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 3jv5_1_C DATA FIRST_RESID 227 DATA SEQUENCE NLKISRMDKT AGSVRGGDEV YLLCDKVQKD DIEVRFYEDD ENGWQAFGDF DATA SEQUENCE SPTDVHKQYA IVFRTPPYHK MKIERPVTVF LQLKRKRGGD VSDSKQFTYY DATA SEQUENCE PL 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 227 N HA 0.000 nan 4.740 nan 0.000 0.220 227 N C 0.000 175.508 175.510 -0.003 0.000 1.280 227 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 227 N CB 0.000 38.488 38.487 0.002 0.000 1.341 228 L N 2.401 123.619 121.223 -0.008 0.000 2.331 228 L HA 0.374 4.716 4.340 0.003 0.000 0.278 228 L C -0.185 176.688 176.870 0.005 0.000 1.106 228 L CA 0.141 54.976 54.840 -0.008 0.000 0.824 228 L CB 0.846 42.895 42.059 -0.016 0.000 1.142 228 L HN 0.522 nan 8.230 nan 0.000 0.443 229 K N 4.093 124.502 120.400 0.016 0.000 2.525 229 K HA 0.525 4.847 4.320 0.003 0.000 0.254 229 K C -1.390 175.233 176.600 0.039 0.000 0.934 229 K CA -0.335 55.969 56.287 0.029 0.000 0.802 229 K CB 1.405 33.929 32.500 0.039 0.000 1.295 229 K HN 0.408 nan 8.250 nan 0.000 0.433 230 I N 4.103 124.697 120.570 0.039 0.000 2.312 230 I HA 0.193 4.365 4.170 0.003 0.000 0.290 230 I C 0.510 176.661 176.117 0.057 0.000 1.008 230 I CA -0.432 60.896 61.300 0.048 0.000 1.226 230 I CB 1.774 39.799 38.000 0.042 0.000 1.371 230 I HN 0.690 nan 8.210 nan 0.000 0.468 231 S N 6.086 121.826 115.700 0.068 0.000 2.362 231 S HA 0.068 4.540 4.470 0.003 0.000 0.221 231 S C 0.572 175.206 174.600 0.057 0.000 1.032 231 S CA 0.642 58.879 58.200 0.062 0.000 0.973 231 S CB 0.088 63.328 63.200 0.068 0.000 0.849 231 S HN 0.762 nan 8.310 nan 0.000 0.465 232 R N 0.020 120.560 120.500 0.067 0.000 2.709 232 R HA 0.521 4.863 4.340 0.003 0.000 0.270 232 R C -1.752 174.599 176.300 0.086 0.000 1.038 232 R CA -0.880 55.258 56.100 0.065 0.000 0.872 232 R CB 0.793 31.123 30.300 0.049 0.000 1.259 232 R HN 0.254 nan 8.270 nan 0.000 0.473 233 M N -0.183 119.470 119.600 0.088 0.000 2.518 233 M HA 0.409 4.890 4.480 0.003 0.000 0.300 233 M C -0.464 175.894 176.300 0.096 0.000 1.175 233 M CA -0.870 54.502 55.300 0.119 0.000 0.890 233 M CB 2.222 34.920 32.600 0.163 0.000 1.710 233 M HN 0.654 nan 8.290 nan 0.000 0.453 234 D N 1.736 122.205 120.400 0.114 0.000 2.133 234 D HA -0.091 4.551 4.640 0.003 0.000 0.192 234 D C -0.236 176.086 176.300 0.037 0.000 1.001 234 D CA 2.011 56.047 54.000 0.060 0.000 0.844 234 D CB 0.457 41.313 40.800 0.093 0.000 0.944 234 D HN 0.604 nan 8.370 nan 0.000 0.447 235 K N -2.675 117.775 120.400 0.082 0.000 2.480 235 K HA 0.420 4.742 4.320 0.003 0.000 0.258 235 K C -0.096 176.543 176.600 0.065 0.000 0.990 235 K CA -0.158 56.159 56.287 0.050 0.000 0.857 235 K CB 2.152 34.691 32.500 0.066 0.000 1.384 235 K HN -0.062 nan 8.250 nan 0.000 0.446 236 T N -2.715 111.768 114.554 -0.118 0.000 3.058 236 T HA 0.522 4.874 4.350 0.003 0.000 0.278 236 T C 0.053 174.264 174.700 -0.815 0.000 0.974 236 T CA -0.228 61.701 62.100 -0.284 0.000 0.893 236 T CB 0.508 69.277 68.868 -0.165 0.000 1.138 236 T HN 0.574 nan 8.240 nan 0.000 0.529 237 A N -0.466 121.875 122.820 -0.798 0.000 2.602 237 A HA 0.991 5.313 4.320 0.003 0.000 0.290 237 A C -0.242 177.114 177.584 -0.380 0.000 1.114 237 A CA -0.433 51.131 52.037 -0.788 0.000 0.683 237 A CB 1.220 20.064 19.000 -0.260 0.000 1.281 237 A HN 1.114 nan 8.150 nan 0.000 0.416 238 G N -0.967 107.777 108.800 -0.092 0.000 2.349 238 G HA2 0.577 4.539 3.960 0.003 0.000 0.294 238 G HA3 0.577 4.539 3.960 0.003 0.000 0.294 238 G C -0.641 174.415 174.900 0.259 0.000 1.380 238 G CA 0.301 45.481 45.100 0.134 0.000 0.811 238 G HN 1.578 