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 2vks_1_A DATA FIRST_RESID 232 DATA SEQUENCE DPATVFRLVA AEALTLTGAD GTLVAVPAXX XXXAAEELVI VEVAGAVPAE DATA SEQUENCE VEASAIPVQD NAIGQAFRDR APRRLDVLDG PGLGGPALVL PLRATDTVAG DATA SEQUENCE VLVAVQGSGA RPFTAEQLEM MTGFADQAAV AWQLASSQRR MS 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 0.000 176.275 176.300 -0.041 0.000 2.045 232 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 232 D CB 0.000 40.806 40.800 0.010 0.000 0.688 233 P HA -0.107 nan 4.420 nan 0.000 0.216 233 P C 1.196 178.438 177.300 -0.096 0.000 1.150 233 P CA 1.804 64.824 63.100 -0.134 0.000 0.843 233 P CB 0.235 31.797 31.700 -0.231 0.000 0.787 234 A N -1.085 121.757 122.820 0.037 0.000 2.032 234 A HA -0.224 4.097 4.320 0.002 0.000 0.221 234 A C 2.225 179.859 177.584 0.082 0.000 1.165 234 A CA 2.288 54.416 52.037 0.152 0.000 0.645 234 A CB -1.846 17.304 19.000 0.250 0.000 0.807 234 A HN 0.187 nan 8.150 nan 0.000 0.453 235 T N -0.450 114.115 114.554 0.019 0.000 2.867 235 T HA -0.090 4.261 4.350 0.002 0.000 0.268 235 T C 1.822 176.520 174.700 -0.003 0.000 1.057 235 T CA 1.296 63.411 62.100 0.026 0.000 1.136 235 T CB -0.359 68.517 68.868 0.012 0.000 0.874 235 T HN 0.212 nan 8.240 nan 0.000 0.466 236 V N 1.161 121.016 119.914 -0.100 0.000 2.324 236 V HA -0.187 3.934 4.120 0.002 0.000 0.250 236 V C 2.087 178.149 176.094 -0.054 0.000 1.060 236 V CA 1.693 63.920 62.300 -0.121 0.000 1.042 236 V CB -0.811 30.895 31.823 -0.195 0.000 0.650 236 V HN 0.436 nan 8.190 nan 0.000 0.450 237 F N 0.228 120.231 119.950 0.088 0.000 2.234 237 F HA -0.065 4.464 4.527 0.004 0.000 0.299 237 F C 2.483 178.313 175.800 0.051 0.000 1.087 237 F CA 1.542 59.569 58.000 0.044 0.000 1.340 237 F CB -0.769 38.240 39.000 0.015 0.000 1.031 237 F HN 0.045 nan 8.300 nan 0.000 0.500 238 R N 0.822 121.451 120.500 0.215 0.000 2.073 238 R HA -0.128 4.213 4.340 0.002 0.000 0.234 238 R C 2.066 178.442 176.300 0.126 0.000 1.134 238 R CA 1.385 57.571 56.100 0.143 0.000 0.952 238 R CB -0.474 29.888 30.300 0.103 0.000 0.850 238 R HN 0.287 nan 8.270 nan 0.000 0.433 239 L N 0.172 121.465 121.223 0.116 0.000 2.046 239 L HA -0.152 4.189 4.340 0.002 0.000 0.208 239 L C 2.458 179.441 176.870 0.190 0.000 1.077 239 L CA 0.885 55.797 54.840 0.121 0.000 0.747 239 L CB -0.491 41.622 42.059 0.090 0.000 0.896 239 L HN 0.070 nan 8.230 nan 0.000 0.432 240 V N 0.400 120.443 119.914 0.215 0.000 2.255 240 V HA -0.336 3.785 4.120 0.002 0.000 0.247 240 V C 2.840 179.118 176.094 0.306 0.000 1.051 240 V CA 2.005 64.501 62.300 0.327 0.000 1.018 240 V CB -0.973 30.997 31.823 0.245 0.000 0.641 240 V HN 0.499 nan 8.190 nan 0.000 0.445 241 A N -0.191 122.747 122.820 0.197 0.000 1.908 241 A HA -0.157 4.164 4.320 0.002 0.000 0.218 241 A C 2.398 180.034 177.584 0.086 0.000 1.181 241 A CA 2.369 54.480 52.037 0.123 0.000 0.627 241 A CB -0.804 18.251 19.000 0.092 0.000 0.818 241 A HN 0.598 nan 8.150 nan 0.000 0.445 242 A N -0.681 122.194 122.820 0.091 0.000 1.873 242 A HA -0.093 4.228 4.320 0.002 0.000 0.215 242 A C 1.954 179.556 177.584 0.029 0.000 1.186 242 A CA 1.569 53.640 52.037 0.056 0.000 0.616 242 A CB -0.406 18.629 19.000 0.060 0.000 0.823 242 A HN 0.425 nan 8.150 nan 0.000 0.442 243 E N 0.115 120.351 120.200 0.060 0.000 2.110 243 E HA -0.110 4.241 4.350 0.002 0.000 0.193 243 E C 2.287 178.725 176.600 -0.269 0.000 0.988 243 E CA 1.191 57.571 56.400 -0.034 0.000 0.804 243 E CB -0.593 29.182 29.700 0.126 0.000 0.745 243 E HN 0.564 nan 8.360 nan 0.000 0.458 244 A N 1.125 123.791 122.820 -0.257 0.000 1.933 244 A HA -0.145 4.176 4.320 0.002 0.000 0.218 244 A C 2.258 179.744 177.584 -0.163 0.000 1.175 244 A CA 1.091 52.930 52.037 -0.330 0.000 0.628 244 A CB -0.550 18.393 19.000 -0.095 0.000 0.814 244 A HN 0.231 nan 8.150 nan 0.000 0.444 245 L N -0.275 120.903 121.223 -0.073 0.000 2.017 245 L HA -0.132 4.209 4.340 0.002 0.000 0.208 245 L C 2.562 179.407 176.870 -0.041 0.000 1.073 245 L CA 2.762 57.583 54.840 -0.032 0.000 0.745 245 L CB -0.923 41.133 42.059 -0.005 0.000 0.894 245 L HN 0.379 nan 8.230 nan 0.000 0.432 246 T N -0.108 114.411 114.554 -0.059 0.000 2.652 246 T HA -0.206 4.145 4.350 0.002 0.000 0.267 246 T C 1.939 176.595 174.700 -0.074 0.000 1.039 246 T CA 2.005 64.072 62.100 -0.055 0.000 1.153 246 T CB -0.426 68.412 68.868 -0.050 0.000 0.863 246 T HN 0.285 nan 8.240 nan 0.000 0.428 247 L N 1.054 122.191 121.223 -0.144 0.000 2.083 247 L HA -0.105 4.236 4.340 0.002 0.000 0.209 247 L C 2.993 179.815 176.870 -0.078 0.000 1.083 247 L CA 1.657 56.407 54.840 -0.150 0.000 0.752 247 L CB -0.930 40.947 42.059 -0.303 0.000 0.899 247 L HN 0.479 nan 8.230 nan 0.000 0.433 248 T N -4.372 110.149 114.554 -0.056 0.000 3.044 248 T