 0.955 172 D HN 0.419 nan 8.370 nan 0.000 0.465 173 L N -0.484 120.785 121.223 0.077 0.000 2.072 173 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 173 L C 0.560 177.458 176.870 0.047 0.000 1.079 173 L CA 0.758 55.634 54.840 0.059 0.000 0.752 173 L CB -0.043 42.028 42.059 0.021 0.000 0.906 173 L HN -0.042 nan 8.230 nan 0.000 0.436 174 D N -0.314 120.120 120.400 0.058 0.000 2.478 174 D HA 0.070 4.710 4.640 -0.000 0.000 0.240 174 D C 0.668 177.050 176.300 0.136 0.000 1.364 174 D CA -0.443 53.623 54.000 0.111 0.000 0.987 174 D CB 1.066 41.971 40.800 0.174 0.000 1.328 174 D HN 0.060 nan 8.370 nan 0.000 0.584 175 K N 2.171 122.634 120.400 0.104 0.000 2.360 175 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 175 K C 0.276 176.949 176.600 0.122 0.000 1.046 175 K CA 0.815 57.162 56.287 0.100 0.000 0.945 175 K CB 0.338 32.880 32.500 0.070 0.000 0.750 175 K HN 0.218 nan 8.250 nan 0.000 0.464 176 E N 0.338 120.619 120.200 0.135 0.000 2.474 176 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 176 E C 1.242 177.929 176.600 0.145 0.000 1.039 176 E CA -0.115 56.355 56.400 0.117 0.000 0.881 176 E CB -0.291 29.454 29.700 0.076 0.000 0.970 176 E HN 0.274 nan 8.360 nan 0.000 0.486 177 F N 0.939 120.935 119.950 0.076 0.000 2.154 177 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 177 F C 1.508 177.402 175.800 0.158 0.000 1.087 177 F CA 1.240 59.299 58.000 0.098 0.000 1.274 177 F CB 0.209 39.254 39.000 0.074 0.000 1.009 177 F HN -0.016 nan 8.300 nan 0.000 0.485 178 L N -0.470 120.916 121.223 0.273 0.000 2.628 178 L HA 0.124 4.464 4.340 -0.000 0.000 0.229 178 L C 0.533 177.581 176.870 0.296 0.000 1.137 178 L CA 0.138 55.170 54.840 0.321 0.000 0.909 178 L CB -0.664 41.555 42.059 0.266 0.000 1.137 178 L HN -0.210 nan 8.230 nan 0.000 0.470 179 T N 0.737 115.380 114.554 0.150 0.000 2.853 179 T HA 0.330 4.680 4.350 -0.000 0.000 0.298 179 T C 1.299 176.007 174.700 0.013 0.000 0.978 179 T CA 0.555 62.702 62.100 0.079 0.000 1.152 179 T CB 0.598 69.486 68.868 0.033 0.000 0.914 179 T HN 0.508 nan 8.240 nan 0.000 0.539 180 G N 2.670 111.453 108.800 -0.030 0.000 2.225 180 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 180 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 180 G C -0.011 174.845 174.900 -0.073 0.000 1.024 180 G CA 0.503 45.562 45.100 -0.068 0.000 0.784 180 G HN 0.699 nan 8.290 nan 0.000 0.507 181 K N -2.306 118.081 120.400 -0.023 0.000 2.495 181 K HA 0.541 4.861 4.320 -0.000 0.000 0.268 181 K C 0.095 176.692 176.600 -0.005 0.000 1.008 181 K CA -1.339 54.832 56.287 -0.193 0.000 0.882 181 K CB 1.312 33.583 32.500 -0.382 0.000 1.443 181 K HN 0.274 nan 8.250 nan 0.000 0.447 182 Y N -0.653 119.696 120.300 0.081 0.000 2.981 182 Y HA -0.219 4.331 4.550 0.000 0.000 0.204 182 Y C -1.603 174.398 175.900 0.168 0.000 1.265 182 Y CA -0.218 57.931 58.100 0.081 0.000 0.941 182 Y CB -1.638 36.837 38.460 0.026 0.000 1.254 182 Y HN 0.563 nan 8.280 nan 0.000 0.469 183 P HA -0.207 nan 4.420 nan 0.000 0.216 183 P C 1.087 178.511 177.300 0.206 0.000 1.150 183 P CA 1.969 65.206 63.100 0.229 0.000 0.843 183 P CB 0.360 32.115 31.700 0.091 0.000 0.787 184 E N -0.092 120.200 120.200 0.154 0.000 2.118 184 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 184 E C 2.204 178.876 176.600 0.120 0.000 0.992 184 E CA 0.945 57.416 56.400 0.120 