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 2dry_1_A DATA FIRST_RESID 131 DATA SEQUENCE PKFFYIKSEL NGKVLDIGGQ NPAPGSKIIT WDQKKGPTAV NQLWYTDQQG DATA SEQUENCE VIRSKLNDFA IDASHEQIET QPFDPNNPKR AWIVSGNTIA QLSDRDNVLG DATA SEQUENCE VIKSDKGASA HICAWKQHGG PNQKFIIESE 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 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P C 0.000 176.945 177.300 -0.591 0.000 1.155 131 P CA 0.000 62.837 63.100 -0.438 0.000 0.800 131 P CB 0.000 31.459 31.700 -0.402 0.000 0.726 132 K N 0.411 120.494 120.400 -0.529 0.000 2.262 132 K HA 0.602 4.931 4.320 0.015 0.000 0.282 132 K C -0.679 175.667 176.600 -0.425 0.000 1.066 132 K CA 0.162 56.262 56.287 -0.311 0.000 0.901 132 K CB 0.107 32.567 32.500 -0.067 0.000 1.089 132 K HN 0.213 nan 8.250 nan 0.000 0.476 133 F N 3.067 123.068 119.950 0.086 0.000 2.575 133 F HA 0.585 5.127 4.527 0.025 0.000 0.330 133 F C 0.135 176.008 175.800 0.123 0.000 1.056 133 F CA -1.020 56.976 58.000 -0.006 0.000 0.964 133 F CB 1.092 40.023 39.000 -0.115 0.000 1.258 133 F HN 0.436 nan 8.300 nan 0.000 0.484 134 F N -1.159 118.957 119.950 0.276 0.000 2.713 134 F HA 0.686 5.215 4.527 0.003 0.000 0.311 134 F C -2.184 173.742 175.800 0.210 0.000 1.141 134 F CA -1.981 56.152 58.000 0.221 0.000 0.939 134 F CB 0.704 39.834 39.000 0.217 0.000 1.325 134 F HN 0.303 nan 8.300 nan 0.000 0.453 135 Y N 1.480 122.098 120.300 0.530 0.000 2.376 135 Y HA 0.703 5.264 4.550 0.018 0.000 0.325 135 Y C 0.054 176.233 175.900 0.465 0.000 1.199 135 Y CA -1.093 57.275 58.100 0.448 0.000 1.206 135 Y CB 1.536 40.174 38.460 0.297 0.000 1.229 135 Y HN 0.491 nan 8.280 nan 0.000 0.480 136 I N 2.792 123.663 120.570 0.502 0.000 2.405 136 I HA 0.275 4.454 4.170 0.015 0.000 0.280 136 I C -0.506 175.798 176.117 0.311 0.000 1.027 136 I CA -0.686 60.780 61.300 0.276 0.000 1.161 136 I CB 1.022 38.978 38.000 -0.073 0.000 1.300 136 I HN 0.429 nan 8.210 nan 0.000 0.463 137 K N 4.558 125.150 120.400 0.319 0.000 2.183 137 K HA 0.369 4.698 4.320 0.015 0.000 0.274 137 K C -0.026 176.750 176.600 0.292 0.000 1.009 137 K CA -0.334 56.116 56.287 0.272 0.000 0.888 137 K CB 1.496 34.096 32.500 0.167 0.000 1.078 137 K HN 0.533 nan 8.250 nan 0.000 0.459 138 S N 3.040 118.871 115.700 0.220 0.000 2.528 138 S HA 0.063 4.542 4.470 0.015 0.000 0.277 138 S C 0.476 175.008 174.600 -0.113 0.000 1.297 138 S CA -0.238 57.945 58.200 -0.028 0.000 1.052 138 S CB 0.775 63.982 63.200 0.011 0.000 0.917 138 S HN 0.727 nan 8.310 nan 0.000 0.492 139 E N 3.088 123.142 120.200 -0.243 0.000 2.511 139 E HA -0.014 4.345 4.350 0.015 0.000 0.196 139 E C 1.007 177.528 176.600 -0.132 0.000 1.066 139 E CA 0.063 56.371 56.400 -0.153 0.000 0.871 139 E CB 0.074 29.677 29.700 -0.163 0.000 0.863 139 E HN 0.622 nan 8.360 nan 0.000 0.520 140 L N 1.518 122.653 121.223 -0.147 0.000 2.187 140 L HA -0.032 4.318 4.340 0.015 0.000 0.197 140 L C 1.278 178.115 176.870 -0.055 0.000 1.090 140 L CA 1.623 56.406 54.840 -0.095 0.000 0.781 140 L CB 0.069 42.072 42.059 -0.093 0.000 0.956 140 L HN 0.063 nan 8.230 nan 0.000 0.463 141 N N -1.145 117.531 118.700 -0.040 0.000 2.184 141 N HA 0.217 4.966 4.740 0.015 0.000 0.206 141 N C 1.189 176.688 175.510 -0.017 0.000 1.151 141 N CA 0.516 53.551 53.050 -0.025 0.000 0.878 141 N CB 0.329 38.806 38.487 -0.016 0.000 1.014 141 N HN 0.372 nan 8.380 nan 0.000 0.512 142 G N -0.092 108.702 108.800 -0.011 0.000 2.175 142 G HA2 -0.377 3.592 3.960 0.015 0.000 0.265 142 G HA3 -0.377 3.592 3.960 0.015 0.000 0.265 142 G C -0.071 174.844 174.900 0.026 0.000 0.979 142 G CA 0.898 45.999 45.100 0.002 0.000 0.663 142 G HN 0.523 nan 8.290 nan 0.000 0.533 143 K N -0.561 119.867 120.400 0.047 0.000 2.148 143 K HA 0.710 5.039 4.320 0.015 0.000 0.239 143 K C 0.595 177.294 176.600 0.164 0.000 1.018 143 K CA -0.241 56.097 56.287 0.084 0.000 0.923 143 K CB 1.868 34.411 32.500 0.070 0.000 1.117 143 K HN 0.603 nan 8.250 nan 0.000 0.477 144 V N -1.571 118.480 119.914 0.229 0.000 2.815 144 V HA 0.436 4.565 4.120 0.015 0.000 0.314 144 V C -0.245 176.050 176.094 0.336 0.000 1.064 144 V CA -1.249 61.234 62.300 0.306 0.000 0.952 144 V CB 1.097 33.150 31.823 0.383 0.000 1.020 144 V HN 0.549 nan 8.190 nan 0.000 0.439 145 L N 3.155 124.569 121.223 0.317 0.000 2.540 145 L HA 0.326 4.675 4.340 0.015 0.000 0.276 145 L C -0.035 177.122 176.870 0.478 0.000 1.212 145 L CA 0.817 55.834 54.840 0.296 0.000 0.893 145 L CB 0.184 42.261 42.059 0.030 0.000 1.138 145 L HN 0.911 nan 8.230 nan 0.000 0.491 146 D N 4.091 124.726 120.400 0.392 0.000 2.990 146 D HA 