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 1ekj_1_E DATA FIRST_RESID 118 DATA SEQUENCE KSEASERIKT GFLHFKKEKY DKNPALYGEL AKGQSPPFMV FACSDSRVCP DATA SEQUENCE SHVLDFQPGE AFVVRNVANL VPPYDQAKYA GTGAAIEYAV LHLKVSNIVV DATA SEQUENCE IGHSACGGIK GLLSFPFDGT YSTDFIEEWV KIGLPAKAKV KAQHGDAPFA DATA SEQUENCE ELCTHCEKEA VNASLGNLLT YPFVREGLVN KTLALKGGYY DFVKGSFELW DATA SEQUENCE GLEFGLSSTF SV 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 118 K HA 0.000 nan 4.320 nan 0.000 0.191 118 K C 0.000 176.592 176.600 -0.013 0.000 0.988 118 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 118 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 119 S N 0.947 116.641 115.700 -0.011 0.000 2.372 119 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 119 S C 1.543 176.139 174.600 -0.007 0.000 1.044 119 S CA 2.060 60.255 58.200 -0.008 0.000 1.050 119 S CB -0.025 63.172 63.200 -0.006 0.000 0.901 119 S HN 0.687 nan 8.310 nan 0.000 0.447 120 E N 0.470 120.666 120.200 -0.007 0.000 2.085 120 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 120 E C 2.024 178.619 176.600 -0.007 0.000 0.994 120 E CA 1.206 57.603 56.400 -0.006 0.000 0.801 120 E CB -0.258 29.438 29.700 -0.007 0.000 0.743 120 E HN 0.505 nan 8.360 nan 0.000 0.453 121 A N -0.071 122.742 122.820 -0.011 0.000 1.874 121 A HA -0.071 4.248 4.320 -0.000 0.000 0.214 121 A C 2.327 179.903 177.584 -0.014 0.000 1.189 121 A CA 1.426 53.454 52.037 -0.014 0.000 0.615 121 A CB -0.413 18.576 19.000 -0.019 0.000 0.830 121 A HN 0.249 nan 8.150 nan 0.000 0.443 122 S N -0.378 115.314 115.700 -0.014 0.000 2.419 122 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 122 S C 1.877 176.474 174.600 -0.005 0.000 1.016 122 S CA 1.508 59.699 58.200 -0.015 0.000 0.974 122 S CB -0.132 63.057 63.200 -0.017 0.000 0.786 122 S HN 0.641 nan 8.310 nan 0.000 0.492 123 E N 1.707 121.908 120.200 0.000 0.000 2.086 123 E HA 0.020 4.370 4.350 -0.000 0.000 0.190 123 E C 2.114 178.724 176.600 0.017 0.000 0.975 123 E CA 0.619 57.025 56.400 0.010 0.000 0.813 123 E CB -0.170 29.535 29.700 0.008 0.000 0.768 123 E HN 0.029 nan 8.360 nan 0.000 0.457 124 R N 0.807 121.312 120.500 0.008 0.000 2.103 124 R HA -0.070 4.270 4.340 -0.000 0.000 0.242 124 R C 2.158 178.468 176.300 0.017 0.000 1.142 124 R CA 1.481 57.585 56.100 0.007 0.000 0.960 124 R CB -0.934 29.363 30.300 -0.005 0.000 0.858 124 R HN 0.369 nan 8.270 nan 0.000 0.439 125 I N 0.269 120.846 120.570 0.012 0.000 2.233 125 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 125 I C 2.569 178.724 176.117 0.064 0.000 1.093 125 I CA 1.280 62.592 61.300 0.020 0.000 1.380 125 I CB -0.339 37.654 38.000 -0.011 0.000 1.067 125 I HN 0.196 nan 8.210 nan 0.000 0.413 126 K N 0.816 121.250 120.400 0.056 0.000 2.002 126 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 126 K C 2.235 178.922 176.600 0.144 0.000 1.048 126 K CA 2.334 58.680 56.287 0.097 0.000 0.930 126 K CB -0.255 32.280 32.500 0.060 0.000 0.714 126 K HN 0.425 nan 8.250 nan 0.000 0.438 127 T N -2.111 112.501 114.554 0.096 0.000 2.759 127 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 127 T C 2.034 176.808 174.700 0.122 0.000 1.042 127 T CA 1.397 63.554 62.100 0.096 0.000 1.140 127 T CB -0.805 68.100 68.868 0.062 0.000 0.864 127 T HN 0.349 nan 8.240 nan 0.000 0.455 128 G N -0.189 108.675 108.800 0.106 0.000 2.443 128 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.219 128 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.219 128 G C 1.218 176.229 174.900 0.186 0.000 1.131 128 G CA 0.546 45.702 45.100 0.093 0.000 0.775 128 G HN 0.534 nan 8.290 nan 0.000 0.547 129 F N 1.000 121.000 119.950 0.084 0.000 2.219 129 F HA 0.241 4.768 4.527 -0.000 0.000 0.294 129 F C 2.338 178.247 175.800 0.181 0.000 1.086 129 F CA 0.577 58.655 58.000 0.130 0.000 1.330 129 F CB -0.168 38.864 39.000 0.053 0.000 1.047 129 F HN 0.000 nan 8.300 nan 0.000 0.495 130 L N -0.021 121.236 121.223 0.056 0.000 2.127 130 L HA -0.265 4.074 4.340 -0.000 0.000 0.211 130 L C 2.727 179.543 176.870 -0.090 0.000 1.089 130 L CA 1.613 56.410 54.840 -0.072 0.000 0.757 130 L CB -1.154 40.938 42.059 0.054 0.000 0.899 130 L HN 0.341 nan 8.230 nan 0.000 0.434 131 H N 0.250 119.278 119.070 -0.070 0.000 2.321 131 H HA -0.256 4.300 4.556 -0.000 0.000 0.300 131 H C 2.177 177.460 175.328 -0.076 0.000 1.087 131 H CA 2.158 58.178 56.048 -0.047 0.000 1.319 131 H CB -0.275 29.495 29.762 0.013 0.000 1.379 131 H HN 0.344 nan 8.280 nan 0.000 0.501 132 F N 1.884 121.876 119.950 0.070 0.000 2.146 132 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 132 F C 2.506 178.158 175.800 -0.247 0.000 1.096 132 F CA 1.416 59.395 58.000 -0.036 0.000 1.275 132 F CB -0.287 38.666 39.000 -0.079 0.000 1.008 132 F HN -0.046 nan 8.300 nan 0.000 0.480 133 K N 1.609 121.588 120.400 -0.701 0.000 2.020 133 K HA -0.247 4.072 4.320 -0.000 0.000 0.212 133 K C 2.048 178.358 176.600 -0.483 0.000 1.050 133 K CA 2.506 58.320 56.287 -0.787 0.000 0.929 133 K CB -0.449 31.587 32.500 -0.773 0.000 0.714 133 K HN 0.580 nan 8.250 nan 0.000 0.443 134 K N -0.446 119.743 120.400 -0.351 0.000 2.067 134 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 134 K C 1.909 178.356 176.600 -0.254 0.000 1.048 134 K CA 1.017 57.156 56.287 -0.247 0.000 0.954 134 K CB -0.310 32.076 32.500 -0.190 0.000 0.737 134 K HN -0.180 nan 8.250 nan 0.000 0.444 135 E N 0.482 120.500 120.200 -0.303 0.000 2.418 135 E HA -0.002 4.347 4.350 -0.000 0.000 0.197 135 E C 0.811 177.294 176.600 -0.195 0.000 1.026 135 E CA 0.917 57.161 56.400 -0.261 0.000 0.862 135 E CB 0.300 29.773 29.700 -0.379 0.000 0.799 135 E HN 0.399 nan 8.360 nan 0.000 0.518 136 K N -2.409 117.817 120.400 -0.290 0.000 2.755 136 K HA 0.075 4.395 4.320 -0.000 0.000 0.214 136 K C 1.650 178.075 176.600 -0.292 0.000 1.572 136 K CA 0.017 56.172 56.287 -0.219 0.000 1.020 136 K CB -0.374 32.026 32.500 -0.168 0.000 1.905 136 K HN -0.077 nan 8.250 nan 0.000 0.467 137 Y N 3.465 123.173 120.300 -0.986 0.000 2.069 137 Y HA -0.327 4.222 4.550 -0.001 0.000 0.278 137 Y C 1.748 177.390 175.900 -0.430 0.000 1.175 137 Y CA 2.214 59.658 58.100 -1.093 0.000 1.134 137 Y CB -0.092 37.677 38.460 -1.152 0.000 0.965 137 Y HN 0.165 nan 8.280 nan 0.000 0.498 138 D N -0.286 119.983 120.400 -0.219 0.000 2.103 138 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 138 D C 1.521 177.749 176.300 -0.119 0.000 0.978 138 D CA 1.212 55.130 54.000 -0.137 0.000 0.829 138 D CB -0.319 40.424 40.800 -0.095 0.000 0.981 138 D HN 0.322 nan 8.370 nan 0.000 0.464 139 K N 0.662 120.993 120.400 -0.116 0.000 2.665 139 K HA -0.019 4.301 4.320 -0.000 0.000 0.196 139 K C 0.339 176.914 176.600 -0.041 0.000 1.021 139 K CA 0.175 56.417 56.287 -0.076 0.000 1.066 139 K CB 0.058 32.510 32.500 -0.080 0.000 0.849 139 K HN -0.045 nan 8.250 nan 0.000 0.500 140 N N -0.274 118.410 118.700 -0.026 0.000 2.968 140 N HA 0.019 4.758 4.740 -0.000 0.000 0.192 140 N C -2.487 173.026 175.510 0.005 0.000 1.357 140 N CA -0.660 52.390 53.050 -0.001 0.000 1.069 140 N CB 0.800 39.301 38.487 0.024 0.000 1.596 140 N HN -0.104 nan 8.380 nan 0.000 0.588 141 P HA -0.039 nan 4.420 nan 0.000 0.228 141 P C 1.108 178.369 177.300 -0.066 0.000 1.151 141 P CA 0.578 63.624 63.100 -0.091 0.000 0.770 141 P CB 0.508 32.158 31.700 -0.083 0.000 0.786 142 A N 0.868 123.649 122.820 -0.064 0.000 1.825 142 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 142 A C 2.223 179.750 177.584 -0.096 0.000 1.206 142 A CA 1.567 53.564 52.037 -0.066 0.000 0.609 142 A CB -1.672 17.291 19.000 -0.063 0.000 0.851 142 A HN 0.201 nan 8.150 nan 0.000 0.445 143 L N -1.008 120.119 