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 3f9w_1_A DATA FIRST_RESID 193 DATA SEQUENCE KSKAELQSEE RKRIDELIES GKEEGMKIDL IDGKGRGVIA TKQFSRGDFV DATA SEQUENCE VEYHGDLIEI TDAKKREALY AQDPSTGCYM YYFQYLSKTY CVDATRETNR DATA SEQUENCE LGRLINHSKC GNCQTKLHDI DGVPHLILIA SRDIAAGEEL LFDYGDRSKA DATA SEQUENCE SIEAHPWLKH 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 193 K HA 0.000 nan 4.320 nan 0.000 0.191 193 K C 0.000 176.604 176.600 0.007 0.000 0.988 193 K CA 0.000 56.291 56.287 0.006 0.000 0.838 193 K CB 0.000 32.504 32.500 0.006 0.000 1.064 194 S N 0.473 116.177 115.700 0.007 0.000 2.600 194 S HA 0.139 4.622 4.470 0.021 0.000 0.265 194 S C 1.130 175.736 174.600 0.010 0.000 1.325 194 S CA -0.352 57.853 58.200 0.008 0.000 1.002 194 S CB 1.487 64.691 63.200 0.008 0.000 0.921 194 S HN 0.782 nan 8.310 nan 0.000 0.554 195 K N 1.041 121.448 120.400 0.011 0.000 2.020 195 K HA -0.199 4.133 4.320 0.021 0.000 0.212 195 K C 2.290 178.899 176.600 0.015 0.000 1.050 195 K CA 1.593 57.889 56.287 0.014 0.000 0.929 195 K CB -1.010 31.498 32.500 0.014 0.000 0.714 195 K HN 0.789 nan 8.250 nan 0.000 0.443 196 A N 1.126 123.953 122.820 0.013 0.000 1.917 196 A HA -0.245 4.087 4.320 0.021 0.000 0.219 196 A C 1.907 179.499 177.584 0.012 0.000 1.182 196 A CA 2.015 54.059 52.037 0.012 0.000 0.633 196 A CB -0.565 18.441 19.000 0.010 0.000 0.819 196 A HN 0.534 nan 8.150 nan 0.000 0.448 197 E N -0.454 119.752 120.200 0.010 0.000 2.072 197 E HA -0.119 4.243 4.350 0.021 0.000 0.191 197 E C 1.977 178.583 176.600 0.011 0.000 0.985 197 E CA 1.133 57.538 56.400 0.009 0.000 0.801 197 E CB -0.256 29.448 29.700 0.007 0.000 0.750 197 E HN 0.635 nan 8.360 nan 0.000 0.452 198 L N 0.806 122.037 121.223 0.013 0.000 2.083 198 L HA -0.229 4.123 4.340 0.021 0.000 0.209 198 L C 2.515 179.397 176.870 0.020 0.000 1.083 198 L CA 1.229 56.078 54.840 0.015 0.000 0.752 198 L CB -0.297 41.772 42.059 0.016 0.000 0.899 198 L HN 0.136 nan 8.230 nan 0.000 0.433 199 Q N -1.015 118.799 119.800 0.023 0.000 2.119 199 Q HA -0.199 4.153 4.340 0.021 0.000 0.201 199 Q C 2.485 178.504 176.000 0.031 0.000 0.972 199 Q CA 1.714 57.535 55.803 0.030 0.000 0.847 199 Q CB -0.181 28.575 28.738 0.029 0.000 0.903 199 Q HN 0.420 nan 8.270 nan 0.000 0.433 200 S N 0.731 116.444 115.700 0.022 0.000 2.368 200 S HA -0.191 4.291 4.470 0.021 0.000 0.225 200 S C 1.701 176.311 174.600 0.015 0.000 1.030 200 S CA 1.243 59.454 58.200 0.018 0.000 0.999 200 S CB -0.035 63.171 63.200 0.011 0.000 0.844 200 S HN 0.328 nan 8.310 nan 0.000 0.459 201 E N 0.482 120.689 120.200 0.011 0.000 2.106 201 E HA -0.153 4.210 4.350 0.021 0.000 0.192 201 E C 2.198 178.800 176.600 0.004 0.000 0.984 201 E CA 1.129 57.532 56.400 0.004 0.000 0.806 201 E CB -0.195 29.507 29.700 0.002 0.000 0.750 201 E HN 0.685 nan 8.360 nan 0.000 0.458 202 E N 1.288 121.498 120.200 0.016 0.000 2.047 202 E HA -0.219 4.143 4.350 0.021 0.000 0.191 202 E C 2.243 178.856 176.600 0.022 0.000 0.987 202 E CA 0.721 57.133 56.400 0.020 0.000 0.799 202 E CB 0.040 29.762 29.700 0.038 0.000 0.752 202 E HN 0.035 nan 8.360 nan 0.000 0.449 203 R N 0.860 121.395 120.500 0.059 0.000 2.091 203 R HA -0.173 4.179 4.340 0.021 0.000 0.238 203 R C 2.508 178.833 176.300 0.041 0.000 1.136 203 R CA 1.697 57.864 56.100 0.112 0.000 0.959 203 R CB -0.099 30.269 30.300 0.113 0.000 0.856 203 R HN -0.031 nan 8.270 nan 0.000 0.437 204 K N 0.566 120.970 120.400 0.006 0.000 2.026 204 K HA -0.171 4.161 4.320 0.021 0.000 0.208 204 K C 2.119 178.676 176.600 -0.073 0.000 1.048 204 K CA 1.591 57.862 56.287 -0.026 0.000 0.929 204 K CB -0.063 32.424 32.500 -0.021 0.000 0.713 204 K HN 0.254 nan 8.250 nan 0.000 0.439 205 R N 0.202 120.654 120.500 -0.080 0.000 2.081 205 R HA -0.074 4.278 4.340 0.021 0.000 0.235 205 R C 2.484 178.636 176.300 -0.247 0.000 1.131 205 R CA 1.520 57.542 56.100 -0.130 0.000 0.960 205 R CB -0.332 29.915 30.300 -0.090 0.000 0.856 205 R HN 0.232 nan 8.270 nan 0.000 0.436 206 I N 0.883 121.305 120.570 -0.247 0.000 2.179 206 I HA -0.266 3.916 4.170 0.021 0.000 0.242 206 I C 1.630 177.485 176.117 -0.438 0.000 1.088 206 I CA 1.280 62.317 61.300 -0.438 0.000 1.357 206 I CB -0.333 37.402 38.000 -0.443 0.000 1.051 206 I HN 0.086 nan 8.210 nan 0.000 0.409 207 D N 0.840 121.107 120.400 -0.222 0.000 2.123 207 D HA -0.200 4.452 4.640 0.021 0.000 0.196 207 D C 2.105 178.288 176.300 -0.195 0.000 0.992 207 D CA 1.273 55.185 54.000 -0.147 0.000 0.833 207 D CB -0.248 40.533 40.800 -0.032 0.000 0.954 207 D HN 0.382 nan 8.370 nan 0.000 0.455 208 E N -0.122 119.962 120.200 -0.193 0.000 2.085 208 E HA -0.128 4.234 4.350 0.021 0.000 0.194 208 E C 2.286 178.741 176.600 -0.241 0.000 0.994 208 E CA 0.520 56.813 56.400 -0.179 0.000 0.801 208 E CB -0.070 29.541 29.700 -0.150 0.000 0.743 208 E HN 0.259 nan 8.360 nan 0.000 0.453 209 L N 0.443 121.428 121.223 -0.396 0.000 2.109 209 L HA -0.134 4.218 4.340 0.021 0.000 0.207 209 L C 2.330 178.959 176.870 -0.402 0.000 1.086 209 L CA 0.661 55.195 54.840 -0.511 0.000 0.760 209 L CB -0.173 41.248 42.059 -1.063 0.000 0.910 209 L HN 0.162 nan 8.230 nan 0.000 0.437 210 I N -0.186 120.143 120.570 -0.401 0.000 2.226 210 I HA -0.291 3.891 4.170 0.021 0.000 0.245 210 I C 2.605 178.629 176.117 -0.154 0.000 1.100 210 I CA 1.269 62.427 61.300 -0.237 0.000 1.374 210 I CB -0.154 37.635 38.000 -0.353 0.000 1.057 210 I HN 0.289 nan 8.210 nan 0.000 0.413 211 E N 1.419 121.525 120.200 -0.157 0.000 2.038 211 E HA -0.247 4.115 4.350 0.021 0.000 0.195 211 E C 2.193 178.747 176.600 -0.078 0.000 1.000 211 E CA 2.328 58.672 56.400 -0.093 0.000 0.803 211 E CB -0.213 29.437 29.700 -0.084 0.000 0.750 211 E HN 0.466 nan 8.360 nan 0.000 0.448 