0.272 4.922 4.640 0.015 0.000 0.227 146 D C -0.665 175.755 176.300 0.199 0.000 1.249 146 D CA -0.520 53.647 54.000 0.279 0.000 0.891 146 D CB 1.809 42.753 40.800 0.240 0.000 1.647 146 D HN 0.276 nan 8.370 nan 0.000 0.530 147 I N 2.779 123.402 120.570 0.089 0.000 2.406 147 I HA 0.203 4.382 4.170 0.015 0.000 0.293 147 I C 1.575 177.681 176.117 -0.017 0.000 1.101 147 I CA -0.377 60.953 61.300 0.051 0.000 1.334 147 I CB 0.701 38.678 38.000 -0.038 0.000 1.421 147 I HN 0.391 nan 8.210 nan 0.000 0.513 148 G N 4.414 113.222 108.800 0.014 0.000 2.138 148 G HA2 0.175 4.144 3.960 0.015 0.000 0.244 148 G HA3 0.175 4.144 3.960 0.015 0.000 0.244 148 G C 1.154 176.003 174.900 -0.084 0.000 1.166 148 G CA 0.276 45.354 45.100 -0.037 0.000 0.902 148 G HN 1.164 nan 8.290 nan 0.000 0.460 149 G N 1.560 110.262 108.800 -0.163 0.000 2.180 149 G HA2 -0.332 3.638 3.960 0.015 0.000 0.263 149 G HA3 -0.332 3.638 3.960 0.015 0.000 0.263 149 G C 0.763 175.580 174.900 -0.139 0.000 0.989 149 G CA 0.878 45.886 45.100 -0.153 0.000 0.692 149 G HN 1.595 nan 8.290 nan 0.000 0.526 150 Q N -1.879 117.829 119.800 -0.153 0.000 2.480 150 Q HA -0.238 4.112 4.340 0.015 0.000 0.265 150 Q C 0.463 176.396 176.000 -0.111 0.000 1.072 150 Q CA 0.821 56.536 55.803 -0.146 0.000 1.018 150 Q CB -1.274 27.371 28.738 -0.155 0.000 1.433 150 Q HN 0.667 nan 8.270 nan 0.000 0.513 151 N N 1.623 120.276 118.700 -0.078 0.000 2.438 151 N HA 0.026 4.775 4.740 0.015 0.000 0.267 151 N C -1.306 174.178 175.510 -0.043 0.000 1.222 151 N CA -1.127 51.896 53.050 -0.045 0.000 0.930 151 N CB 0.910 39.390 38.487 -0.012 0.000 1.083 151 N HN 0.106 nan 8.380 nan 0.000 0.476 152 P HA 0.054 nan 4.420 nan 0.000 0.245 152 P C -0.125 177.173 177.300 -0.004 0.000 1.206 152 P CA 0.144 63.185 63.100 -0.098 0.000 0.781 152 P CB 0.273 31.896 31.700 -0.128 0.000 0.994 153 A N 2.617 125.480 122.820 0.072 0.000 2.407 153 A HA 0.436 4.765 4.320 0.015 0.000 0.248 153 A C -2.092 175.663 177.584 0.285 0.000 1.082 153 A CA -1.481 50.655 52.037 0.164 0.000 0.785 153 A CB -0.696 18.359 19.000 0.092 0.000 1.020 153 A HN 0.081 nan 8.150 nan 0.000 0.489 154 P HA 0.255 nan 4.420 nan 0.000 0.272 154 P C 0.773 178.111 177.300 0.064 0.000 1.223 154 P CA 1.282 64.465 63.100 0.139 0.000 0.784 154 P CB 0.925 32.529 31.700 -0.159 0.000 0.923 155 G N 0.793 109.606 108.800 0.022 0.000 2.176 155 G HA2 -0.210 3.759 3.960 0.015 0.000 0.253 155 G HA3 -0.210 3.759 3.960 0.015 0.000 0.253 155 G C 0.203 175.146 174.900 0.072 0.000 0.979 155 G CA -0.011 45.111 45.100 0.037 0.000 0.641 155 G HN 0.608 nan 8.290 nan 0.000 0.530 156 S N 1.354 117.111 115.700 0.094 0.000 2.549 156 S HA 0.446 4.926 4.470 0.015 0.000 0.279 156 S C 0.698 175.353 174.600 0.092 0.000 1.321 156 S CA 0.154 58.407 58.200 0.087 0.000 1.054 156 S CB 1.048 64.302 63.200 0.089 0.000 0.899 156 S HN 0.784 nan 8.310 nan 0.000 0.497 157 K N 2.631 123.079 120.400 0.081 0.000 2.295 157 K HA 0.327 4.656 4.320 0.015 0.000 0.270 157 K C -0.826 175.842 176.600 0.113 0.000 1.011 157 K CA -0.173 56.168 56.287 0.091 0.000 0.953 157 K CB 0.368 32.917 32.500 0.081 0.000 0.956 157 K HN 0.474 nan 8.250 nan 0.000 0.477 158 I N 4.534 125.180 120.570 0.128 0.000 2.339 158 I HA 0.302 4.481 4.170 0.015 0.000 0.290 158 I C 0.266 176.482 176.117 0.164 0.000 0.994 158 I CA -0.982 60.414 61.300 0.160 0.000 1.191 158 I CB 0.969 39.054 38.000 0.141 0.000 1.343 158 I HN 0.686 nan 8.210 nan 0.000 0.458 159 I N 2.275 122.960 120.570 0.191 0.000 3.436 159 I HA 0.715 4.894 4.170 0.015 0.000 0.300 159 I C -0.117 176.145 176.117 0.242 0.000 1.131 159 I CA -0.662 60.767 61.300 0.216 0.000 1.001 159 I CB 2.217 40.359 38.000 0.237 0.000 1.305 159 I HN 0.465 nan 8.210 nan 0.000 0.494 160 T N -0.977 113.728 114.554 0.250 0.000 2.855 160 T HA 0.515 4.874 4.350 0.015 0.000 0.281 160 T C -0.991 173.914 174.700 0.342 0.000 1.007 160 T CA -0.452 61.806 62.100 0.263 0.000 1.009 160 T CB 1.805 70.788 68.868 0.190 0.000 0.983 160 T HN 0.800 nan 8.240 nan 0.000 0.455 161 W N 1.586 122.956 121.300 0.116 0.000 3.137 161 W HA 0.286 4.955 4.660 0.015 0.000 0.324 161 W C -1.497 175.075 176.519 0.087 0.000 1.253 161 W CA -0.731 56.669 57.345 0.092 0.000 1.183 161 W CB 1.660 31.175 29.460 0.091 0.000 1.424 161 W HN 0.659 nan 8.180 nan 0.000 0.566 162 D N 3.059 123.284 120.400 -0.292 0.000 2.533 162 D HA -0.087 4.562 4.640 0.015 0.000 0.236 162 D C 0.309 176.738 176.300 0.216 0.000 1.137 162 D CA 0.852 54.805 54.000 -0.078 0.000 0.867 162 D CB 0.707 41.375 40.800 -0.221 0.000 1.170 162 D HN 0.254 nan 8.370 nan 