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 2vjw_1_A DATA FIRST_RESID 232 DATA SEQUENCE DPATVFRLVA AEALTLTGAD GTLVAVPADX XXXAAEELVI VEVAGAVPAE DATA SEQUENCE VEASAIPVQD NAIGQAFRDR APRRLDVLDG PGLGGPALVL PLRATDTVAG DATA SEQUENCE VLVAVQGSGA RPFTAEQLEX XTGFADQAAV AWQLASSQRR XS 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 232 D HA 0.000 nan 4.640 nan 0.000 0.175 232 D C 0.000 176.284 176.300 -0.027 0.000 2.045 232 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 232 D CB 0.000 40.809 40.800 0.015 0.000 0.688 233 P HA -0.124 nan 4.420 nan 0.000 0.217 233 P C 1.205 178.461 177.300 -0.072 0.000 1.148 233 P CA 1.789 64.819 63.100 -0.117 0.000 0.834 233 P CB 0.266 31.847 31.700 -0.198 0.000 0.783 234 A N -1.215 121.643 122.820 0.064 0.000 2.024 234 A HA -0.199 4.122 4.320 0.002 0.000 0.220 234 A C 2.253 179.906 177.584 0.114 0.000 1.164 234 A CA 2.178 54.332 52.037 0.195 0.000 0.643 234 A CB -1.797 17.355 19.000 0.254 0.000 0.806 234 A HN 0.162 nan 8.150 nan 0.000 0.451 235 T N -0.209 114.368 114.554 0.039 0.000 2.759 235 T HA -0.138 4.213 4.350 0.002 0.000 0.269 235 T C 1.842 176.545 174.700 0.006 0.000 1.042 235 T CA 1.546 63.666 62.100 0.033 0.000 1.140 235 T CB -0.435 68.442 68.868 0.014 0.000 0.864 235 T HN 0.215 nan 8.240 nan 0.000 0.455 236 V N 0.987 120.846 119.914 -0.091 0.000 2.324 236 V HA -0.180 3.941 4.120 0.002 0.000 0.250 236 V C 2.100 178.163 176.094 -0.052 0.000 1.060 236 V CA 1.683 63.911 62.300 -0.120 0.000 1.042 236 V CB -0.837 30.862 31.823 -0.208 0.000 0.650 236 V HN 0.430 nan 8.190 nan 0.000 0.450 237 F N 0.259 120.263 119.950 0.090 0.000 2.216 237 F HA -0.084 4.445 4.527 0.003 0.000 0.300 237 F C 2.510 178.341 175.800 0.051 0.000 1.085 237 F CA 1.607 59.635 58.000 0.046 0.000 1.326 237 F CB -0.727 38.283 39.000 0.018 0.000 1.027 237 F HN 0.027 nan 8.300 nan 0.000 0.497 238 R N 0.688 121.319 120.500 0.218 0.000 2.075 238 R HA -0.106 4.235 4.340 0.002 0.000 0.232 238 R C 2.030 178.405 176.300 0.125 0.000 1.126 238 R CA 1.215 57.401 56.100 0.144 0.000 0.963 238 R CB -0.359 30.005 30.300 0.106 0.000 0.858 238 R HN 0.294 nan 8.270 nan 0.000 0.435 239 L N -0.060 121.232 121.223 0.115 0.000 2.141 239 L HA -0.101 4.240 4.340 0.002 0.000 0.209 239 L C 2.334 179.314 176.870 0.183 0.000 1.094 239 L CA 0.590 55.500 54.840 0.116 0.000 0.763 239 L CB -0.356 41.755 42.059 0.086 0.000 0.908 239 L HN 0.052 nan 8.230 nan 0.000 0.437 240 V N 0.445 120.484 119.914 0.208 0.000 2.295 240 V HA -0.279 3.842 4.120 0.002 0.000 0.246 240 V C 2.859 179.139 176.094 0.310 0.000 1.049 240 V CA 1.865 64.359 62.300 0.323 0.000 1.024 240 V CB -0.916 31.046 31.823 0.231 0.000 0.648 240 V HN 0.468 nan 8.190 nan 0.000 0.447 241 A N 0.024 122.963 122.820 0.200 0.000 1.908 241 A HA -0.180 4.141 4.320 0.002 0.000 0.218 241 A C 2.410 180.047 177.584 0.089 0.000 1.181 241 A CA 2.414 54.527 52.037 0.127 0.000 0.627 241 A CB -0.829 18.228 19.000 0.096 0.000 0.818 241 A HN 0.586 nan 8.150 nan 0.000 0.445 242 A N -0.652 122.224 122.820 0.093 0.000 1.873 242 A HA -0.109 4.213 4.320 0.002 0.000 0.215 242 A C 1.965 179.568 177.584 0.032 0.000 1.186 242 A CA 1.601 53.672 52.037 0.058 0.000 0.616 242 A CB -0.421 18.615 19.000 0.061 0.000 0.823 242 A HN 0.445 nan 8.150 nan 0.000 0.442 243 E N 0.072 120.310 120.200 0.063 0.000 2.106 243 E HA -0.104 4.247 4.350 0.002 0.000 0.192 243 E C 2.315 178.762 176.600 -0.255 0.000 0.984 243 E CA 1.166 57.551 56.400 -0.025 0.000 0.806 243 E CB -0.616 29.162 29.700 0.129 0.000 0.750 243 E HN 0.561 nan 8.360 nan 0.000 0.458 244 A N 1.289 123.960 122.820 -0.249 0.000 1.933 244 A HA -0.165 4.156 4.320 0.002 0.000 0.218 244 A C 2.264 179.750 177.584 -0.164 0.000 1.175 244 A CA 1.241 53.081 52.037 -0.328 0.000 0.628 244 A CB -0.587 18.364 19.000 -0.083 0.000 0.814 244 A HN 0.235 nan 8.150 nan 0.000 0.444 245 L N -0.293 120.888 121.223 -0.071 0.000 2.046 245 L HA -0.114 4.227 4.340 0.002 0.000 0.208 245 L C 2.528 179.373 176.870 -0.041 0.000 1.077 245 L CA 2.748 57.570 54.840 -0.030 0.000 0.747 245 L CB -0.905 41.153 42.059 -0.002 0.000 0.896 245 L HN 0.382 nan 8.230 nan 0.000 0.432 246 T N -0.143 114.375 114.554 -0.059 0.000 2.674 246 T HA -0.182 4.169 4.350 0.002 0.000 0.265 246 T C 1.940 176.596 174.700 -0.073 0.000 1.039 246 T CA 1.925 63.992 62.100 -0.053 0.000 1.150 246 T CB -0.390 68.450 68.868 -0.047 0.000 0.864 246 T HN 0.288 nan 8.240 nan 0.000 0.427 247 L N 1.147 122.284 121.223 -0.143 0.000 2.141 247 L HA -0.081 4.260 4.340 0.002 0.000 0.209 247 L C 2.966 179.786 176.870 -0.084 0.000 1.094 247 L CA 1.562 56.311 54.840 -0.152 0.000 0.763 247 L CB -0.910 40.965 42.059 -0.307 0.000 0.908 247 L HN 0.476 nan 8.230 nan 0.000 0.437 248 T N -4.430 110.087 114.554 -0.061 0.000 3.044 248 T HA 0.139 4.490 4.350 0.002 0.000 0.255 248 T C 1.577 176.328 174.700 0.085 0.000 1.073 248 T CA 0.482 62.611 62.100 0.049 0.000 1.125 248 T CB 0.182 69.099 68.868 0.082 0.000 0.908 248 T HN 0.391 nan 8.240 nan 0.000 0.480 249 G N 1.991 110.812 108.800 0.034 0.000 2.233 249 G HA2 -0.077 3.884 3.960 0.002 0.000 0.270 249 G HA3 -0.077 3.884 3.960 0.002 0.000 0.270 249 G C 0.349 175.280 174.900 0.052 0.000 1.011 249 G CA 0.210 45.328 45.100 0.030 0.000 0.762 249 G HN 1.179 nan 8.290 nan 0.000 0.511 250 A N -0.564 122.317 122.820 0.102 0.000 2.386 250 A HA 0.529 4.850 4.320 0.002 0.000 0.246 250 A C 1.425 179.050 177.584 0.067 0.000 1.089 250 A CA 0.748 52.866 52.037 0.134 0.000 0.790 250 A CB 0.339 19.492 19.000 0.254 0.000 1.042 250 A HN 0.181 nan 8.150 nan 0.000 0.497 251 D N 0.114 120.547 120.400 0.055 0.000 2.123 251 D HA 0.078 4.719 4.640 0.002 0.000 0.196 251 D C 0.971 177.292 176.300 0.034 0.000 0.992 251 D CA 2.181 56.200 54.000 0.032 0.000 0.833 251 D CB -0.128 40.686 40.800 0.023 0.000 0.954 251 D HN 0.744 nan 8.370 nan 0.000 0.455 252 G N -1.676 107.152 108.800 0.047 0.000 2.684 252 G HA2 0.568 4.529 3.960 0.002 0.000 0.290 252 G HA3 0.568 4.529 3.960 0.002 0.000 0.290 252 G C -1.117 173.805 174.900 0.037 0.000 1.425 252 G CA -0.318 44.803 45.100 0.035 0.000 0.822 252 G HN 0.123 nan 8.290 nan 0.000 0.482 253 T N -2.249 112.319 114.554 0.025 0.000 2.864 253 T HA 0.803 5.154 4.350 0.002 0.000 0.299 253 T C -0.905 173.803 174.700 0.013 0.000 1.166 253 T CA -0.722 61.389 62.100 0.019 0.000 1.007 253 T CB 1.756 70.637 68.868 0.021 0.000 1.219 253 T HN 1.667 nan 8.240 nan 0.000 0.506 254 L N -1.263 119.962 121.223 0.003 0.000 2.540 254 L HA 0.955 5.296 4.340 0.002 0.000 0.256 254 L C -1.648 175.205 176.870 -0.029 0.000 1.001 254 L CA -1.184 53.649 54.840 -0.012 0.000 0.843 254 L CB 1.687 43.730 42.059 -0.026 0.000 1.436 254 L HN 0.567 nan 8.230 nan 0.000 0.410 255 V N 0.961 120.840 119.914 -0.058 0.000 2.487 255 V HA 0.933 5.054 4.120 0.002 0.000 0.298 255 V C 0.084 176.048 176.094 -0.216 0.000 1.028 255 V CA -0.139 62.083 62.300 -0.130 0.000 0.860 255 V CB 1.401 33.148 31.823 -0.125 0.000 0.991 255 V HN 1.158 nan 8.190 nan 0.000 0.427 256 A N 4.400 127.073 122.820 -0.246 0.000 2.330 256 A HA 0.935 5.256 4.320 0.002 0.000 0.327 256 A C -0.992 176.358 177.584 -0.389 0.000 1.155 256 A CA -0.598 51.273 52.037 -0.277 0.000 0.803 256 A CB 1.758 20.630 19.000 -0.213 0.000 1.208 256 A HN 0.697 nan 8.150 nan 0.000 0.477 257 V N 3.859 123.525 119.914 -0.413 0.000 2.841 257 V HA 0.513 4.634 4.120 0.002 0.000 0.310 257 V C -2.441 173.444 176.094 -0.348 0.000 1.090 257 V CA -1.647 60.377 62.300 -0.460 0.000 0.930 257 V CB 2.709 34.167 31.823 -0.608 0.000 1.014 257 V HN 0.864 nan 8.190 nan 0.000 0.425 258 P HA 0.170 nan 4.420 nan 0.000 0.271 258 P C 0.416 177.654 177.300 -0.104 0.000 1.216 258 P CA 0.072 63.028 63.100 -0.241 0.000 0.771 258 P CB 1.327 32.944 31.700 -0.138 0.000 0.864 259 A N 3.262 126.031 122.820 -0.084 0.000 1.865 259 A HA -0.156 4.165 4.320 0.002 0.000 0.217 259 A C 0.486 178.080 177.584 0.018 0.000 1.191 259 A CA 1.679 53.697 52.037 -0.031 0.000 0.623 259 A CB -1.209 17.772 19.000 -0.032 0.000 0.826 259 A HN 0.634 nan 8.150 nan 0.000 0.444 266 A N 1.677 124.588 122.820 0.153 0.000 2.312 266 A HA 0.747 5.068 4.320 0.002 0.000 0.328 266 A C 0.625 178.240 177.584 0.052 0.000 1.158 266 A CA 0.204 52.293 52.037 0.086 0.000 0.821 266 A CB 0.573 19.603 19.000 0.049 0.000 1.170 266 A HN 1.181 nan 8.150 nan 0.000 0.490 267 E N 0.728 120.930 120.200 0.003 0.000 2.489 267 E HA 0.208 4.559 4.350 0.002 0.000 0.204 267 E C -0.231 176.340 176.600 -0.049 0.000 1.006 267 E CA 0.178 56.573 56.400 -0.009 0.000 0.936 267 E CB 0.440 30.139 29.700 -0.002 0.000 1.002 267 E HN 0.687 nan 8.360 nan 0.000 0.488 268 E N 0.884 121.030 120.200 -0.089 0.000 2.356 268 E HA 0.463 4.814 4.350 0.002 0.000 0.275 268 E C -1.209 175.258 176.600 -0.221 0.000 0.904 268 E CA -0.677 55.646 56.400 -0.127 0.000 0.757 268 E CB 2.395 32.041 29.700 -0.091 0.000 1.232 268 E HN 0.053 nan 8.360 nan 0.000 0.442 269 L N 1.329 122.399 121.223 -0.256 0.000 2.334 269 L HA 0.668 5.009 4.340 0.002 0.000 0.270 269 L C -0.642 176.104 176.870 -0.208 0.000 1.018 269 L CA -1.194 53.458 54.840 -0.314 0.000 0.811 269 L CB 1.652 43.471 