0.000 0.804 184 E CB -0.882 28.872 29.700 0.089 0.000 0.741 184 E HN 0.321 nan 8.360 nan 0.000 0.458 185 I N 0.413 121.040 120.570 0.096 0.000 2.252 185 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 185 I C 2.181 178.306 176.117 0.012 0.000 1.102 185 I CA 1.091 62.391 61.300 0.001 0.000 1.385 185 I CB -0.460 37.468 38.000 -0.119 0.000 1.064 185 I HN 0.254 nan 8.210 nan 0.000 0.414 186 H N 0.868 120.000 119.070 0.103 0.000 2.319 186 H HA -0.202 4.354 4.556 0.000 0.000 0.299 186 H C 2.177 177.544 175.328 0.066 0.000 1.092 186 H CA 1.678 57.772 56.048 0.077 0.000 1.302 186 H CB -0.166 29.633 29.762 0.063 0.000 1.373 186 H HN 0.131 nan 8.280 nan 0.000 0.497 187 K N 0.544 121.063 120.400 0.198 0.000 2.097 187 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 187 K C 2.216 178.869 176.600 0.089 0.000 1.049 187 K CA 1.138 57.496 56.287 0.119 0.000 0.933 187 K CB -0.497 32.065 32.500 0.104 0.000 0.717 187 K HN 0.404 nan 8.250 nan 0.000 0.442 188 H N 0.068 119.155 119.070 0.028 0.000 2.352 188 H HA -0.115 4.440 4.556 -0.001 0.000 0.299 188 H C 2.098 177.426 175.328 -0.000 0.000 1.097 188 H CA 1.950 58.001 56.048 0.004 0.000 1.311 188 H CB 0.161 29.913 29.762 -0.017 0.000 1.377 188 H HN 0.188 nan 8.280 nan 0.000 0.504 189 R N 0.611 121.083 120.500 -0.046 0.000 2.075 189 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 189 R C 2.504 178.747 176.300 -0.094 0.000 1.126 189 R CA 1.612 57.660 56.100 -0.087 0.000 0.963 189 R CB -0.118 30.195 30.300 0.022 0.000 0.858 189 R HN 0.456 nan 8.270 nan 0.000 0.435 190 E N 0.037 120.215 120.200 -0.036 0.000 2.047 190 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 190 E C 1.400 177.964 176.600 -0.059 0.000 0.987 190 E CA 1.311 57.696 56.400 -0.026 0.000 0.799 190 E CB 0.032 29.737 29.700 0.008 0.000 0.752 190 E HN 0.363 nan 8.360 nan 0.000 0.449 191 N N 0.962 119.613 118.700 -0.082 0.000 2.104 191 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 191 N C 1.847 177.280 175.510 -0.128 0.000 1.024 191 N CA 0.804 53.800 53.050 -0.090 0.000 0.853 191 N CB -0.514 37.927 38.487 -0.076 0.000 1.008 191 N HN 0.178 nan 8.380 nan 0.000 0.424 192 L N 1.132 122.216 121.223 -0.232 0.000 2.056 192 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 192 L C 1.884 178.689 176.870 -0.108 0.000 1.078 192 L CA 1.319 56.033 54.840 -0.210 0.000 0.749 192 L CB -0.593 41.279 42.059 -0.312 0.000 0.901 192 L HN 0.124 nan 8.230 nan 0.000 0.433 193 L N -0.669 120.499 121.223 -0.091 0.000 2.201 193 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 193 L C 2.548 179.398 176.870 -0.034 0.000 1.105 193 L CA 0.972 55.785 54.840 -0.045 0.000 0.775 193 L CB -1.033 41.008 42.059 -0.030 0.000 0.913 193 L HN 0.386 nan 8.230 nan 0.000 0.440 194 A N -0.713 122.083 122.820 -0.039 0.000 1.970 194 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 194 A C 2.463 180.031 177.584 -0.027 0.000 1.170 194 A CA 1.330 53.350 52.037 -0.028 0.000 0.645 194 A CB -0.255 18.729 19.000 -0.026 0.000 0.816 194 A HN 0.321 nan 8.150 nan 0.000 0.447 195 S N -0.761 114.917 115.700 -0.037 0.000 2.428 195 S HA 0.035 4.505 4.470 -0.000 0.000 0.230 195 S C 1.028 175.614 174.600 -0.024 0.000 1.014 195 S CA 0.980 59.162 58.200 -0.030 0.000 0.957 195 S CB -0.035 63.144 63.200 -0.036 0.000 0.784 195 S HN 0.428 nan 8.310 nan 0.000 0.499 