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 3c8j_1_C DATA FIRST_RESID 137 DATA SEQUENCE GRGVKYWFcY STKcYYFIMN KTTWSGcKAN cQHYGVPILK IEDEDELKFL DATA SEQUENCE QRHVIPGNYW IGLSYDKKKK EWAWIDNGPS KLDMKIKKMN FKSRGcVFLS DATA SEQUENCE KARIEDIDcN IPYYcIcGKK LDKFPD 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 137 G HA2 0.000 nan 3.960 nan 0.000 0.244 137 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 137 G C 0.000 174.922 174.900 0.037 0.000 0.946 137 G CA 0.000 45.120 45.100 0.033 0.000 0.502 138 R N -0.663 119.864 120.500 0.045 0.000 2.831 138 R HA 0.830 5.170 4.340 -0.000 0.000 0.266 138 R C 0.530 176.864 176.300 0.057 0.000 1.051 138 R CA -0.515 55.617 56.100 0.053 0.000 0.943 138 R CB 0.506 30.842 30.300 0.060 0.000 1.228 138 R HN 1.234 nan 8.270 nan 0.000 0.467 139 G N 0.287 109.127 108.800 0.066 0.000 2.568 139 G HA2 0.258 4.218 3.960 -0.000 0.000 0.231 139 G HA3 0.258 4.218 3.960 -0.000 0.000 0.231 139 G C 0.149 175.083 174.900 0.056 0.000 1.261 139 G CA -0.124 45.011 45.100 0.060 0.000 0.855 139 G HN 0.696 nan 8.290 nan 0.000 0.576 140 V N -0.233 119.704 119.914 0.038 0.000 2.488 140 V HA 0.545 4.665 4.120 -0.000 0.000 0.277 140 V C 0.234 176.383 176.094 0.092 0.000 1.046 140 V CA -1.086 61.249 62.300 0.058 0.000 0.986 140 V CB 0.704 32.544 31.823 0.028 0.000 0.989 140 V HN 0.594 nan 8.190 nan 0.000 0.475 141 K N 4.899 125.351 120.400 0.086 0.000 2.107 141 K HA 0.716 5.036 4.320 -0.000 0.000 0.251 141 K C -0.683 176.006 176.600 0.148 0.000 1.012 141 K CA -0.036 56.245 56.287 -0.011 0.000 0.920 141 K CB 1.133 33.571 32.500 -0.105 0.000 1.033 141 K HN 1.006 nan 8.250 nan 0.000 0.478 142 Y N -1.750 118.476 120.300 -0.123 0.000 2.573 142 Y HA 0.508 5.058 4.550 -0.000 0.000 0.328 142 Y C -2.017 174.020 175.900 0.228 0.000 1.170 142 Y CA -1.507 56.615 58.100 0.036 0.000 1.078 142 Y CB 0.819 39.298 38.460 0.031 0.000 1.341 142 Y HN 0.674 nan 8.280 nan 0.000 0.459 143 W N 3.191 124.656 121.300 0.275 0.000 2.844 143 W HA 0.851 5.511 4.660 -0.000 0.000 0.340 143 W C -2.642 174.198 176.519 0.534 0.000 1.093 143 W CA -1.873 55.680 57.345 0.346 0.000 1.212 143 W CB 1.808 31.522 29.460 0.424 0.000 1.422 143 W HN 0.771 nan 8.180 nan 0.000 0.515 144 F N 1.658 122.025 119.950 0.696 0.000 2.596 144 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 144 F C -0.941 175.212 175.800 0.588 0.000 1.116 144 F CA -0.339 57.965 58.000 0.506 0.000 0.957 144 F CB 1.492 40.779 39.000 0.478 0.000 1.250 144 F HN 0.437 nan 8.300 nan 0.000 0.444 145 c N 3.986 122.910 118.600 0.540 0.000 2.391 145 c HA 0.646 5.216 4.570 -0.000 0.000 0.339 145 c C -1.109 173.305 174.090 0.541 0.000 1.205 145 c CA -0.790 55.850 56.329 0.518 0.000 1.937 145 c CB 0.935 43.605 42.510 0.266 0.000 2.341 145 c HN 0.731 nan 8.230 nan 0.000 0.516 146 Y N 1.204 121.679 120.300 0.291 0.000 2.492 146 Y HA 0.560 5.110 4.550 -0.000 0.000 0.346 146 Y C 0.600 176.462 175.900 -0.063 0.000 0.997 146 Y CA 0.911 58.963 58.100 -0.081 0.000 1.025 146 Y CB 1.658 39.639 38.460 -0.798 0.000 1.263 146 Y HN 0.983 nan 8.280 nan 0.000 0.454 147 S N 1.458 116.675 115.700 -0.806 0.000 3.927 147 S HA -0.324 4.146 4.470 -0.000 0.000 0.618 147 S C 0.850 175.334 174.600 -0.193 0.000 2.201 147 S CA 2.449 60.364 58.200 -0.475 0.000 4.160 147 S CB -1.739 61.206 63.200 -0.424 0.000 0.266 147 S HN 1.507 nan 8.310 nan 0.000 0.760 148 T N 0.048 114.539 114.554 -0.106 0.000 3.251 148 T HA 0.591 4.941 4.350 -0.000 0.000 0.259 148 T C -0.107 174.558 174.700 -0.058 0.000 0.998 148 T CA 0.393 62.447 62.100 -0.077 0.000 0.905 148 T CB -0.132 68.698 68.868 -0.064 0.000 1.067 148 T HN 0.653 nan 8.240 nan 0.000 0.569 149 K N 0.053 120.445 120.400 -0.014 0.000 2.498 149 K HA 0.662 4.982 4.320 -0.000 0.000 0.254 149 K C -1.638 174.952 176.600 -0.016 0.000 0.933 149 K CA -0.765 55.482 56.287 -0.067 0.000 0.806 149 K CB 2.119 34.571 32.500 -0.080 0.000 1.301 149 K HN 0.222 nan 8.250 nan 0.000 0.432 150 c N 2.584 121.078 118.600 -0.177 0.000 2.561 150 c HA 0.625 5.195 4.570 -0.000 0.000 0.319 150 c C -1.462 172.517 174.090 -0.186 0.000 1.198 150 c CA -0.764 55.580 56.329 0.025 0.000 1.665 150 c CB 0.251 42.801 42.510 0.068 0.000 2.258 150 c HN 0.739 nan 8.230 nan 0.000 0.493 151 Y N 0.470 120.889 120.300 0.199 0.000 2.373 151 Y HA 0.470 5.020 4.550 -0.000 0.000 0.336 151 Y C -0.460 175.387 175.900 -0.087 0.000 0.979 151 Y CA -0.713 57.362 58.100 -0.042 0.000 1.080 151 Y CB 0.810 39.177 38.460 -0.155 0.000 1.190 151 Y HN 0.646 nan 8.280 