212 S N -0.979 114.663 115.700 -0.098 0.000 2.453 212 S HA 0.056 4.538 4.470 0.021 0.000 0.231 212 S C 1.842 176.397 174.600 -0.075 0.000 1.005 212 S CA 0.752 58.904 58.200 -0.079 0.000 0.949 212 S CB -0.610 62.540 63.200 -0.084 0.000 0.774 212 S HN 0.731 nan 8.310 nan 0.000 0.510 213 G N 1.494 110.244 108.800 -0.084 0.000 2.203 213 G HA2 -0.357 3.615 3.960 0.021 0.000 0.263 213 G HA3 -0.357 3.615 3.960 0.021 0.000 0.263 213 G C -0.038 174.836 174.900 -0.043 0.000 1.012 213 G CA 0.628 45.679 45.100 -0.081 0.000 0.749 213 G HN 0.802 nan 8.290 nan 0.000 0.512 214 K N 0.679 121.061 120.400 -0.031 0.000 2.379 214 K HA 0.341 4.673 4.320 0.021 0.000 0.284 214 K C 0.282 176.920 176.600 0.063 0.000 1.044 214 K CA 0.141 56.427 56.287 -0.002 0.000 0.974 214 K CB 0.151 32.638 32.500 -0.021 0.000 0.962 214 K HN 0.372 nan 8.250 nan 0.000 0.474 215 E N 4.311 124.547 120.200 0.061 0.000 3.568 215 E HA 0.081 4.443 4.350 0.021 0.000 0.213 215 E C -1.047 175.613 176.600 0.101 0.000 1.197 215 E CA -0.246 56.214 56.400 0.100 0.000 1.126 215 E CB 0.944 30.679 29.700 0.058 0.000 1.285 215 E HN 0.580 nan 8.360 nan 0.000 0.418 216 E N -0.281 119.988 120.200 0.114 0.000 2.318 216 E HA 0.370 4.732 4.350 0.021 0.000 0.265 216 E C 0.863 177.546 176.600 0.139 0.000 1.069 216 E CA -0.166 56.285 56.400 0.084 0.000 0.893 216 E CB 1.126 30.847 29.700 0.035 0.000 1.076 216 E HN 0.500 nan 8.360 nan 0.000 0.414 217 G N 1.310 110.161 108.800 0.085 0.000 2.136 217 G HA2 -0.275 3.697 3.960 0.021 0.000 0.242 217 G HA3 -0.275 3.697 3.960 0.021 0.000 0.242 217 G C -0.062 174.992 174.900 0.256 0.000 0.989 217 G CA 0.271 45.426 45.100 0.092 0.000 0.682 217 G HN 0.328 nan 8.290 nan 0.000 0.522 218 M N -0.651 119.058 119.600 0.182 0.000 2.531 218 M HA 0.616 5.109 4.480 0.021 0.000 0.286 218 M C -0.270 176.079 176.300 0.082 0.000 1.232 218 M CA -0.856 54.532 55.300 0.147 0.000 0.877 218 M CB 2.730 35.405 32.600 0.124 0.000 1.726 218 M HN 0.313 nan 8.290 nan 0.000 0.463 219 K N 1.171 121.609 120.400 0.063 0.000 2.536 219 K HA 0.729 5.062 4.320 0.021 0.000 0.269 219 K C -1.688 174.932 176.600 0.033 0.000 0.965 219 K CA -0.851 55.461 56.287 0.041 0.000 0.860 219 K CB 1.852 34.373 32.500 0.034 0.000 1.423 219 K HN 0.657 nan 8.250 nan 0.000 0.438 220 I N 1.416 122.001 120.570 0.025 0.000 2.428 220 I HA 0.231 4.413 4.170 0.021 0.000 0.289 220 I C -0.421 175.706 176.117 0.016 0.000 1.019 220 I CA -0.122 61.191 61.300 0.021 0.000 1.351 220 I CB 1.070 39.080 38.000 0.017 0.000 1.412 220 I HN 0.642 nan 8.210 nan 0.000 0.513 221 D N 5.063 125.470 120.400 0.013 0.000 2.596 221 D HA 0.448 5.100 4.640 0.021 0.000 0.234 221 D C -0.984 175.317 176.300 0.001 0.000 1.181 221 D CA -0.511 53.494 54.000 0.007 0.000 0.856 221 D CB 2.017 42.821 40.800 0.007 0.000 1.498 221 D HN 0.246 nan 8.370 nan 0.000 0.446 222 L N 2.275 123.497 121.223 -0.002 0.000 2.319 222 L HA 0.350 4.703 4.340 0.021 0.000 0.280 222 L C -0.128 176.733 176.870 -0.016 0.000 1.099 222 L CA -0.464 54.371 54.840 -0.009 0.000 0.828 222 L CB 0.624 42.679 42.059 -0.007 0.000 1.150 222 L HN 0.265 nan 8.230 nan 0.000 0.442 223 I N 2.549 123.102 120.570 -0.028 0.000 2.378 223 I HA 0.151 4.333 4.170 0.021 0.000 0.291 223 I C 0.060 176.149 176.117 -0.046 0.000 0.992 223 I CA -0.600 60.678 61.300 -0.037 0.000 1.154 223 I CB 1.473 39.443 38.000 -0.050 0.000 1.315 223 I HN 0.503 nan 8.210 nan 0.000 0.448 224 D N 4.929 125.308 120.400 -0.036 0.000 2.520 224 D HA 0.182 4.834 4.640 0.021 0.000 0.243 224 D C 1.310 177.582 176.300 -0.048 0.000 1.160 224 D CA 1.768 55.748 54.000 -0.033 0.000 0.877 224 D CB 0.550 41.336 40.800 -0.023 0.000 1.150 224 D HN 0.905 nan 8.370 nan 0.000 0.494 225 G N 3.938 112.709 108.800 -0.049 0.000 2.179 225 G HA2 -0.322 3.650 3.960 0.021 0.000 0.260 225 G HA3 -0.322 3.650 3.960 0.021 0.000 0.260 225 G C 0.967 175.790 174.900 -0.129 0.000 0.977 225 G CA 0.648 45.711 45.100 -0.063 0.000 0.641 225 G HN 0.587 nan 8.290 nan 0.000 0.533 226 K N -0.156 120.160 120.400 -0.141 0.000 2.440 226 K HA 0.467 4.800 4.320 0.021 0.000 0.207 226 K C 1.585 178.089 176.600 -0.159 0.000 1.112 226 K CA 0.427 56.582 56.287 -0.221 0.000 1.036 226 K CB 1.364 33.727 32.500 -0.229 0.000 0.935 226 K HN 1.340 nan 8.250 nan 0.000 0.564 227 G N 2.547 111.293 108.800 -0.090 0.000 2.498 227 G HA2 -0.312 3.660 3.960 0.021 0.000 0.251 227 G HA3 -0.312 3.660 3.960 0.021 0.000 0.251 227 G C -0.706 174.174 174.900 -0.032 0.000 1.170 227 G CA -0.428 44.644 45.100 -0.047 0.000 0.944 227 G HN 0.235 nan 8.290 nan 0.000 0.567 228 R N 0.589 121.085 120.500 -0.008 0.000 2.531 228 R HA 0.551 4.904 4.340 0.021 0.000 0.273 228 R C 0.697 176.997 176.300 -0.001 0.000 1.070 228 R CA 0.419 56.522 56.100 0.005 0.000 1.112 228 R CB 0.985 31.303 30.300 0.030 0.000 1.049 228 R HN 1.052 nan 8.270 nan 0.000 0.508 229 G N 0.083 108.884 108.800 0.002 0.000 2.798 229 G HA2 0.527 4.499 3.960 0.021 0.000 0.286 229 G HA3 0.527 4.499 3.960 0.021 0.000 0.286 229 G C -1.471 173.443 174.900 0.024 0.000 1.389 229 G CA -0.549 44.556 45.100 0.008 0.000 0.894 229 G HN 0.339 nan 8.290 nan 0.000 0.488 230 V N 0.992 120.925 119.914 0.032 0.000 2.459 230 V HA 0.586 4.718 4.120 0.021 0.000 0.295 230 V C 0.104 176.212 176.094 0.024 0.000 1.029 230 V CA -0.627 61.693 62.300 0.033 0.000 0.874 230 V CB 1.099 32.947 31.823 0.042 0.000 0.985 230 V HN 0.789 nan 8.190 nan 0.000 0.438 231 I N 1.790 122.379 120.570 0.031 0.000 2.603 231 I HA 0.955 5.138 4.170 0.021 0.000 0.300 231 I C 0.285 176.445 176.117 0.072 0.000 1.017 231 I CA -0.833 60.490 61.300 0.037 0.000 1.098 231 I CB 1.980 39.999 38.000 0.030 0.000 1.279 231 I HN 0.624 nan 8.210 nan 0.000 0.437 232 A