HA 0.138 4.489 4.350 0.002 0.000 0.255 248 T C 1.600 176.352 174.700 0.087 0.000 1.073 248 T CA 0.504 62.636 62.100 0.055 0.000 1.125 248 T CB 0.192 69.118 68.868 0.098 0.000 0.908 248 T HN 0.419 nan 8.240 nan 0.000 0.480 249 G N 1.915 110.736 108.800 0.036 0.000 2.187 249 G HA2 -0.104 3.857 3.960 0.002 0.000 0.261 249 G HA3 -0.104 3.857 3.960 0.002 0.000 0.261 249 G C 0.377 175.304 174.900 0.046 0.000 1.000 249 G CA 0.240 45.357 45.100 0.028 0.000 0.718 249 G HN 1.207 nan 8.290 nan 0.000 0.519 250 A N -0.388 122.492 122.820 0.101 0.000 2.448 250 A HA 0.498 4.819 4.320 0.002 0.000 0.239 250 A C 1.432 179.056 177.584 0.066 0.000 1.080 250 A CA 0.825 52.940 52.037 0.130 0.000 0.779 250 A CB 0.304 19.461 19.000 0.262 0.000 1.026 250 A HN 0.188 nan 8.150 nan 0.000 0.499 251 D N 0.225 120.657 120.400 0.053 0.000 2.123 251 D HA 0.061 4.702 4.640 0.002 0.000 0.196 251 D C 0.980 177.300 176.300 0.033 0.000 0.992 251 D CA 2.184 56.202 54.000 0.031 0.000 0.833 251 D CB -0.115 40.699 40.800 0.022 0.000 0.954 251 D HN 0.751 nan 8.370 nan 0.000 0.455 252 G N -1.680 107.148 108.800 0.047 0.000 2.684 252 G HA2 0.565 4.526 3.960 0.002 0.000 0.290 252 G HA3 0.565 4.526 3.960 0.002 0.000 0.290 252 G C -1.080 173.841 174.900 0.035 0.000 1.425 252 G CA -0.312 44.809 45.100 0.034 0.000 0.822 252 G HN 0.121 nan 8.290 nan 0.000 0.482 253 T N -2.281 112.286 114.554 0.022 0.000 2.883 253 T HA 0.813 5.164 4.350 0.002 0.000 0.296 253 T C -0.881 173.824 174.700 0.009 0.000 1.117 253 T CA -0.725 61.385 62.100 0.015 0.000 1.006 253 T CB 1.769 70.647 68.868 0.018 0.000 1.191 253 T HN 1.676 nan 8.240 nan 0.000 0.508 254 L N -1.407 119.815 121.223 -0.001 0.000 2.518 254 L HA 0.931 5.272 4.340 0.002 0.000 0.257 254 L C -1.684 175.164 176.870 -0.036 0.000 0.980 254 L CA -1.171 53.659 54.840 -0.017 0.000 0.837 254 L CB 1.714 43.755 42.059 -0.029 0.000 1.410 254 L HN 0.559 nan 8.230 nan 0.000 0.410 255 V N 1.137 121.011 119.914 -0.066 0.000 2.444 255 V HA 0.922 5.043 4.120 0.002 0.000 0.294 255 V C 0.133 176.090 176.094 -0.229 0.000 1.022 255 V CA -0.145 62.069 62.300 -0.143 0.000 0.850 255 V CB 1.357 33.093 31.823 -0.145 0.000 0.992 255 V HN 1.136 nan 8.190 nan 0.000 0.426 256 A N 4.640 127.308 122.820 -0.255 0.000 2.318 256 A HA 0.919 5.240 4.320 0.002 0.000 0.324 256 A C -0.910 176.438 177.584 -0.393 0.000 1.170 256 A CA -0.562 51.306 52.037 -0.282 0.000 0.810 256 A CB 1.634 20.505 19.000 -0.215 0.000 1.198 256 A HN 0.679 nan 8.150 nan 0.000 0.484 257 V N 4.060 123.722 119.914 -0.419 0.000 2.789 257 V HA 0.516 4.637 4.120 0.002 0.000 0.311 257 V C -2.410 173.471 176.094 -0.354 0.000 1.073 257 V CA -1.729 60.295 62.300 -0.460 0.000 0.921 257 V CB 2.636 34.105 31.823 -0.590 0.000 1.009 257 V HN 0.855 nan 8.190 nan 0.000 0.426 258 P HA 0.243 nan 4.420 nan 0.000 0.271 258 P C -0.377 176.860 177.300 -0.105 0.000 1.220 258 P CA 0.167 63.115 63.100 -0.252 0.000 0.768 258 P CB 0.970 32.588 31.700 -0.137 0.000 0.848 266 A N 1.307 124.222 122.820 0.159 0.000 2.312 266 A HA 0.727 5.048 4.320 0.002 0.000 0.326 266 A C 0.635 178.256 177.584 0.062 0.000 1.172 266 A CA 0.247 52.343 52.037 0.098 0.000 0.821 266 A CB 0.574 19.619 19.000 0.076 0.000 1.166 266 A HN 1.227 nan 8.150 nan 0.000 0.493 267 E N 0.847 121.053 120.200 0.011 0.000 2.460 267 E HA 0.178 4.529 4.350 0.002 0.000 0.200 267 E C -0.127 176.448 176.600 -0.042 0.000 1.011 267 E CA 0.286 56.685 56.400 -0.002 0.000 0.912 267 E CB 0.394 30.095 29.700 0.001 0.000 0.953 267 E HN 0.689 nan 8.360 nan 0.000 0.494 268 E N 0.793 120.943 120.200 -0.083 0.000 2.340 268 E HA 0.457 4.809 4.350 0.002 0.000 0.273 268 E C -1.215 175.253 176.600 -0.220 0.000 0.891 268 E CA -0.683 55.643 56.400 -0.124 0.000 0.757 268 E CB 2.361 32.009 29.700 -0.088 0.000 1.231 268 E HN 0.064 nan 8.360 nan 0.000 0.439 269 L N 1.553 122.624 121.223 -0.253 0.000 2.334 269 L HA 0.675 5.016 4.340 0.002 0.000 0.272 269 L C -0.557 176.188 176.870 -0.208 0.000 1.020 269 L CA -1.158 53.493 54.840 -0.315 0.000 0.812 269 L CB 1.755 43.577 42.059 -0.395 0.000 1.264 269 L HN 0.243 nan 8.230 nan 0.000 0.439 270 V N 3.312 123.103 119.914 -0.204 0.000 2.540 270 V HA 0.437 4.558 4.120 0.002 0.000 0.302 270 V C -0.070 175.928 176.094 -0.159 0.000 1.035 270 V CA -0.460 61.752 62.300 -0.147 0.000 0.873 270 V CB 1.873 33.632 31.823 -0.108 0.000 0.992 270 V HN 0.528 nan 8.190 nan 0.000 0.428 271 I N 7.661 128.158 120.570 -0.122 0.000 2.471 271 I HA 0.093 4.265 4.170 0.002 0.000 0.294 271 I C 1.274 177.338 176.117 -0.090 0.000 1.123 271 I CA 0.168 61.401 61.300 -0.112 0.000 1.336 271 I CB 1.191 39.144 38.000 -0.079 0.000 1.430 271 I HN 0.701 nan 8.210 nan 0.000 0.533 272 V N 1.885 121.732 119.914 -0.113 0.000 