121.223 -0.160 0.000 1.971 143 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 143 L C 2.336 179.024 176.870 -0.303 0.000 1.072 143 L CA 2.208 56.887 54.840 -0.268 0.000 0.758 143 L CB -1.212 40.591 42.059 -0.426 0.000 0.889 143 L HN 0.498 nan 8.230 nan 0.000 0.433 144 Y N -0.192 120.037 120.300 -0.117 0.000 2.403 144 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 144 Y C 2.430 178.274 175.900 -0.093 0.000 1.143 144 Y CA 0.964 58.980 58.100 -0.139 0.000 1.257 144 Y CB -0.782 37.401 38.460 -0.461 0.000 0.984 144 Y HN 0.352 nan 8.280 nan 0.000 0.550 145 G N -0.416 108.386 108.800 0.004 0.000 2.421 145 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 145 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 145 G C 1.574 176.489 174.900 0.025 0.000 1.143 145 G CA 0.691 45.800 45.100 0.016 0.000 0.784 145 G HN 0.225 nan 8.290 nan 0.000 0.541 146 E N 0.419 120.619 120.200 -0.000 0.000 2.042 146 E HA 0.088 4.438 4.350 -0.000 0.000 0.189 146 E C 2.742 179.359 176.600 0.029 0.000 0.974 146 E CA 0.103 56.506 56.400 0.005 0.000 0.806 146 E CB -0.454 29.235 29.700 -0.019 0.000 0.769 146 E HN 0.370 nan 8.360 nan 0.000 0.451 147 L N 0.913 122.151 121.223 0.025 0.000 2.129 147 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 147 L C 2.347 179.289 176.870 0.120 0.000 1.087 147 L CA 1.174 56.056 54.840 0.070 0.000 0.757 147 L CB -0.549 41.558 42.059 0.080 0.000 0.896 147 L HN 0.056 nan 8.230 nan 0.000 0.434 148 A N -0.121 122.780 122.820 0.136 0.000 2.172 148 A HA -0.164 4.155 4.320 -0.000 0.000 0.216 148 A C 2.121 179.766 177.584 0.102 0.000 1.154 148 A CA 1.367 53.491 52.037 0.146 0.000 0.701 148 A CB -0.235 18.857 19.000 0.154 0.000 0.789 148 A HN 0.433 nan 8.150 nan 0.000 0.465 149 K N -1.644 118.802 120.400 0.078 0.000 2.354 149 K HA 0.405 4.725 4.320 -0.000 0.000 0.194 149 K C 0.737 177.371 176.600 0.058 0.000 1.045 149 K CA 0.560 56.883 56.287 0.060 0.000 1.026 149 K CB 0.646 33.172 32.500 0.043 0.000 0.866 149 K HN 0.428 nan 8.250 nan 0.000 0.530 150 G N 0.986 109.825 108.800 0.065 0.000 2.316 150 G HA2 0.158 4.118 3.960 -0.000 0.000 0.296 150 G HA3 0.158 4.118 3.960 -0.000 0.000 0.296 150 G C -2.135 172.807 174.900 0.069 0.000 1.399 150 G CA -0.942 44.197 45.100 0.064 0.000 0.833 150 G HN 0.076 nan 8.290 nan 0.000 0.565 151 Q N -1.823 118.020 119.800 0.071 0.000 2.451 151 Q HA 0.796 5.136 4.340 -0.000 0.000 0.281 151 Q C -0.761 175.266 176.000 0.046 0.000 1.099 151 Q CA -0.535 55.314 55.803 0.076 0.000 0.806 151 Q CB 2.331 31.140 28.738 0.119 0.000 1.419 151 Q HN 1.478 nan 8.270 nan 0.000 0.427 152 S N -0.547 115.180 115.700 0.046 0.000 2.730 152 S HA 0.318 4.787 4.470 -0.000 0.000 0.150 152 S C -2.684 171.942 174.600 0.044 0.000 1.139 152 S CA -0.838 57.373 58.200 0.018 0.000 1.155 152 S CB 0.265 63.466 63.200 0.002 0.000 1.682 152 S HN 0.663 nan 8.310 nan 0.000 0.452 153 P HA 0.271 nan 4.420 nan 0.000 0.268 153 P C -2.119 175.244 177.300 0.105 0.000 1.204 153 P CA -0.892 62.292 63.100 0.140 0.000 0.768 153 P CB 0.976 32.789 31.700 0.187 0.000 0.842 154 P HA 0.049 nan 4.420 nan 0.000 0.230 154 P C -0.044 177.179 177.300 -0.129 0.000 1.168 154 P CA 0.690 63.754 63.100 -0.061 0.000 0.793 154 P CB 0.273 31.878 31.700 -0.159 0.000 0.851 155 F N 0.318 120.327 119.950 0.100 0.000 2.458 155 F HA 0.545 5.072 4.527 -0.000 0.000 0.330 155 F C 0.788 176.612 175.800 0.041 0.000 1.082 155 F CA -1.201 56.847 58.000 0.081 0.000 0.995 155 F CB 1.618 40.683 39.000 0.109 0.000 1.170 155 F HN -0.305 nan 8.300 nan 0.000 0.478 156 M N 3.629 123.386 119.600 0.261 0.000 2.253 156 M HA 0.756 5.236 4.480 -0.000 0.000 0.314 156 M C -2.161 174.209 176.300 0.116 0.000 1.019 156 M CA -0.441 54.967 55.300 0.179 0.000 0.932 156 M CB 1.423 34.138 32.600 0.192 0.000 1.606 156 M HN 0.372 nan 8.290 nan 0.000 0.430 157 V N 4.956 124.835 119.914 -0.059 0.000 2.735 157 V HA 0.586 4.706 4.120 -0.000 0.000 0.310 157 V C -1.320 174.649 176.094 -0.209 0.000 1.061 157 V CA -0.537 61.720 62.300 -0.071 0.000 0.913 157 V CB 2.214 33.916 31.823 -0.201 0.000 1.005 157 V HN 0.769 nan 8.190 nan 0.000 0.428 158 F N 2.632 122.585 119.950 0.005 0.000 2.449 158 F HA 0.836 5.363 4.527 -0.000 0.000 0.342 158 F C 0.415 176.240 175.800 0.041 0.000 1.127 158 F CA -0.248 57.766 58.000 0.023 0.000 0.975 158 F CB 1.913 40.935 39.000 0.038 0.000 1.146 158 F HN 0.636 nan 8.300 nan 0.000 0.444 159 A N 1.915 124.835 122.820 0.168 0.000 2.556 159 A HA 0.616 4.935 4.320 -0.000 0.000 0.294 159 A C -1.069 176.625 177.584 0.184 0.000 1.091 159 A CA -0.816 51.323 52.037 0.170 0.000 0.704 159 A CB 1.046 20.109 19.000 0.104 0.000 1.300 159 A HN 0.837 nan 8.150 nan 0.000 0.406 160 C N 0.261 119.706 119.300 0.242 0.000 2.689 160 C HA 0.394 4.853 4.460 -0.000 0.000 0.409 160 C C 1.952 177.038 174.990 0.160 0.000 1.293 160 C CA 0.498 59.669 59.018 0.256 0.000 2.136 160 C CB 0.208 28.206 27.740 0.431 0.000 2.719 160 C HN 0.849 nan 8.230 nan 0.000 0.644 161 S N 1.449 117.228 115.700 0.131 0.000 2.453 161 S HA -0.074 4.395 4.470 -0.000 0.000 0.231 161 S C 0.600 175.228 174.600 0.047 0.000 1.005 161 S CA 0.477 58.712 58.200 0.058 0.000 0.949 161 S CB -0.467 62.751 63.200 0.031 0.000 0.774 161 S HN 0.951 nan 8.310 nan 0.000 0.510 162 D N 2.138 122.596 120.400 0.096 0.000 2.877 162 D HA -0.093 4.547 4.640 -0.000 0.000 0.220 162 D C 1.184 177.470 176.300 -0.024 0.000 1.089 162 D CA 0.583 54.614 54.000 0.052 0.000 0.811 162 D CB 0.604 41.432 40.800 0.048 0.000 1.162 162 D HN 0.321 nan 8.370 nan 0.000 0.513 163 S N 3.961 119.631 115.700 -0.050 0.000 2.474 163 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 163 S C 1.469 175.993 174.600 -0.128 0.000 0.997 163 S CA 0.548 58.696 58.200 -0.087 0.000 0.949 163 S CB 0.041 63.190 63.200 -0.085 0.000 0.766 163 S HN 0.580 nan 8.310 nan 0.000 0.517 164 R N 1.007 121.420 120.500 -0.146 0.000 2.310 164 R HA 0.210 4.550 4.340 -0.000 0.000 0.202 164 R C 0.713 176.990 176.300 -0.039 0.000 0.933 164 R CA 0.629 56.616 56.100 -0.187 0.000 1.054 164 R CB 0.309 30.354 30.300 -0.425 0.000 0.985 164 R HN 0.521 nan 8.270 nan 0.000 0.489 165 V N -3.194 116.712 119.914 -0.013 0.000 2.841 165 V HA 0.248 4.367 4.120 -0.000 0.000 0.363 165 V C 0.054 176.169 176.094 0.035 0.000 1.330 165 V CA -1.269 61.095 62.300 0.106 0.000 1.207 165 V CB -0.013 31.881 31.823 0.119 0.000 1.318 165 V HN 0.178 nan 8.190 nan 0.000 0.603 166 C N 5.018 124.286 119.300 -0.055 0.000 2.638 166 C HA 0.354 4.813 4.460 -0.000 0.000 0.410 166 C C 0.524 175.515 174.990 0.002 0.000 1.404 166 C CA -0.191 58.790 59.018 -0.062 0.000 1.651 166 C CB 0.837 28.480 27.740 -0.160 0.000 2.495 166 C HN 0.679 nan 8.230 nan 0.000 0.606 167 P HA -0.110 nan 4.420 nan 0.000 0.216 167 P C 1.370 178.737 177.300 0.111 0.000 1.150 167 P CA 1.599 64.712 63.100 0.021 0.000 0.837 167 P CB -0.004 31.649 31.700 -0.078 0.000 0.786 168 S N -1.533 114.230 115.700 0.105 0.000 2.547 168 S HA -0.099 4.370 4.470 -0.000 0.000 0.235 168 S C 1.477 176.190 174.600 0.189 0.000 0.980 168 S CA 0.855 59.165 58.200 0.184 0.000 0.941 168 S CB -0.745 62.539 63.200 0.140 0.000 0.763 168 S HN 0.345 nan 8.310 nan 0.000 0.532 169 H N -0.437 118.629 119.070 -0.008 0.000 2.367 169 H HA 0.249 4.805 4.556 -0.000 0.000 0.304 169 H C 2.046 177.312 175.328 -0.102 0.000 1.023 169 H CA 0.756 56.777 56.048 -0.045 0.000 1.342 169 H CB -0.426 29.307 29.762 -0.047 0.000 1.486 169 H HN 0.108 nan 8.280 nan 0.000 0.596 170 V N 0.862 120.776 119.914 -0.000 0.000 2.469 170 V HA -0.170 3.950 4.120 -0.000 0.000 0.251 170 V C 1.334 177.271 176.094 -0.262 0.000 1.064 170 V CA 1.563 