N 3.499 126.378 122.820 0.098 0.000 2.477 232 A HA 0.412 4.744 4.320 0.021 0.000 0.246 232 A C 0.977 178.651 177.584 0.149 0.000 1.078 232 A CA 0.307 52.470 52.037 0.209 0.000 0.770 232 A CB 0.030 19.197 19.000 0.279 0.000 1.011 232 A HN 0.943 nan 8.150 nan 0.000 0.494 233 T N -1.234 113.409 114.554 0.149 0.000 3.054 233 T HA 0.292 4.655 4.350 0.021 0.000 0.255 233 T C 0.302 175.021 174.700 0.032 0.000 1.035 233 T CA 0.291 62.434 62.100 0.072 0.000 0.941 233 T CB -0.480 68.419 68.868 0.052 0.000 1.026 233 T HN 0.867 nan 8.240 nan 0.000 0.533 234 K N 0.270 120.682 120.400 0.020 0.000 2.509 234 K HA 0.516 4.848 4.320 0.021 0.000 0.266 234 K C -1.114 175.454 176.600 -0.054 0.000 0.987 234 K CA -1.103 55.139 56.287 -0.075 0.000 0.868 234 K CB 1.568 33.946 32.500 -0.204 0.000 1.421 234 K HN 0.017 nan 8.250 nan 0.000 0.444 235 Q N 1.213 120.972 119.800 -0.069 0.000 2.313 235 Q HA 0.208 4.560 4.340 0.021 0.000 0.266 235 Q C -1.496 174.444 176.000 -0.100 0.000 0.989 235 Q CA -0.303 55.500 55.803 -0.001 0.000 0.890 235 Q CB 0.403 29.141 28.738 0.001 0.000 1.200 235 Q HN 0.463 nan 8.270 nan 0.000 0.396 236 F N 1.331 121.288 119.950 0.011 0.000 2.425 236 F HA 0.358 4.899 4.527 0.024 0.000 0.331 236 F C 0.371 176.179 175.800 0.013 0.000 1.085 236 F CA -0.584 57.424 58.000 0.014 0.000 1.028 236 F CB 1.960 40.967 39.000 0.012 0.000 1.177 236 F HN 0.423 nan 8.300 nan 0.000 0.487 237 S N 1.769 117.578 115.700 0.181 0.000 2.578 237 S HA 0.357 4.840 4.470 0.021 0.000 0.283 237 S C -0.159 174.511 174.600 0.116 0.000 1.195 237 S CA -0.885 57.382 58.200 0.112 0.000 1.050 237 S CB 1.180 64.420 63.200 0.065 0.000 1.012 237 S HN 0.573 nan 8.310 nan 0.000 0.511 238 R N 0.795 121.342 120.500 0.079 0.000 2.481 238 R HA 0.148 4.500 4.340 0.021 0.000 0.291 238 R C 1.273 177.610 176.300 0.062 0.000 0.934 238 R CA 1.528 57.665 56.100 0.061 0.000 1.116 238 R CB -0.618 29.708 30.300 0.044 0.000 0.895 238 R HN 1.037 nan 8.270 nan 0.000 0.410 239 G N 2.968 111.802 108.800 0.057 0.000 2.213 239 G HA2 -0.238 3.735 3.960 0.021 0.000 0.236 239 G HA3 -0.238 3.735 3.960 0.021 0.000 0.236 239 G C -0.345 174.603 174.900 0.080 0.000 0.991 239 G CA 0.153 45.287 45.100 0.057 0.000 0.629 239 G HN 0.681 nan 8.290 nan 0.000 0.517 240 D N 0.160 120.629 120.400 0.114 0.000 2.414 240 D HA 0.404 5.057 4.640 0.021 0.000 0.242 240 D C 0.543 176.951 176.300 0.180 0.000 1.129 240 D CA -0.322 53.784 54.000 0.176 0.000 0.885 240 D CB 0.406 41.371 40.800 0.275 0.000 1.198 240 D HN 0.201 nan 8.370 nan 0.000 0.437 241 F N 2.235 122.215 119.950 0.049 0.000 2.578 241 F HA 0.012 4.553 4.527 0.022 0.000 0.376 241 F C 0.819 176.665 175.800 0.077 0.000 1.085 241 F CA 0.057 58.064 58.000 0.012 0.000 1.260 241 F CB 0.543 39.528 39.000 -0.026 0.000 1.095 241 F HN 0.085 nan 8.300 nan 0.000 0.573 242 V N 5.640 125.220 119.914 -0.558 0.000 2.735 242 V HA 0.245 4.377 4.120 0.021 0.000 0.234 242 V C -0.061 175.708 176.094 -0.542 0.000 1.121 242 V CA 0.655 62.688 62.300 -0.446 0.000 1.160 242 V CB 0.690 32.179 31.823 -0.557 0.000 0.908 242 V HN 0.629 nan 8.190 nan 0.000 0.495 243 V N -0.445 118.911 119.914 -0.930 0.000 3.167 243 V HA 0.381 4.513 4.120 0.021 0.000 0.293 243 V C -1.482 174.299 176.094 -0.521 0.000 1.379 243 V CA -0.741 61.243 62.300 -0.526 0.000 1.019 243 V CB 2.231 33.936 31.823 -0.196 0.000 1.115 243 V HN 0.547 nan 8.190 nan 0.000 0.442 244 E N 2.734 122.892 120.200 -0.070 0.000 2.331 244 E HA 0.243 4.606 4.350 0.021 0.000 0.272 244 E C -1.407 175.216 176.600 0.039 0.000 1.036 244 E CA -0.470 55.957 56.400 0.045 0.000 0.864 244 E CB 0.941 30.778 29.700 0.227 0.000 1.035 244 E HN 0.658 nan 8.360 nan 0.000 0.408 245 Y N 5.467 125.721 120.300 -0.078 0.000 2.613 245 Y HA 0.055 4.628 4.550 0.037 0.000 0.354 245 Y C -0.636 175.287 175.900 0.038 0.000 1.063 245 Y CA -0.044 58.039 58.100 -0.028 0.000 1.384 245 Y CB -0.076 38.321 38.460 -0.105 0.000 1.199 245 Y HN 0.471 nan 8.280 nan 0.000 0.517 246 H N 4.459 123.400 119.070 -0.216 0.000 2.457 246 H HA 0.665 5.234 4.556 0.022 0.000 0.335 246 H C -0.190 175.058 175.328 -0.133 0.000 1.115 246 H CA 0.297 56.290 56.048 -0.091 0.000 1.219 246 H CB 1.499 31.230 29.762 -0.051 0.000 1.471 246 H HN 0.880 nan 8.280 nan 0.000 0.491 247 G N 3.299 111.887 108.800 -0.352 0.000 2.435 247 G HA2 0.003 3.975 3.960 0.021 0.000 0.296 247 G HA3 0.003 3.975 3.960 0.021 0.000 0.296 247 G C -1.445 173.348 174.900 -0.178 0.000 1.240 247 G CA -0.701 44.306 45.100 -0.155 0.000 0.872 247 G HN 0.492 nan 8.290 nan 0.000 0.480 248 D N 1.075 121.447 120.400 -0.047 0.000 2.336 248 D HA 0.389 5.042 4.640 0.021 0.000 0.249 248 D C -0.090 176.206 176.300 -0.005 0.000 1.213 248 D CA -0.068 53.918 54.000 -0.023 0.000 0.870 248 D CB 1.722 42.537 40.800 0.025 0.000 1.076 248 D HN 0.280 nan 8.370 nan 0.000 0.483 249 L N 5.018 126.224 121.223 -0.028 0.000 2.315 249 L HA 0.338 4.690 4.340 0.021 0.000 0.283 249 L C -0.285 176.616 176.870 0.051 0.000 1.089 249 L CA -0.002 54.847 54.840 0.015 0.000 0.833 249 L CB -0.085 41.950 42.059 -0.040 0.000 1.170 249 L HN 0.327 nan 8.230 nan 0.000 0.442 250 I N 1.211 121.828 120.570 0.078 0.000 3.042 250 I HA 0.755 4.937 4.170 0.021 0.000 0.310 250 I C -0.722 175.437 176.117 0.069 0.000 1.117 250 I CA -0.978 60.361 61.300 0.065 0.000 1.003 250 I CB 2.112 40.127 38.000 0.025 0.000 1.228 250 I HN 0.597 nan 8.210 nan 0.000 0.443 251 E N 2.786 122.988 120.200 0.002 0.000 2.504 251 E HA 0.364 4.727 4.350 0.021 0.000 0.253 251 E C 0.607 177.134 176.600 -0.122 0.000 1.151 251 E CA -0.587 55.717 56.400 -0.161 0.000 0.972 251 E CB 1.388 30.974 29.700 -0.190 0.000 1.247 251 E HN 0.765 nan 8.360 nan 0.000 0.519 252 I N -0.281 120.192 120.570 -0.161 0.000 2.315 252 I HA -0.245 3.937 4.170 0.021 0.000 0.248 252 I C 1.310 177.412 176.117 -0.027 0.000 1.117 252 I CA 1.541 62.802 61.300 -0.064 0.000 1.404 252 I CB -0.088 37.860 38.000 -0.086 0.000 1.071 252 I HN 0.627 nan 8.210 nan 0.000 0.419 253 T N 0.089 114.614 114.554 -0.047 0.000 2.674 253 T HA -0.240 4.123 4.350 0.021 0.000 0.265 253 T C 1.560 176.247 174.700 -0.023 0.000 1.039 253 T CA 1.926 64.007 62.100 -0.032 0.000 1.150 253 T CB -0.383 68.464 68.868 -0.036 0.000 0.864 253 T HN 0.413 nan 8.240 nan 0.000 0.427 254 D N 0.965 121.352 120.400 -0.023 0.000 2.144 254 D HA 0.004 4.656 4.640 0.021 0.000 0.199 254 D C 2.243 178.533 176.300 -0.017 0.000 0.984 254 D CA 1.125 55.112 54.000 -0.021 0.000 0.834 254 D CB -0.379 40.413 40.800 -0.014 0.000 0.955 254 D HN 0.339 nan 8.370 nan 0.000 0.465 255 A N 0.668 123.494 122.820 0.010 0.000 1.883 255 A HA -0.216 4.116 4.320 0.021 0.000 0.217 255 A C 2.137 179.768 177.584 0.078 0.000 1.186 255 A CA 1.656 53.729 52.037 0.061 0.000 0.624 255 A CB -0.445 18.637 19.000 0.137 0.000 0.822 255 A HN 0.223 nan 8.150 nan 0.000 0.444 256 K N -0.506 119.927 120.400 0.055 0.000 2.097 256 K HA -0.138 4.194 4.320 0.021 0.000 0.205 256 K C 2.188 178.774 176.600 -0.024 0.000 1.050 256 K CA 1.469 57.771 56.287 0.025 0.000 0.938 256 K CB -0.143 32.360 32.500 0.005 0.000 0.718 256 K HN 0.522 nan 8.250 nan 0.000 0.442 257 K N 1.492 121.866 120.400 -0.044 0.000 2.026 257 K HA -0.157 4.176 4.320 0.021 0.000 0.208 257 K C 2.117 178.629 176.600 -0.147 0.000 1.048 257 K CA 1.383 57.626 56.287 -0.073 0.000 0.929 257 K CB 0.083 32.546 32.500 -0.061 0.000 0.713 257 K HN 0.026 nan 8.250 nan 0.000 0.439 258 R N 0.354 120.730 120.500 -0.207 0.000 2.075 258 R HA -0.079 4.274 4.340 0.021 0.000 0.232 258 R C 2.318 178.234 176.300 -0.641 0.000 1.126 258 R CA 1.318 57.114 56.100 -0.507 0.000 0.963 258 R CB -0.191 29.838 30.300 -0.451 0.000 0.858 258 R HN 0.301 nan 8.270 nan 0.000 0.435 259 E N 0.837 120.912 120.200 -0.208 0.000 2.070 259 E HA -0.210 4.152 4.350 0.021 0.000 0.197 259 E C 2.051 178.644 176.600 -0.012 0.000 1.004 259 E CA 1.520 57.924 56.400 0.005 0.000 0.805 259 E CB -0.181 29.578 29.700 0.098 0.000 0.744 259 E HN 0.345 nan 8.360 nan 0.000 0.451 260 A N 0.958 123.749 122.820 -0.048 0.000 1.972 260 A HA -0.133 4.199 4.320 0.021 0.000 0.219 260 A C 2.296 179.864 177.584 -0.028 0.000 1.169 260 A CA 1.006 53.028 52.037 -0.024 0.000 0.635 260 A CB -0.508 18.474 19.000 -0.029 0.000 0.810 260 A HN 0.137 nan 8.150 nan 0.000 0.446 261 L N -2.141 119.021 121.223 -0.101 0.000 2.095 261 L HA -0.105 4.247 4.340 0.021 0.000 0.204 261 L C 2.472 179.374 176.870 0.055 0.000 1.080 261 L CA 0.857 55.655 54.840 -0.070 0.000 0.759 261 L CB -0.577 41.392 42.059 -0.151 0.000 0.914 261 L HN 0.393 nan 8.230 nan 0.000 0.439 262 Y N 0.222 120.556 120.300 0.056 0.000 2.224 262 Y HA -0.141 4.418 4.550 0.016 0.000 0.289 262 Y C 2.651 178.588 175.900 0.062 0.000 1.146 262 Y CA 0.463 58.603 58.100 0.067 0.000 1.182 262 Y CB -1.242 37.269 38.460 0.086 0.000 0.983 262 Y HN 0.109 nan 8.280 nan 0.000 0.524 263 A N -0.145 122.797 122.820 0.203 0.000 2.070 263 A HA -0.216 4.116 4.320 0.021 0.000 0.220 263 A C 1.997 179.639 177.584 0.097 0.000 1.159 263 A CA 1.522 53.636 52.037 0.130 0.000 0.656 263 A CB -0.602 18.452 19.000 0.089 0.000 0.800 263 A HN 0.580 nan 8.150 nan 0.000 0.453 264 Q N -1.088 118.768 119.800 0.093 0.000 2.424 264 Q HA 0.015 4.367 4.340 0.021 0.000 0.204 264 Q C -0.359 175.687 176.000 0.077 0.000 0.933 264 Q CA 0.399 56.244 55.803 0.070 0.000 0.929 264 Q CB 0.331 29.101 28.738 0.054 0.000 1.037 264 Q HN 0.524 nan 8.270 nan 0.000 0.511 265 D N 0.362 120.823 120.400 0.103 0.000 2.462 265 D HA 0.116 4.768 4.640 0.021 0.000 0.245 265 D C -1.958 174.398 176.300 0.092 0.000 1.122 265 D CA -2.333 51.723 54.000 0.095 0.000 0.864 265 D CB 1.582 42.448 40.800 0.111 0.000 1.098 265 D HN -0.139 nan 8.370 nan 0.000 0.541 266 P HA -0.078 nan 4.420 nan 0.000 0.229 266 P C 1.037 178.378 177.300 0.069 0.000 1.160 266 P CA 0.471 63.613 63.100 0.070 0.000 0.777 266 P CB 0.236 31.969 31.700 0.055 0.000 0.814 267 S N -1.591 114.148 115.700 0.064 0.000 2.489 267 S HA -0.003 4.479 4.470 0.021 0.000 0.228 267 S C 0.947 175.586 174.600 0.065 0.000 0.995 267 S CA 0.251 58.486 58.200 0.059 0.000 0.934 267 S CB -1.521 61.709 63.200 0.050 0.000 0.771 267 S HN 0.059 nan 8.310 nan 0.000 0.522 268 T N 2.519 117.113 114.554 0.066 0.000 2.851 268 T HA 0.567 4.929 4.350 0.021 0.000 0.298 268 T C 0.729 175.463 174.700 0.057 0.000 0.977 268 T CA -0.072 62.056 62.100 0.046 0.000 1.126 268 T CB 1.192 70.070 68.868 0.017 0.000 0.916 268 T HN 0.447 nan 8.240 nan 0.000 0.529 269 G N 0.414 109.280 108.800 0.109 0.000 2.543 269 G HA2 0.412 4.384 3.960 0.021 0.000 0.290 269 G HA3 0.412 4.384 3.960 0.021 0.000 0.290 269 G C -0.610 174.227 174.900 -0.105 0.000 1.310 269 G CA -0.628 44.496 45.100 0.039 0.000 1.025 269 G HN 0.826 nan 8.290 nan 0.000 0.502 270 C N -0.012 119.046 119.300 -0.403 0.000 2.258 270 C HA 0.491 4.963 4.460 0.021 0.000 0.321 270 C C -0.447 174.221 174.990 -0.537 0.000 1.168 270 C CA -0.524 58.306 59.018 -0.313 0.000 1.531 270 C CB -1.448 26.174 27.740 -0.196 0.000 2.095 270 C HN 0.687 nan 8.230 nan 0.000 0.449 271 Y N 0.392 120.690 120.300 -0.003 0.000 2.672 271 Y HA 0.339 4.903 4.550 0.023 0.000 0.252 271 Y C 0.818 176.811 175.900 0.155 0.000 1.132 271 Y CA -0.339 57.811 58.100 0.082 0.000 1.228 271 Y CB -0.032 38.459 38.460 0.052 0.000 1.310 271 Y HN 0.512 nan 8.280 nan 0.000 0.549 272 M N 0.929 120.638 119.600 0.183 0.000 2.120 272 M HA 0.195 4.688 4.480 0.021 0.000 0.354 272 