nan 8.290 nan 0.000 0.519 239 S N -1.008 114.833 115.700 0.234 0.000 2.549 239 S HA 0.187 4.659 4.470 0.003 0.000 0.283 239 S C 1.619 176.435 174.600 0.361 0.000 1.320 239 S CA 0.252 58.598 58.200 0.244 0.000 1.058 239 S CB 1.291 64.582 63.200 0.151 0.000 0.882 239 S HN 1.535 nan 8.310 nan 0.000 0.498 240 V N 5.991 126.087 119.914 0.302 0.000 2.828 240 V HA -0.097 4.025 4.120 0.003 0.000 0.260 240 V C 2.292 178.441 176.094 0.091 0.000 1.101 240 V CA 2.208 64.612 62.300 0.174 0.000 1.123 240 V CB -0.657 31.166 31.823 0.001 0.000 0.704 240 V HN 0.894 nan 8.190 nan 0.000 0.493 241 R N -0.470 120.110 120.500 0.132 0.000 2.313 241 R HA 0.245 4.587 4.340 0.003 0.000 0.199 241 R C 1.155 177.532 176.300 0.128 0.000 0.958 241 R CA 0.749 56.906 56.100 0.095 0.000 1.047 241 R CB -0.195 30.151 30.300 0.077 0.000 0.955 241 R HN 0.641 nan 8.270 nan 0.000 0.481 242 G N -1.277 107.653 108.800 0.217 0.000 2.697 242 G HA2 -0.155 3.807 3.960 0.003 0.000 0.240 242 G HA3 -0.155 3.807 3.960 0.003 0.000 0.240 242 G C 0.541 175.519 174.900 0.130 0.000 1.346 242 G CA -0.390 44.833 45.100 0.204 0.000 0.887 242 G HN 0.779 nan 8.290 nan 0.000 0.569 243 G N -1.715 107.141 108.800 0.094 0.000 2.179 243 G HA2 -0.169 3.793 3.960 0.003 0.000 0.260 243 G HA3 -0.169 3.793 3.960 0.003 0.000 0.260 243 G C 0.071 175.003 174.900 0.054 0.000 0.977 243 G CA 1.157 46.299 45.100 0.070 0.000 0.641 243 G HN 1.250 nan 8.290 nan 0.000 0.533 244 D N 0.793 121.227 120.400 0.058 0.000 2.264 244 D HA 0.386 5.028 4.640 0.003 0.000 0.250 244 D C 0.375 176.644 176.300 -0.052 0.000 1.113 244 D CA -0.082 53.941 54.000 0.038 0.000 0.871 244 D CB 1.418 42.280 40.800 0.103 0.000 1.167 244 D HN 0.506 nan 8.370 nan 0.000 0.447 245 E N 1.428 121.600 120.200 -0.047 0.000 2.229 245 E HA 0.331 4.683 4.350 0.003 0.000 0.283 245 E C -1.234 175.299 176.600 -0.111 0.000 1.030 245 E CA -0.532 55.804 56.400 -0.106 0.000 0.836 245 E CB 0.911 30.622 29.700 0.018 0.000 1.068 245 E HN 0.057 nan 8.360 nan 0.000 0.401 246 V N 5.442 125.138 119.914 -0.363 0.000 2.588 246 V HA 0.235 4.357 4.120 0.003 0.000 0.304 246 V C -1.186 174.888 176.094 -0.034 0.000 1.042 246 V CA -0.785 61.391 62.300 -0.207 0.000 0.877 246 V CB 1.232 32.822 31.823 -0.388 0.000 0.996 246 V HN 0.618 nan 8.190 nan 0.000 0.425 247 Y N 4.745 125.005 120.300 -0.067 0.000 2.313 247 Y HA 0.633 5.185 4.550 0.003 0.000 0.332 247 Y C 0.008 175.947 175.900 0.065 0.000 1.071 247 Y CA -0.784 57.315 58.100 -0.002 0.000 1.169 247 Y CB 1.502 39.955 38.460 -0.012 0.000 1.192 247 Y HN 0.505 nan 8.280 nan 0.000 0.487 248 L N 5.152 126.485 121.223 0.182 0.000 2.376 248 L HA 0.545 4.887 4.340 0.003 0.000 0.275 248 L C -1.603 175.338 176.870 0.119 0.000 0.987 248 L CA -0.535 54.406 54.840 0.167 0.000 0.828 248 L CB 0.839 43.012 42.059 0.191 0.000 1.249 248 L HN 0.538 nan 8.230 nan 0.000 0.409 249 L N 5.660 126.954 121.223 0.118 0.000 2.265 249 L HA 0.496 4.838 4.340 0.003 0.000 0.288 249 L C -0.178 176.758 176.870 0.111 0.000 1.058 249 L CA -0.554 54.355 54.840 0.115 0.000 0.809 249 L CB 0.944 43.062 42.059 0.099 0.000 1.179 249 L HN 0.781 nan 8.230 nan 0.000 0.429 250 C N -0.084 119.297 119.300 0.135 0.000 3.213 250 C HA 0.565 5.026 4.460 0.003 0.000 0.319 250 C C -0.226 174.885 174.990 0.202 0.000 1.386 250 C CA -1.057 58.032 59.018 0.118 0.000 1.494 250 C CB 2.052 29.825 27.740 0.054 0.000 1.905 250 C HN 0.704 nan 8.230 nan 0.000 0.456 251 D N 0.564 121.050 120.400 0.143 0.000 2.354 251 D HA 0.202 4.844 4.640 0.003 0.000 0.247 251 D C -0.271 175.988 176.300 -0.068 0.000 1.138 251 D CA 0.052 