63.728 62.300 -0.225 0.000 1.066 170 V CB -0.429 31.163 31.823 -0.385 0.000 0.667 170 V HN 0.306 nan 8.190 nan 0.000 0.461 171 L N -0.394 120.739 121.223 -0.151 0.000 3.168 171 L HA 0.355 4.695 4.340 -0.000 0.000 0.277 171 L C 0.576 177.221 176.870 -0.375 0.000 1.245 171 L CA -0.120 54.551 54.840 -0.281 0.000 1.035 171 L CB 0.088 42.055 42.059 -0.154 0.000 1.399 171 L HN 0.224 nan 8.230 nan 0.000 0.580 172 D N 1.113 121.385 120.400 -0.214 0.000 2.733 172 D HA -0.268 4.372 4.640 -0.000 0.000 0.232 172 D C -0.156 176.003 176.300 -0.235 0.000 1.161 172 D CA 0.775 54.651 54.000 -0.205 0.000 0.653 172 D CB -0.952 39.712 40.800 -0.227 0.000 1.052 172 D HN 0.112 nan 8.370 nan 0.000 0.424 173 F N 0.823 120.693 119.950 -0.133 0.000 2.504 173 F HA 0.173 4.699 4.527 -0.000 0.000 0.369 173 F C 1.564 177.331 175.800 -0.054 0.000 1.082 173 F CA 0.046 57.976 58.000 -0.116 0.000 1.216 173 F CB 0.644 39.566 39.000 -0.131 0.000 1.108 173 F HN -0.104 nan 8.300 nan 0.000 0.554 174 Q N 5.273 125.147 119.800 0.123 0.000 2.199 174 Q HA 0.316 4.656 4.340 -0.000 0.000 0.232 174 Q C -2.258 173.825 176.000 0.138 0.000 0.969 174 Q CA -2.156 53.706 55.803 0.099 0.000 0.925 174 Q CB 0.347 29.105 28.738 0.033 0.000 1.198 174 Q HN 0.304 nan 8.270 nan 0.000 0.494 175 P HA 0.024 nan 4.420 nan 0.000 0.267 175 P C 0.366 177.724 177.300 0.096 0.000 1.205 175 P CA 0.826 64.011 63.100 0.142 0.000 0.765 175 P CB 0.488 32.328 31.700 0.233 0.000 0.828 176 G N 2.893 111.765 108.800 0.120 0.000 2.194 176 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 176 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 176 G C 0.914 175.902 174.900 0.147 0.000 0.987 176 G CA 0.155 45.323 45.100 0.113 0.000 0.635 176 G HN 0.536 nan 8.290 nan 0.000 0.520 177 E N -0.001 120.315 120.200 0.192 0.000 2.140 177 E HA 0.449 4.799 4.350 -0.000 0.000 0.191 177 E C 1.133 177.933 176.600 0.333 0.000 0.973 177 E CA 0.861 57.446 56.400 0.309 0.000 0.829 177 E CB 0.223 30.174 29.700 0.419 0.000 0.781 177 E HN 0.852 nan 8.360 nan 0.000 0.466 178 A N 0.754 123.661 122.820 0.145 0.000 2.408 178 A HA 0.388 4.707 4.320 -0.000 0.000 0.295 178 A C -1.494 176.106 177.584 0.026 0.000 1.040 178 A CA -0.610 51.418 52.037 -0.014 0.000 0.707 178 A CB 0.600 19.228 19.000 -0.620 0.000 1.235 178 A HN 0.152 nan 8.150 nan 0.000 0.418 179 F N 3.806 123.721 119.950 -0.059 0.000 2.438 179 F HA 0.523 5.049 4.527 -0.000 0.000 0.360 179 F C -0.259 175.449 175.800 -0.153 0.000 1.118 179 F CA -0.012 57.952 58.000 -0.060 0.000 1.164 179 F CB 0.756 39.755 39.000 -0.002 0.000 1.131 179 F HN 0.344 nan 8.300 nan 0.000 0.527 180 V N 6.645 126.301 119.914 -0.429 0.000 2.581 180 V HA 0.545 4.665 4.120 -0.000 0.000 0.303 180 V C -0.548 175.234 176.094 -0.520 0.000 1.041 180 V CA -0.929 61.118 62.300 -0.423 0.000 0.907 180 V CB 1.677 33.312 31.823 -0.313 0.000 0.994 180 V HN 0.476 nan 8.190 nan 0.000 0.442 181 V N 5.021 124.631 119.914 -0.507 0.000 2.487 181 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 181 V C -0.214 175.736 176.094 -0.240 0.000 1.028 181 V CA -0.674 61.353 62.300 -0.454 0.000 0.860 181 V CB 1.907 33.296 31.823 -0.724 0.000 0.991 181 V HN 0.858 nan 8.190 nan 0.000 0.427 182 R N 3.959 124.377 120.500 -0.138 0.000 2.561 182 R HA 0.674 5.014 4.340 -0.000 0.000 0.297 182 R C -0.993 175.307 176.300 -0.000 0.000 0.969 182 R CA -0.681 55.397 56.100 -0.036 0.000 0.879 182 R CB 2.235 32.500 30.300 -0.058 0.000 1.178 182 R HN 0.970 nan 8.270 nan 0.000 0.445 183 N N -1.102 117.651 118.700 0.088 0.000 3.039 183 N HA 0.170 4.909 4.740 -0.000 0.000 0.257 183 N C -1.188 174.425 175.510 0.172 0.000 1.497 183 N CA -0.883 52.211 53.050 0.072 0.000 0.861 183 N CB 0.727 39.281 38.487 0.112 0.000 1.479 183 N HN 0.099 nan 8.380 nan 0.000 0.547 184 V N 0.502 120.514 119.914 0.165 0.000 2.529 184 V HA 0.394 4.513 4.120 -0.000 0.000 0.292 184 V C 1.211 177.569 176.094 0.440 0.000 1.028 184 V CA 0.675 63.146 62.300 0.286 0.000 1.074 184 V CB -0.381 31.602 31.823 0.267 0.000 0.958 184 V HN 1.238 nan 8.190 nan 0.000 0.481 185 A N 5.321 128.318 122.820 0.296 0.000 2.860 185 A HA -0.227 4.093 4.320 -0.000 0.000 0.267 185 A C 1.078 178.781 177.584 0.198 0.000 1.421 185 A CA 0.808 52.971 52.037 0.209 0.000 0.831 185 A CB -2.141 16.959 19.000 0.166 0.000 1.041 185 A HN 1.991 nan 8.150 nan 0.000 0.623 186 N N -2.184 116.672 118.700 0.260 0.000 2.702 186 N HA -0.216 4.524 4.740 -0.000 0.000 0.255 186 N C -0.244 175.379 175.510 0.189 0.000 0.983 186 N CA 1.507 54.714 53.050 0.262 0.000 0.768 186 N CB -1.894 36.732 38.487 0.231 0.000 0.918 186 N HN 0.855 nan 8.380 nan 0.000 0.540 187 L N 0.108 121.452 121.223 0.202 0.000 2.350 187 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 187 L C 0.555 177.386 176.870 -0.066 0.000 1.099 187 L CA -0.948 53.876 54.840 -0.027 0.000 0.808 187 L CB 1.621 43.519 42.059 -0.268 0.000 1.149 187 L HN -0.041 nan 8.230 nan 0.000 0.442 188 V N 3.863 123.616 119.914 -0.267 0.000 2.350 188 V HA 0.363 4.483 4.120 -0.000 0.000 0.285 188 V C -2.096 173.826 176.094 -0.287 0.000 1.014 188 V CA -1.459 60.629 62.300 -0.353 0.000 0.831 188 V CB 1.350 32.795 31.823 -0.630 0.000 1.000 188 V HN 0.607 nan 8.190 nan 0.000 0.433 189 P HA 0.399 nan 4.420 nan 0.000 0.282 189 P C -2.739 174.493 177.300 -0.113 0.000 1.259 189 P CA -2.135 60.691 63.100 -0.456 0.000 0.826 189 P CB 1.074 32.048 31.700 -1.211 0.000 1.064 190 P HA -0.015 nan 4.420 nan 0.000 0.271 190 P C -0.219 177.079 177.300 -0.002 0.000 1.233 190 P CA -0.062 63.043 63.100 0.009 0.000 0.789 190 P CB 0.269 31.970 31.700 0.002 0.000 0.951 191 Y N 1.138 121.093 120.300 -0.574 0.000 2.805 191 Y HA 0.012 4.562 4.550 -0.000 0.000 0.331 191 Y C 0.377 176.216 175.900 -0.103 0.000 1.241 191 Y CA 1.289 58.992 58.100 -0.662 0.000 1.546 191 Y CB -0.037 37.939 38.460 -0.807 0.000 1.248 191 Y HN 0.323 nan 8.280 nan 0.000 0.559 192 D N 5.524 125.892 120.400 -0.052 0.000 2.251 192 D HA 0.029 4.669 4.640 -0.000 0.000 0.210 192 D C -0.211 176.079 176.300 -0.016 0.000 1.304 192 D CA -0.301 53.746 54.000 0.077 0.000 0.912 192 D CB 0.853 41.758 40.800 0.175 0.000 1.553 192 D HN 0.813 nan 8.370 nan 0.000 0.526 193 Q N 1.151 120.917 119.800 -0.055 0.000 2.224 193 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 193 Q C 1.877 177.880 176.000 0.006 0.000 0.970 193 Q CA 1.671 57.457 55.803 -0.028 0.000 0.865 193 Q CB 0.321 29.071 28.738 0.019 0.000 0.922 193 Q HN 0.496 nan 8.270 nan 0.000 0.445 194 A N 1.071 123.887 122.820 -0.006 0.000 1.903 194 A HA -0.079 4.241 4.320 -0.000 0.000 0.213 194 A C 1.736 179.278 177.584 -0.071 0.000 1.185 194 A CA 1.020 53.042 52.037 -0.024 0.000 0.628 194 A CB 0.086 19.072 19.000 -0.023 0.000 0.830 194 A HN 0.099 nan 8.150 nan 0.000 0.446 195 K N -2.286 118.006 120.400 -0.181 0.000 2.354 195 K HA 0.193 4.513 4.320 -0.000 0.000 0.194 195 K C -0.423 175.943 176.600 -0.390 0.000 1.038 195 K CA 0.409 56.464 56.287 -0.386 0.000 1.052 195 K CB 0.352 32.401 32.500 -0.752 0.000 0.861 195 K HN 0.625 nan 8.250 nan 0.000 0.535 196 Y N -0.826 119.545 120.300 0.118 0.000 2.712 196 Y HA 0.285 4.835 4.550 -0.000 0.000 0.250 196 Y C 1.270 177.249 175.900 0.132 0.000 1.101 196 Y CA -0.673 57.526 58.100 0.166 0.000 1.118 196 Y CB 0.763 39.342 38.460 0.198 0.000 1.203 196 Y HN -0.033 nan 8.280 nan 0.000 0.587 197 A N 0.504 123.439 122.820 0.191 0.000 1.986 197 A HA -0.200 4.119 4.320 -0.000 0.000 0.220 197 A C 2.380 180.056 177.584 0.154 0.000 1.171 197 A CA 2.259 54.376 52.037 0.133 0.000 0.640 197 A CB -1.025 18.021 19.000 0.077 0.000 0.811 197 A HN 0.654 nan 8.150 nan 0.000 0.451 