nan 0.000 0.446 152 Y N 3.757 123.900 120.300 -0.261 0.000 2.328 152 Y HA 0.570 5.120 4.550 -0.000 0.000 0.337 152 Y C -1.435 174.124 175.900 -0.569 0.000 1.008 152 Y CA -1.706 56.216 58.100 -0.297 0.000 1.129 152 Y CB 0.462 38.681 38.460 -0.402 0.000 1.185 152 Y HN 0.471 nan 8.280 nan 0.000 0.476 153 F N 6.577 126.208 119.950 -0.531 0.000 2.427 153 F HA 0.521 5.048 4.527 -0.000 0.000 0.346 153 F C -0.465 175.053 175.800 -0.471 0.000 1.120 153 F CA -0.759 56.958 58.000 -0.472 0.000 1.033 153 F CB 0.986 39.467 39.000 -0.865 0.000 1.126 153 F HN 0.210 nan 8.300 nan 0.000 0.462 154 I N 4.741 125.317 120.570 0.010 0.000 2.382 154 I HA 0.222 4.392 4.170 -0.000 0.000 0.285 154 I C 0.177 176.373 176.117 0.132 0.000 1.007 154 I CA -0.467 60.849 61.300 0.027 0.000 1.142 154 I CB 1.492 39.549 38.000 0.094 0.000 1.289 154 I HN 0.569 nan 8.210 nan 0.000 0.453 155 M N 4.353 123.991 119.600 0.064 0.000 2.652 155 M HA 0.173 4.653 4.480 -0.000 0.000 0.226 155 M C -0.313 176.125 176.300 0.230 0.000 1.244 155 M CA 0.281 55.566 55.300 -0.025 0.000 0.986 155 M CB -1.797 30.701 32.600 -0.170 0.000 1.666 155 M HN 0.428 nan 8.290 nan 0.000 0.460 156 N N 1.004 119.851 118.700 0.246 0.000 2.511 156 N HA 0.177 4.916 4.740 -0.000 0.000 0.249 156 N C -0.598 175.026 175.510 0.190 0.000 0.971 156 N CA -0.379 52.790 53.050 0.198 0.000 0.938 156 N CB 1.297 39.865 38.487 0.135 0.000 1.131 156 N HN 0.073 nan 8.380 nan 0.000 0.505 157 K N 1.813 122.294 120.400 0.135 0.000 2.430 157 K HA 0.055 4.375 4.320 -0.000 0.000 0.280 157 K C 0.069 176.712 176.600 0.072 0.000 1.063 157 K CA 0.401 56.707 56.287 0.031 0.000 1.071 157 K CB 0.085 32.526 32.500 -0.098 0.000 0.899 157 K HN 0.540 nan 8.250 nan 0.000 0.473 158 T N -1.249 113.393 114.554 0.146 0.000 2.838 158 T HA 0.310 4.660 4.350 -0.000 0.000 0.292 158 T C 0.304 175.166 174.700 0.270 0.000 1.113 158 T CA -1.127 61.065 62.100 0.153 0.000 1.008 158 T CB 1.321 70.263 68.868 0.122 0.000 1.259 158 T HN 0.540 nan 8.240 nan 0.000 0.520 159 T N -1.365 113.268 114.554 0.132 0.000 2.701 159 T HA 0.076 4.426 4.350 -0.000 0.000 0.303 159 T C 0.856 175.405 174.700 -0.252 0.000 1.030 159 T CA -0.243 61.885 62.100 0.047 0.000 1.010 159 T CB 0.218 69.073 68.868 -0.022 0.000 1.007 159 T HN 0.800 nan 8.240 nan 0.000 0.532 160 W N 0.905 121.621 121.300 -0.973 0.000 2.358 160 W HA -0.076 4.584 4.660 -0.000 0.000 0.303 160 W C 2.666 178.918 176.519 -0.445 0.000 1.208 160 W CA 1.726 58.348 57.345 -1.206 0.000 1.274 160 W CB -0.646 28.037 29.460 -1.295 0.000 1.138 160 W HN 0.756 nan 8.180 nan 0.000 0.515 161 S N 0.323 115.995 115.700 -0.047 0.000 2.359 161 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 161 S C 2.006 176.508 174.600 -0.163 0.000 1.039 161 S CA 1.717 59.885 58.200 -0.054 0.000 1.042 161 S CB -1.388 61.838 63.200 0.043 0.000 0.915 161 S HN 0.531 nan 8.310 nan 0.000 0.439 162 G N 0.296 109.033 108.800 -0.105 0.000 2.446 162 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 162 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 162 G C 1.808 176.663 174.900 -0.074 0.000 1.168 162 G CA 1.182 46.248 45.100 -0.057 0.000 0.771 162 G HN 0.628 nan 8.290 nan 0.000 0.551 163 c N 0.430 118.959 118.600 -0.117 0.000 2.413 163 c HA 0.031 4.601 4.570 -0.000 0.000 0.276 163 c C 2.708 176.671 174.090 -0.212 0.000 1.248 163 c CA 1.891 58.166 56.329 -0.090 0.000 1.742 163 c CB -0.904 41.609 42.510 0.004 0.000 2.017 163 c HN 0.502 nan 8.230 nan 0.000 0.481 164 K N 0.500 120.623 120.400 -0.463 0.000 2.063 164 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 164 K C 2.199 178.695 176.600 -0.174 0.000 1.048 164 K CA 1.773 57.796 56.287 -0.440 0.000 0.928 164 K CB -0.391 31.689 32.500 -0.700 0.000 0.713 164 K HN 0.565 nan 8.250 nan 0.000 0.442 165 A N 1.149 123.899 122.820 -0.117 0.000 1.897 165 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 165 A C 1.694 179.302 177.584 0.041 0.000 1.181 165 A CA 1.678 53.703 52.037 -0.019 0.000 0.620 165 A CB -0.709 18.286 19.000 -0.009 0.000 0.821 165 A HN 0.519 nan 8.150 nan 0.000 0.443 166 N N -0.620 118.101 118.700 0.035 0.000 2.104 166 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 166 N C 1.686 177.273 175.510 0.129 0.000 1.024 166 N CA 1.421 54.527 53.050 0.093 0.000 0.853 166 N CB -0.362 38.180 38.487 0.091 0.000 1.008 166 N HN 0.517 nan 8.380 nan 0.000 0.424 167 c N 0.773 119.420 118.600 0.078 0.000 2.453 167 c HA -0.094 4.476 4.570 -0.000 0.000 0.277 167 c C 2.812 176.962 174.090 0.100 0.000 1.262 