54.171 54.000 0.199 0.000 0.958 251 D CB 1.087 41.964 40.800 0.128 0.000 1.144 251 D HN 0.706 nan 8.370 nan 0.000 0.458 252 K N 0.559 120.767 120.400 -0.320 0.000 2.526 252 K HA -0.089 4.233 4.320 0.003 0.000 0.267 252 K C -0.678 175.718 176.600 -0.340 0.000 1.009 252 K CA 0.565 56.440 56.287 -0.687 0.000 1.120 252 K CB -0.021 32.288 32.500 -0.318 0.000 0.797 252 K HN 0.225 nan 8.250 nan 0.000 0.476 253 V N 0.949 120.663 119.914 -0.333 0.000 3.012 253 V HA 0.373 4.495 4.120 0.003 0.000 0.307 253 V C -1.350 174.668 176.094 -0.128 0.000 1.166 253 V CA -1.156 61.044 62.300 -0.165 0.000 0.974 253 V CB 1.980 33.737 31.823 -0.109 0.000 1.040 253 V HN 0.679 nan 8.190 nan 0.000 0.428 254 Q N 2.742 122.496 119.800 -0.077 0.000 2.337 254 Q HA 0.374 4.716 4.340 0.003 0.000 0.255 254 Q C 1.380 177.364 176.000 -0.026 0.000 0.997 254 Q CA 0.203 55.974 55.803 -0.054 0.000 0.925 254 Q CB 1.655 30.365 28.738 -0.047 0.000 1.212 254 Q HN 0.916 nan 8.270 nan 0.000 0.436 255 K N 1.794 122.184 120.400 -0.016 0.000 2.228 255 K HA -0.193 4.129 4.320 0.003 0.000 0.205 255 K C -0.144 176.457 176.600 0.002 0.000 1.045 255 K CA 1.648 57.946 56.287 0.018 0.000 0.931 255 K CB 0.275 32.783 32.500 0.013 0.000 0.727 255 K HN 0.418 nan 8.250 nan 0.000 0.458 256 D N 0.494 120.879 120.400 -0.024 0.000 2.363 256 D HA 0.016 4.658 4.640 0.003 0.000 0.214 256 D C -0.363 175.905 176.300 -0.055 0.000 1.093 256 D CA 0.403 54.376 54.000 -0.045 0.000 0.837 256 D CB 0.499 41.273 40.800 -0.044 0.000 0.948 256 D HN 0.228 nan 8.370 nan 0.000 0.507 257 D N 0.748 121.121 120.400 -0.043 0.000 2.997 257 D HA 0.164 4.806 4.640 0.003 0.000 0.362 257 D C -1.249 175.028 176.300 -0.039 0.000 1.298 257 D CA -0.371 53.599 54.000 -0.051 0.000 0.756 257 D CB 0.123 40.894 40.800 -0.048 0.000 1.216 257 D HN -0.105 nan 8.370 nan 0.000 0.496 258 I N 0.189 120.747 120.570 -0.020 0.000 2.722 258 I HA 0.551 4.723 4.170 0.003 0.000 0.295 258 I C -1.322 174.835 176.117 0.066 0.000 1.161 258 I CA -0.420 60.895 61.300 0.025 0.000 1.032 258 I CB 2.001 40.043 38.000 0.071 0.000 1.244 258 I HN -0.018 nan 8.210 nan 0.000 0.421 259 E N 4.322 124.554 120.200 0.054 0.000 2.413 259 E HA 0.658 5.010 4.350 0.003 0.000 0.277 259 E C -1.701 174.948 176.600 0.081 0.000 0.958 259 E CA -0.897 55.546 56.400 0.072 0.000 0.779 259 E CB 2.706 32.329 29.700 -0.128 0.000 1.278 259 E HN 0.296 nan 8.360 nan 0.000 0.456 260 V N 2.219 122.209 119.914 0.126 0.000 2.325 260 V HA 0.341 4.463 4.120 0.003 0.000 0.280 260 V C -0.241 176.029 176.094 0.293 0.000 1.016 260 V CA -0.632 61.687 62.300 0.032 0.000 0.818 260 V CB 1.035 32.664 31.823 -0.323 0.000 1.019 260 V HN 0.479 nan 8.190 nan 0.000 0.434 261 R N 3.848 124.530 120.500 0.303 0.000 2.265 261 R HA 0.496 4.838 4.340 0.003 0.000 0.314 261 R C -1.524 174.993 176.300 0.362 0.000 1.053 261 R CA -0.376 55.986 56.100 0.438 0.000 0.931 261 R CB 0.670 31.192 30.300 0.370 0.000 1.024 261 R HN 0.427 nan 8.270 nan 0.000 0.457 262 F N 5.764 125.725 119.950 0.019 0.000 2.427 262 F HA 0.358 4.887 4.527 0.004 0.000 0.346 262 F C -0.228 175.539 175.800 -0.056 0.000 1.120 262 F CA -0.485 57.539 58.000 0.040 0.000 1.033 262 F CB 1.015 40.038 39.000 0.038 0.000 1.126 262 F HN 0.452 nan 8.300 nan 0.000 0.462 263 Y N -0.214 120.206 120.300 0.200 0.000 2.705 263 Y HA 0.730 5.282 4.550 0.003 0.000 0.332 263 Y C -1.580 174.622 175.900 0.504 0.000 1.221 263 Y CA -1.883 56.342 58.100 0.208 0.000 1.059 263 Y CB 1.314 39.835 38.460 0.102 0.000 1.298 263 Y HN 0.551 nan 8.280 nan 0.000 0.459 264 E N 0.281 120.795 120.200 0.522 0.000 2.275 