198 G N -1.046 107.854 108.800 0.165 0.000 2.480 198 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 198 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 198 G C 1.611 176.616 174.900 0.174 0.000 1.200 198 G CA 1.736 46.914 45.100 0.131 0.000 0.782 198 G HN 0.433 nan 8.290 nan 0.000 0.554 199 T N 0.959 115.668 114.554 0.259 0.000 2.708 199 T HA -0.046 4.303 4.350 -0.000 0.000 0.266 199 T C 2.494 177.348 174.700 0.256 0.000 1.037 199 T CA 1.588 63.863 62.100 0.291 0.000 1.146 199 T CB -0.720 68.340 68.868 0.320 0.000 0.865 199 T HN 0.378 nan 8.240 nan 0.000 0.435 200 G N 1.079 110.055 108.800 0.293 0.000 2.440 200 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 200 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 200 G C 1.823 176.875 174.900 0.254 0.000 1.154 200 G CA 0.942 46.242 45.100 0.333 0.000 0.767 200 G HN 0.588 nan 8.290 nan 0.000 0.552 201 A N 1.038 123.968 122.820 0.183 0.000 1.930 201 A HA 0.311 4.631 4.320 -0.000 0.000 0.217 201 A C 2.795 180.484 177.584 0.175 0.000 1.175 201 A CA 2.152 54.273 52.037 0.140 0.000 0.627 201 A CB -0.679 18.371 19.000 0.084 0.000 0.815 201 A HN 0.741 nan 8.150 nan 0.000 0.443 202 A N 0.021 122.960 122.820 0.198 0.000 1.873 202 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 202 A C 2.108 179.889 177.584 0.327 0.000 1.186 202 A CA 1.451 53.666 52.037 0.296 0.000 0.616 202 A CB -0.578 18.532 19.000 0.185 0.000 0.823 202 A HN 0.483 nan 8.150 nan 0.000 0.442 203 I N -0.643 120.079 120.570 0.252 0.000 2.226 203 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 203 I C 2.575 178.788 176.117 0.160 0.000 1.100 203 I CA 1.760 63.198 61.300 0.229 0.000 1.374 203 I CB -0.355 37.721 38.000 0.127 0.000 1.057 203 I HN 0.531 nan 8.210 nan 0.000 0.413 204 E N 0.586 120.832 120.200 0.076 0.000 2.058 204 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 204 E C 2.300 178.848 176.600 -0.087 0.000 0.997 204 E CA 1.587 57.805 56.400 -0.304 0.000 0.801 204 E CB -0.212 29.356 29.700 -0.220 0.000 0.746 204 E HN 0.464 nan 8.360 nan 0.000 0.450 205 Y N 0.568 120.825 120.300 -0.072 0.000 2.181 205 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 205 Y C 2.028 177.779 175.900 -0.249 0.000 1.146 205 Y CA 1.725 59.761 58.100 -0.106 0.000 1.164 205 Y CB -0.454 37.919 38.460 -0.146 0.000 0.982 205 Y HN 0.164 nan 8.280 nan 0.000 0.515 206 A N -0.777 121.885 122.820 -0.263 0.000 1.845 206 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 206 A C 2.342 179.780 177.584 -0.243 0.000 1.195 206 A CA 2.211 53.988 52.037 -0.433 0.000 0.616 206 A CB -1.347 17.541 19.000 -0.187 0.000 0.832 206 A HN 0.278 nan 8.150 nan 0.000 0.443 207 V N 0.012 119.862 119.914 -0.107 0.000 2.261 207 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 207 V C 2.527 178.534 176.094 -0.145 0.000 1.047 207 V CA 2.047 64.311 62.300 -0.061 0.000 1.015 207 V CB -0.738 31.140 31.823 0.093 0.000 0.642 207 V HN 0.534 nan 8.190 nan 0.000 0.446 208 L N -1.529 119.554 121.223 -0.232 0.000 2.249 208 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 208 L C 2.462 179.036 176.870 -0.493 0.000 1.090 208 L CA 0.960 55.601 54.840 -0.332 0.000 0.802 208 L CB -0.533 41.281 42.059 -0.408 0.000 0.947 208 L HN 0.440 nan 8.230 nan 0.000 0.453 209 H N -0.520 118.297 119.070 -0.421 0.000 2.379 209 H HA 0.150 4.706 4.556 -0.000 0.000 0.308 209 H C 2.138 177.177 175.328 -0.482 0.000 1.047 209 H CA 0.747 56.487 56.048 -0.513 0.000 1.371 209 H CB 0.469 29.704 29.762 -0.878 0.000 1.449 209 H HN 0.210 nan 8.280 nan 0.000 0.564 210 L N 0.980 121.932 121.223 -0.452 0.000 2.492 210 L HA -0.009 4.331 4.340 -0.000 0.000 0.223 210 L C 0.291 177.036 176.870 -0.210 0.000 1.132 210 L CA 0.245 54.888 54.840 -0.329 0.000 0.850 210 L CB 0.031 41.851 42.059 -0.399 0.000 0.966 210 L HN 0.101 nan 8.230 nan 0.000 0.454 211 K N 0.088 120.366 120.400 -0.203 0.000 3.150 211 K HA -0.143 4.177 4.320 -0.000 0.000 0.267 211 K C 0.082 176.622 176.600 -0.100 0.000 1.028 211 K CA 0.636 56.844 56.287 -0.133 0.000 0.753 211 K CB -2.651 29.782 32.500 -0.111 0.000 1.288 211 K HN 0.335 nan 8.250 nan 0.000 0.473 212 V N -2.203 117.652 119.914 -0.098 0.000 3.287 212 V HA 0.138 4.258 4.120 -0.000 0.000 0.306 212 V C 1.504 177.562 176.094 -0.059 0.000 1.103 212 V CA 0.510 62.773 62.300 -0.061 0.000 1.159 212 V CB 1.455 33.267 31.823 -0.018 0.000 1.036 212 V HN 0.296 nan 8.190 nan 0.000 0.487 213 S N 1.048 116.692 115.700 -0.093 0.000 2.505 213 S HA 0.273 4.743 4.470 -0.000 0.000 0.216 213 S C 0.467 175.008 174.600 -0.098 0.000 1.018 213 S CA -0.181 57.957 58.200 -0.104 0.000 0.911 213 S CB -0.293 62.813 63.200 -0.156 0.000 0.818 213 S HN 0.892 nan 8.310 nan 0.000 0.497 214 N N 0.558 119.194 118.700 -0.107 0.000 2.284 214 N HA 0.530 5.270 4.740 -0.000 0.000 0.289 214 N C -1.683 173.885 175.510 0.097 0.000 1.179 214 N CA -0.403 52.630 53.050 -0.028 0.000 0.774 214 N CB 2.235 40.652 38.487 -0.116 0.000 1.548 214 N HN 0.027 nan 8.380 nan 0.000 0.473 215 I N 1.765 122.417 120.570 0.137 0.000 2.468 215 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 215 I C -0.889 175.342 176.117 0.191 0.000 1.038 215 I CA -0.732 60.683 61.300 0.192 0.000 1.083 215 I CB 2.015 40.121 38.000 0.177 0.000 1.223 215 I HN 0.069 nan 8.210 nan 0.000 0.443 216 V N 6.988 127.042 119.914 0.234 0.000 2.459 216 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 216 V C -0.145 176.064 176.094 0.191 0.000 1.029 216 V CA -0.771 61.634 62.300 0.175 0.000 0.874 216 V CB 2.086 34.033 31.823 0.208 0.000 0.985 216 V HN 0.345 nan 8.190 nan 0.000 0.438 217 V N 6.227 126.191 119.914 0.083 0.000 2.357 217 V HA 0.503 4.623 4.120 -0.000 0.000 0.284 217 V C -0.233 175.879 176.094 0.029 0.000 1.018 217 V CA -0.284 62.073 62.300 0.096 0.000 0.841 217 V CB 1.393 33.204 31.823 -0.020 0.000 0.991 217 V HN 0.700 nan 8.190 nan 0.000 0.437 218 I N 4.405 125.046 120.570 0.118 0.000 2.355 218 I HA 0.643 4.813 4.170 -0.000 0.000 0.288 218 I C 0.884 177.105 176.117 0.174 0.000 0.999 218 I CA -0.206 61.168 61.300 0.123 0.000 1.163 218 I CB 1.642 39.766 38.000 0.206 0.000 1.316 218 I HN 0.668 nan 8.210 nan 0.000 0.454 219 G N 3.728 112.634 108.800 0.176 0.000 2.531 219 G HA2 0.698 4.658 3.960 -0.000 0.000 0.313 219 G HA3 0.698 4.658 3.960 -0.000 0.000 0.313 219 G C -1.098 173.927 174.900 0.208 0.000 1.238 219 G CA -0.189 45.032 45.100 0.200 0.000 0.994 219 G HN 0.812 nan 8.290 nan 0.000 0.493 220 H N -2.639 116.484 119.070 0.089 0.000 2.981 220 H HA 0.643 5.198 4.556 -0.000 0.000 0.327 220 H C -0.186 174.945 175.328 -0.328 0.000 1.342 220 H CA -0.403 55.470 56.048 -0.292 0.000 1.123 220 H CB 0.657 30.329 29.762 -0.151 0.000 1.851 220 H HN 0.675 nan 8.280 nan 0.000 0.531 221 S N 0.548 115.886 115.700 -0.603 0.000 2.576 221 S HA 0.431 4.900 4.470 -0.000 0.000 0.276 221 S C 0.942 175.334 174.600 -0.347 0.000 1.339 221 S CA -0.256 57.639 58.200 -0.508 0.000 1.039 221 S CB 0.370 63.097 63.200 -0.789 0.000 0.902 221 S HN 2.003 nan 8.310 nan 0.000 0.516 222 A N 0.348 123.087 122.820 -0.136 0.000 2.745 222 A HA -0.186 4.133 4.320 -0.000 0.000 0.296 222 A C 0.580 178.285 177.584 0.201 0.000 1.500 222 A CA 0.372 52.449 52.037 0.066 0.000 0.766 222 A CB -2.551 16.572 19.000 0.205 0.000 1.030 222 A HN 1.577 nan 8.150 nan 0.000 0.489 223 C N 0.420 119.715 119.300 -0.007 0.000 2.566 223 C HA 0.513 4.973 4.460 -0.000 0.000 0.393 223 C C 2.080 177.121 174.990 0.085 0.000 1.309 223 C CA 0.449 59.447 59.018 -0.033 0.000 1.801 223 C CB -0.590 26.903 27.740 -0.412 0.000 2.493 223 C HN 1.223 nan 8.230 nan 0.000 0.575 224 G N 4.505 113.410 108.800 0.176 