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 3f9z_1_A DATA FIRST_RESID 193 DATA SEQUENCE KSKAELQSEE RKRIDELIES GKEEGMKIDL IDGKGRGVIA TKQFSRGDFV DATA SEQUENCE VEFHGDLIEI TDAKKREALY AXXXXTGCYM YYFQYLSKTY CVDATRETNR DATA SEQUENCE LGRLINHSKC GNCQTKLHDI DGVPHLILIA SRDIAAGEEL LYDYGDRSKA 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 0.007 0.000 1.064 194 S N 0.478 116.182 115.700 0.008 0.000 2.624 194 S HA 0.176 4.660 4.470 0.024 0.000 0.263 194 S C 1.137 175.743 174.600 0.011 0.000 1.287 194 S CA -0.439 57.766 58.200 0.009 0.000 0.990 194 S CB 1.561 64.765 63.200 0.008 0.000 0.950 194 S HN 0.786 nan 8.310 nan 0.000 0.561 195 K N 0.757 121.164 120.400 0.012 0.000 2.044 195 K HA -0.170 4.164 4.320 0.024 0.000 0.210 195 K C 2.223 178.832 176.600 0.015 0.000 1.049 195 K CA 1.546 57.842 56.287 0.014 0.000 0.927 195 K CB -0.958 31.551 32.500 0.015 0.000 0.713 195 K HN 0.757 nan 8.250 nan 0.000 0.443 196 A N 1.080 123.908 122.820 0.013 0.000 1.877 196 A HA -0.211 4.123 4.320 0.024 0.000 0.216 196 A C 1.910 179.502 177.584 0.013 0.000 1.186 196 A CA 1.870 53.915 52.037 0.013 0.000 0.620 196 A CB -0.573 18.433 19.000 0.011 0.000 0.822 196 A HN 0.508 nan 8.150 nan 0.000 0.443 197 E N -0.272 119.934 120.200 0.011 0.000 2.085 197 E HA -0.171 4.193 4.350 0.024 0.000 0.194 197 E C 1.957 178.564 176.600 0.011 0.000 0.994 197 E CA 1.256 57.662 56.400 0.009 0.000 0.801 197 E CB -0.307 29.397 29.700 0.007 0.000 0.743 197 E HN 0.628 nan 8.360 nan 0.000 0.453 198 L N 0.700 121.930 121.223 0.013 0.000 2.046 198 L HA -0.255 4.099 4.340 0.024 0.000 0.208 198 L C 2.564 179.447 176.870 0.021 0.000 1.077 198 L CA 1.337 56.187 54.840 0.016 0.000 0.747 198 L CB -0.315 41.754 42.059 0.017 0.000 0.896 198 L HN 0.155 nan 8.230 nan 0.000 0.432 199 Q N -1.115 118.700 119.800 0.023 0.000 2.079 199 Q HA -0.198 4.157 4.340 0.024 0.000 0.200 199 Q C 2.497 178.516 176.000 0.032 0.000 0.974 199 Q CA 1.706 57.527 55.803 0.031 0.000 0.840 199 Q CB -0.147 28.608 28.738 0.029 0.000 0.898 199 Q HN 0.371 nan 8.270 nan 0.000 0.430 200 S N 0.588 116.301 115.700 0.023 0.000 2.359 200 S HA -0.214 4.270 4.470 0.024 0.000 0.224 200 S C 1.702 176.312 174.600 0.016 0.000 1.035 200 S CA 1.410 59.621 58.200 0.019 0.000 1.018 200 S CB -0.072 63.135 63.200 0.012 0.000 0.876 200 S HN 0.331 nan 8.310 nan 0.000 0.448 201 E N 0.440 120.647 120.200 0.012 0.000 2.077 201 E HA -0.184 4.181 4.350 0.024 0.000 0.193 201 E C 2.231 178.834 176.600 0.004 0.000 0.989 201 E CA 1.214 57.617 56.400 0.004 0.000 0.800 201 E CB -0.230 29.472 29.700 0.003 0.000 0.746 201 E HN 0.662 nan 8.360 nan 0.000 0.452 202 E N 1.241 121.451 120.200 0.016 0.000 2.051 202 E HA -0.240 4.124 4.350 0.024 0.000 0.192 202 E C 2.253 178.865 176.600 0.020 0.000 0.991 202 E CA 0.842 57.254 56.400 0.019 0.000 0.799 202 E CB 0.021 29.744 29.700 0.038 0.000 0.748 202 E HN 0.048 nan 8.360 nan 0.000 0.449 203 R N 0.981 121.517 120.500 0.060 0.000 2.096 203 R HA -0.208 4.146 4.340 0.024 0.000 0.240 203 R C 2.451 178.777 176.300 0.044 0.000 1.139 203 R CA 2.115 58.284 56.100 0.115 0.000 0.952 203 R CB -0.165 30.201 30.300 0.110 0.000 0.854 203 R HN -0.007 nan 8.270 nan 0.000 0.436 204 K N 0.065 120.470 120.400 0.008 0.000 2.063 204 K HA -0.177 4.158 4.320 0.024 0.000 0.208 204 K C 2.278 178.835 176.600 -0.072 0.000 1.048 204 K CA 1.663 57.936 56.287 -0.024 0.000 0.928 204 K CB -0.021 32.468 32.500 -0.020 0.000 0.713 204 K HN 0.199 nan 8.250 nan 0.000 0.442 205 R N 0.251 120.703 120.500 -0.080 0.000 2.073 205 R HA -0.104 4.250 4.340 0.024 0.000 0.234 205 R C 2.368 178.517 176.300 -0.252 0.000 1.134 205 R CA 1.682 57.703 56.100 -0.132 0.000 0.952 205 R CB -0.317 29.927 30.300 -0.092 0.000 0.850 205 R HN 0.265 nan 8.270 nan 0.000 0.433 206 I N 0.765 121.179 120.570 -0.259 0.000 2.163 206 I HA -0.265 3.920 4.170 0.024 0.000 0.240 206 I C 1.666 177.511 176.117 -0.453 0.000 1.081 206 I CA 1.267 62.286 61.300 -0.469 0.000 1.353 206 I CB -0.386 37.306 38.000 -0.512 0.000 1.054 206 I HN 0.087 nan 8.210 nan 0.000 0.407 207 D N 0.988 121.254 120.400 -0.224 0.000 2.133 207 D HA -0.227 4.427 4.640 0.024 0.000 0.192 207 D C 2.106 178.288 176.300 -0.196 0.000 1.001 207 D CA 1.477 55.394 54.000 -0.138 0.000 0.844 207 D CB -0.263 40.521 40.800 -0.027 0.000 0.944 207 D HN 0.420 nan 8.370 nan 0.000 0.447 208 E N -0.299 119.784 120.200 -0.195 0.000 2.150 208 E HA -0.066 4.299 4.350 0.024 0.000 0.193 208 E C 2.326 178.785 176.600 -0.234 0.000 0.985 208 E CA 0.247 56.543 56.400 -0.173 0.000 0.814 208 E CB -0.022 29.598 29.700 -0.134 0.000 0.752 208 E HN 0.272 nan 8.360 nan 0.000 0.466 209 L N 0.668 121.659 121.223 -0.386 0.000 2.093 209 L HA -0.149 4.206 4.340 0.024 0.000 0.208 209 L C 2.341 178.973 176.870 -0.396 0.000 1.085 209 L CA 0.754 55.289 54.840 -0.508 0.000 0.755 209 L CB -0.184 41.229 42.059 -1.078 0.000 0.904 209 L HN 0.155 nan 8.230 nan 0.000 0.435 210 I N -0.226 120.108 120.570 -0.394 0.000 2.179 210 I HA -0.301 3.884 4.170 0.024 0.000 0.242 210 I C 2.613 178.644 176.117 -0.144 0.000 1.088 210 I CA 1.390 62.552 61.300 -0.230 0.000 1.357 210 I CB -0.188 37.605 38.000 -0.346 0.000 1.051 210 I HN 0.295 nan 8.210 nan 0.000 0.409 211 E N 1.447 121.558 120.200 -0.149 0.000 2.031 211 E HA -0.231 4.133 4.350 0.024 0.000 0.193 211 E C 2.203 178.759 176.600 -0.072 0.000 0.994 211 E CA 2.265 58.612 56.400 -0.088 0.000 0.800 211 E CB -0.279 29.372 29.700 -0.082 0.000 0.752 211 E HN 