264 E HA 0.209 4.561 4.350 0.003 0.000 0.270 264 E C -1.531 175.341 176.600 0.453 0.000 0.882 264 E CA -0.821 55.822 56.400 0.404 0.000 0.758 264 E CB 2.175 32.129 29.700 0.423 0.000 1.195 264 E HN 0.656 nan 8.360 nan 0.000 0.419 265 D N 3.541 124.209 120.400 0.445 0.000 2.745 265 D HA 0.017 4.659 4.640 0.003 0.000 0.229 265 D C -0.859 175.591 176.300 0.250 0.000 1.088 265 D CA 0.607 54.829 54.000 0.370 0.000 1.054 265 D CB -0.045 40.982 40.800 0.378 0.000 1.132 265 D HN 0.513 nan 8.370 nan 0.000 0.464 266 D N -2.135 118.399 120.400 0.225 0.000 2.687 266 D HA 0.073 4.715 4.640 0.003 0.000 0.264 266 D C 0.937 177.314 176.300 0.127 0.000 1.091 266 D CA -0.658 53.436 54.000 0.157 0.000 1.123 266 D CB 0.557 41.444 40.800 0.144 0.000 1.407 266 D HN -0.062 nan 8.370 nan 0.000 0.591 267 E N -1.055 119.199 120.200 0.090 0.000 2.268 267 E HA -0.126 4.226 4.350 0.003 0.000 0.195 267 E C 0.404 177.042 176.600 0.063 0.000 0.995 267 E CA 0.687 57.128 56.400 0.068 0.000 0.836 267 E CB -0.040 29.688 29.700 0.048 0.000 0.763 267 E HN 0.466 nan 8.360 nan 0.000 0.491 268 N N -0.021 118.720 118.700 0.067 0.000 2.376 268 N HA 0.041 4.783 4.740 0.003 0.000 0.249 268 N C 0.149 175.719 175.510 0.100 0.000 1.140 268 N CA 0.354 53.437 53.050 0.054 0.000 0.870 268 N CB 0.254 38.744 38.487 0.005 0.000 1.124 268 N HN 0.046 nan 8.380 nan 0.000 0.505 269 G N 1.578 110.458 108.800 0.133 0.000 2.629 269 G HA2 -0.260 3.702 3.960 0.003 0.000 0.334 269 G HA3 -0.260 3.702 3.960 0.003 0.000 0.334 269 G C -0.287 174.732 174.900 0.199 0.000 0.208 269 G CA 0.061 45.268 45.100 0.178 0.000 1.166 269 G HN 0.694 nan 8.290 nan 0.000 0.475 270 W N 3.751 125.100 121.300 0.081 0.000 2.376 270 W HA 0.614 5.276 4.660 0.002 0.000 0.322 270 W C 0.237 176.826 176.519 0.117 0.000 1.160 270 W CA -1.003 56.370 57.345 0.046 0.000 1.218 270 W CB 0.943 30.415 29.460 0.021 0.000 1.205 270 W HN 0.758 nan 8.180 nan 0.000 0.559 271 Q N 4.413 123.633 119.800 -0.965 0.000 2.377 271 Q HA 0.824 5.166 4.340 0.003 0.000 0.279 271 Q C -1.908 173.258 176.000 -1.390 0.000 1.049 271 Q CA -1.162 53.995 55.803 -1.077 0.000 0.825 271 Q CB 1.937 30.375 28.738 -0.500 0.000 1.401 271 Q HN 0.694 nan 8.270 nan 0.000 0.404 272 A N 1.837 123.879 122.820 -1.297 0.000 2.556 272 A HA 0.844 5.166 4.320 0.003 0.000 0.294 272 A C -1.841 175.258 177.584 -0.809 0.000 1.091 272 A CA -0.694 50.770 52.037 -0.955 0.000 0.704 272 A CB 1.322 20.012 19.000 -0.515 0.000 1.300 272 A HN 0.546 nan 8.150 nan 0.000 0.406 273 F N 0.716 120.620 119.950 -0.077 0.000 2.520 273 F HA 0.607 5.136 4.527 0.003 0.000 0.322 273 F C 1.118 176.914 175.800 -0.007 0.000 1.103 273 F CA -0.553 57.451 58.000 0.005 0.000 0.926 273 F CB 1.759 40.766 39.000 0.011 0.000 1.154 273 F HN 0.810 nan 8.300 nan 0.000 0.453 274 G N 0.661 109.592 108.800 0.218 0.000 2.690 274 G HA2 0.272 4.233 3.960 0.003 0.000 0.239 274 G HA3 0.272 4.233 3.960 0.003 0.000 0.239 274 G C -1.265 173.880 174.900 0.409 0.000 1.233 274 G CA -0.120 45.138 45.100 0.264 0.000 0.847 274 G HN 0.661 nan 8.290 nan 0.000 0.588 275 D N -1.054 119.647 120.400 0.502 0.000 2.350 275 D HA 0.705 5.347 4.640 0.003 0.000 0.245 275 D C -0.430 176.241 176.300 0.619 0.000 1.036 275 D CA -0.437 53.804 54.000 0.402 0.000 0.848 275 D CB 1.029 41.963 40.800 0.224 0.000 1.307 275 D HN 0.516 nan 8.370 nan 0.000 0.469 276 F N 0.042 120.061 119.950 0.115 0.000 2.838 276 F HA 0.314 4.843 4.527 0.004 0.000 0.327 276 F C -1.291 174.538 175.800 0.048 0.000 1.132 276 F CA -1.161 56.897 58.000 0.097 0.000 0.931 276 F CB -0.153 38.937 39.000 0.149 0.000 