0.000 0.474 163 Q N 2.230 122.106 119.800 0.126 0.000 2.247 163 Q HA -0.033 4.316 4.340 0.015 0.000 0.288 163 Q C -0.512 175.566 176.000 0.131 0.000 1.079 163 Q CA 0.440 56.309 55.803 0.110 0.000 0.932 163 Q CB 0.434 29.124 28.738 -0.080 0.000 1.133 163 Q HN 0.204 nan 8.270 nan 0.000 0.377 164 K N 3.214 123.746 120.400 0.220 0.000 2.118 164 K HA 0.453 4.782 4.320 0.015 0.000 0.254 164 K C -0.633 176.077 176.600 0.184 0.000 0.961 164 K CA -0.974 55.427 56.287 0.190 0.000 0.876 164 K CB 1.282 33.896 32.500 0.190 0.000 1.077 164 K HN 0.344 nan 8.250 nan 0.000 0.440 165 K N 0.644 121.120 120.400 0.126 0.000 2.221 165 K HA 0.543 4.872 4.320 0.015 0.000 0.243 165 K C 0.153 176.807 176.600 0.090 0.000 0.968 165 K CA -0.140 56.220 56.287 0.121 0.000 0.846 165 K CB 1.734 34.278 32.500 0.074 0.000 1.141 165 K HN 0.855 nan 8.250 nan 0.000 0.434 166 G N 2.219 111.069 108.800 0.082 0.000 2.681 166 G HA2 -0.209 3.760 3.960 0.015 0.000 0.220 166 G HA3 -0.209 3.760 3.960 0.015 0.000 0.220 166 G C -1.940 172.963 174.900 0.005 0.000 1.353 166 G CA -0.463 44.661 45.100 0.039 0.000 0.872 166 G HN 0.410 nan 8.290 nan 0.000 0.557 167 P HA -0.091 nan 4.420 nan 0.000 0.216 167 P C 2.285 179.539 177.300 -0.077 0.000 1.153 167 P CA 3.150 66.215 63.100 -0.060 0.000 0.858 167 P CB -0.281 31.388 31.700 -0.051 0.000 0.789 168 T N -2.870 111.655 114.554 -0.048 0.000 2.946 168 T HA -0.103 4.256 4.350 0.015 0.000 0.271 168 T C 1.686 176.347 174.700 -0.065 0.000 1.104 168 T CA 1.107 63.173 62.100 -0.056 0.000 1.114 168 T CB -1.056 67.797 68.868 -0.025 0.000 0.867 168 T HN 0.056 nan 8.240 nan 0.000 0.513 169 A N 0.644 123.439 122.820 -0.042 0.000 2.235 169 A HA 0.330 4.659 4.320 0.015 0.000 0.208 169 A C 2.354 179.826 177.584 -0.187 0.000 1.172 169 A CA 0.617 52.634 52.037 -0.033 0.000 0.786 169 A CB -0.910 18.146 19.000 0.094 0.000 0.804 169 A HN 0.432 nan 8.150 nan 0.000 0.479 170 V N 2.048 121.821 119.914 -0.234 0.000 2.453 170 V HA -0.266 3.863 4.120 0.015 0.000 0.252 170 V C 2.027 177.876 176.094 -0.408 0.000 1.068 170 V CA 2.520 64.612 62.300 -0.346 0.000 1.070 170 V CB -0.709 30.935 31.823 -0.298 0.000 0.664 170 V HN 0.922 nan 8.190 nan 0.000 0.461 171 N N -0.613 117.893 118.700 -0.322 0.000 2.383 171 N HA -0.052 4.697 4.740 0.015 0.000 0.192 171 N C 1.230 176.523 175.510 -0.362 0.000 1.141 171 N CA 0.503 53.340 53.050 -0.355 0.000 0.851 171 N CB 0.129 38.472 38.487 -0.240 0.000 0.976 171 N HN 0.699 nan 8.380 nan 0.000 0.465 172 Q N 0.076 119.682 119.800 -0.323 0.000 2.149 172 Q HA 0.372 4.721 4.340 0.015 0.000 0.221 172 Q C -0.364 175.414 176.000 -0.370 0.000 0.807 172 Q CA -0.112 55.618 55.803 -0.120 0.000 1.000 172 Q CB 1.331 30.170 28.738 0.168 0.000 1.157 172 Q HN 0.268 nan 8.270 nan 0.000 0.487 173 L N 0.815 121.594 121.223 -0.741 0.000 2.317 173 L HA 0.531 4.880 4.340 0.015 0.000 0.281 173 L C -1.165 175.172 176.870 -0.888 0.000 1.024 173 L CA -0.723 53.683 54.840 -0.722 0.000 0.810 173 L CB 0.880 42.538 42.059 -0.668 0.000 1.240 173 L HN 0.045 nan 8.230 nan 0.000 0.427 174 W N 1.973 123.030 121.300 -0.405 0.000 3.029 174 W HA 0.609 5.273 4.660 0.006 0.000 0.339 174 W C -0.753 175.403 176.519 -0.606 0.000 1.198 174 W CA -0.705 56.373 57.345 -0.446 0.000 1.148 174 W CB 1.012 30.154 29.460 -0.532 0.000 1.451 174 W HN 0.317 nan 8.180 nan 0.000 0.564 175 Y N -1.602 118.600 120.300 -0.164 0.000 2.677 175 Y HA 0.883 5.428 4.550 -0.008 0.000 0.334 175 Y C -0.446 175.509 175.900 0.091 0.000 1.154 175 Y CA -1.787 56.243 58.100 -0.117 0.000 1.070 175 Y CB 1.032 39.438 38.460 -0.091 0.000 1.294 175 Y HN 0.378 nan 8.280 nan 0.000 0.475 176 T N -0.478 114.246 114.554 0.283 0.000 2.829 176 T HA 0.483 4.842 4.350 0.015 0.000 0.280 176 T C -0.682 174.110 174.700 0.154 0.000 0.999 176 T CA -0.758 61.426 62.100 0.141 0.000 0.983 176 T CB 1.371 70.354 68.868 0.191 0.000 0.968 176 T HN 0.792 nan 8.240 nan 0.000 0.446 177 D N 1.658 122.071 120.400 0.022 0.000 2.414 177 D HA 0.079 4.728 4.640 0.015 0.000 0.259 177 D C 1.444 177.763 176.300 0.031 0.000 1.269 177 D CA -0.524 53.511 54.000 0.059 0.000 1.028 177 D CB 0.396 41.156 40.800 -0.068 0.000 1.093 177 D HN 0.505 nan 8.370 nan 0.000 0.545 178 Q N -1.185 118.630 119.800 0.024 0.000 2.133 178 Q HA -0.250 4.099 4.340 0.015 0.000 0.208 178 Q C 1.807 177.810 176.000 0.005 0.000 0.991 178 Q CA 1.858 57.671 55.803 0.017 0.000 0.867 178 Q CB -0.148 28.600 28.738 0.017 0.000 0.911 178 Q HN 0.496 nan 8.270 nan 0.000 0.417 179 Q N -1.582 118.210 119.800 -0.014 0.000 2.436 179 Q HA 0.030 4.379 4.340 