0.454 nan 8.360 nan 0.000 0.447 212 S N -0.693 114.952 115.700 -0.091 0.000 2.399 212 S HA -0.024 4.460 4.470 0.024 0.000 0.231 212 S C 1.889 176.450 174.600 -0.065 0.000 1.022 212 S CA 1.042 59.198 58.200 -0.072 0.000 0.983 212 S CB -0.936 62.217 63.200 -0.078 0.000 0.803 212 S HN 0.803 nan 8.310 nan 0.000 0.480 213 G N 1.320 110.078 108.800 -0.070 0.000 2.203 213 G HA2 -0.352 3.622 3.960 0.024 0.000 0.263 213 G HA3 -0.352 3.622 3.960 0.024 0.000 0.263 213 G C -0.033 174.851 174.900 -0.027 0.000 1.012 213 G CA 0.556 45.620 45.100 -0.060 0.000 0.749 213 G HN 0.810 nan 8.290 nan 0.000 0.512 214 K N 0.710 121.099 120.400 -0.017 0.000 2.412 214 K HA 0.312 4.646 4.320 0.024 0.000 0.284 214 K C 0.321 176.969 176.600 0.080 0.000 1.046 214 K CA 0.294 56.587 56.287 0.010 0.000 0.999 214 K CB 0.111 32.605 32.500 -0.011 0.000 0.941 214 K HN 0.389 nan 8.250 nan 0.000 0.474 215 E N 4.275 124.517 120.200 0.070 0.000 3.786 215 E HA 0.079 4.443 4.350 0.024 0.000 0.215 215 E C -1.017 175.645 176.600 0.103 0.000 1.188 215 E CA -0.229 56.233 56.400 0.103 0.000 1.248 215 E CB 0.933 30.667 29.700 0.057 0.000 1.260 215 E HN 0.579 nan 8.360 nan 0.000 0.426 216 E N -0.436 119.838 120.200 0.123 0.000 2.314 216 E HA 0.377 4.741 4.350 0.024 0.000 0.262 216 E C 0.851 177.542 176.600 0.152 0.000 1.093 216 E CA -0.181 56.274 56.400 0.093 0.000 0.908 216 E CB 1.173 30.901 29.700 0.047 0.000 1.091 216 E HN 0.481 nan 8.360 nan 0.000 0.425 217 G N 1.110 109.965 108.800 0.091 0.000 2.148 217 G HA2 -0.287 3.687 3.960 0.024 0.000 0.254 217 G HA3 -0.287 3.687 3.960 0.024 0.000 0.254 217 G C -0.040 175.031 174.900 0.285 0.000 0.981 217 G CA 0.519 45.681 45.100 0.103 0.000 0.670 217 G HN 0.313 nan 8.290 nan 0.000 0.528 218 M N -0.814 118.905 119.600 0.198 0.000 2.550 218 M HA 0.637 5.131 4.480 0.024 0.000 0.292 218 M C -0.231 176.120 176.300 0.084 0.000 1.221 218 M CA -0.856 54.536 55.300 0.153 0.000 0.873 218 M CB 2.730 35.402 32.600 0.119 0.000 1.727 218 M HN 0.321 nan 8.290 nan 0.000 0.459 219 K N 0.940 121.378 120.400 0.064 0.000 2.555 219 K HA 0.683 5.017 4.320 0.024 0.000 0.279 219 K C -1.621 174.998 176.600 0.032 0.000 0.986 219 K CA -0.866 55.446 56.287 0.041 0.000 0.880 219 K CB 1.702 34.222 32.500 0.034 0.000 1.474 219 K HN 0.656 nan 8.250 nan 0.000 0.433 220 I N 1.563 122.147 120.570 0.023 0.000 2.588 220 I HA 0.141 4.325 4.170 0.024 0.000 0.283 220 I C -0.241 175.885 176.117 0.015 0.000 1.119 220 I CA 0.204 61.516 61.300 0.019 0.000 1.419 220 I CB 0.727 38.735 38.000 0.014 0.000 1.394 220 I HN 0.641 nan 8.210 nan 0.000 0.562 221 D N 5.108 125.515 120.400 0.012 0.000 2.552 221 D HA 0.468 5.122 4.640 0.024 0.000 0.239 221 D C -1.059 175.241 176.300 0.000 0.000 1.139 221 D CA -0.503 53.500 54.000 0.006 0.000 0.914 221 D CB 1.959 42.763 40.800 0.005 0.000 1.461 221 D HN 0.223 nan 8.370 nan 0.000 0.462 222 L N 2.178 123.399 121.223 -0.004 0.000 2.265 222 L HA 0.412 4.766 4.340 0.024 0.000 0.288 222 L C -0.259 176.600 176.870 -0.017 0.000 1.058 222 L CA -0.610 54.224 54.840 -0.010 0.000 0.809 222 L CB 0.835 42.889 42.059 -0.008 0.000 1.179 222 L HN 0.250 nan 8.230 nan 0.000 0.429 223 I N 2.369 122.922 120.570 -0.029 0.000 2.404 223 I HA 0.176 4.361 4.170 0.024 0.000 0.293 223 I C 0.039 176.129 176.117 -0.046 0.000 0.992 223 I CA -0.588 60.690 61.300 -0.037 0.000 1.149 223 I CB 1.663 39.634 38.000 -0.048 0.000 1.315 223 I HN 0.495 nan 8.210 nan 0.000 0.446 224 D N 4.688 125.066 120.400 -0.037 0.000 2.502 224 D HA 0.203 4.857 4.640 0.024 0.000 0.249 224 D C 1.259 177.529 176.300 -0.049 0.000 1.188 224 D CA 1.733 55.712 54.000 -0.035 0.000 0.890 224 D CB 0.545 41.329 40.800 -0.027 0.000 1.140 224 D HN 0.902 nan 8.370 nan 0.000 0.505 225 G N 3.875 112.644 108.800 -0.052 0.000 2.176 225 G HA2 -0.313 3.661 3.960 0.024 0.000 0.253 225 G HA3 -0.313 3.661 3.960 0.024 0.000 0.253 225 G C 0.997 175.820 174.900 -0.127 0.000 0.979 225 G CA 0.609 45.670 45.100 -0.064 0.000 0.641 225 G HN 0.580 nan 8.290 nan 0.000 0.530 226 K N -0.206 120.110 120.400 -0.139 0.000 2.450 226 K HA 0.479 4.813 4.320 0.024 0.000 0.206 226 K C 1.553 178.056 176.600 -0.163 0.000 1.148 226 K CA 0.470 56.627 56.287 -0.217 0.000 1.014 226 K CB 1.385 33.753 32.500 -0.220 0.000 0.966 226 K HN 1.378 nan 8.250 nan 0.000 0.566 227 G N 2.473 111.217 108.800 -0.093 0.000 2.496 227 G HA2 -0.297 3.677 3.960 0.024 0.000 0.243 227 G HA3 -0.297 3.677 3.960 0.024 0.000 0.243 227 G C -0.826 174.054 174.900 -0.035 0.000 1.176 227 G CA -0.524 44.546 45.100 -0.051 0.000 0.940 227 G HN 0.209 nan 8.290 nan 0.000 0.573 228 R N 0.602 121.097 120.500 -0.009 0.000 2.594 228 R HA 0.522 4.876 4.340 0.024 0.000 0.272 228 R C 0.723 177.022 176.300 -0.002 0.000 1.074 228 R CA 0.514 56.617 56.100 0.004 0.000 1.105 228 R CB 0.749 31.067 30.300 0.030 0.000 1.008 228 R HN 1.086 nan 8.270 nan 0.000 0.472 229 G N 0.137 108.938 108.800 0.002 0.000 2.798 229 G HA2 0.533 4.507 3.960 0.024 0.000 0.286 229 G HA3 0.533 4.507 3.960 0.024 0.000 0.286 229 G C -1.466 173.447 174.900 0.022 0.000 1.389 229 G CA -0.569 44.535 45.100 0.008 0.000 0.894 229 G HN 0.341 nan 8.290 nan 0.000 0.488 230 V N 0.854 120.786 119.914 0.030 0.000 2.495 230 V HA 0.601 4.736 4.120 0.024 0.000 0.298 230 V C 0.072 176.178 176.094 0.021 0.000 1.031 230 V CA -0.644 61.674 62.300 0.030 0.000 0.871 230 V CB 1.144 32.990 31.823 0.038 0.000 0.988 230 V HN 0.815 nan 8.190 nan 0.000 0.432 231 I N 1.522 122.110 120.570 