M C -1.414 174.909 176.300 0.037 0.000 1.287 272 M CA -0.268 55.107 55.300 0.124 0.000 1.103 272 M CB 0.638 33.317 32.600 0.131 0.000 1.623 272 M HN 0.061 nan 8.290 nan 0.000 0.471 273 Y N 4.067 124.295 120.300 -0.120 0.000 2.402 273 Y HA 0.403 4.956 4.550 0.005 0.000 0.332 273 Y C -1.294 174.577 175.900 -0.047 0.000 0.960 273 Y CA -1.397 56.610 58.100 -0.156 0.000 1.228 273 Y CB 0.382 38.550 38.460 -0.487 0.000 1.120 273 Y HN 0.453 nan 8.280 nan 0.000 0.491 274 Y N 6.262 126.813 120.300 0.418 0.000 2.301 274 Y HA 0.490 5.063 4.550 0.039 0.000 0.325 274 Y C -0.215 175.947 175.900 0.437 0.000 1.203 274 Y CA -0.224 58.059 58.100 0.306 0.000 1.255 274 Y CB 0.846 39.395 38.460 0.147 0.000 1.232 274 Y HN 0.481 nan 8.280 nan 0.000 0.501 275 F N -1.221 118.898 119.950 0.281 0.000 2.713 275 F HA 0.623 5.153 4.527 0.004 0.000 0.311 275 F C -1.667 174.277 175.800 0.239 0.000 1.141 275 F CA -1.460 56.663 58.000 0.204 0.000 0.939 275 F CB 1.357 40.407 39.000 0.083 0.000 1.325 275 F HN 0.134 nan 8.300 nan 0.000 0.453 276 Q N 1.493 121.484 119.800 0.318 0.000 2.271 276 Q HA 0.507 4.860 4.340 0.021 0.000 0.258 276 Q C -1.998 174.256 176.000 0.424 0.000 0.936 276 Q CA -0.588 55.356 55.803 0.236 0.000 0.909 276 Q CB 1.662 30.504 28.738 0.173 0.000 1.253 276 Q HN 0.674 nan 8.270 nan 0.000 0.440 277 Y N 2.882 123.328 120.300 0.243 0.000 2.401 277 Y HA 0.308 4.867 4.550 0.014 0.000 0.330 277 Y C -0.631 175.404 175.900 0.224 0.000 1.071 277 Y CA -1.001 57.245 58.100 0.244 0.000 1.049 277 Y CB 0.892 39.478 38.460 0.211 0.000 1.239 277 Y HN 0.634 nan 8.280 nan 0.000 0.437 278 L N 5.649 126.672 121.223 -0.333 0.000 3.739 278 L HA -0.379 3.974 4.340 0.021 0.000 0.442 278 L C 0.556 177.381 176.870 -0.076 0.000 1.241 278 L CA 1.196 55.861 54.840 -0.291 0.000 0.819 278 L CB -2.058 39.701 42.059 -0.500 0.000 1.679 278 L HN 0.881 nan 8.230 nan 0.000 0.889 279 S N -2.632 113.058 115.700 -0.017 0.000 3.490 279 S HA -0.190 4.292 4.470 0.021 0.000 0.301 279 S C 0.315 174.909 174.600 -0.010 0.000 1.233 279 S CA 1.841 60.038 58.200 -0.005 0.000 0.914 279 S CB -0.765 62.423 63.200 -0.020 0.000 1.047 279 S HN 0.704 nan 8.310 nan 0.000 0.602 280 K N 0.318 120.725 120.400 0.012 0.000 2.435 280 K HA 0.522 4.854 4.320 0.021 0.000 0.251 280 K C -0.508 175.999 176.600 -0.154 0.000 0.954 280 K CA -0.702 55.521 56.287 -0.107 0.000 0.820 280 K CB 1.615 33.994 32.500 -0.202 0.000 1.292 280 K HN 0.027 nan 8.250 nan 0.000 0.436 281 T N 1.929 116.320 114.554 -0.271 0.000 2.780 281 T HA 0.344 4.706 4.350 0.021 0.000 0.294 281 T C -0.899 173.485 174.700 -0.526 0.000 0.949 281 T CA -0.062 61.894 62.100 -0.240 0.000 1.074 281 T CB 0.030 68.840 68.868 -0.096 0.000 0.910 281 T HN 0.252 nan 8.240 nan 0.000 0.501 282 Y N 0.435 120.468 120.300 -0.446 0.000 2.630 282 Y HA 0.656 5.215 4.550 0.015 0.000 0.337 282 Y C 0.203 175.767 175.900 -0.561 0.000 1.051 282 Y CA -1.026 56.715 58.100 -0.598 0.000 1.121 282 Y CB 1.733 39.602 38.460 -0.986 0.000 1.299 282 Y HN 0.694 nan 8.280 nan 0.000 0.498 283 C N 1.445 120.655 119.300 -0.150 0.000 2.701 283 C HA 0.706 5.178 4.460 0.021 0.000 0.336 283 C C -1.313 173.721 174.990 0.073 0.000 1.123 283 C CA -0.643 58.276 59.018 -0.166 0.000 1.326 283 C CB 0.091 27.530 27.740 -0.502 0.000 1.833 283 C HN 0.592 nan 8.230 nan 0.000 0.473 284 V N 5.593 125.629 119.914 0.204 0.000 2.353 284 V HA 0.250 4.383 4.120 0.021 0.000 0.264 284 V C 0.101 176.328 176.094 0.222 0.000 1.049 284 V CA 0.261 62.688 62.300 0.211 0.000 0.896 284 V CB 0.946 32.942 31.823 0.288 0.000 1.025 284 V HN 0.858 nan 8.190 nan 0.000 0.475 285 D N 5.015 125.497 120.400 0.137 0.000 2.411 285 D HA 0.410 5.062 4.640 0.021 0.000 0.225 285 D C 0.557 176.946 176.300 0.149 0.000 1.156 285 D CA -0.350 53.746 54.000 0.160 0.000 0.874 285 D CB 1.542 42.430 40.800 0.146 0.000 1.034 285 D HN 0.567 nan 8.370 nan 0.000 0.502 286 A N 3.269 126.212 122.820 0.205 0.000 2.684 286 A HA 0.171 4.504 4.320 0.021 0.000 0.288 286 A C 1.630 179.156 177.584 -0.098 0.000 1.337 286 A CA -0.316 51.748 52.037 0.045 0.000 0.946 286 A CB -0.157 18.807 19.000 -0.060 0.000 1.093 286 A HN 0.534 nan 8.150 nan 0.000 0.543 287 T N -0.171 114.354 114.554 -0.048 0.000 2.777 287 T HA -0.084 4.279 4.350 0.021 0.000 0.266 287 T C 1.244 175.754 174.700 -0.316 0.000 1.040 287 T CA 0.855 62.824 62.100 -0.218 0.000 1.141 287 T CB -0.203 68.497 68.868 -0.280 0.000 0.868 287 T HN 0.606 nan 8.240 nan 0.000 0.444 288 R N 2.397 122.801 120.500 -0.160 0.000 2.522 288 R HA -0.007 4.345 4.340 0.021 0.000 0.284 288 R C -0.324 175.863 176.300 -0.188 0.000 1.032 288 R CA 0.012 56.035 56.100 -0.129 0.000 1.049 288 R CB 0.339 30.611 30.300 -0.046 0.000 0.956 288 R HN 0.199 nan 8.270 nan 0.000 0.422 289 E N 3.084 123.183 120.200 -0.169 0.000 2.328 289 E HA 0.011 4.374 4.350 0.021 0.000 0.265 289 E C -0.021 176.519 176.600 -0.100 0.000 1.057 289 E CA 0.365 56.669 56.400 -0.160 0.000 0.916 289 E CB 1.167 30.796 29.700 -0.118 0.000 0.993 289 E HN 0.704 nan 8.360 nan 0.000 0.446 290 T N -0.311 114.184 114.554 -0.099 0.000 2.773 290 T HA 0.316 4.679 4.350 0.021 0.000 0.278 290 T C 0.625 175.290 174.700 -0.058 0.000 1.011 290 T CA -0.834 61.230 62.100 -0.061 0.000 1.014 290 T CB 0.712 69.555 68.868 -0.041 0.000 1.293 290 T HN 0.318 nan 8.240 nan 0.000 0.554 291 N N -0.269 118.403 118.700 -0.047 0.000 2.398 291 N HA 0.089 4.842 4.740 0.021 0.000 0.188 291 N C -0.017 175.465 175.510 -0.047 0.000 1.122 291 N CA -0.452 52.573 53.050 -0.042 0.000 0.866 291 N CB 0.220 38.686 38.487 -0.035 0.000 0.970 291 N HN 0.132 nan 8.380 nan 0.000 0.462 292 R N 0.983 121.447 120.500 -0.060 0.000 2.490 292 R HA 0.150 4.502 4.340 0.021 