0.000 2.446 224 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.217 224 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.217 224 G C 1.630 176.609 174.900 0.131 0.000 1.168 224 G CA 1.055 46.242 45.100 0.146 0.000 0.771 224 G HN 1.026 nan 8.290 nan 0.000 0.551 225 G N 1.117 110.010 108.800 0.155 0.000 2.446 225 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 225 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 225 G C 1.645 176.626 174.900 0.135 0.000 1.168 225 G CA 0.958 46.168 45.100 0.183 0.000 0.771 225 G HN 0.328 nan 8.290 nan 0.000 0.551 226 I N 0.865 121.472 120.570 0.061 0.000 2.394 226 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 226 I C 2.485 178.615 176.117 0.022 0.000 1.136 226 I CA 1.056 62.364 61.300 0.015 0.000 1.425 226 I CB -0.749 37.215 38.000 -0.059 0.000 1.079 226 I HN 0.247 nan 8.210 nan 0.000 0.425 227 K N 1.064 121.490 120.400 0.044 0.000 2.057 227 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 227 K C 2.146 178.792 176.600 0.078 0.000 1.049 227 K CA 1.543 57.893 56.287 0.105 0.000 0.931 227 K CB -0.249 32.333 32.500 0.137 0.000 0.714 227 K HN 0.331 nan 8.250 nan 0.000 0.440 228 G N 1.596 110.392 108.800 -0.006 0.000 2.404 228 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 228 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 228 G C 1.407 176.306 174.900 -0.002 0.000 1.174 228 G CA 0.775 45.713 45.100 -0.270 0.000 0.780 228 G HN 0.320 nan 8.290 nan 0.000 0.537 229 L N 0.401 121.774 121.223 0.250 0.000 2.051 229 L HA -0.053 4.286 4.340 -0.000 0.000 0.214 229 L C 2.600 179.633 176.870 0.272 0.000 1.076 229 L CA 1.620 56.661 54.840 0.335 0.000 0.758 229 L CB -0.345 41.788 42.059 0.123 0.000 0.890 229 L HN 0.224 nan 8.230 nan 0.000 0.433 230 L N -1.071 120.251 121.223 0.164 0.000 2.131 230 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 230 L C 2.444 179.459 176.870 0.242 0.000 1.087 230 L CA 1.188 56.138 54.840 0.184 0.000 0.767 230 L CB -0.455 41.680 42.059 0.126 0.000 0.917 230 L HN 0.488 nan 8.230 nan 0.000 0.441 231 S N -1.375 114.414 115.700 0.148 0.000 2.478 231 S HA 0.052 4.522 4.470 -0.000 0.000 0.222 231 S C 0.662 175.251 174.600 -0.018 0.000 1.008 231 S CA -0.254 57.948 58.200 0.003 0.000 0.928 231 S CB -0.409 62.691 63.200 -0.167 0.000 0.781 231 S HN 0.094 nan 8.310 nan 0.000 0.518 232 F N 3.369 123.400 119.950 0.135 0.000 2.443 232 F HA 0.266 4.793 4.527 -0.000 0.000 0.353 232 F C -0.755 175.094 175.800 0.081 0.000 1.101 232 F CA -2.263 55.721 58.000 -0.027 0.000 1.226 232 F CB 0.988 39.838 39.000 -0.251 0.000 1.140 232 F HN 0.016 nan 8.300 nan 0.000 0.557 233 P HA -0.133 nan 4.420 nan 0.000 0.220 233 P C 0.172 177.640 177.300 0.280 0.000 1.152 233 P CA 0.885 64.098 63.100 0.188 0.000 0.812 233 P CB 0.098 31.860 31.700 0.102 0.000 0.792 234 F N 1.179 121.207 119.950 0.130 0.000 2.943 234 F HA -0.176 4.351 4.527 -0.000 0.000 0.258 234 F C 0.231 176.114 175.800 0.138 0.000 0.995 234 F CA 1.019 59.107 58.000 0.147 0.000 0.896 234 F CB -2.427 36.644 39.000 0.118 0.000 0.821 234 F HN 0.153 nan 8.300 nan 0.000 0.828 235 D N -1.241 119.272 120.400 0.189 0.000 2.462 235 D HA 0.437 5.076 4.640 -0.000 0.000 0.221 235 D C 1.632 177.992 176.300 0.101 0.000 1.173 235 D CA 0.515 54.597 54.000 0.136 0.000 0.831 235 D CB 0.431 41.290 40.800 0.097 0.000 1.001 235 D HN 0.534 nan 8.370 nan 0.000 0.499 236 G N 0.156 109.030 108.800 0.122 0.000 2.238 236 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 236 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 236 G C 0.418 175.319 174.900 0.002 0.000 0.996 236 G CA 0.127 45.248 45.100 0.034 0.000 0.632 236 G HN 0.713 nan 8.290 nan 0.000 0.503 237 T N -0.845 113.755 114.554 0.076 0.000 2.867 237 T HA 0.726 5.075 4.350 -0.000 0.000 0.282 237 T C -0.760 174.079 174.700 0.232 0.000 1.000 237 T CA -0.660 61.483 62.100 0.072 0.000 1.042 237 T CB 2.494 71.386 68.868 0.039 0.000 0.973 237 T HN 0.290 nan 8.240 nan 0.000 0.465 238 Y N 0.712 120.915 120.300 -0.161 0.000 2.524 238 Y HA 0.577 5.127 4.550 -0.000 0.000 0.344 238 Y C 0.961 176.745 175.900 -0.193 0.000 1.012 238 Y CA -1.785 56.169 58.100 -0.243 0.000 1.068 238 Y CB 2.583 40.907 38.460 -0.227 0.000 1.249 238 Y HN 0.877 nan 8.280 nan 0.000 0.468 239 S N -1.626 113.993 115.700 -0.135 0.000 2.900 239 S HA 0.247 4.716 4.470 -0.000 0.000 0.253 239 S C -0.170 174.377 174.600 -0.089 0.000 1.029 239 S CA 0.012 58.166 58.200 -0.076 0.000 1.096 239 S CB -0.219 62.964 63.200 -0.028 0.000 1.067 239 S HN 0.636 nan 8.310 nan 0.000 0.610 240 T N -1.579 112.880 114.554 -0.159 0.000 2.906 240 T HA 0.585 4.935 4.350 -0.000 0.000 0.295 240 T C -0.419 174.226 174.700 -0.092 0.000 1.075 240 T CA -0.555 61.482 62.100 -0.106 0.000 1.005 240 T CB 1.712 70.482 68.868 -0.163 0.000 1.136 240 T HN -0.196 nan 8.240 nan 0.000 0.498 241 D N -0.150 120.195 120.400 -0.092 0.000 2.183 241 D HA 0.179 4.819 4.640 -0.000 0.000 0.205 241 D C 0.777 176.758 176.300 -0.531 0.000 0.962 241 D CA 1.094 54.891 54.000 -0.338 0.000 0.849 241 D CB 0.025 40.574 40.800 -0.418 0.000 0.978 241 D HN 0.603 nan 8.370 nan 0.000 0.488 242 F N -0.836 119.151 119.950 0.063 0.000 2.754 242 F HA 0.303 4.830 4.527 -0.000 0.000 0.316 242 F C 1.986 177.865 175.800 0.132 0.000 0.959 242 F CA -0.349 57.715 58.000 0.108 0.000 1.148 242 F CB 0.109 39.159 39.000 0.083 0.000 0.951 242 F HN -0.228 nan 8.300 nan 0.000 0.625 243 I N 0.998 121.737 120.570 0.282 0.000 2.113 243 I HA -0.349 3.821 4.170 -0.000 0.000 0.242 243 I C 2.125 178.353 176.117 0.185 0.000 1.064 243 I CA 1.949 63.404 61.300 0.258 0.000 1.320 243 I CB -0.407 37.738 38.000 0.242 0.000 1.028 243 I HN 0.224 nan 8.210 nan 0.000 0.406 244 E N 0.156 120.234 120.200 -0.203 0.000 2.077 244 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 244 E C 2.201 178.828 176.600 0.046 0.000 0.989 244 E CA 0.847 56.987 56.400 -0.434 0.000 0.800 244 E CB 0.002 28.768 29.700 -1.558 0.000 0.746 244 E HN 0.318 nan 8.360 nan 0.000 0.452 245 E N 0.236 120.545 120.200 0.181 0.000 2.077 245 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 245 E C 1.586 178.453 176.600 0.445 0.000 0.989 245 E CA 0.805 57.465 56.400 0.432 0.000 0.800 245 E CB -0.254 29.711 29.700 0.442 0.000 0.746 245 E HN 0.476 nan 8.360 nan 0.000 0.452 246 W N 1.388 122.842 121.300 0.258 0.000 2.408 246 W HA -0.145 4.514 4.660 -0.000 0.000 0.311 246 W C 1.815 178.443 176.519 0.182 0.000 1.190 246 W CA 1.993 59.477 57.345 0.231 0.000 1.321 246 W CB 0.031 29.615 29.460 0.207 0.000 1.143 246 W HN -0.032 nan 8.180 nan 0.000 0.501 247 V N 1.230 121.257 119.914 0.188 0.000 3.444 247 V HA -0.181 3.939 4.120 -0.000 0.000 0.271 247 V C 1.975 178.018 176.094 -0.084 0.000 1.188 247 V CA 1.996 64.310 62.300 0.023 0.000 1.168 247 V CB -1.219 30.758 31.823 0.256 0.000 0.810 247 V HN 0.306 nan 8.190 nan 0.000 0.500 248 K N 0.783 121.156 120.400 -0.045 0.000 2.365 248 K HA 0.023 4.343 4.320 -0.000 0.000 0.199 248 K C 1.838 178.294 176.600 -0.240 0.000 1.045 248 K CA 1.617 57.757 56.287 -0.245 0.000 0.962 248 K CB -0.522 32.001 32.500 0.039 0.000 0.759 248 K HN 0.490 nan 8.250 nan 0.000 0.469 249 I N 2.093 122.507 120.570 -0.261 0.000 2.248 249 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 249 I C 2.151 178.120 176.117 -0.248 0.000 1.107 249 I CA 1.521 62.644 61.300 -0.296 0.000 1.373 249 I CB -0.519 37.166 38.000 -0.524 0.000 1.055 249 I HN 0.458 nan 8.210 nan 0.000 0.418 250 G N 0.086 108.737 108.800 -0.249 0.000 3.262 250 G HA2 0.159 4.119 3.960 -0.000 0.000 0.228 250 G HA3 0.159 4.119 3.960 -0.000 0.000 0.228 250 G C 1.410 176.196 