0.029 0.000 2.603 231 I HA 0.963 5.147 4.170 0.024 0.000 0.300 231 I C 0.327 176.487 176.117 0.072 0.000 1.017 231 I CA -0.854 60.468 61.300 0.036 0.000 1.098 231 I CB 1.960 39.978 38.000 0.030 0.000 1.279 231 I HN 0.631 nan 8.210 nan 0.000 0.437 232 A N 3.319 126.200 122.820 0.101 0.000 2.477 232 A HA 0.411 4.745 4.320 0.024 0.000 0.246 232 A C 0.973 178.651 177.584 0.157 0.000 1.078 232 A CA 0.337 52.507 52.037 0.220 0.000 0.770 232 A CB -0.016 19.154 19.000 0.282 0.000 1.011 232 A HN 0.953 nan 8.150 nan 0.000 0.494 233 T N -1.285 113.363 114.554 0.157 0.000 3.044 233 T HA 0.296 4.660 4.350 0.024 0.000 0.260 233 T C 0.277 174.993 174.700 0.027 0.000 1.019 233 T CA 0.253 62.397 62.100 0.073 0.000 0.921 233 T CB -0.471 68.429 68.868 0.053 0.000 1.053 233 T HN 0.864 nan 8.240 nan 0.000 0.533 234 K N 0.365 120.768 120.400 0.005 0.000 2.509 234 K HA 0.514 4.848 4.320 0.024 0.000 0.266 234 K C -1.010 175.541 176.600 -0.080 0.000 0.987 234 K CA -1.079 55.155 56.287 -0.089 0.000 0.868 234 K CB 1.597 33.973 32.500 -0.208 0.000 1.421 234 K HN 0.010 nan 8.250 nan 0.000 0.444 235 Q N 1.259 121.014 119.800 -0.075 0.000 2.300 235 Q HA 0.136 4.490 4.340 0.024 0.000 0.280 235 Q C -1.463 174.456 176.000 -0.136 0.000 1.033 235 Q CA -0.004 55.788 55.803 -0.018 0.000 0.903 235 Q CB 0.309 29.045 28.738 -0.004 0.000 1.195 235 Q HN 0.452 nan 8.270 nan 0.000 0.386 236 F N 1.422 121.379 119.950 0.012 0.000 2.425 236 F HA 0.364 4.908 4.527 0.027 0.000 0.331 236 F C 0.341 176.150 175.800 0.014 0.000 1.085 236 F CA -0.602 57.407 58.000 0.015 0.000 1.028 236 F CB 1.916 40.923 39.000 0.012 0.000 1.177 236 F HN 0.415 nan 8.300 nan 0.000 0.487 237 S N 1.610 117.415 115.700 0.176 0.000 2.565 237 S HA 0.393 4.877 4.470 0.024 0.000 0.290 237 S C -0.223 174.446 174.600 0.115 0.000 1.150 237 S CA -0.949 57.318 58.200 0.111 0.000 1.058 237 S CB 1.331 64.570 63.200 0.065 0.000 1.032 237 S HN 0.587 nan 8.310 nan 0.000 0.510 238 R N 0.699 121.247 120.500 0.080 0.000 2.494 238 R HA 0.210 4.564 4.340 0.024 0.000 0.291 238 R C 1.252 177.589 176.300 0.063 0.000 0.953 238 R CA 1.489 57.627 56.100 0.063 0.000 1.098 238 R CB -0.654 29.673 30.300 0.046 0.000 0.911 238 R HN 1.055 nan 8.270 nan 0.000 0.407 239 G N 3.038 111.874 108.800 0.060 0.000 2.213 239 G HA2 -0.235 3.739 3.960 0.024 0.000 0.236 239 G HA3 -0.235 3.739 3.960 0.024 0.000 0.236 239 G C -0.355 174.596 174.900 0.085 0.000 0.991 239 G CA 0.120 45.256 45.100 0.061 0.000 0.629 239 G HN 0.685 nan 8.290 nan 0.000 0.517 240 D N 0.231 120.702 120.400 0.118 0.000 2.443 240 D HA 0.372 5.026 4.640 0.024 0.000 0.239 240 D C 0.594 177.004 176.300 0.184 0.000 1.136 240 D CA -0.233 53.876 54.000 0.180 0.000 0.879 240 D CB 0.359 41.324 40.800 0.275 0.000 1.195 240 D HN 0.227 nan 8.370 nan 0.000 0.443 241 F N 2.220 122.198 119.950 0.046 0.000 2.572 241 F HA 0.022 4.564 4.527 0.025 0.000 0.370 241 F C 0.823 176.666 175.800 0.073 0.000 1.103 241 F CA 0.042 58.050 58.000 0.013 0.000 1.286 241 F CB 0.566 39.551 39.000 -0.025 0.000 1.105 241 F HN 0.087 nan 8.300 nan 0.000 0.583 242 V N 5.491 125.046 119.914 -0.598 0.000 2.735 242 V HA 0.260 4.394 4.120 0.024 0.000 0.234 242 V C -0.095 175.625 176.094 -0.622 0.000 1.121 242 V CA 0.638 62.648 62.300 -0.484 0.000 1.160 242 V CB 0.747 32.230 31.823 -0.567 0.000 0.908 242 V HN 0.642 nan 8.190 nan 0.000 0.495 243 V N -0.465 118.832 119.914 -1.029 0.000 3.177 243 V HA 0.364 4.498 4.120 0.024 0.000 0.287 243 V C -1.509 174.259 176.094 -0.543 0.000 1.465 243 V CA -0.746 61.183 62.300 -0.617 0.000 1.020 243 V CB 2.223 33.914 31.823 -0.220 0.000 1.152 243 V HN 0.520 nan 8.190 nan 0.000 0.448 244 E N 2.715 122.878 120.200 -0.061 0.000 2.354 244 E HA 0.265 4.629 4.350 0.024 0.000 0.269 244 E C -1.114 175.525 176.600 0.065 0.000 1.036 244 E CA -0.525 55.914 56.400 0.066 0.000 0.876 244 E CB 0.954 30.793 29.700 0.232 0.000 1.009 244 E HN 0.529 nan 8.360 nan 0.000 0.416 245 F N 5.911 125.823 119.950 -0.064 0.000 2.464 245 F HA 0.084 4.637 4.527 0.043 0.000 0.353 245 F C -0.328 175.504 175.800 0.053 0.000 1.191 245 F CA -0.129 57.866 58.000 -0.008 0.000 1.147 245 F CB 0.054 39.022 39.000 -0.053 0.000 1.294 245 F HN 0.430 nan 8.300 nan 0.000 0.583 246 H N 4.871 123.773 119.070 -0.281 0.000 2.459 246 H HA 0.661 5.232 4.556 0.025 0.000 0.332 246 H C -0.132 175.072 175.328 -0.207 0.000 1.094 246 H CA 0.231 56.197 56.048 -0.137 0.000 1.224 246 H CB 1.329 31.043 29.762 -0.080 0.000 1.449 246 H HN 0.813 nan 8.280 nan 0.000 0.484 247 G N 3.472 112.010 108.800 -0.438 0.000 2.510 247 G HA2 -0.021 3.953 3.960 0.024 0.000 0.277 247 G HA3 -0.021 3.953 3.960 0.024 0.000 0.277 247 G C -1.282 173.485 174.900 -0.221 0.000 1.223 247 G CA -0.630 44.333 45.100 -0.229 0.000 0.887 247 G HN 0.527 nan 8.290 nan 0.000 0.485 248 D N 0.871 121.232 120.400 -0.065 0.000 2.336 248 D HA 0.356 5.011 4.640 0.024 0.000 0.249 248 D C -0.387 175.914 176.300 0.002 0.000 1.213 248 D CA -0.235 53.748 54.000 -0.028 0.000 0.870 248 D CB 1.351 42.165 40.800 0.024 0.000 1.076 248 D HN 0.219 nan 8.370 nan 0.000 0.483 249 L N 6.461 127.671 121.223 -0.022 0.000 2.361 249 L HA 0.329 4.683 4.340 0.024 0.000 0.278 249 L C -0.244 176.660 176.870 0.056 0.000 1.113 249 L CA 0.037 54.891 54.840 0.022 0.000 0.849 249 L CB 0.195 42.226 42.059 -0.046 0.000 1.155 249 L HN 0.319 nan 8.230 nan 0.000 0.452 250 I N 1.161 121.789 120.570 0.096 0.000 3.042 250 I HA 0.736 4.921 4.170 0.024 0.000 0.310 