0.000 0.280 292 R C 1.027 177.293 176.300 -0.056 0.000 1.077 292 R CA -0.083 55.977 56.100 -0.067 0.000 1.065 292 R CB 0.822 31.078 30.300 -0.073 0.000 1.003 292 R HN 0.191 nan 8.270 nan 0.000 0.470 293 L N 1.179 122.379 121.223 -0.039 0.000 2.463 293 L HA 0.107 4.459 4.340 0.021 0.000 0.219 293 L C 2.171 179.040 176.870 -0.002 0.000 1.088 293 L CA 0.776 55.609 54.840 -0.012 0.000 0.849 293 L CB -0.191 41.872 42.059 0.007 0.000 1.012 293 L HN 0.833 nan 8.230 nan 0.000 0.468 294 G N 1.677 110.450 108.800 -0.045 0.000 2.440 294 G HA2 -0.289 3.683 3.960 0.021 0.000 0.218 294 G HA3 -0.289 3.683 3.960 0.021 0.000 0.218 294 G C 1.632 176.548 174.900 0.026 0.000 1.154 294 G CA 0.912 46.001 45.100 -0.019 0.000 0.767 294 G HN 0.482 nan 8.290 nan 0.000 0.552 295 R N 0.172 120.546 120.500 -0.209 0.000 2.241 295 R HA 0.118 4.471 4.340 0.021 0.000 0.224 295 R C 1.830 178.297 176.300 0.278 0.000 1.101 295 R CA 1.010 57.075 56.100 -0.059 0.000 0.995 295 R CB -0.469 29.731 30.300 -0.166 0.000 0.870 295 R HN 0.401 nan 8.270 nan 0.000 0.463 296 L N 1.024 122.362 121.223 0.191 0.000 2.607 296 L HA 0.303 4.655 4.340 0.021 0.000 0.228 296 L C 0.640 177.630 176.870 0.200 0.000 1.123 296 L CA -0.306 54.653 54.840 0.197 0.000 0.890 296 L CB 0.124 42.249 42.059 0.110 0.000 1.103 296 L HN 0.092 nan 8.230 nan 0.000 0.468 297 I N 0.888 121.632 120.570 0.291 0.000 2.496 297 I HA 0.019 4.201 4.170 0.021 0.000 0.285 297 I C 0.346 176.633 176.117 0.282 0.000 1.080 297 I CA -0.043 61.439 61.300 0.303 0.000 1.404 297 I CB 0.484 38.755 38.000 0.452 0.000 1.403 297 I HN 0.181 nan 8.210 nan 0.000 0.539 298 N N 3.698 122.440 118.700 0.070 0.000 2.405 298 N HA 0.178 4.930 4.740 0.021 0.000 0.269 298 N C -0.569 174.687 175.510 -0.423 0.000 1.249 298 N CA -0.449 52.521 53.050 -0.133 0.000 0.974 298 N CB 0.496 38.863 38.487 -0.199 0.000 1.204 298 N HN 0.524 nan 8.380 nan 0.000 0.565 299 H N -1.074 117.462 119.070 -0.891 0.000 2.473 299 H HA 0.506 5.072 4.556 0.018 0.000 0.327 299 H C -0.928 174.138 175.328 -0.438 0.000 1.105 299 H CA -0.171 55.249 56.048 -1.048 0.000 1.280 299 H CB 0.750 29.734 29.762 -1.297 0.000 1.450 299 H HN 0.318 nan 8.280 nan 0.000 0.492 300 S N 3.036 118.126 115.700 -1.017 0.000 2.533 300 S HA 0.214 4.696 4.470 0.021 0.000 0.271 300 S C 0.136 174.313 174.600 -0.704 0.000 1.143 300 S CA -0.899 56.849 58.200 -0.753 0.000 0.891 300 S CB 1.232 64.250 63.200 -0.303 0.000 1.105 300 S HN 0.852 nan 8.310 nan 0.000 0.468 301 K N 1.383 121.530 120.400 -0.422 0.000 2.365 301 K HA 0.116 4.449 4.320 0.021 0.000 0.199 301 K C 0.103 176.656 176.600 -0.078 0.000 1.045 301 K CA 0.756 56.950 56.287 -0.154 0.000 0.962 301 K CB -0.073 32.419 32.500 -0.013 0.000 0.759 301 K HN 0.536 nan 8.250 nan 0.000 0.469 302 C N 1.069 120.315 119.300 -0.090 0.000 2.814 302 C HA 0.333 4.806 4.460 0.021 0.000 0.242 302 C C 0.979 175.938 174.990 -0.052 0.000 1.704 302 C CA -1.366 57.626 59.018 -0.044 0.000 1.608 302 C CB -0.438 27.288 27.740 -0.023 0.000 2.939 302 C HN 0.435 nan 8.230 nan 0.000 0.512 303 G N 1.743 110.506 108.800 -0.062 0.000 2.531 303 G HA2 0.299 4.272 3.960 0.021 0.000 0.253 303 G HA3 0.299 4.272 3.960 0.021 0.000 0.253 303 G C 0.592 175.487 174.900 -0.008 0.000 1.439 303 G CA 0.074 45.146 45.100 -0.046 0.000 1.056 303 G HN 0.528 nan 8.290 nan 0.000 0.555 304 N N -2.653 116.050 118.700 0.005 0.000 2.118 304 N HA 0.169 4.921 4.740 0.021 0.000 0.226 304 N C -0.434 175.073 175.510 -0.005 0.000 1.305 304 N CA -0.319 52.731 53.050 0.000 0.000 0.890 304 N CB 0.193 38.673 38.487 -0.012 0.000 1.118 304 N HN 0.311 nan 8.380 nan 0.000 0.511 305 C N 0.417 119.736 119.300 0.032 0.000 2.634 305 C HA 0.681 5.154 4.460 0.021 0.000 0.313 305 C C -0.774 174.254 174.990 0.064 0.000 1.198 305 C CA -0.664 58.362 59.018 0.014 0.000 1.605 305 C CB 1.398 29.141 27.740 0.005 0.000 2.196 305 C HN 0.406 nan 8.230 nan 0.000 0.486 306 Q N 1.234 121.036 119.800 0.002 0.000 2.340 306 Q HA 0.522 4.875 4.340 0.021 0.000 0.268 306 Q C -0.590 175.374 176.000 -0.060 0.000 1.031 306 Q CA 0.155 55.970 55.803 0.020 0.000 0.804 306 Q CB 1.372 30.124 28.738 0.023 0.000 1.286 306 Q HN 0.787 nan 8.270 nan 0.000 0.448 307 T N 4.650 119.167 114.554 -0.062 0.000 2.869 307 T HA 0.508 4.870 4.350 0.021 0.000 0.295 307 T C -0.540 174.095 174.700 -0.108 0.000 0.987 307 T CA -0.523 61.478 62.100 -0.165 0.000 1.109 307 T CB 0.450 69.193 68.868 -0.208 0.000 0.932 307 T HN 0.331 nan 8.240 nan 0.000 0.518 308 K N 2.186 122.501 120.400 -0.141 0.000 2.426 308 K HA 0.399 4.731 4.320 0.021 0.000 0.251 308 K C -0.997 175.521 176.600 -0.136 0.000 0.941 308 K CA -0.988 55.249 56.287 -0.084 0.000 0.808 308 K CB 2.385 34.874 32.500 -0.019 0.000 1.265 308 K HN 0.350 nan 8.250 nan 0.000 0.432 309 L N 2.968 124.125 121.223 -0.111 0.000 2.319 309 L HA 0.247 4.599 4.340 0.021 0.000 0.280 309 L C -0.940 175.920 176.870 -0.016 0.000 1.099 309 L CA 0.183 54.929 54.840 -0.156 0.000 0.828 309 L CB -0.108 41.891 42.059 -0.100 0.000 1.150 309 L HN 0.672 nan 8.230 nan 0.000 0.442 310 H N 3.818 122.819 119.070 -0.116 0.000 2.727 310 H HA 0.324 4.891 4.556 0.019 0.000 0.330 310 H C -0.999 174.322 175.328 -0.012 0.000 0.986 310 H CA -0.581 55.446 56.048 -0.034 0.000 1.251 310 H CB 0.948 30.704 29.762 -0.009 0.000 1.493 310 H HN 0.636 nan 8.280 nan 0.000 0.515 311 D N 5.246 125.477 120.400 -0.281 0.000 2.232 311 D HA 0.175 4.827 4.640 0.021 0.000 0.242 311 D C -0.425 175.775 176.300 -0.167 0.000 1.093 311 D CA -0.355 53.556 54.000 -0.148 0.000 0.845 311 D CB 0.765 41.553 40.800 -0.020 0.000 1.124 311 D HN 0.581 nan 8.370 nan 0.000 0.467 312 I N 3.391 123.966 120.570 0.008 0.000 2.405 312 I HA 0.100 