0.015 0.000 0.209 179 Q C 1.154 177.142 176.000 -0.020 0.000 0.965 179 Q CA 1.002 56.796 55.803 -0.016 0.000 0.910 179 Q CB 0.236 28.963 28.738 -0.019 0.000 0.980 179 Q HN 0.584 nan 8.270 nan 0.000 0.491 180 G N -1.180 107.609 108.800 -0.019 0.000 2.176 180 G HA2 -0.227 3.742 3.960 0.015 0.000 0.232 180 G HA3 -0.227 3.742 3.960 0.015 0.000 0.232 180 G C -0.066 174.825 174.900 -0.015 0.000 0.986 180 G CA -0.020 45.078 45.100 -0.002 0.000 0.643 180 G HN 0.183 nan 8.290 nan 0.000 0.522 181 V N 2.442 122.310 119.914 -0.077 0.000 2.572 181 V HA 0.327 4.456 4.120 0.015 0.000 0.291 181 V C 1.412 177.437 176.094 -0.115 0.000 1.039 181 V CA -0.187 62.045 62.300 -0.114 0.000 1.055 181 V CB 1.058 32.712 31.823 -0.282 0.000 0.969 181 V HN 0.335 nan 8.190 nan 0.000 0.482 182 I N 6.824 127.379 120.570 -0.024 0.000 2.648 182 I HA 0.244 4.423 4.170 0.015 0.000 0.284 182 I C 0.515 176.576 176.117 -0.093 0.000 1.153 182 I CA 0.314 61.601 61.300 -0.022 0.000 1.426 182 I CB 0.111 38.119 38.000 0.012 0.000 1.381 182 I HN 0.549 nan 8.210 nan 0.000 0.571 183 R N 3.625 123.986 120.500 -0.230 0.000 2.774 183 R HA 0.426 4.775 4.340 0.015 0.000 0.272 183 R C -0.954 175.288 176.300 -0.096 0.000 1.000 183 R CA -0.926 55.008 56.100 -0.277 0.000 0.906 183 R CB 1.785 31.601 30.300 -0.807 0.000 1.227 183 R HN 0.587 nan 8.270 nan 0.000 0.468 184 S N 0.276 115.988 115.700 0.019 0.000 2.562 184 S HA 0.129 4.608 4.470 0.015 0.000 0.275 184 S C 1.016 175.536 174.600 -0.133 0.000 1.281 184 S CA -0.433 57.585 58.200 -0.303 0.000 1.045 184 S CB 1.042 63.967 63.200 -0.458 0.000 0.962 184 S HN 0.645 nan 8.310 nan 0.000 0.503 185 K N 2.994 123.239 120.400 -0.258 0.000 2.217 185 K HA -0.038 4.292 4.320 0.015 0.000 0.202 185 K C 1.767 178.200 176.600 -0.279 0.000 1.051 185 K CA 0.862 57.041 56.287 -0.180 0.000 0.952 185 K CB -0.218 31.881 32.500 -0.668 0.000 0.736 185 K HN 0.641 nan 8.250 nan 0.000 0.453 186 L N 1.981 122.981 121.223 -0.372 0.000 2.083 186 L HA -0.164 4.185 4.340 0.015 0.000 0.209 186 L C 0.479 177.161 176.870 -0.314 0.000 1.083 186 L CA 2.019 56.655 54.840 -0.340 0.000 0.752 186 L CB -0.174 41.666 42.059 -0.364 0.000 0.899 186 L HN 0.484 nan 8.230 nan 0.000 0.433 187 N N -4.334 114.157 118.700 -0.349 0.000 2.073 187 N HA 0.066 4.816 4.740 0.015 0.000 0.227 187 N C -0.240 175.070 175.510 -0.332 0.000 1.367 187 N CA 0.405 53.165 53.050 -0.483 0.000 0.775 187 N CB -0.151 37.736 38.487 -0.999 0.000 1.234 187 N HN 0.158 nan 8.380 nan 0.000 0.512 188 D N -0.756 119.614 120.400 -0.049 0.000 3.079 188 D HA -0.185 4.464 4.640 0.015 0.000 0.214 188 D C -0.748 175.706 176.300 0.256 0.000 1.145 188 D CA 0.790 54.897 54.000 0.180 0.000 0.958 188 D CB -1.348 39.586 40.800 0.223 0.000 1.117 188 D HN 0.207 nan 8.370 nan 0.000 0.416 189 F N 0.974 120.962 119.950 0.063 0.000 2.444 189 F HA 0.492 5.025 4.527 0.010 0.000 0.331 189 F C 1.469 177.340 175.800 0.118 0.000 1.167 189 F CA -0.927 57.129 58.000 0.093 0.000 1.262 189 F CB 0.228 39.273 39.000 0.076 0.000 1.196 189 F HN -0.064 nan 8.300 nan 0.000 0.583 190 A N 2.267 125.295 122.820 0.347 0.000 2.256 190 A HA 0.672 5.001 4.320 0.015 0.000 0.318 190 A C -0.283 177.456 177.584 0.258 0.000 1.103 190 A CA -0.713 51.493 52.037 0.282 0.000 0.860 190 A CB 0.420 19.643 19.000 0.371 0.000 1.182 190 A HN 0.601 nan 8.150 nan 0.000 0.501 191 I N 1.276 121.979 120.570 0.222 0.000 2.441 191 I HA 0.182 4.361 4.170 0.015 0.000 0.287 191 I C -0.231 175.976 176.117 0.151 0.000 1.049 191 I CA 0.136 61.477 61.300 0.068 0.000 1.381 191 I CB 0.849 38.716 38.000 -0.222 0.000 1.409 191 I HN 0.619 nan 8.210 nan 0.000 0.523 192 D N 5.747 126.180 120.400 0.055 0.000 2.649 192 D HA 0.444 5.094 4.640 0.015 0.000 0.249 192 D C -0.673 175.653 176.300 0.042 0.000 1.112 192 D CA -0.478 53.584 54.000 0.104 0.000 0.850 192 D CB 2.261 43.067 40.800 0.010 0.000 1.399 192 D HN 0.597 nan 8.370 nan 0.000 0.503 193 A N 2.836 125.752 122.820 0.160 0.000 2.793 193 A HA 0.269 4.598 4.320 0.015 0.000 0.301 193 A C 1.170 178.834 177.584 0.134 0.000 1.172 193 A CA -0.294 51.821 52.037 0.131 0.000 0.973 193 A CB 0.150 19.292 19.000 0.237 0.000 1.164 193 A HN 0.425 nan 8.150 nan 0.000 0.542 194 S N -0.359 115.367 115.700 0.043 0.000 2.414 194 S HA 0.021 4.500 4.470 0.015 0.000 0.227 194 S C 0.860 175.561 174.600 0.168 0.000 1.022 194 S CA 0.706 58.929 58.200 0.038 0.000 0.958 194 S CB -0.194 62.943 63.200 -0.105 0.000 0.797 194 S HN 0.831 nan 8.310 nan 0.000 0.493 195 H N 0.202 119.304 119.070 0.053 0.000 2.889 195 H HA 0.300 4.866 4.556 0.018 