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 3cxe_1_C DATA FIRST_RESID 8 DATA SEQUENCE ?????????? ????XXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX ???XXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX FNPPSNVTVR cNTTHcLVRW KQPRTYQKLS YLDFQYQLDV DATA SEQUENCE HRKNTQPGTE NLLINVSGDL ENRYNFPSSE PRAKHSVKIR AADVRILNWS DATA SEQUENCE SWSEAIEFG 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 8 ? HA 0.000 nan 9999.000 nan 0.000 0.000 8 ? C 0.000 9999.000 9999.000 0.005 0.000 0.000 8 ? CA 0.000 9999.000 9999.000 0.004 0.000 0.000 8 ? CB 0.000 9999.000 9999.000 0.004 0.000 0.000 219 N N 3.718 122.438 118.700 0.034 0.000 4.190 219 N HA 0.421 5.161 4.740 -0.000 0.000 0.184 219 N C -3.523 172.022 175.510 0.058 0.000 1.230 219 N CA -0.815 52.258 53.050 0.039 0.000 0.927 219 N CB 3.111 41.623 38.487 0.042 0.000 1.653 219 N HN 0.575 nan 8.380 nan 0.000 0.832 220 P HA 0.397 nan 4.420 nan 0.000 0.281 220 P C -2.701 174.625 177.300 0.042 0.000 1.249 220 P CA -1.074 62.052 63.100 0.042 0.000 0.810 220 P CB 0.880 32.596 31.700 0.025 0.000 1.008 221 P HA 0.190 nan 4.420 nan 0.000 0.289 221 P C -0.331 176.969 177.300 -0.001 0.000 1.299 221 P CA -0.182 62.921 63.100 0.005 0.000 0.766 221 P CB 0.593 32.215 31.700 -0.129 0.000 1.226 222 S N -1.973 113.740 115.700 0.021 0.000 2.841 222 S HA 0.508 4.978 4.470 -0.000 0.000 0.318 222 S C 0.241 174.868 174.600 0.046 0.000 1.127 222 S CA -0.302 57.915 58.200 0.028 0.000 0.883 222 S CB 0.793 64.014 63.200 0.034 0.000 1.271 222 S HN 0.513 nan 8.310 nan 0.000 0.567 223 N N -0.140 118.583 118.700 0.038 0.000 3.084 223 N HA -0.280 4.459 4.740 -0.000 0.000 0.197 223 N C 0.516 176.050 175.510 0.041 0.000 0.452 223 N CA 3.636 56.711 53.050 0.042 0.000 1.891 223 N CB -1.733 36.788 38.487 0.057 0.000 1.456 223 N HN 2.251 nan 8.380 nan 0.000 0.380 224 V N -4.332 115.631 119.914 0.082 0.000 5.658 224 V HA -0.208 3.912 4.120 -0.000 0.000 0.312 224 V C 0.010 176.121 176.094 0.029 0.000 0.480 224 V CA 1.537 63.876 62.300 0.065 0.000 0.684 224 V CB -3.089 28.732 31.823 -0.003 0.000 0.426 224 V HN 0.975 nan 8.190 nan 0.000 1.241 225 T N -0.149 114.423 114.554 0.029 0.000 2.884 225 T HA 0.703 5.053 4.350 -0.000 0.000 0.298 225 T C 0.246 174.950 174.700 0.005 0.000 0.998 225 T CA 0.040 62.143 62.100 0.005 0.000 1.124 225 T CB 1.914 70.781 68.868 -0.001 0.000 0.931 225 T HN 2.144 nan 8.240 nan 0.000 0.531 226 V N 0.880 120.790 119.914 -0.007 0.000 3.102 226 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 226 V C -0.880 175.212 176.094 -0.002 0.000 1.135 226 V CA -1.429 60.869 62.300 -0.003 0.000 1.022 226 V CB 2.274 34.092 31.823 -0.009 0.000 1.056 226 V HN 1.209 nan 8.190 nan 0.000 0.436 227 R N 1.485 121.990 120.500 0.008 0.000 2.634 227 R HA 0.719 5.058 4.340 -0.000 0.000 0.263 227 R C -2.079 174.238 176.300 0.028 0.000 1.060 227 R CA -0.314 55.797 56.100 0.018 0.000 0.898 227 R CB 1.849 32.158 30.300 0.015 0.000 1.253 227 R HN 0.994 nan 8.270 nan 0.000 0.461 228 c N 2.591 121.213 118.600 0.038 0.000 2.456 228 c HA 0.561 5.130 4.570 -0.000 0.000 0.325 228 c C 0.086 174.201 174.090 0.042 0.000 1.217 228 c CA -0.575 55.779 56.329 0.042 0.000 1.687 228 c CB 1.026 43.564 42.510 0.047 0.000 2.270 228 c HN 1.010 nan 8.230 nan 0.000 0.499 229 N N 0.128 118.855 118.700 0.045 0.000 2.992 229 N HA 0.336 5.076 4.740 -0.000 0.000 0.338 229 N C 0.790 176.323 175.510 0.037 0.000 1.376 229 N CA -0.141 52.933 53.050 0.041 0.000 0.778 229 N CB -0.388 38.125 38.487 0.045 0.000 