1.279 276 F HN 0.253 nan 8.300 nan 0.000 0.456 277 S N 1.045 116.734 115.700 -0.018 0.000 2.713 277 S HA 0.667 5.139 4.470 0.003 0.000 0.283 277 S C -2.006 172.580 174.600 -0.022 0.000 1.161 277 S CA -1.041 57.092 58.200 -0.111 0.000 0.999 277 S CB 1.902 65.091 63.200 -0.019 0.000 1.039 277 S HN 0.688 nan 8.310 nan 0.000 0.548 278 P HA -0.049 nan 4.420 nan 0.000 0.220 278 P C 1.108 178.458 177.300 0.083 0.000 1.148 278 P CA 1.247 64.363 63.100 0.028 0.000 0.803 278 P CB -0.551 31.137 31.700 -0.020 0.000 0.782 279 T N -0.032 114.563 114.554 0.068 0.000 3.007 279 T HA -0.065 4.287 4.350 0.003 0.000 0.270 279 T C 1.224 175.988 174.700 0.107 0.000 1.107 279 T CA 1.082 63.224 62.100 0.070 0.000 1.118 279 T CB -0.554 68.345 68.868 0.052 0.000 0.889 279 T HN 0.222 nan 8.240 nan 0.000 0.506 280 D N 1.039 121.540 120.400 0.169 0.000 2.347 280 D HA 0.029 4.671 4.640 0.003 0.000 0.215 280 D C 0.352 176.746 176.300 0.157 0.000 0.976 280 D CA 0.321 54.427 54.000 0.177 0.000 0.884 280 D CB 0.196 41.173 40.800 0.295 0.000 0.915 280 D HN 0.234 nan 8.370 nan 0.000 0.526 281 V N 1.830 121.855 119.914 0.185 0.000 2.372 281 V HA 0.017 4.139 4.120 0.003 0.000 0.261 281 V C 0.034 176.196 176.094 0.113 0.000 1.055 281 V CA -0.429 61.955 62.300 0.139 0.000 0.930 281 V CB 0.317 32.228 31.823 0.146 0.000 1.031 281 V HN 0.093 nan 8.190 nan 0.000 0.479 282 H N 6.593 125.686 119.070 0.038 0.000 2.668 282 H HA 0.253 4.811 4.556 0.003 0.000 0.303 282 H C 0.911 176.287 175.328 0.081 0.000 1.074 282 H CA -0.317 55.762 56.048 0.053 0.000 1.406 282 H CB 0.419 30.211 29.762 0.049 0.000 1.442 282 H HN 0.552 nan 8.280 nan 0.000 0.482 283 K N 4.392 124.623 120.400 -0.282 0.000 2.884 283 K HA -0.376 3.945 4.320 0.003 0.000 0.247 283 K C 0.097 176.734 176.600 0.061 0.000 0.951 283 K CA 1.460 57.685 56.287 -0.103 0.000 0.706 283 K CB -1.289 31.162 32.500 -0.083 0.000 1.240 283 K HN 1.028 nan 8.250 nan 0.000 0.484 284 Q N -3.703 116.093 119.800 -0.006 0.000 2.424 284 Q HA -0.255 4.087 4.340 0.003 0.000 0.234 284 Q C -0.156 175.664 176.000 -0.299 0.000 0.748 284 Q CA 1.762 57.480 55.803 -0.142 0.000 1.286 284 Q CB -1.537 27.063 28.738 -0.230 0.000 1.494 284 Q HN 0.556 nan 8.270 nan 0.000 0.683 285 Y N -1.456 118.886 120.300 0.071 0.000 2.738 285 Y HA 0.634 5.185 4.550 0.003 0.000 0.249 285 Y C 0.316 176.267 175.900 0.086 0.000 1.157 285 Y CA 0.310 58.456 58.100 0.076 0.000 1.189 285 Y CB 1.636 40.146 38.460 0.083 0.000 1.262 285 Y HN 0.251 nan 8.280 nan 0.000 0.554 286 A N 0.337 123.271 122.820 0.190 0.000 2.594 286 A HA 0.764 5.086 4.320 0.003 0.000 0.296 286 A C -1.766 175.849 177.584 0.052 0.000 1.056 286 A CA -0.463 51.651 52.037 0.128 0.000 0.693 286 A CB 0.856 19.937 19.000 0.136 0.000 1.278 286 A HN 0.140 nan 8.150 nan 0.000 0.408 287 I N 1.513 122.075 120.570 -0.014 0.000 2.512 287 I HA 0.417 4.589 4.170 0.003 0.000 0.287 287 I C -0.939 175.110 176.117 -0.114 0.000 1.069 287 I CA -0.927 60.301 61.300 -0.120 0.000 1.056 287 I CB 2.225 40.045 38.000 -0.300 0.000 1.229 287 I HN 0.337 nan 8.210 nan 0.000 0.429 288 V N 7.179 126.969 119.914 -0.207 0.000 2.328 288 V HA 0.473 4.595 4.120 0.003 0.000 0.278 288 V C -0.387 175.647 176.094 -0.100 0.000 1.021 288 V CA -0.400 61.699 62.300 -0.335 0.000 0.838 288 V CB 0.541 31.995 31.823 -0.615 0.000 0.999 288 V HN 0.575 nan 8.190 nan 0.000 0.447 289 F N 3.479 123.317 119.950 -0.187 0.000 2.706 289 F HA 0.954 5.482 4.527 0.002 0.000 0.328 289 F C -0.662 175.168 175.800 0.049 0.000 1.123 289 F CA -1.943 56.034 58.000 -0.039 0.000 0.978 289 F CB 1.513 40.424 39.000 -0.148 0.000 1.404 289 F HN 0.129 nan 8.300 nan 0.000 0.497 290 R N 0.741 121.300 120.500 0.098 0.000 2.445 290 R HA 0.483 4.825 4.340 0.003 0.000 0.308 290 R C -0.582 175.811 176.300 0.156 0.000 0.961 290 R CA -0.551 55.540 56.100 -0.015 0.000 0.862 290 R CB 1.475 31.815 30.300 0.066 0.000 1.144 290 R HN 0.915 nan 8.270 nan 0.000 0.447 291 T N 1.240 115.795 114.554 0.001 0.000 2.903 291 T HA 0.252 4.604 4.350 0.003 0.000 0.314 291 T C -1.869 172.789 174.700 -0.071 0.000 1.078 291 T CA -1.059 61.009 62.100 -0.053 0.000 1.114 291 T CB 0.600 69.398 68.868 -0.118 0.000 0.987 291 T HN 0.321 nan 8.240 nan 0.000 0.548 292 P HA 0.462 nan 4.420 nan 0.000 0.281 292 P C -2.794 174.573 177.300 0.111 0.000 1.281 292 P CA -2.162 60.899 63.100 -0.065 0.000 0.811 292 P CB 0.491 32.093 31.700 -0.164 0.000 1.154 293 P HA 0.209 nan 4.420 nan 0.000 0.285 293 P C -0.691 176.638 177.300 0.048 0.000 1.269 293 P CA -0.402 62.756 63.100 0.098 0.000 0.844 293 P CB 0.740 32.480 31.700 0.065 0.000 1.094 294 Y N 1.718 121.705 120.300 -0.522 0.000 2.296 294 Y HA 0.016 4.568 4.550 0.004 0.000 0.343 294 Y C 2.080 177.700 175.900 -0.467 0.000 1.292 294 Y CA 0.332 57.962 58.100 -0.784 0.000 1.490 294 Y CB 0.290 38.059 38.460 -1.152 0.000 1.359 294 Y HN 0.532 nan 8.280 nan 0.000 0.599 295 H N -0.663 117.738 119.070 -1.115 0.000 2.548 295 H HA 0.190 4.747 4.556 0.003 0.000 0.268 295 H C -0.763 174.271 175.328 -0.490 0.000 0.975 295 H CA 0.578 56.207 56.048 -0.697 0.000 1.195 295 H CB -0.282 28.949 29.762 -0.886 0.000 1.397 295 H HN 0.300 nan 8.280 nan 0.000 0.572 296 K N 0.278 120.286 120.400 -0.653 0.000 2.565 296 K HA 0.278 4.600 4.320 0.003 0.000 0.249 296 K C -0.290 176.230 176.600 -0.132 0.000 0.958 296 K CA -0.760 55.374 56.287 -0.255 0.000 0.806 296 K CB 1.647 34.034 32.500 -0.189 0.000 1.194 296 K HN -0.088 nan 8.250 nan 0.000 0.434 297 M N 1.074 120.628 119.600 -0.076 0.000 2.558 297 M HA 0.058 4.540 4.480 0.003 0.000 0.255 297 M C -0.025 176.259 176.300 -0.026 0.000 1.113 297 M CA 0.685 55.960 55.300 -0.040 0.000 1.097 297 M CB -0.451 32.135 32.600 -0.023 0.000 1.426 297 M HN 0.465 nan 8.290 nan 0.000 0.488 298 K N 2.652 123.035 120.400 -0.030 0.000 2.403 298 K HA 0.430 4.751 4.320 0.003 0.000 0.235 298 K C -0.130 176.455 176.600 -0.025 0.000 1.142 298 K CA -0.056 56.218 56.287 -0.021 0.000 1.114 298 K CB -0.079 32.411 32.500 -0.017 0.000 1.777 298 K HN 0.433 nan 8.250 nan 0.000 0.424 299 I N -2.106 118.444 120.570 -0.033 0.000 2.460 299 I HA 0.354 4.526 4.170 0.003 0.000 0.298 299 I C 0.567 176.655 176.117 -0.049 0.000 0.989 299 I CA -0.661 60.610 61.300 -0.047 0.000 1.173 299 I CB 1.845 39.794 38.000 -0.086 0.000 1.338 299 I HN -0.098 nan 8.210 nan 0.000 0.456 300 E N 2.991 123.162 120.200 -0.049 0.000 2.122 300 E HA 0.119 4.471 4.350 0.003 0.000 0.190 300 E C 0.122 176.683 176.600 -0.064 0.000 0.977 300 E CA 1.001 57.375 56.400 -0.043 0.000 0.820 300 E CB 0.174 29.854 29.700 -0.032 0.000 0.770 300 E HN 0.534 nan 8.360 nan 0.000 0.462 301 R N -0.292 120.149 120.500 -0.098 0.000 2.854 301 R HA 0.407 4.749 4.340 0.003 0.000 0.271 301 R C -2.531 173.624 176.300 -0.242 0.000 0.996 301 R CA -2.577 53.435 56.100 -0.146 0.000 0.961 301 R CB 1.046 31.275 30.300 -0.119 0.000 1.182 301 R HN -0.122 nan 8.270 nan 0.000 0.479 302 P HA 0.046 nan 4.420 nan 0.000 0.268 302 P C -0.753 176.325 177.300 -0.370 0.000 1.204 302 P CA -0.003 62.755 63.100 -0.571 0.000 0.768 302 P CB 0.691 31.691 31.700 -1.166 0.000 0.842 303 V N 3.888 123.599 119.914 -0.337 0.000 2.483 303 V HA 0.351 4.473 4.120 0.003 0.000 0.295 