0.000 0.279 195 H C 1.121 176.473 175.328 0.040 0.000 1.553 195 H CA -0.901 55.169 56.048 0.036 0.000 1.593 195 H CB 0.760 30.535 29.762 0.022 0.000 1.718 195 H HN 0.057 nan 8.280 nan 0.000 0.901 196 E N 0.331 120.626 120.200 0.159 0.000 2.085 196 E HA -0.163 4.196 4.350 0.015 0.000 0.194 196 E C 0.308 176.961 176.600 0.088 0.000 0.994 196 E CA 0.964 57.411 56.400 0.079 0.000 0.801 196 E CB 0.143 29.849 29.700 0.010 0.000 0.743 196 E HN 0.393 nan 8.360 nan 0.000 0.453 197 Q N 0.926 120.780 119.800 0.090 0.000 2.387 197 Q HA 0.345 4.694 4.340 0.015 0.000 0.273 197 Q C 0.042 176.099 176.000 0.093 0.000 1.089 197 Q CA -0.914 54.957 55.803 0.114 0.000 0.824 197 Q CB 1.196 29.970 28.738 0.059 0.000 1.367 197 Q HN 0.193 nan 8.270 nan 0.000 0.443 198 I N -1.074 119.536 120.570 0.066 0.000 2.836 198 I HA 0.381 4.560 4.170 0.015 0.000 0.285 198 I C -0.157 175.974 176.117 0.023 0.000 1.174 198 I CA -0.157 61.137 61.300 -0.011 0.000 1.405 198 I CB 0.437 38.353 38.000 -0.141 0.000 1.385 198 I HN 0.782 nan 8.210 nan 0.000 0.594 199 E N 2.692 122.899 120.200 0.011 0.000 2.445 199 E HA 0.441 4.800 4.350 0.015 0.000 0.279 199 E C -1.158 175.477 176.600 0.059 0.000 1.018 199 E CA -1.078 55.352 56.400 0.049 0.000 0.816 199 E CB 1.244 30.971 29.700 0.045 0.000 1.356 199 E HN 0.727 nan 8.360 nan 0.000 0.462 200 T N -0.377 114.247 114.554 0.115 0.000 2.909 200 T HA 0.481 4.841 4.350 0.015 0.000 0.289 200 T C -0.169 174.523 174.700 -0.013 0.000 1.005 200 T CA -0.693 61.506 62.100 0.165 0.000 1.084 200 T CB 1.121 70.201 68.868 0.353 0.000 0.975 200 T HN 0.390 nan 8.240 nan 0.000 0.509 201 Q N 1.036 120.743 119.800 -0.155 0.000 2.472 201 Q HA 0.393 4.743 4.340 0.015 0.000 0.281 201 Q C -3.013 172.637 176.000 -0.585 0.000 0.997 201 Q CA -1.975 53.561 55.803 -0.444 0.000 0.828 201 Q CB 2.324 30.932 28.738 -0.217 0.000 1.443 201 Q HN 0.531 nan 8.270 nan 0.000 0.390 202 P HA 0.039 nan 4.420 nan 0.000 0.268 202 P C -0.214 177.073 177.300 -0.023 0.000 1.204 202 P CA -0.198 62.686 63.100 -0.360 0.000 0.768 202 P CB 0.281 31.830 31.700 -0.253 0.000 0.842 203 F N 3.309 123.267 119.950 0.013 0.000 2.607 203 F HA 0.128 4.675 4.527 0.032 0.000 0.374 203 F C 0.299 176.103 175.800 0.007 0.000 1.104 203 F CA 0.524 58.541 58.000 0.028 0.000 1.296 203 F CB 0.029 39.069 39.000 0.067 0.000 1.085 203 F HN 0.208 nan 8.300 nan 0.000 0.584 204 D N 8.239 128.122 120.400 -0.862 0.000 2.575 204 D HA 0.289 4.939 4.640 0.015 0.000 0.250 204 D C -1.962 173.745 176.300 -0.988 0.000 1.279 204 D CA -2.170 51.401 54.000 -0.716 0.000 0.925 204 D CB 1.896 42.495 40.800 -0.334 0.000 1.261 204 D HN 0.243 nan 8.370 nan 0.000 0.567 205 P HA -0.111 nan 4.420 nan 0.000 0.221 205 P C 0.224 177.371 177.300 -0.256 0.000 1.145 205 P CA 0.908 63.704 63.100 -0.507 0.000 0.795 205 P CB 0.339 31.922 31.700 -0.196 0.000 0.775 206 N N -0.909 117.649 118.700 -0.236 0.000 2.280 206 N HA 0.007 4.756 4.740 0.015 0.000 0.192 206 N C 0.460 175.894 175.510 -0.127 0.000 1.109 206 N CA -0.215 52.751 53.050 -0.140 0.000 0.855 206 N CB -0.048 38.375 38.487 -0.107 0.000 0.974 206 N HN 0.006 nan 8.380 nan 0.000 0.482 207 N N 1.491 120.092 118.700 -0.165 0.000 2.621 207 N HA 0.200 4.949 4.740 0.015 0.000 0.237 207 N C -2.106 173.350 175.510 -0.090 0.000 0.997 207 N CA -2.062 50.921 53.050 -0.112 0.000 0.918 207 N CB 1.413 39.831 38.487 -0.114 0.000 1.122 207 N HN -0.097 nan 8.380 nan 0.000 0.510 208 P HA -0.119 nan 4.420 nan 0.000 0.218 208 P C 0.361 177.590 177.300 -0.118 0.000 1.146 208 P CA 1.349 64.390 63.100 -0.098 0.000 0.813 208 P CB 0.344 31.995 31.700 -0.082 0.000 0.778 209 K N -0.930 119.458 120.400 -0.020 0.000 2.505 209 K HA 0.091 4.420 4.320 0.015 0.000 0.192 209 K C 1.326 178.089 176.600 0.270 0.000 1.025 209 K CA 0.311 56.665 56.287 0.112 0.000 1.086 209 K CB 0.086 32.678 32.500 0.153 0.000 0.840 209 K HN 0.148 nan 8.250 nan 0.000 0.514 210 R N -0.054 120.527 120.500 0.136 0.000 2.508 210 R HA 0.224 4.574 4.340 0.015 0.000 0.300 210 R C -0.328 176.160 176.300 0.313 0.000 0.970 210 R CA -0.141 56.125 56.100 0.277 0.000 1.102 210 R CB 1.345 31.744 30.300 0.164 0.000 1.246 210 R HN -0.070 nan 8.270 nan 0.000 0.539 211 A N 0.888 123.701 122.820 -0.012 0.000 2.394 211 A HA 0.446 4.775 4.320 0.015 0.000 0.333 211 A C -1.511 175.786 177.584 -0.477 0.000 1.397 211 A CA -0.456 51.552 52.037 -0.048 0.000 0.884 211 A CB 0.036 19.039 19.000 0.005 0.000 1.147 211 A HN 0.234 nan 8.150 nan 0.000 0.505 212 W N 2.670 123.976 121.300 0.009 0.000 2.632 212 W HA 0.677 5.346 4.660 0.014 0.000 