3.174 272 V HA 0.250 4.371 4.120 0.002 0.000 0.254 272 V C 0.584 176.671 176.094 -0.012 0.000 1.120 272 V CA 0.831 63.097 62.300 -0.056 0.000 1.114 272 V CB -0.323 31.468 31.823 -0.054 0.000 0.756 272 V HN 0.632 nan 8.190 nan 0.000 0.467 273 E N 0.831 121.016 120.200 -0.024 0.000 2.321 273 E HA 0.634 4.985 4.350 0.002 0.000 0.278 273 E C -1.287 175.315 176.600 0.004 0.000 0.902 273 E CA -0.198 56.212 56.400 0.016 0.000 0.758 273 E CB 2.854 32.592 29.700 0.063 0.000 1.213 273 E HN 0.319 nan 8.360 nan 0.000 0.426 274 V N -1.589 118.333 119.914 0.013 0.000 3.040 274 V HA 1.041 5.162 4.120 0.002 0.000 0.312 274 V C -0.812 175.295 176.094 0.020 0.000 1.115 274 V CA -0.724 61.582 62.300 0.010 0.000 0.998 274 V CB 1.892 33.717 31.823 0.002 0.000 1.042 274 V HN 0.824 nan 8.190 nan 0.000 0.433 275 A N 0.963 123.795 122.820 0.019 0.000 2.609 275 A HA 1.018 5.339 4.320 0.002 0.000 0.291 275 A C 0.428 178.022 177.584 0.017 0.000 1.096 275 A CA 0.165 52.214 52.037 0.021 0.000 0.684 275 A CB 0.961 19.977 19.000 0.027 0.000 1.282 275 A HN 2.901 nan 8.150 nan 0.000 0.412 276 G N 0.110 108.920 108.800 0.016 0.000 2.550 276 G HA2 0.146 4.107 3.960 0.002 0.000 0.277 276 G HA3 0.146 4.107 3.960 0.002 0.000 0.277 276 G C 1.248 176.155 174.900 0.012 0.000 1.190 276 G CA 1.352 46.461 45.100 0.014 0.000 0.971 276 G HN 2.335 nan 8.290 nan 0.000 0.559 277 A N -0.622 122.206 122.820 0.013 0.000 2.239 277 A HA 0.491 4.812 4.320 0.002 0.000 0.209 277 A C 1.293 178.882 177.584 0.009 0.000 1.171 277 A CA 1.608 53.652 52.037 0.010 0.000 0.768 277 A CB -0.226 18.780 19.000 0.010 0.000 0.790 277 A HN 1.525 nan 8.150 nan 0.000 0.478 278 V N 2.304 122.224 119.914 0.010 0.000 2.439 278 V HA 0.148 4.269 4.120 0.002 0.000 0.271 278 V C -2.244 173.853 176.094 0.004 0.000 1.040 278 V CA -1.378 60.926 62.300 0.007 0.000 1.002 278 V CB 0.477 32.303 31.823 0.005 0.000 1.000 278 V HN 0.243 nan 8.190 nan 0.000 0.477 279 P HA 0.108 nan 4.420 nan 0.000 0.265 279 P C 0.737 178.038 177.300 0.001 0.000 1.193 279 P CA 0.044 63.145 63.100 0.002 0.000 0.765 279 P CB 0.806 32.506 31.700 -0.000 0.000 0.823 280 A N 3.441 126.263 122.820 0.003 0.000 1.986 280 A HA -0.250 4.071 4.320 0.002 0.000 0.220 280 A C 1.753 179.338 177.584 0.001 0.000 1.171 280 A CA 1.754 53.794 52.037 0.004 0.000 0.640 280 A CB -1.006 17.997 19.000 0.006 0.000 0.811 280 A HN 0.544 nan 8.150 nan 0.000 0.451 281 E N -0.496 119.703 120.200 -0.001 0.000 2.338 281 E HA -0.041 4.311 4.350 0.002 0.000 0.197 281 E C 1.683 178.279 176.600 -0.007 0.000 1.007 281 E CA 0.795 57.193 56.400 -0.003 0.000 0.849 281 E CB -0.315 29.383 29.700 -0.003 0.000 0.774 281 E HN 0.406 nan 8.360 nan 0.000 0.506 282 V N 1.180 121.089 119.914 -0.008 0.000 2.809 282 V HA -0.139 3.982 4.120 0.002 0.000 0.256 282 V C 0.730 176.813 176.094 -0.019 0.000 1.080 282 V CA 0.805 63.097 62.300 -0.014 0.000 1.102 282 V CB -0.480 31.335 31.823 -0.014 0.000 0.705 282 V HN 0.259 nan 8.190 nan 0.000 0.475 283 E N -0.197 119.995 120.200 -0.014 0.000 2.452 283 E HA 0.246 4.597 4.350 0.002 0.000 0.261 283 E C 1.074 177.663 176.600 -0.018 0.000 0.987 283 E CA 0.647 57.037 56.400 -0.016 0.000 0.926 283 E CB 0.316 30.013 29.700 -0.005 0.000 0.934 283 E HN 0.382 nan 8.360 nan 0.000 0.452 284 A N 2.453 125.257 122.820 -0.027 0.000 3.384 284 A HA -0.220 4.101 4.320 0.002 0.000 0.260 284 A C 0.867 178.430 177.584 -0.036 0.000 1.168 284 A CA 0.941 52.961 52.037 -0.028 0.000 1.253 284 A CB -1.873 17.117 19.000 -0.016 0.000 1.122 284 A HN 0.567 nan 8.150 nan 0.000 0.934 285 S N 0.178 115.854 115.700 -0.039 0.000 2.537 285 S HA 0.508 4.979 4.470 0.002 0.000 0.286 285 S C 0.427 174.993 174.600 -0.058 0.000 1.299 285 S CA 0.651 58.825 58.200 -0.042 0.000 1.067 285 S CB 0.584 63.760 63.200 -0.039 0.000 0.864 285 S HN 2.022 nan 8.310 nan 0.000 0.494 286 A N 6.037 128.825 122.820 -0.053 0.000 2.276 286 A HA 0.625 4.946 4.320 0.002 0.000 0.300 286 A C -0.068 177.476 177.584 -0.066 0.000 1.235 286 A CA -0.709 51.288 52.037 -0.065 0.000 0.867 286 A CB 0.075 19.043 19.000 -0.053 0.000 1.137 286 A HN 0.889 nan 8.150 nan 0.000 0.527 287 I N 4.187 124.704 120.570 -0.088 0.000 2.377 287 I HA 0.315 4.486 4.170 0.002 0.000 0.293 287 I C -2.254 173.811 176.117 -0.087 0.000 0.987 287 I CA -2.346 58.904 61.300 -0.083 0.000 1.185 287 I CB 2.208 40.147 38.000 -0.102 0.000 1.341 287 I HN 0.414 nan 8.210 nan 0.000 0.455 288 P HA 0.067 nan 4.420 nan 0.000 0.271 288 P C 0.802 178.070 177.300 -0.053 0.000 1.216 288 P CA -0.213 62.857 63.100 -0.051 0.000 0.776 288 P CB 1.032 32.714 31.700 -0.030 0.000 0.881 289 V N 0.697 120.585 119.914 -0.044 0.000 2.548 289 V HA -0.136 3.985 4.120 0.002 0.000 0.249 289 V C 1.194 177.302 