42.059 -0.400 0.000 1.271 269 L HN 0.218 nan 8.230 nan 0.000 0.443 270 V N 2.176 121.968 119.914 -0.203 0.000 2.540 270 V HA 0.368 4.489 4.120 0.002 0.000 0.302 270 V C 0.071 176.070 176.094 -0.160 0.000 1.035 270 V CA -0.526 61.686 62.300 -0.147 0.000 0.873 270 V CB 2.034 33.789 31.823 -0.114 0.000 0.992 270 V HN 0.485 nan 8.190 nan 0.000 0.428 271 I N 5.132 125.629 120.570 -0.122 0.000 2.483 271 I HA 0.038 4.209 4.170 0.002 0.000 0.291 271 I C 1.223 177.284 176.117 -0.093 0.000 1.112 271 I CA 0.210 61.443 61.300 -0.112 0.000 1.350 271 I CB 1.045 38.998 38.000 -0.078 0.000 1.419 271 I HN 0.673 nan 8.210 nan 0.000 0.523 272 V N 1.924 121.768 119.914 -0.117 0.000 3.307 272 V HA 0.293 4.414 4.120 0.002 0.000 0.253 272 V C 0.566 176.650 176.094 -0.016 0.000 1.149 272 V CA 0.723 62.984 62.300 -0.065 0.000 1.112 272 V CB -0.207 31.571 31.823 -0.074 0.000 0.777 272 V HN 0.612 nan 8.190 nan 0.000 0.464 273 E N -0.170 120.015 120.200 -0.026 0.000 2.331 273 E HA 0.736 5.087 4.350 0.002 0.000 0.275 273 E C -1.629 174.975 176.600 0.006 0.000 0.895 273 E CA -0.332 56.078 56.400 0.018 0.000 0.753 273 E CB 3.049 32.789 29.700 0.067 0.000 1.216 273 E HN 0.071 nan 8.360 nan 0.000 0.434 274 V N 0.548 120.472 119.914 0.017 0.000 2.925 274 V HA 0.893 5.014 4.120 0.002 0.000 0.311 274 V C -0.992 175.115 176.094 0.022 0.000 1.104 274 V CA -0.557 61.750 62.300 0.012 0.000 0.954 274 V CB 2.093 33.918 31.823 0.003 0.000 1.022 274 V HN 0.847 nan 8.190 nan 0.000 0.427 275 A N 2.353 125.186 122.820 0.021 0.000 2.594 275 A HA 0.980 5.301 4.320 0.002 0.000 0.291 275 A C 0.312 177.907 177.584 0.019 0.000 1.105 275 A CA 0.197 52.247 52.037 0.023 0.000 0.694 275 A CB 1.426 20.443 19.000 0.029 0.000 1.291 275 A HN 2.378 nan 8.150 nan 0.000 0.410 276 G N 0.101 108.911 108.800 0.017 0.000 2.550 276 G HA2 0.142 4.103 3.960 0.002 0.000 0.277 276 G HA3 0.142 4.103 3.960 0.002 0.000 0.277 276 G C 1.260 176.168 174.900 0.013 0.000 1.190 276 G CA 1.359 46.468 45.100 0.015 0.000 0.971 276 G HN 2.311 nan 8.290 nan 0.000 0.559 277 A N -0.613 122.216 122.820 0.014 0.000 2.209 277 A HA 0.486 4.807 4.320 0.002 0.000 0.212 277 A C 1.349 178.939 177.584 0.010 0.000 1.158 277 A CA 1.670 53.714 52.037 0.011 0.000 0.742 277 A CB -0.229 18.777 19.000 0.011 0.000 0.790 277 A HN 1.542 nan 8.150 nan 0.000 0.472 278 V N 2.207 122.128 119.914 0.011 0.000 2.446 278 V HA 0.135 4.256 4.120 0.002 0.000 0.276 278 V C -2.260 173.837 176.094 0.005 0.000 1.030 278 V CA -1.326 60.978 62.300 0.007 0.000 1.033 278 V CB 0.436 32.263 31.823 0.006 0.000 0.993 278 V HN 0.232 nan 8.190 nan 0.000 0.477 279 P HA 0.074 nan 4.420 nan 0.000 0.265 279 P C 0.781 178.082 177.300 0.001 0.000 1.193 279 P CA 0.187 63.288 63.100 0.002 0.000 0.765 279 P CB 0.774 32.474 31.700 -0.000 0.000 0.823 280 A N 3.903 126.725 122.820 0.003 0.000 1.958 280 A HA -0.273 4.048 4.320 0.002 0.000 0.221 280 A C 1.783 179.367 177.584 0.001 0.000 1.178 280 A CA 1.873 53.912 52.037 0.004 0.000 0.642 280 A CB -1.039 17.965 19.000 0.006 0.000 0.816 280 A HN 0.549 nan 8.150 nan 0.000 0.453 281 E N -0.608 119.592 120.200 -0.001 0.000 2.338 281 E HA -0.034 4.317 4.350 0.002 0.000 0.197 281 E C 1.653 178.249 176.600 -0.007 0.000 1.007 281 E CA 0.777 57.175 56.400 -0.003 0.000 0.849 281 E CB -0.279 29.419 29.700 -0.003 0.000 0.774 281 E HN 0.396 nan 8.360 nan 0.000 0.506 282 V N 0.860 120.769 119.914 -0.008 0.000 2.871 282 V HA -0.111 4.010 4.120 0.002 0.000 0.256 282 V C 1.050 177.132 176.094 -0.019 0.000 1.082 282 V CA 0.573 62.864 62.300 -0.014 0.000 1.105 282 V CB -0.386 31.429 31.823 -0.013 0.000 0.713 282 V HN 0.266 nan 8.190 nan 0.000 0.473 283 E N -0.207 119.985 120.200 -0.014 0.000 2.452 283 E HA 0.222 4.573 4.350 0.002 0.000 0.261 283 E C 1.077 177.665 176.600 -0.020 0.000 0.987 283 E CA 0.645 57.035 56.400 -0.017 0.000 0.926 283 E CB 0.349 30.046 29.700 -0.006 0.000 0.934 283 E HN 0.399 nan 8.360 nan 0.000 0.452 284 A N 2.708 125.510 122.820 -0.029 0.000 3.383 284 A HA -0.223 4.098 4.320 0.002 0.000 0.264 284 A C 0.736 178.297 177.584 -0.038 0.000 1.154 284 A CA 1.057 53.075 52.037 -0.031 0.000 1.179 284 A CB -2.106 16.883 19.000 -0.019 0.000 1.133 284 A HN 0.623 nan 8.150 nan 0.000 0.933 285 S N 0.078 115.754 115.700 -0.040 0.000 2.552 285 S HA 0.502 4.973 4.470 0.002 0.000 0.289 285 S C 0.443 175.008 174.600 -0.058 0.000 1.304 285 S CA 0.640 58.814 58.200 -0.043 0.000 1.063 285 S CB 0.648 63.824 63.200 -0.040 0.000 0.848 285 S HN 2.038 nan 8.310 nan 0.000 0.499 286 A N 5.642 128.430 122.820 -0.054 