167 c CA 0.518 56.902 56.329 0.091 0.000 1.718 167 c CB -1.046 41.485 42.510 0.035 0.000 2.031 167 c HN 0.512 nan 8.230 nan 0.000 0.480 168 Q N -0.364 119.469 119.800 0.054 0.000 2.096 168 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 168 Q C 2.011 178.031 176.000 0.033 0.000 0.982 168 Q CA 1.504 57.326 55.803 0.032 0.000 0.850 168 Q CB -0.290 28.460 28.738 0.021 0.000 0.901 168 Q HN 0.740 nan 8.270 nan 0.000 0.422 169 H N -1.233 117.850 119.070 0.022 0.000 2.551 169 H HA -0.063 4.492 4.556 -0.000 0.000 0.266 169 H C 0.882 176.221 175.328 0.019 0.000 0.977 169 H CA 0.542 56.597 56.048 0.012 0.000 1.163 169 H CB 0.390 30.164 29.762 0.020 0.000 1.381 169 H HN 0.387 nan 8.280 nan 0.000 0.581 170 Y N -0.443 119.850 120.300 -0.012 0.000 2.517 170 Y HA 0.130 4.680 4.550 -0.000 0.000 0.281 170 Y C 1.818 177.612 175.900 -0.178 0.000 1.125 170 Y CA 1.065 59.093 58.100 -0.119 0.000 1.283 170 Y CB 0.509 38.855 38.460 -0.190 0.000 1.042 170 Y HN 0.295 nan 8.280 nan 0.000 0.547 171 G N -0.179 108.550 108.800 -0.119 0.000 2.254 171 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 171 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 171 G C -0.306 174.547 174.900 -0.080 0.000 1.003 171 G CA 0.140 45.134 45.100 -0.177 0.000 0.622 171 G HN 0.188 nan 8.290 nan 0.000 0.507 172 V N 4.088 124.030 119.914 0.047 0.000 2.370 172 V HA 0.516 4.636 4.120 -0.000 0.000 0.279 172 V C -1.539 174.581 176.094 0.043 0.000 1.029 172 V CA -1.510 60.818 62.300 0.047 0.000 0.870 172 V CB 1.580 33.467 31.823 0.107 0.000 0.984 172 V HN 0.261 nan 8.190 nan 0.000 0.451 173 P HA 0.172 nan 4.420 nan 0.000 0.275 173 P C 0.266 177.590 177.300 0.039 0.000 1.228 173 P CA -0.313 62.801 63.100 0.024 0.000 0.786 173 P CB 1.142 32.859 31.700 0.028 0.000 0.927 174 I N 2.609 123.200 120.570 0.035 0.000 2.996 174 I HA -0.188 3.982 4.170 -0.000 0.000 0.311 174 I C 0.542 176.750 176.117 0.153 0.000 1.219 174 I CA -0.127 61.211 61.300 0.063 0.000 1.452 174 I CB 0.264 38.242 38.000 -0.037 0.000 1.319 174 I HN 0.229 nan 8.210 nan 0.000 0.564 175 L N 8.810 130.147 121.223 0.190 0.000 2.559 175 L HA 0.006 4.346 4.340 -0.000 0.000 0.274 175 L C -0.015 177.051 176.870 0.327 0.000 1.205 175 L CA 0.772 55.743 54.840 0.219 0.000 0.907 175 L CB 0.070 42.289 42.059 0.268 0.000 1.153 175 L HN 0.560 nan 8.230 nan 0.000 0.490 176 K N 5.679 126.200 120.400 0.203 0.000 2.130 176 K HA 0.548 4.868 4.320 -0.000 0.000 0.268 176 K C -1.034 175.506 176.600 -0.099 0.000 0.983 176 K CA -0.574 55.759 56.287 0.076 0.000 0.893 176 K CB 0.755 33.208 32.500 -0.078 0.000 1.066 176 K HN 0.689 nan 8.250 nan 0.000 0.450 177 I N 4.534 124.888 120.570 -0.359 0.000 2.339 177 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 177 I C 0.891 176.808 176.117 -0.334 0.000 0.994 177 I CA -0.666 60.541 61.300 -0.155 0.000 1.191 177 I CB 1.749 39.809 38.000 0.100 0.000 1.343 177 I HN 0.719 nan 8.210 nan 0.000 0.458 178 E N 4.371 124.474 120.200 -0.161 0.000 2.060 178 E HA -0.018 4.332 4.350 -0.000 0.000 0.189 178 E C -0.121 176.429 176.600 -0.083 0.000 0.974 178 E CA 0.901 57.204 56.400 -0.162 0.000 0.808 178 E CB -0.057 29.590 29.700 -0.088 0.000 0.768 178 E HN 0.854 nan 8.360 nan 0.000 0.453 179 D N -1.223 119.171 120.400 -0.011 0.000 2.592 179 D HA 0.122 4.762 4.640 -0.000 0.000 0.263 179 D C 0.597 176.928 176.300 0.051 0.000 1.132 179 D CA -0.725 53.287 54.000 0.020 0.000 0.996 179 D CB 1.218 42.035 40.800 0.028 0.000 1.442 179 D HN -0.247 nan 8.370 nan 0.000 0.486 180 E N -0.664 119.567 120.200 0.052 0.000 2.274 180 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 180 E C 0.285 176.926 176.600 0.067 0.000 0.996 180 E CA 0.777 57.212 56.400 0.058 0.000 0.840 180 E CB 0.090 29.817 29.700 0.044 0.000 0.772 180 E HN 0.426 nan 8.360 nan 0.000 0.491 181 D N 0.429 120.876 120.400 0.077 0.000 2.317 181 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 181 D C 1.602 177.985 176.300 0.139 0.000 0.966 181 D CA 0.519 54.580 54.000 0.101 0.000 0.876 181 D CB 0.070 40.933 40.800 0.105 0.000 0.927 181 D HN 0.320 nan 8.370 nan 0.000 0.519 182 E N -0.180 120.103 120.200 0.138 0.000 2.060 182 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 182 E C 1.951 178.643 176.600 0.153 0.000 0.974 182 E CA 0.088 56.596 56.400 0.180 0.000 0.808 182 E CB 0.072 29.881 29.700 0.183 0.000 0.768 182 E HN 0.054 nan 8.360 nan 0.000 0.453 183 L N 2.082 123.374 121.223 0.115 0.000 1.990 183 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 183 L C 2.109 