1.232 229 N HN 0.430 nan 8.380 nan 0.000 0.581 230 T N -1.465 113.110 114.554 0.036 0.000 2.665 230 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 230 T C 0.927 175.638 174.700 0.018 0.000 1.035 230 T CA 2.396 64.512 62.100 0.026 0.000 1.151 230 T CB -0.635 68.249 68.868 0.027 0.000 0.862 230 T HN 0.635 nan 8.240 nan 0.000 0.438 231 T N -0.445 114.127 114.554 0.029 0.000 3.463 231 T HA 0.156 4.505 4.350 -0.000 0.000 0.203 231 T C 0.441 175.111 174.700 -0.050 0.000 0.955 231 T CA -0.389 61.694 62.100 -0.028 0.000 1.230 231 T CB -0.140 68.703 68.868 -0.042 0.000 1.392 231 T HN 0.306 nan 8.240 nan 0.000 0.361 232 H N 0.377 119.440 119.070 -0.011 0.000 2.790 232 H HA 0.263 4.818 4.556 -0.000 0.000 0.358 232 H C -0.669 174.652 175.328 -0.010 0.000 1.103 232 H CA 0.270 56.308 56.048 -0.016 0.000 1.426 232 H CB 0.277 30.029 29.762 -0.017 0.000 1.424 232 H HN 0.329 nan 8.280 nan 0.000 0.599 233 c N 5.637 124.292 118.600 0.091 0.000 2.344 233 c HA 0.231 4.801 4.570 -0.000 0.000 0.326 233 c C 0.636 174.752 174.090 0.043 0.000 1.201 233 c CA -1.029 55.331 56.329 0.051 0.000 1.410 233 c CB -0.477 42.044 42.510 0.018 0.000 2.070 233 c HN 0.630 nan 8.230 nan 0.000 0.445 234 L N 2.278 123.524 121.223 0.038 0.000 2.397 234 L HA 0.824 5.164 4.340 -0.000 0.000 0.271 234 L C -0.768 176.115 176.870 0.022 0.000 1.148 234 L CA 0.156 55.011 54.840 0.026 0.000 0.825 234 L CB 0.656 42.722 42.059 0.012 0.000 1.117 234 L HN 0.355 nan 8.230 nan 0.000 0.456 235 V N 4.286 124.222 119.914 0.036 0.000 2.357 235 V HA 0.461 4.581 4.120 -0.000 0.000 0.281 235 V C 0.244 176.376 176.094 0.064 0.000 1.015 235 V CA -0.549 61.786 62.300 0.058 0.000 0.827 235 V CB 1.016 32.880 31.823 0.068 0.000 1.018 235 V HN 0.880 nan 8.190 nan 0.000 0.432 236 R N 3.196 123.711 120.500 0.025 0.000 2.541 236 R HA 0.798 5.137 4.340 -0.000 0.000 0.254 236 R C -0.868 175.496 176.300 0.106 0.000 1.130 236 R CA -0.582 55.471 56.100 -0.078 0.000 1.152 236 R CB 1.319 31.576 30.300 -0.073 0.000 1.222 236 R HN 0.749 nan 8.270 nan 0.000 0.579 237 W N -1.513 119.723 121.300 -0.106 0.000 3.384 237 W HA 0.358 5.017 4.660 -0.000 0.000 0.309 237 W C -2.068 174.370 176.519 -0.135 0.000 1.107 237 W CA -1.077 56.182 57.345 -0.144 0.000 1.088 237 W CB 0.259 29.583 29.460 -0.227 0.000 1.382 237 W HN 0.305 nan 8.180 nan 0.000 0.564 238 K N 2.120 122.614 120.400 0.156 0.000 2.118 238 K HA 0.406 4.726 4.320 -0.000 0.000 0.254 238 K C 0.024 176.733 176.600 0.180 0.000 0.961 238 K CA -1.005 55.338 56.287 0.092 0.000 0.876 238 K CB 1.560 34.095 32.500 0.059 0.000 1.077 238 K HN 0.525 nan 8.250 nan 0.000 0.440 239 Q N 1.994 121.899 119.800 0.175 0.000 2.417 239 Q HA 0.053 4.392 4.340 -0.000 0.000 0.241 239 Q C -1.589 174.516 176.000 0.175 0.000 1.008 239 Q CA -1.494 54.462 55.803 0.254 0.000 0.901 239 Q CB 0.246 29.168 28.738 0.306 0.000 1.259 239 Q HN 0.412 nan 8.270 nan 0.000 0.489 240 P HA -0.058 nan 4.420 nan 0.000 0.196 240 P C -0.453 176.896 177.300 0.081 0.000 1.130 240 P CA 1.084 64.253 63.100 0.115 0.000 0.860 240 P CB 0.360 32.131 31.700 0.119 0.000 0.705 241 R N -4.431 116.109 120.500 0.067 0.000 3.135 241 R HA 0.505 4.845 4.340 -0.000 0.000 0.276 241 R C -1.389 174.889 176.300 -0.037 0.000 0.925 241 R CA -0.790 55.323 56.100 0.021 0.000 0.809 241 R CB -0.806 29.491 30.300 -0.006 0.000 1.511 241 R HN 0.202 nan 8.270 nan 0.000 0.486 242 T N -0.765 113.716 114.554 -0.121 0.000 0.541 242 T HA -0.037 4.313 4.350 -0.000 0.000 0.774 242 T C -0.617 173.920 174.700 -0.272 0.000 0.992 242 T CA -0.146 61.731 62.100 -0.371 0.000 4.077 242 T CB -1.160 67.304 68.868 -0.674 0.000 2.303 242 T HN 1.089 nan 8.240 nan 0.000 0.398 243 Y N -0.935 119.361 120.300 -0.007 0.000 3.039 243 Y HA -0.258 4.292 4.550 -0.000 0.000 0.427 243 Y C 0.947 176.839 175.900 -0.015 0.000 1.167 243 Y CA 1.085 59.175 58.100 -0.016 0.000 2.014 243 Y CB -0.901 37.544 38.460 -0.026 0.000 1.140 243 Y HN 1.262 nan 8.280 nan 0.000 0.608 244 Q N -0.618 119.285 119.800 0.172 0.000 2.765 244 Q HA 0.605 4.945 4.340 -0.000 0.000 0.343 244 Q C -1.116 174.896 176.000 0.020 0.000 0.744 244 Q CA -0.971 54.875 55.803 0.072 0.000 0.882 244 Q CB 1.874 30.638 28.738 0.044 0.000 1.276 244 Q HN 0.861 nan 8.270 nan 0.000 0.508 245 K N -0.357 120.036 120.400 -0.011 0.000 2.778 245 K HA -0.153 4.166 4.320 -0.000 0.000 0.687 245 K C -1.221 175.305 176.600 -0.123 0.000 2.569 245 K CA 0.831 57.085 56.287 -0.054 0.000 1.843 245 K CB -0.941 31.526 32.500 -0.055 0.000 2.761 245 K HN 0.799 nan 8.250 nan 0.000 0.161 246 L N 1.584 122.699 121.223 -0.180 0.000 2.737 246 L HA 0.087 4.427 4.340 -0.000 0.000 0.275 246 L C 0.913 177.480 176.870 -0.506 0.000 1.179 246 L CA 0.797 55.403 54.840 -0.391 0.000 0.970 246 L CB 0.159 42.005 42.059 -0.354 0.000 1.268 246 L HN 0.588 nan 8.230 nan 0.000 0.485 247 S N 1.129 116.478 115.700 -0.585 0.000 3.039 247 S HA 0.280 4.749 4.470 -0.000 0.000 0.251 247 S C -0.396 174.038 174.600 -0.276 0.000 1.064 247 S CA -0.215 57.776 58.200 -0.348 0.000 0.822 247 S CB -0.072 63.053 63.200 -0.126 0.000 0.802 247 S HN 0.687 nan 8.310 nan 0.000 0.519 248 Y N 1.822 122.108 120.300 -0.023 0.000 2.654 248 Y HA -0.186 4.363 4.550 -0.000 0.000 0.054 248 Y C -0.918 174.913 175.900 -0.115 0.000 1.828 248 Y CA -0.830 57.241 58.100 -0.048 0.000 1.303 248 Y CB -1.385 37.049 38.460 -0.044 0.000 1.953 248 Y HN 0.156 nan 8.280 nan 0.000 0.278 249 L N 2.836 124.047 121.223 -0.019 0.000 2.313 249 L HA 0.815 5.155 4.340 -0.000 0.000 0.268 249 L C -0.242 176.370 176.870 -0.431 0.000 1.010 249 L CA -0.887 53.790 54.840 -0.273 0.000 0.814 249 L CB 1.241 43.065 42.059 -0.393 0.000 1.304 249 L HN 0.461 nan 8.230 nan 0.000 0.441 250 D N -0.997 119.097 120.400 -0.510 0.000 2.481 250 D HA 0.651 5.291 4.640 -0.000 0.000 0.244 250 D C -0.861 175.130 176.300 -0.516 0.000 1.057 250 D CA -0.421 53.313 54.000 -0.443 0.000 0.848 250 D CB 1.259 41.966 40.800 -0.156 0.000 1.388 250 D HN 0.213 nan 8.370 nan 0.000 0.475 251 F N -0.477 119.597 119.950 0.207 0.000 2.611 251 F HA 0.664 5.191 4.527 -0.000 0.000 0.374 251 F C 0.460 176.425 175.800 0.275 0.000 1.110 251 F CA -0.802 57.330 58.000 0.220 0.000 1.090 251 F CB 1.061 40.116 39.000 0.091 0.000 1.388 251 F HN 0.554 nan 8.300 nan 0.000 0.501 252 Q N 0.057 120.078 119.800 0.368 0.000 2.702 252 Q HA 0.604 4.944 4.340 -0.000 0.000 0.289 252 Q C -2.268 173.781 176.000 0.082 0.000 0.923 252 Q CA -1.013 54.829 55.803 0.066 0.000 0.787 252 Q CB 2.837 31.530 28.738 -0.074 0.000 1.476 252 Q HN 0.699 nan 8.270 nan 0.000 0.402 253 Y N -1.682 118.678 120.300 0.100 0.000 2.641 253 Y HA 0.511 5.061 4.550 -0.000 0.000 0.333 253 Y C -1.686 174.357 175.900 0.237 0.000 1.174 253 Y CA -1.020 57.215 58.100 0.226 0.000 1.057 253 Y CB 1.435 39.962 38.460 0.111 0.000 1.322 253 Y HN 0.915 nan 8.280 nan 0.000 0.457 254 Q N 2.218 122.282 119.800 0.440 0.000 2.266 254 Q HA 0.703 5.043 4.340 -0.000 0.000 0.261 254 Q C -1.777 174.268 176.000 0.075 0.000 0.985 254 Q CA -0.998 54.887 55.803 0.136 0.000 0.873 254 Q CB 