250 I C -0.779 175.409 176.117 0.119 0.000 1.117 250 I CA -0.980 60.374 61.300 0.089 0.000 1.003 250 I CB 2.169 40.195 38.000 0.045 0.000 1.228 250 I HN 0.614 nan 8.210 nan 0.000 0.443 251 E N 2.742 122.973 120.200 0.051 0.000 2.330 251 E HA 0.352 4.716 4.350 0.024 0.000 0.256 251 E C 0.681 177.218 176.600 -0.104 0.000 1.146 251 E CA -0.640 55.691 56.400 -0.114 0.000 0.945 251 E CB 1.492 31.118 29.700 -0.123 0.000 1.182 251 E HN 0.747 nan 8.360 nan 0.000 0.480 252 I N -0.148 120.328 120.570 -0.157 0.000 2.286 252 I HA -0.268 3.917 4.170 0.024 0.000 0.248 252 I C 1.270 177.376 176.117 -0.018 0.000 1.115 252 I CA 1.596 62.861 61.300 -0.058 0.000 1.392 252 I CB -0.050 37.897 38.000 -0.087 0.000 1.065 252 I HN 0.630 nan 8.210 nan 0.000 0.418 253 T N 0.014 114.545 114.554 -0.038 0.000 2.746 253 T HA -0.216 4.148 4.350 0.024 0.000 0.267 253 T C 1.467 176.158 174.700 -0.016 0.000 1.039 253 T CA 1.870 63.955 62.100 -0.025 0.000 1.142 253 T CB -0.294 68.557 68.868 -0.028 0.000 0.866 253 T HN 0.393 nan 8.240 nan 0.000 0.444 254 D N 0.781 121.172 120.400 -0.015 0.000 2.117 254 D HA 0.033 4.688 4.640 0.024 0.000 0.198 254 D C 2.217 178.510 176.300 -0.012 0.000 0.982 254 D CA 1.042 55.034 54.000 -0.014 0.000 0.828 254 D CB -0.268 40.529 40.800 -0.005 0.000 0.967 254 D HN 0.334 nan 8.370 nan 0.000 0.464 255 A N 0.490 123.319 122.820 0.015 0.000 1.902 255 A HA -0.216 4.119 4.320 0.024 0.000 0.217 255 A C 2.059 179.687 177.584 0.075 0.000 1.181 255 A CA 1.534 53.603 52.037 0.053 0.000 0.623 255 A CB -0.418 18.638 19.000 0.093 0.000 0.818 255 A HN 0.178 nan 8.150 nan 0.000 0.443 256 K N -0.367 120.068 120.400 0.059 0.000 2.057 256 K HA -0.153 4.181 4.320 0.024 0.000 0.207 256 K C 2.216 178.801 176.600 -0.025 0.000 1.049 256 K CA 1.542 57.846 56.287 0.028 0.000 0.931 256 K CB -0.162 32.343 32.500 0.008 0.000 0.714 256 K HN 0.480 nan 8.250 nan 0.000 0.440 257 K N 1.263 121.636 120.400 -0.045 0.000 2.009 257 K HA -0.173 4.161 4.320 0.024 0.000 0.210 257 K C 2.167 178.673 176.600 -0.157 0.000 1.049 257 K CA 1.454 57.696 56.287 -0.076 0.000 0.929 257 K CB 0.042 32.505 32.500 -0.061 0.000 0.714 257 K HN 0.067 nan 8.250 nan 0.000 0.440 258 R N 0.336 120.703 120.500 -0.221 0.000 2.081 258 R HA -0.148 4.206 4.340 0.024 0.000 0.235 258 R C 2.313 178.164 176.300 -0.747 0.000 1.131 258 R CA 1.584 57.362 56.100 -0.537 0.000 0.960 258 R CB -0.234 29.799 30.300 -0.445 0.000 0.856 258 R HN 0.395 nan 8.270 nan 0.000 0.436 259 E N 0.337 120.367 120.200 -0.283 0.000 2.274 259 E HA -0.095 4.269 4.350 0.024 0.000 0.194 259 E C 1.784 178.367 176.600 -0.029 0.000 0.996 259 E CA 0.674 57.043 56.400 -0.052 0.000 0.840 259 E CB 0.102 29.877 29.700 0.124 0.000 0.772 259 E HN 0.355 nan 8.360 nan 0.000 0.491 260 A N 0.404 123.181 122.820 -0.071 0.000 1.968 260 A HA -0.087 4.248 4.320 0.024 0.000 0.217 260 A C 1.991 179.557 177.584 -0.030 0.000 1.169 260 A CA 0.738 52.756 52.037 -0.033 0.000 0.638 260 A CB -0.236 18.743 19.000 -0.035 0.000 0.812 260 A HN 0.229 nan 8.150 nan 0.000 0.446 261 L N -2.098 119.062 121.223 -0.104 0.000 2.209 261 L HA -0.043 4.311 4.340 0.024 0.000 0.207 261 L C 2.329 179.250 176.870 0.086 0.000 1.094 261 L CA 0.564 55.373 54.840 -0.052 0.000 0.790 261 L CB -0.429 41.563 42.059 -0.112 0.000 0.932 261 L HN 0.368 nan 8.230 nan 0.000 0.447 262 Y N 0.553 120.889 120.300 0.059 0.000 2.263 262 Y HA 0.058 4.619 4.550 0.019 0.000 0.292 262 Y C 1.881 177.821 175.900 0.068 0.000 1.130 262 Y CA -0.251 57.892 58.100 0.071 0.000 1.179 262 Y CB -1.109 37.405 38.460 0.090 0.000 0.998 262 Y HN 0.060 nan 8.280 nan 0.000 0.532 269 G N 0.309 109.219 108.800 0.184 0.000 2.510 269 G HA2 0.524 4.498 3.960 0.024 0.000 0.280 269 G HA3 0.524 4.498 3.960 0.024 0.000 0.280 269 G C -0.387 174.518 174.900 0.008 0.000 1.386 269 G CA -0.559 44.612 45.100 0.118 0.000 1.047 269 G HN 0.901 nan 8.290 nan 0.000 0.527 270 C N -0.178 118.945 119.300 -0.295 0.000 2.239 270 C HA 0.518 4.993 4.460 0.024 0.000 0.323 270 C C -0.664 174.049 174.990 -0.461 0.000 1.205 270 C CA -0.477 58.404 59.018 -0.228 0.000 1.584 270 C CB -1.473 26.179 27.740 -0.147 0.000 2.201 270 C HN 0.645 nan 8.230 nan 0.000 0.475 271 Y N 1.002 121.324 120.300 0.038 0.000 2.768 271 Y HA 0.368 4.934 4.550 0.026 0.000 0.249 271 Y C 0.529 176.571 175.900 0.236 0.000 1.146 271 Y CA -0.310 57.868 58.100 0.130 0.000 1.171 271 Y CB -0.063 38.435 38.460 0.064 0.000 1.249 271 Y HN 0.526 nan 8.280 nan 0.000 0.567 272 M N 0.696 120.425 119.600 0.215 0.000 2.180 272 M HA 0.303 4.797 4.480 0.024 0.000 0.350 272 M C -1.551 174.751 176.300 0.003 0.000 1.125 272 M CA -0.640 54.746 55.300 0.144 0.000 1.031 272 M CB 1.342 34.021 32.600 0.131 0.000 1.623 272 M HN 0.077 nan 8.290 nan 0.000 0.451 273 Y N 3.439 123.654 120.300 -0.141 0.000 2.464 273 Y HA 0.410 4.963 4.550 0.006 0.000 0.326 273 Y C -1.310 174.557 175.900 -0.055 0.000 0.969 273 Y CA -1.219 56.756 58.100 -0.208 0.000 1.270 273 Y CB 0.517 38.637 38.460 -0.567 0.000 1.103 273 Y HN 0.461 nan 8.280 nan 0.000 0.491 274 Y N 5.956 126.491 120.300 0.391 0.000 2.304 274 Y HA 0.455 5.027 4.550 0.037 0.000 0.327 274 Y C -0.103 176.076 175.900 0.465 0.000 1.209 274 Y CA -0.110 58.181 58.100 0.320 0.000 1.299 274 Y CB 0.716 39.266 38.460 0.149 0.000 1.249 274 Y HN 0.481 nan 8.280 nan 0.000 0.519 275 F N -1.195 118.923 119.950 0.281 0.000 2.741 275 F HA 0.649 5.180 4.527 0.006 0.000 0.313 275 F C -1.711 174.231 175.800 0.238 0.000 1.153 