179.001 176.870 0.037 0.000 1.072 183 L CA 1.989 56.881 54.840 0.087 0.000 0.755 183 L CB -0.543 41.568 42.059 0.086 0.000 0.889 183 L HN -0.014 nan 8.230 nan 0.000 0.432 184 K N -1.375 119.048 120.400 0.038 0.000 2.044 184 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 184 K C 2.179 178.753 176.600 -0.044 0.000 1.049 184 K CA 2.166 58.454 56.287 0.002 0.000 0.927 184 K CB -0.514 32.002 32.500 0.026 0.000 0.713 184 K HN 0.404 nan 8.250 nan 0.000 0.443 185 F N 1.665 121.514 119.950 -0.168 0.000 2.146 185 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 185 F C 1.849 177.467 175.800 -0.303 0.000 1.096 185 F CA 1.106 58.907 58.000 -0.332 0.000 1.275 185 F CB -0.251 38.373 39.000 -0.627 0.000 1.008 185 F HN -0.084 nan 8.300 nan 0.000 0.480 186 L N 0.196 121.284 121.223 -0.225 0.000 2.013 186 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 186 L C 2.538 179.190 176.870 -0.363 0.000 1.073 186 L CA 1.910 56.578 54.840 -0.286 0.000 0.753 186 L CB -0.843 41.181 42.059 -0.058 0.000 0.890 186 L HN 0.261 nan 8.230 nan 0.000 0.432 187 Q N -0.777 118.868 119.800 -0.258 0.000 2.119 187 Q HA -0.179 4.160 4.340 -0.000 0.000 0.201 187 Q C 2.317 178.136 176.000 -0.301 0.000 0.972 187 Q CA 1.078 56.742 55.803 -0.233 0.000 0.847 187 Q CB -0.137 28.520 28.738 -0.135 0.000 0.903 187 Q HN 0.412 nan 8.270 nan 0.000 0.433 188 R N -0.119 120.165 120.500 -0.361 0.000 2.081 188 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 188 R C 2.319 178.346 176.300 -0.455 0.000 1.131 188 R CA 1.517 57.395 56.100 -0.369 0.000 0.960 188 R CB -0.241 29.841 30.300 -0.363 0.000 0.856 188 R HN 0.467 nan 8.270 nan 0.000 0.436 189 H N -0.307 118.290 119.070 -0.789 0.000 2.520 189 H HA 0.149 4.705 4.556 -0.000 0.000 0.279 189 H C 0.100 175.010 175.328 -0.696 0.000 0.990 189 H CA 0.150 55.681 56.048 -0.862 0.000 1.288 189 H CB 0.353 29.283 29.762 -1.386 0.000 1.446 189 H HN -0.085 nan 8.280 nan 0.000 0.538 190 V N 2.352 121.718 119.914 -0.912 0.000 2.732 190 V HA 0.082 4.202 4.120 -0.000 0.000 0.297 190 V C 0.581 176.341 176.094 -0.556 0.000 1.060 190 V CA -0.327 61.416 62.300 -0.928 0.000 1.038 190 V CB 1.364 32.692 31.823 -0.825 0.000 1.003 190 V HN 0.210 nan 8.190 nan 0.000 0.481 191 I N 7.229 127.541 120.570 -0.429 0.000 2.618 191 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 191 I C -1.933 174.160 176.117 -0.041 0.000 1.146 191 I CA -1.304 59.855 61.300 -0.234 0.000 1.425 191 I CB 0.437 38.305 38.000 -0.220 0.000 1.383 191 I HN 0.494 nan 8.210 nan 0.000 0.562 192 P HA 0.048 nan 4.420 nan 0.000 0.258 192 P C 0.029 177.387 177.300 0.096 0.000 1.172 192 P CA 0.476 63.581 63.100 0.008 0.000 0.762 192 P CB 0.251 31.932 31.700 -0.031 0.000 0.764 193 G N 2.477 111.391 108.800 0.190 0.000 2.316 193 G HA2 0.119 4.079 3.960 -0.000 0.000 0.296 193 G HA3 0.119 4.079 3.960 -0.000 0.000 0.296 193 G C -1.747 173.210 174.900 0.095 0.000 1.399 193 G CA -0.838 44.374 45.100 0.185 0.000 0.833 193 G HN 0.428 nan 8.290 nan 0.000 0.565 194 N N -0.168 118.365 118.700 -0.277 0.000 2.421 194 N HA 0.576 5.316 4.740 -0.000 0.000 0.285 194 N C -1.632 173.565 175.510 -0.521 0.000 1.027 194 N CA -0.274 52.477 53.050 -0.498 0.000 0.918 194 N CB 1.596 39.223 38.487 -1.434 0.000 1.152 194 N HN 0.367 nan 8.380 nan 0.000 0.485 195 Y N 0.768 121.026 120.300 -0.070 0.000 2.338 195 Y HA 0.258 4.807 4.550 -0.000 0.000 0.333 195 Y C -0.536 175.493 175.900 0.215 0.000 0.968 195 Y CA -0.960 57.217 58.100 0.128 0.000 1.123 195 Y CB 0.727 39.333 38.460 0.244 0.000 1.165 195 Y HN 0.461 nan 8.280 nan 0.000 0.452 196 W N 5.739 127.316 121.300 0.462 0.000 2.223 196 W HA 0.435 5.095 4.660 -0.000 0.000 0.334 196 W C 0.287 177.055 176.519 0.414 0.000 1.334 196 W CA -0.340 57.292 57.345 0.478 0.000 1.246 196 W CB 0.439 30.122 29.460 0.373 0.000 1.184 196 W HN 0.383 nan 8.180 nan 0.000 0.563 197 I N -0.129 120.894 120.570 0.754 0.000 3.067 197 I HA 0.763 4.933 4.170 -0.000 0.000 0.312 197 I C 0.799 177.328 176.117 0.686 0.000 1.073 197 I CA -1.525 60.128 61.300 0.587 0.000 1.016 197 I CB 1.704 40.013 38.000 0.515 0.000 1.227 197 I HN 0.482 nan 8.210 nan 0.000 0.456 198 G N 2.779 111.943 108.800 0.606 0.000 3.401 198 G HA2 0.408 4.368 3.960 -0.000 0.000 0.251 198 G HA3 0.408 4.368 3.960 -0.000 0.000 0.251 198 G C -0.651 174.581 174.900 0.554 0.000 0.960 198 G CA 0.097 45.584 45.100 0.644 0.000 1.900 198 G HN 0.393 nan 8.290 nan 0.000 0.645 199 L N 1.769 123.179 121.223 0.312 0.000 2.415 199 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 