0.328 212 W C 0.046 176.531 176.519 -0.056 0.000 1.044 212 W CA -0.570 56.751 57.345 -0.039 0.000 1.225 212 W CB 1.407 30.819 29.460 -0.079 0.000 1.396 212 W HN 0.681 nan 8.180 nan 0.000 0.499 213 I N -0.574 120.058 120.570 0.103 0.000 3.206 213 I HA 0.823 5.002 4.170 0.015 0.000 0.313 213 I C -1.067 175.076 176.117 0.043 0.000 1.103 213 I CA -1.553 59.776 61.300 0.048 0.000 0.985 213 I CB 1.702 39.700 38.000 -0.004 0.000 1.240 213 I HN -0.004 nan 8.210 nan 0.000 0.464 214 V N 2.137 122.055 119.914 0.007 0.000 2.383 214 V HA 0.401 4.531 4.120 0.015 0.000 0.275 214 V C 0.074 176.154 176.094 -0.022 0.000 1.036 214 V CA -0.093 62.192 62.300 -0.025 0.000 0.889 214 V CB 0.961 32.730 31.823 -0.091 0.000 0.985 214 V HN 0.738 nan 8.190 nan 0.000 0.459 215 S N 3.974 119.669 115.700 -0.009 0.000 2.652 215 S HA 0.632 5.111 4.470 0.015 0.000 0.252 215 S C 0.447 175.044 174.600 -0.005 0.000 1.219 215 S CA 0.474 58.668 58.200 -0.010 0.000 1.151 215 S CB 0.289 63.485 63.200 -0.005 0.000 1.080 215 S HN 1.639 nan 8.310 nan 0.000 0.481 216 G N 4.889 113.680 108.800 -0.015 0.000 2.565 216 G HA2 -0.288 3.681 3.960 0.015 0.000 0.295 216 G HA3 -0.288 3.681 3.960 0.015 0.000 0.295 216 G C 0.294 175.195 174.900 0.003 0.000 1.165 216 G CA 0.330 45.424 45.100 -0.010 0.000 0.977 216 G HN 0.640 nan 8.290 nan 0.000 0.546 217 N N 2.157 120.867 118.700 0.017 0.000 2.251 217 N HA 0.238 4.987 4.740 0.015 0.000 0.217 217 N C 0.525 176.096 175.510 0.103 0.000 1.124 217 N CA 1.118 54.195 53.050 0.046 0.000 0.843 217 N CB 0.657 39.153 38.487 0.014 0.000 1.024 217 N HN 0.996 nan 8.380 nan 0.000 0.501 218 T N -1.750 112.855 114.554 0.086 0.000 2.863 218 T HA 0.511 4.870 4.350 0.015 0.000 0.285 218 T C -0.325 174.432 174.700 0.095 0.000 1.009 218 T CA -0.679 61.493 62.100 0.121 0.000 0.989 218 T CB 1.785 70.685 68.868 0.054 0.000 1.004 218 T HN -0.193 nan 8.240 nan 0.000 0.455 219 I N 2.917 123.542 120.570 0.092 0.000 2.330 219 I HA 0.560 4.740 4.170 0.015 0.000 0.286 219 I C 0.555 176.783 176.117 0.186 0.000 1.025 219 I CA -0.737 60.578 61.300 0.024 0.000 1.197 219 I CB 0.127 37.983 38.000 -0.240 0.000 1.358 219 I HN 0.989 nan 8.210 nan 0.000 0.467 220 A N 6.121 129.065 122.820 0.207 0.000 2.337 220 A HA 0.554 4.883 4.320 0.015 0.000 0.331 220 A C -0.089 177.530 177.584 0.059 0.000 1.137 220 A CA -0.649 51.509 52.037 0.202 0.000 0.807 220 A CB 1.248 20.279 19.000 0.051 0.000 1.250 220 A HN 0.685 nan 8.150 nan 0.000 0.468 221 Q N 0.833 120.463 119.800 -0.283 0.000 2.313 221 Q HA 0.213 4.563 4.340 0.015 0.000 0.266 221 Q C 0.632 176.363 176.000 -0.448 0.000 0.989 221 Q CA -0.371 54.865 55.803 -0.945 0.000 0.890 221 Q CB 0.632 28.813 28.738 -0.928 0.000 1.200 221 Q HN 0.760 nan 8.270 nan 0.000 0.396 222 L N 3.900 124.868 121.223 -0.425 0.000 2.042 222 L HA -0.206 4.143 4.340 0.015 0.000 0.210 222 L C 1.888 178.654 176.870 -0.174 0.000 1.076 222 L CA 2.679 57.387 54.840 -0.221 0.000 0.749 222 L CB -0.492 41.467 42.059 -0.166 0.000 0.893 222 L HN 0.842 nan 8.230 nan 0.000 0.432 223 S N -2.366 113.212 115.700 -0.203 0.000 2.593 223 S HA 0.069 4.548 4.470 0.015 0.000 0.217 223 S C 0.427 174.956 174.600 -0.119 0.000 0.966 223 S CA 0.238 58.356 58.200 -0.137 0.000 0.914 223 S CB -0.231 62.894 63.200 -0.125 0.000 0.776 223 S HN 0.568 nan 8.310 nan 0.000 0.523 224 D N 0.424 120.738 120.400 -0.144 0.000 2.445 224 D HA 0.259 4.908 4.640 0.015 0.000 0.236 224 D C 0.528 176.775 176.300 -0.089 0.000 1.315 224 D CA -0.357 53.586 54.000 -0.096 0.000 0.924 224 D CB 0.540 41.294 40.800 -0.077 0.000 1.447 224 D HN -0.185 nan 8.370 nan 0.000 0.532 225 R N 0.974 121.432 120.500 -0.070 0.000 2.303 225 R HA -0.030 4.319 4.340 0.015 0.000 0.225 225 R C 0.571 176.849 176.300 -0.035 0.000 1.114 225 R CA 0.563 56.632 56.100 -0.052 0.000 1.007 225 R CB -0.105 30.169 30.300 -0.043 0.000 0.861 225 R HN 0.427 nan 8.270 nan 0.000 0.471 226 D N 0.212 120.592 120.400 -0.034 0.000 2.347 226 D HA -0.047 4.603 4.640 0.015 0.000 0.213 226 D C -0.064 176.225 176.300 -0.018 0.000 0.985 226 D CA 0.448 54.428 54.000 -0.034 0.000 0.879 226 D CB -0.074 40.709 40.800 -0.029 0.000 0.919 226 D HN 0.066 nan 8.370 nan 0.000 0.526 227 N N 0.568 119.277 118.700 0.014 0.000 2.469 227 N HA 0.242 4.991 4.740 0.015 0.000 0.253 227 N C -0.904 174.710 175.510 0.172 0.000 0.970 227 N CA -0.471 52.633 53.050 0.090 0.000 0.940 227 N CB 1.200 39.759 38.487 0.120 0.000 1.128 227 N HN -0.213 nan 8.380 nan 0.000 0.503 228 V N 1.296 121.269 119.914 0.098 0.000 3.040 228 V HA 0.613 4.742 4.120 0.015 0.000 