1.707 30.370 28.738 -0.124 0.000 1.306 254 Q HN 0.901 nan 8.270 nan 0.000 0.447 255 L N 4.089 125.295 121.223 -0.029 0.000 2.435 255 L HA 0.223 4.563 4.340 -0.000 0.000 0.253 255 L C 0.197 177.018 176.870 -0.083 0.000 1.087 255 L CA -0.567 54.222 54.840 -0.085 0.000 0.950 255 L CB 0.737 42.619 42.059 -0.294 0.000 1.304 255 L HN 0.843 nan 8.230 nan 0.000 0.453 256 D N 1.652 122.002 120.400 -0.082 0.000 2.103 256 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 256 D C 1.573 177.817 176.300 -0.094 0.000 0.997 256 D CA 1.996 55.929 54.000 -0.112 0.000 0.833 256 D CB 0.484 41.192 40.800 -0.153 0.000 0.961 256 D HN 0.262 nan 8.370 nan 0.000 0.447 257 V N -2.854 117.011 119.914 -0.081 0.000 1.158 257 V HA -0.331 3.789 4.120 -0.000 0.000 0.095 257 V C 0.508 176.547 176.094 -0.091 0.000 2.466 257 V CA 1.466 63.614 62.300 -0.253 0.000 3.327 257 V CB -1.997 29.669 31.823 -0.262 0.000 1.301 257 V HN 0.590 nan 8.190 nan 0.000 1.107 258 H N -0.975 117.997 119.070 -0.164 0.000 2.936 258 H HA -0.176 4.379 4.556 -0.000 0.000 0.276 258 H C 1.194 176.460 175.328 -0.105 0.000 1.216 258 H CA 1.572 57.548 56.048 -0.120 0.000 1.132 258 H CB -0.958 28.741 29.762 -0.105 0.000 1.303 258 H HN 0.756 nan 8.280 nan 0.000 0.370 259 R N 0.336 120.803 120.500 -0.054 0.000 2.509 259 R HA 0.251 4.591 4.340 -0.000 0.000 0.297 259 R C -0.254 176.006 176.300 -0.067 0.000 0.951 259 R CA 0.056 56.126 56.100 -0.050 0.000 1.103 259 R CB 0.908 31.183 30.300 -0.042 0.000 1.283 259 R HN 0.206 nan 8.270 nan 0.000 0.534 260 K N 1.705 122.045 120.400 -0.101 0.000 5.099 260 K HA -0.115 4.205 4.320 -0.000 0.000 0.704 260 K C -1.111 175.432 176.600 -0.095 0.000 2.391 260 K CA -0.109 56.112 56.287 -0.109 0.000 1.857 260 K CB -0.389 32.060 32.500 -0.086 0.000 3.037 260 K HN 0.306 nan 8.250 nan 0.000 0.160 261 N N -1.264 117.368 118.700 -0.114 0.000 6.901 261 N HA -0.181 4.559 4.740 -0.000 0.000 0.422 261 N C 0.177 175.631 175.510 -0.093 0.000 0.947 261 N CA 1.302 54.293 53.050 -0.098 0.000 1.386 261 N CB -0.952 37.495 38.487 -0.068 0.000 0.815 261 N HN 0.924 nan 8.380 nan 0.000 0.301 262 T N -3.883 110.627 114.554 -0.074 0.000 3.680 262 T HA 0.246 4.596 4.350 -0.000 0.000 0.212 262 T C 0.363 175.046 174.700 -0.029 0.000 0.820 262 T CA 0.987 63.053 62.100 -0.056 0.000 1.037 262 T CB 1.130 69.950 68.868 -0.080 0.000 1.004 262 T HN 0.765 nan 8.240 nan 0.000 0.339 263 Q N 0.352 120.134 119.800 -0.030 0.000 1.176 263 Q HA -0.064 4.275 4.340 -0.000 0.000 0.259 263 Q C -2.502 173.492 176.000 -0.011 0.000 0.999 263 Q CA 0.281 56.074 55.803 -0.016 0.000 0.902 263 Q CB -2.542 26.192 28.738 -0.007 0.000 3.054 263 Q HN 0.506 nan 8.270 nan 0.000 0.402 264 P HA 0.164 nan 4.420 nan 0.000 0.269 264 P C 0.425 177.727 177.300 0.004 0.000 1.252 264 P CA 0.791 63.889 63.100 -0.003 0.000 0.780 264 P CB 0.608 32.311 31.700 0.006 0.000 0.829 265 G N 2.486 111.285 108.800 -0.003 0.000 2.844 265 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.211 265 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.211 265 G C 0.336 175.240 174.900 0.007 0.000 1.368 265 G CA 1.076 46.191 45.100 0.025 0.000 0.815 265 G HN 0.552 nan 8.290 nan 0.000 0.649 266 T N -0.098 114.424 114.554 -0.054 0.000 4.152 266 T HA 0.254 4.604 4.350 -0.000 0.000 0.237 266 T C 0.120 174.743 174.700 -0.128 0.000 0.971 266 T CA -0.072 61.967 62.100 -0.101 0.000 1.328 266 T CB -0.462 68.252 68.868 -0.256 0.000 0.912 266 T HN 0.425 nan 8.240 nan 0.000 0.587 267 E N 2.969 123.130 120.200 -0.064 0.000 