199 L C -0.215 176.624 176.870 -0.052 0.000 0.984 199 L CA -0.749 53.961 54.840 -0.218 0.000 0.853 199 L CB 1.687 43.273 42.059 -0.789 0.000 1.215 199 L HN 0.149 nan 8.230 nan 0.000 0.419 200 S N 2.849 118.487 115.700 -0.104 0.000 2.599 200 S HA 0.549 5.019 4.470 -0.000 0.000 0.287 200 S C -0.884 173.611 174.600 -0.175 0.000 1.105 200 S CA -0.721 57.302 58.200 -0.295 0.000 0.899 200 S CB 1.182 63.808 63.200 -0.957 0.000 1.100 200 S HN 0.453 nan 8.310 nan 0.000 0.482 201 Y N 1.955 121.895 120.300 -0.601 0.000 2.436 201 Y HA 0.253 4.803 4.550 -0.000 0.000 0.336 201 Y C 0.235 175.814 175.900 -0.536 0.000 1.049 201 Y CA -0.008 57.521 58.100 -0.952 0.000 1.294 201 Y CB 0.543 38.252 38.460 -1.253 0.000 1.179 201 Y HN 0.774 nan 8.280 nan 0.000 0.520 202 D N 6.447 126.401 120.400 -0.745 0.000 2.352 202 D HA 0.032 4.672 4.640 -0.000 0.000 0.245 202 D C 0.397 176.435 176.300 -0.437 0.000 1.224 202 D CA 0.126 53.853 54.000 -0.455 0.000 0.879 202 D CB 0.970 41.552 40.800 -0.364 0.000 1.057 202 D HN 0.743 nan 8.370 nan 0.000 0.491 203 K N 2.655 122.960 120.400 -0.157 0.000 2.148 203 K HA -0.113 4.206 4.320 -0.000 0.000 0.204 203 K C 1.582 178.144 176.600 -0.062 0.000 1.050 203 K CA 0.909 57.182 56.287 -0.024 0.000 0.942 203 K CB 0.357 32.854 32.500 -0.005 0.000 0.724 203 K HN 0.385 nan 8.250 nan 0.000 0.446 204 K N 0.743 121.088 120.400 -0.092 0.000 2.228 204 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 204 K C 1.703 178.249 176.600 -0.090 0.000 1.051 204 K CA 0.817 57.062 56.287 -0.071 0.000 0.960 204 K CB 0.144 32.611 32.500 -0.055 0.000 0.743 204 K HN 0.031 nan 8.250 nan 0.000 0.458 205 K N 0.613 120.924 120.400 -0.149 0.000 2.354 205 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 205 K C -0.334 176.146 176.600 -0.200 0.000 1.045 205 K CA -0.026 56.169 56.287 -0.152 0.000 1.026 205 K CB 0.541 32.950 32.500 -0.152 0.000 0.866 205 K HN -0.065 nan 8.250 nan 0.000 0.530 206 K N 1.903 122.117 120.400 -0.310 0.000 3.393 206 K HA -0.205 4.115 4.320 -0.000 0.000 0.272 206 K C -0.884 175.421 176.600 -0.492 0.000 1.004 206 K CA 0.812 56.871 56.287 -0.379 0.000 0.764 206 K CB -1.100 31.353 32.500 -0.079 0.000 1.373 206 K HN 0.336 nan 8.250 nan 0.000 0.458 207 E N -1.096 118.619 120.200 -0.807 0.000 2.446 207 E HA 0.453 4.803 4.350 -0.000 0.000 0.269 207 E C -0.902 175.211 176.600 -0.811 0.000 0.977 207 E CA -0.930 55.148 56.400 -0.537 0.000 0.854 207 E CB 0.989 30.547 29.700 -0.237 0.000 1.545 207 E HN 0.140 nan 8.360 nan 0.000 0.448 208 W N 0.492 121.659 121.300 -0.221 0.000 2.520 208 W HA 0.643 5.303 4.660 -0.000 0.000 0.323 208 W C -0.462 175.953 176.519 -0.172 0.000 1.062 208 W CA -0.375 56.865 57.345 -0.174 0.000 1.215 208 W CB 1.868 31.294 29.460 -0.057 0.000 1.340 208 W HN 0.431 nan 8.180 nan 0.000 0.516 209 A N 2.941 125.765 122.820 0.006 0.000 2.422 209 A HA 0.700 5.019 4.320 -0.000 0.000 0.302 209 A C -1.580 175.994 177.584 -0.016 0.000 1.041 209 A CA -0.848 51.194 52.037 0.008 0.000 0.708 209 A CB 0.500 19.498 19.000 -0.004 0.000 1.257 209 A HN 0.697 nan 8.150 nan 0.000 0.414 210 W N 1.720 123.120 121.300 0.168 0.000 2.086 210 W HA 0.347 5.007 4.660 -0.000 0.000 0.355 210 W C 1.503 178.132 176.519 0.182 0.000 1.313 210 W CA 0.003 57.461 57.345 0.188 0.000 1.358 210 W CB 0.448 30.000 29.460 0.154 0.000 1.166 210 W HN 0.706 nan 8.180 nan 0.000 0.630 211 I N 1.846 122.724 120.570 0.513 0.000 2.248 211 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 211 I C 1.840 178.105 176.117 0.248 0.000 1.107 211 I CA 2.190 63.700 61.300 0.351 0.000 1.373 211 I CB -0.471 37.715 38.000 0.309 0.000 1.055 211 I HN 0.495 nan 8.210 nan 0.000 0.418 212 D N -1.531 119.016 120.400 0.245 0.000 2.349 212 D HA -0.010 4.630 4.640 -0.000 0.000 0.214 212 D C 0.794 177.181 176.300 0.146 0.000 1.063 212 D CA 0.312 54.404 54.000 0.153 0.000 0.847 212 D CB -0.892 39.968 40.800 0.100 0.000 0.933 212 D HN 0.520 nan 8.370 nan 0.000 0.513 213 N N -1.228 117.592 118.700 0.200 0.000 2.828 213 N HA -0.127 4.612 4.740 -0.000 0.000 0.248 213 N C 0.491 176.094 175.510 0.156 0.000 1.044 213 N CA 1.016 54.167 53.050 0.169 0.000 0.851 213 N CB -1.169 37.382 38.487 0.106 0.000 1.136 213 N HN 0.472 nan 8.380 nan 0.000 0.572 214 G N -0.072 108.821 108.800 0.155 0.000 2.502 214 G HA2 0.605 4.565 3.960 -0.000 0.000 0.305 214 G HA3 0.605 4.565 3.960 -0.000 0.000 0.305 214 G C -2.341 172.634 174.900 0.125 0.000 1.190 214 G CA -0.872 44.286 45.100 0.097 0.000 0.933 214 G HN -0.020 nan 8.290 nan 0.000 0.503 215 P HA 0.328 nan 4.420 nan 0.000 0.276 215 P C -0.563 176.712 177.300 -0.042 0.000 1.252 215 P CA -0.290 62.863 63.100 0.089 0.000 0.802 215 P CB 1.726 33.466 31.700 0.067 0.000 1.035 216 S N -0.439 115.248 115.700 -0.022 0.000 2.541 216 S HA 0.318 4.788 4.470 -0.000 0.000 0.280 216 S C 0.524 175.124 174.600 -0.000 0.000 1.112 216 S CA -0.752 57.357 58.200 -0.151 0.000 0.925 216 S CB 1.207 64.121 63.200 -0.476 0.000 1.067 216 S HN 0.240 nan 8.310 nan 0.000 0.479 217 K N 2.340 122.727 120.400 -0.022 0.000 2.574 217 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 217 K C 0.872 177.500 176.600 0.048 0.000 1.035 217 K CA 0.451 56.749 56.287 0.018 0.000 0.982 217 K CB -0.155 32.349 32.500 0.006 0.000 0.795 217 K HN 0.398 nan 8.250 nan 0.000 0.491 218 L N 0.740 122.012 121.223 0.082 0.000 2.375 218 L HA -0.056 4.284 4.340 -0.000 0.000 0.215 218 L C 1.229 178.186 176.870 0.146 0.000 1.108 218 L CA 1.434 56.353 54.840 0.132 0.000 0.830 218 L CB -0.264 41.930 42.059 0.224 0.000 0.959 218 L HN 0.113 nan 8.230 nan 0.000 0.457 219 D N -0.614 119.897 120.400 0.185 0.000 2.133 219 D HA -0.262 4.378 4.640 -0.000 0.000 0.192 219 D C 2.258 178.599 176.300 0.068 0.000 1.001 219 D CA 1.236 55.338 54.000 0.170 0.000 0.844 219 D CB -0.052 40.866 40.800 0.196 0.000 0.944 219 D HN 0.207 nan 8.370 nan 0.000 0.447 220 M N 0.402 120.033 119.600 0.052 0.000 2.110 220 M HA -0.225 4.255 4.480 -0.000 0.000 0.257 220 M C 2.228 178.521 176.300 -0.012 0.000 1.071 220 M CA 1.463 56.774 55.300 0.019 0.000 1.096 220 M CB -0.572 32.040 32.600 0.020 0.000 1.300 220 M HN 0.014 nan 8.290 nan 0.000 0.411 221 K N 0.465 120.859 120.400 -0.010 0.000 2.026 221 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 221 K C 1.811 178.344 176.600 -0.111 0.000 1.048 221 K CA 1.313 57.575 56.287 -0.042 0.000 0.929 221 K CB -0.185 32.306 32.500 -0.014 0.000 0.713 221 K HN 0.257 nan 8.250 nan 0.000 0.439 222 I N 2.098 122.604 120.570 -0.106 0.000 2.163 222 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 222 I C 2.337 178.217 176.117 -0.395 0.000 1.085 222 I CA 1.786 62.925 61.300 -0.267 0.000 1.347 222 I CB -0.234 37.699 38.000 -0.112 0.000 1.044 222 I HN 0.286 nan 8.210 nan 0.000 0.408 223 K N 1.074 121.354 120.400 -0.199 0.000 2.283 223 K HA -0.201 4.119 4.320 -0.000 0.000 0.202 223 K C 1.982 178.482 176.600 -0.166 0.000 1.048 223 K CA 1.367 57.558 56.287 -0.160 0.000 0.948 223 K CB -0.230 32.246 32.500 -0.040 0.000 0.742 223 K HN 0.152 nan 8.250 nan 0.000 0.458 224 K N 0.401 120.705 120.400 -0.160 0.000 2.487 224 K HA 0.171 4.491 4.320 -0.000 0.000 0.192 224 K C 1.374 177.859 176.600 -0.191 0.000 1.027 224 K CA 0.118 56.325 56.287 -0.133 0.000 1.054 224 K CB 0.158 32.608 32.500 -0.085 0.000 0.824 224 K HN 0.186 nan 8.250 nan 0.000 0.510 225 M N 0.719 120.113 119.600 -0.343 0.000 2.495 225 M HA 0.025 4.505 4.480 -0.000 0.000 0.237 225 M C -0.374 175.660 176.300 -0.443 0.000 1.131 225 M CA 0.137 55.174 55.300 -0.439 0.000 1.032 225 M CB 0.292 32.474 32.600 -0.698 0.000 1.513 225 M HN 0.091 nan 8.290 nan 0.000 0.488 226 N N 1.708 120.200 118.700 -0.347 0.000 2.667 226 N HA -0.177 4.563 4.740 -0.000 0.000 0.263 226 N C -1.348 174.145 175.510 -0.028 0.000 1.038 226 N CA 0.731 53.694 53.050 -0.144 0.000 0.749 226 N CB -0.993 37.466 38.487 -0.048 0.000 0.892 226 N HN 0.144 nan 8.380 nan 0.000 0.546 227 F N 1.176 121.076 119.950 -0.083 0.000 2.506 227 F HA 0.088 4.615 4.527 -0.000 0.000 0.371 227 F C 1.966 177.869 175.800 0.172 0.000 1.078 227 F CA -0.340 57.614 58.000 -0.077 0.000 1.195 227 F CB 0.569 39.263 39.000 -0.511 0.000 1.099 227 F HN 0.025 nan 8.300 nan 0.000 0.548 228 K N 1.568 122.167 120.400 0.333 0.000 2.056 228 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 228 K C 0.792 177.503 176.600 0.186 0.000 1.035 228 K CA 0.737 57.157 56.287 0.222 0.000 0.955 228 K CB -0.306 32.274 32.500 0.133 0.000 0.769 228 K HN 0.653 nan 8.250 nan 0.000 0.447 229 S N 1.889 117.682 115.700 0.155 0.000 2.558 229 S HA -0.013 4.457 4.470 -0.000 0.000 0.293 229 S C 0.383 174.943 174.600 -0.067 0.000 1.292 229 S CA -0.074 58.157 58.200 0.052 0.000 1.063 229 S CB 0.485 63.734 63.200 0.081 0.000 0.831 229 S HN 0.172 nan 8.310 nan 0.000 0.499 230 R N 2.393 122.677 120.500 -0.361 0.000 4.624 230 R HA 0.172 4.512 4.340 -0.000 0.000 0.214 230 R C 1.145 177.160 176.300 -0.474 0.000 2.026 230 R CA 0.156 55.736 56.100 -0.866 0.000 1.676 230 R CB -0.773 29.040 30.300 -0.811 0.000 1.291 