0.000 2.289 286 A HA 0.642 4.963 4.320 0.002 0.000 0.298 286 A C -0.120 177.423 177.584 -0.068 0.000 1.208 286 A CA -0.712 51.285 52.037 -0.066 0.000 0.845 286 A CB 0.071 19.038 19.000 -0.055 0.000 1.125 286 A HN 0.890 nan 8.150 nan 0.000 0.517 287 I N 4.180 124.696 120.570 -0.090 0.000 2.378 287 I HA 0.313 4.484 4.170 0.002 0.000 0.291 287 I C -2.299 173.763 176.117 -0.091 0.000 0.992 287 I CA -2.334 58.914 61.300 -0.087 0.000 1.154 287 I CB 2.327 40.264 38.000 -0.106 0.000 1.315 287 I HN 0.416 nan 8.210 nan 0.000 0.448 288 P HA 0.066 nan 4.420 nan 0.000 0.271 288 P C 0.793 178.059 177.300 -0.056 0.000 1.218 288 P CA -0.224 62.844 63.100 -0.053 0.000 0.780 288 P CB 1.015 32.697 31.700 -0.031 0.000 0.901 289 V N 0.622 120.508 119.914 -0.047 0.000 2.548 289 V HA -0.128 3.993 4.120 0.002 0.000 0.249 289 V C 1.176 177.285 176.094 0.024 0.000 1.055 289 V CA 1.631 63.925 62.300 -0.011 0.000 1.065 289 V CB -0.689 31.151 31.823 0.028 0.000 0.681 289 V HN 0.556 nan 8.190 nan 0.000 0.462 290 Q N -0.123 119.684 119.800 0.012 0.000 2.227 290 Q HA 0.231 4.572 4.340 0.002 0.000 0.245 290 Q C 0.044 176.048 176.000 0.007 0.000 0.926 290 Q CA -0.228 55.584 55.803 0.015 0.000 0.895 290 Q CB 0.944 29.690 28.738 0.012 0.000 1.230 290 Q HN 0.386 nan 8.270 nan 0.000 0.450 291 D N 0.357 120.763 120.400 0.009 0.000 2.981 291 D HA -0.191 4.450 4.640 0.002 0.000 0.223 291 D C -0.618 175.684 176.300 0.003 0.000 1.151 291 D CA 1.359 55.362 54.000 0.005 0.000 0.827 291 D CB -1.481 39.320 40.800 0.002 0.000 1.101 291 D HN 0.839 nan 8.370 nan 0.000 0.426 292 N N -2.981 115.721 118.700 0.004 0.000 2.710 292 N HA 0.606 5.347 4.740 0.002 0.000 0.257 292 N C 0.576 176.090 175.510 0.006 0.000 1.327 292 N CA -0.330 52.721 53.050 0.002 0.000 0.861 292 N CB 0.856 39.339 38.487 -0.006 0.000 1.532 292 N HN -0.178 nan 8.380 nan 0.000 0.499 293 A N 0.615 123.438 122.820 0.005 0.000 1.972 293 A HA 0.002 4.323 4.320 0.002 0.000 0.219 293 A C 1.613 179.203 177.584 0.010 0.000 1.169 293 A CA 1.069 53.111 52.037 0.009 0.000 0.635 293 A CB -1.003 18.002 19.000 0.008 0.000 0.810 293 A HN 0.689 nan 8.150 nan 0.000 0.446 294 I N -0.600 119.970 120.570 0.001 0.000 2.233 294 I HA -0.132 4.039 4.170 0.002 0.000 0.243 294 I C 2.726 178.856 176.117 0.020 0.000 1.093 294 I CA 1.116 62.414 61.300 -0.004 0.000 1.380 294 I CB -0.745 37.236 38.000 -0.031 0.000 1.067 294 I HN 0.363 nan 8.210 nan 0.000 0.413 295 G N -0.001 108.806 108.800 0.012 0.000 2.422 295 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 295 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 295 G C 1.578 176.545 174.900 0.112 0.000 1.146 295 G CA 0.605 45.735 45.100 0.051 0.000 0.769 295 G HN 0.415 nan 8.290 nan 0.000 0.547 296 Q N 0.227 120.064 119.800 0.063 0.000 2.061 296 Q HA -0.068 4.273 4.340 0.002 0.000 0.204 296 Q C 2.772 178.805 176.000 0.054 0.000 0.984 296 Q CA 1.684 57.518 55.803 0.051 0.000 0.846 296 Q CB -0.338 28.416 28.738 0.027 0.000 0.902 296 Q HN 0.398 nan 8.270 nan 0.000 0.421 297 A N 0.212 123.066 122.820 0.056 0.000 1.933 297 A HA -0.181 4.140 4.320 0.002 0.000 0.218 297 A C 1.821 179.443 177.584 0.063 0.000 1.175 297 A CA 1.194 53.256 52.037 0.041 0.000 0.628 297 A CB -0.953 18.067 19.000 0.033 0.000 0.814 297 A HN 0.639 nan 8.150 nan 0.000 0.444 298 F N 0.597 120.519 119.950 -0.048 0.000 2.202 298 F HA -0.164 4.362 4.527 -0.002 0.000 0.301 298 F C 2.279 178.054 175.800 -0.041 0.000 1.082 298 F CA 1.869 59.836 58.000 -0.056 0.000 1.313 298 F CB -0.107 38.855 39.000 -0.064 0.000 1.024 298 F HN 0.138 nan 8.300 nan 0.000 0.495 299 R N -0.188 120.270 120.500 -0.070 0.000 2.075 299 R HA -0.041 4.300 4.340 0.002 0.000 0.220 299 R C 1.628 177.854 176.300 -0.123 0.000 1.118 299 R CA 1.323 57.339 56.100 -0.139 0.000 0.986 299 R CB -0.441 29.854 30.300 -0.007 0.000 0.884 299 R HN 0.384 nan 8.270 nan 0.000 0.439 300 D N -0.309 120.052 120.400 -0.064 0.000 2.349 300 D HA -0.018 4.623 4.640 0.002 0.000 0.214 300 D C 0.068 176.335 176.300 -0.054 0.000 1.063 300 D CA -0.122 53.848 54.000 -0.051 0.000 0.847 300 D CB 0.028 40.814 40.800 -0.024 0.000 0.933 300 D HN -0.016 nan 8.370 nan 0.000 0.513 301 R N -1.060 119.398 120.500 -0.069 0.000 3.758 301 R HA -0.172 4.169 4.340 0.002 0.000 0.299 301 R C -0.387 175.893 176.300 -0.034 0.000 1.182 301 R CA 0.799 56.862 56.100 -0.062 0.000 0.809 301 R CB -2.303 27.953 30.300 -0.074 0.000 1.249 301 R HN 0.366 nan 8.270 nan 0.000 0.497 302 A N 1.053 123.860 122.820 -0.023 0.000 2.253 302 A HA 0.554 4.875 4.320 0.002 0.000 0.316 302 