2.186 267 E HA -0.278 4.072 4.350 -0.000 0.000 0.219 267 E C 0.003 176.586 176.600 -0.028 0.000 1.380 267 E CA 0.977 57.354 56.400 -0.038 0.000 0.712 267 E CB -0.970 28.705 29.700 -0.042 0.000 1.120 267 E HN 0.897 nan 8.360 nan 0.000 0.354 268 N N -1.576 117.119 118.700 -0.009 0.000 6.033 268 N HA -0.257 4.483 4.740 -0.000 0.000 0.390 268 N C -0.150 175.378 175.510 0.030 0.000 0.990 268 N CA 1.219 54.316 53.050 0.079 0.000 2.241 268 N CB -0.375 38.228 38.487 0.194 0.000 0.663 268 N HN 0.286 nan 8.380 nan 0.000 0.622 269 L N 0.225 121.542 121.223 0.156 0.000 2.568 269 L HA 0.327 4.667 4.340 -0.000 0.000 0.262 269 L C -0.570 176.460 176.870 0.267 0.000 0.980 269 L CA -0.615 54.357 54.840 0.219 0.000 0.882 269 L CB 1.055 43.367 42.059 0.422 0.000 1.198 269 L HN 0.417 nan 8.230 nan 0.000 0.425 270 L N 4.061 125.356 121.223 0.120 0.000 2.268 270 L HA 0.713 5.053 4.340 -0.000 0.000 0.289 270 L C -0.237 176.662 176.870 0.047 0.000 1.064 270 L CA -0.430 54.436 54.840 0.044 0.000 0.824 270 L CB 0.301 42.349 42.059 -0.019 0.000 1.202 270 L HN 0.364 nan 8.230 nan 0.000 0.433 271 I N 0.353 120.979 120.570 0.094 0.000 3.334 271 I HA 0.383 4.553 4.170 -0.000 0.000 0.316 271 I C -0.851 175.322 176.117 0.094 0.000 1.251 271 I CA -0.834 60.507 61.300 0.068 0.000 0.929 271 I CB 1.977 40.052 38.000 0.124 0.000 1.317 271 I HN 0.324 nan 8.210 nan 0.000 0.479 272 N N 1.606 120.329 118.700 0.039 0.000 3.324 272 N HA 0.256 4.996 4.740 -0.000 0.000 0.302 272 N C -0.251 175.308 175.510 0.082 0.000 1.360 272 N CA -0.179 52.937 53.050 0.110 0.000 1.190 272 N CB 0.298 38.831 38.487 0.076 0.000 1.462 272 N HN 0.372 nan 8.380 nan 0.000 0.532 273 V N 0.964 120.952 119.914 0.123 0.000 2.519 273 V HA -0.105 4.015 4.120 -0.000 0.000 0.258 273 V C 1.478 177.501 176.094 -0.119 0.000 0.989 273 V CA 0.542 62.783 62.300 -0.097 0.000 1.170 273 V CB -1.483 30.147 31.823 -0.322 0.000 1.066 273 V HN 0.790 nan 8.190 nan 0.000 0.469 274 S N 3.982 119.620 115.700 -0.103 0.000 4.155 274 S HA -0.264 4.205 4.470 -0.000 0.000 0.604 274 S C 1.491 176.070 174.600 -0.035 0.000 1.871 274 S CA 2.056 60.201 58.200 -0.092 0.000 4.248 274 S CB -1.478 61.625 63.200 -0.162 0.000 0.206 274 S HN 2.495 nan 8.310 nan 0.000 0.460 275 G N 0.882 109.661 108.800 -0.036 0.000 2.545 275 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.195 275 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.195 275 G C 0.293 175.184 174.900 -0.015 0.000 1.009 275 G CA 1.156 46.253 45.100 -0.005 0.000 0.703 275 G HN 1.782 nan 8.290 nan 0.000 0.479 276 D N -1.289 119.090 120.400 -0.036 0.000 1.756 276 D HA 0.095 4.735 4.640 -0.000 0.000 0.648 276 D C 1.701 177.969 176.300 -0.053 0.000 0.769 276 D CA 0.581 54.560 54.000 -0.035 0.000 1.133 276 D CB -0.208 40.581 40.800 -0.019 0.000 1.444 276 D HN 0.437 nan 8.370 nan 0.000 0.482 277 L N 0.278 121.464 121.223 -0.061 0.000 2.496 277 L HA 0.260 4.600 4.340 -0.000 0.000 0.189 277 L C 0.143 176.947 176.870 -0.111 0.000 1.308 277 L CA -0.177 54.621 54.840 -0.068 0.000 0.912 277 L CB -0.517 41.513 42.059 -0.050 0.000 1.148 277 L HN -0.178 nan 8.230 nan 0.000 0.537 278 E N 2.680 122.811 120.200 -0.115 0.000 2.900 278 E HA -0.093 4.257 4.350 -0.000 0.000 0.259 278 E C -0.605 175.845 176.600 -0.250 0.000 0.918 278 E CA 0.365 56.679 56.400 -0.142 0.000 0.960 278 E CB -0.288 29.341 29.700 -0.117 0.000 0.908 278 E HN 0.289 nan 8.360 nan 0.000 0.511 279 N N 2.436 121.015 118.700 -0.201 0.000 2.835 279 N HA 0.357 5.097 4.740 -0.000 0.000 0.293 