174.900 -0.189 0.000 1.197 250 G CA -0.263 44.722 45.100 -0.191 0.000 0.819 250 G HN 0.246 nan 8.290 nan 0.000 0.531 251 L N 0.908 121.990 121.223 -0.236 0.000 2.131 251 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 251 L C 0.338 177.124 176.870 -0.138 0.000 1.092 251 L CA 0.988 55.687 54.840 -0.236 0.000 0.759 251 L CB -0.640 41.249 42.059 -0.283 0.000 0.903 251 L HN 0.158 nan 8.230 nan 0.000 0.435 252 P HA -0.176 nan 4.420 nan 0.000 0.218 252 P C 1.304 178.561 177.300 -0.072 0.000 1.149 252 P CA 1.789 64.842 63.100 -0.079 0.000 0.817 252 P CB 0.089 31.747 31.700 -0.070 0.000 0.785 253 A N 0.626 123.397 122.820 -0.081 0.000 1.929 253 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 253 A C 2.415 179.961 177.584 -0.065 0.000 1.176 253 A CA 1.686 53.681 52.037 -0.070 0.000 0.628 253 A CB -1.108 17.848 19.000 -0.074 0.000 0.816 253 A HN 0.138 nan 8.150 nan 0.000 0.444 254 K N -0.170 120.185 120.400 -0.075 0.000 2.057 254 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 254 K C 2.109 178.686 176.600 -0.037 0.000 1.049 254 K CA 1.211 57.465 56.287 -0.055 0.000 0.931 254 K CB -0.317 32.145 32.500 -0.064 0.000 0.714 254 K HN 0.346 nan 8.250 nan 0.000 0.440 255 A N 1.597 124.389 122.820 -0.046 0.000 1.902 255 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 255 A C 2.040 179.604 177.584 -0.034 0.000 1.181 255 A CA 1.815 53.832 52.037 -0.033 0.000 0.623 255 A CB -0.475 18.502 19.000 -0.038 0.000 0.818 255 A HN 0.417 nan 8.150 nan 0.000 0.443 256 K N 0.171 120.547 120.400 -0.041 0.000 1.985 256 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 256 K C 1.956 178.537 176.600 -0.031 0.000 1.047 256 K CA 2.062 58.323 56.287 -0.042 0.000 0.932 256 K CB -0.485 31.989 32.500 -0.044 0.000 0.716 256 K HN 0.388 nan 8.250 nan 0.000 0.439 257 V N -0.646 119.258 119.914 -0.017 0.000 2.392 257 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 257 V C 2.039 178.148 176.094 0.024 0.000 1.059 257 V CA 1.758 64.072 62.300 0.023 0.000 1.051 257 V CB -0.668 31.145 31.823 -0.018 0.000 0.658 257 V HN 0.265 nan 8.190 nan 0.000 0.455 258 K N 0.727 121.126 120.400 -0.001 0.000 2.211 258 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 258 K C 2.241 178.829 176.600 -0.021 0.000 1.050 258 K CA 1.351 57.640 56.287 0.003 0.000 0.945 258 K CB -0.288 32.219 32.500 0.013 0.000 0.732 258 K HN 0.629 nan 8.250 nan 0.000 0.451 259 A N 0.482 123.276 122.820 -0.044 0.000 2.081 259 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 259 A C 1.703 179.208 177.584 -0.132 0.000 1.158 259 A CA 0.647 52.643 52.037 -0.069 0.000 0.724 259 A CB 0.078 19.042 19.000 -0.059 0.000 0.826 259 A HN 0.227 nan 8.150 nan 0.000 0.463 260 Q N -1.416 118.270 119.800 -0.191 0.000 2.391 260 Q HA 0.050 4.390 4.340 -0.000 0.000 0.211 260 Q C -0.279 175.245 176.000 -0.792 0.000 0.908 260 Q CA 0.641 56.179 55.803 -0.441 0.000 0.920 260 Q CB 0.303 28.764 28.738 -0.462 0.000 1.056 260 Q HN 0.878 nan 8.270 nan 0.000 0.523 261 H N -1.780 117.182 119.070 -0.180 0.000 2.901 261 H HA 0.226 4.782 4.556 -0.000 0.000 0.227 261 H C 0.925 176.199 175.328 -0.091 0.000 1.390 261 H CA -0.198 55.744 56.048 -0.177 0.000 1.120 261 H CB 0.502 30.056 29.762 -0.346 0.000 2.131 261 H HN 0.213 nan 8.280 nan 0.000 0.549 262 G N 0.371 109.163 108.800 -0.013 0.000 2.450 262 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 262 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 262 G C 0.752 175.670 174.900 0.031 0.000 1.130 262 G CA 1.106 46.213 45.100 0.012 0.000 0.760 262 G HN 0.474 nan 8.290 nan 0.000 0.557 263 D N 0.176 120.592 120.400 0.026 0.000 2.358 263 D HA 0.491 5.130 4.640 -0.000 0.000 0.224 263 D C 0.942 177.273 176.300 0.053 0.000 1.123 263 D CA 0.082 54.103 54.000 0.035 0.000 0.833 263 D CB 0.350 41.162 40.800 0.019 0.000 0.946 263 D HN 0.344 nan 8.370 nan 0.000 0.505 264 A N 1.015 123.880 122.820 0.074 0.000 2.302 264 A HA 0.560 4.880 4.320 -0.000 0.000 0.285 264 A C -2.313 175.321 177.584 0.084 0.000 1.105 264 A CA -1.394 50.695 52.037 0.086 0.000 0.816 264 A CB 0.318 19.393 19.000 0.125 0.000 1.067 264 A HN -0.030 nan 8.150 nan 0.000 0.489 265 P HA 0.112 nan 4.420 nan 0.000 0.271 265 P C 0.550 177.921 177.300 0.118 0.000 1.218 265 P CA -0.235 62.923 63.100 0.097 0.000 0.780 265 P CB 0.253 31.997 31.700 0.072 0.000 0.901 266 F N 3.197 123.154 119.950 0.012 0.000 2.111 266 F HA -0.337 4.190 4.527 -0.000 0.000 0.300 266 F C 2.089 177.887 175.800 -0.003 0.000 1.088 266 F CA 2.320 60.324 58.000 0.006 0.000 1.243 266 F CB -0.778 38.222 39.000 -0.001 0.000 0.996 266 F HN 0.363 nan 8.300 nan 0.000 0.483 267 A N -0.179 122.670 122.820 0.048 0.000 1.883 267 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 267 A C 2.157 179.652 177.584 -0.149 0.000 1.186 267 A CA 1.964 53.970 52.037 -0.051 0.000 0.624 267 A CB -0.899 18.112 19.000 0.019 0.000 0.822 267 A HN 0.564 nan 8.150 nan 0.000 0.444 268 E N -0.386 119.749 120.200 -0.108 0.000 2.051 268 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 268 E C 1.965 178.459 176.600 -0.177 0.000 0.991 268 E CA 0.918 57.223 56.400 -0.158 0.000 0.799 268 E CB -0.257 29.416 29.700 -0.045 0.000 0.748 268 E HN 0.402 nan 8.360 nan 0.000 0.449 269 L N 0.874 122.030 121.223 -0.111 0.000 2.013 269 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 269 L C 2.524 179.244 176.870 -0.248 0.000 1.073 269 L CA 1.502 56.267 54.840 -0.126 0.000 0.753 269 L CB -1.137 40.817 42.059 -0.175 0.000 0.890 269 L HN 0.393 nan 8.230 nan 0.000 0.432 270 C N -0.811 118.240 119.300 -0.415 0.000 2.413 270 C HA -0.184 4.275 4.460 -0.000 0.000 0.276 270 C C 2.817 177.651 174.990 -0.261 0.000 1.236 270 C CA 1.340 60.135 59.018 -0.372 0.000 1.735 270 C CB -1.027 26.474 27.740 -0.399 0.000 2.031 270 C HN 0.563 nan 8.230 nan 0.000 0.474 271 T N -0.380 114.007 114.554 -0.279 0.000 2.652 271 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 271 T C 1.657 176.102 174.700 -0.425 0.000 1.039 271 T CA 1.628 63.527 62.100 -0.335 0.000 1.153 271 T CB -0.498 68.141 68.868 -0.381 0.000 0.863 271 T HN 0.589 nan 8.240 nan 0.000 0.428 272 H N -0.167 118.698 119.070 -0.342 0.000 2.319 272 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 272 H C 2.788 177.944 175.328 -0.287 0.000 1.092 272 H CA 1.144 56.972 56.048 -0.368 0.000 1.302 272 H CB -0.878 28.624 29.762 -0.432 0.000 1.373 272 H HN 0.373 nan 8.280 nan 0.000 0.497 273 C N 1.253 120.486 119.300 -0.111 0.000 2.446 273 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 273 C C 2.590 177.506 174.990 -0.124 0.000 1.275 273 C CA 0.897 59.847 59.018 -0.113 0.000 1.727 273 C CB -0.715 26.954 27.740 -0.118 0.000 2.010 273 C HN 0.582 nan 8.230 nan 0.000 0.486 274 E N 0.232 120.337 120.200 -0.157 0.000 2.110 274 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 274 E C 2.189 178.724 176.600 -0.108 0.000 0.988 274 E CA 1.263 57.594 56.400 -0.115 0.000 0.804 274 E CB -0.063 29.596 29.700 -0.068 0.000 0.745 274 E HN 0.641 nan 8.360 nan 0.000 0.458 275 K N 0.518 120.764 120.400 -0.256 0.000 2.031 275 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 275 K C 2.137 178.710 176.600 -0.046 0.000 1.049 275 K CA 1.000 57.168 56.287 -0.198 0.000 0.939 275 K CB 0.024 32.262 32.500 -0.437 0.000 0.717 275 K HN -0.101 nan 8.250 nan 0.000 0.438 276 E N 0.827 120.966 120.200 -0.101 0.000 2.204 276 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 276 E C 1.644 178.228 176.600 -0.026 0.000 0.989 276 E CA 1.027 57.390 56.400 -0.062 0.000 0.824 276 E CB -0.096 29.559 29.700 -0.075 0.000 0.756 276 E HN 0.318 nan 8.360 nan 0.000 0.477 277 A N -0.209 