A C -2.104 175.474 177.584 -0.010 0.000 1.327 302 A CA -1.539 50.490 52.037 -0.014 0.000 0.917 302 A CB 0.598 19.592 19.000 -0.010 0.000 1.162 302 A HN -0.118 nan 8.150 nan 0.000 0.535 303 P HA 0.309 nan 4.420 nan 0.000 0.267 303 P C -0.324 176.969 177.300 -0.011 0.000 1.200 303 P CA 0.057 63.150 63.100 -0.012 0.000 0.772 303 P CB 0.443 32.138 31.700 -0.010 0.000 0.855 304 R N 1.586 122.075 120.500 -0.018 0.000 2.584 304 R HA 0.372 4.713 4.340 0.002 0.000 0.276 304 R C -0.681 175.608 176.300 -0.018 0.000 1.046 304 R CA -0.882 55.212 56.100 -0.010 0.000 0.906 304 R CB 1.448 31.746 30.300 -0.003 0.000 1.215 304 R HN 0.481 nan 8.270 nan 0.000 0.449 305 R N 4.342 124.845 120.500 0.006 0.000 2.407 305 R HA 0.549 4.890 4.340 0.002 0.000 0.303 305 R C -1.045 175.292 176.300 0.062 0.000 0.981 305 R CA -0.746 55.376 56.100 0.037 0.000 0.905 305 R CB 1.154 31.504 30.300 0.083 0.000 1.099 305 R HN 0.293 nan 8.270 nan 0.000 0.459 306 L N 2.005 123.283 121.223 0.092 0.000 2.381 306 L HA 0.284 4.625 4.340 0.002 0.000 0.268 306 L C 0.303 177.233 176.870 0.099 0.000 0.997 306 L CA -0.888 53.998 54.840 0.077 0.000 0.818 306 L CB 2.317 44.410 42.059 0.057 0.000 1.310 306 L HN 0.686 nan 8.230 nan 0.000 0.416 307 D N 0.812 121.250 120.400 0.064 0.000 2.144 307 D HA 0.001 4.642 4.640 0.002 0.000 0.200 307 D C 0.131 176.456 176.300 0.042 0.000 0.978 307 D CA 1.405 55.434 54.000 0.048 0.000 0.833 307 D CB 0.566 41.382 40.800 0.027 0.000 0.961 307 D HN 0.107 nan 8.370 nan 0.000 0.470 308 V N 1.062 121.000 119.914 0.040 0.000 2.733 308 V HA 0.361 4.482 4.120 0.002 0.000 0.306 308 V C -1.022 175.092 176.094 0.034 0.000 1.084 308 V CA -0.913 61.406 62.300 0.032 0.000 0.905 308 V CB 2.756 34.591 31.823 0.019 0.000 1.010 308 V HN -0.096 nan 8.190 nan 0.000 0.424 309 L N 4.077 125.321 121.223 0.035 0.000 2.441 309 L HA 0.692 5.033 4.340 0.002 0.000 0.270 309 L C -0.433 176.449 176.870 0.020 0.000 0.973 309 L CA 0.173 55.030 54.840 0.027 0.000 0.842 309 L CB 1.613 43.692 42.059 0.033 0.000 1.239 309 L HN 0.603 nan 8.230 nan 0.000 0.406 310 D N 2.658 123.065 120.400 0.012 0.000 2.478 310 D HA 0.330 4.971 4.640 0.002 0.000 0.269 310 D C 0.144 176.446 176.300 0.003 0.000 1.232 310 D CA 0.174 54.178 54.000 0.007 0.000 1.059 310 D CB 0.806 41.609 40.800 0.004 0.000 1.104 310 D HN 0.775 nan 8.370 nan 0.000 0.566 311 G N 0.990 109.790 108.800 -0.000 0.000 2.163 311 G HA2 0.012 3.973 3.960 0.002 0.000 0.239 311 G HA3 0.012 3.973 3.960 0.002 0.000 0.239 311 G C -1.332 173.563 174.900 -0.009 0.000 1.148 311 G CA -0.590 44.507 45.100 -0.005 0.000 0.880 311 G HN 0.324 nan 8.290 nan 0.000 0.466 312 P HA 0.092 nan 4.420 nan 0.000 0.249 312 P C 1.269 178.567 177.300 -0.003 0.000 1.241 312 P CA 0.343 63.435 63.100 -0.012 0.000 0.781 312 P CB 0.177 31.863 31.700 -0.022 0.000 1.088 313 G N 0.496 109.297 108.800 0.002 0.000 2.647 313 G HA2 0.204 4.165 3.960 0.002 0.000 0.271 313 G HA3 0.204 4.165 3.960 0.002 0.000 0.271 313 G C 0.404 175.313 174.900 0.014 0.000 1.300 313 G CA -0.365 44.744 45.100 0.014 0.000 0.997 313 G HN 0.179 nan 8.290 nan 0.000 0.533 314 L N -0.038 121.198 121.223 0.022 0.000 3.016 314 L HA 0.347 4.689 4.340 0.002 0.000 0.267 314 L C 1.661 178.539 176.870 0.014 0.000 1.182 314 L CA 0.519 55.368 54.840 0.016 0.000 0.997 314 L CB 0.618 42.688 42.059 0.018 0.000 1.354 314 L HN 0.985 nan 8.230 nan 0.000 0.569 315 G N -0.265 108.545 108.800 0.016 0.000 2.218 315 G HA2 -0.187 3.774 3.960 0.002 0.000 0.216 315 G HA3 -0.187 3.774 3.960 0.002 0.000 0.216 315 G C 0.416 175.325 174.900 0.014 0.000 0.994 315 G CA -0.279 44.828 45.100 0.012 0.000 0.637 315 G HN 0.483 nan 8.290 nan 0.000 0.505 316 G N -0.114 108.699 108.800 0.021 0.000 3.107 316 G HA2 0.768 4.729 3.960 0.002 0.000 0.232 316 G HA3 0.768 4.729 3.960 0.002 0.000 0.232 316 G C -2.809 172.117 174.900 0.043 0.000 1.339 316 G CA -1.004 44.105 45.100 0.015 0.000 1.033 316 G HN 0.162 nan 8.290 nan 0.000 0.567 317 P HA 0.376 nan 4.420 nan 0.000 0.268 317 P C -0.500 176.976 177.300 0.294 0.000 1.208 317 P CA 0.324 63.496 63.100 0.120 0.000 0.777 317 P CB 1.037 32.731 31.700 -0.010 0.000 0.875 318 A N 2.179 125.205 122.820 0.344 0.000 2.572 318 A HA 0.690 5.011 4.320 0.002 0.000 0.295 318 A C -1.521 176.071 177.584 0.013 0.000 1.072 318 A CA -0.659 51.521 52.037 0.238 0.000 0.691 318 A CB 0.991 20.047 19.000 0.094 0.000 1.291 318 A HN 0.406 nan 8.150 nan 0.000 0.404 319 L N 1.573 122.602 121.223 -0.324 0.000 2.296 319 L HA 0.558 4.899 4.340 0.002 0.000 0.286 319 L C -0.904 175.865 