176.094 0.023 0.000 1.055 289 V CA 1.656 63.951 62.300 -0.008 0.000 1.065 289 V CB -0.693 31.151 31.823 0.035 0.000 0.681 289 V HN 0.556 nan 8.190 nan 0.000 0.462 290 Q N -0.238 119.569 119.800 0.012 0.000 2.259 290 Q HA 0.258 4.599 4.340 0.002 0.000 0.249 290 Q C 0.109 176.113 176.000 0.006 0.000 0.914 290 Q CA -0.018 55.794 55.803 0.015 0.000 0.904 290 Q CB 0.909 29.654 28.738 0.012 0.000 1.213 290 Q HN 0.466 nan 8.270 nan 0.000 0.428 291 D N 0.503 120.908 120.400 0.009 0.000 3.017 291 D HA -0.191 4.450 4.640 0.002 0.000 0.220 291 D C -1.073 175.229 176.300 0.002 0.000 1.141 291 D CA 1.244 55.247 54.000 0.005 0.000 0.848 291 D CB -1.001 39.800 40.800 0.002 0.000 1.102 291 D HN 0.814 nan 8.370 nan 0.000 0.427 292 N N -2.755 115.947 118.700 0.004 0.000 2.591 292 N HA 0.657 5.398 4.740 0.002 0.000 0.263 292 N C 0.658 176.172 175.510 0.005 0.000 1.308 292 N CA -0.496 52.555 53.050 0.001 0.000 0.837 292 N CB 0.896 39.379 38.487 -0.007 0.000 1.548 292 N HN -0.109 nan 8.380 nan 0.000 0.493 293 A N 0.684 123.506 122.820 0.004 0.000 1.940 293 A HA -0.075 4.246 4.320 0.002 0.000 0.219 293 A C 1.618 179.206 177.584 0.008 0.000 1.176 293 A CA 1.280 53.321 52.037 0.006 0.000 0.631 293 A CB -1.065 17.938 19.000 0.005 0.000 0.814 293 A HN 0.696 nan 8.150 nan 0.000 0.446 294 I N -0.649 119.920 120.570 -0.001 0.000 2.193 294 I HA -0.132 4.039 4.170 0.002 0.000 0.240 294 I C 2.753 178.882 176.117 0.020 0.000 1.084 294 I CA 1.124 62.421 61.300 -0.005 0.000 1.365 294 I CB -0.784 37.196 38.000 -0.033 0.000 1.064 294 I HN 0.360 nan 8.210 nan 0.000 0.410 295 G N -0.068 108.738 108.800 0.011 0.000 2.432 295 G HA2 -0.301 3.660 3.960 0.002 0.000 0.219 295 G HA3 -0.301 3.660 3.960 0.002 0.000 0.219 295 G C 1.581 176.548 174.900 0.113 0.000 1.135 295 G CA 0.681 45.811 45.100 0.051 0.000 0.767 295 G HN 0.425 nan 8.290 nan 0.000 0.550 296 Q N 0.199 120.037 119.800 0.063 0.000 2.050 296 Q HA -0.044 4.297 4.340 0.002 0.000 0.202 296 Q C 2.807 178.837 176.000 0.051 0.000 0.980 296 Q CA 1.591 57.424 55.803 0.050 0.000 0.840 296 Q CB -0.338 28.415 28.738 0.025 0.000 0.898 296 Q HN 0.394 nan 8.270 nan 0.000 0.424 297 A N 0.324 123.175 122.820 0.052 0.000 1.940 297 A HA -0.198 4.123 4.320 0.002 0.000 0.219 297 A C 1.835 179.456 177.584 0.061 0.000 1.176 297 A CA 1.299 53.359 52.037 0.039 0.000 0.631 297 A CB -1.003 18.014 19.000 0.029 0.000 0.814 297 A HN 0.634 nan 8.150 nan 0.000 0.446 298 F N 0.517 120.438 119.950 -0.049 0.000 2.161 298 F HA -0.188 4.337 4.527 -0.002 0.000 0.300 298 F C 2.319 178.094 175.800 -0.041 0.000 1.089 298 F CA 1.824 59.791 58.000 -0.056 0.000 1.282 298 F CB 0.019 38.981 39.000 -0.064 0.000 1.010 298 F HN 0.075 nan 8.300 nan 0.000 0.485 299 R N 0.376 120.841 120.500 -0.059 0.000 2.075 299 R HA -0.018 4.323 4.340 0.002 0.000 0.220 299 R C 1.787 178.016 176.300 -0.119 0.000 1.118 299 R CA 1.452 57.469 56.100 -0.139 0.000 0.986 299 R CB -1.342 28.948 30.300 -0.017 0.000 0.884 299 R HN 0.474 nan 8.270 nan 0.000 0.439 300 D N -0.091 120.273 120.400 -0.061 0.000 2.349 300 D HA -0.041 4.600 4.640 0.002 0.000 0.215 300 D C 0.103 176.371 176.300 -0.053 0.000 1.016 300 D CA -0.092 53.879 54.000 -0.049 0.000 0.870 300 D CB -0.053 40.733 40.800 -0.023 0.000 0.917 300 D HN 0.038 nan 8.370 nan 0.000 0.524 301 R N -1.160 119.300 120.500 -0.067 0.000 3.758 301 R HA -0.162 4.179 4.340 0.002 0.000 0.299 301 R C -0.470 175.809 176.300 -0.035 0.000 1.182 301 R CA 0.761 56.824 56.100 -0.062 0.000 0.809 301 R CB -2.344 27.912 30.300 -0.075 0.000 1.249 301 R HN 0.368 nan 8.270 nan 0.000 0.497 302 A N 0.953 123.759 122.820 -0.024 0.000 2.256 302 A HA 0.571 4.892 4.320 0.002 0.000 0.317 302 A C -2.204 175.373 177.584 -0.012 0.000 1.318 302 A CA -1.636 50.392 52.037 -0.015 0.000 0.894 302 A CB 0.702 19.695 19.000 -0.012 0.000 1.165 302 A HN -0.133 nan 8.150 nan 0.000 0.525 303 P HA 0.249 nan 4.420 nan 0.000 0.266 303 P C -0.332 176.959 177.300 -0.015 0.000 1.195 303 P CA 0.183 63.274 63.100 -0.015 0.000 0.768 303 P CB 0.411 32.104 31.700 -0.011 0.000 0.838 304 R N 2.051 122.537 120.500 -0.023 0.000 2.584 304 R HA 0.399 4.740 4.340 0.002 0.000 0.276 304 R C -0.681 175.603 176.300 -0.026 0.000 1.046 304 R CA -0.901 55.190 56.100 -0.015 0.000 0.906 304 R CB 1.486 31.782 30.300 -0.008 0.000 1.215 304 R HN 0.483 nan 8.270 nan 0.000 0.449 305 R N 4.696 125.195 120.500 -0.002 0.000 2.460 305 R HA 0.551 4.892 4.340 0.002 0.000 0.303 305 R C -1.130 175.203 176.300 0.056 0.000 0.968 305 R CA -0.764 55.351 56.100 0.025 0.000 0.889 305 R CB 1.232 31.573 30.300 0.068 0.000 1.123 305 R HN 0.319 nan 8.270 nan 0.000 0.455 306 L N 2.148 123.422 121.223 0.086 0.000 2.381 306 L HA 0.300 4.641 4.340 0.002 0.000 0.268 