275 F CA -1.461 56.663 58.000 0.206 0.000 0.931 275 F CB 1.413 40.468 39.000 0.091 0.000 1.335 275 F HN 0.155 nan 8.300 nan 0.000 0.460 276 Q N 1.318 121.297 119.800 0.297 0.000 2.282 276 Q HA 0.563 4.917 4.340 0.024 0.000 0.260 276 Q C -2.020 174.220 176.000 0.400 0.000 0.964 276 Q CA -0.674 55.253 55.803 0.207 0.000 0.880 276 Q CB 1.892 30.730 28.738 0.167 0.000 1.286 276 Q HN 0.678 nan 8.270 nan 0.000 0.445 277 Y N 2.495 122.921 120.300 0.211 0.000 2.390 277 Y HA 0.275 4.835 4.550 0.017 0.000 0.324 277 Y C -0.793 175.235 175.900 0.213 0.000 1.151 277 Y CA -0.888 57.349 58.100 0.229 0.000 1.053 277 Y CB 0.917 39.503 38.460 0.210 0.000 1.277 277 Y HN 0.634 nan 8.280 nan 0.000 0.432 278 L N 5.691 126.680 121.223 -0.390 0.000 3.854 278 L HA -0.370 3.984 4.340 0.024 0.000 0.460 278 L C 0.578 177.399 176.870 -0.080 0.000 1.228 278 L CA 1.244 55.901 54.840 -0.305 0.000 0.760 278 L CB -1.916 39.859 42.059 -0.474 0.000 1.597 278 L HN 0.893 nan 8.230 nan 0.000 0.852 279 S N -2.118 113.565 115.700 -0.029 0.000 3.476 279 S HA -0.185 4.299 4.470 0.024 0.000 0.309 279 S C 0.278 174.866 174.600 -0.020 0.000 1.222 279 S CA 1.866 60.057 58.200 -0.014 0.000 0.922 279 S CB -0.691 62.493 63.200 -0.026 0.000 1.023 279 S HN 0.707 nan 8.310 nan 0.000 0.591 280 K N 0.029 120.426 120.400 -0.004 0.000 2.477 280 K HA 0.510 4.845 4.320 0.024 0.000 0.255 280 K C -0.655 175.801 176.600 -0.240 0.000 0.952 280 K CA -0.762 55.443 56.287 -0.137 0.000 0.826 280 K CB 1.695 34.077 32.500 -0.196 0.000 1.331 280 K HN 0.001 nan 8.250 nan 0.000 0.437 281 T N 1.868 116.192 114.554 -0.383 0.000 2.771 281 T HA 0.394 4.759 4.350 0.024 0.000 0.291 281 T C -0.939 173.339 174.700 -0.704 0.000 0.954 281 T CA -0.157 61.734 62.100 -0.348 0.000 1.045 281 T CB 0.043 68.822 68.868 -0.148 0.000 0.917 281 T HN 0.253 nan 8.240 nan 0.000 0.484 282 Y N 0.411 120.436 120.300 -0.459 0.000 2.630 282 Y HA 0.678 5.240 4.550 0.020 0.000 0.337 282 Y C 0.258 175.876 175.900 -0.470 0.000 1.051 282 Y CA -1.065 56.695 58.100 -0.567 0.000 1.121 282 Y CB 1.576 39.479 38.460 -0.927 0.000 1.299 282 Y HN 0.658 nan 8.280 nan 0.000 0.498 283 C N 1.150 120.411 119.300 -0.066 0.000 2.686 283 C HA 0.749 5.224 4.460 0.024 0.000 0.318 283 C C -1.276 173.803 174.990 0.148 0.000 1.160 283 C CA -0.615 58.352 59.018 -0.087 0.000 1.396 283 C CB 0.355 27.849 27.740 -0.409 0.000 1.924 283 C HN 0.589 nan 8.230 nan 0.000 0.471 284 V N 5.293 125.364 119.914 0.261 0.000 2.334 284 V HA 0.283 4.418 4.120 0.024 0.000 0.267 284 V C -0.091 176.188 176.094 0.309 0.000 1.040 284 V CA 0.142 62.610 62.300 0.280 0.000 0.866 284 V CB 1.128 33.178 31.823 0.378 0.000 1.019 284 V HN 0.856 nan 8.190 nan 0.000 0.468 285 D N 4.825 125.336 120.400 0.185 0.000 2.428 285 D HA 0.457 5.112 4.640 0.024 0.000 0.221 285 D C 0.548 176.931 176.300 0.138 0.000 1.123 285 D CA -0.304 53.810 54.000 0.189 0.000 0.869 285 D CB 1.624 42.523 40.800 0.166 0.000 1.032 285 D HN 0.571 nan 8.370 nan 0.000 0.506 286 A N 3.157 126.077 122.820 0.167 0.000 2.507 286 A HA 0.151 4.485 4.320 0.024 0.000 0.270 286 A C 1.722 179.240 177.584 -0.109 0.000 1.318 286 A CA -0.258 51.765 52.037 -0.022 0.000 0.924 286 A CB -0.123 18.723 19.000 -0.257 0.000 1.061 286 A HN 0.536 nan 8.150 nan 0.000 0.516 287 T N -0.023 114.490 114.554 -0.068 0.000 2.720 287 T HA -0.124 4.240 4.350 0.024 0.000 0.268 287 T C 1.243 175.733 174.700 -0.349 0.000 1.037 287 T CA 1.007 62.947 62.100 -0.266 0.000 1.144 287 T CB -0.232 68.406 68.868 -0.383 0.000 0.864 287 T HN 0.576 nan 8.240 nan 0.000 0.444 288 R N 2.862 123.248 120.500 -0.189 0.000 2.484 288 R HA 0.008 4.362 4.340 0.024 0.000 0.293 288 R C -0.074 176.113 176.300 -0.188 0.000 1.023 288 R CA -0.018 55.993 56.100 -0.148 0.000 1.037 288 R CB 0.335 30.599 30.300 -0.060 0.000 0.951 288 R HN 0.479 nan 8.270 nan 0.000 0.418 289 E N 3.616 123.709 120.200 -0.178 0.000 2.220 289 E HA 0.021 4.385 4.350 0.024 0.000 0.272 289 E C -0.123 176.413 176.600 -0.107 0.000 1.099 289 E CA -0.052 56.247 56.400 -0.168 0.000 0.907 289 E CB 0.603 30.220 29.700 -0.138 0.000 1.022 289 E HN 0.638 nan 8.360 nan 0.000 0.428 290 T N -0.167 114.324 114.554 -0.106 0.000 2.858 290 T HA 0.235 4.600 4.350 0.024 0.000 0.285 290 T C 0.424 175.082 174.700 -0.069 0.000 1.052 290 T CA -0.914 61.143 62.100 -0.072 0.000 1.009 290 T CB 0.968 69.803 68.868 -0.055 0.000 1.241 290 T HN 0.399 nan 8.240 nan 0.000 0.542 291 N N -0.156 118.508 118.700 -0.060 0.000 2.461 291 N HA 0.063 4.817 4.740 0.024 0.000 0.188 291 N C -0.021 175.454 175.510 -0.059 0.000 1.134 291 N CA -0.371 52.648 53.050 -0.052 0.000 0.878 291 N CB 0.131 38.592 38.487 -0.044 0.000 0.972 291 N HN 0.147 nan 8.380 nan 0.000 0.456 292 R N 1.047 121.500 120.500 -0.078 0.000 2.491 292 R HA 0.098 4.452 4.340 0.024 0.000 0.283 292 R C 1.027 177.290 176.300 -0.062 0.000 1.072 292 R CA 0.001 56.049 56.100 -0.087 0.000 1.048 292 R CB 0.597 30.833 30.300 -0.107 0.000 0.983 292 R HN 0.228 nan 8.270 nan 0.000 0.450 293 L N 1.365 122.565 121.223 -0.039 0.000 2.416 293 L HA 0.087 4.442 4.340 0.024 0.000 0.216 293 L C 2.194 179.070 176.870 0.009 0.000 1.098 293 L CA 0.895 55.730 54.840 -0.008 0.000 0.840 293 L CB -0.208 41.856 42.059 0.008 0.000 0.981 293 L HN 0.826 nan 8.230 nan 0.000 0.462 294 G N 1.524 110.312 108.800 -0.020 0.000 2.442 294 G HA2 -0.280 3.694 3.960 0.024 0.000 0.219 294 G HA3 -0.280 3.694 3.960 0.024 0.000 0.219 294 G C 1.645 176.609 174.900 0.107 