176.870 -0.169 0.000 1.023 319 L CA -0.951 53.678 54.840 -0.352 0.000 0.812 319 L CB 1.774 43.457 42.059 -0.627 0.000 1.223 319 L HN 0.441 nan 8.230 nan 0.000 0.421 320 V N 5.736 125.593 119.914 -0.095 0.000 2.347 320 V HA 0.396 4.517 4.120 0.002 0.000 0.280 320 V C -0.095 175.975 176.094 -0.040 0.000 1.021 320 V CA -0.293 61.977 62.300 -0.050 0.000 0.847 320 V CB 1.535 33.344 31.823 -0.023 0.000 0.990 320 V HN 0.517 nan 8.190 nan 0.000 0.444 321 L N 8.050 129.257 121.223 -0.028 0.000 2.454 321 L HA 0.433 4.774 4.340 0.002 0.000 0.258 321 L C -2.416 174.454 176.870 0.001 0.000 1.025 321 L CA -1.554 53.280 54.840 -0.010 0.000 0.901 321 L CB 2.197 44.261 42.059 0.008 0.000 1.210 321 L HN 0.410 nan 8.230 nan 0.000 0.457 322 P HA 0.078 nan 4.420 nan 0.000 0.271 322 P C -0.658 176.636 177.300 -0.011 0.000 1.216 322 P CA -0.058 63.044 63.100 0.003 0.000 0.776 322 P CB 1.077 32.773 31.700 -0.007 0.000 0.881 323 L N 4.122 125.333 121.223 -0.021 0.000 2.288 323 L HA 0.344 4.685 4.340 0.002 0.000 0.283 323 L C 1.086 177.932 176.870 -0.040 0.000 1.072 323 L CA -0.174 54.645 54.840 -0.034 0.000 0.862 323 L CB -0.035 41.999 42.059 -0.042 0.000 1.245 323 L HN 0.171 nan 8.230 nan 0.000 0.432 324 R N 2.649 123.136 120.500 -0.023 0.000 2.204 324 R HA 0.625 4.966 4.340 0.002 0.000 0.341 324 R C 0.020 176.330 176.300 0.017 0.000 1.035 324 R CA -0.237 55.851 56.100 -0.019 0.000 0.887 324 R CB 1.385 31.670 30.300 -0.025 0.000 1.114 324 R HN 0.648 nan 8.270 nan 0.000 0.473 325 A N 2.006 124.856 122.820 0.050 0.000 2.263 325 A HA 0.445 4.766 4.320 0.002 0.000 0.318 325 A C -0.074 177.550 177.584 0.066 0.000 1.111 325 A CA -0.601 51.499 52.037 0.106 0.000 0.901 325 A CB 0.715 19.867 19.000 0.253 0.000 1.280 325 A HN 0.539 nan 8.150 nan 0.000 0.503 326 T N 1.943 116.538 114.554 0.069 0.000 2.784 326 T HA 0.259 4.610 4.350 0.002 0.000 0.291 326 T C -0.146 174.580 174.700 0.042 0.000 0.942 326 T CA 0.984 63.108 62.100 0.040 0.000 1.161 326 T CB -0.100 68.787 68.868 0.030 0.000 0.885 326 T HN 0.609 nan 8.240 nan 0.000 0.534 327 D N 0.403 120.814 120.400 0.017 0.000 3.059 327 D HA -0.153 4.488 4.640 0.002 0.000 0.213 327 D C 0.333 176.642 176.300 0.014 0.000 1.144 327 D CA 1.732 55.737 54.000 0.008 0.000 0.975 327 D CB -0.693 40.115 40.800 0.014 0.000 1.125 327 D HN 0.609 nan 8.370 nan 0.000 0.412 328 T N -0.946 113.628 114.554 0.032 0.000 2.894 328 T HA 0.487 4.838 4.350 0.002 0.000 0.309 328 T C -1.186 173.508 174.700 -0.010 0.000 1.208 328 T CA -0.559 61.559 62.100 0.031 0.000 1.016 328 T CB 2.165 71.120 68.868 0.145 0.000 1.192 328 T HN -0.175 nan 8.240 nan 0.000 0.491 329 V N 4.202 124.054 119.914 -0.104 0.000 2.370 329 V HA 0.576 4.697 4.120 0.002 0.000 0.283 329 V C 1.340 177.397 176.094 -0.063 0.000 1.023 329 V CA -0.065 62.161 62.300 -0.123 0.000 0.857 329 V CB 0.996 32.636 31.823 -0.306 0.000 0.985 329 V HN 1.120 nan 8.190 nan 0.000 0.443 330 A N 3.841 126.507 122.820 -0.256 0.000 1.968 330 A HA 0.515 4.836 4.320 0.002 0.000 0.217 330 A C 1.184 178.527 177.584 -0.400 0.000 1.169 330 A CA 1.400 53.014 52.037 -0.705 0.000 0.638 330 A CB -0.194 18.035 19.000 -1.284 0.000 0.812 330 A HN 1.352 nan 8.150 nan 0.000 0.446 331 G N -3.048 105.640 108.800 -0.186 0.000 2.336 331 G HA2 0.422 4.383 3.960 0.002 0.000 0.286 331 G HA3 0.422 4.383 3.960 0.002 0.000 0.286 331 G C -1.741 173.120 174.900 -0.066 0.000 1.269 331 G CA 0.074 45.058 45.100 -0.194 0.000 0.873 331 G HN 0.594 nan 8.290 nan 0.000 0.494 332 V N 0.687 120.531 119.914 -0.116 0.000 2.525 332 V HA 0.593 4.714 4.120 0.002 0.000 0.299 332 V C -0.491 175.560 176.094 -0.071 0.000 1.034 332 V CA -0.612 61.658 62.300 -0.050 0.000 0.863 332 V CB 1.329 33.139 31.823 -0.020 0.000 0.999 332 V HN 0.954 nan 8.190 nan 0.000 0.423 333 L N 6.938 128.145 121.223 -0.027 0.000 2.326 333 L HA 0.786 5.127 4.340 0.002 0.000 0.278 333 L C -0.537 176.324 176.870 -0.015 0.000 1.092 333 L CA 0.348 55.188 54.840 -0.000 0.000 0.810 333 L CB 1.526 43.627 42.059 0.071 0.000 1.153 333 L HN 0.452 nan 8.230 nan 0.000 0.439 334 V N 4.847 124.748 119.914 -0.022 0.000 2.525 334 V HA 0.774 4.895 4.120 0.002 0.000 0.299 334 V C -0.019 176.055 176.094 -0.034 0.000 1.034 334 V CA -0.475 61.803 62.300 -0.037 0.000 0.863 334 V CB 1.221 33.026 31.823 -0.030 0.000 0.999 334 V HN 1.028 nan 8.190 nan 0.000 0.423 335 A N 4.670 127.443 122.820 -0.078 0.000 2.276 335 A HA 0.894 5.215 4.320 0.002 0.000 0.316 335 A C -0.345 177.261 177.584 0.036 0.000 1.229 335 A CA -0.527 51.479 52.037 -0.052 0.000 0.851 335 A CB 