306 L C 0.154 177.085 176.870 0.101 0.000 0.997 306 L CA -0.976 53.908 54.840 0.074 0.000 0.818 306 L CB 2.296 44.387 42.059 0.053 0.000 1.310 306 L HN 0.662 nan 8.230 nan 0.000 0.416 307 D N 0.825 121.265 120.400 0.066 0.000 2.183 307 D HA 0.010 4.651 4.640 0.002 0.000 0.203 307 D C 0.201 176.528 176.300 0.045 0.000 0.969 307 D CA 1.340 55.371 54.000 0.051 0.000 0.842 307 D CB 0.545 41.363 40.800 0.029 0.000 0.957 307 D HN 0.103 nan 8.370 nan 0.000 0.484 308 V N 0.996 120.935 119.914 0.042 0.000 2.686 308 V HA 0.385 4.507 4.120 0.002 0.000 0.306 308 V C -1.022 175.093 176.094 0.035 0.000 1.065 308 V CA -0.925 61.395 62.300 0.034 0.000 0.894 308 V CB 2.782 34.617 31.823 0.020 0.000 1.004 308 V HN -0.111 nan 8.190 nan 0.000 0.424 309 L N 4.138 125.383 121.223 0.036 0.000 2.439 309 L HA 0.675 5.016 4.340 0.002 0.000 0.270 309 L C -0.354 176.527 176.870 0.019 0.000 0.972 309 L CA 0.136 54.991 54.840 0.026 0.000 0.836 309 L CB 1.653 43.730 42.059 0.031 0.000 1.255 309 L HN 0.619 nan 8.230 nan 0.000 0.404 310 D N 2.680 123.086 120.400 0.011 0.000 2.478 310 D HA 0.301 4.942 4.640 0.002 0.000 0.274 310 D C 0.155 176.456 176.300 0.003 0.000 1.234 310 D CA 0.072 54.076 54.000 0.007 0.000 1.069 310 D CB 0.641 41.444 40.800 0.004 0.000 1.113 310 D HN 0.758 nan 8.370 nan 0.000 0.571 311 G N 1.026 109.825 108.800 -0.001 0.000 2.163 311 G HA2 0.036 3.997 3.960 0.002 0.000 0.239 311 G HA3 0.036 3.997 3.960 0.002 0.000 0.239 311 G C -1.299 173.594 174.900 -0.010 0.000 1.148 311 G CA -0.593 44.504 45.100 -0.005 0.000 0.880 311 G HN 0.319 nan 8.290 nan 0.000 0.466 312 P HA 0.098 nan 4.420 nan 0.000 0.249 312 P C 1.174 178.470 177.300 -0.005 0.000 1.241 312 P CA 0.263 63.355 63.100 -0.013 0.000 0.781 312 P CB 0.177 31.863 31.700 -0.024 0.000 1.088 313 G N 0.343 109.144 108.800 0.001 0.000 2.653 313 G HA2 0.252 4.213 3.960 0.002 0.000 0.265 313 G HA3 0.252 4.213 3.960 0.002 0.000 0.265 313 G C 0.417 175.325 174.900 0.014 0.000 1.237 313 G CA -0.492 44.615 45.100 0.013 0.000 0.946 313 G HN 0.157 nan 8.290 nan 0.000 0.522 314 L N 0.331 121.567 121.223 0.022 0.000 2.857 314 L HA 0.318 4.659 4.340 0.002 0.000 0.249 314 L C 1.790 178.668 176.870 0.014 0.000 1.172 314 L CA 0.551 55.401 54.840 0.016 0.000 0.980 314 L CB 0.388 42.459 42.059 0.019 0.000 1.299 314 L HN 0.983 nan 8.230 nan 0.000 0.535 315 G N -0.307 108.503 108.800 0.017 0.000 2.232 315 G HA2 -0.209 3.752 3.960 0.002 0.000 0.226 315 G HA3 -0.209 3.752 3.960 0.002 0.000 0.226 315 G C 0.469 175.378 174.900 0.015 0.000 0.996 315 G CA -0.230 44.878 45.100 0.012 0.000 0.626 315 G HN 0.492 nan 8.290 nan 0.000 0.509 316 G N 0.029 108.842 108.800 0.021 0.000 2.990 316 G HA2 0.753 4.714 3.960 0.002 0.000 0.208 316 G HA3 0.753 4.714 3.960 0.002 0.000 0.208 316 G C -2.760 172.171 174.900 0.051 0.000 1.334 316 G CA -0.896 44.215 45.100 0.019 0.000 1.024 316 G HN 0.189 nan 8.290 nan 0.000 0.574 317 P HA 0.384 nan 4.420 nan 0.000 0.268 317 P C -0.545 176.943 177.300 0.314 0.000 1.208 317 P CA 0.310 63.496 63.100 0.143 0.000 0.777 317 P CB 1.101 32.816 31.700 0.026 0.000 0.875 318 A N 2.360 125.383 122.820 0.339 0.000 2.572 318 A HA 0.680 5.001 4.320 0.002 0.000 0.295 318 A C -1.477 176.078 177.584 -0.048 0.000 1.072 318 A CA -0.662 51.497 52.037 0.204 0.000 0.691 318 A CB 0.979 20.026 19.000 0.078 0.000 1.291 318 A HN 0.410 nan 8.150 nan 0.000 0.404 319 L N 1.622 122.615 121.223 -0.383 0.000 2.296 319 L HA 0.565 4.906 4.340 0.002 0.000 0.286 319 L C -0.885 175.874 176.870 -0.185 0.000 1.023 319 L CA -0.935 53.672 54.840 -0.390 0.000 0.812 319 L CB 1.769 43.437 42.059 -0.651 0.000 1.223 319 L HN 0.444 nan 8.230 nan 0.000 0.421 320 V N 5.701 125.550 119.914 -0.108 0.000 2.357 320 V HA 0.401 4.522 4.120 0.002 0.000 0.284 320 V C -0.150 175.917 176.094 -0.046 0.000 1.018 320 V CA -0.322 61.942 62.300 -0.059 0.000 0.841 320 V CB 1.546 33.350 31.823 -0.031 0.000 0.991 320 V HN 0.508 nan 8.190 nan 0.000 0.437 321 L N 7.999 129.202 121.223 -0.033 0.000 2.401 321 L HA 0.448 4.789 4.340 0.002 0.000 0.263 321 L C -2.424 174.444 176.870 -0.003 0.000 1.004 321 L CA -1.586 53.246 54.840 -0.013 0.000 0.881 321 L CB 2.166 44.228 42.059 0.006 0.000 1.219 321 L HN 0.402 nan 8.230 nan 0.000 0.441 322 P HA 0.069 nan 4.420 nan 0.000 0.268 322 P C -0.630 176.661 177.300 -0.014 0.000 1.205 322 P CA -0.035 63.065 63.100 -0.000 0.000 0.771 322 P CB 0.993 32.687 31.700 -0.010 0.000 0.858 323 L N 4.295 125.503 121.223 -0.026 0.000 2.328 323 L HA 0.327 4.668 4.340 0.002 0.000 0.280 323 L C 1.111 177.955 176.870 -0.044 0.000 1.111 323 L CA -0.151 54.665 54.840 -0.040 0.000 0.909 323 L CB -0.206 41.822 42.059 -0.052 0.000 1.277 323 L HN 0.158 nan 8.230 nan 0.000 0.433 