0.000 1.141 294 G CA 0.859 45.980 45.100 0.035 0.000 0.763 294 G HN 0.483 nan 8.290 nan 0.000 0.554 295 R N 0.118 120.552 120.500 -0.110 0.000 2.193 295 R HA 0.141 4.495 4.340 0.024 0.000 0.229 295 R C 1.836 178.300 176.300 0.273 0.000 1.110 295 R CA 0.923 57.006 56.100 -0.028 0.000 0.988 295 R CB -0.474 29.722 30.300 -0.173 0.000 0.871 295 R HN 0.389 nan 8.270 nan 0.000 0.458 296 L N 1.174 122.511 121.223 0.190 0.000 2.592 296 L HA 0.291 4.645 4.340 0.024 0.000 0.227 296 L C 0.628 177.614 176.870 0.193 0.000 1.127 296 L CA -0.287 54.671 54.840 0.196 0.000 0.884 296 L CB 0.080 42.205 42.059 0.109 0.000 1.065 296 L HN 0.097 nan 8.230 nan 0.000 0.457 297 I N 0.966 121.699 120.570 0.272 0.000 2.471 297 I HA 0.010 4.194 4.170 0.024 0.000 0.286 297 I C 0.366 176.645 176.117 0.270 0.000 1.079 297 I CA -0.051 61.417 61.300 0.280 0.000 1.398 297 I CB 0.396 38.639 38.000 0.404 0.000 1.403 297 I HN 0.198 nan 8.210 nan 0.000 0.530 298 N N 3.907 122.648 118.700 0.069 0.000 2.366 298 N HA 0.174 4.928 4.740 0.024 0.000 0.277 298 N C -0.520 174.761 175.510 -0.382 0.000 1.275 298 N CA -0.409 52.571 53.050 -0.117 0.000 0.964 298 N CB 0.424 38.797 38.487 -0.190 0.000 1.167 298 N HN 0.549 nan 8.380 nan 0.000 0.568 299 H N -1.252 117.341 119.070 -0.796 0.000 2.463 299 H HA 0.537 5.106 4.556 0.021 0.000 0.332 299 H C -1.013 174.084 175.328 -0.386 0.000 1.127 299 H CA -0.316 55.172 56.048 -0.933 0.000 1.238 299 H CB 0.882 29.877 29.762 -1.277 0.000 1.478 299 H HN 0.335 nan 8.280 nan 0.000 0.499 300 S N 2.896 117.988 115.700 -1.014 0.000 2.535 300 S HA 0.215 4.699 4.470 0.024 0.000 0.272 300 S C 0.051 174.235 174.600 -0.693 0.000 1.149 300 S CA -0.898 56.830 58.200 -0.787 0.000 0.888 300 S CB 1.252 64.267 63.200 -0.309 0.000 1.110 300 S HN 0.853 nan 8.310 nan 0.000 0.463 301 K N 1.303 121.449 120.400 -0.424 0.000 2.439 301 K HA 0.116 4.450 4.320 0.024 0.000 0.197 301 K C 0.001 176.556 176.600 -0.074 0.000 1.041 301 K CA 0.730 56.931 56.287 -0.142 0.000 0.970 301 K CB -0.112 32.374 32.500 -0.024 0.000 0.773 301 K HN 0.561 nan 8.250 nan 0.000 0.479 302 C N 0.988 120.236 119.300 -0.087 0.000 3.114 302 C HA 0.341 4.816 4.460 0.024 0.000 0.215 302 C C 0.989 175.949 174.990 -0.050 0.000 1.759 302 C CA -1.490 57.504 59.018 -0.040 0.000 1.455 302 C CB -0.378 27.352 27.740 -0.017 0.000 2.528 302 C HN 0.410 nan 8.230 nan 0.000 0.511 303 G N 1.895 110.659 108.800 -0.060 0.000 2.504 303 G HA2 0.313 4.287 3.960 0.024 0.000 0.257 303 G HA3 0.313 4.287 3.960 0.024 0.000 0.257 303 G C 0.623 175.519 174.900 -0.008 0.000 1.451 303 G CA 0.163 45.236 45.100 -0.045 0.000 1.059 303 G HN 0.544 nan 8.290 nan 0.000 0.550 304 N N -2.681 116.022 118.700 0.005 0.000 2.118 304 N HA 0.164 4.918 4.740 0.024 0.000 0.226 304 N C -0.393 175.115 175.510 -0.003 0.000 1.305 304 N CA -0.322 52.728 53.050 0.001 0.000 0.890 304 N CB 0.134 38.616 38.487 -0.009 0.000 1.118 304 N HN 0.322 nan 8.380 nan 0.000 0.511 305 C N 0.276 119.594 119.300 0.031 0.000 2.707 305 C HA 0.704 5.178 4.460 0.024 0.000 0.313 305 C C -0.834 174.193 174.990 0.061 0.000 1.209 305 C CA -0.670 58.356 59.018 0.013 0.000 1.635 305 C CB 1.518 29.254 27.740 -0.006 0.000 2.206 305 C HN 0.408 nan 8.230 nan 0.000 0.485 306 Q N 1.089 120.893 119.800 0.006 0.000 2.321 306 Q HA 0.505 4.859 4.340 0.024 0.000 0.270 306 Q C -0.632 175.339 176.000 -0.049 0.000 1.032 306 Q CA 0.148 55.966 55.803 0.024 0.000 0.784 306 Q CB 1.366 30.118 28.738 0.025 0.000 1.264 306 Q HN 0.793 nan 8.270 nan 0.000 0.448 307 T N 4.215 118.737 114.554 -0.054 0.000 2.884 307 T HA 0.453 4.817 4.350 0.024 0.000 0.298 307 T C -0.463 174.168 174.700 -0.115 0.000 0.998 307 T CA -0.311 61.691 62.100 -0.163 0.000 1.124 307 T CB 0.459 69.200 68.868 -0.211 0.000 0.931 307 T HN 0.400 nan 8.240 nan 0.000 0.531 308 K N 1.643 121.957 120.400 -0.142 0.000 2.426 308 K HA 0.465 4.799 4.320 0.024 0.000 0.251 308 K C -1.183 175.343 176.600 -0.122 0.000 0.941 308 K CA -1.115 55.126 56.287 -0.078 0.000 0.808 308 K CB 2.283 34.775 32.500 -0.013 0.000 1.265 308 K HN 0.236 nan 8.250 nan 0.000 0.432 309 L N 2.482 123.648 121.223 -0.095 0.000 2.331 309 L HA 0.218 4.572 4.340 0.024 0.000 0.278 309 L C -0.826 176.052 176.870 0.014 0.000 1.106 309 L CA 0.237 55.004 54.840 -0.121 0.000 0.824 309 L CB -0.024 42.001 42.059 -0.056 0.000 1.142 309 L HN 0.571 nan 8.230 nan 0.000 0.443 310 H N 3.309 122.330 119.070 -0.082 0.000 2.727 310 H HA 0.360 4.929 4.556 0.022 0.000 0.330 310 H C -1.190 174.143 175.328 0.009 0.000 0.986 310 H CA -0.571 55.471 56.048 -0.010 0.000 1.251 310 H CB 0.825 30.595 29.762 0.013 0.000 1.493 310 H HN 0.650 nan 8.280 nan 0.000 0.515 311 D N 5.136 125.360 120.400 -0.293 0.000 2.249 311 D HA 0.186 4.841 4.640 0.024 0.000 0.246 311 D C -0.386 175.807 176.300 -0.178 0.000 1.114 311 D CA -0.297 53.612 54.000 -0.152 0.000 0.854 311 D CB 0.777 41.562 40.800 -0.025 0.000 1.132 311 D HN 0.575 nan 8.370 nan 0.000 0.461 312 I N 3.069 123.645 120.570 0.011 0.000 2.390 312 I HA 0.094 4.278 4.170 0.024 0.000 0.283 312 I C 0.070 176.211 176.117 0.040 0.000 1.016 312 I CA -0.670 60.647 61.300 0.028 0.000 1.151 312 I CB 1.326 39.380 38.000 0.090 0.000 1.293 312 I HN 0.272 nan 8.210 nan 0.000 0.458 313 D N 5.388 125.800 120.400 0.020 0.000 2.782 313 D HA -0.227 4.427 4.640 0.024 0.000 0.231 313 D C 1.145 177.472 176.300 0.045 0.000 1.163 313 D CA 1.652 55.670 54.000 0.030 0.000 0.680 313 D CB -0.727 40.089 40.800 0.027 0.000 