0.312 228 V C -0.074 175.996 176.094 -0.039 0.000 1.115 228 V CA -1.111 61.255 62.300 0.110 0.000 0.998 228 V CB 1.330 33.145 31.823 -0.014 0.000 1.042 228 V HN 0.376 nan 8.190 nan 0.000 0.433 229 L N 2.328 123.522 121.223 -0.048 0.000 2.464 229 L HA 0.757 5.106 4.340 0.015 0.000 0.264 229 L C 0.828 177.699 176.870 0.002 0.000 1.199 229 L CA 0.663 55.429 54.840 -0.124 0.000 0.818 229 L CB 0.747 42.620 42.059 -0.310 0.000 1.102 229 L HN 1.069 nan 8.230 nan 0.000 0.473 230 G N 0.708 109.572 108.800 0.106 0.000 2.742 230 G HA2 0.512 4.481 3.960 0.015 0.000 0.296 230 G HA3 0.512 4.481 3.960 0.015 0.000 0.296 230 G C -1.529 173.602 174.900 0.385 0.000 1.436 230 G CA -0.458 44.742 45.100 0.166 0.000 0.928 230 G HN 0.282 nan 8.290 nan 0.000 0.520 231 V N 1.834 121.902 119.914 0.257 0.000 2.546 231 V HA 0.473 4.602 4.120 0.015 0.000 0.284 231 V C 0.086 176.217 176.094 0.061 0.000 1.050 231 V CA -0.263 62.121 62.300 0.141 0.000 0.981 231 V CB 1.211 33.081 31.823 0.079 0.000 0.990 231 V HN 0.550 nan 8.190 nan 0.000 0.474 232 I N 4.956 125.439 120.570 -0.145 0.000 2.448 232 I HA 0.353 4.533 4.170 0.015 0.000 0.281 232 I C 0.163 176.122 176.117 -0.264 0.000 1.027 232 I CA -0.686 60.459 61.300 -0.258 0.000 1.111 232 I CB 1.471 39.194 38.000 -0.461 0.000 1.236 232 I HN 0.562 nan 8.210 nan 0.000 0.452 233 K N 3.159 123.505 120.400 -0.090 0.000 2.380 233 K HA 0.126 4.456 4.320 0.015 0.000 0.267 233 K C 0.481 177.101 176.600 0.033 0.000 0.990 233 K CA 0.004 56.279 56.287 -0.020 0.000 0.946 233 K CB 0.738 33.234 32.500 -0.006 0.000 0.937 233 K HN 0.524 nan 8.250 nan 0.000 0.491 234 S N 0.672 116.423 115.700 0.084 0.000 2.579 234 S HA -0.014 4.466 4.470 0.015 0.000 0.275 234 S C 0.221 174.863 174.600 0.069 0.000 1.345 234 S CA -0.428 57.844 58.200 0.119 0.000 1.031 234 S CB 0.488 63.755 63.200 0.112 0.000 0.892 234 S HN 0.480 nan 8.310 nan 0.000 0.529 235 D N 1.846 122.285 120.400 0.065 0.000 2.379 235 D HA 0.185 4.834 4.640 0.015 0.000 0.208 235 D C 0.496 176.813 176.300 0.028 0.000 1.065 235 D CA 0.470 54.491 54.000 0.036 0.000 0.848 235 D CB 0.323 41.141 40.800 0.029 0.000 0.949 235 D HN 0.579 nan 8.370 nan 0.000 0.509 236 K N -0.590 119.831 120.400 0.036 0.000 2.478 236 K HA 0.358 4.688 4.320 0.015 0.000 0.205 236 K C 0.865 177.484 176.600 0.032 0.000 1.033 236 K CA 0.117 56.421 56.287 0.029 0.000 1.091 236 K CB 1.687 34.204 32.500 0.027 0.000 0.844 236 K HN -0.029 nan 8.250 nan 0.000 0.507 237 G N 1.146 109.967 108.800 0.034 0.000 2.159 237 G HA2 -0.313 3.657 3.960 0.015 0.000 0.256 237 G HA3 -0.313 3.657 3.960 0.015 0.000 0.256 237 G C 0.333 175.261 174.900 0.046 0.000 0.977 237 G CA 0.151 45.270 45.100 0.031 0.000 0.652 237 G HN 0.495 nan 8.290 nan 0.000 0.531 238 A N -0.103 122.756 122.820 0.065 0.000 2.257 238 A HA 0.861 5.190 4.320 0.015 0.000 0.290 238 A C 1.021 178.671 177.584 0.111 0.000 1.201 238 A CA 0.713 52.807 52.037 0.094 0.000 0.863 238 A CB 0.386 19.446 19.000 0.100 0.000 1.256 238 A HN 1.053 nan 8.150 nan 0.000 0.506 239 S N -0.355 115.442 115.700 0.163 0.000 2.579 239 S HA 0.452 4.931 4.470 0.015 0.000 0.275 239 S C 0.602 175.308 174.600 0.176 0.000 1.345 239 S CA 0.004 58.314 58.200 0.184 0.000 1.031 239 S CB 0.759 64.148 63.200 0.315 0.000 0.892 239 S HN 1.139 nan 8.310 nan 0.000 0.529 240 A N 2.841 125.746 122.820 0.142 0.000 2.425 240 A HA 0.419 4.749 4.320 0.015 0.000 0.242 240 A C 0.407 178.089 177.584 0.164 0.000 1.077 240 A CA -0.342 51.762 52.037 0.111 0.000 0.781 240 A CB -0.047 18.982 19.000 0.048 0.000 1.020 240 A HN 0.968 nan 8.150 nan 0.000 0.494 241 H N -0.275 118.854 119.070 0.099 0.000 2.858 241 H HA 0.769 5.333 4.556 0.015 0.000 0.318 241 H C -1.260 174.134 175.328 0.110 0.000 1.419 241 H CA -1.182 54.924 56.048 0.097 0.000 1.373 241 H CB 0.988 30.794 29.762 0.074 0.000 1.915 241 H HN 0.397 nan 8.280 nan 0.000 0.704 242 I N 1.059 121.732 120.570 0.171 0.000 2.647 242 I HA 0.301 4.480 4.170 0.015 0.000 0.295 242 I C 0.310 176.535 176.117 0.179 0.000 1.078 242 I CA -0.614 60.754 61.300 0.114 0.000 1.048 242 I CB 1.459 39.485 38.000 0.043 0.000 1.239 242 I HN 0.933 nan 8.210 nan 0.000 0.421 243 C N 2.431 121.868 119.300 0.229 0.000 3.291 243 C HA 0.980 5.449 4.460 0.015 0.000 0.316 243 C C -0.467 174.735 174.990 0.353 0.000 1.391 243 C CA -0.648 58.522 59.018 0.252 0.000 1.394 243 C CB 1.412 29.305 27.740 0.254 0.000 1.744 243 C HN 0.978 nan 8.230 nan 0.000 0.461 244 A N 0.668 123.683 122.820 0.325 0.000 2.331 244 A HA 0.972 5.301 4.320 0.015 0.000 0.320 244 A C -0.992 176.917 177.584 