303 V C 0.816 176.775 176.094 -0.226 0.000 1.035 303 V CA -0.269 61.855 62.300 -0.294 0.000 0.896 303 V CB 1.639 33.185 31.823 -0.463 0.000 0.986 303 V HN 0.705 nan 8.190 nan 0.000 0.447 304 T N 2.346 116.789 114.554 -0.184 0.000 2.867 304 T HA 0.829 5.181 4.350 0.003 0.000 0.282 304 T C -0.425 174.189 174.700 -0.143 0.000 1.000 304 T CA -0.573 61.431 62.100 -0.161 0.000 1.042 304 T CB 1.671 70.416 68.868 -0.206 0.000 0.973 304 T HN 0.869 nan 8.240 nan 0.000 0.465 305 V N -0.504 119.361 119.914 -0.081 0.000 3.167 305 V HA 0.863 4.984 4.120 0.003 0.000 0.310 305 V C -1.300 174.639 176.094 -0.259 0.000 1.207 305 V CA -1.495 60.764 62.300 -0.068 0.000 1.059 305 V CB 1.375 33.422 31.823 0.373 0.000 1.079 305 V HN 0.783 nan 8.190 nan 0.000 0.446 306 F N 1.805 121.628 119.950 -0.213 0.000 2.399 306 F HA 0.879 5.406 4.527 0.001 0.000 0.328 306 F C -0.107 175.468 175.800 -0.376 0.000 1.084 306 F CA -0.773 56.995 58.000 -0.387 0.000 1.053 306 F CB 1.804 40.325 39.000 -0.799 0.000 1.209 306 F HN 0.710 nan 8.300 nan 0.000 0.502 307 L N 1.401 122.607 121.223 -0.028 0.000 2.464 307 L HA 0.689 5.031 4.340 0.003 0.000 0.266 307 L C -1.135 175.719 176.870 -0.027 0.000 0.965 307 L CA -0.731 53.954 54.840 -0.258 0.000 0.833 307 L CB 1.866 43.446 42.059 -0.799 0.000 1.296 307 L HN 0.755 nan 8.230 nan 0.000 0.405 308 Q N 2.842 122.673 119.800 0.052 0.000 2.528 308 Q HA 0.787 5.129 4.340 0.003 0.000 0.289 308 Q C -1.557 174.448 176.000 0.008 0.000 1.091 308 Q CA -1.094 54.749 55.803 0.067 0.000 0.797 308 Q CB 2.508 31.333 28.738 0.145 0.000 1.466 308 Q HN 0.724 nan 8.270 nan 0.000 0.436 309 L N 1.409 122.631 121.223 -0.003 0.000 2.322 309 L HA 0.631 4.973 4.340 0.003 0.000 0.279 309 L C -0.657 176.207 176.870 -0.011 0.000 1.036 309 L CA -0.692 54.138 54.840 -0.018 0.000 0.807 309 L CB 1.496 43.540 42.059 -0.024 0.000 1.226 309 L HN 0.796 nan 8.230 nan 0.000 0.433 310 K N 2.212 122.604 120.400 -0.013 0.000 2.557 310 K HA 0.522 4.844 4.320 0.003 0.000 0.261 310 K C -1.306 175.269 176.600 -0.041 0.000 0.932 310 K CA -1.040 55.230 56.287 -0.028 0.000 0.829 310 K CB 1.875 34.359 32.500 -0.026 0.000 1.358 310 K HN 0.391 nan 8.250 nan 0.000 0.430 311 R N 2.196 122.668 120.500 -0.048 0.000 2.490 311 R HA 0.156 4.498 4.340 0.003 0.000 0.280 311 R C 0.563 176.817 176.300 -0.076 0.000 1.077 311 R CA -0.341 55.726 56.100 -0.055 0.000 1.065 311 R CB 0.723 30.993 30.300 -0.050 0.000 1.003 311 R HN 0.625 nan 8.270 nan 0.000 0.470 312 K N 2.037 122.380 120.400 -0.095 0.000 2.573 312 K HA -0.322 4.000 4.320 0.003 0.000 0.224 312 K C 1.566 178.099 176.600 -0.112 0.000 0.677 312 K CA 1.994 58.203 56.287 -0.129 0.000 0.862 312 K CB -0.213 32.213 32.500 -0.122 0.000 0.295 312 K HN 0.415 nan 8.250 nan 0.000 1.040 313 R N 0.971 121.415 120.500 -0.093 0.000 2.241 313 R HA 0.022 4.364 4.340 0.003 0.000 0.224 313 R C 1.231 177.495 176.300 -0.061 0.000 1.101 313 R CA 0.757 56.813 56.100 -0.073 0.000 0.995 313 R CB -1.196 29.068 30.300 -0.060 0.000 0.870 313 R HN 0.497 nan 8.270 nan 0.000 0.463 314 G N -0.010 108.753 108.800 -0.062 0.000 2.852 314 G HA2 0.138 4.100 3.960 0.003 0.000 0.228 314 G HA3 0.138 4.100 3.960 0.003 0.000 0.228 314 G C 0.473 175.343 174.900 -0.050 0.000 1.227 314 G CA 0.229 45.298 45.100 -0.053 0.000 0.854 314 G HN 0.405 nan 8.290 nan 0.000 0.573 315 G N -0.018 108.756 108.800 -0.044 0.000 4.331 315 G HA2 0.356 4.318 3.960 0.003 0.000 0.299 315 G HA3 0.356 4.318 3.960 0.003 0.000 0.299 315 G C -0.264 174.611 174.900 -0.041 0.000 1.158 315 G CA -0.124 44.950 45.100 -0.044 0.000 0.916 315 G