279 N C -0.123 175.240 175.510 -0.246 0.000 1.345 279 N CA -0.361 52.546 53.050 -0.239 0.000 0.760 279 N CB 0.520 38.953 38.487 -0.090 0.000 1.130 279 N HN 0.193 nan 8.380 nan 0.000 0.441 280 R N 0.168 120.677 120.500 0.014 0.000 2.879 280 R HA 0.045 4.385 4.340 -0.000 0.000 0.291 280 R C -0.566 176.010 176.300 0.460 0.000 1.246 280 R CA -0.305 55.970 56.100 0.291 0.000 1.083 280 R CB 0.011 30.635 30.300 0.541 0.000 1.274 280 R HN 0.739 nan 8.270 nan 0.000 0.393 281 Y N 2.289 122.694 120.300 0.176 0.000 2.860 281 Y HA -0.514 4.036 4.550 -0.000 0.000 0.497 281 Y C -0.583 175.441 175.900 0.207 0.000 0.962 281 Y CA 2.104 60.308 58.100 0.174 0.000 3.144 281 Y CB -1.769 36.801 38.460 0.183 0.000 0.781 281 Y HN 0.880 nan 8.280 nan 0.000 0.559 282 N N -1.520 116.916 118.700 -0.441 0.000 2.400 282 N HA -0.216 4.524 4.740 -0.000 0.000 0.278 282 N C -1.033 174.342 175.510 -0.225 0.000 1.405 282 N CA 0.417 53.335 53.050 -0.220 0.000 0.709 282 N CB -1.390 37.121 38.487 0.040 0.000 0.896 282 N HN 0.516 nan 8.380 nan 0.000 0.495 283 F N 3.313 123.030 119.950 -0.389 0.000 2.477 283 F HA 0.037 4.564 4.527 -0.000 0.000 0.392 283 F C -1.232 174.468 175.800 -0.166 0.000 1.028 283 F CA -0.973 56.905 58.000 -0.202 0.000 1.069 283 F CB 0.354 39.281 39.000 -0.121 0.000 0.970 283 F HN 0.285 nan 8.300 nan 0.000 0.540 284 P HA 0.055 nan 4.420 nan 0.000 0.270 284 P C -0.622 176.555 177.300 -0.205 0.000 1.242 284 P CA 0.080 62.956 63.100 -0.372 0.000 0.768 284 P CB 0.952 32.260 31.700 -0.654 0.000 0.820 285 S N 1.847 117.473 115.700 -0.123 0.000 2.566 285 S HA 0.566 5.036 4.470 -0.000 0.000 0.277 285 S C 0.371 174.940 174.600 -0.051 0.000 1.150 285 S CA -0.476 57.691 58.200 -0.055 0.000 1.032 285 S CB 0.776 63.945 63.200 -0.052 0.000 1.157 285 S HN 0.519 nan 8.310 nan 0.000 0.507 286 S N -1.280 114.411 115.700 -0.015 0.000 2.732 286 S HA 0.400 4.870 4.470 -0.000 0.000 0.293 286 S C 0.450 175.056 174.600 0.011 0.000 1.159 286 S CA -0.590 57.608 58.200 -0.003 0.000 0.847 286 S CB 1.328 64.535 63.200 0.013 0.000 1.169 286 S HN 0.684 nan 8.310 nan 0.000 0.501 287 E N 0.731 120.938 120.200 0.012 0.000 2.024 287 E HA 0.139 4.489 4.350 -0.000 0.000 0.190 287 E C -1.660 174.951 176.600 0.020 0.000 0.974 287 E CA 0.195 56.603 56.400 0.014 0.000 0.810 287 E CB -0.836 28.869 29.700 0.007 0.000 0.775 287 E HN 0.443 nan 8.360 nan 0.000 0.453 288 P HA -0.113 nan 4.420 nan 0.000 0.268 288 P C -0.825 176.499 177.300 0.041 0.000 1.189 288 P CA 0.581 63.695 63.100 0.022 0.000 0.771 288 P CB 0.218 31.932 31.700 0.023 0.000 0.822 289 R N 0.054 120.574 120.500 0.033 0.000 2.544 289 R HA -0.148 4.192 4.340 -0.000 0.000 0.227 289 R C 0.052 176.415 176.300 0.105 0.000 0.776 289 R CA 0.516 56.644 56.100 0.047 0.000 0.538 289 R CB -1.778 28.545 30.300 0.039 0.000 1.265 289 R HN 0.535 nan 8.270 nan 0.000 0.528 290 A N 2.523 125.400 122.820 0.096 0.000 2.922 290 A HA 0.285 4.604 4.320 -0.000 0.000 0.298 290 A C 0.117 177.828 177.584 0.212 0.000 1.588 290 A CA -0.185 51.941 52.037 0.148 0.000 1.288 290 A CB 0.231 19.287 19.000 0.094 0.000 1.130 290 A HN 0.345 nan 8.150 nan 0.000 0.557 291 K N 1.868 122.443 120.400 0.292 0.000 2.619 291 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 291 K C -1.498 175.219 176.600 0.195 0.000 0.987 291 K CA -0.315 56.118 56.287 0.243 0.000 0.844 291 K CB 0.468 33.040 32.500 0.119 0.000 1.237 291 K HN 0.592 nan 8.250 nan 0.000 0.447 292 H N -0.079 119.010 119.070 0.033 0.000 2.943 292 H HA 0.725 5.280 4.556 -0.000 