122.591 122.820 -0.034 0.000 1.930 277 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 277 A C 2.408 179.991 177.584 -0.002 0.000 1.175 277 A CA 1.367 53.382 52.037 -0.038 0.000 0.627 277 A CB -0.570 18.401 19.000 -0.049 0.000 0.815 277 A HN 0.171 nan 8.150 nan 0.000 0.443 278 V N 1.070 121.023 119.914 0.065 0.000 2.295 278 V HA -0.276 3.843 4.120 -0.000 0.000 0.246 278 V C 2.307 178.479 176.094 0.131 0.000 1.049 278 V CA 2.154 64.526 62.300 0.119 0.000 1.024 278 V CB -0.908 31.080 31.823 0.275 0.000 0.648 278 V HN 0.563 nan 8.190 nan 0.000 0.447 279 N N 0.331 119.138 118.700 0.178 0.000 2.166 279 N HA -0.118 4.621 4.740 -0.000 0.000 0.186 279 N C 1.893 177.433 175.510 0.051 0.000 1.019 279 N CA 1.610 54.753 53.050 0.154 0.000 0.856 279 N CB -0.385 38.162 38.487 0.099 0.000 0.993 279 N HN 0.507 nan 8.380 nan 0.000 0.426 280 A N 0.526 123.348 122.820 0.003 0.000 1.902 280 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 280 A C 2.506 180.053 177.584 -0.062 0.000 1.181 280 A CA 1.661 53.675 52.037 -0.039 0.000 0.623 280 A CB -0.692 18.268 19.000 -0.068 0.000 0.818 280 A HN 0.249 nan 8.150 nan 0.000 0.443 281 S N -0.287 115.366 115.700 -0.078 0.000 2.399 281 S HA -0.049 4.420 4.470 -0.000 0.000 0.231 281 S C 1.769 176.292 174.600 -0.128 0.000 1.022 281 S CA 1.260 59.375 58.200 -0.141 0.000 0.983 281 S CB -0.390 62.700 63.200 -0.183 0.000 0.803 281 S HN 0.501 nan 8.310 nan 0.000 0.480 282 L N 0.790 121.978 121.223 -0.058 0.000 2.109 282 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 282 L C 2.754 179.605 176.870 -0.032 0.000 1.086 282 L CA 1.077 55.895 54.840 -0.037 0.000 0.760 282 L CB -1.079 41.004 42.059 0.040 0.000 0.910 282 L HN 0.398 nan 8.230 nan 0.000 0.437 283 G N 0.124 108.913 108.800 -0.018 0.000 2.459 283 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.217 283 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.217 283 G C 1.354 176.235 174.900 -0.033 0.000 1.183 283 G CA 0.826 45.913 45.100 -0.021 0.000 0.776 283 G HN 0.311 nan 8.290 nan 0.000 0.552 284 N N 0.455 119.134 118.700 -0.035 0.000 2.205 284 N HA -0.039 4.701 4.740 -0.000 0.000 0.186 284 N C 2.213 177.794 175.510 0.118 0.000 1.015 284 N CA 0.547 53.600 53.050 0.006 0.000 0.862 284 N CB -0.324 38.144 38.487 -0.031 0.000 0.986 284 N HN 0.311 nan 8.380 nan 0.000 0.429 285 L N 0.414 121.655 121.223 0.030 0.000 2.131 285 L HA -0.069 4.270 4.340 -0.000 0.000 0.210 285 L C 1.769 178.689 176.870 0.084 0.000 1.092 285 L CA 0.635 55.501 54.840 0.043 0.000 0.759 285 L CB -0.232 41.772 42.059 -0.093 0.000 0.903 285 L HN 0.134 nan 8.230 nan 0.000 0.435 286 L N -0.580 120.613 121.223 -0.050 0.000 2.622 286 L HA -0.082 4.257 4.340 -0.000 0.000 0.233 286 L C 2.212 178.990 176.870 -0.153 0.000 1.156 286 L CA 0.935 55.654 54.840 -0.202 0.000 0.866 286 L CB -0.669 41.213 42.059 -0.294 0.000 0.980 286 L HN 0.391 nan 8.230 nan 0.000 0.448 287 T N -4.477 110.045 114.554 -0.054 0.000 3.107 287 T HA -0.009 4.340 4.350 -0.000 0.000 0.249 287 T C 0.234 174.747 174.700 -0.311 0.000 1.096 287 T CA -0.049 61.946 62.100 -0.176 0.000 1.012 287 T CB -0.274 68.488 68.868 -0.177 0.000 0.977 287 T HN 0.042 nan 8.240 nan 0.000 0.527 288 Y N 1.733 121.909 120.300 -0.207 0.000 2.385 288 Y HA 0.398 4.947 4.550 -0.000 0.000 0.341 288 Y C -1.668 173.896 175.900 -0.561 0.000 0.965 288 Y CA -2.772 55.107 58.100 -0.367 0.000 1.180 288 Y CB 1.507 39.717 38.460 -0.417 0.000 1.139 288 Y HN 0.012 nan 8.280 nan 0.000 0.502 289 P HA -0.273 nan 4.420 nan 0.000 0.217 289 P C 1.285 178.476 177.300 -0.181 0.000 1.162 289 P CA 1.991 64.923 63.100 -0.281 0.000 0.901 289 P CB -0.058 31.520 31.700 -0.203 0.000 0.793 290 F N -2.364 117.662 119.950 0.127 0.000 2.451 290 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 290 F C 1.820 177.663 175.800 0.072 0.000 1.101 290 F CA 0.480 58.536 58.000 0.094 0.000 1.436 290 F CB -1.986 37.077 39.000 0.104 0.000 1.074 290 F HN -0.238 nan 8.300 nan 0.000 0.553 291 V N 0.872 120.796 119.914 0.017 0.000 2.407 291 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 291 V C 2.623 178.699 176.094 -0.031 0.000 1.041 291 V CA 1.478 63.806 62.300 0.047 0.000 1.040 291 V CB -0.524 31.289 31.823 -0.017 0.000 0.671 291 V HN 0.268 nan 8.190 nan 0.000 0.455 292 R N 0.018 120.450 120.500 -0.114 0.000 2.081 292 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 292 R C 2.324 178.684 176.300 0.100 0.000 1.131 292 R CA 1.817 57.843 56.100 -0.123 0.000 0.960 292 R CB -0.305 29.913 30.300 -0.136 0.000 0.856 292 R HN 0.608 nan 8.270 nan 0.000 0.436 293 E N -0.047 120.206 120.200 0.088 0.000 2.204 293 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 293 E C 1.810 178.473 176.600 0.105 0.000 0.990 293 E CA 1.185 57.650 56.400 0.108 0.000 0.821 293 E CB -0.039 29.722 29.700 0.102 0.000 0.750 293 E HN 0.427 nan 8.360 nan 0.000 0.477 294 G N 0.353 109.216 108.800 0.104 0.000 2.494 294 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 294 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 294 G C 1.452 176.408 174.900 0.093 0.000 1.140 294 G CA 0.090 45.242 45.100 0.086 0.000 0.801 294 G HN 0.175 nan 8.290 nan 0.000 0.536 295 L N 0.380 121.680 121.223 0.127 0.000 2.179 295 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 295 L C 2.759 179.741 176.870 0.187 0.000 1.096 295 L CA 0.171 55.117 54.840 0.177 0.000 0.779 295 L CB -0.227 41.995 42.059 0.273 0.000 0.922 295 L HN 0.048 nan 8.230 nan 0.000 0.443 296 V N -0.132 119.896 119.914 0.189 0.000 2.488 296 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 296 V C 1.516 177.650 176.094 0.067 0.000 1.046 296 V CA 1.338 63.707 62.300 0.116 0.000 1.053 296 V CB -0.481 31.412 31.823 0.116 0.000 0.679 296 V HN 0.481 nan 8.190 nan 0.000 0.458 297 N N 0.133 118.873 118.700 0.067 0.000 2.383 297 N HA 0.040 4.779 4.740 -0.000 0.000 0.192 297 N C 0.647 176.179 175.510 0.037 0.000 1.141 297 N CA 0.036 53.111 53.050 0.042 0.000 0.851 297 N CB -0.203 38.307 38.487 0.038 0.000 0.976 297 N HN 0.460 nan 8.380 nan 0.000 0.465 298 K N -0.917 119.513 120.400 0.050 0.000 2.914 298 K HA -0.201 4.119 4.320 -0.000 0.000 0.253 298 K C 0.432 177.048 176.600 0.027 0.000 0.986 298 K CA 1.281 57.594 56.287 0.043 0.000 0.730 298 K CB -2.170 30.349 32.500 0.032 0.000 1.228 298 K HN 0.466 nan 8.250 nan 0.000 0.483 299 T N -1.969 112.600 114.554 0.026 0.000 3.107 299 T HA 0.328 4.677 4.350 -0.000 0.000 0.249 299 T C 0.235 174.938 174.700 0.005 0.000 1.096 299 T CA -0.244 61.861 62.100 0.008 0.000 1.012 299 T CB 0.181 69.052 68.868 0.005 0.000 0.977 299 T HN 0.207 nan 8.240 nan 0.000 0.527 300 L N 0.690 121.927 121.223 0.023 0.000 2.472 300 L HA 0.826 5.166 4.340 -0.000 0.000 0.260 300 L C -1.597 175.295 176.870 0.038 0.000 0.963 300 L CA -0.970 53.884 54.840 0.024 0.000 0.829 300 L CB 1.832 43.917 42.059 0.043 0.000 1.348 300 L HN 0.165 nan 8.230 nan 0.000 0.408 301 A N 3.708 126.546 122.820 0.030 0.000 2.413 301 A HA 0.900 5.220 4.320 -0.000 0.000 0.307 301 A C -1.940 175.678 177.584 0.057 0.000 1.087 301 A CA -0.493 51.572 52.037 0.047 0.000 0.750 301 A CB 1.553 20.573 19.000 0.034 0.000 1.296 301 A HN 0.589 nan 8.150 nan 0.000 0.423 302 L N 1.183 122.446 121.223 0.066 0.000 2.362 302 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 302 L C -0.189 176.709 176.870 0.047 0.000 0.998 302 L CA 0.142 55.017 54.840 0.057 0.000 0.820 302 L CB 1.908 43.994 42.059 0.044 0.000 1.270 302 L HN 0.806 nan 8.230 nan 0.000 0.415 303 K N 1.367 121.774 120.400 0.012 0.000 2.508 303 K HA 0.816 5.136 4.320 -0.000 0.000 0.260 303 K C -0.563 175.872 176.600 -0.275 