HN 0.618 nan 8.290 nan 0.000 0.553 316 D N 0.873 121.248 120.400 -0.041 0.000 2.505 316 D HA 0.510 5.152 4.640 0.003 0.000 0.249 316 D C -0.413 175.864 176.300 -0.038 0.000 1.082 316 D CA -0.294 53.684 54.000 -0.037 0.000 0.839 316 D CB 2.809 43.589 40.800 -0.033 0.000 1.317 316 D HN 0.174 nan 8.370 nan 0.000 0.497 317 V N 0.807 120.699 119.914 -0.036 0.000 3.167 317 V HA 0.795 4.917 4.120 0.003 0.000 0.310 317 V C -0.494 175.587 176.094 -0.023 0.000 1.207 317 V CA -0.645 61.635 62.300 -0.034 0.000 1.059 317 V CB 1.565 33.358 31.823 -0.049 0.000 1.079 317 V HN 0.590 nan 8.190 nan 0.000 0.446 318 S N 0.683 116.375 115.700 -0.014 0.000 2.654 318 S HA 0.515 4.987 4.470 0.003 0.000 0.283 318 S C -0.278 174.324 174.600 0.002 0.000 1.180 318 S CA -0.685 57.513 58.200 -0.003 0.000 1.021 318 S CB 1.171 64.373 63.200 0.003 0.000 1.018 318 S HN 0.878 nan 8.310 nan 0.000 0.532 319 D N 1.493 121.897 120.400 0.007 0.000 2.378 319 D HA 0.158 4.800 4.640 0.003 0.000 0.238 319 D C -0.213 176.102 176.300 0.025 0.000 1.180 319 D CA 0.587 54.590 54.000 0.006 0.000 0.895 319 D CB 0.736 41.543 40.800 0.013 0.000 1.192 319 D HN 0.552 nan 8.370 nan 0.000 0.438 320 S N 1.764 117.475 115.700 0.019 0.000 2.438 320 S HA 0.217 4.689 4.470 0.003 0.000 0.293 320 S C 0.301 174.988 174.600 0.145 0.000 1.141 320 S CA -0.880 57.364 58.200 0.073 0.000 1.080 320 S CB 1.315 64.525 63.200 0.018 0.000 0.978 320 S HN 0.176 nan 8.310 nan 0.000 0.479 321 K N 2.080 122.572 120.400 0.154 0.000 2.109 321 K HA 0.349 4.671 4.320 0.003 0.000 0.243 321 K C 0.140 176.864 176.600 0.206 0.000 1.006 321 K CA -0.637 55.745 56.287 0.158 0.000 0.917 321 K CB 0.730 33.287 32.500 0.094 0.000 1.081 321 K HN 0.645 nan 8.250 nan 0.000 0.468 322 Q N 0.758 120.634 119.800 0.127 0.000 2.230 322 Q HA 0.434 4.776 4.340 0.003 0.000 0.253 322 Q C -1.556 174.472 176.000 0.047 0.000 0.919 322 Q CA -0.506 55.307 55.803 0.015 0.000 0.908 322 Q CB 0.836 29.534 28.738 -0.067 0.000 1.245 322 Q HN 0.465 nan 8.270 nan 0.000 0.437 323 F N 1.645 121.505 119.950 -0.149 0.000 2.561 323 F HA 0.434 4.963 4.527 0.004 0.000 0.313 323 F C -1.200 174.503 175.800 -0.160 0.000 1.126 323 F CA -0.373 57.549 58.000 -0.129 0.000 0.918 323 F CB 2.206 41.128 39.000 -0.129 0.000 1.199 323 F HN 0.454 nan 8.300 nan 0.000 0.444 324 T N 4.907 119.118 114.554 -0.571 0.000 2.859 324 T HA 0.402 4.754 4.350 0.003 0.000 0.281 324 T C -1.372 173.138 174.700 -0.317 0.000 1.005 324 T CA -0.303 61.598 62.100 -0.331 0.000 1.025 324 T CB 0.916 69.632 68.868 -0.253 0.000 0.977 324 T HN 0.342 nan 8.240 nan 0.000 0.458 325 Y N 1.276 121.507 120.300 -0.115 0.000 2.360 325 Y HA 0.513 5.065 4.550 0.003 0.000 0.337 325 Y C -0.399 175.403 175.900 -0.164 0.000 1.039 325 Y CA -0.832 57.240 58.100 -0.047 0.000 1.109 325 Y CB 1.009 39.342 38.460 -0.211 0.000 1.201 325 Y HN 0.582 nan 8.280 nan 0.000 0.458 326 Y N 4.216 124.571 120.300 0.091 0.000 2.487 326 Y HA 0.401 4.952 4.550 0.002 0.000 0.337 326 Y C -1.747 174.168 175.900 0.025 0.000 1.076 326 Y CA -2.160 55.950 58.100 0.015 0.000 1.115 326 Y CB 1.333 39.786 38.460 -0.011 0.000 1.235 326 Y HN 0.480 nan 8.280 nan 0.000 0.468 327 P HA -0.101 nan 4.420 nan 0.000 0.309 327 P C -0.156 177.197 177.300 0.087 0.000 1.423 327 P CA -0.244 62.896 63.100 0.067 0.000 0.814 327 P CB 0.162 31.883 31.700 0.034 0.000 1.900 328 L N 0.000 121.260 121.223 0.061 0.000 2.949 328 L HA 0.000 4.342 4.340 0.003 0.000 0.249 328 L CA 0.000 54.869 54.840 0.048 0.000 0.813 328 L CB 0.000 42.081 42.059 0.036 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502