4.282 4.170 0.021 0.000 0.280 312 I C -0.014 176.126 176.117 0.039 0.000 1.027 312 I CA -0.611 60.700 61.300 0.019 0.000 1.161 312 I CB 1.027 39.069 38.000 0.070 0.000 1.300 312 I HN 0.303 nan 8.210 nan 0.000 0.463 313 D N 5.568 125.980 120.400 0.020 0.000 2.701 313 D HA -0.208 4.444 4.640 0.021 0.000 0.235 313 D C 1.150 177.482 176.300 0.052 0.000 1.155 313 D CA 1.546 55.565 54.000 0.032 0.000 0.649 313 D CB -0.686 40.131 40.800 0.027 0.000 1.050 313 D HN 1.151 nan 8.370 nan 0.000 0.425 314 G N -2.198 106.650 108.800 0.079 0.000 2.175 314 G HA2 -0.296 3.676 3.960 0.021 0.000 0.244 314 G HA3 -0.296 3.676 3.960 0.021 0.000 0.244 314 G C 0.315 175.275 174.900 0.100 0.000 0.982 314 G CA 0.138 45.321 45.100 0.138 0.000 0.641 314 G HN 0.550 nan 8.290 nan 0.000 0.527 315 V N 3.455 123.372 119.914 0.005 0.000 2.350 315 V HA 0.512 4.644 4.120 0.021 0.000 0.276 315 V C -1.581 174.341 176.094 -0.287 0.000 1.028 315 V CA -1.525 60.699 62.300 -0.127 0.000 0.860 315 V CB 1.684 33.480 31.823 -0.046 0.000 0.990 315 V HN 0.225 nan 8.190 nan 0.000 0.453 316 P HA 0.345 nan 4.420 nan 0.000 0.279 316 P C -0.919 176.008 177.300 -0.622 0.000 1.239 316 P CA -0.129 62.555 63.100 -0.692 0.000 0.789 316 P CB 0.872 31.978 31.700 -0.990 0.000 0.933 317 H N 1.631 120.517 119.070 -0.306 0.000 2.717 317 H HA 0.383 4.951 4.556 0.021 0.000 0.366 317 H C -0.325 174.795 175.328 -0.348 0.000 1.132 317 H CA -0.798 55.112 56.048 -0.231 0.000 1.180 317 H CB 1.939 31.671 29.762 -0.051 0.000 1.678 317 H HN 0.285 nan 8.280 nan 0.000 0.537 318 L N 4.732 125.776 121.223 -0.298 0.000 2.264 318 L HA 0.429 4.782 4.340 0.021 0.000 0.289 318 L C 0.338 177.090 176.870 -0.198 0.000 1.044 318 L CA -0.534 54.060 54.840 -0.409 0.000 0.807 318 L CB 0.724 42.377 42.059 -0.676 0.000 1.192 318 L HN 0.425 nan 8.230 nan 0.000 0.425 319 I N 0.697 121.149 120.570 -0.196 0.000 2.785 319 I HA 0.565 4.748 4.170 0.021 0.000 0.302 319 I C -1.278 174.666 176.117 -0.289 0.000 1.069 319 I CA -1.108 60.077 61.300 -0.192 0.000 1.045 319 I CB 2.172 40.131 38.000 -0.068 0.000 1.236 319 I HN 0.242 nan 8.210 nan 0.000 0.429 320 L N 5.845 126.826 121.223 -0.403 0.000 2.282 320 L HA 0.527 4.880 4.340 0.021 0.000 0.288 320 L C -0.307 176.337 176.870 -0.378 0.000 1.033 320 L CA -0.361 54.258 54.840 -0.368 0.000 0.807 320 L CB 1.378 43.218 42.059 -0.365 0.000 1.209 320 L HN 0.434 nan 8.230 nan 0.000 0.423 321 I N 2.500 122.938 120.570 -0.220 0.000 2.474 321 I HA 0.500 4.682 4.170 0.021 0.000 0.294 321 I C 0.434 176.492 176.117 -0.098 0.000 1.005 321 I CA -0.944 60.275 61.300 -0.136 0.000 1.113 321 I CB 1.756 39.723 38.000 -0.054 0.000 1.289 321 I HN 0.633 nan 8.210 nan 0.000 0.436 322 A N 3.966 126.744 122.820 -0.070 0.000 2.492 322 A HA 0.286 4.618 4.320 0.021 0.000 0.254 322 A C 1.098 178.680 177.584 -0.004 0.000 1.091 322 A CA 0.148 52.159 52.037 -0.045 0.000 0.768 322 A CB 0.047 19.051 19.000 0.007 0.000 1.028 322 A HN 0.861 nan 8.150 nan 0.000 0.498 323 S N 1.929 117.628 115.700 -0.002 0.000 2.558 323 S HA 0.209 4.691 4.470 0.021 0.000 0.217 323 S C 0.631 175.244 174.600 0.021 0.000 0.975 323 S CA 0.279 58.487 58.200 0.014 0.000 0.912 323 S CB -0.246 62.965 63.200 0.018 0.000 0.776 323 S HN 0.984 nan 8.310 nan 0.000 0.526 324 R N -0.833 119.681 120.500 0.024 0.000 2.741 324 R HA 0.477 4.829 4.340 0.021 0.000 0.274 324 R C -2.299 174.029 176.300 0.046 0.000 1.029 324 R CA -1.022 55.097 56.100 0.031 0.000 0.880 324 R CB -0.268 30.046 30.300 0.024 0.000 1.264 324 R HN -0.146 nan 8.270 nan 0.000 0.465 325 D N 1.004 121.435 120.400 0.051 0.000 2.458 325 D HA 0.197 4.850 4.640 0.021 0.000 0.243 325 D C -0.201 176.143 176.300 0.074 0.000 1.146 325 D CA 0.484 54.526 54.000 0.070 0.000 0.877 325 D CB 0.558 41.391 40.800 0.055 0.000 1.176 325 D HN 0.317 nan 8.370 nan 0.000 0.461 326 I N 1.793 122.433 120.570 0.117 0.000 2.362 326 I HA 0.364 4.546 4.170 0.021 0.000 0.289 326 I C 0.478 176.676 176.117 0.135 0.000 0.994 326 I CA -0.980 60.388 61.300 0.115 0.000 1.158 326 I CB 1.563 39.632 38.000 0.114 0.000 1.315 326 I HN 0.279 nan 8.210 nan 0.000 0.451 327 A N 4.998 127.869 122.820 0.086 0.000 2.407 327 A HA 0.671 5.003 4.320 0.021 0.000 0.248 327 A C 0.570 178.206 177.584 0.086 0.000 1.082 327 A CA -0.375 51.705 52.037 0.072 0.000 0.785 327 A CB 0.442 19.468 19.000 0.044 0.000 1.020 327 A HN 0.860 nan 8.150 nan 0.000 0.489 328 A N 0.866 123.727 122.820 0.069 0.000 2.565 328 A HA 0.460 4.792 4.320 0.021 0.000 0.237 328 A C 1.639 179.254 177.584 0.052 0.000 1.053 328 A CA 0.930 53.005 52.037 0.064 0.000 0.755 328 A CB -0.753 18.268 19.000 0.035 0.000 0.980 328 A HN 2.758 nan 8.150 nan 0.000 0.506 329 G N 1.113 109.946 108.800 0.056 0.000 2.217 329 G HA2 -0.245 3.728 3.960 0.021 0.000 0.246 329 G HA3 -0.245 3.728 3.960 0.021 0.000 0.246 329 G C 0.159 175.079 174.900 0.033 0.000 0.990 329 G CA 0.600 45.722 45.100 0.038 0.000 0.627 329 G HN 1.480 nan 8.290 nan 0.000 0.522 330 E N 0.807 121.030 120.200 0.040 0.000 2.319 330 E HA 0.607 4.969 4.350 0.021 0.000 0.268 330 E C 0.027 176.639 176.600 0.019 0.000 1.050 330 E CA -0.645 55.770 56.400 0.024 0.000 0.878 330 E CB 1.150 30.863 29.700 0.022 0.000 1.066 330 E HN 0.326 nan 8.360 nan 0.000 0.406 331 E N 2.994 123.195 120.200 0.002 0.000 2.344 331 E HA 0.084 4.447 4.350 0.021 0.000 0.270 331 E C -0.463 176.130 176.600 -0.013 0.000 1.021 331 E CA -0.433 55.964 56.400 -0.006 0.000 0.887 331 E CB 0.613 30.301 29.700 -0.021 0.000 0.997 331 E HN 0.456 nan 8.360 nan 0.000 0.429 332 L N 5.528 126.744 121.223 -0.013 0.000 2.453 332 L HA 0.213 4.565 4.340 0.021 0.000 0.272 332 L C -0.142 176.743 176.870 0.024 0.000 1.182 332 L CA 0.165 54.996 