1.259 20.164 19.000 -0.158 0.000 1.165 335 A HN 1.520 nan 8.150 nan 0.000 0.513 336 V N 0.517 120.499 119.914 0.112 0.000 2.735 336 V HA 0.727 4.848 4.120 0.002 0.000 0.310 336 V C -0.805 175.381 176.094 0.153 0.000 1.061 336 V CA -0.850 61.534 62.300 0.140 0.000 0.913 336 V CB 1.746 33.610 31.823 0.068 0.000 1.005 336 V HN 0.826 nan 8.190 nan 0.000 0.428 337 Q N 2.187 122.072 119.800 0.141 0.000 2.345 337 Q HA 0.591 4.932 4.340 0.002 0.000 0.268 337 Q C 0.304 176.319 176.000 0.025 0.000 1.054 337 Q CA -0.111 55.724 55.803 0.053 0.000 0.835 337 Q CB 2.345 31.064 28.738 -0.031 0.000 1.339 337 Q HN 1.162 nan 8.270 nan 0.000 0.447 338 G N 0.836 109.639 108.800 0.004 0.000 2.606 338 G HA2 0.233 4.194 3.960 0.002 0.000 0.252 338 G HA3 0.233 4.194 3.960 0.002 0.000 0.252 338 G C -0.240 174.653 174.900 -0.012 0.000 1.206 338 G CA -0.383 44.717 45.100 -0.001 0.000 0.861 338 G HN 0.507 nan 8.290 nan 0.000 0.561 339 S N -0.709 114.986 115.700 -0.009 0.000 2.558 339 S HA 0.392 4.863 4.470 0.002 0.000 0.288 339 S C 1.470 176.057 174.600 -0.022 0.000 1.318 339 S CA 0.708 58.901 58.200 -0.012 0.000 1.056 339 S CB 0.987 64.183 63.200 -0.008 0.000 0.853 339 S HN 2.041 nan 8.310 nan 0.000 0.505 340 G N 0.534 109.317 108.800 -0.027 0.000 2.176 340 G HA2 -0.098 3.863 3.960 0.002 0.000 0.253 340 G HA3 -0.098 3.863 3.960 0.002 0.000 0.253 340 G C 0.157 175.028 174.900 -0.049 0.000 0.979 340 G CA -0.099 44.981 45.100 -0.033 0.000 0.641 340 G HN 1.252 nan 8.290 nan 0.000 0.530 341 A N 0.383 123.164 122.820 -0.066 0.000 2.322 341 A HA 0.738 5.059 4.320 0.002 0.000 0.269 341 A C 0.975 178.482 177.584 -0.128 0.000 1.094 341 A CA 0.385 52.359 52.037 -0.104 0.000 0.807 341 A CB 0.213 19.132 19.000 -0.134 0.000 1.047 341 A HN 1.340 nan 8.150 nan 0.000 0.487 342 R N 1.438 121.849 120.500 -0.149 0.000 2.698 342 R HA 0.307 4.648 4.340 0.002 0.000 0.266 342 R C -2.611 173.553 176.300 -0.227 0.000 1.026 342 R CA -0.831 55.178 56.100 -0.151 0.000 1.102 342 R CB -0.650 29.571 30.300 -0.132 0.000 0.978 342 R HN 0.362 nan 8.270 nan 0.000 0.436 343 P HA 0.004 nan 4.420 nan 0.000 0.270 343 P C -0.809 176.382 177.300 -0.180 0.000 1.223 343 P CA -0.173 62.850 63.100 -0.128 0.000 0.785 343 P CB 0.287 31.973 31.700 -0.022 0.000 0.923 344 F N 0.015 119.964 119.950 -0.002 0.000 2.471 344 F HA 0.167 4.695 4.527 0.001 0.000 0.353 344 F C 1.701 177.501 175.800 -0.000 0.000 1.113 344 F CA 0.208 58.207 58.000 -0.002 0.000 1.262 344 F CB -0.073 38.927 39.000 -0.001 0.000 1.146 344 F HN 0.212 nan 8.300 nan 0.000 0.578 345 T N -0.256 114.408 114.554 0.185 0.000 2.828 345 T HA 0.450 4.801 4.350 0.002 0.000 0.290 345 T C 1.152 175.913 174.700 0.102 0.000 1.019 345 T CA -0.390 61.773 62.100 0.106 0.000 1.031 345 T CB 1.377 70.287 68.868 0.070 0.000 1.001 345 T HN 0.687 nan 8.240 nan 0.000 0.531 346 A N 1.306 124.165 122.820 0.065 0.000 1.940 346 A HA -0.112 4.209 4.320 0.002 0.000 0.219 346 A C 2.306 179.916 177.584 0.043 0.000 1.176 346 A CA 1.428 53.494 52.037 0.048 0.000 0.631 346 A CB -0.744 18.277 19.000 0.035 0.000 0.814 346 A HN 0.934 nan 8.150 nan 0.000 0.446 347 E N 0.373 120.600 120.200 0.045 0.000 2.106 347 E HA -0.244 4.107 4.350 0.002 0.000 0.192 347 E C 1.895 178.522 176.600 0.045 0.000 0.984 347 E CA 1.408 57.832 56.400 0.040 0.000 0.806 347 E CB -0.723 28.998 29.700 0.035 0.000 0.750 347 E HN 0.814 nan 8.360 nan 0.000 0.458 348 Q N 0.190 120.030 119.800 0.068 0.000 2.079 348 Q HA -0.079 4.262 4.340 0.002 0.000 0.200 348 Q C 2.317 178.330 176.000 0.021 0.000 0.974 348 Q CA 0.883 56.730 55.803 0.073 0.000 0.840 348 Q CB -0.187 28.657 28.738 0.178 0.000 0.898 348 Q HN 0.145 nan 8.270 nan 0.000 0.430 349 L N 1.562 122.798 121.223 0.020 0.000 2.012 349 L HA -0.152 4.189 4.340 0.002 0.000 0.210 349 L C 1.259 178.131 176.870 0.003 0.000 1.073 349 L CA 1.661 56.493 54.840 -0.013 0.000 0.748 349 L CB -0.561 41.499 42.059 0.002 0.000 0.891 349 L HN 0.171 nan 8.230 nan 0.000 0.431 354 G N 1.208 110.051 108.800 0.071 0.000 2.446 354 G HA2 -0.169 3.792 3.960 0.002 0.000 0.217 354 G HA3 -0.169 3.792 3.960 0.002 0.000 0.217 354 G C 1.278 176.234 174.900 0.095 0.000 1.168 354 G CA 1.364 46.507 45.100 0.071 0.000 0.771 354 G HN 0.433 nan 8.290 nan 0.000 0.551 355 F N 2.489 122.441 119.950 0.004 0.000 2.095 355 F HA 0.028 4.556 4.527 0.001 0.000 0.298 355 F C 2.766 178.574 175.800 0.015 0.000 1.104 355 F CA 1.529 59.534 58.000 0.009 0.000 1.232 355 F CB -0.351 38.652 39.000 0.004 0.000 0.987 355 F HN 0.229 nan 8.300 nan 0.000 0.475 356 A N 0.107 122.925 