0.000 0.323 292 H C -0.940 174.397 175.328 0.014 0.000 1.296 292 H CA -0.693 55.365 56.048 0.017 0.000 1.155 292 H CB 2.244 32.002 29.762 -0.007 0.000 1.882 292 H HN 0.599 nan 8.280 nan 0.000 0.553 293 S N 0.170 115.957 115.700 0.145 0.000 2.542 293 S HA 0.734 5.204 4.470 -0.000 0.000 0.293 293 S C -1.256 173.367 174.600 0.037 0.000 1.089 293 S CA -0.798 57.448 58.200 0.075 0.000 0.961 293 S CB 1.955 65.202 63.200 0.078 0.000 1.062 293 S HN 0.352 nan 8.310 nan 0.000 0.483 294 V N 2.732 122.652 119.914 0.010 0.000 2.655 294 V HA 0.515 4.635 4.120 -0.000 0.000 0.301 294 V C -0.732 175.369 176.094 0.011 0.000 1.082 294 V CA -0.873 61.431 62.300 0.008 0.000 0.899 294 V CB 1.698 33.513 31.823 -0.014 0.000 1.014 294 V HN 0.977 nan 8.190 nan 0.000 0.429 295 K N 4.779 125.221 120.400 0.070 0.000 2.444 295 K HA 0.907 5.227 4.320 -0.000 0.000 0.252 295 K C -1.417 175.416 176.600 0.390 0.000 0.993 295 K CA -0.880 55.514 56.287 0.179 0.000 0.847 295 K CB 3.590 36.168 32.500 0.130 0.000 1.340 295 K HN 0.563 nan 8.250 nan 0.000 0.446 296 I N 0.292 121.068 120.570 0.345 0.000 3.006 296 I HA 0.471 4.640 4.170 -0.000 0.000 0.306 296 I C -1.574 174.473 176.117 -0.117 0.000 1.250 296 I CA -0.848 60.493 61.300 0.068 0.000 0.996 296 I CB 2.269 40.079 38.000 -0.317 0.000 1.261 296 I HN 0.892 nan 8.210 nan 0.000 0.442 297 R N 4.480 124.843 120.500 -0.229 0.000 2.766 297 R HA 0.926 5.266 4.340 -0.000 0.000 0.270 297 R C -1.886 174.517 176.300 0.172 0.000 1.035 297 R CA -0.908 55.083 56.100 -0.183 0.000 0.911 297 R CB 1.744 31.708 30.300 -0.560 0.000 1.243 297 R HN 0.576 nan 8.270 nan 0.000 0.460 298 A N 0.088 123.050 122.820 0.236 0.000 2.486 298 A HA 0.995 5.315 4.320 -0.000 0.000 0.289 298 A C -1.258 176.293 177.584 -0.055 0.000 1.176 298 A CA -0.202 51.996 52.037 0.269 0.000 0.757 298 A CB 1.932 21.152 19.000 0.366 0.000 1.337 298 A HN 1.241 nan 8.150 nan 0.000 0.423 299 A N -0.312 122.305 122.820 -0.339 0.000 2.515 299 A HA 0.596 4.916 4.320 -0.000 0.000 0.292 299 A C -2.083 175.238 177.584 -0.439 0.000 1.065 299 A CA -0.322 51.383 52.037 -0.554 0.000 0.641 299 A CB 0.619 18.833 19.000 -1.310 0.000 1.306 299 A HN 0.848 nan 8.150 nan 0.000 0.441 300 D N 0.286 120.459 120.400 -0.379 0.000 2.274 300 D HA 0.344 4.984 4.640 -0.000 0.000 0.239 300 D C 0.996 177.128 176.300 -0.280 0.000 1.104 300 D CA 0.384 54.223 54.000 -0.268 0.000 0.840 300 D CB 1.745 42.427 40.800 -0.197 0.000 1.100 300 D HN 0.561 nan 8.370 nan 0.000 0.477 301 V N 5.422 125.200 119.914 -0.226 0.000 2.568 301 V HA -0.214 3.906 4.120 -0.000 0.000 0.253 301 V C 1.970 177.982 176.094 -0.135 0.000 1.072 301 V CA 1.869 64.061 62.300 -0.180 0.000 1.084 301 V CB -0.199 31.557 31.823 -0.112 0.000 0.676 301 V HN 0.523 nan 8.190 nan 0.000 0.469 302 R N -0.530 119.894 120.500 -0.125 0.000 2.062 302 R HA 0.179 4.518 4.340 -0.000 0.000 0.226 302 R C 0.361 176.596 176.300 -0.108 0.000 1.125 302 R CA 1.149 57.189 56.100 -0.100 0.000 0.966 302 R CB 0.102 30.346 30.300 -0.094 0.000 0.861 302 R HN 0.466 nan 8.270 nan 0.000 0.433 303 I N 1.754 122.241 120.570 -0.138 0.000 2.517 303 I HA 0.155 4.324 4.170 -0.000 0.000 0.280 303 I C -1.245 174.755 176.117 -0.195 0.000 1.061 303 I CA -1.333 59.887 61.300 -0.134 0.000 1.091 303 I CB 1.516 39.454 38.000 -0.104 0.000 1.205 303 I HN -0.065 nan 8.210 nan 0.000 0.459 304 L N 4.439 125.520 121.223 -0.237 0.000 2.328 304 L HA 0.552 4.891 4.340 -0.000 0.000 0.280 304 L C -0.671 175.986 176.870 -0.355 0.000 1.111 304 L CA -0.032 54.544 