54.840 -0.016 0.000 0.858 332 L CB 0.101 42.139 42.059 -0.035 0.000 1.120 332 L HN 0.479 nan 8.230 nan 0.000 0.474 333 L N 4.268 125.514 121.223 0.038 0.000 2.472 333 L HA 0.564 4.917 4.340 0.021 0.000 0.260 333 L C -0.788 176.152 176.870 0.117 0.000 0.963 333 L CA -0.552 54.294 54.840 0.009 0.000 0.829 333 L CB 2.086 44.090 42.059 -0.090 0.000 1.348 333 L HN 0.475 nan 8.230 nan 0.000 0.408 334 F N -1.087 118.860 119.950 -0.006 0.000 2.650 334 F HA 0.619 5.150 4.527 0.007 0.000 0.320 334 F C -0.704 175.107 175.800 0.017 0.000 1.091 334 F CA -1.100 56.918 58.000 0.030 0.000 0.962 334 F CB 1.165 40.235 39.000 0.117 0.000 1.363 334 F HN 0.300 nan 8.300 nan 0.000 0.482 335 D N 1.343 121.851 120.400 0.181 0.000 2.336 335 D HA 0.107 4.760 4.640 0.021 0.000 0.249 335 D C 0.578 177.122 176.300 0.407 0.000 1.213 335 D CA 0.036 54.105 54.000 0.116 0.000 0.870 335 D CB 0.219 41.105 40.800 0.143 0.000 1.076 335 D HN 0.506 nan 8.370 nan 0.000 0.483 336 Y N 2.784 123.235 120.300 0.251 0.000 2.333 336 Y HA -0.005 4.551 4.550 0.011 0.000 0.290 336 Y C 2.369 178.282 175.900 0.022 0.000 1.144 336 Y CA 1.084 59.184 58.100 -0.001 0.000 1.228 336 Y CB -0.580 37.794 38.460 -0.143 0.000 0.985 336 Y HN 0.722 nan 8.280 nan 0.000 0.542 337 G N -0.348 108.607 108.800 0.258 0.000 2.184 337 G HA2 -0.297 3.675 3.960 0.021 0.000 0.264 337 G HA3 -0.297 3.675 3.960 0.021 0.000 0.264 337 G C 0.101 175.040 174.900 0.066 0.000 0.975 337 G CA 0.385 45.581 45.100 0.160 0.000 0.642 337 G HN 0.391 nan 8.290 nan 0.000 0.536 338 D N 0.309 120.711 120.400 0.004 0.000 2.352 338 D HA 0.419 5.071 4.640 0.021 0.000 0.245 338 D C 1.462 177.699 176.300 -0.105 0.000 1.224 338 D CA -0.363 53.599 54.000 -0.063 0.000 0.879 338 D CB 0.188 40.924 40.800 -0.107 0.000 1.057 338 D HN 0.451 nan 8.370 nan 0.000 0.491 339 R N 1.490 121.948 120.500 -0.070 0.000 2.397 339 R HA 0.093 4.445 4.340 0.021 0.000 0.241 339 R C 0.730 176.978 176.300 -0.086 0.000 0.914 339 R CA -0.292 55.761 56.100 -0.079 0.000 1.071 339 R CB 0.345 30.623 30.300 -0.037 0.000 1.116 339 R HN 0.390 nan 8.270 nan 0.000 0.524 340 S N 0.759 116.408 115.700 -0.086 0.000 2.560 340 S HA -0.010 4.472 4.470 0.021 0.000 0.284 340 S C 1.146 175.694 174.600 -0.086 0.000 1.327 340 S CA -0.438 57.717 58.200 -0.076 0.000 1.055 340 S CB 1.541 64.698 63.200 -0.071 0.000 0.868 340 S HN 0.041 nan 8.310 nan 0.000 0.506 341 K N 3.031 123.388 120.400 -0.071 0.000 2.103 341 K HA -0.079 4.254 4.320 0.021 0.000 0.207 341 K C 2.159 178.715 176.600 -0.073 0.000 1.048 341 K CA 1.884 58.128 56.287 -0.072 0.000 0.930 341 K CB -1.170 31.297 32.500 -0.056 0.000 0.716 341 K HN 0.826 nan 8.250 nan 0.000 0.444 342 A N -0.265 122.518 122.820 -0.061 0.000 1.940 342 A HA -0.144 4.188 4.320 0.021 0.000 0.219 342 A C 2.280 179.837 177.584 -0.046 0.000 1.176 342 A CA 2.241 54.248 52.037 -0.050 0.000 0.631 342 A CB -0.713 18.263 19.000 -0.040 0.000 0.814 342 A HN 0.380 nan 8.150 nan 0.000 0.446 343 S N -0.693 114.971 115.700 -0.060 0.000 2.388 343 S HA 0.068 4.550 4.470 0.021 0.000 0.223 343 S C 1.784 176.326 174.600 -0.096 0.000 1.034 343 S CA 0.940 59.116 58.200 -0.041 0.000 0.963 343 S CB -0.339 62.790 63.200 -0.119 0.000 0.827 343 S HN 0.519 nan 8.310 nan 0.000 0.481 344 I N 1.754 122.224 120.570 -0.166 0.000 2.394 344 I HA -0.159 4.023 4.170 0.021 0.000 0.251 344 I C 2.393 178.394 176.117 -0.194 0.000 1.136 344 I CA 1.077 62.241 61.300 -0.227 0.000 1.425 344 I CB -0.273 37.606 38.000 -0.202 0.000 1.079 344 I HN 0.341 nan 8.210 nan 0.000 0.425 345 E N 0.781 120.896 120.200 -0.141 0.000 2.085 345 E HA -0.235 4.128 4.350 0.021 0.000 0.194 345 E C 2.172 178.674 176.600 -0.163 0.000 0.994 345 E CA 1.502 57.827 56.400 -0.125 0.000 0.801 345 E CB -0.132 29.512 29.700 -0.093 0.000 0.743 345 E HN 0.528 nan 8.360 nan 0.000 0.453 346 A N 0.344 123.036 122.820 -0.212 0.000 2.147 346 A HA -0.011 4.321 4.320 0.021 0.000 0.211 346 A C 0.543 177.732 177.584 -0.658 0.000 1.160 346 A CA 0.324 52.131 52.037 -0.384 0.000 0.781 346 A CB 0.206 18.968 19.000 -0.398 0.000 0.842 346 A HN 0.199 nan 8.150 nan 0.000 0.475 347 H N -0.979 117.902 119.070 -0.314 0.000 2.429 347 H HA 0.192 4.762 4.556 0.023 0.000 0.231 347 H C -2.375 172.446 175.328 -0.844 0.000 1.416 347 H CA -1.411 54.257 56.048 -0.634 0.000 1.443 347 H CB 0.739 29.962 29.762 -0.899 0.000 1.591 347 H HN 0.223 nan 8.280 nan 0.000 0.507 348 P HA -0.144 nan 4.420 nan 0.000 0.222 348 P C 1.848 179.005 177.300 -0.238 0.000 1.147 348 P CA 0.883 63.824 63.100 -0.264 0.000 0.790 348 P CB -0.159 31.490 31.700 -0.084 0.000 0.780 349 W N -0.617 120.676 121.300 -0.012 0.000 2.468 349 W HA -0.018 4.657 4.660 0.025 0.000 0.262 349 W C 1.032 177.519 176.519 -0.053 0.000 1.241 349 W CA 0.116 57.466 57.345 0.010 0.000 1.232 349 W CB -1.693 27.775 29.460 0.014 0.000 1.124 349 W HN -0.068 nan 8.180 nan 0.000 0.597 350 L N 1.376 122.222 121.223 -0.629 0.000 2.362 350 L HA -0.124 4.229 4.340 0.021 0.000 0.219 350 L C 2.527 179.240 176.870 -0.261 0.000 1.134 350 L CA 1.298 55.757 54.840 -0.635 0.000 0.807 350 L CB -0.488 41.065 42.059 -0.844 0.000 0.927 350 L HN -0.087 nan 8.230 nan 0.000 0.447 351 K N -1.290 118.898 120.400 -0.352 0.000 2.366 351 K HA 0.005 4.337 4.320 0.021 0.000 0.198 351 K C 0.271 176.603 176.600 -0.447 0.000 1.044 351 K CA 0.522 56.525 56.287 -0.473 0.000 0.973 351 K CB 0.117 32.185 32.500 -0.720 0.000 0.767 351 K HN 0.366 nan 8.250 nan 0.000 0.475 352 H N 0.000 119.130 119.070 0.100 0.000 2.539 352 H HA 0.000 4.571 4.556 0.026 0.000 0.296 352 H CA 0.000 56.090 56.048 0.069 0.000 1.023 352 H CB 0.000 29.794 29.762 0.053 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496