1.062 313 D HN 1.179 nan 8.370 nan 0.000 0.425 314 G N -1.892 106.947 108.800 0.065 0.000 2.179 314 G HA2 -0.195 3.779 3.960 0.024 0.000 0.220 314 G HA3 -0.195 3.779 3.960 0.024 0.000 0.220 314 G C 0.110 175.044 174.900 0.056 0.000 0.990 314 G CA 0.113 45.278 45.100 0.109 0.000 0.646 314 G HN 0.801 nan 8.290 nan 0.000 0.517 315 V N 2.879 122.774 119.914 -0.031 0.000 2.384 315 V HA 0.741 4.875 4.120 0.024 0.000 0.287 315 V C -2.197 173.698 176.094 -0.331 0.000 1.020 315 V CA -2.157 60.034 62.300 -0.182 0.000 0.850 315 V CB 2.081 33.833 31.823 -0.118 0.000 0.987 315 V HN 0.126 nan 8.190 nan 0.000 0.436 316 P HA 0.361 nan 4.420 nan 0.000 0.280 316 P C -1.158 175.801 177.300 -0.568 0.000 1.244 316 P CA 0.010 62.718 63.100 -0.654 0.000 0.784 316 P CB 0.608 31.754 31.700 -0.923 0.000 0.913 317 H N 2.085 120.999 119.070 -0.260 0.000 2.637 317 H HA 0.374 4.945 4.556 0.024 0.000 0.363 317 H C -0.207 174.940 175.328 -0.301 0.000 1.131 317 H CA -0.843 55.086 56.048 -0.199 0.000 1.183 317 H CB 1.929 31.673 29.762 -0.030 0.000 1.637 317 H HN 0.287 nan 8.280 nan 0.000 0.531 318 L N 4.959 126.021 121.223 -0.269 0.000 2.260 318 L HA 0.386 4.740 4.340 0.024 0.000 0.289 318 L C 0.392 177.163 176.870 -0.165 0.000 1.057 318 L CA -0.464 54.148 54.840 -0.380 0.000 0.811 318 L CB 0.407 42.065 42.059 -0.668 0.000 1.184 318 L HN 0.408 nan 8.230 nan 0.000 0.429 319 I N 0.907 121.383 120.570 -0.158 0.000 2.740 319 I HA 0.529 4.713 4.170 0.024 0.000 0.303 319 I C -0.980 174.988 176.117 -0.248 0.000 1.044 319 I CA -0.957 60.257 61.300 -0.143 0.000 1.064 319 I CB 2.200 40.198 38.000 -0.004 0.000 1.249 319 I HN 0.278 nan 8.210 nan 0.000 0.433 320 L N 5.715 126.719 121.223 -0.366 0.000 2.282 320 L HA 0.530 4.884 4.340 0.024 0.000 0.288 320 L C -0.335 176.328 176.870 -0.345 0.000 1.033 320 L CA -0.511 54.125 54.840 -0.340 0.000 0.807 320 L CB 1.518 43.371 42.059 -0.342 0.000 1.209 320 L HN 0.515 nan 8.230 nan 0.000 0.423 321 I N 2.366 122.820 120.570 -0.194 0.000 2.493 321 I HA 0.417 4.601 4.170 0.024 0.000 0.298 321 I C 0.633 176.698 176.117 -0.087 0.000 0.998 321 I CA -0.919 60.313 61.300 -0.113 0.000 1.137 321 I CB 1.786 39.764 38.000 -0.036 0.000 1.310 321 I HN 0.563 nan 8.210 nan 0.000 0.445 322 A N 3.913 126.698 122.820 -0.059 0.000 2.454 322 A HA 0.317 4.651 4.320 0.024 0.000 0.260 322 A C 1.038 178.623 177.584 0.002 0.000 1.106 322 A CA 0.142 52.157 52.037 -0.037 0.000 0.780 322 A CB 0.051 19.057 19.000 0.011 0.000 1.044 322 A HN 0.853 nan 8.150 nan 0.000 0.498 323 S N 1.868 117.570 115.700 0.003 0.000 2.548 323 S HA 0.232 4.716 4.470 0.024 0.000 0.215 323 S C 0.582 175.196 174.600 0.023 0.000 0.976 323 S CA 0.192 58.402 58.200 0.017 0.000 0.908 323 S CB -0.251 62.960 63.200 0.019 0.000 0.781 323 S HN 0.989 nan 8.310 nan 0.000 0.519 324 R N -0.827 119.689 120.500 0.026 0.000 2.728 324 R HA 0.464 4.818 4.340 0.024 0.000 0.274 324 R C -2.275 174.054 176.300 0.048 0.000 1.030 324 R CA -0.990 55.130 56.100 0.033 0.000 0.876 324 R CB -0.263 30.053 30.300 0.026 0.000 1.259 324 R HN -0.129 nan 8.270 nan 0.000 0.468 325 D N 1.033 121.465 120.400 0.053 0.000 2.488 325 D HA 0.177 4.831 4.640 0.024 0.000 0.238 325 D C -0.145 176.200 176.300 0.075 0.000 1.138 325 D CA 0.575 54.618 54.000 0.072 0.000 0.873 325 D CB 0.559 41.392 40.800 0.056 0.000 1.183 325 D HN 0.328 nan 8.370 nan 0.000 0.458 326 I N 1.524 122.165 120.570 0.118 0.000 2.406 326 I HA 0.381 4.565 4.170 0.024 0.000 0.290 326 I C 0.349 176.546 176.117 0.133 0.000 0.999 326 I CA -1.015 60.355 61.300 0.116 0.000 1.124 326 I CB 1.725 39.800 38.000 0.125 0.000 1.289 326 I HN 0.292 nan 8.210 nan 0.000 0.441 327 A N 4.788 127.660 122.820 0.087 0.000 2.371 327 A HA 0.699 5.033 4.320 0.024 0.000 0.257 327 A C 0.460 178.096 177.584 0.086 0.000 1.089 327 A CA -0.348 51.731 52.037 0.070 0.000 0.794 327 A CB 0.500 19.527 19.000 0.045 0.000 1.029 327 A HN 0.845 nan 8.150 nan 0.000 0.488 328 A N 0.631 123.490 122.820 0.066 0.000 2.511 328 A HA 0.484 4.818 4.320 0.024 0.000 0.242 328 A C 1.590 179.204 177.584 0.051 0.000 1.069 328 A CA 0.771 52.846 52.037 0.063 0.000 0.763 328 A CB -0.688 18.332 19.000 0.033 0.000 1.001 328 A HN 2.742 nan 8.150 nan 0.000 0.498 329 G N 1.012 109.845 108.800 0.055 0.000 2.199 329 G HA2 -0.251 3.724 3.960 0.024 0.000 0.254 329 G HA3 -0.251 3.724 3.960 0.024 0.000 0.254 329 G C 0.160 175.080 174.900 0.034 0.000 0.982 329 G CA 0.631 45.754 45.100 0.039 0.000 0.632 329 G HN 1.457 nan 8.290 nan 0.000 0.529 330 E N 0.728 120.953 120.200 0.041 0.000 2.319 330 E HA 0.602 4.966 4.350 0.024 0.000 0.268 330 E C 0.055 176.667 176.600 0.020 0.000 1.050 330 E CA -0.665 55.751 56.400 0.026 0.000 0.878 330 E CB 1.113 30.828 29.700 0.025 0.000 1.066 330 E HN 0.324 nan 8.360 nan 0.000 0.406 331 E N 3.140 123.342 120.200 0.003 0.000 2.344 331 E HA 0.082 4.446 4.350 0.024 0.000 0.270 331 E C -0.492 176.099 176.600 -0.014 0.000 1.021 331 E CA -0.408 55.988 56.400 -0.006 0.000 0.887 331 E CB 0.633 30.321 29.700 -0.020 0.000 0.997 331 E HN 0.470 nan 8.360 nan 0.000 0.429 332 L N 5.671 126.885 121.223 -0.015 0.000 2.416 332 L HA 0.269 4.623 4.340 0.024 0.000 0.272 332 L C -0.190 176.690 176.870 0.017 0.000 1.161 332 L CA 0.020 54.848 54.840 -0.021 0.000 0.845 332 L CB 0.213 42.247 42.059 -0.042 0.000 1.119 332 L HN 0.477 nan 8.230 nan 0.000 0.464 333 L N 4.438 125.680 121.223 0.031 0.000 2.513 333 L HA 0.483 4.838 4.340 0.024 0.000 0.261 333 L C -1.106 