122.820 -0.004 0.000 1.902 356 A HA -0.178 4.143 4.320 0.002 0.000 0.217 356 A C 1.984 179.497 177.584 -0.118 0.000 1.181 356 A CA 1.894 53.874 52.037 -0.095 0.000 0.623 356 A CB -1.049 17.970 19.000 0.033 0.000 0.818 356 A HN 0.464 nan 8.150 nan 0.000 0.443 357 D N -0.200 120.164 120.400 -0.060 0.000 2.092 357 D HA -0.187 4.454 4.640 0.002 0.000 0.193 357 D C 2.181 178.441 176.300 -0.068 0.000 0.994 357 D CA 1.757 55.731 54.000 -0.043 0.000 0.828 357 D CB -0.557 40.234 40.800 -0.015 0.000 0.963 357 D HN 0.635 nan 8.370 nan 0.000 0.450 358 Q N 0.249 119.987 119.800 -0.103 0.000 2.135 358 Q HA -0.084 4.257 4.340 0.002 0.000 0.204 358 Q C 2.200 178.099 176.000 -0.167 0.000 0.981 358 Q CA 1.495 57.230 55.803 -0.113 0.000 0.856 358 Q CB -0.146 28.531 28.738 -0.102 0.000 0.902 358 Q HN 0.248 nan 8.270 nan 0.000 0.425 359 A N 0.969 123.601 122.820 -0.314 0.000 1.933 359 A HA -0.102 4.219 4.320 0.002 0.000 0.218 359 A C 2.278 179.819 177.584 -0.072 0.000 1.175 359 A CA 1.519 53.384 52.037 -0.287 0.000 0.628 359 A CB -0.734 17.979 19.000 -0.478 0.000 0.814 359 A HN 0.398 nan 8.150 nan 0.000 0.444 360 A N -0.626 122.176 122.820 -0.029 0.000 1.930 360 A HA 0.046 4.367 4.320 0.002 0.000 0.217 360 A C 2.209 179.894 177.584 0.168 0.000 1.175 360 A CA 1.616 53.713 52.037 0.099 0.000 0.627 360 A CB -0.830 18.204 19.000 0.056 0.000 0.815 360 A HN 0.346 nan 8.150 nan 0.000 0.443 361 V N -0.054 119.898 119.914 0.063 0.000 2.295 361 V HA -0.277 3.844 4.120 0.002 0.000 0.246 361 V C 3.079 179.188 176.094 0.025 0.000 1.049 361 V CA 1.972 64.297 62.300 0.041 0.000 1.024 361 V CB -1.242 30.583 31.823 0.003 0.000 0.648 361 V HN 0.623 nan 8.190 nan 0.000 0.447 362 A N -0.799 122.025 122.820 0.006 0.000 1.873 362 A HA -0.321 4.000 4.320 0.002 0.000 0.218 362 A C 1.986 179.563 177.584 -0.012 0.000 1.193 362 A CA 2.320 54.346 52.037 -0.018 0.000 0.629 362 A CB -1.078 17.899 19.000 -0.039 0.000 0.826 362 A HN 0.764 nan 8.150 nan 0.000 0.447 363 W N 0.373 121.578 121.300 -0.158 0.000 2.358 363 W HA -0.188 4.474 4.660 0.003 0.000 0.303 363 W C 2.350 178.799 176.519 -0.116 0.000 1.208 363 W CA 2.020 59.245 57.345 -0.200 0.000 1.274 363 W CB -0.255 29.058 29.460 -0.245 0.000 1.138 363 W HN 0.441 nan 8.180 nan 0.000 0.515 364 Q N -0.326 119.437 119.800 -0.062 0.000 2.084 364 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 364 Q C 2.178 177.995 176.000 -0.305 0.000 0.978 364 Q CA 1.623 57.256 55.803 -0.283 0.000 0.844 364 Q CB -0.578 28.169 28.738 0.017 0.000 0.898 364 Q HN 0.237 nan 8.270 nan 0.000 0.426 365 L N 0.321 121.436 121.223 -0.180 0.000 2.012 365 L HA -0.185 4.157 4.340 0.002 0.000 0.210 365 L C 2.312 179.063 176.870 -0.198 0.000 1.073 365 L CA 2.129 56.877 54.840 -0.154 0.000 0.748 365 L CB -1.395 40.606 42.059 -0.096 0.000 0.891 365 L HN 0.161 nan 8.230 nan 0.000 0.431 366 A N -1.924 120.751 122.820 -0.242 0.000 1.933 366 A HA -0.180 4.141 4.320 0.002 0.000 0.218 366 A C 2.491 179.884 177.584 -0.318 0.000 1.175 366 A CA 1.943 53.831 52.037 -0.248 0.000 0.628 366 A CB -0.657 18.200 19.000 -0.239 0.000 0.814 366 A HN 0.458 nan 8.150 nan 0.000 0.444 367 S N -0.092 115.298 115.700 -0.516 0.000 2.383 367 S HA -0.085 4.386 4.470 0.002 0.000 0.227 367 S C 2.251 176.666 174.600 -0.308 0.000 1.026 367 S CA 1.391 59.283 58.200 -0.515 0.000 0.981 367 S CB -0.208 62.451 63.200 -0.901 0.000 0.818 367 S HN 0.626 nan 8.310 nan 0.000 0.472 368 S N 1.126 116.664 115.700 -0.270 0.000 2.406 368 S HA -0.060 4.411 4.470 0.002 0.000 0.228 368 S C 1.925 176.448 174.600 -0.127 0.000 1.020 368 S CA 0.579 58.677 58.200 -0.170 0.000 0.965 368 S CB -0.234 62.881 63.200 -0.142 0.000 0.798 368 S HN 0.489 nan 8.310 nan 0.000 0.488 369 Q N 1.040 120.761 119.800 -0.132 0.000 2.124 369 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 369 Q C 2.352 178.300 176.000 -0.088 0.000 0.977 369 Q CA 0.997 56.741 55.803 -0.098 0.000 0.850 369 Q CB -0.035 28.647 28.738 -0.094 0.000 0.901 369 Q HN 0.397 nan 8.270 nan 0.000 0.429 370 R N 0.078 120.514 120.500 -0.106 0.000 2.073 370 R HA -0.025 4.316 4.340 0.002 0.000 0.229 370 R C 0.712 176.971 176.300 -0.068 0.000 1.120 370 R CA 0.392 56.441 56.100 -0.084 0.000 0.967 370 R CB 0.184 30.427 30.300 -0.096 0.000 0.862 370 R HN 0.104 nan 8.270 nan 0.000 0.436 373 S N 0.000 115.680 115.700 -0.033 0.000 2.498 373 S HA 0.000 4.471 4.470 0.002 0.000 0.327 373 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 373 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 373 S HN 0.000 nan 8.310 nan 0.000 0.517