230 R HN 0.833 nan 8.270 nan 0.000 0.739 231 G N -0.750 107.947 108.800 -0.171 0.000 3.194 231 G HA2 0.285 4.245 3.960 -0.000 0.000 0.160 231 G HA3 0.285 4.245 3.960 -0.000 0.000 0.160 231 G C -0.443 174.478 174.900 0.036 0.000 1.267 231 G CA -0.323 44.753 45.100 -0.041 0.000 0.962 231 G HN 0.290 nan 8.290 nan 0.000 0.612 232 c N -2.202 116.467 118.600 0.115 0.000 3.157 232 c HA 0.828 5.398 4.570 -0.000 0.000 0.368 232 c C -0.450 173.804 174.090 0.275 0.000 1.623 232 c CA -0.409 55.939 56.329 0.031 0.000 1.530 232 c CB 1.501 43.727 42.510 -0.474 0.000 2.152 232 c HN 0.390 nan 8.230 nan 0.000 0.456 233 V N 1.326 121.425 119.914 0.308 0.000 2.656 233 V HA 0.653 4.773 4.120 -0.000 0.000 0.307 233 V C -0.780 175.641 176.094 0.546 0.000 1.051 233 V CA -0.265 62.146 62.300 0.184 0.000 0.893 233 V CB 1.310 33.054 31.823 -0.131 0.000 0.999 233 V HN 0.775 nan 8.190 nan 0.000 0.426 234 F N 4.505 124.557 119.950 0.171 0.000 2.593 234 F HA 0.967 5.494 4.527 -0.000 0.000 0.320 234 F C -0.926 174.888 175.800 0.023 0.000 1.060 234 F CA -1.421 56.628 58.000 0.082 0.000 0.940 234 F CB 1.519 40.311 39.000 -0.346 0.000 1.268 234 F HN 0.396 nan 8.300 nan 0.000 0.475 235 L N 1.137 122.451 121.223 0.151 0.000 2.330 235 L HA 0.942 5.282 4.340 -0.000 0.000 0.271 235 L C -0.359 176.619 176.870 0.180 0.000 1.013 235 L CA -0.860 54.001 54.840 0.035 0.000 0.816 235 L CB 1.456 43.559 42.059 0.073 0.000 1.287 235 L HN 0.894 nan 8.230 nan 0.000 0.435 236 S N 0.207 115.945 115.700 0.063 0.000 2.709 236 S HA 0.564 5.034 4.470 -0.000 0.000 0.302 236 S C 0.471 175.080 174.600 0.015 0.000 1.127 236 S CA -0.851 57.407 58.200 0.097 0.000 0.905 236 S CB 1.438 64.684 63.200 0.077 0.000 1.151 236 S HN 0.671 nan 8.310 nan 0.000 0.510 237 K N 0.025 120.424 120.400 -0.003 0.000 2.280 237 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 237 K C 1.877 178.444 176.600 -0.055 0.000 1.047 237 K CA 1.224 57.475 56.287 -0.060 0.000 0.942 237 K CB -0.416 32.040 32.500 -0.072 0.000 0.739 237 K HN 0.657 nan 8.250 nan 0.000 0.457 238 A N 1.693 124.493 122.820 -0.035 0.000 1.956 238 A HA -0.002 4.317 4.320 -0.000 0.000 0.212 238 A C 1.076 178.637 177.584 -0.038 0.000 1.188 238 A CA 0.473 52.490 52.037 -0.034 0.000 0.675 238 A CB 0.102 19.088 19.000 -0.023 0.000 0.845 238 A HN 0.351 nan 8.150 nan 0.000 0.455 239 R N -1.596 118.873 120.500 -0.051 0.000 3.304 239 R HA 0.524 4.864 4.340 -0.000 0.000 0.262 239 R C -1.500 174.730 176.300 -0.118 0.000 0.972 239 R CA -0.288 55.774 56.100 -0.063 0.000 0.829 239 R CB -0.010 30.258 30.300 -0.053 0.000 1.583 239 R HN 0.474 nan 8.270 nan 0.000 0.422 240 I N -1.642 118.853 120.570 -0.124 0.000 2.569 240 I HA 0.697 4.867 4.170 -0.000 0.000 0.296 240 I C -1.058 174.879 176.117 -0.299 0.000 1.028 240 I CA -0.755 60.407 61.300 -0.230 0.000 1.082 240 I CB 2.432 40.408 38.000 -0.040 0.000 1.264 240 I HN 0.670 nan 8.210 nan 0.000 0.429 241 E N 2.946 122.710 120.200 -0.728 0.000 2.446 241 E HA 0.364 4.714 4.350 -0.000 0.000 0.276 241 E C -1.832 174.271 176.600 -0.827 0.000 0.969 241 E CA -0.916 55.081 56.400 -0.672 0.000 0.800 241 E CB 1.950 31.326 29.700 -0.539 0.000 1.341 241 E HN 0.789 nan 8.360 nan 0.000 0.460 242 D N 1.101 121.101 120.400 -0.667 0.000 2.252 242 D HA 0.655 5.295 4.640 -0.000 0.000 0.245 242 D C -0.550 175.789 176.300 0.066 0.000 1.009 242 D CA -0.474 53.262 54.000 -0.441 0.000 0.870 242 D CB 1.956 42.308 40.800 -0.746 0.000 1.251 242 D HN 0.468 nan 8.370 nan 0.000 0.460 243 I N 0.140 120.858 120.570 0.247 0.000 2.897 243 I HA 0.141 4.311 4.170 -0.000 0.000 0.299 243 I C -1.435 174.841 176.117 0.264 0.000 1.527 243 I CA -1.041 60.424 61.300 0.276 0.000 0.979 243 I CB 2.183 40.392 38.000 0.348 0.000 1.360 243 I HN 0.488 nan 8.210 nan 0.000 0.495 244 D N 3.571 124.062 120.400 0.153 0.000 2.472 244 D HA 0.006 4.646 4.640 -0.000 0.000 0.237 244 D C 0.687 177.055 176.300 0.115 0.000 1.141 244 D CA -0.224 53.822 54.000 0.078 0.000 0.875 244 D CB 0.885 41.698 40.800 0.022 0.000 1.192 244 D HN 0.492 nan 8.370 nan 0.000 0.450 245 c N 1.375 119.962 118.600 -0.022 0.000 2.456 245 c HA -0.069 4.501 4.570 -0.000 0.000 0.279 245 c C 1.884 175.905 174.090 -0.115 0.000 1.427 245 c CA 0.435 56.657 56.329 -0.178 0.000 1.778 245 c CB -1.772 40.576 42.510 -0.269 0.000 1.842 245 c HN 0.805 nan 8.230 nan 0.000 0.531 246 N N 0.991 119.682 118.700 -0.015 0.000 2.461 246 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 246 N C 0.324 175.853 175.510 0.031 0.000 1.134 246 N CA 