54.840 -0.439 0.000 0.909 304 L CB -0.744 40.947 42.059 -0.613 0.000 1.277 304 L HN 0.555 nan 8.230 nan 0.000 0.433 305 N N 3.280 121.816 118.700 -0.274 0.000 2.439 305 N HA 0.322 5.061 4.740 -0.000 0.000 0.249 305 N C -0.485 174.929 175.510 -0.160 0.000 1.003 305 N CA -0.572 52.401 53.050 -0.128 0.000 0.942 305 N CB 0.888 39.344 38.487 -0.051 0.000 1.115 305 N HN 0.489 nan 8.380 nan 0.000 0.505 306 W N 1.162 122.426 121.300 -0.060 0.000 1.924 306 W HA 0.274 4.933 4.660 -0.000 0.000 0.363 306 W C 0.874 177.334 176.519 -0.098 0.000 1.435 306 W CA -0.161 57.124 57.345 -0.100 0.000 1.497 306 W CB 0.530 29.904 29.460 -0.144 0.000 1.263 306 W HN 0.183 nan 8.180 nan 0.000 0.667 307 S N 1.069 116.868 115.700 0.165 0.000 2.776 307 S HA 0.344 4.813 4.470 -0.000 0.000 0.284 307 S C -0.614 173.963 174.600 -0.038 0.000 1.160 307 S CA -0.597 57.633 58.200 0.049 0.000 1.051 307 S CB 0.420 63.644 63.200 0.040 0.000 1.037 307 S HN 0.672 nan 8.310 nan 0.000 0.485 308 S N 3.776 119.461 115.700 -0.024 0.000 4.557 308 S HA -0.195 4.275 4.470 -0.000 0.000 0.783 308 S C 0.244 174.827 174.600 -0.030 0.000 1.193 308 S CA 0.890 59.097 58.200 0.011 0.000 1.167 308 S CB -0.344 62.889 63.200 0.055 0.000 2.192 308 S HN 0.636 nan 8.310 nan 0.000 0.319 309 W N 3.509 124.823 121.300 0.023 0.000 1.777 309 W HA 0.517 5.177 4.660 -0.000 0.000 0.376 309 W C 1.144 177.656 176.519 -0.011 0.000 1.628 309 W CA 0.327 57.672 57.345 0.001 0.000 1.760 309 W CB 0.140 29.589 29.460 -0.018 0.000 1.367 309 W HN 1.002 nan 8.180 nan 0.000 0.722 310 S N -1.169 114.704 115.700 0.287 0.000 2.595 310 S HA 0.544 5.014 4.470 -0.000 0.000 0.281 310 S C -1.317 173.340 174.600 0.096 0.000 1.117 310 S CA -1.229 57.047 58.200 0.127 0.000 0.873 310 S CB 1.721 64.950 63.200 0.047 0.000 1.108 310 S HN 0.460 nan 8.310 nan 0.000 0.477 311 E N 0.513 120.740 120.200 0.046 0.000 2.156 311 E HA 0.646 4.996 4.350 -0.000 0.000 0.279 311 E C -0.793 175.807 176.600 -0.000 0.000 0.965 311 E CA -1.112 55.300 56.400 0.019 0.000 0.789 311 E CB 1.707 31.414 29.700 0.012 0.000 1.098 311 E HN 0.912 nan 8.360 nan 0.000 0.397 312 A N 3.895 126.709 122.820 -0.010 0.000 2.601 312 A HA 0.215 4.534 4.320 -0.000 0.000 0.292 312 A C -0.013 177.551 177.584 -0.032 0.000 1.284 312 A CA -0.487 51.533 52.037 -0.028 0.000 0.893 312 A CB -0.525 18.458 19.000 -0.030 0.000 1.440 312 A HN 0.669 nan 8.150 nan 0.000 0.510 313 I N 1.197 121.742 120.570 -0.042 0.000 2.186 313 I HA -0.043 4.127 4.170 -0.000 0.000 0.228 313 I C 1.204 177.268 176.117 -0.088 0.000 1.062 313 I CA 0.994 62.271 61.300 -0.039 0.000 1.347 313 I CB -0.450 37.524 38.000 -0.043 0.000 1.122 313 I HN 0.875 nan 8.210 nan 0.000 0.402 314 E N 2.064 122.148 120.200 -0.194 0.000 4.502 314 E HA -0.289 4.061 4.350 -0.000 0.000 0.397 314 E C -0.146 176.295 176.600 -0.264 0.000 0.697 314 E CA 0.721 56.878 56.400 -0.405 0.000 1.340 314 E CB -0.553 28.889 29.700 -0.430 0.000 0.618 314 E HN 0.367 nan 8.360 nan 0.000 0.376 315 F N 1.747 121.702 119.950 0.008 0.000 2.090 315 F HA 0.572 5.098 4.527 -0.000 0.000 0.283 315 F C 1.474 177.295 175.800 0.035 0.000 1.388 315 F CA 0.732 58.745 58.000 0.021 0.000 1.117 315 F CB -0.985 38.017 39.000 0.003 0.000 1.010 315 F HN 0.880 nan 8.300 nan 0.000 0.523 316 G N 0.000 109.098 108.800 0.496 0.000 5.446 316 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 316 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 316 G CA 0.000 45.251 45.100 0.251 0.000 0.502 316 G HN 0.000 nan 8.290 nan 0.000 0.925