0.543 0.000 1.138 244 A CA -0.256 51.980 52.037 0.332 0.000 0.790 244 A CB 0.512 19.650 19.000 0.230 0.000 1.206 244 A HN 2.063 nan 8.150 nan 0.000 0.470 245 W N 1.999 123.384 121.300 0.142 0.000 2.959 245 W HA 0.602 5.272 4.660 0.017 0.000 0.358 245 W C -0.592 176.012 176.519 0.141 0.000 1.228 245 W CA -0.975 56.455 57.345 0.142 0.000 1.183 245 W CB 0.661 30.202 29.460 0.135 0.000 1.467 245 W HN 0.708 nan 8.180 nan 0.000 0.578 246 K N 2.000 122.548 120.400 0.247 0.000 2.530 246 K HA -0.094 4.236 4.320 0.015 0.000 0.280 246 K C 0.318 176.776 176.600 -0.236 0.000 1.004 246 K CA 0.035 56.331 56.287 0.016 0.000 1.071 246 K CB 0.688 33.232 32.500 0.074 0.000 0.876 246 K HN 0.599 nan 8.250 nan 0.000 0.487 247 Q N 3.305 122.947 119.800 -0.264 0.000 2.247 247 Q HA -0.118 4.231 4.340 0.015 0.000 0.288 247 Q C -0.599 175.192 176.000 -0.349 0.000 1.079 247 Q CA 1.075 56.712 55.803 -0.276 0.000 0.932 247 Q CB 0.370 29.004 28.738 -0.174 0.000 1.133 247 Q HN 0.643 nan 8.270 nan 0.000 0.377 248 H N 3.434 122.446 119.070 -0.096 0.000 2.662 248 H HA 0.211 4.776 4.556 0.016 0.000 0.268 248 H C 0.877 176.202 175.328 -0.005 0.000 1.152 248 H CA 0.412 56.463 56.048 0.006 0.000 1.072 248 H CB 0.943 30.775 29.762 0.118 0.000 1.660 248 H HN 0.965 nan 8.280 nan 0.000 0.584 249 G N 1.039 109.851 108.800 0.020 0.000 2.196 249 G HA2 -0.288 3.681 3.960 0.015 0.000 0.268 249 G HA3 -0.288 3.681 3.960 0.015 0.000 0.268 249 G C 0.891 175.795 174.900 0.008 0.000 0.975 249 G CA 0.468 45.571 45.100 0.005 0.000 0.648 249 G HN 0.646 nan 8.290 nan 0.000 0.538 250 G N -0.034 108.783 108.800 0.028 0.000 2.537 250 G HA2 0.600 4.569 3.960 0.015 0.000 0.273 250 G HA3 0.600 4.569 3.960 0.015 0.000 0.273 250 G C -0.361 174.513 174.900 -0.043 0.000 1.189 250 G CA -0.263 44.845 45.100 0.014 0.000 0.881 250 G HN 0.129 nan 8.290 nan 0.000 0.535 251 P HA -0.106 nan 4.420 nan 0.000 0.226 251 P C 1.098 178.289 177.300 -0.182 0.000 1.153 251 P CA 0.780 63.812 63.100 -0.113 0.000 0.777 251 P CB 0.126 31.775 31.700 -0.086 0.000 0.794 252 N N 0.529 119.164 118.700 -0.109 0.000 2.453 252 N HA -0.171 4.578 4.740 0.015 0.000 0.183 252 N C 1.280 176.662 175.510 -0.213 0.000 1.041 252 N CA 1.054 54.042 53.050 -0.103 0.000 0.900 252 N CB -1.174 37.360 38.487 0.078 0.000 0.961 252 N HN 0.303 nan 8.380 nan 0.000 0.443 253 Q N -0.629 119.028 119.800 -0.237 0.000 2.172 253 Q HA 0.258 4.607 4.340 0.015 0.000 0.217 253 Q C -0.598 175.245 176.000 -0.261 0.000 0.832 253 Q CA -0.102 55.549 55.803 -0.253 0.000 1.010 253 Q CB 0.621 29.184 28.738 -0.291 0.000 1.133 253 Q HN 0.309 nan 8.270 nan 0.000 0.489 254 K N 0.484 120.600 120.400 -0.473 0.000 2.270 254 K HA 0.551 4.880 4.320 0.015 0.000 0.255 254 K C -1.065 175.129 176.600 -0.677 0.000 0.936 254 K CA -0.380 55.698 56.287 -0.349 0.000 0.809 254 K CB 1.503 33.884 32.500 -0.198 0.000 1.131 254 K HN -0.130 nan 8.250 nan 0.000 0.427 255 F N 1.414 121.344 119.950 -0.033 0.000 2.629 255 F HA 0.553 5.092 4.527 0.019 0.000 0.316 255 F C -0.229 175.563 175.800 -0.014 0.000 1.081 255 F CA -0.976 57.012 58.000 -0.019 0.000 0.954 255 F CB 1.468 40.452 39.000 -0.027 0.000 1.337 255 F HN 0.176 nan 8.300 nan 0.000 0.474 256 I N 3.330 124.023 120.570 0.204 0.000 2.466 256 I HA 0.338 4.517 4.170 0.015 0.000 0.289 256 I C -1.012 175.182 176.117 0.129 0.000 1.026 256 I CA -0.774 60.595 61.300 0.114 0.000 1.078 256 I CB 1.673 39.717 38.000 0.074 0.000 1.249 256 I HN 0.260 nan 8.210 nan 0.000 0.429 257 I N 5.376 125.978 120.570 0.055 0.000 2.371 257 I HA 0.242 4.421 4.170 0.015 0.000 0.290 257 I C 0.204 176.378 176.117 0.095 0.000 1.028 257 I CA 0.069 61.382 61.300 0.022 0.000 1.345 257 I CB 0.925 38.782 38.000 -0.239 0.000 1.407 257 I HN 0.677 nan 8.210 nan 0.000 0.501 258 E N 4.685 125.033 120.200 0.246 0.000 2.216 258 E HA 0.321 4.681 4.350 0.015 0.000 0.260 258 E C -0.741 176.104 176.600 0.409 0.000 0.880 258 E CA -0.437 56.120 56.400 0.263 0.000 0.765 258 E CB 1.331 31.164 29.700 0.222 0.000 1.174 258 E HN 0.600 nan 8.360 nan 0.000 0.417 259 S N 2.684 118.563 115.700 0.298 0.000 2.549 259 S HA -0.094 4.385 4.470 0.015 0.000 0.278 259 S C 0.478 175.320 174.600 0.403 0.000 1.344 259 S CA 0.027 58.422 58.200 0.324 0.000 1.025 259 S CB 0.688 64.010 63.200 0.203 0.000 0.851 259 S HN 0.648 nan 8.310 nan 0.000 0.530 260 E N 0.000 120.415 120.200 0.358 0.000 2.725 260 E HA 0.000 4.359 4.350 0.015 0.000 0.291 260 E CA 0.000 56.611 56.400 0.351 0.000 0.976 260 E CB 0.000 29.832 29.700 0.220 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440