0.246 53.296 53.050 -0.000 0.000 0.878 246 N CB -0.004 38.473 38.487 -0.016 0.000 0.972 246 N HN 0.472 nan 8.380 nan 0.000 0.456 247 I N 3.073 123.688 120.570 0.075 0.000 2.533 247 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 247 I C -1.961 174.055 176.117 -0.170 0.000 1.109 247 I CA -1.707 59.512 61.300 -0.136 0.000 1.412 247 I CB 0.712 38.483 38.000 -0.382 0.000 1.396 247 I HN -0.133 nan 8.210 nan 0.000 0.543 248 P HA 0.094 nan 4.420 nan 0.000 0.269 248 P C -1.361 175.715 177.300 -0.373 0.000 1.252 248 P CA 0.713 63.717 63.100 -0.159 0.000 0.780 248 P CB 0.004 31.626 31.700 -0.129 0.000 0.829 249 Y N 1.488 121.677 120.300 -0.184 0.000 2.633 249 Y HA 0.353 4.903 4.550 -0.000 0.000 0.339 249 Y C 1.202 176.875 175.900 -0.378 0.000 1.045 249 Y CA -1.481 56.240 58.100 -0.631 0.000 1.098 249 Y CB 1.346 39.085 38.460 -1.202 0.000 1.296 249 Y HN 0.235 nan 8.280 nan 0.000 0.494 250 Y N -0.228 119.985 120.300 -0.145 0.000 2.219 250 Y HA 0.298 4.848 4.550 -0.000 0.000 0.375 250 Y C 0.363 176.322 175.900 0.100 0.000 1.333 250 Y CA -0.249 57.768 58.100 -0.139 0.000 1.799 250 Y CB 0.422 38.543 38.460 -0.566 0.000 1.611 250 Y HN 0.405 nan 8.280 nan 0.000 0.635 251 c N 1.249 120.111 118.600 0.436 0.000 2.782 251 c HA 0.675 5.245 4.570 -0.000 0.000 0.328 251 c C -1.147 173.193 174.090 0.417 0.000 1.145 251 c CA -0.845 55.744 56.329 0.434 0.000 1.358 251 c CB -0.344 42.351 42.510 0.309 0.000 1.841 251 c HN 0.636 nan 8.230 nan 0.000 0.477 252 I N 4.891 125.668 120.570 0.346 0.000 2.418 252 I HA 0.445 4.615 4.170 -0.000 0.000 0.287 252 I C -0.152 176.018 176.117 0.089 0.000 1.008 252 I CA -0.201 61.182 61.300 0.137 0.000 1.104 252 I CB 1.351 39.435 38.000 0.141 0.000 1.264 252 I HN 0.588 nan 8.210 nan 0.000 0.438 253 c N 4.152 122.751 118.600 -0.003 0.000 2.366 253 c HA 0.929 5.499 4.570 -0.000 0.000 0.345 253 c C 0.677 174.745 174.090 -0.037 0.000 1.209 253 c CA -0.574 55.767 56.329 0.019 0.000 2.050 253 c CB 0.728 43.260 42.510 0.037 0.000 2.359 253 c HN 0.969 nan 8.230 nan 0.000 0.527 254 G N 1.696 110.463 108.800 -0.056 0.000 2.731 254 G HA2 0.636 4.596 3.960 -0.000 0.000 0.298 254 G HA3 0.636 4.596 3.960 -0.000 0.000 0.298 254 G C -1.878 172.900 174.900 -0.203 0.000 1.424 254 G CA -0.402 44.555 45.100 -0.239 0.000 1.029 254 G HN 0.755 nan 8.290 nan 0.000 0.518 255 K N 1.285 121.532 120.400 -0.255 0.000 2.427 255 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 255 K C -0.247 176.238 176.600 -0.192 0.000 0.931 255 K CA -0.806 55.377 56.287 -0.174 0.000 0.793 255 K CB 1.905 34.334 32.500 -0.119 0.000 1.211 255 K HN 0.417 nan 8.250 nan 0.000 0.426 256 K N 2.562 122.879 120.400 -0.138 0.000 2.448 256 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 256 K C -0.250 176.292 176.600 -0.098 0.000 1.009 256 K CA -0.478 55.742 56.287 -0.110 0.000 0.995 256 K CB 0.343 32.795 32.500 -0.079 0.000 0.917 256 K HN 0.206 nan 8.250 nan 0.000 0.481 257 L N 2.900 124.068 121.223 -0.091 0.000 2.350 257 L HA 0.086 4.426 4.340 -0.000 0.000 0.275 257 L C 0.793 177.627 176.870 -0.060 0.000 1.099 257 L CA 0.497 55.287 54.840 -0.083 0.000 0.808 257 L CB 1.088 43.089 42.059 -0.097 0.000 1.149 257 L HN 0.649 nan 8.230 nan 0.000 0.442 258 D N 0.207 120.577 120.400 -0.050 0.000 2.468 258 D HA 0.064 4.704 4.640 -0.000 0.000 0.243 258 D C 0.219 176.513 176.300 -0.011 0.000 0.994 258 D CA 0.885 54.867 54.000 -0.030 0.000 0.932 258 D CB 0.398 41.180 40.800 -0.029 0.000 1.078 258 D HN 0.539 nan 8.370 nan 0.000 0.473 259 K N -0.165 120.233 120.400 -0.004 0.000 2.166 259 K HA 0.290 4.610 4.320 -0.000 0.000 0.245 259 K C -0.596 176.039 176.600 0.059 0.000 0.967 259 K CA -0.877 55.434 56.287 0.039 0.000 0.863 259 K CB 1.234 33.759 32.500 0.041 0.000 1.107 259 K HN -0.131 nan 8.250 nan 0.000 0.436 260 F N 2.777 122.713 119.950 -0.023 0.000 2.593 260 F HA 0.047 4.574 4.527 -0.000 0.000 0.393 260 F C -1.786 174.003 175.800 -0.017 0.000 1.037 260 F CA -1.167 56.821 58.000 -0.019 0.000 1.195 260 F CB 0.067 39.057 39.000 -0.016 0.000 1.034 260 F HN 0.463 nan 8.300 nan 0.000 0.552 261 P HA -0.109 nan 4.420 nan 0.000 0.251 261 P C -0.591 176.725 177.300 0.027 0.000 1.154 261 P CA 0.506 63.506 63.100 -0.167 0.000 0.805 261 P CB 0.149 31.678 31.700 -0.285 0.000 0.759 262 D N 0.000 120.428 120.400 0.046 0.000 6.856 262 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 262 D CA 0.000 54.046 54.000 0.076 0.000 0.868 262 D CB 0.000 40.828 40.800 0.046 0.000 0.688 262 D HN 0.000 nan 8.370 nan 0.000 0.683