196 S N 1.066 116.751 115.700 -0.025 0.000 2.395 196 S HA 0.406 4.876 4.470 -0.000 0.000 0.207 196 S C -2.342 172.253 174.600 -0.009 0.000 1.454 196 S CA -1.701 56.488 58.200 -0.018 0.000 1.211 196 S CB 0.784 63.971 63.200 -0.022 0.000 1.093 196 S HN -0.083 nan 8.310 nan 0.000 0.472 197 P HA -0.149 nan 4.420 nan 0.000 0.216 197 P C 1.262 178.569 177.300 0.012 0.000 1.154 197 P CA 1.250 64.351 63.100 0.001 0.000 0.865 197 P CB 0.152 31.852 31.700 -0.000 0.000 0.789 198 R N -1.146 119.360 120.500 0.009 0.000 2.083 198 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 198 R C 2.254 178.586 176.300 0.053 0.000 1.137 198 R CA 1.212 57.325 56.100 0.022 0.000 0.951 198 R CB -1.383 28.916 30.300 -0.001 0.000 0.851 198 R HN 0.169 nan 8.270 nan 0.000 0.434 199 L N 0.567 121.813 121.223 0.039 0.000 2.093 199 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 199 L C 2.244 179.174 176.870 0.101 0.000 1.085 199 L CA 1.826 56.713 54.840 0.078 0.000 0.755 199 L CB -0.526 41.546 42.059 0.022 0.000 0.904 199 L HN 0.175 nan 8.230 nan 0.000 0.435 200 A N -0.739 122.110 122.820 0.047 0.000 1.933 200 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 200 A C 2.460 180.065 177.584 0.036 0.000 1.175 200 A CA 1.983 54.038 52.037 0.030 0.000 0.628 200 A CB -0.586 18.419 19.000 0.009 0.000 0.814 200 A HN 0.471 nan 8.150 nan 0.000 0.444 201 K N -1.779 118.650 120.400 0.049 0.000 2.097 201 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 201 K C 1.917 178.554 176.600 0.062 0.000 1.050 201 K CA 1.563 57.876 56.287 0.043 0.000 0.938 201 K CB -0.329 32.196 32.500 0.041 0.000 0.718 201 K HN 0.612 nan 8.250 nan 0.000 0.442 202 Y N 1.355 121.649 120.300 -0.010 0.000 2.114 202 Y HA -0.235 4.316 4.550 0.001 0.000 0.284 202 Y C 1.783 177.677 175.900 -0.009 0.000 1.143 202 Y CA 1.589 59.686 58.100 -0.005 0.000 1.135 202 Y CB -0.163 38.298 38.460 0.002 0.000 0.980 202 Y HN -0.026 nan 8.280 nan 0.000 0.499 203 L N -0.964 120.218 121.223 -0.069 0.000 2.027 203 L HA -0.220 4.120 4.340 -0.000 0.000 0.206 203 L C 2.823 179.605 176.870 -0.147 0.000 1.074 203 L CA 1.450 56.194 54.840 -0.159 0.000 0.745 203 L CB -0.930 41.123 42.059 -0.011 0.000 0.898 203 L HN 0.206 nan 8.230 nan 0.000 0.433 204 S N -0.076 115.578 115.700 -0.077 0.000 2.359 204 S HA -0.243 4.227 4.470 -0.000 0.000 0.222 204 S C 1.636 176.187 174.600 -0.081 0.000 1.038 204 S CA 1.946 60.111 58.200 -0.059 0.000 1.051 204 S CB -0.246 62.936 63.200 -0.030 0.000 0.944 204 S HN 0.409 nan 8.310 nan 0.000 0.433 205 D N 0.359 120.704 120.400 -0.091 0.000 2.182 205 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 205 D C 2.161 178.378 176.300 -0.140 0.000 0.986 205 D CA 0.761 54.705 54.000 -0.094 0.000 0.847 205 D CB -0.275 40.481 40.800 -0.073 0.000 0.942 205 D HN 0.321 nan 8.370 nan 0.000 0.467 206 R N 0.267 120.619 120.500 -0.246 0.000 2.075 206 R HA 0.052 4.392 4.340 -0.000 0.000 0.232 206 R C 1.067 177.279 176.300 -0.147 0.000 1.126 206 R CA 0.788 56.727 56.100 -0.268 0.000 0.963 206 R CB -0.043 29.968 30.300 -0.483 0.000 0.858 206 R HN 0.107 nan 8.270 nan 0.000 0.435 207 A N 0.000 122.746 122.820 -0.123 0.000 2.254 207 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 207 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 207 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486