324 R N 2.521 123.006 120.500 -0.026 0.000 2.205 324 R HA 0.613 4.954 4.340 0.002 0.000 0.342 324 R C 0.094 176.404 176.300 0.016 0.000 1.058 324 R CA -0.224 55.863 56.100 -0.021 0.000 0.904 324 R CB 1.277 31.562 30.300 -0.026 0.000 1.089 324 R HN 0.639 nan 8.270 nan 0.000 0.471 325 A N 2.188 125.038 122.820 0.050 0.000 2.326 325 A HA 0.350 4.671 4.320 0.002 0.000 0.303 325 A C 1.131 178.755 177.584 0.067 0.000 1.164 325 A CA -0.561 51.541 52.037 0.108 0.000 0.929 325 A CB 0.604 19.760 19.000 0.259 0.000 1.363 325 A HN 0.614 nan 8.150 nan 0.000 0.498 326 T N -0.041 114.555 114.554 0.070 0.000 2.569 326 T HA -0.095 4.256 4.350 0.002 0.000 0.263 326 T C 0.597 175.314 174.700 0.029 0.000 1.074 326 T CA 1.928 64.051 62.100 0.038 0.000 1.176 326 T CB -0.249 68.638 68.868 0.031 0.000 0.863 326 T HN 0.629 nan 8.240 nan 0.000 0.410 327 D N 0.997 121.422 120.400 0.041 0.000 2.525 327 D HA 0.250 4.891 4.640 0.002 0.000 0.229 327 D C -0.222 176.091 176.300 0.021 0.000 1.202 327 D CA 0.207 54.221 54.000 0.023 0.000 0.828 327 D CB 0.625 41.435 40.800 0.017 0.000 1.008 327 D HN 0.213 nan 8.370 nan 0.000 0.493 328 T N -0.581 113.990 114.554 0.029 0.000 2.977 328 T HA 0.194 4.545 4.350 0.002 0.000 0.345 328 T C -1.463 173.230 174.700 -0.011 0.000 1.562 328 T CA -0.443 61.675 62.100 0.029 0.000 1.090 328 T CB 1.754 70.705 68.868 0.138 0.000 1.383 328 T HN -0.283 nan 8.240 nan 0.000 0.484 329 V N 4.305 124.153 119.914 -0.110 0.000 2.370 329 V HA 0.570 4.691 4.120 0.002 0.000 0.279 329 V C 1.452 177.515 176.094 -0.052 0.000 1.029 329 V CA 0.115 62.341 62.300 -0.124 0.000 0.870 329 V CB 0.968 32.598 31.823 -0.322 0.000 0.984 329 V HN 1.123 nan 8.190 nan 0.000 0.451 330 A N 3.883 126.555 122.820 -0.246 0.000 2.015 330 A HA 0.488 4.809 4.320 0.002 0.000 0.219 330 A C 1.203 178.561 177.584 -0.376 0.000 1.163 330 A CA 1.423 53.048 52.037 -0.686 0.000 0.646 330 A CB -0.224 18.009 19.000 -1.277 0.000 0.806 330 A HN 1.375 nan 8.150 nan 0.000 0.448 331 G N -3.151 105.549 108.800 -0.167 0.000 2.323 331 G HA2 0.419 4.380 3.960 0.002 0.000 0.291 331 G HA3 0.419 4.380 3.960 0.002 0.000 0.291 331 G C -1.713 173.147 174.900 -0.067 0.000 1.278 331 G CA 0.032 45.025 45.100 -0.179 0.000 0.860 331 G HN 0.617 nan 8.290 nan 0.000 0.504 332 V N 0.625 120.466 119.914 -0.122 0.000 2.525 332 V HA 0.608 4.729 4.120 0.002 0.000 0.299 332 V C -0.513 175.531 176.094 -0.082 0.000 1.034 332 V CA -0.626 61.639 62.300 -0.058 0.000 0.863 332 V CB 1.344 33.154 31.823 -0.022 0.000 0.999 332 V HN 0.970 nan 8.190 nan 0.000 0.423 333 L N 6.956 128.157 121.223 -0.037 0.000 2.292 333 L HA 0.790 5.131 4.340 0.002 0.000 0.284 333 L C -0.544 176.312 176.870 -0.023 0.000 1.065 333 L CA 0.291 55.125 54.840 -0.010 0.000 0.806 333 L CB 1.552 43.649 42.059 0.063 0.000 1.175 333 L HN 0.454 nan 8.230 nan 0.000 0.431 334 V N 4.872 124.768 119.914 -0.030 0.000 2.483 334 V HA 0.781 4.902 4.120 0.002 0.000 0.297 334 V C 0.057 176.126 176.094 -0.043 0.000 1.027 334 V CA -0.500 61.773 62.300 -0.045 0.000 0.855 334 V CB 1.192 32.993 31.823 -0.037 0.000 0.995 334 V HN 1.016 nan 8.190 nan 0.000 0.424 335 A N 4.716 127.482 122.820 -0.090 0.000 2.276 335 A HA 0.875 5.196 4.320 0.002 0.000 0.316 335 A C -0.314 177.285 177.584 0.026 0.000 1.229 335 A CA -0.519 51.481 52.037 -0.062 0.000 0.851 335 A CB 1.192 20.088 19.000 -0.173 0.000 1.165 335 A HN 1.484 nan 8.150 nan 0.000 0.513 336 V N 0.601 120.580 119.914 0.108 0.000 2.604 336 V HA 0.712 4.833 4.120 0.002 0.000 0.305 336 V C -0.754 175.434 176.094 0.156 0.000 1.043 336 V CA -0.868 61.516 62.300 0.140 0.000 0.888 336 V CB 1.699 33.562 31.823 0.067 0.000 0.995 336 V HN 0.819 nan 8.190 nan 0.000 0.429 337 Q N 2.230 122.118 119.800 0.148 0.000 2.301 337 Q HA 0.600 4.941 4.340 0.002 0.000 0.267 337 Q C 0.328 176.344 176.000 0.028 0.000 1.035 337 Q CA -0.070 55.767 55.803 0.056 0.000 0.856 337 Q CB 2.289 31.009 28.738 -0.031 0.000 1.337 337 Q HN 1.151 nan 8.270 nan 0.000 0.450 338 G N 0.743 109.546 108.800 0.004 0.000 2.606 338 G HA2 0.247 4.208 3.960 0.002 0.000 0.252 338 G HA3 0.247 4.208 3.960 0.002 0.000 0.252 338 G C -0.254 174.640 174.900 -0.010 0.000 1.206 338 G CA -0.382 44.718 45.100 -0.001 0.000 0.861 338 G HN 0.499 nan 8.290 nan 0.000 0.561 339 S N -0.746 114.950 115.700 -0.007 0.000 2.558 339 S HA 0.379 4.850 4.470 0.002 0.000 0.288 339 S C 1.454 176.042 174.600 -0.021 0.000 1.318 339 S CA 0.837 59.030 58.200 -0.011 0.000 1.056 339 S CB 0.891 64.087 63.200 -0.007 0.000 0.853 339 S HN 2.020 nan 8.310 nan 0.000 0.505 340 G N 0.639 109.424 108.800 -0.025 0.000 2.143 340 G HA2 -0.091 3.870 3.960 0.002 0.000 0.248 340 G HA3 -0.091 3.870 3.960 0.002 0.000 0.248 340 G C 0.126 174.998 174.900 -0.048 0.000 0.991 340 G CA -0.056 45.025 45.100 -0.032 0.000 0.689 340 G HN 1.205 nan 8.290 nan 0.000 0.522 341 A N 0.087 122.869 122.820 -0.064 0.000 2.302 341 A HA 0.780 5.101 4.320 0.002 0.000 0.285 341 A C 0.960 178.469 177.584 -0.125 0.000 1.105 341 A CA 0.257 52.233 52.037 -0.102 0.000 0.816 341 A CB 0.292 19.213 19.000 -0.132 0.000 1.067 341 A HN 1.306 nan 8.150 nan 0.000 0.489 342 R N 1.246 121.658 120.500 -0.147 0.000 2.679 342 R HA 0.310 4.651 4.340 0.002 0.000 0.268 342 R C -2.625 173.545 176.300 -0.218 0.000 1.044 342 R CA -0.849 55.163 56.100 -0.147 0.000 1.105 342 R CB -0.653 29.570 30.300 -0.129 0.000 0.989 342 R HN 0.344 nan 8.270 nan 0.000 0.447 343 P HA -0.015 nan 4.420 nan 0.000 0.270 343 P C -0.785 176.423 177.300 -0.154 0.000 1.223 343 P CA -0.094 62.942 63.100 -0.107 0.000 0.785 343 P CB 0.282 31.975 31.700 -0.012 0.000 0.923 344 F N -0.010 119.938 119.950 -0.003 0.000 2.459 344 F HA 0.175 4.703 4.527 0.002 0.000 0.346 344 F C 1.717 177.517 175.800 -0.001 0.000 1.128 344 F CA 0.250 58.248 58.000 -0.003 0.000 1.268 344 F CB 0.006 39.005 39.000 -0.002 0.000 1.161 344 F HN 0.217 nan 8.300 nan 0.000 0.583 345 T N -0.407 114.259 114.554 0.186 0.000 2.849 345 T HA 0.493 4.844 4.350 0.002 0.000 0.284 345 T C 1.105 175.865 174.700 0.101 0.000 1.004 345 T CA -0.395 61.768 62.100 0.105 0.000 1.021 345 T CB 1.446 70.354 68.868 0.067 0.000 1.013 345 T HN 0.682 nan 8.240 nan 0.000 0.527 346 A N 0.875 123.733 122.820 0.064 0.000 1.940 346 A HA -0.078 4.243 4.320 0.002 0.000 0.219 346 A C 2.132 179.743 177.584 0.044 0.000 1.176 346 A CA 1.796 53.861 52.037 0.048 0.000 0.631 346 A CB -1.036 17.985 19.000 0.034 0.000 0.814 346 A HN 0.923 nan 8.150 nan 0.000 0.446 347 E N 0.084 120.311 120.200 0.045 0.000 2.077 347 E HA -0.184 4.167 4.350 0.002 0.000 0.193 347 E C 2.185 178.813 176.600 0.046 0.000 0.989 347 E CA 1.532 57.956 56.400 0.040 0.000 0.800 347 E CB -0.365 29.357 29.700 0.036 0.000 0.746 347 E HN 0.759 nan 8.360 nan 0.000 0.452 348 Q N -0.101 119.740 119.800 0.070 0.000 2.061 348 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 348 Q C 2.204 178.221 176.000 0.028 0.000 0.984 348 Q CA 1.136 56.986 55.803 0.078 0.000 0.846 348 Q CB -0.253 28.597 28.738 0.186 0.000 0.902 348 Q HN 0.199 nan 8.270 nan 0.000 0.421 349 L N 1.268 122.506 121.223 0.024 0.000 2.012 349 L HA -0.239 4.102 4.340 0.002 0.000 0.210 349 L C 2.234 179.106 176.870 0.004 0.000 1.073 349 L CA 2.185 57.018 54.840 -0.012 0.000 0.748 349 L CB -0.553 41.507 42.059 0.001 0.000 0.891 349 L HN 0.155 nan 8.230 nan 0.000 0.431 350 E N -0.481 119.731 120.200 0.020 0.000 2.058 350 E HA -0.311 4.041 4.350 0.002 0.000 0.194 350 E C 2.310 178.931 176.600 0.034 0.000 0.997 350 E CA 2.303 58.718 56.400 0.025 0.000 0.801 350 E CB -0.492 29.223 29.700 0.025 0.000 0.746 350 E HN 0.549 nan 8.360 nan 0.000 0.450 351 M N -0.677 118.944 119.600 0.036 0.000 2.080 351 M HA -0.196 4.285 4.480 0.002 0.000 0.260 351 M C 1.513 177.858 176.300 0.075 0.000 1.068 351 M CA 1.774 57.102 55.300 0.047 0.000 1.109 351 M CB -0.061 32.558 32.600 0.031 0.000 1.342 351 M HN 0.188 nan 8.290 nan 0.000 0.405 352 M N -0.331 119.300 119.600 0.051 0.000 2.419 352 M HA -0.046 4.435 4.480 0.002 0.000 0.264 352 M C 1.964 178.343 176.300 0.131 0.000 1.082 352 M CA 1.236 56.590 55.300 0.089 0.000 1.119 352 M CB -1.513 31.079 32.600 -0.013 0.000 1.398 352 M HN 0.311 nan 8.290 nan 0.000 0.453 353 T N 0.535 115.130 114.554 0.069 0.000 2.737 353 T HA -0.059 4.292 4.350 0.002 0.000 0.265 353 T C 1.882 176.617 174.700 0.059 0.000 1.038 353 T CA 1.707 63.836 62.100 0.050 0.000 1.144 353 T CB -0.542 68.341 68.868 0.025 0.000 0.866 353 T HN 0.568 nan 8.240 nan 0.000 0.434 354 G N 0.644 109.488 108.800 0.073 0.000 2.418 354 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 354 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 354 G C 1.373 176.327 174.900 0.090 0.000 1.158 354 G CA 0.490 45.630 45.100 0.068 0.000 0.771 354 G HN 0.470 nan 8.290 nan 0.000 0.545 355 F N 2.539 122.492 119.950 0.006 0.000 2.095 355 F HA -0.044 4.484 4.527 0.001 0.000 0.298 355 F C 2.752 178.561 175.800 0.016 0.000 1.104 355 F CA 1.643 59.649 58.000 0.011 0.000 1.232 355 F CB -0.318 38.686 39.000 0.006 0.000 0.987 355 F HN 0.223 nan 8.300 nan 0.000 0.475 356 A N -0.077 122.740 122.820 -0.005 0.000 1.930 356 A HA -0.157 4.164 4.320 0.002 0.000 0.217 356 A C 1.953 179.470 177.584 -0.111 0.000 1.175 356 A CA 1.801 53.783 52.037 -0.091 0.000 0.627 356 A CB -0.954 18.067 19.000 0.035 0.000 0.815 356 A HN 0.469 nan 8.150 nan 0.000 0.443 357 D N -0.122 120.242 120.400 -0.060 0.000 2.097 357 D HA -0.170 4.471 4.640 0.002 0.000 0.195 357 D C 2.174 178.433 176.300 -0.068 0.000 0.989 357 D CA 1.651 55.625 54.000 -0.043 0.000 0.827 357 D CB -0.546 40.245 40.800 -0.015 0.000 0.966 357 D HN 0.626 nan 8.370 nan 0.000 0.456 358 Q N 0.436 120.173 119.800 -0.106 0.000 2.096 358 Q HA -0.094 4.247 4.340 0.002 0.000 0.204 358 Q C 2.241 178.143 176.000 -0.163 0.000 0.982 358 Q CA 1.530 57.264 55.803 -0.116 0.000 0.850 358 Q CB -0.178 28.491 28.738 -0.115 0.000 0.901 358 Q HN 0.242 nan 8.270 nan 0.000 0.422 359 A N 1.104 123.740 122.820 -0.306 0.000 1.908 359 A HA -0.163 4.158 4.320 0.002 0.000 0.218 359 A C 2.297 179.847 177.584 -0.057 0.000 1.181 359 A CA 1.694 53.570 52.037 -0.269 0.000 0.627 359 A CB -0.841 17.897 19.000 -0.437 0.000 0.818 359 A HN 0.412 nan 8.150 nan 0.000 0.445 360 A N -0.745 122.064 122.820 -0.018 0.000 1.930 360 A HA 0.061 4.382 4.320 0.002 0.000 0.217 360 A C 2.221 179.916 177.584 0.185 0.000 1.175 360 A CA 1.593 53.696 52.037 0.111 0.000 0.627 360 A CB -0.835 18.202 19.000 0.062 0.000 0.815 360 A HN 0.354 nan 8.150 nan 0.000 0.443 361 V N -0.044 119.914 119.914 0.073 0.000 2.287 361 V HA -0.286 3.835 4.120 0.002 0.000 0.248 361 V C 3.088 179.203 176.094 0.035 0.000 1.053 361 V CA 2.039 64.368 62.300 0.049 0.000 1.027 361 V CB -1.229 30.598 31.823 0.007 0.000 0.646 361 V HN 0.619 nan 8.190 nan 0.000 0.447 362 A N -0.965 121.864 122.820 0.015 0.000 1.908 362 A HA -0.314 4.007 4.320 0.002 0.000 0.218 362 A C 1.988 179.575 177.584 0.005 0.000 1.181 362 A CA 2.260 54.292 52.037 -0.008 0.000 0.627 362 A CB -1.010 17.973 19.000 -0.029 0.000 0.818 362 A HN 0.787 nan 8.150 nan 0.000 0.445 363 W N 0.193 121.406 121.300 -0.145 0.000 2.388 363 W HA -0.142 4.519 4.660 0.003 0.000 0.294 363 W C 2.269 178.722 176.519 -0.109 0.000 1.212 363 W CA 1.779 59.012 57.345 -0.187 0.000 1.271 363 W CB -0.173 29.146 29.460 -0.235 0.000 1.126 363 W HN 0.444 nan 8.180 nan 0.000 0.535 364 Q N -0.232 119.544 119.800 -0.041 0.000 2.119 364 Q HA -0.204 4.137 4.340 0.002 0.000 0.201 364 Q C 2.130 177.956 176.000 -0.289 0.000 0.972 364 Q CA 1.414 57.056 55.803 -0.268 0.000 0.847 364 Q CB -0.342 28.420 28.738 0.039 0.000 0.903 364 Q HN 0.234 nan 8.270 nan 0.000 0.433 365 L N 0.149 121.268 121.223 -0.172 0.000 2.017 365 L HA -0.135 4.207 4.340 0.002 0.000 0.208 365 L C 2.270 179.025 176.870 -0.192 0.000 1.073 365 L CA 2.042 56.793 54.840 -0.148 0.000 0.745 365 L CB -1.265 40.741 42.059 -0.090 0.000 0.894 365 L HN 0.189 nan 8.230 nan 0.000 0.432 366 A N -1.765 120.913 122.820 -0.237 0.000 1.902 366 A HA -0.179 4.142 4.320 0.002 0.000 0.217 366 A C 2.477 179.871 177.584 -0.316 0.000 1.181 366 A CA 1.923 53.813 52.037 -0.245 0.000 0.623 366 A CB -0.705 18.152 19.000 -0.238 0.000 0.818 366 A HN 0.448 nan 8.150 nan 0.000 0.443 367 S N 0.044 115.434 115.700 -0.516 0.000 2.368 367 S HA -0.115 4.356 4.470 0.002 0.000 0.225 367 S C 2.279 176.697 174.600 -0.304 0.000 1.030 367 S CA 1.517 59.409 58.200 -0.513 0.000 0.999 367 S CB -0.283 62.388 63.200 -0.883 0.000 0.844 367 S HN 0.619 nan 8.310 nan 0.000 0.459 368 S N 1.020 116.560 115.700 -0.266 0.000 2.387 368 S HA -0.083 4.388 4.470 0.002 0.000 0.226 368 S C 1.982 176.507 174.600 -0.126 0.000 1.026 368 S CA 0.703 58.802 58.200 -0.167 0.000 0.972 368 S CB -0.276 62.842 63.200 -0.138 0.000 0.814 368 S HN 0.495 nan 8.310 nan 0.000 0.477 369 Q N 0.986 120.709 119.800 -0.128 0.000 2.124 369 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 369 Q C 2.375 178.323 176.000 -0.086 0.000 0.977 369 Q CA 1.056 56.802 55.803 -0.095 0.000 0.850 369 Q CB -0.059 28.624 28.738 -0.091 0.000 0.901 369 Q HN 0.385 nan 8.270 nan 0.000 0.429 370 R N 0.083 120.520 120.500 -0.105 0.000 2.075 370 R HA -0.105 4.236 4.340 0.002 0.000 0.232 370 R C 2.316 178.574 176.300 -0.070 0.000 1.126 370 R CA 1.266 57.315 56.100 -0.085 0.000 0.963 370 R CB -0.086 30.155 30.300 -0.099 0.000 0.858 370 R HN 0.126 nan 8.270 nan 0.000 0.435 371 R N 0.560 121.011 120.500 -0.082 0.000 2.152 371 R HA -0.071 4.270 4.340 0.002 0.000 0.232 371 R C 1.413 177.684 176.300 -0.048 0.000 1.117 371 R CA 1.571 57.633 56.100 -0.063 0.000 0.981 371 R CB -0.030 30.226 30.300 -0.072 0.000 0.870 371 R HN 0.288 nan 8.270 nan 0.000 0.451 372 M N -0.939 118.630 119.600 -0.051 0.000 3.029 372 M HA 0.337 4.818 4.480 0.002 0.000 0.267 372 M C -0.774 175.506 176.300 -0.035 0.000 1.270 372 M CA -0.015 55.261 55.300 -0.039 0.000 1.101 372 M CB 1.083 33.659 32.600 -0.040 0.000 1.266 372 M HN -0.181 nan 8.290 nan 0.000 0.503 373 S N 0.000 115.680 115.700 -0.034 0.000 2.498 373 S HA 0.000 4.471 4.470 0.002 0.000 0.327 373 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 373 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 373 S HN 0.000 nan 8.310 nan 0.000 0.517