0.000 0.949 303 K CA -0.961 55.275 56.287 -0.085 0.000 0.834 303 K CB 2.296 34.791 32.500 -0.008 0.000 1.365 303 K HN 0.674 nan 8.250 nan 0.000 0.437 304 G N -0.181 108.163 108.800 -0.761 0.000 2.441 304 G HA2 0.732 4.691 3.960 -0.000 0.000 0.334 304 G HA3 0.732 4.691 3.960 -0.000 0.000 0.334 304 G C -0.837 173.200 174.900 -1.437 0.000 1.161 304 G CA -0.820 43.513 45.100 -1.279 0.000 0.935 304 G HN 0.596 nan 8.290 nan 0.000 0.488 305 G N -1.417 106.767 108.800 -1.026 0.000 2.696 305 G HA2 0.538 4.497 3.960 -0.000 0.000 0.295 305 G HA3 0.538 4.497 3.960 -0.000 0.000 0.295 305 G C -2.328 172.358 174.900 -0.357 0.000 1.398 305 G CA -0.595 44.117 45.100 -0.645 0.000 0.920 305 G HN 0.707 nan 8.290 nan 0.000 0.492 306 Y N 1.365 121.320 120.300 -0.575 0.000 2.332 306 Y HA 0.571 5.120 4.550 -0.000 0.000 0.325 306 Y C -1.928 173.769 175.900 -0.337 0.000 1.054 306 Y CA -1.658 56.294 58.100 -0.246 0.000 1.119 306 Y CB 1.654 40.132 38.460 0.030 0.000 1.168 306 Y HN 0.636 nan 8.280 nan 0.000 0.439 307 Y N 6.347 126.257 120.300 -0.650 0.000 2.335 307 Y HA 0.439 4.989 4.550 -0.000 0.000 0.339 307 Y C -0.843 174.663 175.900 -0.658 0.000 0.987 307 Y CA -1.300 56.582 58.100 -0.363 0.000 1.140 307 Y CB 0.899 39.405 38.460 0.076 0.000 1.173 307 Y HN 0.652 nan 8.280 nan 0.000 0.486 308 D N 7.122 127.100 120.400 -0.704 0.000 2.485 308 D HA 0.065 4.705 4.640 -0.000 0.000 0.229 308 D C 0.278 176.147 176.300 -0.717 0.000 1.101 308 D CA -0.473 53.056 54.000 -0.785 0.000 0.906 308 D CB -0.224 40.370 40.800 -0.343 0.000 1.019 308 D HN 0.490 nan 8.370 nan 0.000 0.516 309 F N 1.909 121.250 119.950 -1.014 0.000 2.771 309 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 309 F C 1.210 176.881 175.800 -0.215 0.000 1.177 309 F CA -0.297 57.337 58.000 -0.611 0.000 1.450 309 F CB -0.902 37.779 39.000 -0.533 0.000 1.114 309 F HN 0.098 nan 8.300 nan 0.000 0.587 310 V N 0.561 120.497 119.914 0.038 0.000 2.331 310 V HA -0.098 4.022 4.120 -0.000 0.000 0.242 310 V C 2.029 178.157 176.094 0.056 0.000 1.034 310 V CA 1.613 63.976 62.300 0.105 0.000 1.027 310 V CB -0.412 31.418 31.823 0.012 0.000 0.667 310 V HN 0.136 nan 8.190 nan 0.000 0.457 311 K N 0.398 120.802 120.400 0.007 0.000 2.379 311 K HA 0.339 4.659 4.320 -0.000 0.000 0.194 311 K C 1.166 177.807 176.600 0.070 0.000 1.031 311 K CA 0.676 56.983 56.287 0.033 0.000 1.037 311 K CB 0.037 32.550 32.500 0.020 0.000 0.824 311 K HN 0.472 nan 8.250 nan 0.000 0.516 312 G N 1.592 110.447 108.800 0.092 0.000 2.298 312 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.287 312 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.287 312 G C -0.094 174.931 174.900 0.208 0.000 1.075 312 G CA 0.504 45.719 45.100 0.192 0.000 0.960 312 G HN 0.381 nan 8.290 nan 0.000 0.502 313 S N -1.219 114.599 115.700 0.196 0.000 2.677 313 S HA 0.901 5.370 4.470 -0.000 0.000 0.304 313 S C -0.823 173.978 174.600 0.334 0.000 1.108 313 S CA -1.023 57.307 58.200 0.217 0.000 0.944 313 S CB 2.992 66.273 63.200 0.136 0.000 1.127 313 S HN 1.307 nan 8.310 nan 0.000 0.511 314 F N 0.046 120.088 119.950 0.153 0.000 2.591 314 F HA 0.568 5.094 4.527 -0.000 0.000 0.309 314 F C -1.017 174.893 175.800 0.182 0.000 1.098 314 F CA -0.402 57.700 58.000 0.169 0.000 0.937 314 F CB 1.869 40.941 39.000 0.120 0.000 1.250 314 F HN 0.802 nan 8.300 nan 0.000 0.447 315 E N 4.864 124.876 120.200 -0.313 0.000 2.238 315 E HA 0.611 4.961 4.350 -0.000 0.000 0.267 315 E C -1.897 174.677 176.600 -0.043 0.000 0.887 315 E CA -1.117 55.299 56.400 0.026 0.000 0.769 315 E CB 3.121 32.959 29.700 0.231 0.000 1.187 315 E HN 0.512 nan 8.360 nan 0.000 0.416 316 L N 3.348 124.721 121.223 0.249 0.000 2.422 316 L HA 0.684 5.024 4.340 -0.000 0.000 0.264 316 L C -2.061 175.017 176.870 0.347 0.000 0.984 316 L CA -0.331 54.633 54.840 0.207 0.000 0.819 316 L CB 1.162 43.402 42.059 0.301 0.000 1.330 316 L HN 0.669 nan 8.230 nan 0.000 0.410 317 W N 3.060 124.419 121.300 0.098 0.000 3.217 317 W HA 0.882 5.542 4.660 -0.000 0.000 0.323 317 W C -0.660 175.913 176.519 0.089 0.000 1.216 317 W CA -0.955 56.436 57.345 0.077 0.000 1.194 317 W CB 0.822 30.308 29.460 0.043 0.000 1.397 317 W HN 0.798 nan 8.180 nan 0.000 0.537 318 G N 1.758 110.723 108.800 0.275 0.000 2.471 318 G HA2 0.692 4.652 3.960 -0.000 0.000 0.332 318 G HA3 0.692 4.652 3.960 -0.000 0.000 0.332 318 G C -2.105 172.922 174.900 0.212 0.000 1.176 318 G CA -1.272 43.931 45.100 0.173 0.000 0.949 318 G HN 0.960 nan 8.290 nan 0.000 0.488 319 L N -0.011 121.307 121.223 0.157 0.000 2.341 319 L HA 0.606 4.946 4.340 -0.000 0.000 0.278 319 L C -0.513 176.447 176.870 0.151 0.000 1.005 319 L CA -0.678 54.261 54.840 0.164 0.000 0.818 319 L CB 1.862 44.008 42.059 0.145 0.000 1.259 319 L HN 0.528 nan 8.230 nan 0.000 0.418 320 E N 4.873 125.165 120.200 0.153 0.000 2.156 320 E HA 0.421 4.770 4.350 -0.000 0.000 0.279 320 E C -1.639 175.084 176.600 0.205 0.000 0.965 320 E CA -0.301 56.185 56.400 0.143 0.000 0.789 320 E CB 2.051 31.806 29.700 0.091 0.000 1.098 320 E HN 0.423 nan 8.360 nan 0.000 0.397 321 F N 1.625 121.593 119.950 0.031 0.000 2.596 321 F HA 0.685 5.212 4.527 -0.000 0.000 0.311 321 F C -0.530 175.279 175.800 0.016 0.000 1.116 321 F CA -0.180 57.833 58.000 0.022 0.000 0.957 321 F CB 1.964 40.978 39.000 0.024 0.000 1.250 321 F HN 0.494 nan 8.300 nan 0.000 0.444 322 G N 4.660 112.857 108.800 -1.005 0.000 2.576 322 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 322 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 322 G C -2.601 171.899 174.900 -0.666 0.000 1.442 322 G CA -0.880 43.837 45.100 -0.638 0.000 0.792 322 G HN 0.744 nan 8.290 nan 0.000 0.491 323 L N 1.104 122.124 121.223 -0.338 0.000 2.410 323 L HA 0.714 5.054 4.340 -0.000 0.000 0.270 323 L C -0.155 176.638 176.870 -0.128 0.000 0.983 323 L CA -0.942 53.766 54.840 -0.220 0.000 0.822 323 L CB 2.470 44.450 42.059 -0.130 0.000 1.285 323 L HN 0.754 nan 8.230 nan 0.000 0.409 324 S N 0.334 115.968 115.700 -0.111 0.000 2.571 324 S HA 0.548 5.017 4.470 -0.000 0.000 0.284 324 S C -0.569 173.988 174.600 -0.073 0.000 1.128 324 S CA -0.768 57.386 58.200 -0.077 0.000 0.970 324 S CB 1.808 64.968 63.200 -0.067 0.000 1.039 324 S HN 0.430 nan 8.310 nan 0.000 0.485 325 S N 2.609 118.274 115.700 -0.058 0.000 2.533 325 S HA 0.225 4.694 4.470 -0.000 0.000 0.282 325 S C 0.902 175.468 174.600 -0.057 0.000 1.304 325 S CA -0.457 57.703 58.200 -0.067 0.000 1.063 325 S CB 0.745 63.920 63.200 -0.042 0.000 0.881 325 S HN 0.837 nan 8.310 nan 0.000 0.493 326 T N 2.350 116.840 114.554 -0.105 0.000 3.046 326 T HA 0.328 4.677 4.350 -0.000 0.000 0.242 326 T C -0.070 174.691 174.700 0.102 0.000 1.018 326 T CA 0.462 62.537 62.100 -0.042 0.000 1.131 326 T CB -0.160 68.646 68.868 -0.104 0.000 0.904 326 T HN 0.736 nan 8.240 nan 0.000 0.459 327 F N -0.896 119.048 119.950 -0.011 0.000 2.878 327 F HA 0.656 5.182 4.527 -0.000 0.000 0.322 327 F C -1.560 174.235 175.800 -0.007 0.000 1.154 327 F CA -1.655 56.340 58.000 -0.009 0.000 0.896 327 F CB 1.143 40.139 39.000 -0.008 0.000 1.313 327 F HN -0.218 nan 8.300 nan 0.000 0.451 328 S N 1.901 117.840 115.700 0.397 0.000 2.737 328 S HA 0.734 5.203 4.470 -0.000 0.000 0.269 328 S C -1.493 173.251 174.600 0.240 0.000 1.150 328 S CA -0.363 57.985 58.200 0.246 0.000 1.077 328 S CB 0.645 63.899 63.200 0.090 0.000 1.075 328 S HN 0.817 nan 8.310 nan 0.000 0.476 329 V N 0.000 120.079 119.914 0.274 0.000 2.409 329 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 329 V CA 0.000 62.378 62.300 0.130 0.000 1.235 329 V CB 0.000 31.868 31.823 0.076 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556