175.819 176.870 0.092 0.000 0.945 333 L CA -0.768 54.070 54.840 -0.003 0.000 0.848 333 L CB 2.055 44.059 42.059 -0.091 0.000 1.334 333 L HN 0.490 nan 8.230 nan 0.000 0.407 334 Y N -0.963 119.340 120.300 0.005 0.000 2.638 334 Y HA 0.625 5.183 4.550 0.012 0.000 0.339 334 Y C -0.867 175.061 175.900 0.046 0.000 1.084 334 Y CA -1.392 56.731 58.100 0.039 0.000 1.068 334 Y CB 1.165 39.696 38.460 0.118 0.000 1.294 334 Y HN 0.456 nan 8.280 nan 0.000 0.480 335 D N 1.117 121.632 120.400 0.192 0.000 2.338 335 D HA 0.062 4.717 4.640 0.024 0.000 0.255 335 D C 0.197 176.774 176.300 0.462 0.000 1.237 335 D CA 0.198 54.309 54.000 0.186 0.000 0.883 335 D CB 0.284 41.184 40.800 0.168 0.000 1.087 335 D HN 0.583 nan 8.370 nan 0.000 0.485 336 Y N 2.677 123.151 120.300 0.291 0.000 2.293 336 Y HA 0.043 4.601 4.550 0.014 0.000 0.291 336 Y C 2.355 178.265 175.900 0.016 0.000 1.137 336 Y CA 1.083 59.201 58.100 0.030 0.000 1.202 336 Y CB -0.460 37.932 38.460 -0.114 0.000 0.990 336 Y HN 0.714 nan 8.280 nan 0.000 0.537 337 G N -0.364 108.579 108.800 0.238 0.000 2.176 337 G HA2 -0.262 3.712 3.960 0.024 0.000 0.253 337 G HA3 -0.262 3.712 3.960 0.024 0.000 0.253 337 G C -0.058 174.876 174.900 0.057 0.000 0.979 337 G CA 0.252 45.440 45.100 0.148 0.000 0.641 337 G HN 0.369 nan 8.290 nan 0.000 0.530 338 D N 0.257 120.654 120.400 -0.005 0.000 2.365 338 D HA 0.462 5.116 4.640 0.024 0.000 0.237 338 D C 1.426 177.661 176.300 -0.108 0.000 1.190 338 D CA -0.469 53.491 54.000 -0.066 0.000 0.867 338 D CB 0.263 41.001 40.800 -0.103 0.000 1.050 338 D HN 0.414 nan 8.370 nan 0.000 0.491 339 R N 1.509 121.965 120.500 -0.073 0.000 2.432 339 R HA 0.101 4.455 4.340 0.024 0.000 0.260 339 R C 0.712 176.960 176.300 -0.087 0.000 0.935 339 R CA -0.288 55.763 56.100 -0.082 0.000 1.080 339 R CB 0.318 30.592 30.300 -0.044 0.000 1.155 339 R HN 0.399 nan 8.270 nan 0.000 0.531 340 S N 0.687 116.335 115.700 -0.086 0.000 2.560 340 S HA -0.003 4.481 4.470 0.024 0.000 0.284 340 S C 1.175 175.725 174.600 -0.083 0.000 1.327 340 S CA -0.468 57.687 58.200 -0.075 0.000 1.055 340 S CB 1.468 64.625 63.200 -0.071 0.000 0.868 340 S HN -0.021 nan 8.310 nan 0.000 0.506 341 K N 2.950 123.309 120.400 -0.068 0.000 2.063 341 K HA -0.070 4.264 4.320 0.024 0.000 0.208 341 K C 2.195 178.754 176.600 -0.068 0.000 1.048 341 K CA 1.931 58.178 56.287 -0.067 0.000 0.928 341 K CB -1.308 31.161 32.500 -0.052 0.000 0.713 341 K HN 0.829 nan 8.250 nan 0.000 0.442 342 A N -0.162 122.624 122.820 -0.057 0.000 1.877 342 A HA -0.148 4.186 4.320 0.024 0.000 0.216 342 A C 2.346 179.904 177.584 -0.043 0.000 1.186 342 A CA 2.328 54.337 52.037 -0.046 0.000 0.620 342 A CB -0.916 18.062 19.000 -0.036 0.000 0.822 342 A HN 0.375 nan 8.150 nan 0.000 0.443 343 S N -0.139 115.529 115.700 -0.052 0.000 2.368 343 S HA -0.129 4.355 4.470 0.024 0.000 0.224 343 S C 1.909 176.456 174.600 -0.088 0.000 1.029 343 S CA 1.442 59.620 58.200 -0.037 0.000 0.988 343 S CB -0.602 62.533 63.200 -0.109 0.000 0.838 343 S HN 0.754 nan 8.310 nan 0.000 0.462 344 I N 0.098 120.576 120.570 -0.154 0.000 2.546 344 I HA -0.007 4.177 4.170 0.024 0.000 0.255 344 I C 1.886 177.899 176.117 -0.173 0.000 1.163 344 I CA 1.316 62.489 61.300 -0.212 0.000 1.457 344 I CB -0.420 37.459 38.000 -0.201 0.000 1.092 344 I HN 0.151 nan 8.210 nan 0.000 0.434 345 E N 1.841 121.965 120.200 -0.127 0.000 2.110 345 E HA -0.148 4.216 4.350 0.024 0.000 0.193 345 E C 2.322 178.833 176.600 -0.149 0.000 0.988 345 E CA 1.583 57.917 56.400 -0.111 0.000 0.804 345 E CB -0.119 29.531 29.700 -0.083 0.000 0.745 345 E HN 0.713 nan 8.360 nan 0.000 0.458 346 A N 0.112 122.815 122.820 -0.194 0.000 2.030 346 A HA -0.011 4.323 4.320 0.024 0.000 0.215 346 A C 0.549 177.740 177.584 -0.655 0.000 1.164 346 A CA 0.474 52.287 52.037 -0.374 0.000 0.697 346 A CB 0.205 18.990 19.000 -0.358 0.000 0.827 346 A HN 0.203 nan 8.150 nan 0.000 0.457 347 H N -0.986 117.913 119.070 -0.285 0.000 2.429 347 H HA 0.194 4.765 4.556 0.025 0.000 0.231 347 H C -2.324 172.539 175.328 -0.775 0.000 1.416 347 H CA -1.445 54.260 56.048 -0.572 0.000 1.443 347 H CB 0.679 29.947 29.762 -0.824 0.000 1.591 347 H HN 0.245 nan 8.280 nan 0.000 0.507 348 P HA -0.157 nan 4.420 nan 0.000 0.225 348 P C 1.839 179.066 177.300 -0.122 0.000 1.148 348 P CA 0.903 63.891 63.100 -0.188 0.000 0.779 348 P CB -0.215 31.473 31.700 -0.021 0.000 0.780 349 W N -0.649 120.698 121.300 0.078 0.000 2.538 349 W HA -0.033 4.643 4.660 0.028 0.000 0.254 349 W C 0.971 177.518 176.519 0.048 0.000 1.249 349 W CA 0.084 57.495 57.345 0.110 0.000 1.253 349 W CB -1.700 27.798 29.460 0.064 0.000 1.130 349 W HN -0.061 nan 8.180 nan 0.000 0.618 350 L N 1.276 122.152 121.223 -0.579 0.000 2.362 350 L HA -0.091 4.263 4.340 0.024 0.000 0.219 350 L C 2.427 179.190 176.870 -0.179 0.000 1.134 350 L CA 1.236 55.726 54.840 -0.584 0.000 0.807 350 L CB -0.441 41.135 42.059 -0.806 0.000 0.927 350 L HN -0.096 nan 8.230 nan 0.000 0.447 351 K N -1.373 118.863 120.400 -0.272 0.000 2.418 351 K HA 0.057 4.391 4.320 0.024 0.000 0.195 351 K C 0.191 176.463 176.600 -0.548 0.000 1.035 351 K CA 0.388 56.396 56.287 -0.464 0.000 1.003 351 K CB 0.190 32.281 32.500 -0.681 0.000 0.793 351 K HN 0.364 nan 8.250 nan 0.000 0.494 352 H N 0.000 119.139 119.070 0.115 0.000 2.539 352 H HA 0.000 4.574 4.556 0.029 0.000 0.296 352 H CA 0.000 56.087 56.048 0.065 0.000 1.023 352 H CB 0.000 29.797 29.762 0.059 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496